Datasets:
LeMaterial
/
LeMat-Traj

Dataset card Data Studio Files
xet
Community
2
elements
listlengths
1
9
nsites
int32
1
444
chemical_formula_anonymous
stringlengths
1
18
chemical_formula_reduced
stringlengths
1
23
chemical_formula_descriptive
stringlengths
1
34
nelements
int8
1
9
dimension_types
listlengths
3
3
nperiodic_dimensions
int8
3
3
lattice_vectors
listlengths
3
3
immutable_id
stringlengths
5
12
cartesian_site_positions
listlengths
1
444
species
stringlengths
138
1.25k
species_at_sites
listlengths
1
444
last_modified
stringdate
2011-05-12 00:00:00
2025-04-16 00:00:00
elements_ratios
listlengths
1
9
stress_tensor
listlengths
3
3
energy
float64
-2,420.44
2.57
energy_corrected
float64
-2,475.88
2.57
⌀
forces
listlengths
1
444
functional
stringclasses
1 value
cross_compatibility
bool
1 class
space_group_it_number
int32
1
230
id
stringlengths
13
21
relaxation_step
int32
0
741
relaxation_number
int32
0
2
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6170159, 0, 0 ], [ 0, 9.02835193, 0.0836425 ], [ 0, 0.15524533, 10.52561426 ] ]
agm005266099
[ [ 4.974878011963694, 8.454479518219896, 6.5687920413400835 ], [ 5.051197085270479, 8.239196058546884, 1.317886357631867 ], [ 6.5741915656475856, 6.699204536315287, 9.299645563232398 ], [ 3.325716955591448, 6.721128646238436, 9.380688030647637 ], [ 3.4347060229908255, 6.727638469520213, 3.8990908777440336 ], [ 0.126198072990825, 2.455958790479786, 6.710165882255966 ], [ 3.265683615647585, 2.484392723684712, 1.3096111967676007 ], [ 0.017209005591448, 2.4624686137615623, 1.2285687293523628 ], [ 1.742689135270479, 0.9444012014531156, 9.291370402368132 ], [ 1.666370061963695, 0.7291177417801019, 4.040464718659916 ], [ 1.6236014428851582, 5.941716937515898, 6.354503468874141 ], [ 1.596303274640503, 5.9428045700513765, 1.3568408360056161 ], [ 4.904811224640503, 3.2407926899486226, 9.252415923994384 ], [ 4.932109392885158, 3.2418803224841004, 4.254753291125859 ], [ 4.957977623993823, 5.37349702338466, 6.786588946524204 ], [ 4.944978893279227, 5.236319937083927, 1.5830580199570705 ], [ 1.636470943279227, 3.947277322916073, 9.02619874004293 ], [ 1.649469673993823, 3.810100236615339, 3.8226678134757948 ], [ 1.635338639518419, 8.426222401142708, 6.833591415436195 ], [ 1.687428715065445, 8.586855383314603, 1.4670273425983718 ], [ 4.995936665065446, 0.5967418766853961, 9.142229417401628 ], [ 4.94384658951842, 0.7573748588572919, 3.775665344563804 ], [ 4.962984455244717, 8.32981731386523, 9.163111718260195 ], [ 4.810261610827629, 8.549332025081357, 3.6336112323040375 ], [ 1.7037049199254701, 7.934023279500746, 5.6191429427111785 ], [ 1.6312851879183972, 7.975785849133489, 0.3093171068703352 ], [ 1.699308045200238, 7.525690983184877, 7.798547984567755 ], [ 1.7612810971850272, 7.8716410627462805, 2.546154640881742 ], [ 6.219540952539101, 6.243627485760738, 6.4810131329306735 ], [ 3.7340528744401307, 6.204841934873279, 6.293087311728504 ], [ 6.162831472022126, 6.139538639458503, 1.2627545435358845 ], [ 3.701343310592455, 6.138777328984829, 1.323507873397711 ], [ 1.627460685068515, 5.223756539410591, 9.879471503497832 ], [ 1.7308763723156402, 5.18281786842091, 4.547702846410437 ], [ 4.86611445246619, 5.15061766762236, 8.317981154920604 ], [ 4.928668478446999, 4.829801199664614, 3.103954281940934 ], [ 1.620160528446999, 4.353796060335385, 7.505302478059066 ], [ 1.55760650246619, 4.0329795923776395, 2.2912756050793943 ], [ 5.03938432231564, 4.000779391579088, 6.061553913589563 ], [ 4.935968635068516, 3.959840720589408, 0.7297852565021659 ], [ 2.854323522022126, 3.044058620541497, 9.346502216464115 ], [ 0.39283536059245505, 3.0448199310151693, 9.285748886602288 ], [ 2.911033002539101, 2.9399697742392608, 4.128243627069326 ], [ 0.42554492444013, 2.9787553251267203, 4.316169448271495 ], [ 5.0697890471850275, 1.3119561972537188, 8.063102119118257 ], [ 5.007815995200239, 1.6579062768151234, 2.8107087754322437 ], [ 4.9397931379183975, 1.2078114108665108, 10.299939653129664 ], [ 5.01221286992547, 1.2495739804992532, 4.990113817288822 ], [ 1.501753660827629, 0.6342652349186423, 6.975645527695962 ], [ 1.654476505244717, 0.8537799461347695, 1.4461450417398034 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.20645243, 0, 0 ], [ 0, 0.95062336, 0.27065425 ], [ 0, 0.27065434, -0.78060741 ] ]
-328.718824
-356.978824
[ [ -0.00454122, 0.00525709, 0.00497655 ], [ -0.00314136, -0.02224744, -0.02118443 ], [ -0.0059833, 0.01014027, 0.00485432 ], [ -0.0045409, 0.00551108, 0.01202516 ], [ 0.00127419, -0.00656716, -0.01324129 ], [ 0.00127419, 0.00656716, 0.01324129 ], [ -0.0059833, -0.01014027, -0.00485432 ], [ -0.0045409, -0.00551108, -0.01202516 ], [ -0.00314136, 0.02224744, 0.02118443 ], [ -0.00454122, -0.00525709, -0.00497655 ], [ 0.00565521, -0.00718849, 0.00303509 ], [ -0.00922464, -0.00346431, -0.01903621 ], [ -0.00922464, 0.00346431, 0.01903621 ], [ 0.00565521, 0.00718849, -0.00303509 ], [ 0.01529172, 0.05467397, -0.03263595 ], [ -0.03446949, 0.07545571, 0.01992179 ], [ -0.03446949, -0.07545571, -0.01992179 ], [ 0.01529172, -0.05467397, 0.03263595 ], [ 0.01402572, -0.03234253, -0.06781886 ], [ 0.00037109, -0.04917982, 0.08390314 ], [ 0.00037109, 0.04917982, -0.08390314 ], [ 0.01402572, 0.03234253, 0.06781886 ], [ -0.0046583, -0.03756122, 0.00018762 ], [ -0.00331539, -0.0392437, -0.04493104 ], [ -0.00202287, -0.00526917, 0.05169375 ], [ 0.00551693, -0.01194469, -0.03557545 ], [ 0.00894001, -0.00848807, 0.00277484 ], [ -0.00778015, 0.01901592, -0.0065465 ], [ -0.01758029, -0.04181529, 0.00082879 ], [ 0.00502394, -0.0037147, 0.01166965 ], [ 0.01827508, -0.02577411, 0.00859641 ], [ -0.01256918, -0.01715145, 0.01115724 ], [ 0.0271527, 0.03578197, -0.00252176 ], [ -0.00905203, -0.02343538, 0.00541889 ], [ 0.00952465, -0.03071226, -0.00663096 ], [ 0.00782788, -0.02168955, -0.00124323 ], [ 0.00782788, 0.02168955, 0.00124323 ], [ 0.00952465, 0.03071226, 0.00663096 ], [ -0.00905203, 0.02343538, -0.00541889 ], [ 0.0271527, -0.03578197, 0.00252176 ], [ 0.01827508, 0.02577411, -0.00859641 ], [ -0.01256918, 0.01715145, -0.01115724 ], [ -0.01758029, 0.04181529, -0.00082879 ], [ 0.00502394, 0.0037147, -0.01166965 ], [ -0.00778015, -0.01901592, 0.0065465 ], [ 0.00894001, 0.00848807, -0.00277484 ], [ 0.00551693, 0.01194469, 0.03557545 ], [ -0.00202287, 0.00526917, -0.05169375 ], [ -0.00331539, 0.0392437, 0.04493104 ], [ -0.0046583, 0.03756122, -0.00018762 ] ]
pbe
true
4
agm005266099-pbe-40
40
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61720118, 0, 0 ], [ 0, 9.02844711, 0.08350587 ], [ 0, 0.15508967, 10.52539909 ] ]
agm005266099
[ [ 4.974995540628757, 8.454234313030852, 6.568226402449586 ], [ 5.051215904764611, 8.239338872027965, 1.3189948663920965 ], [ 6.574350236490686, 6.699340917169051, 9.299577109502303 ], [ 3.32590529897783, 6.721318591667545, 9.380294081987069 ], [ 3.434748067899013, 6.727590403920265, 3.899224627374948 ], [ 0.1261474778990126, 2.455946376079734, 6.7096803326250525 ], [ 3.2657496464906863, 2.4841958628309495, 1.3093278504976966 ], [ 0.017304708977829802, 2.462218188332454, 1.228610878012931 ], [ 1.7426153147646104, 0.9441979079720348, 9.289910093607904 ], [ 1.666394950628757, 0.7293024669691466, 4.0406785575504145 ], [ 1.623151210057398, 5.94117264661677, 6.353977697827524 ], [ 1.5965157842116855, 5.943029344846576, 1.3571318492459 ], [ 4.905116374211686, 3.240507435153423, 9.251773110754101 ], [ 4.931751800057397, 3.24236413338323, 4.254927262172476 ], [ 4.958127037552713, 5.373931188672326, 6.786545253730394 ], [ 4.945039801746956, 5.236634656316089, 1.582922573917344 ], [ 1.636439211746956, 3.946902123683911, 9.025982386082656 ], [ 1.6495264475527127, 3.8096055913276734, 3.822359706269607 ], [ 1.6353518070770465, 8.426146726488042, 6.832102972716476 ], [ 1.6874428117980773, 8.587044467868331, 1.4669644187441828 ], [ 4.996043401798077, 0.5964923121316682, 9.141940541255817 ], [ 4.943952397077046, 0.7573900535119579, 3.7768019872835246 ], [ 4.963074785047011, 8.3294951521104, 9.162432942611096 ], [ 4.810594088880177, 8.548972824959913, 3.635198856386983 ], [ 1.7036454920913897, 7.933033818350288, 5.618382318245294 ], [ 1.6312418634241486, 7.9761638170367375, 0.30888236020052817 ], [ 1.6992038943153505, 7.526204599978128, 7.7977105940968485 ], [ 1.7619269546883223, 7.87178729688187, 2.5457044919862724 ], [ 6.219516520819629, 6.243531793501512, 6.480851714419793 ], [ 3.734143136772077, 6.204876409704994, 6.293220758740076 ], [ 6.163073713742571, 6.139833688743607, 1.262901273934378 ], [ 3.7014873812928015, 6.138947670362684, 1.3232103403678024 ], [ 1.627611402168753, 5.223972931281485, 9.879149349190435 ], [ 1.7309501816644475, 5.1822879801981685, 4.547471174367657 ], [ 4.866529952174835, 5.150226533655508, 8.317974620146362 ], [ 4.928691079823601, 4.829660941214076, 3.103805458079967 ], [ 1.6200904898236008, 4.353875838785925, 7.505099501920033 ], [ 1.557929362174834, 4.033310246344492, 2.2909303398536376 ], [ 5.039550771664447, 4.001248799801831, 6.061433785632343 ], [ 4.9362119921687535, 3.959563848718516, 0.7297556108095662 ], [ 2.8544731237425705, 3.0437030912563934, 9.346003686065623 ], [ 0.3928867912928008, 3.0445891096373168, 9.2856946196322 ], [ 2.9109159308196286, 2.940004986498488, 4.128053245580207 ], [ 0.4255425467720772, 2.978660370295006, 4.315684201259925 ], [ 5.070527544688323, 1.3117494831181309, 8.063200468013727 ], [ 5.007804484315351, 1.6573321800218717, 2.811194365903152 ], [ 4.9398424534241485, 1.2073729629632624, 10.300022599799473 ], [ 5.012246082091391, 1.250502961649713, 4.990522641754708 ], [ 1.501993498880176, 0.6345639550400873, 6.973706103613017 ], [ 1.6544741950470103, 0.8540416278895994, 1.446472017388905 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.12884768, 0, 0 ], [ 0, 0.76341801, 0.15389079 ], [ 0, 0.15389081, -0.80874064 ] ]
-328.718877
-356.978877
[ [ -0.00449239, 0.00602377, 0.00551409 ], [ -0.00301455, -0.02054433, -0.02332625 ], [ -0.0047941, 0.00987985, 0.0050828 ], [ -0.00607545, 0.00461525, 0.01181983 ], [ 0.00078326, -0.00692015, -0.0131451 ], [ 0.00078326, 0.00692015, 0.0131451 ], [ -0.0047941, -0.00987985, -0.0050828 ], [ -0.00607545, -0.00461525, -0.01181983 ], [ -0.00301455, 0.02054433, 0.02332625 ], [ -0.00449239, -0.00602377, -0.00551409 ], [ 0.00954492, -0.00299038, 0.00744109 ], [ -0.01106053, -0.00430748, -0.02336538 ], [ -0.01106053, 0.00430748, 0.02336538 ], [ 0.00954492, 0.00299038, -0.00744109 ], [ 0.00892526, 0.0396936, -0.02376161 ], [ -0.02805485, 0.05598079, 0.01289446 ], [ -0.02805485, -0.05598079, -0.01289446 ], [ 0.00892526, -0.0396936, 0.02376161 ], [ 0.01285879, -0.02303548, -0.04790244 ], [ 0.00353224, -0.03879823, 0.06522106 ], [ 0.00353224, 0.03879823, -0.06522106 ], [ 0.01285879, 0.02303548, 0.04790244 ], [ -0.00586521, -0.0279318, 0.00057368 ], [ -0.00132761, -0.02363817, -0.03919544 ], [ -0.00232304, -0.00270367, 0.03723862 ], [ 0.00459066, -0.00704091, -0.02534384 ], [ 0.00787833, -0.00558607, 0.00250791 ], [ -0.00900788, 0.01334377, 0.00283289 ], [ -0.00842921, -0.03310584, -0.00091162 ], [ 0.00047433, 0.00003111, 0.01088717 ], [ 0.01474022, -0.0278338, 0.00963551 ], [ -0.0127802, -0.01589093, 0.01201773 ], [ 0.0270814, 0.02019797, -0.00954192 ], [ -0.00909658, -0.01903902, 0.00810861 ], [ 0.00927165, -0.0255983, -0.01191658 ], [ 0.00664054, -0.01697958, -0.00306646 ], [ 0.00664054, 0.01697958, 0.00306646 ], [ 0.00927165, 0.0255983, 0.01191658 ], [ -0.00909658, 0.01903902, -0.00810861 ], [ 0.0270814, -0.02019797, 0.00954192 ], [ 0.01474022, 0.0278338, -0.00963551 ], [ -0.0127802, 0.01589093, -0.01201773 ], [ -0.00842921, 0.03310584, 0.00091162 ], [ 0.00047433, -0.00003111, -0.01088717 ], [ -0.00900788, -0.01334377, -0.00283289 ], [ 0.00787833, 0.00558607, -0.00250791 ], [ 0.00459066, 0.00704091, 0.02534384 ], [ -0.00232304, 0.00270367, -0.03723862 ], [ -0.00132761, 0.02363817, 0.03919544 ], [ -0.00586521, 0.0279318, -0.00057368 ] ]
pbe
true
4
agm005266099-pbe-41
41
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61661869, 0, 0 ], [ 0, 9.02909648, 0.084025 ], [ 0, 0.1557111, 10.52485128 ] ]
agm005266099
[ [ 4.9745392804430635, 8.455923078083798, 6.569241186091165 ], [ 5.051034207616714, 8.239475270378671, 1.315810534504884 ], [ 6.573757358951357, 6.70000129509246, 9.298996972682193 ], [ 3.325269789854264, 6.721759554292707, 9.38064669518242 ], [ 3.434596643632442, 6.728340005444711, 3.8983936882529364 ], [ 0.1262872986324422, 2.4564675745552895, 6.7104825917470645 ], [ 3.265448013951357, 2.484806284907539, 1.3098793073178063 ], [ 0.0169604448542639, 2.463048025707293, 1.2282295848175802 ], [ 1.7427248626167138, 0.9453323096213275, 9.293065745495117 ], [ 1.6662299354430634, 0.7288845019162019, 4.039635093908835 ], [ 1.6244291822042405, 5.943223721360023, 6.3548952343111695 ], [ 1.5957655268758522, 5.9429982940502954, 1.3559817912422534 ], [ 4.904074871875853, 3.2418092859497047, 9.252894488757747 ], [ 4.932738527204241, 3.2415838586399763, 4.25398104568883 ], [ 4.957810549575323, 5.3741422580892015, 6.7856634590842475 ], [ 4.944340503412407, 5.237301543743589, 1.5834190349793256 ], [ 1.6360311584124079, 3.94750603625641, 9.025457245020675 ], [ 1.649501204575323, 3.8106653219107978, 3.823212820915753 ], [ 1.635502556745264, 8.426927448972293, 6.8345635030951115 ], [ 1.687436926172569, 8.586799788364836, 1.4682156550265821 ], [ 4.995746271172569, 0.5980077916351634, 9.140660624973417 ], [ 4.9438119017452635, 0.757880131027706, 3.7743127769048885 ], [ 4.962665361206737, 8.330860496433376, 9.163381433470516 ], [ 4.8096445410839666, 8.550414758695931, 3.630296356976321 ], [ 1.703730415862881, 7.936406466891584, 5.620505463425264 ], [ 1.631400782486959, 7.975876864948167, 0.3096998849778304 ], [ 1.6995707461910388, 7.525700295296648, 7.7992218899201715 ], [ 1.7601026837779428, 7.872461041823364, 2.546789540826807 ], [ 6.219336524666835, 6.243975443374067, 6.480695351108271 ], [ 3.7338586978696484, 6.205525928893883, 6.292525747977534 ], [ 6.162596174254048, 6.139253646988341, 1.2626757504974508 ], [ 3.700848122560491, 6.138883443036945, 1.3241504421255121 ], [ 1.6276457190480103, 5.224465256345136, 9.878885560266617 ], [ 1.7305835658191246, 5.183927331201179, 4.547823245631595 ], [ 4.865542265106581, 5.15147568717891, 8.317028658080854 ], [ 4.9286607712717805, 4.830277030397199, 3.1039062889207374 ], [ 1.6203514262717804, 4.354530549602801, 7.504969991079263 ], [ 1.5572329201065813, 4.03333189282109, 2.291847621919147 ], [ 5.038892910819125, 4.00088024879882, 6.061053034368404 ], [ 4.93595506404801, 3.9603423236548645, 0.7299907197333836 ], [ 2.854286829254048, 3.045553933011658, 9.34620052950255 ], [ 0.3925387775604911, 3.045924136963054, 9.284725837874488 ], [ 2.9110271796668346, 2.9408321366259322, 4.128180928891729 ], [ 0.42554935286964873, 2.979281651106116, 4.316350532022467 ], [ 5.068412028777943, 1.3123465381766368, 8.062086739173195 ], [ 5.007880091191039, 1.6591072847033517, 2.809654390079829 ], [ 4.939710127486959, 1.2089307150518334, 10.29917639502217 ], [ 5.012039760862881, 1.2484011131084158, 4.9883708165747365 ], [ 1.501335196083966, 0.634392821304068, 6.97857992302368 ], [ 1.654356016206737, 0.8539470835666233, 1.4454948465294835 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.03752919, 0, 0 ], [ 0, 0.60570802, 0.03061188 ], [ 0, 0.03061216, -0.48018261 ] ]
-328.719676
-356.979676
[ [ -0.00454465, 0.00246587, 0.00555959 ], [ -0.00214, -0.02139768, -0.02294946 ], [ -0.00633565, 0.00941813, 0.00423278 ], [ -0.00256411, 0.00626709, 0.01086487 ], [ 0.00261909, -0.00722905, -0.01293748 ], [ 0.00261909, 0.00722905, 0.01293748 ], [ -0.00633565, -0.00941813, -0.00423278 ], [ -0.00256411, -0.00626709, -0.01086487 ], [ -0.00214, 0.02139768, 0.02294946 ], [ -0.00454465, -0.00246587, -0.00555959 ], [ 0.00158785, -0.01962659, 0.00187327 ], [ -0.00844636, -0.00917728, -0.01685103 ], [ -0.00844636, 0.00917728, 0.01685103 ], [ 0.00158785, 0.01962659, -0.00187327 ], [ 0.01358088, 0.03872641, -0.02459793 ], [ -0.01833619, 0.03346706, 0.00954614 ], [ -0.01833619, -0.03346706, -0.00954614 ], [ 0.01358088, -0.03872641, 0.02459793 ], [ 0.00485741, 0.0110304, -0.01832856 ], [ -0.01202098, -0.00260133, 0.02904612 ], [ -0.01202098, 0.00260133, -0.02904612 ], [ 0.00485741, -0.0110304, 0.01832856 ], [ -0.00100763, -0.00176781, -0.00615815 ], [ 0.00014358, -0.0102484, -0.03193327 ], [ 0.00089708, -0.01580979, 0.02046032 ], [ 0.0091301, -0.00842356, -0.0105424 ], [ 0.00970425, -0.00811983, -0.00753308 ], [ -0.00227463, 0.0043608, 0.01759683 ], [ -0.01047864, -0.03496542, -0.00485845 ], [ 0.00333233, 0.00083929, 0.00533416 ], [ 0.01865602, -0.01031248, 0.00692398 ], [ -0.02477619, -0.00256973, 0.00762955 ], [ 0.02108542, 0.02371533, -0.00921919 ], [ -0.00891047, -0.0318616, 0.00521253 ], [ 0.01020279, -0.03372616, -0.00235965 ], [ 0.0060387, -0.02265054, 0.00816503 ], [ 0.0060387, 0.02265054, -0.00816503 ], [ 0.01020279, 0.03372616, 0.00235965 ], [ -0.00891047, 0.0318616, -0.00521253 ], [ 0.02108542, -0.02371533, 0.00921919 ], [ 0.01865602, 0.01031248, -0.00692398 ], [ -0.02477619, 0.00256973, -0.00762955 ], [ -0.01047864, 0.03496542, 0.00485845 ], [ 0.00333233, -0.00083929, -0.00533416 ], [ -0.00227463, -0.0043608, -0.01759683 ], [ 0.00970425, 0.00811983, 0.00753308 ], [ 0.0091301, 0.00842356, 0.0105424 ], [ 0.00089708, 0.01580979, -0.02046032 ], [ 0.00014358, 0.0102484, 0.03193327 ], [ -0.00100763, 0.00176781, 0.00615815 ] ]
pbe
true
4
agm005266099-pbe-42
42
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61542013, 0, 0 ], [ 0, 9.03043265, 0.0850932 ], [ 0, 0.15698979, 10.52372408 ] ]
agm005266099
[ [ 4.973600597496711, 8.459398186755934, 6.571329218564135 ], [ 5.0506603188810155, 8.239754861953319, 1.3092590275082334 ], [ 6.572537322862308, 6.701359838598948, 9.29780332552382 ], [ 3.3239622337875727, 6.722666945280723, 9.38137205685031 ], [ 3.4342849491275302, 6.729882322231426, 3.896684182260339 ], [ 0.12657488412753032, 2.4575401177685743, 6.7121330977396605 ], [ 3.2648272578623074, 2.486062601401053, 1.3110139544761783 ], [ 0.0162521687875723, 2.4647554947192756, 1.2274452231496886 ], [ 1.7429502538810155, 0.9476675780466811, 9.299558252491765 ], [ 1.6658905324967106, 0.7280242532440669, 4.037488061435864 ], [ 1.6270582809504157, 5.947444737499303, 6.356783509001811 ], [ 1.5942219815931475, 5.942933868290375, 1.3536154294765335 ], [ 4.9019320465931475, 3.244488571709626, 9.255201850523465 ], [ 4.934768345950416, 3.2399777025006964, 4.252033770998188 ], [ 4.9571592276934195, 5.374575973791299, 6.783849241966992 ], [ 4.942901740383445, 5.23867396063983, 1.5844405176482335 ], [ 1.6351916753834455, 3.9487484793601686, 9.024376762351768 ], [ 1.64944916269342, 3.8128464662087, 3.8249680380330076 ], [ 1.6358125987168473, 8.428534261612112, 6.839625842744845 ], [ 1.6874247834870812, 8.586296369374034, 1.470789760486079 ], [ 4.995134848487082, 0.6011260706259649, 9.13802751951392 ], [ 4.9435226637168475, 0.7588881783878877, 3.769191437255153 ], [ 4.961822768114064, 8.333670181253657, 9.165333054966052 ], [ 4.807690954509811, 8.55338051227974, 3.6202099796085787 ], [ 1.7039050519607357, 7.943347255064228, 5.624874274978999 ], [ 1.6317276429407734, 7.975286227833089, 0.3113816457122624 ], [ 1.7003253819741917, 7.524662483346151, 7.802330953717747 ], [ 1.756349456583324, 7.873847550384488, 2.5490220072925918 ], [ 6.218966006267458, 6.244888235419064, 6.480373673523198 ], [ 3.73327342654277, 6.206862192768382, 6.291095711922913 ], [ 6.161613621450423, 6.138059551740876, 1.26221153013632 ], [ 3.6995328654079325, 6.138751264707511, 1.326084391103148 ], [ 1.627716382944948, 5.225478267557276, 9.878342723452887 ], [ 1.7298294280577773, 5.187300873883992, 4.548547759541056 ], [ 4.8635102157117185, 5.154046030695096, 8.315082601688697 ], [ 4.928598209749366, 4.831544806872223, 3.104113672823281 ], [ 1.620888144749366, 4.3558776331277755, 7.504703607176718 ], [ 1.555800150711718, 4.033376409304903, 2.293734678311301 ], [ 5.0375394930577775, 4.0001215661160066, 6.0602695204589425 ], [ 4.935426447944948, 3.961944172442724, 0.7304745565471127 ], [ 2.8539035564504225, 3.049362888259124, 9.346605749863677 ], [ 0.3918228004079323, 3.048671175292488, 9.282732888896852 ], [ 2.9112559412674575, 2.9425342045809355, 4.128443606476801 ], [ 0.42556336154277, 2.980560247231618, 4.317721568077086 ], [ 5.0640595215833235, 1.3135748896155122, 8.059795272707406 ], [ 5.008035446974192, 1.6627599566538485, 2.806486326282253 ], [ 4.939437707940773, 1.2121362121669108, 10.297435634287737 ], [ 5.011615116960736, 1.244075184935773, 4.983943005021001 ], [ 1.4999808895098106, 0.6340419277202604, 6.98860730039142 ], [ 1.6541127031140634, 0.8537522587463435, 1.443484225033948 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.35180553, 0, 0 ], [ 0, 0.27970308, -0.22060036 ], [ 0, -0.22060029, 0.18168485 ] ]
-328.71994
-356.97994
[ [ -0.00464802, -0.00542054, 0.00515988 ], [ -0.00053183, -0.02237728, -0.01977801 ], [ -0.0095211, 0.00886787, 0.00251625 ], [ 0.00473565, 0.00997885, 0.00866567 ], [ 0.00637406, -0.00779602, -0.01158602 ], [ 0.00637406, 0.00779602, 0.01158602 ], [ -0.0095211, -0.00886787, -0.00251625 ], [ 0.00473565, -0.00997885, -0.00866567 ], [ -0.00053183, 0.02237728, 0.01977801 ], [ -0.00464802, 0.00542054, -0.00515988 ], [ -0.0152171, -0.05363882, -0.00981316 ], [ -0.0021275, -0.01874095, -0.00375909 ], [ -0.0021275, 0.01874095, 0.00375909 ], [ -0.0152171, 0.05363882, 0.00981316 ], [ 0.02302997, 0.03649348, -0.0254037 ], [ 0.00194753, -0.01402433, 0.00313331 ], [ 0.00194753, 0.01402433, -0.00313331 ], [ 0.02302997, -0.03649348, 0.0254037 ], [ -0.01180297, 0.08150325, 0.0441824 ], [ -0.04368591, 0.07149002, -0.04645047 ], [ -0.04368591, -0.07149002, 0.04645047 ], [ -0.01180297, -0.08150325, -0.0441824 ], [ 0.00903616, 0.05169433, -0.02008143 ], [ 0.003172, 0.01852587, -0.01652488 ], [ 0.00750693, -0.04152974, -0.01274444 ], [ 0.01824655, -0.01106148, 0.02016311 ], [ 0.01355732, -0.01338758, -0.02786905 ], [ 0.01102219, -0.01374531, 0.04913504 ], [ -0.01405065, -0.0389169, -0.01295132 ], [ 0.00913609, 0.00259662, -0.00608769 ], [ 0.02723075, 0.0260066, 0.00053068 ], [ -0.05066049, 0.02454663, -0.00122511 ], [ 0.00846802, 0.03033846, -0.00855659 ], [ -0.00863266, -0.05768161, -0.00017195 ], [ 0.01239352, -0.04919192, 0.01703995 ], [ 0.0050215, -0.03417771, 0.03079979 ], [ 0.0050215, 0.03417771, -0.03079979 ], [ 0.01239352, 0.04919192, -0.01703995 ], [ -0.00863266, 0.05768161, 0.00017195 ], [ 0.00846802, -0.03033846, 0.00855659 ], [ 0.02723075, -0.0260066, -0.00053068 ], [ -0.05066049, -0.02454663, 0.00122511 ], [ -0.01405065, 0.0389169, 0.01295132 ], [ 0.00913609, -0.00259662, 0.00608769 ], [ 0.01102219, 0.01374531, -0.04913504 ], [ 0.01355732, 0.01338758, 0.02786905 ], [ 0.01824655, 0.01106148, -0.02016311 ], [ 0.00750693, 0.04152974, 0.01274444 ], [ 0.003172, -0.01852587, 0.01652488 ], [ 0.00903616, -0.05169433, 0.02008143 ] ]
pbe
true
4
agm005266099-pbe-43
43
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6158438, 0, 0 ], [ 0, 9.02996033, 0.08471561 ], [ 0, 0.15653779, 10.52412253 ] ]
agm005266099
[ [ 4.973932418629817, 8.458169789245265, 6.570591105651938 ], [ 5.050792447085382, 8.239655896804349, 1.3115750195778089 ], [ 6.5729685672437785, 6.700879618361275, 9.29822520757722 ], [ 3.32442446077472, 6.722346225920596, 9.381115718313103 ], [ 3.4343951334883362, 6.729337110000367, 3.8972885164769027 ], [ 0.126473233488336, 2.4571610099996324, 6.711549623523097 ], [ 3.265046667243778, 2.485618501638725, 1.3106129324227789 ], [ 0.01650256077472, 2.464151894079404, 1.2277224216868985 ], [ 1.742870547085382, 0.9468422231956514, 9.29726312042219 ], [ 1.6660105186298162, 0.7283283307547352, 4.0382470343480605 ], [ 1.6261288890346561, 5.945952781591202, 6.356116045720823 ], [ 1.5947676723526403, 5.942956585236185, 1.3544518520724664 ], [ 4.90268957235264, 3.243541534763815, 9.254386287927534 ], [ 4.934050789034656, 3.2405453384087983, 4.252722094279176 ], [ 4.957389435049478, 5.374422591019192, 6.784490494440878 ], [ 4.943410355575392, 5.238188849309292, 1.5840793613083488 ], [ 1.6354884555753921, 3.9483092706907073, 9.024758778691652 ], [ 1.649467535049478, 3.8120755289808086, 3.824347645559121 ], [ 1.6357030073898262, 8.427966339382863, 6.837836333971732 ], [ 1.687429048298564, 8.586474335650454, 1.4698797269108077 ], [ 4.995350948298564, 0.6000237843495453, 9.13895841308919 ], [ 4.943624907389826, 0.758531780617136, 3.7710018060282677 ], [ 4.962120623426172, 8.332677085542402, 9.16464317947716 ], [ 4.808381579043335, 8.55233204883871, 3.6237755489756283 ], [ 1.7038433537169921, 7.940893879547622, 5.623329965643313 ], [ 1.631612034217658, 7.975494977701768, 0.3107871182548865 ], [ 1.700058561795888, 7.525029327327278, 7.801231858299215 ], [ 1.7576762100838401, 7.873357484978799, 2.5482327911530485 ], [ 6.219096939989041, 6.244565517153254, 6.480487314911729 ], [ 3.7334802966508946, 6.206389849613817, 6.291601298676069 ], [ 6.161960925129728, 6.138481580301491, 1.2623756095781076 ], [ 3.6999977758128466, 6.138798034196483, 1.3254007522539022 ], [ 1.6276914190233402, 5.2251201569302905, 9.878534595497309 ], [ 1.7300960142919624, 5.18610845908908, 4.548291691999774 ], [ 4.864228562896654, 5.153137391890168, 8.315770565048735 ], [ 4.928620305968302, 4.831096723547725, 3.1040403321159555 ], [ 1.620698405968302, 4.355401396452274, 7.504797807884044 ], [ 1.556306662896654, 4.033360728109832, 2.2930675749512655 ], [ 5.038017914291962, 4.000389660910921, 6.060546448000225 ], [ 4.93561331902334, 3.9613779630697104, 0.7303035445026911 ], [ 2.854039025129728, 3.048016539698509, 9.346462530421892 ], [ 0.392075875812846, 3.047700085803516, 9.283437387746096 ], [ 2.91117503998904, 2.941932602846746, 4.12835082508827 ], [ 0.42555839665089396, 2.9801082703861828, 4.317236841323931 ], [ 5.06559811008384, 1.3131406350212018, 8.06060534884695 ], [ 5.0079804617958885, 1.6614687926727219, 2.807606281700785 ], [ 4.939533934217658, 1.2110031422982326, 10.298051021745113 ], [ 5.011765253716992, 1.2456042404523784, 4.985508174356687 ], [ 1.5004596790433342, 0.6341660711612898, 6.985062591024372 ], [ 1.6541987234261721, 0.8538210344575963, 1.4441949605228401 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.23198085, 0, 0 ], [ 0, 0.39934801, -0.13120655 ], [ 0, -0.13120663, -0.04967941 ] ]
-328.72006
-356.98006
[ [ -0.00463301, -0.00262361, 0.00540865 ], [ -0.00114818, -0.02189358, -0.02060583 ], [ -0.00838755, 0.00912144, 0.0029948 ], [ 0.00202628, 0.00865499, 0.00945642 ], [ 0.00508281, -0.00755753, -0.01202765 ], [ 0.00508281, 0.00755753, 0.01202765 ], [ -0.00838755, -0.00912144, -0.0029948 ], [ 0.00202628, -0.00865499, -0.00945642 ], [ -0.00114818, 0.02189358, 0.02060583 ], [ -0.00463301, 0.00262361, -0.00540865 ], [ -0.00850486, -0.0408419, -0.00522482 ], [ -0.00463301, -0.01545471, -0.009897 ], [ -0.00463301, 0.01545471, 0.009897 ], [ -0.00850486, 0.0408419, 0.00522482 ], [ 0.01963127, 0.03720982, -0.02486171 ], [ -0.00517219, 0.00238559, 0.00566173 ], [ -0.00517219, -0.00238559, -0.00566173 ], [ 0.01963127, -0.03720982, 0.02486171 ], [ -0.00596548, 0.05649737, 0.02192266 ], [ -0.03253627, 0.04545144, -0.02011374 ], [ -0.03253627, -0.04545144, 0.02011374 ], [ -0.00596548, -0.05649737, -0.02192266 ], [ 0.00547633, 0.0327655, -0.01510631 ], [ 0.00207749, 0.00826118, -0.02233788 ], [ 0.00521791, -0.03297192, -0.00149496 ], [ 0.01494528, -0.00992863, 0.00944532 ], [ 0.01216565, -0.01124713, -0.02085009 ], [ 0.00614925, -0.00733645, 0.03827489 ], [ -0.01272587, -0.03746379, -0.01013084 ], [ 0.00706966, 0.0019937, -0.00207976 ], [ 0.02447612, 0.01341044, 0.00258749 ], [ -0.04190358, 0.01492853, 0.00214146 ], [ 0.01285406, 0.02776619, -0.00880655 ], [ -0.00867681, -0.04860865, 0.00180017 ], [ 0.01182044, -0.04342698, 0.01014914 ], [ 0.00529425, -0.0299692, 0.02265428 ], [ 0.00529425, 0.0299692, -0.02265428 ], [ 0.01182044, 0.04342698, -0.01014914 ], [ -0.00867681, 0.04860865, -0.00180017 ], [ 0.01285406, -0.02776619, 0.00880655 ], [ 0.02447612, -0.01341044, -0.00258749 ], [ -0.04190358, -0.01492853, -0.00214146 ], [ -0.01272587, 0.03746379, 0.01013084 ], [ 0.00706966, -0.0019937, 0.00207976 ], [ 0.00614925, 0.00733645, -0.03827489 ], [ 0.01216565, 0.01124713, 0.02085009 ], [ 0.01494528, 0.00992863, -0.00944532 ], [ 0.00521791, 0.03297192, 0.00149496 ], [ 0.00207749, -0.00826118, 0.02233788 ], [ 0.00547633, -0.0327655, 0.01510631 ] ]
pbe
true
4
agm005266099-pbe-44
44
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61545498, 0, 0 ], [ 0, 9.03126176, 0.08509152 ], [ 0, 0.15700494, 10.52343203 ] ]
agm005266099
[ [ 4.973523464992876, 8.460382118823205, 6.571583884685354 ], [ 5.050760621902671, 8.239858932188058, 1.3074604206060367 ], [ 6.572391874271339, 6.7020331930685675, 9.297431223081068 ], [ 3.3238947358074227, 6.723248860121688, 9.381479714367687 ], [ 3.4344649211067444, 6.73035901274516, 3.895949262793031 ], [ 0.1267374311067444, 2.4579076872548407, 6.7125742872069685 ], [ 3.2646643842713394, 2.4862335069314323, 1.3110923269189318 ], [ 0.0161672458074228, 2.4650178398783114, 1.2270438356323123 ], [ 1.7430331319026708, 0.9484077678119411, 9.301063129393965 ], [ 1.6657959749928763, 0.7278845811767947, 4.036939665314645 ], [ 1.6274170744719043, 5.947607344699516, 6.35683614249052 ], [ 1.593907545743511, 5.942959256750126, 1.352843816731808 ], [ 4.901635035743511, 3.245307443249873, 9.255679733268193 ], [ 4.935144564471904, 3.2406593553004845, 4.25168740750948 ], [ 4.957638897576749, 5.3756351080937375, 6.782833574523751 ], [ 4.942722038915096, 5.239279428559938, 1.5846174951531717 ], [ 1.6349945489150957, 3.9489872714400613, 9.023906054846828 ], [ 1.6499114075767487, 3.8126315919062614, 3.8256899754762483 ], [ 1.6358062652411418, 8.430405508230395, 6.840759609453306 ], [ 1.6868086446458501, 8.587682106322172, 1.4706388450944403 ], [ 4.99453613464585, 0.6005845936778283, 9.137884704905561 ], [ 4.943533755241142, 0.7578611917696045, 3.7677639405466947 ], [ 4.9619732113705455, 8.335207773876258, 9.16511731721503 ], [ 4.807564324400708, 8.554568609940478, 3.6177122062843865 ], [ 1.7041099779004942, 7.94431082948579, 5.625415316296249 ], [ 1.6321598926107155, 7.975486999193719, 0.31170824705709527 ], [ 1.7007794932453633, 7.524564882904273, 7.802232552727443 ], [ 1.7558672468729704, 7.874404544396269, 2.55003268760762 ], [ 6.218869964840666, 6.244540927095298, 6.479917939775145 ], [ 3.7334568259191747, 6.207415212379069, 6.29061028842244 ], [ 6.162180212635101, 6.1384974321346, 1.262039835118338 ], [ 3.698562814772567, 6.139411091475075, 1.3263353651887355 ], [ 1.628058773604964, 5.226369041226304, 9.877869022835416 ], [ 1.7295782226370482, 5.1871378651514535, 4.548567827432912 ], [ 4.863574537070726, 5.15376288616298, 8.314765020846094 ], [ 4.92888429326978, 4.831397973269358, 3.1044943397229634 ], [ 1.6211568032697805, 4.356868726730641, 7.504029210277038 ], [ 1.5558470470707264, 4.034503813837019, 2.2937585291539064 ], [ 5.037305712637049, 4.001128834848546, 6.059955722567089 ], [ 4.935786263604964, 3.961897658773696, 0.730654527164584 ], [ 2.8544527226351013, 3.0497692678653996, 9.346483714881664 ], [ 0.3908353247725674, 3.0488556085249248, 9.282188184811265 ], [ 2.9111424748406654, 2.9437257729047013, 4.128605610224854 ], [ 0.425729335919175, 2.980851487620931, 4.3179132615775595 ], [ 5.063594736872971, 1.3138621556037315, 8.058490862392379 ], [ 5.008506983245363, 1.6637018170957258, 2.8062909972725563 ], [ 4.939887382610716, 1.2127797008062806, 10.296815302942905 ], [ 5.011837467900494, 1.2439558705142095, 4.983108233703752 ], [ 1.4998368344007078, 0.6336980900595204, 6.990811343715615 ], [ 1.654245721370545, 0.853058926123742, 1.4434062327849713 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.3847784, 0, 0 ], [ 0, 0.42739747, -0.10800957 ], [ 0, -0.10800937, -0.38542964 ] ]
-328.720918
-356.980918
[ [ -0.00533674, -0.00284866, 0.00394267 ], [ -0.00067158, -0.02169742, -0.01941708 ], [ -0.00833776, 0.00681871, 0.00103986 ], [ 0.00540527, 0.00885495, 0.00609055 ], [ 0.00278425, -0.00795526, -0.01072832 ], [ 0.00278425, 0.00795526, 0.01072832 ], [ -0.00833776, -0.00681871, -0.00103986 ], [ 0.00540527, -0.00885495, -0.00609055 ], [ -0.00067158, 0.02169742, 0.01941708 ], [ -0.00533674, 0.00284866, -0.00394267 ], [ -0.01128526, -0.03514673, -0.01859208 ], [ -0.00003055, -0.01406183, 0.00684121 ], [ -0.00003055, 0.01406183, -0.00684121 ], [ -0.01128526, 0.03514673, 0.01859208 ], [ -0.00766463, 0.00245928, 0.02109914 ], [ 0.00569327, -0.02049842, -0.00427677 ], [ 0.00569327, 0.02049842, 0.00427677 ], [ -0.00766463, -0.00245928, -0.02109914 ], [ -0.00091515, -0.01325981, 0.01277921 ], [ -0.02464009, -0.02011651, 0.00414455 ], [ -0.02464009, 0.02011651, -0.00414455 ], [ -0.00091515, 0.01325981, -0.01277921 ], [ 0.00303434, 0.00239411, -0.01687857 ], [ -0.0018236, -0.02827579, -0.01961593 ], [ 0.00290874, -0.01503782, 0.0083916 ], [ 0.01256376, -0.0015911, 0.01937019 ], [ 0.0095047, -0.00026533, -0.0233525 ], [ 0.00334298, 0.01930724, -0.00188013 ], [ 0.01513021, -0.01111646, -0.01933759 ], [ 0.00691766, 0.01044692, -0.00845151 ], [ -0.00648004, 0.01772029, 0.00464419 ], [ -0.0148327, 0.00934875, 0.00296005 ], [ 0.00353092, 0.00754624, -0.02122935 ], [ -0.00605586, -0.04254837, 0.01290901 ], [ 0.01455806, -0.03285069, -0.00698749 ], [ 0.00269981, -0.01592244, 0.00911958 ], [ 0.00269981, 0.01592244, -0.00911958 ], [ 0.01455806, 0.03285069, 0.00698749 ], [ -0.00605586, 0.04254837, -0.01290901 ], [ 0.00353092, -0.00754624, 0.02122935 ], [ -0.00648004, -0.01772029, -0.00464419 ], [ -0.0148327, -0.00934875, -0.00296005 ], [ 0.01513021, 0.01111646, 0.01933759 ], [ 0.00691766, -0.01044692, 0.00845151 ], [ 0.00334298, -0.01930724, 0.00188013 ], [ 0.0095047, 0.00026533, 0.0233525 ], [ 0.01256376, 0.0015911, -0.01937019 ], [ 0.00290874, 0.01503782, -0.0083916 ], [ -0.0018236, 0.02827579, 0.01961593 ], [ 0.00303434, -0.00239411, 0.01687857 ] ]
pbe
true
4
agm005266099-pbe-45
45
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61525196, 0, 0 ], [ 0, 9.03194131, 0.0852878 ], [ 0, 0.15724886, 10.52307148 ] ]
agm005266099
[ [ 4.973309973489701, 8.461537370348431, 6.572102283954823 ], [ 5.050743945324726, 8.239964846548554, 1.3053120321108584 ], [ 6.57209074858698, 6.702635629153098, 9.297016676462135 ], [ 3.3236181531557416, 6.723720224888183, 9.381669711137455 ], [ 3.434501418848791, 6.730892633566321, 3.895250007931691 ], [ 0.1268754388487908, 2.4582975364336805, 6.7131092720683085 ], [ 3.26446476858698, 2.4865545408469027, 1.3113426035378648 ], [ 0.0159921731557412, 2.4654699451118183, 1.2266895688625445 ], [ 1.7431179653247255, 0.9492253234514467, 9.303047247889142 ], [ 1.6656839934897003, 0.7276527996515704, 4.036256996045177 ], [ 1.6280896489060597, 5.948471360202583, 6.35721207814246 ], [ 1.5934584741328615, 5.942960576142427, 1.3520041566657353 ], [ 4.901084454132861, 3.2462295938575743, 9.256355123334265 ], [ 4.93571562890606, 3.240718809797418, 4.251147201857541 ], [ 4.95776915897519, 5.376268206107404, 6.781968416957161 ], [ 4.942362634075468, 5.239848981490552, 1.5848985469399244 ], [ 1.6347366540754678, 3.9493411885094485, 9.023460733060075 ], [ 1.6501431789751901, 3.812921963892597, 3.8263908630428403 ], [ 1.6358602546208736, 8.431679267074713, 6.842285926821215 ], [ 1.686484727142646, 8.588312667457616, 1.4710351757383757 ], [ 4.994110707142647, 0.6008775025423849, 9.137324104261625 ], [ 4.943486234620874, 0.7575109029252874, 3.766073353178786 ], [ 4.961896216215475, 8.336529189501833, 9.165364862212243 ], [ 4.807137556507804, 8.555736398730764, 3.614546387856246 ], [ 1.7042491924509908, 7.946095062497707, 5.626504265681927 ], [ 1.6324459907792783, 7.975482779576278, 0.31218918234249965 ], [ 1.7011559006344947, 7.524322292607365, 7.802755015771339 ], [ 1.754922683989787, 7.874951273743507, 2.5509724305655004 ], [ 6.218751486392853, 6.244528066292893, 6.479620688413057 ], [ 3.7334445226161512, 6.207950650947331, 6.290092850409577 ], [ 6.1622946769805464, 6.1385056127194195, 1.2618644372715375 ], [ 3.6978135848142393, 6.139731156721218, 1.326823449263568 ], [ 1.6282505318337268, 5.227021186201169, 9.877521503029126 ], [ 1.7293078991805102, 5.187675376314112, 4.548712019450275 ], [ 4.863233040858055, 5.154089457407769, 8.314240004752389 ], [ 4.929022184667892, 4.831555299079918, 3.1047313640723724 ], [ 1.6213962046678925, 4.357634870920083, 7.503627915927628 ], [ 1.5556070608580552, 4.035100712592231, 2.2941192752476116 ], [ 5.03693387918051, 4.001514793685889, 6.059647260549725 ], [ 4.935876511833727, 3.962168983798832, 0.7308377769708745 ], [ 2.8546686969805464, 3.050684557280581, 9.346494842728463 ], [ 0.3901876048142388, 3.049459013278782, 9.281535830736432 ], [ 2.9111255063928527, 2.944662103707108, 4.128738591586943 ], [ 0.4258185426161516, 2.9812395190526693, 4.318266429590422 ], [ 5.062548663989786, 1.3142388962564933, 8.0573868494345 ], [ 5.008781880634495, 1.6648678773926358, 2.805604264228662 ], [ 4.940071970779279, 1.213707390423723, 10.296170097657502 ], [ 5.011875172450991, 1.2430951075022936, 4.981855014318074 ], [ 1.4995115765078042, 0.6334537712692362, 6.993812892143755 ], [ 1.654270236215475, 0.8526609804981677, 1.4429944177877574 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.46122569, 0, 0 ], [ 0, 0.44150817, -0.09463387 ], [ 0, -0.09463372, -0.56402012 ] ]
-328.72102
-356.98102
[ [ -0.00569793, -0.00302192, 0.00311209 ], [ -0.00044447, -0.02152627, -0.01845526 ], [ -0.00828855, 0.00564599, 0.00001294 ], [ 0.00716735, 0.00898588, 0.00428983 ], [ 0.00158482, -0.00814854, -0.00992623 ], [ 0.00158482, 0.00814854, 0.00992623 ], [ -0.00828855, -0.00564599, -0.00001294 ], [ 0.00716735, -0.00898588, -0.00428983 ], [ -0.00044447, 0.02152627, 0.01845526 ], [ -0.00569793, 0.00302192, -0.00311209 ], [ -0.01259913, -0.03170742, -0.02547601 ], [ 0.00230536, -0.01354706, 0.0150637 ], [ 0.00230536, 0.01354706, -0.0150637 ], [ -0.01259913, 0.03170742, 0.02547601 ], [ -0.02205206, -0.01577604, 0.04515668 ], [ 0.01141283, -0.03254309, -0.00942846 ], [ 0.01141283, 0.03254309, 0.00942846 ], [ -0.02205206, 0.01577604, -0.04515668 ], [ 0.00170654, -0.04975244, 0.00806964 ], [ -0.0205803, -0.0542413, 0.01653469 ], [ -0.0205803, 0.0542413, -0.01653469 ], [ 0.00170654, 0.04975244, -0.00806964 ], [ 0.00175311, -0.0135227, -0.01776055 ], [ -0.00385715, -0.04721229, -0.01838798 ], [ 0.00171646, -0.00599438, 0.0134992 ], [ 0.01129984, 0.00288242, 0.02465821 ], [ 0.00810389, 0.00564574, -0.0247991 ], [ 0.00193362, 0.03319265, -0.0225578 ], [ 0.02980268, 0.00266653, -0.02422106 ], [ 0.00682064, 0.01481091, -0.01180509 ], [ -0.02258153, 0.02002039, 0.00566254 ], [ -0.00078183, 0.00646715, 0.0034526 ], [ -0.00138462, -0.00290914, -0.02769488 ], [ -0.00466951, -0.03942012, 0.01874376 ], [ 0.01601388, -0.02721061, -0.01582712 ], [ 0.00131604, -0.00858512, 0.00204033 ], [ 0.00131604, 0.00858512, -0.00204033 ], [ 0.01601388, 0.02721061, 0.01582712 ], [ -0.00466951, 0.03942012, -0.01874376 ], [ -0.00138462, 0.00290914, 0.02769488 ], [ -0.02258153, -0.02002039, -0.00566254 ], [ -0.00078183, -0.00646715, -0.0034526 ], [ 0.02980268, -0.00266653, 0.02422106 ], [ 0.00682064, -0.01481091, 0.01180509 ], [ 0.00193362, -0.03319265, 0.0225578 ], [ 0.00810389, -0.00564574, 0.0247991 ], [ 0.01129984, -0.00288242, -0.02465821 ], [ 0.00171646, 0.00599438, -0.0134992 ], [ -0.00385715, 0.04721229, 0.01838798 ], [ 0.00175311, 0.0135227, 0.01776055 ] ]
pbe
true
4
agm005266099-pbe-46
46
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61540641, 0, 0 ], [ 0, 9.03398787, 0.08550824 ], [ 0, 0.15755813, 10.52129264 ] ]
agm005266099
[ [ 4.973175959632319, 8.464287512605187, 6.572372393377843 ], [ 5.05112191950408, 8.240310943658647, 1.3004174849906514 ], [ 6.5718592403789575, 6.704318122162732, 9.295145674241327 ], [ 3.323519649415349, 6.725223791526701, 9.381069200581033 ], [ 3.4348952424987624, 6.732217674174835, 3.893143983069235 ], [ 0.1271920374987624, 2.4593283258251657, 6.7136568969307655 ], [ 3.2641560353789574, 2.4872278778372685, 1.3116552057586728 ], [ 0.0158164444153485, 2.4663222084732994, 1.225731679418968 ], [ 1.7434187145040798, 0.9512350563413519, 9.306383395009348 ], [ 1.665472754632319, 0.7272584873948134, 4.034428486622158 ], [ 1.6292493691396588, 5.949795341562843, 6.356611063138576 ], [ 1.592766924331983, 5.94310200012302, 1.3504715483652816 ], [ 4.900470129331983, 3.24844399987698, 9.256329331634719 ], [ 4.936952574139659, 3.2417506584371587, 4.250189816861424 ], [ 4.957929101708872, 5.377454876603662, 6.780535047922989 ], [ 4.942334868794835, 5.2406033854261365, 1.58497936161066 ], [ 1.6346316637948346, 3.950942614573864, 9.02182151838934 ], [ 1.6502258967088712, 3.8140911233963393, 3.826265832077012 ], [ 1.6361411672294686, 8.433578216414007, 6.844612010891353 ], [ 1.6855187591359009, 8.588955986233556, 1.4718933258048226 ], [ 4.993221964135901, 0.6025900137664453, 9.134907554195177 ], [ 4.943844372229469, 0.7579677835859931, 3.7621888691086465 ], [ 4.962199545008719, 8.339308058813941, 9.164363704560223 ], [ 4.806615638587647, 8.557551715793416, 3.6074254510134987 ], [ 1.7047026438761317, 7.949980938310768, 5.6282327813818895 ], [ 1.6334008674322542, 7.976171573089762, 0.3135278984422528 ], [ 1.7022194849260743, 7.5244449248470655, 7.802281588774978 ], [ 1.7532681284916725, 7.877368019723485, 2.551894633352953 ], [ 6.21972393564535, 6.244951318014264, 6.4777159209289685 ], [ 3.733888590616456, 6.209725196519096, 6.288063841895685 ], [ 6.162511982543811, 6.139450305557287, 1.2614188423801278 ], [ 3.6966399494383744, 6.1409724737609315, 1.3276161604466457 ], [ 1.6287290674255124, 5.228476286455334, 9.875110149599493 ], [ 1.7288162633190303, 5.188154134880754, 4.548872884471731 ], [ 4.86333957315832, 5.154370025477272, 8.31191525407347 ], [ 4.929732321121593, 4.831997257006528, 3.1048424638936827 ], [ 1.6220291161215923, 4.359548742993472, 7.5019584161063175 ], [ 1.5556363681583198, 4.037175974522729, 2.2948856259265287 ], [ 5.036519468319031, 4.003391865119247, 6.05792799552827 ], [ 4.936432272425512, 3.9630697135446655, 0.731690730400508 ], [ 2.8548087775438105, 3.052095694442714, 9.345382037619872 ], [ 0.3889367444383737, 3.0505735262390687, 9.279184719553355 ], [ 2.9120207306453496, 2.946594681985736, 4.129084959071032 ], [ 0.4261853856164556, 2.9818208034809053, 4.318737038104315 ], [ 5.060971333491672, 1.3141779802765154, 8.054906246647048 ], [ 5.009922689926074, 1.6671010751529347, 2.804519291225022 ], [ 4.941104072432254, 1.2153744269102382, 10.293272981557747 ], [ 5.012405848876132, 1.2415650616892338, 4.978568098618111 ], [ 1.4989124335876465, 0.6339942842065833, 6.999375428986501 ], [ 1.6544963400087187, 0.8522379411860589, 1.442437175439777 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.00458604, 0, 0 ], [ 0, -0.09517959, -0.18498709 ], [ 0, -0.18498691, 0.35304158 ] ]
-328.721751
-356.981751
[ [ -0.00551963, -0.00416842, -0.00084838 ], [ -0.00129079, -0.01887338, -0.01545285 ], [ -0.00766104, 0.0076594, -0.00319428 ], [ 0.0105195, 0.01338265, 0.00064629 ], [ 0.00145127, -0.00625863, -0.00696769 ], [ 0.00145127, 0.00625863, 0.00696769 ], [ -0.00766104, -0.0076594, 0.00319428 ], [ 0.0105195, -0.01338265, -0.00064629 ], [ -0.00129079, 0.01887338, 0.01545285 ], [ -0.00551963, 0.00416842, 0.00084838 ], [ -0.01795479, -0.01670615, -0.03471323 ], [ 0.00619858, -0.00454852, 0.02547456 ], [ 0.00619858, 0.00454852, -0.02547456 ], [ -0.01795479, 0.01670615, 0.03471323 ], [ -0.01107328, 0.00491284, 0.01086295 ], [ 0.00068391, 0.00492258, 0.00886738 ], [ 0.00068391, -0.00492258, -0.00886738 ], [ -0.01107328, -0.00491284, -0.01086295 ], [ -0.00551734, 0.02156796, 0.00430641 ], [ -0.00217436, -0.00099163, 0.01444592 ], [ -0.00217436, 0.00099163, -0.01444592 ], [ -0.00551734, -0.02156796, -0.00430641 ], [ -0.00454089, 0.00449829, -0.01384602 ], [ 0.00394362, 0.03144622, 0.00402421 ], [ -0.00055348, 0.00735242, 0.00319955 ], [ 0.00207795, -0.01019704, 0.00272616 ], [ 0.00620136, -0.00814199, 0.00989364 ], [ -0.00224567, 0.00932895, 0.00097401 ], [ 0.01695147, 0.0033845, -0.01429944 ], [ 0.01455549, 0.01266855, -0.00363497 ], [ -0.04375516, 0.01231329, 0.00451437 ], [ 0.0372012, -0.01853331, 0.00541414 ], [ -0.00904719, 0.00882085, -0.01141868 ], [ -0.00158343, -0.01836308, 0.02290535 ], [ 0.01204157, -0.01756248, 0.01471566 ], [ 0.00109112, 0.00747462, -0.01496269 ], [ 0.00109112, -0.00747462, 0.01496269 ], [ 0.01204157, 0.01756248, -0.01471566 ], [ -0.00158343, 0.01836308, -0.02290535 ], [ -0.00904719, -0.00882085, 0.01141868 ], [ -0.04375516, -0.01231329, -0.00451437 ], [ 0.0372012, 0.01853331, -0.00541414 ], [ 0.01695147, -0.0033845, 0.01429944 ], [ 0.01455549, -0.01266855, 0.00363497 ], [ -0.00224567, -0.00932895, -0.00097401 ], [ 0.00620136, 0.00814199, -0.00989364 ], [ 0.00207795, 0.01019704, -0.00272616 ], [ -0.00055348, -0.00735242, -0.00319955 ], [ 0.00394362, -0.03144622, -0.00402421 ], [ -0.00454089, -0.00449829, 0.01384602 ] ]
pbe
true
4
agm005266099-pbe-47
47
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61543974, 0, 0 ], [ 0, 9.03442939, 0.0855558 ], [ 0, 0.15762485, 10.52090888 ] ]
agm005266099
[ [ 4.973147099848582, 8.46488075494746, 6.572430587476679 ], [ 5.051203467193611, 8.240385591320718, 1.299361589048591 ], [ 6.571809327209163, 6.704681061519803, 9.294742013344509 ], [ 3.323498355323874, 6.725548213344569, 9.380939638939886 ], [ 3.4349802242712135, 6.73250359585258, 3.8926896757689837 ], [ 0.1272603542712138, 2.4595506441474195, 6.713775004231017 ], [ 3.2640894572091623, 2.4873731784801953, 1.3117226666554906 ], [ 0.015778485323874, 2.4665060266554306, 1.2255250410601142 ], [ 1.7434835971936111, 0.9516686486792805, 9.30710309095141 ], [ 1.6654272298485824, 0.72717348505254, 4.0340340925233225 ], [ 1.629499570473411, 5.950080960624611, 6.35648141614871 ], [ 1.5926177662245398, 5.943132502361603, 1.3501408797132106 ], [ 4.900337636224539, 3.248921737638396, 9.25632380028679 ], [ 4.937219440473411, 3.2419732793753884, 4.24998326385129 ], [ 4.957963607174924, 5.377710896016779, 6.780225811586595 ], [ 4.9423288753566, 5.240766107642071, 1.5849968755500823 ], [ 1.6346090053566, 3.951288132357929, 9.021467804449918 ], [ 1.650243737174924, 3.8143433439832197, 3.826238868413405 ], [ 1.6362017386284025, 8.4339878662655, 6.845113831824786 ], [ 1.685310397067934, 8.589094825156112, 1.472078422350572 ], [ 4.993030267067934, 0.6029594148438877, 9.134386257649428 ], [ 4.943921608628402, 0.7580663737344983, 3.761350848175215 ], [ 4.962264966093873, 8.339907607185664, 9.164147797911209 ], [ 4.8065030481732265, 8.55794331589617, 3.6058892520597667 ], [ 1.7048004748579353, 7.950819282978317, 5.628605768240686 ], [ 1.6336068323903874, 7.976320132225282, 0.313816615681576 ], [ 1.7024489506479545, 7.524471353992589, 7.802179458501499 ], [ 1.7529111280582903, 7.877889411300378, 2.552093481910419 ], [ 6.219933690512178, 6.245042710213176, 6.477304964846498 ], [ 3.7339843404045543, 6.210108054588157, 6.28762611614306 ], [ 6.162558841654325, 6.139654133533199, 1.261322778456037 ], [ 3.6963867455758153, 6.14124022287506, 1.3277871623680173 ], [ 1.6288322710668373, 5.228790170783781, 9.874589881446527 ], [ 1.7287102617838328, 5.188257383700925, 4.548907600409762 ], [ 4.8633625542753345, 5.15443058136589, 8.311413775875645 ], [ 4.929885563977647, 4.832092612034617, 3.104866391000375 ], [ 1.6221656939776472, 4.359961627965382, 7.501598288999625 ], [ 1.5556426842753341, 4.03762365863411, 2.2950509041243556 ], [ 5.036430131783833, 4.003796856299074, 6.0575570795902385 ], [ 4.936552141066837, 3.9632640692162187, 0.7318747985534745 ], [ 2.8548389716543245, 3.052400106466801, 9.345141901543965 ], [ 0.38866687557581525, 3.0508140171249396, 9.278677517631984 ], [ 2.912213820512178, 2.9470115297868236, 4.129159715153502 ], [ 0.4262644704045547, 2.9819461854118425, 4.318838563856941 ], [ 5.06063099805829, 1.3141648286996215, 8.054371198089582 ], [ 5.010168820647955, 1.6675828860074104, 2.804285221498501 ], [ 4.941326702390388, 1.215734107774718, 10.292648064318424 ], [ 5.0125203448579345, 1.2412349570216819, 4.9778589117593155 ], [ 1.4987831781732264, 0.6341109241038317, 7.000575427940233 ], [ 1.654545096093872, 0.8521466328143366, 1.4423168820887913 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.08519441, 0, 0 ], [ 0, -0.2047109, -0.20534587 ], [ 0, -0.20534589, 0.56034439 ] ]
-328.721767
-356.981767
[ [ -0.00546946, -0.00444804, -0.00176191 ], [ -0.00151192, -0.01807062, -0.01403195 ], [ -0.00744467, 0.00806179, -0.0038058 ], [ 0.01123203, 0.01433808, -0.00026077 ], [ 0.0014139, -0.00581656, -0.00620666 ], [ 0.0014139, 0.00581656, 0.00620666 ], [ -0.00744467, -0.00806179, 0.0038058 ], [ 0.01123203, -0.01433808, 0.00026077 ], [ -0.00151192, 0.01807062, 0.01403195 ], [ -0.00546946, 0.00444804, 0.00176191 ], [ -0.01919375, -0.0134637, -0.03681264 ], [ 0.00705013, -0.00254431, 0.02775014 ], [ 0.00705013, 0.00254431, -0.02775014 ], [ -0.01919375, 0.0134637, 0.03681264 ], [ -0.00869594, 0.00936174, 0.00332345 ], [ -0.00162508, 0.0131403, 0.01285787 ], [ -0.00162508, -0.0131403, -0.01285787 ], [ -0.00869594, -0.00936174, -0.00332345 ], [ -0.00709754, 0.03697823, 0.00343303 ], [ 0.00181576, 0.0106029, 0.01401911 ], [ 0.00181576, -0.0106029, -0.01401911 ], [ -0.00709754, -0.03697823, -0.00343303 ], [ -0.00589571, 0.0084112, -0.01313032 ], [ 0.00568532, 0.04840259, 0.00952075 ], [ -0.00106873, 0.01005425, 0.00075839 ], [ 0.0000196, -0.01284714, -0.00228482 ], [ 0.0057486, -0.0109221, 0.01731998 ], [ -0.00301942, 0.00401624, 0.0057215 ], [ 0.01411535, 0.00360742, -0.01215414 ], [ 0.0161812, 0.01216455, -0.00180563 ], [ -0.04833617, 0.01068227, 0.00448683 ], [ 0.04554372, -0.02388402, 0.0057795 ], [ -0.01065978, 0.01132571, -0.00788401 ], [ -0.00090945, -0.013789, 0.02375643 ], [ 0.01112364, -0.01564274, 0.02136929 ], [ 0.00099836, 0.01107453, -0.01857788 ], [ 0.00099836, -0.01107453, 0.01857788 ], [ 0.01112364, 0.01564274, -0.02136929 ], [ -0.00090945, 0.013789, -0.02375643 ], [ -0.01065978, -0.01132571, 0.00788401 ], [ -0.04833617, -0.01068227, -0.00448683 ], [ 0.04554372, 0.02388402, -0.0057795 ], [ 0.01411535, -0.00360742, 0.01215414 ], [ 0.0161812, -0.01216455, 0.00180563 ], [ -0.00301942, -0.00401624, -0.0057215 ], [ 0.0057486, 0.0109221, -0.01731998 ], [ 0.0000196, 0.01284714, 0.00228482 ], [ -0.00106873, -0.01005425, -0.00075839 ], [ 0.00568532, -0.04840259, -0.00952075 ], [ -0.00589571, -0.0084112, 0.01313032 ] ]
pbe
true
4
agm005266099-pbe-48
48
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61543679, 0, 0 ], [ 0, 9.03544599, 0.08536266 ], [ 0, 0.15741846, 10.52082475 ] ]
agm005266099
[ [ 4.972846393682454, 8.466031902059981, 6.572935425510529 ], [ 5.051338749658908, 8.239815155720647, 1.2955715787870794 ], [ 6.571370307071923, 6.705381277536695, 9.294122161194359 ], [ 3.3236488298708955, 6.726275350616809, 9.381262304099803 ], [ 3.4352222729050554, 6.732839620000861, 3.891283533874967 ], [ 0.1275038779050551, 2.4600248299991385, 6.714903876125033 ], [ 3.2636519120719236, 2.487483172463304, 1.31206524880564 ], [ 0.0159304348708953, 2.466589099383191, 1.2249251059001964 ], [ 1.7436203546589077, 0.9530492942793528, 9.310615831212921 ], [ 1.665127998682454, 0.7268325479400185, 4.033251984489469 ], [ 1.6297877399609628, 5.950167556374275, 6.355636995352678 ], [ 1.5922991842962873, 5.942884625602528, 1.3496953767045912 ], [ 4.9000175792962875, 3.2499798243974714, 9.256492033295409 ], [ 4.937506134960963, 3.2426968936257246, 4.2505504146473205 ], [ 4.9577821841048415, 5.3782593994853665, 6.7798554016165555 ], [ 4.9421919811480555, 5.241322545759283, 1.5853242189333154 ], [ 1.6344735861480557, 3.9515419042407154, 9.020863191066685 ], [ 1.6500637891048413, 3.814605050514633, 3.8263320083834436 ], [ 1.6361928720154086, 8.435555269226642, 6.8471474004566595 ], [ 1.6846812452026572, 8.589391396973202, 1.4728116678284155 ], [ 4.992399640202657, 0.6034730530267971, 9.133375742171584 ], [ 4.943911267015409, 0.7573091807733588, 3.759040009543339 ], [ 4.962246545468205, 8.341291281392877, 9.163808382331927 ], [ 4.80621346409754, 8.559849671062981, 3.6014078045878204 ], [ 1.7050505720052744, 7.953134246396065, 5.630066069374159 ], [ 1.634219354912216, 7.976152435444826, 0.3143811239333887 ], [ 1.7032705564281891, 7.5236990249179145, 7.802811563890504 ], [ 1.7517045507250235, 7.879199009426111, 2.5528119446797257 ], [ 6.220822743912473, 6.2449209493895435, 6.476182409998303 ], [ 3.734609686420881, 6.211103828307962, 6.286650335136639 ], [ 6.161444766379574, 6.140256711770205, 1.2610283226194587 ], [ 3.6966362853938657, 6.141208490638107, 1.3283583397710381 ], [ 1.628870046569454, 5.229451335816383, 9.873629218307467 ], [ 1.7283320802372177, 5.187870422836831, 4.549865135977131 ], [ 4.863622753796102, 5.153722228161698, 8.311051232644559 ], [ 4.930305099706312, 4.832347549708334, 3.104635558918005 ], [ 1.6225867047063123, 4.360516900291665, 7.501551851081994 ], [ 1.5559043587961021, 4.0391422218383015, 2.295136177355442 ], [ 5.036050475237218, 4.0049940271631685, 6.056322274022868 ], [ 4.936588441569454, 3.963413114183617, 0.7325581916925317 ], [ 2.8537263713795737, 3.0526077382297943, 9.34515908738054 ], [ 0.38891789039386554, 3.051655959361892, 9.277829070228963 ], [ 2.9131043489124733, 2.9479435006104557, 4.130005000001696 ], [ 0.4268912914208803, 2.981760621692038, 4.3195370748633595 ], [ 5.059422945725023, 1.3136654405738886, 8.053375465320274 ], [ 5.01098895142819, 1.6691654250820849, 2.8033758461094935 ], [ 4.941937749912216, 1.2167120145551726, 10.29180628606661 ], [ 5.012768967005274, 1.239730203603934, 4.97612134062584 ], [ 1.4984950690975392, 0.6330147789370203, 7.004779605412178 ], [ 1.654528150468205, 0.8515731686071212, 1.4423790276680717 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.03710033, 0, 0 ], [ 0, 0.06543908, -0.15663168 ], [ 0, -0.15663166, 0.72167085 ] ]
-328.722308
-356.982308
[ [ -0.00551671, -0.00512685, -0.00481577 ], [ -0.00238778, -0.01227825, -0.01016046 ], [ -0.00308534, 0.00732621, -0.00475933 ], [ 0.0088681, 0.01416882, -0.00232956 ], [ 0.00172361, -0.0041967, -0.00313871 ], [ 0.00172361, 0.0041967, 0.00313871 ], [ -0.00308534, -0.00732621, 0.00475933 ], [ 0.0088681, -0.01416882, 0.00232956 ], [ -0.00238778, 0.01227825, 0.01016046 ], [ -0.00551671, 0.00512685, 0.00481577 ], [ -0.0209719, 0.0077792, -0.01861798 ], [ 0.00541769, 0.00675439, 0.02408593 ], [ 0.00541769, -0.00675439, -0.02408593 ], [ -0.0209719, -0.0077792, 0.01861798 ], [ 0.01744321, 0.02042957, -0.00633566 ], [ 0.00034685, -0.01660911, 0.00831187 ], [ 0.00034685, 0.01660911, -0.00831187 ], [ 0.01744321, -0.02042957, 0.00633566 ], [ 0.00544428, -0.04999393, -0.00115202 ], [ 0.01064242, 0.01737286, -0.01065361 ], [ 0.01064242, -0.01737286, 0.01065361 ], [ 0.00544428, 0.04999393, 0.00115202 ], [ -0.0092584, 0.00469494, -0.0102133 ], [ -0.00342355, -0.01065889, 0.00070216 ], [ -0.00301848, 0.01661961, -0.00016443 ], [ -0.00374296, -0.0086968, 0.0080578 ], [ 0.00190292, 0.00012482, 0.00886676 ], [ -0.00375108, -0.01385988, 0.0211884 ], [ -0.0100423, -0.00378606, 0.00044291 ], [ 0.01455834, 0.01266152, 0.00412174 ], [ -0.01759412, 0.02117503, -0.00075938 ], [ 0.01671933, -0.00956412, 0.00148811 ], [ -0.0121017, 0.00900813, -0.00149977 ], [ 0.00129129, -0.0041139, 0.01296428 ], [ 0.0085443, -0.00195283, 0.01059085 ], [ 0.00199197, 0.01219811, -0.00353166 ], [ 0.00199197, -0.01219811, 0.00353166 ], [ 0.0085443, 0.00195283, -0.01059085 ], [ 0.00129129, 0.0041139, -0.01296428 ], [ -0.0121017, -0.00900813, 0.00149977 ], [ -0.01759412, -0.02117503, 0.00075938 ], [ 0.01671933, 0.00956412, -0.00148811 ], [ -0.0100423, 0.00378606, -0.00044291 ], [ 0.01455834, -0.01266152, -0.00412174 ], [ -0.00375108, 0.01385988, -0.0211884 ], [ 0.00190292, -0.00012482, -0.00886676 ], [ -0.00374296, 0.0086968, -0.0080578 ], [ -0.00301848, -0.01661961, 0.00016443 ], [ -0.00342355, 0.01065889, -0.00070216 ], [ -0.0092584, -0.00469494, 0.0102133 ] ]
pbe
true
4
agm005266099-pbe-49
49
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.63117231, 0, 0 ], [ 0, 8.99954891, 0.01969165 ], [ 0, 0.08124762, 10.47654215 ] ]
agm005266099
[ [ 4.975761348528922, 8.375244773584235, 6.451121778445131 ], [ 5.031609346970633, 8.208868029661758, 1.3093574583799155 ], [ 6.5979352829009255, 6.6790895999588065, 9.221333953612774 ], [ 3.336389734017825, 6.686849432944035, 9.24571644188412 ], [ 3.39017742722282, 6.678319359040636, 3.870177472465286 ], [ 0.0745912722228198, 2.4024771709593646, 6.626056327534714 ], [ 3.282349127900926, 2.401706930041194, 1.2748998463872259 ], [ 0.0208035790178244, 2.3939470970559653, 1.2505173581158795 ], [ 1.7160231919706337, 0.8719285003382407, 9.186876341620083 ], [ 1.6601751935289213, 0.7055517564157636, 4.04511202155487 ], [ 1.6064934001457167, 5.877517943270446, 6.304473527078106 ], [ 1.6061433405594718, 5.898415417058621, 1.266095247475088 ], [ 4.921729495559472, 3.182381112941379, 9.230138552524911 ], [ 4.922079555145717, 3.2032785867295543, 4.1917602729218935 ], [ 4.967337704031806, 5.309774394466814, 6.762974047708065 ], [ 4.963537047622329, 5.21075624423558, 1.5630027158113018 ], [ 1.6479508926223287, 3.87004028576442, 8.933231084188698 ], [ 1.651751549031805, 3.771022135533185, 3.733259752291936 ], [ 1.6523108884161537, 8.398461741090234, 6.6866275062018685 ], [ 1.690906632170662, 8.528965026077701, 1.4154434787619061 ], [ 5.006492787170663, 0.5518315039222983, 9.080790321238096 ], [ 4.967897043416154, 0.6823347889097643, 3.8096062937981308 ], [ 4.969386669963872, 8.261243003073584, 9.009307792715783 ], [ 4.857904130517106, 8.431971404213003, 3.6883378956723973 ], [ 1.7376272197979983, 7.828764258929231, 5.512189598623766 ], [ 1.6417717010169783, 7.942772520875925, 0.2427888043431455 ], [ 1.674472332587897, 7.568054556354147, 7.711969537854169 ], [ 1.7703235411069154, 7.792567090322546, 2.4719581899957306 ], [ 6.222326187615934, 6.1889933491655285, 6.45555102041729 ], [ 3.7312735915445696, 6.148856925770342, 6.31585579600991 ], [ 6.1881344706393895, 6.089488164050694, 1.22628031748048 ], [ 3.7222528762926617, 6.095006783704839, 1.2558030538900091 ], [ 1.651277221276471, 5.188873569731937, 9.726415160148697 ], [ 1.7239527478189316, 5.118660654028491, 4.50159469024331 ], [ 4.9041726711280695, 5.072082841332911, 8.291214814017591 ], [ 4.923701075710681, 4.829989689606092, 3.0940529042925657 ], [ 1.6081149207106809, 4.250806840393908, 7.402180895707434 ], [ 1.5885865161280697, 4.008713688667089, 2.2050189859824085 ], [ 5.039538902818932, 3.9621358759715086, 5.99463910975669 ], [ 4.966863376276471, 3.891922960268062, 0.7698186398513029 ], [ 2.872548315639389, 2.991308365949305, 9.26995348251952 ], [ 0.40666672129266124, 2.98578974629516, 9.240430746109991 ], [ 2.9067400326159345, 2.891803180834471, 4.040682779582711 ], [ 0.41568743654456974, 2.931939604229657, 4.180378003990091 ], [ 5.085909696106915, 1.2882294396774532, 8.02427561000427 ], [ 4.990058487587897, 1.5127419736458532, 2.784264262145832 ], [ 4.957357856016978, 1.1380240091240743, 10.253444995656855 ], [ 5.053213374797998, 1.2520322710707692, 4.984044201376234 ], [ 1.5423179755171064, 0.6488251257869966, 6.807895904327602 ], [ 1.6538005149638721, 0.819553526926415, 1.486926007284217 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.36884521, 0, 0 ], [ 0, 7.04698563, 0.19247228 ], [ 0, 0.19247247, 3.07176293 ] ]
-328.636949
-356.896949
[ [ 0.00187093, -0.01447491, 0.02071962 ], [ 0.01631985, 0.01094744, -0.01647817 ], [ 0.01809979, -0.06759623, -0.00433399 ], [ -0.03003387, -0.05149827, 0.03603071 ], [ 0.03936323, -0.02576076, -0.02194069 ], [ 0.03936323, 0.02576076, 0.02194069 ], [ 0.01809979, 0.06759623, 0.00433399 ], [ -0.03003387, 0.05149827, -0.03603071 ], [ 0.01631985, -0.01094744, 0.01647817 ], [ 0.00187093, 0.01447491, -0.02071962 ], [ 0.03814659, -0.02673264, 0.07685834 ], [ 0.06264271, -0.01398627, 0.00090545 ], [ 0.06264271, 0.01398627, -0.00090545 ], [ 0.03814659, 0.02673264, -0.07685834 ], [ -0.0541526, 0.17387864, -0.0730686 ], [ -0.14408951, -0.31777196, 0.00014406 ], [ -0.14408951, 0.31777196, -0.00014406 ], [ -0.0541526, -0.17387864, 0.0730686 ], [ 0.0008845, -0.21560994, 0.19604439 ], [ 0.03236955, -0.0219643, -0.19515744 ], [ 0.03236955, 0.0219643, 0.19515744 ], [ 0.0008845, 0.21560994, -0.19604439 ], [ -0.01717409, -0.14202289, 0.02959675 ], [ -0.03891273, -0.23546788, -0.02133559 ], [ -0.02867916, -0.02254975, -0.15548606 ], [ -0.02795458, 0.06053851, -0.05876887 ], [ 0.0201507, -0.13065605, -0.04991263 ], [ 0.01623649, -0.06550698, 0.26812898 ], [ 0.12043565, -0.01364216, -0.04480614 ], [ -0.07865881, -0.00838444, -0.06873884 ], [ 0.0120794, 0.17563424, -0.00315682 ], [ 0.02851227, 0.09169997, 0.01494736 ], [ -0.00401335, -0.04049845, 0.08612736 ], [ 0.00475597, 0.03394487, -0.07004827 ], [ 0.0000651, -0.08013083, -0.03685026 ], [ 0.01173597, 0.02313394, 0.00160039 ], [ 0.01173597, -0.02313394, -0.00160039 ], [ 0.0000651, 0.08013083, 0.03685026 ], [ 0.00475597, -0.03394487, 0.07004827 ], [ -0.00401335, 0.04049845, -0.08612736 ], [ 0.0120794, -0.17563424, 0.00315682 ], [ 0.02851227, -0.09169997, -0.01494736 ], [ 0.12043565, 0.01364216, 0.04480614 ], [ -0.07865881, 0.00838444, 0.06873884 ], [ 0.01623649, 0.06550698, -0.26812898 ], [ 0.0201507, 0.13065605, 0.04991263 ], [ -0.02795458, -0.06053851, 0.05876887 ], [ -0.02867916, 0.02254975, 0.15548606 ], [ -0.03891273, 0.23546788, 0.02133559 ], [ -0.01717409, 0.14202289, -0.02959675 ] ]
pbe
true
4
agm005266099-pbe-5
5
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61543601, 0, 0 ], [ 0, 9.03571614, 0.08531133 ], [ 0, 0.15736362, 10.5208024 ] ]
agm005266099
[ [ 4.972766488276034, 8.46633783639511, 6.573069539992312 ], [ 5.05137473743666, 8.239663560248133, 1.2945643855373918 ], [ 6.571253695983093, 6.705567377035796, 9.29395745966085 ], [ 3.3236887921522618, 6.72646858550346, 9.381348047968869 ], [ 3.4352865668357544, 6.7329289820894624, 3.89090989547613 ], [ 0.1275685618357547, 2.4601507779105374, 6.715203834523871 ], [ 3.263535690983093, 2.4875123829642045, 1.3121562703391514 ], [ 0.0159707871522617, 2.4666111744965398, 1.2247656820311328 ], [ 1.7436567324366596, 0.9534161997518682, 9.311549344462609 ], [ 1.6650484832760342, 0.7267419236048873, 4.03304419000769 ], [ 1.6298643530112091, 5.950190597996367, 6.355412599320541 ], [ 1.592214517436737, 5.942818777214989, 1.349577010407529 ], [ 4.899932522436737, 3.250260982785011, 9.256536719592471 ], [ 4.937582358011209, 3.242889162003633, 4.25070113067946 ], [ 4.957733968413071, 5.378405153318676, 6.779756955757963 ], [ 4.942155608924923, 5.241470458327647, 1.5854112299256993 ], [ 1.6344376039249222, 3.9516093016723537, 9.020702500074302 ], [ 1.6500159634130707, 3.814674606681324, 3.8263567742420377 ], [ 1.636190496004492, 8.435971789306828, 6.847687820419338 ], [ 1.6845140068092985, 8.589470196117528, 1.4730064724785032 ], [ 4.992232011809298, 0.6036095638824726, 9.133107257521496 ], [ 4.943908501004492, 0.7571079706931724, 3.758425909580663 ], [ 4.962241594201564, 8.34165900501198, 9.163718190854201 ], [ 4.806136489129994, 8.560356350923678, 3.6002168873165235 ], [ 1.7051170545644825, 7.953749455378582, 5.630454177542759 ], [ 1.6343821665711584, 7.97610790506217, 0.3145311644427511 ], [ 1.7034889296080613, 7.523493850767661, 7.8029795669037325 ], [ 1.7513838924681402, 7.879547028524109, 2.5530028471758395 ], [ 6.2210589753577334, 6.244888541556397, 6.475884072691421 ], [ 3.7347758227665473, 6.211368474187864, 6.28639093524676 ], [ 6.161148726844492, 6.140416885069319, 1.2609500146277268 ], [ 3.6967025992874354, 6.141200100998882, 1.3285101466309357 ], [ 1.6288801084416415, 5.229626971226939, 9.873373895382459 ], [ 1.7282315864465028, 5.187767558906781, 4.550119671024702 ], [ 4.863691840886755, 5.153534003106589, 8.310954869749082 ], [ 4.930416583879538, 4.832415306487639, 3.1045741665592272 ], [ 1.6226985788795374, 4.360664453512361, 7.501539563440773 ], [ 1.5559738358867552, 4.0395457568934106, 2.295158860250918 ], [ 5.035949591446503, 4.00531220109322, 6.055994058975299 ], [ 4.936598113441641, 3.96345278877306, 0.7327398346175423 ], [ 2.853430721844492, 3.05266287493068, 9.345163715372273 ], [ 0.38898459428743537, 3.0518796590011186, 9.277603583369064 ], [ 2.9133409703577335, 2.9481912184436037, 4.13022965730858 ], [ 0.42705781776654744, 2.9817112858121364, 4.319722794753241 ], [ 5.05910189746814, 1.313532731475891, 8.05311088282416 ], [ 5.011206934608062, 1.6695859092323393, 2.8031341630962685 ], [ 4.942100171571158, 1.2169718549378299, 10.291582565557249 ], [ 5.012835059564482, 1.239330304621417, 4.975659552457242 ], [ 1.4984184841299935, 0.6327234090763206, 7.0058968426834785 ], [ 1.6545235892015646, 0.8514207549880182, 1.4423955391457988 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.06679929, 0, 0 ], [ 0, 0.13746901, -0.14349695 ], [ 0, -0.14349696, 0.76081863 ] ]
-328.722341
-356.982341
[ [ -0.0057492, -0.00506882, -0.00494548 ], [ -0.00249186, -0.01189206, -0.01173082 ], [ -0.00219096, 0.00720274, -0.0053111 ], [ 0.00834372, 0.01422605, -0.00244226 ], [ 0.00203547, -0.00401798, -0.00331251 ], [ 0.00203547, 0.00401798, 0.00331251 ], [ -0.00219096, -0.00720274, 0.0053111 ], [ 0.00834372, -0.01422605, 0.00244226 ], [ -0.00249186, 0.01189206, 0.01173082 ], [ -0.0057492, 0.00506882, 0.00494548 ], [ -0.02111918, 0.01291687, -0.01440532 ], [ 0.00449203, 0.00821485, 0.02269595 ], [ 0.00449203, -0.00821485, -0.02269595 ], [ -0.02111918, -0.01291687, 0.01440532 ], [ 0.02442423, 0.02336288, -0.00888405 ], [ 0.00087816, -0.02454896, 0.00709791 ], [ 0.00087816, 0.02454896, -0.00709791 ], [ 0.02442423, -0.02336288, 0.00888405 ], [ 0.00880975, -0.07347314, -0.00256274 ], [ 0.01319643, 0.01929526, -0.01733279 ], [ 0.01319643, -0.01929526, 0.01733279 ], [ 0.00880975, 0.07347314, 0.00256274 ], [ -0.01013989, 0.00354233, -0.00963195 ], [ -0.00579048, -0.02654997, -0.00102248 ], [ -0.00359321, 0.01765767, -0.00093488 ], [ -0.00487871, -0.00734796, 0.01057172 ], [ 0.00070113, 0.00374844, 0.00626495 ], [ -0.00364201, -0.0185531, 0.02517109 ], [ -0.01666354, -0.00558757, 0.00384011 ], [ 0.01400155, 0.01269232, 0.00587811 ], [ -0.0090495, 0.02407803, -0.00211934 ], [ 0.00893981, -0.00549621, 0.00011943 ], [ -0.01250043, 0.0085397, 0.00034984 ], [ 0.00199639, -0.00132423, 0.00988428 ], [ 0.0078554, 0.00194398, 0.00781739 ], [ 0.00213488, 0.01248817, 0.00051614 ], [ 0.00213488, -0.01248817, -0.00051614 ], [ 0.0078554, -0.00194398, -0.00781739 ], [ 0.00199639, 0.00132423, -0.00988428 ], [ -0.01250043, -0.0085397, -0.00034984 ], [ -0.0090495, -0.02407803, 0.00211934 ], [ 0.00893981, 0.00549621, -0.00011943 ], [ -0.01666354, 0.00558757, -0.00384011 ], [ 0.01400155, -0.01269232, -0.00587811 ], [ -0.00364201, 0.0185531, -0.02517109 ], [ 0.00070113, -0.00374844, -0.00626495 ], [ -0.00487871, 0.00734796, -0.01057172 ], [ -0.00359321, -0.01765767, 0.00093488 ], [ -0.00579048, 0.02654997, 0.00102248 ], [ -0.01013989, -0.00354233, 0.00963195 ] ]
pbe
true
4
agm005266099-pbe-50
50
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61552126, 0, 0 ], [ 0, 9.03680417, 0.08490656 ], [ 0, 0.15689697, 10.52231659 ] ]
agm005266099
[ [ 4.97243747569632, 8.467209013016216, 6.574114865774958 ], [ 5.051490970096943, 8.239077370147069, 1.2910823235503042 ], [ 6.570921003390183, 6.706249167404069, 9.294520811315337 ], [ 3.324068749923664, 6.727348396818961, 9.382779134576687 ], [ 3.4355844748366806, 6.733179330869434, 3.8900546329048082 ], [ 0.1278238448366806, 2.4605218091305665, 6.717168517095193 ], [ 3.263160373390183, 2.48745197259593, 1.312702338684664 ], [ 0.0163081199236638, 2.466352743181039, 1.224444015423314 ], [ 1.743730340096942, 0.9546237698529322, 9.316140826449697 ], [ 1.6646768456963204, 0.7264921269837845, 4.033108284225043 ], [ 1.6295912302282722, 5.950570419967346, 6.355137475443302 ], [ 1.5920847970655527, 5.9429444110039835, 1.3498155374167633 ], [ 4.899845427065553, 3.250756728996017, 9.257407612583238 ], [ 4.937351860228272, 3.243130720032655, 4.2520856745566995 ], [ 4.958266632226125, 5.379404829957524, 6.78009524314239 ], [ 4.94212972199267, 5.241409460363183, 1.5859526276347906 ], [ 1.6343690919926694, 3.952291679636816, 9.02127052236521 ], [ 1.6505060022261244, 3.8142963100424754, 3.82712790685761 ], [ 1.6364275775879311, 8.435450200627896, 6.850105051244744 ], [ 1.6843477673868672, 8.590396572838644, 1.473154714846184 ], [ 4.992108397386867, 0.6033045671613562, 9.134068435153818 ], [ 4.944188207587931, 0.7582509393721028, 3.7571180987552566 ], [ 4.9620356931535845, 8.342863851128454, 9.164339052903703 ], [ 4.805813466359314, 8.561398839636889, 3.5967703869100225 ], [ 1.7052563869499475, 7.956174306269735, 5.6322664343784625 ], [ 1.6347889129718292, 7.975991474381734, 0.31508755878990835 ], [ 1.7042112007460801, 7.522930488372235, 7.804626726195149 ], [ 1.7503135114579806, 7.88030734239613, 2.5543968920363542 ], [ 6.221458143642273, 6.244632228249175, 6.475849223370872 ], [ 3.7356984568143443, 6.212506460142882, 6.28650173003426 ], [ 6.160076823493915, 6.141657612957099, 1.2606675036420858 ], [ 3.6971847443845776, 6.141164427743317, 1.329013100905562 ], [ 1.6286169624123121, 5.230253297762754, 9.87392708332158 ], [ 1.7279910888464256, 5.187424599832977, 4.551703822528157 ], [ 4.864170964050152, 5.1528990317465535, 8.31195966579857 ], [ 4.930884195868433, 4.832986183659115, 3.1047267926071784 ], [ 1.6231235658684333, 4.360714956340885, 7.502496357392823 ], [ 1.5564103340501523, 4.040802108253446, 2.2952634842014317 ], [ 5.035751718846425, 4.006276540167022, 6.055519327471844 ], [ 4.936377592412312, 3.9634478422372452, 0.7332960666784207 ], [ 2.8523161934939143, 3.052043527042901, 9.346555646357915 ], [ 0.38942411438457725, 3.0525367122566833, 9.278210049094438 ], [ 2.913697513642273, 2.949068911750824, 4.131373926629128 ], [ 0.4279378268143444, 2.9811946798571176, 4.320721419965741 ], [ 5.058074141457981, 1.3133937976038699, 8.052826257963646 ], [ 5.01197183074608, 1.6707706516277656, 2.8025964238048515 ], [ 4.94254954297183, 1.2177096656182658, 10.292135591210092 ], [ 5.013017016949948, 1.2375268337302647, 4.974956715621539 ], [ 1.4980528363593142, 0.6323023003631106, 7.0104527630899796 ], [ 1.6542750631535843, 0.8508372888715463, 1.4428840970962982 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.20136492, 0, 0 ], [ 0, -0.38681498, -0.02281305 ], [ 0, -0.02281299, 0.19189694 ] ]
-328.722719
-356.982719
[ [ -0.00606963, -0.00205358, -0.00825375 ], [ -0.0036769, -0.00852264, -0.00397784 ], [ 0.00073625, 0.00490721, -0.00275634 ], [ 0.00551014, 0.0104637, -0.00163354 ], [ 0.00357144, -0.00042857, -0.00305081 ], [ 0.00357144, 0.00042857, 0.00305081 ], [ 0.00073625, -0.00490721, 0.00275634 ], [ 0.00551014, -0.0104637, 0.00163354 ], [ -0.0036769, 0.00852264, 0.00397784 ], [ -0.00606963, 0.00205358, 0.00825375 ], [ -0.01242486, 0.01110865, 0.00023558 ], [ 0.00100318, 0.01660143, 0.02076852 ], [ 0.00100318, -0.01660143, -0.02076852 ], [ -0.01242486, -0.01110865, -0.00023558 ], [ 0.00394137, -0.00784275, 0.01122642 ], [ 0.00958896, -0.01441739, -0.00749521 ], [ 0.00958896, 0.01441739, 0.00749521 ], [ 0.00394137, 0.00784275, -0.01122642 ], [ -0.00144326, 0.03668141, 0.01758795 ], [ 0.01244699, -0.03161949, 0.02368083 ], [ 0.01244699, 0.03161949, -0.02368083 ], [ -0.00144326, -0.03668141, -0.01758795 ], [ -0.0086041, -0.01090942, -0.00419643 ], [ 0.00173309, 0.04940551, 0.01042403 ], [ -0.00347934, -0.0054859, -0.00665083 ], [ -0.00333922, 0.00387104, 0.01682904 ], [ -0.00141355, -0.01143248, 0.00199516 ], [ -0.00428655, 0.00473463, -0.01947868 ], [ -0.00124, 0.00890981, 0.00716249 ], [ 0.00825732, 0.01386312, 0.01102697 ], [ 0.00892285, 0.01317011, -0.00334057 ], [ -0.01739057, 0.00117961, -0.00343862 ], [ -0.00937981, 0.01287976, 0.00420465 ], [ 0.00441986, -0.00656321, -0.00310041 ], [ 0.0093727, 0.0188257, -0.02863655 ], [ 0.00324364, -0.00112569, 0.0219385 ], [ 0.00324364, 0.00112569, -0.0219385 ], [ 0.0093727, -0.0188257, 0.02863655 ], [ 0.00441986, 0.00656321, 0.00310041 ], [ -0.00937981, -0.01287976, -0.00420465 ], [ 0.00892285, -0.01317011, 0.00334057 ], [ -0.01739057, -0.00117961, 0.00343862 ], [ -0.00124, -0.00890981, -0.00716249 ], [ 0.00825732, -0.01386312, -0.01102697 ], [ -0.00428655, -0.00473463, 0.01947868 ], [ -0.00141355, 0.01143248, -0.00199516 ], [ -0.00333922, -0.00387104, -0.01682904 ], [ -0.00347934, 0.0054859, 0.00665083 ], [ 0.00173309, -0.04940551, -0.01042403 ], [ -0.0086041, 0.01090942, 0.00419643 ] ]
pbe
true
4
agm005266099-pbe-51
51
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61551291, 0, 0 ], [ 0, 9.03669751, 0.08494624 ], [ 0, 0.15694272, 10.52216815 ] ]
agm005266099
[ [ 4.972469701854256, 8.467123565241904, 6.574012398468759 ], [ 5.051479632555065, 8.239134811627784, 1.2914236862548965 ], [ 6.570953659708791, 6.706182384285647, 9.294465629969567 ], [ 3.324031476775278, 6.727262169339784, 9.382638868758832 ], [ 3.435555264171025, 6.73315475404623, 3.8901384605007876 ], [ 0.12779880917102548, 2.4604854759537704, 6.716975929499212 ], [ 3.263197204708791, 2.487457845714353, 1.3126487600304337 ], [ 0.0162750217752783, 2.4663780606602157, 1.2244755212411684 ], [ 1.7437231775550643, 0.9545054183722164, 9.315690703745105 ], [ 1.6647132468542563, 0.7265166647580956, 4.033101991531241 ], [ 1.6296180170218353, 5.950533193604509, 6.355164414336553 ], [ 1.5920975401566082, 5.94293206243625, 1.349792111807707 ], [ 4.899853995156608, 3.25070816756375, 9.257322278192293 ], [ 4.937374472021835, 3.243107036395491, 4.251949975663448 ], [ 4.9582143961704, 5.379306855052681, 6.780062106740631 ], [ 4.942132282751579, 5.241415451090199, 1.5858995145526797 ], [ 1.634375827751578, 3.952224778909801, 9.02121487544732 ], [ 1.6504579411704008, 3.8143333749473194, 3.8270522832593707 ], [ 1.6364043424751715, 8.435501318817359, 6.849868077592918 ], [ 1.6843640987123782, 8.590305786357796, 1.473140228882481 ], [ 4.992120553712378, 0.6033344436422046, 9.13397416111752 ], [ 4.944160797475171, 0.7581389111826414, 3.7572463124070823 ], [ 4.962055892206979, 8.342745696389526, 9.16427809696354 ], [ 4.805845175120861, 8.561296606052988, 3.5971083151763614 ], [ 1.7052427236114671, 7.955936574952002, 5.632088760319441 ], [ 1.634749008834831, 7.976002941787856, 0.3150330479944363 ], [ 1.7041403806952742, 7.522985744678034, 7.804465204254769 ], [ 1.7504184073956301, 7.880232831746834, 2.55426026647101 ], [ 6.221418999646066, 6.24465731651643, 6.475852618199558 ], [ 3.735608004631082, 6.2123949280377655, 6.28649081305046 ], [ 6.1601819089984895, 6.141535987086592, 1.2606952126600761 ], [ 3.6971374739568494, 6.141167936549956, 1.3289637903559492 ], [ 1.628642758108643, 5.230191947881865, 9.873872865076194 ], [ 1.7280146421502693, 5.187458211222896, 4.551548481155651 ], [ 4.8641240068604725, 5.152961289140465, 8.31186123040308 ], [ 4.930838345266754, 4.832930168449247, 3.1047117880862505 ], [ 1.6230818902667552, 4.360710061550753, 7.50240260191375 ], [ 1.556367551860473, 4.040678940859535, 2.2952531595969208 ], [ 5.035771097150269, 4.0061820187771024, 6.055565908844349 ], [ 4.936399213108643, 3.9634482821181347, 0.7332415249238069 ], [ 2.8524254539984892, 3.052104242913408, 9.346419177339925 ], [ 0.3893810189568498, 3.052472293450044, 9.278150599644052 ], [ 2.913662544646066, 2.9489829134835692, 4.1312617718004425 ], [ 0.4278515496310818, 2.981245301962235, 4.320623576949541 ], [ 5.05817486239563, 1.3134073982531647, 8.052854123528991 ], [ 5.011896835695274, 1.6706544853219656, 2.802649185745231 ], [ 4.942505463834832, 1.2176372882121433, 10.292081342005565 ], [ 5.012999178611468, 1.2377036550479976, 4.975025629680559 ], [ 1.4980887201208606, 0.6323436239470119, 7.01000607482364 ], [ 1.6542994372069797, 0.850894533610475, 1.4428362930364604 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.18535148, 0, 0 ], [ 0, -0.33703041, -0.03457054 ], [ 0, -0.03457051, 0.24562618 ] ]
-328.722723
-356.982723
[ [ -0.00600833, -0.00236475, -0.007986 ], [ -0.0035723, -0.00871138, -0.00460138 ], [ 0.00044641, 0.00513105, -0.00298448 ], [ 0.00579507, 0.01080941, -0.00174784 ], [ 0.00338921, -0.00080006, -0.00297382 ], [ 0.00338921, 0.00080006, 0.00297382 ], [ 0.00044641, -0.00513105, 0.00298448 ], [ 0.00579507, -0.01080941, 0.00174784 ], [ -0.0035723, 0.00871138, 0.00460138 ], [ -0.00600833, 0.00236475, 0.007986 ], [ -0.01310104, 0.01124026, -0.00070895 ], [ 0.00132134, 0.01639029, 0.02051098 ], [ 0.00132134, -0.01639029, -0.02051098 ], [ -0.01310104, -0.01124026, 0.00070895 ], [ 0.00594438, -0.00477368, 0.00929556 ], [ 0.00872559, -0.01542993, -0.0060651 ], [ 0.00872559, 0.01542993, 0.0060651 ], [ 0.00594438, 0.00477368, -0.00929556 ], [ -0.0004136, 0.02584114, 0.01565265 ], [ 0.01249378, -0.02663876, 0.0196561 ], [ 0.01249378, 0.02663876, -0.0196561 ], [ -0.0004136, -0.02584114, -0.01565265 ], [ -0.0087721, -0.00943761, -0.00473976 ], [ 0.00103611, 0.04188673, 0.00931759 ], [ -0.00350918, -0.00307705, -0.00599845 ], [ -0.00352003, 0.0025223, 0.01637141 ], [ -0.00121744, -0.0100004, 0.00246236 ], [ -0.00420537, 0.00261607, -0.01495893 ], [ -0.00275273, 0.00745943, 0.00691377 ], [ 0.00874465, 0.01366226, 0.01050364 ], [ 0.00714088, 0.01418889, -0.00319614 ], [ -0.01477829, 0.00048305, -0.00308459 ], [ -0.00970195, 0.01242564, 0.00382122 ], [ 0.00422642, -0.00599944, -0.00183648 ], [ 0.0092092, 0.01721277, -0.02511367 ], [ 0.00307932, 0.00028121, 0.01977914 ], [ 0.00307932, -0.00028121, -0.01977914 ], [ 0.0092092, -0.01721277, 0.02511367 ], [ 0.00422642, 0.00599944, 0.00183648 ], [ -0.00970195, -0.01242564, -0.00382122 ], [ 0.00714088, -0.01418889, 0.00319614 ], [ -0.01477829, -0.00048305, 0.00308459 ], [ -0.00275273, -0.00745943, -0.00691377 ], [ 0.00874465, -0.01366226, -0.01050364 ], [ -0.00420537, -0.00261607, 0.01495893 ], [ -0.00121744, 0.0100004, -0.00246236 ], [ -0.00352003, -0.0025223, -0.01637141 ], [ -0.00350918, 0.00307705, 0.00599845 ], [ 0.00103611, -0.04188673, -0.00931759 ], [ -0.0087721, 0.00943761, 0.00473976 ] ]
pbe
true
4
agm005266099-pbe-52
52
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61580893, 0, 0 ], [ 0, 9.03683679, 0.08461694 ], [ 0, 0.1565474, 10.52368958 ] ]
agm005266099
[ [ 4.972278647465519, 8.467051934554311, 6.574775550393248 ], [ 5.051651550470837, 8.237975382524588, 1.2889714777588102 ], [ 6.570977760841016, 6.70626614784987, 9.295170074688562 ], [ 3.3245508326392197, 6.727617966860344, 9.383962182112347 ], [ 3.4359638336601703, 6.732835754184219, 3.889629571255359 ], [ 0.1280593686601701, 2.4605484358157814, 6.7186769487446405 ], [ 3.263073295841016, 2.4871180421501298, 1.313136445311437 ], [ 0.0166463676392195, 2.4657662231396564, 1.2243443378876535 ], [ 1.7437470854708361, 0.9554088074754135, 9.319335042241189 ], [ 1.6643741824655183, 0.72633225544569, 4.033530969606751 ], [ 1.6291681552445232, 5.950634535831758, 6.355225360933155 ], [ 1.592100373232537, 5.943024069692635, 1.3504857634897334 ], [ 4.900004838232537, 3.250360120307366, 9.257820756510267 ], [ 4.937072620244524, 3.2427496541682426, 4.253081159066844 ], [ 4.958899166275933, 5.37946309980027, 6.780808208654055 ], [ 4.942509359707019, 5.240637470148676, 1.5861542969551532 ], [ 1.6346048947070189, 3.952746719851325, 9.022152223044845 ], [ 1.6509947012759327, 3.81392109019973, 3.8274983113459435 ], [ 1.6366127265591843, 8.43519133149156, 6.852154286957362 ], [ 1.6846225934347656, 8.589695860251446, 1.4737399419190784 ], [ 4.992527058434765, 0.6036883297485532, 9.134566578080921 ], [ 4.944517191559184, 0.7581928585084421, 3.756152233042637 ], [ 4.961878860459915, 8.342714142135328, 9.164960488542201 ], [ 4.805826681055129, 8.56245109298696, 3.595133102011051 ], [ 1.7053110218559473, 7.956933083036808, 5.633375798526617 ], [ 1.6349945658529959, 7.975461830487796, 0.31577482807400875 ], [ 1.7046579753564668, 7.521812605983941, 7.8059577670405895 ], [ 1.7496566567975587, 7.88027550782907, 2.5548970449127415 ], [ 6.221843859395072, 6.2442165375769045, 6.476268118359547 ], [ 3.736580634159869, 6.213050007294823, 6.287084484861083 ], [ 6.159859485474742, 6.142311702409118, 1.2604445996478497 ], [ 3.697229141063336, 6.140744162920489, 1.3292482113804178 ], [ 1.6282838862229396, 5.230512064256335, 9.874776775518153 ], [ 1.7280197860081723, 5.18670785838861, 4.552752271769983 ], [ 4.8648502158469284, 5.152566662996234, 8.31227776864156 ], [ 4.931407304583496, 4.832983566832471, 3.105420779958361 ], [ 1.6235028395834965, 4.360400623167529, 7.502885740041639 ], [ 1.5569457508469282, 4.0408175270037665, 2.296028751358439 ], [ 5.035924251008172, 4.0066763316113905, 6.055554248230017 ], [ 4.936188351222939, 3.962872125743665, 0.7335297444818474 ], [ 2.8519550204747417, 3.0510724875908832, 9.34786192035215 ], [ 0.3893246760633359, 3.0526400270795113, 9.279058308619582 ], [ 2.9139393943950727, 2.949167652423096, 4.132038401640451 ], [ 0.4286761691598689, 2.9803341827051772, 4.321222035138916 ], [ 5.0575611217975585, 1.3131086821709308, 8.053409475087259 ], [ 5.012562440356467, 1.6715715840160599, 2.80234875295941 ], [ 4.942899030852995, 1.2179223595122044, 10.29253169192599 ], [ 5.013215486855947, 1.2364511069631918, 4.974930721473381 ], [ 1.4979222160551295, 0.6309330970130409, 7.013173417988948 ], [ 1.6539743954599155, 0.8506700478646714, 1.4433460314577977 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.08251268, 0, 0 ], [ 0, -0.20921134, 0.13407047 ], [ 0, 0.13407045, 0.05268151 ] ]
-328.723033
-356.983033
[ [ -0.00682162, -0.0022687, -0.00916206 ], [ -0.00449506, -0.00516875, -0.00262572 ], [ 0.00173904, 0.00474991, -0.00231836 ], [ 0.00333449, 0.0083888, -0.00187255 ], [ 0.00479623, 0.00016464, -0.00048869 ], [ 0.00479623, -0.00016464, 0.00048869 ], [ 0.00173904, -0.00474991, 0.00231836 ], [ 0.00333449, -0.0083888, 0.00187255 ], [ -0.00449506, 0.00516875, 0.00262572 ], [ -0.00682162, 0.0022687, 0.00916206 ], [ -0.0033051, 0.01364433, 0.00619625 ], [ -0.00085662, 0.01372455, 0.0156972 ], [ -0.00085662, -0.01372455, -0.0156972 ], [ -0.0033051, -0.01364433, -0.00619625 ], [ -0.01414995, -0.00674845, -0.00591904 ], [ 0.00228553, 0.01069259, 0.00105899 ], [ 0.00228553, -0.01069259, -0.00105899 ], [ -0.01414995, 0.00674845, 0.00591904 ], [ 0.00199975, -0.00702257, -0.00706742 ], [ -0.00093946, 0.00422816, 0.01228875 ], [ -0.00093946, -0.00422816, -0.01228875 ], [ 0.00199975, 0.00702257, 0.00706742 ], [ -0.00302188, 0.00855037, -0.00418281 ], [ -0.00406197, -0.00100323, -0.00542731 ], [ -0.00340749, -0.01213055, 0.00885296 ], [ 0.00039977, 0.00148013, 0.01167265 ], [ -0.00252099, -0.01184425, -0.0044914 ], [ 0.00181166, -0.00608938, -0.00381418 ], [ 0.01133694, 0.01729857, 0.00686833 ], [ 0.0059936, 0.01077213, 0.01274373 ], [ 0.00663848, -0.00482335, -0.00072518 ], [ -0.01179387, -0.00624978, -0.00132395 ], [ -0.00404337, 0.01401975, 0.00654606 ], [ 0.00634883, -0.00119915, -0.0075368 ], [ 0.00778637, 0.01612261, -0.01529083 ], [ 0.00494671, -0.00178943, 0.00946305 ], [ 0.00494671, 0.00178943, -0.00946305 ], [ 0.00778637, -0.01612261, 0.01529083 ], [ 0.00634883, 0.00119915, 0.0075368 ], [ -0.00404337, -0.01401975, -0.00654606 ], [ 0.00663848, 0.00482335, 0.00072518 ], [ -0.01179387, 0.00624978, 0.00132395 ], [ 0.01133694, -0.01729857, -0.00686833 ], [ 0.0059936, -0.01077213, -0.01274373 ], [ 0.00181166, 0.00608938, 0.00381418 ], [ -0.00252099, 0.01184425, 0.0044914 ], [ 0.00039977, -0.00148013, -0.01167265 ], [ -0.00340749, 0.01213055, -0.00885296 ], [ -0.00406197, 0.00100323, 0.00542731 ], [ -0.00302188, -0.00855037, 0.00418281 ] ]
pbe
true
4
agm005266099-pbe-53
53
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61589936, 0, 0 ], [ 0, 9.03687933, 0.08451635 ], [ 0, 0.15642665, 10.52415434 ] ]
agm005266099
[ [ 4.972220248743025, 8.467030032124825, 6.575008653716497 ], [ 5.051704060608027, 8.237621126796718, 1.2882223106791049 ], [ 6.570985143947851, 6.706291720574267, 9.295385304922085 ], [ 3.3247094732127134, 6.727726692870831, 9.384366456722933 ], [ 3.436088602051269, 6.7327383186780745, 3.889474096692292 ], [ 0.1281389220512688, 2.4605676613219245, 6.719196593307709 ], [ 3.263035463947851, 2.487014259425732, 1.3132853850779163 ], [ 0.0167597932127136, 2.4655792871291693, 1.2243042332770675 ], [ 1.7437543806080271, 0.9556848532032822, 9.320448379320897 ], [ 1.6642705687430257, 0.7262759478751744, 4.033662036283503 ], [ 1.629030782325005, 5.950665534476759, 6.355243924474742 ], [ 1.5921012290514465, 5.943052213024288, 1.3506977146515402 ], [ 4.900050909051447, 3.2502537669757126, 9.25797297534846 ], [ 4.936980462325005, 3.2426404455232407, 4.253426765525259 ], [ 4.959108396278423, 5.379510852447908, 6.78103608461653 ], [ 4.942624618387009, 5.240399815697687, 1.586232113605684 ], [ 1.634674938387008, 3.952906164302312, 9.022438576394318 ], [ 1.6511587162784225, 3.813795127552092, 3.827634605383471 ], [ 1.6366763802613953, 8.43509663105973, 6.8528527238267944 ], [ 1.6847015906695968, 8.589509562447079, 1.4739232138432359 ], [ 4.992651270669597, 0.6037964175529209, 9.134747476156765 ], [ 4.944626060261395, 0.7582093489402678, 3.7558179661732054 ], [ 4.961824752237652, 8.34270445744822, 9.165168943097077 ], [ 4.805821051420928, 8.562803728738986, 3.5945296847398844 ], [ 1.705331949643885, 7.957237487766963, 5.633769014099112 ], [ 1.6350695767838321, 7.975296553861595, 0.3160015017513712 ], [ 1.7048161079707855, 7.521454324873214, 7.806413764147629 ], [ 1.7494240078825665, 7.88028850442302, 2.5550915224172144 ], [ 6.22197362785506, 6.244081884740576, 6.476395071986501 ], [ 3.736877753934931, 6.213250103533168, 6.287265765321582 ], [ 6.1597610182233, 6.142548632617375, 1.2603680791034173 ], [ 3.697257117437699, 6.140614743463523, 1.329335073677465 ], [ 1.6281742218348658, 5.230609856570772, 9.87505290892759 ], [ 1.7280213749759856, 5.1864786083808925, 4.553120055984654 ], [ 4.865072119863178, 5.152446087873772, 8.312405032381811 ], [ 4.9315811606983155, 4.832999913173332, 3.105637301236263 ], [ 1.6236314806983152, 4.360306066826668, 7.503033388763738 ], [ 1.5571224398631776, 4.040859892126228, 2.296265657618189 ], [ 5.035971054975986, 4.006827371619107, 6.055550634015346 ], [ 4.936123901834866, 3.962696123429228, 0.7336177810724129 ], [ 2.8518113382232992, 3.050757347382625, 9.348302610896585 ], [ 0.38930743743769924, 3.052691236536477, 9.279335616322536 ], [ 2.914023947855059, 2.9492240952594235, 4.132275618013499 ], [ 0.4289280739349312, 2.9800558764668317, 4.3214049246784185 ], [ 5.057373687882566, 1.3130174755769788, 8.053579167582788 ], [ 5.012765787970786, 1.671851655126786, 2.802256925852372 ], [ 4.943019256783832, 1.218009426138405, 10.29266918824863 ], [ 5.013281629643885, 1.2360684922330365, 4.974901675900889 ], [ 1.497871371420928, 0.6305022512610132, 7.014141005260117 ], [ 1.6538750722376512, 0.8506015225517812, 1.4435017469029243 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.0365044, 0, 0 ], [ 0, -0.1846093, 0.18692924 ], [ 0, 0.18692941, -0.02004939 ] ]
-328.723057
-356.983057
[ [ -0.00708455, -0.00222833, -0.00946224 ], [ -0.00474775, -0.00433045, -0.00269915 ], [ 0.00209969, 0.00474922, -0.00226729 ], [ 0.00275353, 0.00782009, -0.0018999 ], [ 0.00529137, 0.00031301, 0.00005706 ], [ 0.00529137, -0.00031301, -0.00005706 ], [ 0.00209969, -0.00474922, 0.00226729 ], [ 0.00275353, -0.00782009, 0.0018999 ], [ -0.00474775, 0.00433045, 0.00269915 ], [ -0.00708455, 0.00222833, 0.00946224 ], [ -0.00147247, 0.01488009, 0.00718537 ], [ -0.001783, 0.01300435, 0.01482761 ], [ -0.001783, -0.01300435, -0.01482761 ], [ -0.00147247, -0.01488009, -0.00718537 ], [ -0.02012207, -0.00731818, -0.0104948 ], [ 0.0003663, 0.01862515, 0.00328011 ], [ 0.0003663, -0.01862515, -0.00328011 ], [ -0.02012207, 0.00731818, 0.0104948 ], [ 0.00283417, -0.01713482, -0.0136171 ], [ -0.00501109, 0.01351796, 0.01026051 ], [ -0.00501109, -0.01351796, -0.01026051 ], [ 0.00283417, 0.01713482, 0.0136171 ], [ -0.00104677, 0.01404667, -0.0039856 ], [ -0.00541606, -0.01445671, -0.00924123 ], [ -0.00330674, -0.01515007, 0.01330747 ], [ 0.00156222, 0.00142062, 0.00997264 ], [ -0.00300133, -0.01223173, -0.00678239 ], [ 0.00395237, -0.00859266, -0.00062838 ], [ 0.01566842, 0.02026663, 0.00732589 ], [ 0.00485153, 0.00943219, 0.01352484 ], [ 0.00670388, -0.01084214, 0.00012234 ], [ -0.01077803, -0.00817141, -0.00070814 ], [ -0.00212224, 0.01429304, 0.0073856 ], [ 0.00719294, 0.00041, -0.00952731 ], [ 0.00727185, 0.0159416, -0.01231314 ], [ 0.00534383, -0.00237716, 0.00612004 ], [ 0.00534383, 0.00237716, -0.00612004 ], [ 0.00727185, -0.0159416, 0.01231314 ], [ 0.00719294, -0.00041, 0.00952731 ], [ -0.00212224, -0.01429304, -0.0073856 ], [ 0.00670388, 0.01084214, -0.00012234 ], [ -0.01077803, 0.00817141, 0.00070814 ], [ 0.01566842, -0.02026663, -0.00732589 ], [ 0.00485153, -0.00943219, -0.01352484 ], [ 0.00395237, 0.00859266, 0.00062838 ], [ -0.00300133, 0.01223173, 0.00678239 ], [ 0.00156222, -0.00142062, -0.00997264 ], [ -0.00330674, 0.01515007, -0.01330747 ], [ -0.00541606, 0.01445671, 0.00924123 ], [ -0.00104677, -0.01404667, 0.0039856 ] ]
pbe
true
4
agm005266099-pbe-54
54
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61613344, 0, 0 ], [ 0, 9.03662467, 0.08465999 ], [ 0, 0.15658102, 10.52506363 ] ]
agm005266099
[ [ 4.971952495112176, 8.46685784350798, 6.575534346452491 ], [ 5.051724274579605, 8.236521510253475, 1.286938029366022 ], [ 6.571104895904707, 6.7065719415921485, 9.29598459928527 ], [ 3.325130058948432, 6.728259533295424, 9.38536095027285 ], [ 3.4365078356334204, 6.7324414627238856, 3.8894027153065136 ], [ 0.1284411156334208, 2.460764227276115, 6.7203209046934855 ], [ 3.263038175904707, 2.486633748407852, 1.3137390207147315 ], [ 0.017063338948431997, 2.464946156704575, 1.2243626697271497 ], [ 1.7436575545796063, 0.9566841797465258, 9.322785590633979 ], [ 1.6638857751121758, 0.7263478464920177, 4.034189273547509 ], [ 1.6287244001066303, 5.951138356307472, 6.355674337596598 ], [ 1.5920681097503169, 5.943277008504222, 1.3517432730664223 ], [ 4.900134829750317, 3.2499286814957777, 9.257980346933579 ], [ 4.93679112010663, 3.2420673336925288, 4.254049282403401 ], [ 4.9590426324147066, 5.379472292864753, 6.781404013231302 ], [ 4.942906147599884, 5.240267115378466, 1.5866726929697286 ], [ 1.6348394275998848, 3.9529385746215335, 9.02305092703027 ], [ 1.650975912414707, 3.8137333971352483, 3.828319606768699 ], [ 1.6368929430969918, 8.43439598383813, 6.854214563044614 ], [ 1.684743334265779, 8.589215010109237, 1.47489180619062 ], [ 4.992810054265779, 0.6039906798907632, 9.134831813809381 ], [ 4.944959663096992, 0.7588097061618693, 3.755509056955386 ], [ 4.9617244159432765, 8.343089929544051, 9.165772938382863 ], [ 4.8057033526132065, 8.562954130922233, 3.593373183713695 ], [ 1.7053003224772032, 7.95737312755331, 5.635203895336384 ], [ 1.635275827761587, 7.974705399200196, 0.31703211301562273 ], [ 1.7050720658735232, 7.520417307717767, 7.807422255342663 ], [ 1.7490671037641536, 7.879887216752998, 2.5557650246147587 ], [ 6.2226970594689375, 6.244352542115885, 6.477060567395992 ], [ 3.7376387011856473, 6.213911530068963, 6.288204839369021 ], [ 6.159783121845292, 6.142560560058478, 1.2604472881108044 ], [ 3.6970585144087384, 6.139953384448761, 1.3297250615852687 ], [ 1.627907373788125, 5.2313668057479585, 9.875970756304461 ], [ 1.7282268127188287, 5.186000469009249, 4.553799934679218 ], [ 4.865751975166656, 5.152744242837006, 8.312505009413938 ], [ 4.93211291831254, 4.832906256436691, 3.1064132897315786 ], [ 1.6240461983125407, 4.360299433563309, 7.503310330268422 ], [ 1.5576852551666558, 4.040461447162995, 2.2972186105860617 ], [ 5.036293532718829, 4.007205220990751, 6.055923685320782 ], [ 4.935974093788125, 3.961838884252041, 0.7337528636955385 ], [ 2.8517164018452927, 3.050645129941522, 9.349276331889195 ], [ 0.3889917944087392, 3.053252305551239, 9.27999855841473 ], [ 2.9146303394689372, 2.9488531478841162, 4.132663052604007 ], [ 0.429571981185648, 2.9792941599310363, 4.32151878063098 ], [ 5.057133823764153, 1.313318473247002, 8.053958595385241 ], [ 5.013138785873522, 1.672788382282234, 2.8023013646573367 ], [ 4.943342547761587, 1.2185002907998044, 10.292691506984378 ], [ 5.013367042477203, 1.235832562446691, 4.974519724663617 ], [ 1.4976366326132065, 0.6302515590777663, 7.016350436286305 ], [ 1.6536576959432767, 0.8501157604559492, 1.4439506816171375 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.02629959, 0, 0 ], [ 0, -0.22638246, 0.10662724 ], [ 0, 0.10662702, 0.01972928 ] ]
-328.723268
-356.983268
[ [ -0.00629507, -0.00231431, -0.00995747 ], [ -0.00529877, -0.00018887, 0.00039576 ], [ 0.00325005, 0.00275839, -0.00225209 ], [ -0.00014126, 0.00385652, -0.00155856 ], [ 0.00594502, 0.00035805, 0.00162008 ], [ 0.00594502, -0.00035805, -0.00162008 ], [ 0.00325005, -0.00275839, 0.00225209 ], [ -0.00014126, -0.00385652, 0.00155856 ], [ -0.00529877, 0.00018887, -0.00039576 ], [ -0.00629507, 0.00231431, 0.00995747 ], [ -0.00063352, 0.00401143, 0.01157596 ], [ -0.00206274, 0.00691, 0.00831156 ], [ -0.00206274, -0.00691, -0.00831156 ], [ -0.00063352, -0.00401143, -0.01157596 ], [ 0.01130714, 0.01254944, -0.01210631 ], [ -0.00796499, -0.01296267, -0.00463743 ], [ -0.00796499, 0.01296267, 0.00463743 ], [ 0.01130714, -0.01254944, 0.01210631 ], [ -0.00491667, 0.01323495, 0.00694001 ], [ -0.00905851, -0.00222893, -0.00303457 ], [ -0.00905851, 0.00222893, 0.00303457 ], [ -0.00491667, -0.01323495, -0.00694001 ], [ 0.00055614, -0.00625035, -0.0068321 ], [ -0.00192179, 0.00661286, -0.00406333 ], [ -0.00071032, -0.0164283, -0.00118729 ], [ 0.00248295, 0.00315125, 0.00569549 ], [ -0.00110246, -0.01027343, -0.00733594 ], [ 0.00599787, -0.01202634, 0.01370461 ], [ -0.00053327, 0.01038694, 0.00715628 ], [ -0.00878289, 0.01333209, 0.00447507 ], [ 0.00646704, -0.01299574, 0.00060242 ], [ -0.00461135, -0.00670135, 0.00108621 ], [ 0.00170816, -0.01258559, -0.00882958 ], [ 0.00680537, 0.01074484, -0.0031684 ], [ 0.00292446, 0.00876189, 0.00281506 ], [ 0.00658942, 0.00042696, -0.00509388 ], [ 0.00658942, -0.00042696, 0.00509388 ], [ 0.00292446, -0.00876189, -0.00281506 ], [ 0.00680537, -0.01074484, 0.0031684 ], [ 0.00170816, 0.01258559, 0.00882958 ], [ 0.00646704, 0.01299574, -0.00060242 ], [ -0.00461135, 0.00670135, -0.00108621 ], [ -0.00053327, -0.01038694, -0.00715628 ], [ -0.00878289, -0.01333209, -0.00447507 ], [ 0.00599787, 0.01202634, -0.01370461 ], [ -0.00110246, 0.01027343, 0.00733594 ], [ 0.00248295, -0.00315125, -0.00569549 ], [ -0.00071032, 0.0164283, 0.00118729 ], [ -0.00192179, -0.00661286, 0.00406333 ], [ 0.00055614, 0.00625035, 0.0068321 ] ]
pbe
true
4
agm005266099-pbe-55
55
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6161854, 0, 0 ], [ 0, 9.03656814, 0.08469188 ], [ 0, 0.15661528, 10.52526546 ] ]
agm005266099
[ [ 4.971893093649658, 8.466819659164946, 6.57565104941839 ], [ 5.051728750339546, 8.23627737955479, 1.286652997792038 ], [ 6.57113149309089, 6.706634084401287, 9.296117564735361 ], [ 3.3252234595613874, 6.728377783560939, 9.3855817806044 ], [ 3.436600920041674, 6.732375515647778, 3.889386919828053 ], [ 0.128508220041674, 2.460807904352221, 6.720570420171947 ], [ 3.26303879309089, 2.486549335598714, 1.3138397752646398 ], [ 0.017130759561388, 2.464805636439061, 1.2243755593955985 ], [ 1.7436360503395458, 0.9569060404452099, 9.323304342207962 ], [ 1.663800393649658, 0.726363760835054, 4.034306290581609 ], [ 1.62865640771823, 5.95124333538048, 6.355769821611237 ], [ 1.5920607645481881, 5.94332690419602, 1.351975345574279 ], [ 4.900153464548188, 3.24985651580398, 9.257981994425723 ], [ 4.936749107718231, 3.24194008461952, 4.254187518388763 ], [ 4.959028053463066, 5.3794637210392136, 6.781485670823823 ], [ 4.9429686528035, 5.240237604597105, 1.58677045911834 ], [ 1.6348759528035, 3.9529458154028947, 9.02318688088166 ], [ 1.650935353463066, 3.8137196989607864, 3.828471669176176 ], [ 1.636940996590548, 8.434240456446211, 6.854516807249048 ], [ 1.6847525957362322, 8.589149596573792, 1.4751068068770483 ], [ 4.992845295736232, 0.6040338234262078, 9.13485053312295 ], [ 4.945033696590548, 0.7589429635537888, 3.7554405327509506 ], [ 4.961702183278038, 8.343175472831192, 9.165907005182385 ], [ 4.805677248157764, 8.562987472634386, 3.593116437513329 ], [ 1.70529333725278, 7.957403167459395, 5.635522440007753 ], [ 1.6353215528901899, 7.974574126307669, 0.3172608096442882 ], [ 1.705128858883736, 7.520187104346154, 7.80764606570862 ], [ 1.7489879488714601, 7.87979818545255, 2.55591446628635 ], [ 6.222857610814218, 6.244412629927394, 6.477208304636429 ], [ 3.7378076563538696, 6.214058423606193, 6.288413349191401 ], [ 6.15978802954647, 6.142563255370407, 1.260464852597296 ], [ 3.6970144405186525, 6.139806535210925, 1.3298115745994492 ], [ 1.627848174509766, 5.231534823663032, 9.8761745344822 ], [ 1.728272407736644, 5.185894354608967, 4.553950823995962 ], [ 4.865902862131322, 5.152810396038962, 8.312527220352685 ], [ 4.9322309808704246, 4.832885452610568, 3.106585493883544 ], [ 1.6241382808704241, 4.360297967389433, 7.503371846116456 ], [ 1.5578101621313218, 4.040373023961037, 2.297430119647315 ], [ 5.0363651077366445, 4.007289065391032, 6.056006516004038 ], [ 4.935940874509766, 3.961648596336967, 0.7337828055178004 ], [ 2.85169532954647, 3.0506201646295925, 9.349492487402705 ], [ 0.388921740518652, 3.0533768847890745, 9.280145765400551 ], [ 2.9147649108142177, 2.948770790072606, 4.132749035363571 ], [ 0.42971495635386997, 2.9791249963938076, 4.3215439908086 ], [ 5.057080648871461, 1.31338523454745, 8.05404287371365 ], [ 5.013221558883735, 1.6729963156538463, 2.8023112742913807 ], [ 4.94341425289019, 1.2186092936923314, 10.292696530355713 ], [ 5.01338603725278, 1.2357802525406048, 4.974434899992247 ], [ 1.497584548157764, 0.6301959473656138, 7.016840902486671 ], [ 1.6536094832780381, 0.8500079471688076, 1.4440503348176132 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.04365076, 0, 0 ], [ 0, -0.23884388, 0.09001844 ], [ 0, 0.09001825, 0.0267612 ] ]
-328.723277
-356.983277
[ [ -0.00637723, -0.0023021, -0.01019091 ], [ -0.0055075, 0.00002682, -0.00026397 ], [ 0.00344797, 0.00262602, -0.00250556 ], [ -0.00048329, 0.00343461, -0.00142422 ], [ 0.00630514, 0.0002364, 0.00158319 ], [ 0.00630514, -0.0002364, -0.00158319 ], [ 0.00344797, -0.00262602, 0.00250556 ], [ -0.00048329, -0.00343461, 0.00142422 ], [ -0.0055075, -0.00002682, 0.00026397 ], [ -0.00637723, 0.0023021, 0.01019091 ], [ -0.00151761, 0.00297524, 0.01200587 ], [ -0.0024336, 0.00604998, 0.00728463 ], [ -0.0024336, -0.00604998, -0.00728463 ], [ -0.00151761, -0.00297524, -0.01200587 ], [ 0.01829832, 0.01696236, -0.01248378 ], [ -0.00970709, -0.01991933, -0.00629878 ], [ -0.00970709, 0.01991933, 0.00629878 ], [ 0.01829832, -0.01696236, 0.01248378 ], [ -0.00650706, 0.01976404, 0.01182903 ], [ -0.00987688, -0.00577449, -0.00569842 ], [ -0.00987688, 0.00577449, 0.00569842 ], [ -0.00650706, -0.01976404, -0.01182903 ], [ 0.00113753, -0.0108692, -0.00733938 ], [ -0.0009687, 0.01110296, -0.00214738 ], [ 0.00004883, -0.01665596, -0.00471637 ], [ 0.00270053, 0.00382489, 0.00449568 ], [ -0.00065885, -0.00961657, -0.00741314 ], [ 0.00666228, -0.01269781, 0.01672476 ], [ -0.00418314, 0.00803409, 0.0072589 ], [ -0.01203988, 0.01381243, 0.0023792 ], [ 0.00658714, -0.01343369, 0.00075687 ], [ -0.00310741, -0.0061086, 0.00148621 ], [ 0.00273667, -0.01854823, -0.01242731 ], [ 0.00679447, 0.0131714, -0.00174997 ], [ 0.00175784, 0.00713738, 0.00628009 ], [ 0.00689154, 0.00103616, -0.00757821 ], [ 0.00689154, -0.00103616, 0.00757821 ], [ 0.00175784, -0.00713738, -0.00628009 ], [ 0.00679447, -0.0131714, 0.00174997 ], [ 0.00273667, 0.01854823, 0.01242731 ], [ 0.00658714, 0.01343369, -0.00075687 ], [ -0.00310741, 0.0061086, -0.00148621 ], [ -0.00418314, -0.00803409, -0.0072589 ], [ -0.01203988, -0.01381243, -0.0023792 ], [ 0.00666228, 0.01269781, -0.01672476 ], [ -0.00065885, 0.00961657, 0.00741314 ], [ 0.00270053, -0.00382489, -0.00449568 ], [ 0.00004883, 0.01665596, 0.00471637 ], [ -0.0009687, -0.01110296, 0.00214738 ], [ 0.00113753, 0.0108692, 0.00733938 ] ]
pbe
true
4
agm005266099-pbe-56
56
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61633707, 0, 0 ], [ 0, 9.03587522, 0.08499762 ], [ 0, 0.15695102, 10.5261583 ] ]
agm005266099
[ [ 4.971428471075417, 8.466293455983894, 6.576053540697561 ], [ 5.05154973262166, 8.234878553924473, 1.2856403898515913 ], [ 6.571273396706342, 6.706797434979614, 9.296778523946648 ], [ 3.32556288515703, 6.728794135462895, 9.386633733250122 ], [ 3.437123194048904, 6.731841851739698, 3.889517055971054 ], [ 0.1289546590489038, 2.4609843882603006, 6.721638864028946 ], [ 3.263104861706342, 2.486028805020386, 1.3143773960533527 ], [ 0.01739435015703, 2.4640321045371048, 1.2245221867498797 ], [ 1.7433811976216602, 0.9579476860755269, 9.325515530148408 ], [ 1.6632599360754174, 0.7265327840161049, 4.03510237930244 ], [ 1.6283203171127907, 5.951573829185278, 6.356641074258918 ], [ 1.5919492536250697, 5.943418965537691, 1.3532501437425684 ], [ 4.900117788625069, 3.2494072744623073, 9.25790577625743 ], [ 4.936488852112791, 3.2412524108147203, 4.254514845741081 ], [ 4.959420679417186, 5.379746611376014, 6.7816234766401395 ], [ 4.942914572511804, 5.239335980506021, 1.5871106719030328 ], [ 1.634746037511804, 3.9534902594939783, 9.02404524809697 ], [ 1.6512521444171864, 3.813079628623986, 3.8295324433598608 ], [ 1.6369457710974669, 8.433841118131747, 6.856283562922164 ], [ 1.6845055898775236, 8.588312606082136, 1.4760090476317942 ], [ 4.9926741248775235, 0.6045136339178634, 9.135146872368207 ], [ 4.945114306097468, 0.758985121868253, 3.754872357077837 ], [ 4.961595337085354, 8.3429805748347, 9.166471252398221 ], [ 4.80549854463756, 8.563058513400733, 3.5921886166666592 ], [ 1.7052498576564654, 7.956774344668227, 5.63688855196569 ], [ 1.6355680512293809, 7.973737485523734, 0.31847915530064663 ], [ 1.7053284597408571, 7.518744941531703, 7.808553636676224 ], [ 1.7488277662976843, 7.878732155072587, 2.5571514785632914 ], [ 6.223345239949167, 6.244684072621488, 6.478170988922645 ], [ 3.7381384774647275, 6.214841726176065, 6.28949078217738 ], [ 6.159930295668045, 6.141917878568348, 1.2606834940639515 ], [ 3.6967139880496815, 6.138748264809428, 1.33033380855982 ], [ 1.627664174965559, 5.231642187600114, 9.876830423293454 ], [ 1.7286289493467932, 5.1856399428708615, 4.554649435251396 ], [ 4.866525454380007, 5.1531735929046185, 8.31293664646614 ], [ 4.9328578724921455, 4.832640910298551, 3.1071976018971923 ], [ 1.6246893374921454, 4.360185329701449, 7.503958318102808 ], [ 1.5583569193800069, 4.039652647095381, 2.2982192735338614 ], [ 5.036797484346794, 4.007186297129139, 6.0565064847486045 ], [ 4.935832709965559, 3.9611840523998865, 0.7343254967065466 ], [ 2.8517617606680448, 3.0509083614316514, 9.350472425936049 ], [ 0.3885454530496812, 3.05407797519057, 9.28082211144018 ], [ 2.915176704949167, 2.9481421673785118, 4.132984931077356 ], [ 0.42996994246472703, 2.9779845138239347, 4.321665137822622 ], [ 5.056996301297684, 1.314094084927413, 8.054004441436708 ], [ 5.013496994740857, 1.674081298468297, 2.8026022833237767 ], [ 4.943736586229381, 1.2190887544762654, 10.292676764699353 ], [ 5.013418392656465, 1.2360518953317734, 4.97426736803431 ], [ 1.4973300096375601, 0.6297677265992659, 7.018967303333342 ], [ 1.6534268020853542, 0.8498456651653015, 1.4446846676017802 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.05454543, 0, 0 ], [ 0, -0.06461119, 0.17469913 ], [ 0, 0.17469916, -0.124591 ] ]
-328.723476
-356.983476
[ [ -0.00647857, -0.00106376, -0.00974952 ], [ -0.0057356, 0.00067323, 0.00117155 ], [ 0.00347932, 3e-7, -0.00197056 ], [ -0.00223922, -0.00145386, -0.00156381 ], [ 0.00592224, -0.00106163, 0.00300115 ], [ 0.00592224, 0.00106163, -0.00300115 ], [ 0.00347932, -3e-7, 0.00197056 ], [ -0.00223922, 0.00145386, 0.00156381 ], [ -0.0057356, -0.00067323, -0.00117155 ], [ -0.00647857, 0.00106376, 0.00974952 ], [ 0.00443545, -0.0063341, 0.00899113 ], [ -0.00326577, -0.0036039, 0.00468972 ], [ -0.00326577, 0.0036039, -0.00468972 ], [ 0.00443545, 0.0063341, -0.00899113 ], [ 0.01228318, 0.00855857, 0.00456546 ], [ -0.00197563, -0.00383046, 0.00289522 ], [ -0.00197563, 0.00383046, -0.00289522 ], [ 0.01228318, -0.00855857, -0.00456546 ], [ -0.00431811, -0.0169169, -0.00363247 ], [ -0.0037995, -0.00910708, 0.0156117 ], [ -0.0037995, 0.00910708, -0.0156117 ], [ -0.00431811, 0.0169169, 0.00363247 ], [ 0.0004108, -0.0082559, -0.00807188 ], [ -0.00225491, -0.01065574, -0.00500504 ], [ -0.00107912, 0.00087792, 0.00381288 ], [ 0.00055089, 0.00205706, -0.00584947 ], [ -0.00086663, -0.00082104, -0.00041764 ], [ 0.00388109, -0.00080637, 0.00294855 ], [ -0.00506243, 0.00923513, 0.00038581 ], [ -0.00757061, 0.00952915, -0.00400818 ], [ -0.00292617, -0.01637488, 0.0008013 ], [ 0.00134492, -0.00324138, 0.00138843 ], [ 0.00385548, -0.00464166, -0.00203031 ], [ 0.00556126, 0.00398369, -0.00004408 ], [ 0.00095255, 0.00340548, 0.00254862 ], [ 0.00489509, -0.00006164, -0.00958622 ], [ 0.00489509, 0.00006164, 0.00958622 ], [ 0.00095255, -0.00340548, -0.00254862 ], [ 0.00556126, -0.00398369, 0.00004408 ], [ 0.00385548, 0.00464166, 0.00203031 ], [ -0.00292617, 0.01637488, -0.0008013 ], [ 0.00134492, 0.00324138, -0.00138843 ], [ -0.00506243, -0.00923513, -0.00038581 ], [ -0.00757061, -0.00952915, 0.00400818 ], [ 0.00388109, 0.00080637, -0.00294855 ], [ -0.00086663, 0.00082104, 0.00041764 ], [ 0.00055089, -0.00205706, 0.00584947 ], [ -0.00107912, -0.00087792, -0.00381288 ], [ -0.00225491, 0.01065574, 0.00500504 ], [ 0.0004108, 0.0082559, 0.00807188 ] ]
pbe
true
4
agm005266099-pbe-57
57
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61640313, 0, 0 ], [ 0, 9.03557344, 0.08513078 ], [ 0, 0.15709724, 10.52654714 ] ]
agm005266099
[ [ 4.971226088893525, 8.466064252215677, 6.576228854450653 ], [ 5.051471810975104, 8.234269275710606, 1.2851992965897505 ], [ 6.571335169259848, 6.706868508182331, 9.297066336963208 ], [ 3.3257106849309817, 6.728975489125874, 9.387091861184834 ], [ 3.4373506443881285, 6.731609366260296, 3.889573791405784 ], [ 0.12914907938812892, 2.4610613137397044, 6.722104128594217 ], [ 3.2631336042598487, 2.4858021718176695, 1.3146115830367922 ], [ 0.0175091199309816, 2.4636951908741263, 1.224586058815165 ], [ 1.743270245975104, 0.9584014042893945, 9.32647862341025 ], [ 1.663024523893525, 0.7266064277843236, 4.035449065549348 ], [ 1.6281740098509072, 5.9517177866119, 6.3570205458562326 ], [ 1.5919007044792144, 5.943459065603529, 1.353805293952237 ], [ 4.9001022694792145, 3.2492116143964713, 9.257872626047764 ], [ 4.936375574850907, 3.2409528933880996, 4.254657374143767 ], [ 4.95959167330167, 5.379869784684555, 6.781683404991846 ], [ 4.942891011669143, 5.238943212519137, 1.5872588352888812 ], [ 1.6346894466691435, 3.9537274674808627, 9.02441908471112 ], [ 1.6513901083016704, 3.812800895315446, 3.8299945150081522 ], [ 1.6369478235495063, 8.433667224457123, 6.8570531048912855 ], [ 1.6843980202366142, 8.587948060050806, 1.4764020108196063 ], [ 4.992599585236614, 0.6047226199491949, 9.135275909180393 ], [ 4.945149388549507, 0.7590034555428768, 3.754624815108714 ], [ 4.961548805347524, 8.342895705139098, 9.166717004379771 ], [ 4.805420680556507, 8.563089401676564, 3.5917845749158324 ], [ 1.7052309564439827, 7.956500487588102, 5.637483427087325 ], [ 1.6356753568995448, 7.973373025260922, 0.3190097565397264 ], [ 1.7054153555992158, 7.518116795702791, 7.808948856711006 ], [ 1.7487580230591888, 7.878267852679404, 2.5576901900645184 ], [ 6.223557634685878, 6.244802255104779, 6.478590234782347 ], [ 3.738282589193011, 6.215182829970495, 6.289960042201699 ], [ 6.159992261879216, 6.14163678056028, 1.2607786782242916 ], [ 3.6965831716144053, 6.138287447928266, 1.3305612594446516 ], [ 1.6275840251838052, 5.231688919941263, 9.87711606213901 ], [ 1.7287842267982507, 5.185529185848738, 4.554953727516063 ], [ 4.866796619403421, 5.153331804266578, 8.31311496435376 ], [ 4.9331308907559555, 4.832534385719421, 3.107464198487057 ], [ 1.6249293257559554, 4.360136294280579, 7.504213721512943 ], [ 1.5585950544034204, 4.039338875733422, 2.2985629556462417 ], [ 5.0369857917982515, 4.007141494151261, 6.056724192483937 ], [ 4.935785590183805, 3.9609817600587367, 0.7345618578609905 ], [ 2.8517906968792164, 3.0510338994397204, 9.350899241775709 ], [ 0.3883816066144053, 3.0543832320717335, 9.281116660555348 ], [ 2.9153560696858776, 2.947868424895221, 4.133087685217653 ], [ 0.43008102419301125, 2.9774878500295046, 4.3217178777983 ], [ 5.056959588059188, 1.314402827320597, 8.053987729935482 ], [ 5.013616920599216, 1.6745538842972096, 2.802729063288994 ], [ 4.943876921899545, 1.219297654739078, 10.292668163460274 ], [ 5.013432521443983, 1.236170192411899, 4.974194492912675 ], [ 1.4972191155565073, 0.629581278323438, 7.019893345084167 ], [ 1.6533472403475242, 0.8497749748609025, 1.4449609156202274 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.05759939, 0, 0 ], [ 0, 0.01402369, 0.21227973 ], [ 0, 0.21227961, -0.19139365 ] ]
-328.72349
-356.98349
[ [ -0.00625627, -0.00050732, -0.00931909 ], [ -0.00573807, 0.00115067, 0.00214814 ], [ 0.00348387, -0.00126494, -0.00160615 ], [ -0.00307921, -0.00377259, -0.00165101 ], [ 0.00557072, -0.0015679, 0.00375611 ], [ 0.00557072, 0.0015679, -0.00375611 ], [ 0.00348387, 0.00126494, 0.00160615 ], [ -0.00307921, 0.00377259, 0.00165101 ], [ -0.00573807, -0.00115067, -0.00214814 ], [ -0.00625627, 0.00050732, 0.00931909 ], [ 0.00684127, -0.01009472, 0.00752869 ], [ -0.00351977, -0.00816495, 0.00348417 ], [ -0.00351977, 0.00816495, -0.00348417 ], [ 0.00684127, 0.01009472, -0.00752869 ], [ 0.00970453, 0.00503376, 0.0119851 ], [ 0.00134506, 0.00315558, 0.00682896 ], [ 0.00134506, -0.00315558, -0.00682896 ], [ 0.00970453, -0.00503376, -0.0119851 ], [ -0.00336779, -0.03301129, -0.01025347 ], [ -0.00116792, -0.01063859, 0.02489944 ], [ -0.00116792, 0.01063859, -0.02489944 ], [ -0.00336779, 0.03301129, 0.01025347 ], [ 0.00012694, -0.00724661, -0.00822608 ], [ -0.00273916, -0.02008424, -0.00583115 ], [ -0.00156836, 0.00845239, 0.00751639 ], [ -0.00038254, 0.00155278, -0.01044182 ], [ -0.0009676, 0.00304369, 0.00255562 ], [ 0.00287283, 0.00454501, -0.00289687 ], [ -0.00542484, 0.00977855, -0.00263632 ], [ -0.00570681, 0.00756027, -0.00687987 ], [ -0.00707678, -0.0175668, 0.00092218 ], [ 0.00334705, -0.00173913, 0.00129935 ], [ 0.00434977, 0.00164933, 0.00254589 ], [ 0.00498913, 0.00008862, 0.00072406 ], [ 0.00047538, 0.00177021, 0.00086338 ], [ 0.00388856, -0.000604, -0.01046424 ], [ 0.00388856, 0.000604, 0.01046424 ], [ 0.00047538, -0.00177021, -0.00086338 ], [ 0.00498913, -0.00008862, -0.00072406 ], [ 0.00434977, -0.00164933, -0.00254589 ], [ -0.00707678, 0.0175668, -0.00092218 ], [ 0.00334705, 0.00173913, -0.00129935 ], [ -0.00542484, -0.00977855, 0.00263632 ], [ -0.00570681, -0.00756027, 0.00687987 ], [ 0.00287283, -0.00454501, 0.00289687 ], [ -0.0009676, -0.00304369, -0.00255562 ], [ -0.00038254, -0.00155278, 0.01044182 ], [ -0.00156836, -0.00845239, -0.00751639 ], [ -0.00273916, 0.02008424, 0.00583115 ], [ 0.00012694, 0.00724661, 0.00822608 ] ]
pbe
true
4
agm005266099-pbe-58
58
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61646424, 0, 0 ], [ 0, 9.03492264, 0.08587569 ], [ 0, 0.15794978, 10.52696802 ] ]
agm005266099
[ [ 4.970514881811432, 8.465882096058412, 6.57647576012635 ], [ 5.051057034840309, 8.233011779601581, 1.2846121140631779 ], [ 6.57149047844466, 6.707473815024948, 9.297589058673607 ], [ 3.3259101876503596, 6.7297610659741345, 9.38799656744425 ], [ 3.4379856814360106, 6.731249882686223, 3.889973177289244 ], [ 0.1297535614360104, 2.461622537313776, 6.722870532710756 ], [ 3.26325835844466, 2.485398604975051, 1.3152546513263927 ], [ 0.0176780676503592, 2.463111354025865, 1.2248471425557512 ], [ 1.7428249148403097, 0.9598606403984196, 9.328231595936822 ], [ 1.6622827618114322, 0.7269903239415862, 4.03636794987365 ], [ 1.6280229084706392, 5.95207878854501, 6.358115462924419 ], [ 1.5916649081547, 5.943394362443759, 1.3554017302330201 ], [ 4.8998970281547, 3.249478057556239, 9.257441979766979 ], [ 4.936255028470639, 3.240793631454989, 4.2547282470755805 ], [ 4.960200806530908, 5.380651255637636, 6.782138638249877 ], [ 4.9428111505567704, 5.238241594478238, 1.58798562709426 ], [ 1.6345790305567702, 3.9546308255217615, 9.024858082905741 ], [ 1.651968686530908, 3.812221164362364, 3.8307050717501236 ], [ 1.636830745666927, 8.432660732291657, 6.858606053621938 ], [ 1.6840967812582153, 8.586906867799025, 1.4783903724494745 ], [ 4.992328901258215, 0.6059655522009756, 9.134453337550527 ], [ 4.9450628656669275, 0.7602116877083418, 3.7542376563780615 ], [ 4.9613803897756155, 8.342968713316822, 9.167034523236843 ], [ 4.80509851195718, 8.56276965159637, 3.5909580969941914 ], [ 1.7051186776061855, 7.956434550693274, 5.639198117080089 ], [ 1.635885583750243, 7.9726344502767175, 0.320283800989386 ], [ 1.7055609882406295, 7.517192917020995, 7.809944793828894 ], [ 1.7486614964403409, 7.87750166893379, 2.5591019574840237 ], [ 6.223795084138732, 6.245700934736455, 6.479483261851069 ], [ 3.738390162245107, 6.216511980860287, 6.290847650793647 ], [ 6.159840406959535, 6.140560852627286, 1.2612693045002406 ], [ 3.6963359817003094, 6.137276276640198, 1.3313597969563258 ], [ 1.6275093385163304, 5.232349187263261, 9.877658069010733 ], [ 1.7292612293129521, 5.185522647522952, 4.555718785760212 ], [ 4.867360565254501, 5.154170802115048, 8.31342943211821 ], [ 4.933799393932605, 4.832444376120184, 3.1078591392178883 ], [ 1.6255672739326057, 4.360428043879816, 7.504984570782112 ], [ 1.5591284452545, 4.038701617884953, 2.29941427788179 ], [ 5.037493349312952, 4.007349772477046, 6.057124924239789 ], [ 4.935741458516331, 3.9605232327367386, 0.7351856409892665 ], [ 2.851608286959535, 3.0523115673727137, 9.35157440549976 ], [ 0.3881038617003096, 3.0555961433598022, 9.281483913043676 ], [ 2.915562964138733, 2.9471714852635444, 4.133360448148931 ], [ 0.43015804224510723, 2.9763604391397127, 4.321996059206353 ], [ 5.056893616440341, 1.3153707510662103, 8.053741752515977 ], [ 5.0137931082406295, 1.6756795029790046, 2.8028989161711064 ], [ 4.944117703750243, 1.220237969723283, 10.292559909010615 ], [ 5.0133507976061855, 1.2364378693067266, 4.973645592919912 ], [ 1.4968663919571792, 0.6301027684036308, 7.021885613005808 ], [ 1.6531482697756152, 0.8499037066831788, 1.4458091867631566 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.00756307, 0, 0 ], [ 0, -0.25787672, -0.11894603 ], [ 0, -0.11894614, -0.01031332 ] ]
-328.723541
-356.983541
[ [ -0.0059557, 0.00016967, -0.00858807 ], [ -0.00559007, 0.00238803, 0.00281945 ], [ 0.00333895, -0.00234786, 0.00083412 ], [ -0.00438393, -0.00687627, -0.00018522 ], [ 0.00592091, -0.00178221, 0.00489358 ], [ 0.00592091, 0.00178221, -0.00489358 ], [ 0.00333895, 0.00234786, -0.00083412 ], [ -0.00438393, 0.00687627, 0.00018522 ], [ -0.00559007, -0.00238803, -0.00281945 ], [ -0.0059557, -0.00016967, 0.00858807 ], [ 0.01333494, -0.02062831, 0.00006694 ], [ -0.00338175, -0.01548982, -0.00467262 ], [ -0.00338175, 0.01548982, 0.00467262 ], [ 0.01333494, 0.02062831, -0.00006694 ], [ -0.01436465, -0.00527935, 0.00384171 ], [ -0.000038, 0.00255855, -0.00805273 ], [ -0.000038, -0.00255855, 0.00805273 ], [ -0.01436465, 0.00527935, -0.00384171 ], [ -0.00960376, 0.03894107, 0.01029414 ], [ 0.00332906, 0.01839574, -0.01330295 ], [ 0.00332906, -0.01839574, 0.01330295 ], [ -0.00960376, -0.03894107, -0.01029414 ], [ -0.00079749, 0.01522311, -0.01103029 ], [ 0.0036736, 0.03597876, 0.00929 ], [ -0.00247336, 0.01036823, -0.00838488 ], [ -0.00237407, 0.00748661, 0.00798877 ], [ -0.00159949, -0.00298113, 0.01395876 ], [ 0.0008537, -0.005016, 0.01404508 ], [ 0.0015141, 0.01193097, -0.00895351 ], [ 0.00963322, -0.00536551, -0.00606459 ], [ 0.00022503, -0.00771471, -0.00117022 ], [ 0.00187607, 0.00281075, 0.00197715 ], [ 0.0032389, 0.00819557, 0.00656156 ], [ 0.00315914, -0.01821105, -0.00311982 ], [ -0.00036417, -0.00257344, 0.00562252 ], [ 0.00082882, -0.0068607, 0.00679572 ], [ 0.00082882, 0.0068607, -0.00679572 ], [ -0.00036417, 0.00257344, -0.00562252 ], [ 0.00315914, 0.01821105, 0.00311982 ], [ 0.0032389, -0.00819557, -0.00656156 ], [ 0.00022503, 0.00771471, 0.00117022 ], [ 0.00187607, -0.00281075, -0.00197715 ], [ 0.0015141, -0.01193097, 0.00895351 ], [ 0.00963322, 0.00536551, 0.00606459 ], [ 0.0008537, 0.005016, -0.01404508 ], [ -0.00159949, 0.00298113, -0.01395876 ], [ -0.00237407, -0.00748661, -0.00798877 ], [ -0.00247336, -0.01036823, 0.00838488 ], [ 0.0036736, -0.03597876, -0.00929 ], [ -0.00079749, -0.01522311, 0.01103029 ] ]
pbe
true
4
agm005266099-pbe-59
59
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.63679011, 0, 0 ], [ 0, 8.99853581, 0.01738278 ], [ 0, 0.0785528, 10.47556936 ] ]
agm005266099
[ [ 4.979903711920005, 8.37258954750429, 6.447972033352869 ], [ 5.035432540148155, 8.207630013022081, 1.307570640431956 ], [ 6.6036604483931, 6.677066426852733, 9.218748325350312 ], [ 3.339176769503542, 6.684387268948605, 9.242665589452558 ], [ 3.3929341057155304, 6.677663513623941, 3.868862565697441 ], [ 0.0745390507155309, 2.39942509637606, 6.624089574302559 ], [ 3.2852653933930998, 2.4000221831472675, 1.2742038146496875 ], [ 0.0207817145035419, 2.3927013410513953, 1.2502865505474394 ], [ 1.7170374851481554, 0.8694585969779175, 9.185381499568043 ], [ 1.6615086569200053, 0.7044990624957094, 4.044980106647132 ], [ 1.607450541380231, 5.874946043312362, 6.302674308906591 ], [ 1.6098389230371168, 5.8947391601017465, 1.2610089602830774 ], [ 4.928233978037117, 3.1823494498982536, 9.231943179716922 ], [ 4.925845596380231, 3.202142566687638, 4.190277831093409 ], [ 4.971032911891078, 5.308424839800142, 6.761152957740831 ], [ 4.9670666333855396, 5.208422614309653, 1.5618048033339667 ], [ 1.64867157838554, 3.868665995690347, 8.931147336666033 ], [ 1.652637856891078, 3.7686637701998578, 3.7317991822591696 ], [ 1.653972382646397, 8.39588931766772, 6.684746710119659 ], [ 1.6920527578358515, 8.527020890212496, 1.4126232374537218 ], [ 5.010447812835852, 0.5500677197875032, 9.080328902546277 ], [ 4.972367437646397, 0.6811992923322792, 3.8082054298803403 ], [ 4.973978186606094, 8.256649469054679, 9.005373237158905 ], [ 4.862006776887449, 8.427018360903167, 3.686635367198833 ], [ 1.7400710625360203, 7.82559651623515, 5.508571474804448 ], [ 1.643124615579503, 7.941056289421374, 0.23966447932279478 ], [ 1.6755694268149526, 7.566812956226124, 7.710087950630633 ], [ 1.7713732176182309, 7.789738342762391, 2.471012507406698 ], [ 6.227517714192805, 6.18740495047271, 6.454352483780625 ], [ 3.7341125040509158, 6.146397075877668, 6.315070889970601 ], [ 6.192619281653689, 6.090261348987755, 1.2241657175820937 ], [ 3.7260082532796943, 6.094136582213134, 1.2545110604631182 ], [ 1.6524357002643275, 5.187408120700619, 9.723025055753029 ], [ 1.7254245959138659, 5.118541350936055, 4.499842619188922 ], [ 4.908777829622245, 5.068470915201289, 8.289999943328807 ], [ 4.927491918534917, 4.8283191355087025, 3.092485254361927 ], [ 1.6090968635349177, 4.248769474491297, 7.400466885638073 ], [ 1.5903827746222452, 4.008617694798711, 2.2029521966711942 ], [ 5.043819650913865, 3.958547259063945, 5.993109520811078 ], [ 4.970830755264328, 3.889680489299381, 0.7699270842469708 ], [ 2.8742242266536895, 2.986827261012245, 9.268786422417906 ], [ 0.40761319827969417, 2.9829520277868653, 9.238441079536882 ], [ 2.9091226591928057, 2.8896836595272894, 4.0385996562193744 ], [ 0.41571744905091634, 2.930691534122331, 4.177881250029399 ], [ 5.089768272618231, 1.2873502672376091, 8.021939632593302 ], [ 4.9939644818149524, 1.510275653773877, 2.782864189369367 ], [ 4.961519670579503, 1.1360323205786258, 10.253287660677206 ], [ 5.05846611753602, 1.2514920937648508, 4.984380665195552 ], [ 1.5436117218874488, 0.6500702490968331, 6.806316772801166 ], [ 1.6555831316060938, 0.820439140945322, 1.4875789028410957 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -1.26829145, 0, 0 ], [ 0, 4.31220702, 0.35700465 ], [ 0, 0.35700441, 1.64588459 ] ]
-328.639085
-356.899085
[ [ 0.00261105, -0.01005269, 0.01999975 ], [ 0.01766741, 0.00630325, -0.01605652 ], [ 0.01415399, -0.06724033, -0.00208537 ], [ -0.02527506, -0.05052588, 0.03544525 ], [ 0.03396191, -0.02962627, -0.0252262 ], [ 0.03396191, 0.02962627, 0.0252262 ], [ 0.01415399, 0.06724033, 0.00208537 ], [ -0.02527506, 0.05052588, -0.03544525 ], [ 0.01766741, -0.00630325, 0.01605652 ], [ 0.00261105, 0.01005269, -0.01999975 ], [ 0.03123578, -0.01986053, 0.06473878 ], [ 0.02814506, 0.01196475, 0.02788604 ], [ 0.02814506, -0.01196475, -0.02788604 ], [ 0.03123578, 0.01986053, -0.06473878 ], [ -0.02181725, 0.11851993, -0.06171945 ], [ -0.07352306, -0.18859085, -0.01509347 ], [ -0.07352306, 0.18859085, 0.01509347 ], [ -0.02181725, -0.11851993, 0.06171945 ], [ -0.00675259, -0.09466582, 0.11790006 ], [ 0.04042495, -0.00871281, -0.11285512 ], [ 0.04042495, 0.00871281, 0.11285512 ], [ -0.00675259, 0.09466582, -0.11790006 ], [ -0.01938484, -0.03894333, 0.04258565 ], [ -0.02322178, -0.07336109, -0.01021431 ], [ -0.03562714, 0.0065538, -0.06024621 ], [ -0.02495864, 0.07806867, -0.02548028 ], [ 0.0205952, -0.12874109, -0.05305985 ], [ 0.00957141, -0.00232706, 0.160867 ], [ 0.08893777, -0.03390364, -0.0401719 ], [ -0.06635062, -0.01012467, -0.06682345 ], [ -0.0373622, 0.09970292, 0.01323221 ], [ 0.03687382, 0.06517154, 0.0124512 ], [ -0.00191609, -0.0237277, 0.09734032 ], [ 0.00220164, -0.02833216, -0.0901005 ], [ -0.00156753, -0.05764056, -0.06956695 ], [ 0.0113768, 0.0187205, 0.01369655 ], [ 0.0113768, -0.0187205, -0.01369655 ], [ -0.00156753, 0.05764056, 0.06956695 ], [ 0.00220164, 0.02833216, 0.0901005 ], [ -0.00191609, 0.0237277, -0.09734032 ], [ -0.0373622, -0.09970292, -0.01323221 ], [ 0.03687382, -0.06517154, -0.0124512 ], [ 0.08893777, 0.03390364, 0.0401719 ], [ -0.06635062, 0.01012467, 0.06682345 ], [ 0.00957141, 0.00232706, -0.160867 ], [ 0.0205952, 0.12874109, 0.05305985 ], [ -0.02495864, -0.07806867, 0.02548028 ], [ -0.03562714, -0.0065538, 0.06024621 ], [ -0.02322178, 0.07336109, 0.01021431 ], [ -0.01938484, 0.03894333, -0.04258565 ] ]
pbe
true
4
agm005266099-pbe-6
6
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61644101, 0, 0 ], [ 0, 9.03517001, 0.08559254 ], [ 0, 0.15762572, 10.52680804 ] ]
agm005266099
[ [ 4.970785245822578, 8.465951261384456, 6.576381854487302 ], [ 5.051214702740138, 8.23348978946718, 1.2848353451057755 ], [ 6.5714314129056834, 6.707243663423999, 9.297390376119928 ], [ 3.3258343311059515, 6.72946242660433, 9.387652717236373 ], [ 3.4377443511982206, 6.731386554603714, 3.88982138088987 ], [ 0.1295238461982206, 2.461409175396286, 6.722579199110132 ], [ 3.263210907905683, 2.485552066576001, 1.3150102038800724 ], [ 0.0176138261059513, 2.4633333033956695, 1.2247478627636277 ], [ 1.742994197740138, 0.9593059405328179, 9.327565234894225 ], [ 1.6625647408225779, 0.7268444686155442, 4.0360187255127 ], [ 1.6280803795937386, 5.951941560017263, 6.357699248963648 ], [ 1.5917545305029965, 5.943418949456575, 1.3547949225484233 ], [ 4.8999750355029965, 3.2493767805434244, 9.257605657451577 ], [ 4.936300884593739, 3.240854169982737, 4.254701331036353 ], [ 4.95996928353912, 5.380354207296952, 6.781965588184499 ], [ 4.942841501189764, 5.238508322305338, 1.5877093858311497 ], [ 1.6346209961897642, 3.954287407694661, 9.02469119416885 ], [ 1.651748778539121, 3.812441522703049, 3.830434991815501 ], [ 1.6368752838062812, 8.433043248880974, 6.858015715675005 ], [ 1.6842112877241244, 8.587302626102575, 1.4776345639280744 ], [ 4.992431792724124, 0.6054931038974245, 9.134766016071927 ], [ 4.945095788806281, 0.7597524811190258, 3.7543848643249955 ], [ 4.961444419062301, 8.342940939063906, 9.166913859041328 ], [ 4.805220983798786, 8.5628911757743, 3.5912721692522873 ], [ 1.7051613880449579, 7.95645956140594, 5.638546352598755 ], [ 1.6358056699526047, 7.972915187323221, 0.319799553467444 ], [ 1.7055056414707082, 7.517544057681067, 7.809566263581735 ], [ 1.7486981653704488, 7.877792971943153, 2.558565333476047 ], [ 6.223704818776004, 6.245359321162099, 6.4791437977718225 ], [ 3.7383493140987807, 6.216006758084246, 6.290510277802535 ], [ 6.159898111265507, 6.140969865301071, 1.26108283290652 ], [ 3.6964299257781845, 6.137660674430725, 1.3310561948990867 ], [ 1.6275377652665086, 5.232098197385218, 9.877452072949264 ], [ 1.7290798884605183, 5.185525086539886, 4.555427914613881 ], [ 4.867146173979269, 5.153851911548689, 8.313309929051641 ], [ 4.933545335406304, 4.832478598383873, 3.1077089859892766 ], [ 1.6253248304063042, 4.360317131616126, 7.504691594010723 ], [ 1.5589256689792692, 4.038943818451311, 2.299090650948359 ], [ 5.0373003934605185, 4.007270643460114, 6.05697266538612 ], [ 4.935758270266509, 3.9606975326147813, 0.7349485070507369 ], [ 2.851677606265507, 3.0518258646989294, 9.35131774709348 ], [ 0.3882094207781845, 3.0551350555692744, 9.281344385100914 ], [ 2.9154843137760036, 2.9474364088379006, 4.133256782228178 ], [ 0.43012880909878093, 2.9767889719157536, 4.321890302197466 ], [ 5.0569186703704485, 1.3150027580568462, 8.053835246523953 ], [ 5.013726146470709, 1.6752516723189326, 2.8028343164182656 ], [ 4.944026174952604, 1.2198805426767785, 10.292601026532555 ], [ 5.013381893044959, 1.2363361685940593, 4.973854227401246 ], [ 1.4970004787987865, 0.6299045542256995, 7.021128410747714 ], [ 1.6532239140623004, 0.8498547909360925, 1.445486720958673 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.0268768, 0, 0 ], [ 0, -0.15194311, 0.00621577 ], [ 0, 0.00621579, -0.07812356 ] ]
-328.723571
-356.983571
[ [ -0.00581483, -0.00002239, -0.00865536 ], [ -0.00551104, 0.00219606, 0.00296721 ], [ 0.00331475, -0.00204334, 0.0000956 ], [ -0.00396801, -0.00588125, -0.00068324 ], [ 0.00554791, -0.00163989, 0.00461704 ], [ 0.00554791, 0.00163989, -0.00461704 ], [ 0.00331475, 0.00204334, -0.0000956 ], [ -0.00396801, 0.00588125, 0.00068324 ], [ -0.00551104, -0.00219606, -0.00296721 ], [ -0.00581483, 0.00002239, 0.00865536 ], [ 0.01098961, -0.016873, 0.00257421 ], [ -0.00315867, -0.01317877, -0.00399897 ], [ -0.00315867, 0.01317877, 0.00399897 ], [ 0.01098961, 0.016873, -0.00257421 ], [ -0.00522399, -0.00137139, 0.00690366 ], [ 0.00048602, 0.00271686, -0.00238624 ], [ 0.00048602, -0.00271686, 0.00238624 ], [ -0.00522399, 0.00137139, -0.00690366 ], [ -0.00729584, 0.01139705, 0.00257506 ], [ 0.00148566, 0.00717211, 0.00149264 ], [ 0.00148566, -0.00717211, -0.00149264 ], [ -0.00729584, -0.01139705, -0.00257506 ], [ -0.00051001, 0.00663448, -0.01021555 ], [ 0.00114822, 0.01459248, 0.00331522 ], [ -0.00218488, 0.0097111, -0.00209471 ], [ -0.00160804, 0.00501659, 0.00121539 ], [ -0.0013817, -0.00091667, 0.00965003 ], [ 0.00155659, -0.00151507, 0.00773378 ], [ -0.00108616, 0.01122977, -0.00659179 ], [ 0.00376843, -0.00021617, -0.00641694 ], [ -0.00259394, -0.01162309, -0.00043926 ], [ 0.00232965, 0.00093375, 0.0017338 ], [ 0.00360444, 0.00565535, 0.00499077 ], [ 0.00393873, -0.01124879, -0.00156884 ], [ 0.00004949, -0.00079811, 0.0037063 ], [ 0.0021176, -0.00446284, 0.00024352 ], [ 0.0021176, 0.00446284, -0.00024352 ], [ 0.00004949, 0.00079811, -0.0037063 ], [ 0.00393873, 0.01124879, 0.00156884 ], [ 0.00360444, -0.00565535, -0.00499077 ], [ -0.00259394, 0.01162309, 0.00043926 ], [ 0.00232965, -0.00093375, -0.0017338 ], [ -0.00108616, -0.01122977, 0.00659179 ], [ 0.00376843, 0.00021617, 0.00641694 ], [ 0.00155659, 0.00151507, -0.00773378 ], [ -0.0013817, 0.00091667, -0.00965003 ], [ -0.00160804, -0.00501659, -0.00121539 ], [ -0.00218488, -0.0097111, 0.00209471 ], [ 0.00114822, -0.01459248, -0.00331522 ], [ -0.00051001, -0.00663448, 0.01021555 ] ]
pbe
true
4
agm005266099-pbe-60
60
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6164277, 0, 0 ], [ 0, 9.03460917, 0.08590722 ], [ 0, 0.15798261, 10.52680313 ] ]
agm005266099
[ [ 4.970306935562454, 8.465608429278277, 6.576146347420458 ], [ 5.0508652510238035, 8.232769311044853, 1.2846663536314742 ], [ 6.5715476107752995, 6.7072279701409485, 9.29745909413088 ], [ 3.3257878097782467, 6.729414616068536, 9.387854522047485 ], [ 3.4381356122598477, 6.730980093452138, 3.89005446285228 ], [ 0.129921762259848, 2.4616116865478617, 6.722655887147719 ], [ 3.263333760775299, 2.4853638098590514, 1.3152512558691198 ], [ 0.017573959778247, 2.463177163931463, 1.224855827952514 ], [ 1.7426514010238041, 0.9598224689551469, 9.328043996368526 ], [ 1.662093085562454, 0.7269833507217227, 4.036564002579542 ], [ 1.6283103335333011, 5.951440693917507, 6.358117802936244 ], [ 1.591562561758947, 5.942839201320578, 1.3553220677018207 ], [ 4.899776411758947, 3.2497525786794212, 9.257388282298178 ], [ 4.936524183533301, 3.2411510860824926, 4.254592547063756 ], [ 4.960046113321018, 5.380468769128689, 6.782233721738662 ], [ 4.942793645764713, 5.2381272595649975, 1.587920954834121 ], [ 1.634579795764713, 3.9544645204350024, 9.024789395165879 ], [ 1.651832263321017, 3.8121230108713116, 3.830476628261337 ], [ 1.636618184810529, 8.432678146623779, 6.858616168012867 ], [ 1.6841193057043082, 8.58679546088265, 1.4784736812959027 ], [ 4.992333155704308, 0.6057963191173493, 9.134236668704096 ], [ 4.9448320348105295, 0.7599136333762218, 3.754094181987132 ], [ 4.961333008508667, 8.342892014372119, 9.166620743970674 ], [ 4.8050931479508066, 8.562885270316308, 3.5909768246997436 ], [ 1.7050458093981449, 7.956446172333328, 5.6391047699232555 ], [ 1.635837975656145, 7.972490916461271, 0.3203580855027493 ], [ 1.705517362200324, 7.516906638660412, 7.810115909096354 ], [ 1.748691273214026, 7.877184670514476, 2.559320929770762 ], [ 6.223736033413023, 6.245838190713197, 6.479227306230528 ], [ 3.7384747840245627, 6.216348555784589, 6.290599375236617 ], [ 6.159729505814547, 6.140013314802348, 1.2612579735799345 ], [ 3.696371477176998, 6.137074751513451, 1.331415474855359 ], [ 1.627596553313025, 5.232364795810085, 9.877650952808732 ], [ 1.729372495287012, 5.185050885004911, 4.55562764792005 ], [ 4.867349564258355, 5.154015178141453, 8.313406916776712 ], [ 4.93384764003582, 4.832165775770115, 3.1078311352994312 ], [ 1.62563379003582, 4.360426004229885, 7.504879214700568 ], [ 1.559135714258355, 4.038576601858546, 2.2993034332232885 ], [ 5.0375863452870115, 4.007540894995089, 6.057082702079949 ], [ 4.935810403313026, 3.960226984189916, 0.7350593971912669 ], [ 2.851515655814547, 3.0525784651976506, 9.351452376420065 ], [ 0.38815762717699803, 3.0555170284865487, 9.28129487514464 ], [ 2.915522183413023, 2.946753589286802, 4.133483043769471 ], [ 0.430260934024563, 2.976243224215411, 4.322110974763382 ], [ 5.056905123214026, 1.3154071094855238, 8.053389420229236 ], [ 5.013731212200324, 1.6756851413395868, 2.8025944409036447 ], [ 4.944051825656145, 1.2201008635387285, 10.29235226449725 ], [ 5.0132596593981456, 1.2361456076666721, 4.973605580076744 ], [ 1.496879297950806, 0.6297065096836919, 7.021733525300256 ], [ 1.653119158508667, 0.8496997656278804, 1.446089606029326 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.03956664, 0, 0 ], [ 0, 0.11424278, -0.04489234 ], [ 0, -0.04489215, -0.03128317 ] ]
-328.723669
-356.983669
[ [ -0.0059261, 0.00002024, -0.008373 ], [ -0.00545793, 0.00253445, 0.0025121 ], [ 0.00333326, -0.00129836, -0.00016472 ], [ -0.00406163, -0.00532661, -0.00049751 ], [ 0.00532174, -0.00121, 0.00480576 ], [ 0.00532174, 0.00121, -0.00480576 ], [ 0.00333326, 0.00129836, 0.00016472 ], [ -0.00406163, 0.00532661, 0.00049751 ], [ -0.00545793, -0.00253445, -0.0025121 ], [ -0.0059261, -0.00002024, 0.008373 ], [ 0.00936856, -0.00830825, -0.00062595 ], [ -0.00237391, -0.01066387, -0.00443489 ], [ -0.00237391, 0.01066387, 0.00443489 ], [ 0.00936856, 0.00830825, 0.00062595 ], [ -0.00034603, 0.00823578, -0.00435529 ], [ -0.00459093, -0.0112476, -0.00811571 ], [ -0.00459093, 0.0112476, 0.00811571 ], [ -0.00034603, -0.00823578, 0.00435529 ], [ -0.00157929, -0.00628131, 0.00452102 ], [ 0.00298787, -0.00175776, -0.00524974 ], [ 0.00298787, 0.00175776, 0.00524974 ], [ -0.00157929, 0.00628131, -0.00452102 ], [ -0.00084583, -0.00226374, -0.00966234 ], [ -0.00224499, -0.00513995, -0.0006301 ], [ -0.00243793, 0.00528902, -0.00382926 ], [ -0.00217762, 0.00639737, 0.00835827 ], [ -0.00208954, 0.00086307, 0.00487245 ], [ 0.00077214, -0.00332058, 0.00601444 ], [ -0.00430255, 0.00495083, -0.00449073 ], [ 0.00535125, -0.00515643, -0.00407231 ], [ 0.00812782, 0.00042115, -0.00309345 ], [ -0.00031849, 0.00358902, 0.00154494 ], [ 0.00163833, 0.00166783, 0.00216452 ], [ 0.00300504, -0.0094725, -0.00091867 ], [ -0.00161247, -0.00121276, 0.00882427 ], [ 0.00045922, -0.00259282, 0.00268634 ], [ 0.00045922, 0.00259282, -0.00268634 ], [ -0.00161247, 0.00121276, -0.00882427 ], [ 0.00300504, 0.0094725, 0.00091867 ], [ 0.00163833, -0.00166783, -0.00216452 ], [ 0.00812782, -0.00042115, 0.00309345 ], [ -0.00031849, -0.00358902, -0.00154494 ], [ -0.00430255, -0.00495083, 0.00449073 ], [ 0.00535125, 0.00515643, 0.00407231 ], [ 0.00077214, 0.00332058, -0.00601444 ], [ -0.00208954, -0.00086307, -0.00487245 ], [ -0.00217762, -0.00639737, -0.00835827 ], [ -0.00243793, -0.00528902, 0.00382926 ], [ -0.00224499, 0.00513995, 0.0006301 ], [ -0.00084583, 0.00226374, 0.00966234 ] ]
pbe
true
4
agm005266099-pbe-61
61
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61641675, 0, 0 ], [ 0, 9.03414824, 0.08616584 ], [ 0, 0.15827593, 10.52679909 ] ]
agm005266099
[ [ 4.969913832883237, 8.465326512241777, 6.575952777985516 ], [ 5.050578076183365, 8.232177144071642, 1.2845274198628012 ], [ 6.571643127031913, 6.707215001677766, 9.297515474149423 ], [ 3.3257496205950976, 6.72937519766733, 9.388020344948607 ], [ 3.438457170215475, 6.73064601049172, 3.8902460189419177 ], [ 0.130248795215475, 2.461778159508281, 6.722718911058084 ], [ 3.2634347520319125, 2.4852091683222346, 1.315449455850577 ], [ 0.0175412455950975, 2.463048972332671, 1.2249445850513947 ], [ 1.742369701183365, 0.9602470259283598, 9.3284375101372 ], [ 1.6617054578832373, 0.7270976577582228, 4.037012152014484 ], [ 1.628499316319175, 5.951029147272876, 6.35846174523009 ], [ 1.591404772795305, 5.942362639853228, 1.3557553040367452 ], [ 4.899613147795305, 3.2500615301467723, 9.257209625963256 ], [ 4.936707691319175, 3.2413950227271244, 4.254503184769911 ], [ 4.9601092957222495, 5.3805629588172215, 6.782454041153518 ], [ 4.942754236094498, 5.23781402227064, 1.5880948914144746 ], [ 1.6345458610944974, 3.954610147729361, 9.024870038585526 ], [ 1.65190092072225, 3.811861211182778, 3.8305108888464825 ], [ 1.63640686063377, 8.432378145181724, 6.859109619336041 ], [ 1.6840436717862524, 8.586378591227957, 1.4791632814443967 ], [ 4.992252046786253, 0.6060455787720427, 9.133801648555604 ], [ 4.94461523563377, 0.760046024818275, 3.75385531066396 ], [ 4.96124149695651, 8.342851717888186, 9.166379831506696 ], [ 4.804988066660175, 8.562880338678262, 3.5907340846336577 ], [ 1.7049508870745773, 7.956435057267967, 5.639563593003742 ], [ 1.6358645129527725, 7.972142254085233, 0.32081719918131063 ], [ 1.705526978481, 7.5163827276705675, 7.81056762786222 ], [ 1.7486856664487476, 7.876684758497445, 2.559941902333856 ], [ 6.223761660449535, 6.246231741589023, 6.479295818826378 ], [ 3.7385779663238097, 6.216629453115482, 6.290672579947291 ], [ 6.159590886987975, 6.139227209558787, 1.261402025162946 ], [ 3.69632341170495, 6.136593153548348, 1.331710780789132 ], [ 1.6276449384242475, 5.232583910338444, 9.877814476211475 ], [ 1.7296129188685276, 5.184661220316905, 4.555791664497939 ], [ 4.867516711648553, 5.154149280654171, 8.313486739571735 ], [ 4.934096125463783, 4.831908742361702, 3.1079315081566095 ], [ 1.6258877504637825, 4.360515427638298, 7.5050334218433905 ], [ 1.5593083366485525, 4.03827488934583, 2.2994781904282644 ], [ 5.037821293868527, 4.007762949683095, 6.057173265502063 ], [ 4.935853313424247, 3.959840259661557, 0.7351504537885258 ], [ 2.8513825119879748, 3.0531969604412126, 9.351562904837055 ], [ 0.38811503670495, 3.055831016451652, 9.281254149210868 ], [ 2.9155532854495347, 2.9461924284109777, 4.133669111173623 ], [ 0.43036959132381003, 2.975794716884519, 4.32229235005271 ], [ 5.056894041448747, 1.315739411502556, 8.053023027666145 ], [ 5.013735353481, 1.6760414423294332, 2.8023973021377806 ], [ 4.944072887952773, 1.2202819159147684, 10.292147730818689 ], [ 5.013159262074578, 1.2359891127320333, 4.973401336996259 ], [ 1.496779691660175, 0.6295438313217386, 7.022230845366344 ], [ 1.65303312195651, 0.8495724521118144, 1.4465850984933057 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.09098511, 0, 0 ], [ 0, 0.33067491, -0.08798059 ], [ 0, -0.08798076, 0.00269829 ] ]
-328.723695
-356.983695
[ [ -0.00591598, 0.00009627, -0.00809168 ], [ -0.00536727, 0.00298785, 0.00238406 ], [ 0.00332436, -0.00075421, -0.00026411 ], [ -0.00420051, -0.0050044, -0.00031101 ], [ 0.00503525, -0.00081755, 0.00508569 ], [ 0.00503525, 0.00081755, -0.00508569 ], [ 0.00332436, 0.00075421, 0.00026411 ], [ -0.00420051, 0.0050044, 0.00031101 ], [ -0.00536727, -0.00298785, -0.00238406 ], [ -0.00591598, -0.00009627, 0.00809168 ], [ 0.00803825, -0.00132867, -0.00369707 ], [ -0.00139338, -0.00836594, -0.00633222 ], [ -0.00139338, 0.00836594, 0.00633222 ], [ 0.00803825, 0.00132867, 0.00369707 ], [ 0.00366139, 0.01612192, -0.0136244 ], [ -0.00878557, -0.02274085, -0.01289891 ], [ -0.00878557, 0.02274085, 0.01289891 ], [ 0.00366139, -0.01612192, 0.0136244 ], [ 0.00299683, -0.0208873, 0.00616301 ], [ 0.00412416, -0.00917922, -0.01057625 ], [ 0.00412416, 0.00917922, 0.01057625 ], [ 0.00299683, 0.0208873, -0.00616301 ], [ -0.00118216, -0.00955421, -0.00949398 ], [ -0.00510564, -0.02133737, -0.00404094 ], [ -0.00268194, 0.00177054, -0.00508415 ], [ -0.00264031, 0.00745412, 0.01440864 ], [ -0.00268508, 0.00211483, 0.00097995 ], [ 0.0001025, -0.00487792, 0.00481029 ], [ -0.00693361, -0.00001574, -0.00281647 ], [ 0.00662752, -0.00894558, -0.0021866 ], [ 0.01681207, 0.01002972, -0.00534119 ], [ -0.00248166, 0.00560993, 0.00136671 ], [ -0.00000295, -0.00157034, -0.00015335 ], [ 0.00231289, -0.00806637, -0.00034686 ], [ -0.0028734, -0.00142136, 0.01294396 ], [ -0.00078576, -0.00109238, 0.00468507 ], [ -0.00078576, 0.00109238, -0.00468507 ], [ -0.0028734, 0.00142136, -0.01294396 ], [ 0.00231289, 0.00806637, 0.00034686 ], [ -0.00000295, 0.00157034, 0.00015335 ], [ 0.01681207, -0.01002972, 0.00534119 ], [ -0.00248166, -0.00560993, -0.00136671 ], [ -0.00693361, 0.00001574, 0.00281647 ], [ 0.00662752, 0.00894558, 0.0021866 ], [ 0.0001025, 0.00487792, -0.00481029 ], [ -0.00268508, -0.00211483, -0.00097995 ], [ -0.00264031, -0.00745412, -0.01440864 ], [ -0.00268194, -0.00177054, 0.00508415 ], [ -0.00510564, 0.02133737, 0.00404094 ], [ -0.00118216, 0.00955421, 0.00949398 ] ]
pbe
true
4
agm005266099-pbe-62
62
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61644776, 0, 0 ], [ 0, 9.03403519, 0.0862849 ], [ 0, 0.15841269, 10.52679737 ] ]
agm005266099
[ [ 4.969637202432115, 8.46528344577207, 6.575714546470143 ], [ 5.050375729513068, 8.231978692764322, 1.2844100122651863 ], [ 6.57177046115851, 6.7072892450328885, 9.297514464618187 ], [ 3.3257098281401274, 6.7293977673878835, 9.388090559236126 ], [ 3.4387284158946576, 6.730539962544404, 3.8903756961495044 ], [ 0.1305045358946576, 2.4619079174555973, 6.7227065738504965 ], [ 3.26354658115851, 2.485158634967112, 1.3155678053818136 ], [ 0.017485948140127997, 2.4630501126121174, 1.2249917107638748 ], [ 1.742151849513067, 0.9604691872356779, 9.328672257734816 ], [ 1.6614133224321153, 0.7271644342279318, 4.037367723529857 ], [ 1.6286974363445863, 5.950837989206261, 6.358625135761349 ], [ 1.591299354835216, 5.942099938297942, 1.3559551734434656 ], [ 4.899523234835216, 3.2503479417020587, 9.257127096556534 ], [ 4.936921316344586, 3.2416098907937396, 4.254457134238652 ], [ 4.960208830538592, 5.380829822179472, 6.782459604731794 ], [ 4.942686094948919, 5.23752616957223, 1.5880756867822505 ], [ 1.6344622149489192, 3.9549217104277714, 9.025006583217749 ], [ 1.6519849505385928, 3.8116180578205294, 3.8306226652682063 ], [ 1.6363020505775425, 8.43215146441042, 6.8594368968432144 ], [ 1.6840371407513162, 8.586203149847016, 1.4794820368463837 ], [ 4.992261020751315, 0.6062447301529844, 9.133600233153619 ], [ 4.944525930577542, 0.7602964155895813, 3.7536453731567874 ], [ 4.961200636057817, 8.342872035908261, 9.166100369721685 ], [ 4.8049057161105, 8.562864388924021, 3.5904951813055375 ], [ 1.7048768339320328, 7.956577463086259, 5.639779827276712 ], [ 1.6358700627032918, 7.972139353637152, 0.3211898848745609 ], [ 1.7055214744372897, 7.516170538277672, 7.810830925770546 ], [ 1.748692869768603, 7.8764687193495915, 2.560344082297483 ], [ 6.223758409549075, 6.246584313046868, 6.479284288787617 ], [ 3.738720671583206, 6.2168365120358855, 6.29066935727709 ], [ 6.15967136421676, 6.138914810031912, 1.2614191555502616 ], [ 3.696293229638027, 6.136444171854055, 1.3318811772794448 ], [ 1.627685979975515, 5.232769395433377, 9.877892935327282 ], [ 1.72979914003858, 5.1844240208526085, 4.555868253961051 ], [ 4.867631162658284, 5.154287457298215, 8.313616145168039 ], [ 4.9342810228659575, 4.831815420786826, 3.1080086425353084 ], [ 1.6260571428659585, 4.360632459213175, 7.505073627464692 ], [ 1.5594072826582848, 4.038160422701787, 2.2994661248319623 ], [ 5.03802302003858, 4.008023859147392, 6.05721401603895 ], [ 4.935909859975515, 3.959678484566624, 0.7351893346727185 ], [ 2.85144748421676, 3.053533069968088, 9.351663114449739 ], [ 0.3880693496380272, 3.056003708145946, 9.281201092720558 ], [ 2.9155345295490753, 2.9458635669531326, 4.133797981212384 ], [ 0.4304967915832064, 2.975611367964116, 4.32241291272291 ], [ 5.056916749768603, 1.3159791606504094, 8.052738187702518 ], [ 5.013745354437289, 1.676277341722329, 2.802251344229454 ], [ 4.944093942703292, 1.2203085263628493, 10.291892385125442 ], [ 5.013100713932032, 1.235870416913742, 4.9733024427232895 ], [ 1.4966818361104999, 0.6295834910759798, 7.022587088694463 ], [ 1.6529767560578166, 0.8495758440917397, 1.4469819002783169 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.08493128, 0, 0 ], [ 0, 0.31444729, -0.07176211 ], [ 0, -0.07176194, -0.04090673 ] ]
-328.723757
-356.983757
[ [ -0.00543531, 0.0006238, -0.00721901 ], [ -0.00493953, 0.00288218, 0.00281505 ], [ 0.002387, -0.00015294, -0.00005969 ], [ -0.00350416, -0.00447645, -0.00017682 ], [ 0.00437457, -0.00035793, 0.00472552 ], [ 0.00437457, 0.00035793, -0.00472552 ], [ 0.002387, 0.00015294, 0.00005969 ], [ -0.00350416, 0.00447645, 0.00017682 ], [ -0.00493953, -0.00288218, -0.00281505 ], [ -0.00543531, -0.0006238, 0.00721901 ], [ 0.00653804, 0.00230404, -0.00683367 ], [ -0.00057064, -0.006439, -0.00601658 ], [ -0.00057064, 0.006439, 0.00601658 ], [ 0.00653804, -0.00230404, 0.00683367 ], [ 0.00586423, 0.01378566, -0.00908171 ], [ -0.00462738, -0.0140198, -0.0106759 ], [ -0.00462738, 0.0140198, 0.0106759 ], [ 0.00586423, -0.01378566, 0.00908171 ], [ 0.00293504, -0.00865952, 0.00598184 ], [ 0.00407163, -0.00610955, -0.00217753 ], [ 0.00407163, 0.00610955, 0.00217753 ], [ 0.00293504, 0.00865952, -0.00598184 ], [ -0.00105477, -0.0072649, -0.00848094 ], [ -0.00446361, -0.0123975, -0.00316606 ], [ -0.0025157, -0.00157196, -0.00269178 ], [ -0.00266409, 0.00495498, 0.01061729 ], [ -0.00259816, 0.00091685, -0.00010092 ], [ -0.00019548, -0.00370092, 0.00031446 ], [ -0.00493581, -0.00109745, -0.0024359 ], [ 0.00375517, -0.0085619, -0.00226998 ], [ 0.01284206, 0.00909397, -0.0053809 ], [ -0.00135413, 0.00373336, 0.00083632 ], [ -0.00126396, 0.00151571, 0.00149928 ], [ 0.00201472, -0.00715194, 0.00098475 ], [ -0.00288991, 0.00055479, 0.00778405 ], [ -0.00176982, -0.0006724, 0.00308157 ], [ -0.00176982, 0.0006724, -0.00308157 ], [ -0.00288991, -0.00055479, -0.00778405 ], [ 0.00201472, 0.00715194, -0.00098475 ], [ -0.00126396, -0.00151571, -0.00149928 ], [ 0.01284206, -0.00909397, 0.0053809 ], [ -0.00135413, -0.00373336, -0.00083632 ], [ -0.00493581, 0.00109745, 0.0024359 ], [ 0.00375517, 0.0085619, 0.00226998 ], [ -0.00019548, 0.00370092, -0.00031446 ], [ -0.00259816, -0.00091685, 0.00010092 ], [ -0.00266409, -0.00495498, -0.01061729 ], [ -0.0025157, 0.00157196, 0.00269178 ], [ -0.00446361, 0.0123975, 0.00316606 ], [ -0.00105477, 0.0072649, 0.00848094 ] ]
pbe
true
4
agm005266099-pbe-63
63
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61651674, 0, 0 ], [ 0, 9.03378363, 0.08654984 ], [ 0, 0.15871704, 10.52679355 ] ]
agm005266099
[ [ 4.969021473179026, 8.465187662463315, 6.5751843325684725 ], [ 5.049925394773548, 8.231537187935608, 1.2841485584962997 ], [ 6.5720537475072005, 6.7074543658358925, 9.297512326537612 ], [ 3.325621300898773, 6.729447893440719, 9.388246807240321 ], [ 3.439331963610404, 6.730303983481093, 3.890664349071313 ], [ 0.1310735936104044, 2.4621966865189067, 6.722679040928687 ], [ 3.2637953775071997, 2.485046304164107, 1.315831063462387 ], [ 0.017362930898773197, 2.4630527765592802, 1.2250965827596783 ], [ 1.7416670247735482, 0.960963482064392, 9.329194831503703 ], [ 1.6607631031790262, 0.7273130075366858, 4.038159057431528 ], [ 1.6291383366123502, 5.950412695933441, 6.358988729788954 ], [ 1.5910646496746987, 5.941515302351834, 1.3563998779647708 ], [ 4.899323019674699, 3.2509853676481657, 9.256943512035228 ], [ 4.9373967066123505, 3.24208797406656, 4.254354660211047 ], [ 4.960430389348308, 5.381423696407824, 6.782471978367856 ], [ 4.942534299530625, 5.236885706023157, 1.5880331082075319 ], [ 1.6342759295306255, 3.9556149639768416, 9.02531028179247 ], [ 1.6521720193483078, 3.8110769735921766, 3.8308714116321445 ], [ 1.6360688070716634, 8.431647025884615, 6.860165037974568 ], [ 1.68402260763132, 8.585812805786293, 1.4801914633713844 ], [ 4.99228097763132, 0.606687864213707, 9.133151926628615 ], [ 4.9443271770716635, 0.7608536441153859, 3.7531783520254325 ], [ 4.961109574791669, 8.342917163535422, 9.165478447434321 ], [ 4.804722445272205, 8.562828851988098, 3.5899636742720427 ], [ 1.7047120584862954, 7.956894430438693, 5.640261001645874 ], [ 1.635882287464763, 7.972132972247167, 0.3220193184054873 ], [ 1.705509216423131, 7.515698533712071, 7.8114168185856565 ], [ 1.7487089173747625, 7.87598801901283, 2.5612391751747388 ], [ 6.223751109355331, 6.2473688926009885, 6.479258665429105 ], [ 3.7390381389316603, 6.217297385864702, 6.290662164985319 ], [ 6.159850378644428, 6.138219633459521, 1.2614574024691678 ], [ 3.6962260335306576, 6.136112699706043, 1.3322606203785594 ], [ 1.6277773852840998, 5.233182133969817, 9.878067392614678 ], [ 1.730213503470771, 5.183896246025162, 4.556038571930222 ], [ 4.867885765192434, 5.154594745325636, 8.313904218353558 ], [ 4.93469260238588, 4.831607877041033, 3.1081803185631243 ], [ 1.6264342323858798, 4.360892792958968, 7.505163071436876 ], [ 1.5596273951924344, 4.037905924674364, 2.299439171646443 ], [ 5.038471873470771, 4.008604423974839, 6.057304818069778 ], [ 4.9360357552841, 3.959318536030184, 0.7352759973853229 ], [ 2.8515920086444293, 3.054281036540479, 9.351885987530833 ], [ 0.3879676635306576, 3.056387970293957, 9.281082769621442 ], [ 2.915492739355331, 2.9451317773990113, 4.1340847245708945 ], [ 0.4307797689316602, 2.9752032841352976, 4.322681225014682 ], [ 5.056967287374762, 1.3165126509871707, 8.052104214825263 ], [ 5.013767586423131, 1.6768021362879286, 2.8019265714143446 ], [ 4.944140657464763, 1.220367697752833, 10.291324071594513 ], [ 5.0129704284862955, 1.2356062395613074, 4.973082388354127 ], [ 1.4964640752722052, 0.6296718180119031, 7.023379715727958 ], [ 1.652851204791669, 0.8495835064645793, 1.4478649425656807 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.07083022, 0, 0 ], [ 0, 0.2781772, -0.03723627 ], [ 0, -0.03723604, -0.13783091 ] ]
-328.723815
-356.983815
[ [ -0.00414256, 0.00179883, -0.00498884 ], [ -0.00380621, 0.00256209, 0.00372044 ], [ 0.00016098, 0.00121063, 0.00041363 ], [ -0.00178488, -0.00313406, 0.00012324 ], [ 0.0027481, 0.00070571, 0.00373368 ], [ 0.0027481, -0.00070571, -0.00373368 ], [ 0.00016098, -0.00121063, -0.00041363 ], [ -0.00178488, 0.00313406, -0.00012324 ], [ -0.00380621, -0.00256209, -0.00372044 ], [ -0.00414256, -0.00179883, 0.00498884 ], [ 0.00243634, 0.010895, -0.01388956 ], [ 0.00168974, -0.0013204, -0.00462711 ], [ 0.00168974, 0.0013204, 0.00462711 ], [ 0.00243634, -0.010895, 0.01388956 ], [ 0.01076457, 0.00849406, 0.001023 ], [ 0.00464372, 0.00549725, -0.00567827 ], [ 0.00464372, -0.00549725, 0.00567827 ], [ 0.01076457, -0.00849406, -0.001023 ], [ 0.00281539, 0.01822701, 0.00575161 ], [ 0.00395254, 0.00060119, 0.0163641 ], [ 0.00395254, -0.00060119, -0.0163641 ], [ 0.00281539, -0.01822701, -0.00575161 ], [ -0.00091641, -0.00227267, -0.00632118 ], [ -0.00317176, 0.00715908, -0.0015695 ], [ -0.00223326, -0.00884308, 0.00266516 ], [ -0.00279248, -0.00023742, 0.00253978 ], [ -0.00243913, -0.00177321, -0.00242733 ], [ -0.00091466, -0.00129632, -0.00947678 ], [ -0.00057903, -0.00321568, -0.0017613 ], [ -0.00247041, -0.00762632, -0.0026036 ], [ 0.00418297, 0.00698124, -0.00550633 ], [ 0.00110748, -0.00041625, -0.00015757 ], [ -0.00404567, 0.00840265, 0.00505701 ], [ 0.00152744, -0.00539677, 0.00390329 ], [ -0.00291211, 0.00491671, -0.00337398 ], [ -0.00382071, 0.00019998, -0.00048406 ], [ -0.00382071, -0.00019998, 0.00048406 ], [ -0.00291211, -0.00491671, 0.00337398 ], [ 0.00152744, 0.00539677, -0.00390329 ], [ -0.00404567, -0.00840265, -0.00505701 ], [ 0.00418297, -0.00698124, 0.00550633 ], [ 0.00110748, 0.00041625, 0.00015757 ], [ -0.00057903, 0.00321568, 0.0017613 ], [ -0.00247041, 0.00762632, 0.0026036 ], [ -0.00091466, 0.00129632, 0.00947678 ], [ -0.00243913, 0.00177321, 0.00242733 ], [ -0.00279248, 0.00023742, -0.00253978 ], [ -0.00223326, 0.00884308, -0.00266516 ], [ -0.00317176, -0.00715908, 0.0015695 ], [ -0.00091641, 0.00227267, 0.00632118 ] ]
pbe
true
4
agm005266099-pbe-64
64
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61658086, 0, 0 ], [ 0, 9.03393639, 0.08659924 ], [ 0, 0.15877858, 10.52665889 ] ]
agm005266099
[ [ 4.96881641091815, 8.465372508647343, 6.57485140324313 ], [ 5.049775504839129, 8.231637012497387, 1.2840674115722526 ], [ 6.572185256574615, 6.707658439575252, 9.29737617838395 ], [ 3.325594906254775, 6.729566269735105, 9.38815467341653 ], [ 3.439571532656858, 6.730398099397819, 3.8907244305616673 ], [ 0.1312811026568578, 2.4623168706021796, 6.722533699438333 ], [ 3.263894826574615, 2.4850565304247465, 1.3158819516160503 ], [ 0.0173044762547752, 2.4631487002648944, 1.2251034565834704 ], [ 1.741485074839129, 0.9610779575026127, 9.329190718427746 ], [ 1.6605259809181496, 0.7273424613526566, 4.038406726756869 ], [ 1.6293126577059514, 5.950539244001796, 6.358837728210731 ], [ 1.5910226366007485, 5.941467307515055, 1.356444981520861 ], [ 4.899313066600748, 3.2512476624849445, 9.25681314847914 ], [ 4.937603087705951, 3.2421757259982034, 4.254420401789269 ], [ 4.960656181743512, 5.381819049765702, 6.782383612103563 ], [ 4.942573992574451, 5.236881328359393, 1.5879158260850188 ], [ 1.634283562574452, 3.9558336416406066, 9.02534230391498 ], [ 1.6523657517435115, 3.8108959202342962, 3.830874517896438 ], [ 1.6360406617876335, 8.43189635312846, 6.860340170971707 ], [ 1.684075186188593, 8.585913816247858, 1.480552193494297 ], [ 4.992365616188593, 0.6068011537521402, 9.132705936505703 ], [ 4.9443310917876335, 0.760818616871539, 3.7529179590282937 ], [ 4.961103131780605, 8.343085889693748, 9.165069527508413 ], [ 4.804660363097722, 8.563107523651047, 3.589707611540356 ], [ 1.7046465330771845, 7.957072118249586, 5.640341392187466 ], [ 1.6358641314102889, 7.972330349152583, 0.3222723128160353 ], [ 1.7054880298309594, 7.515697851363225, 7.811443980127582 ], [ 1.748714549584191, 7.876017375621438, 2.5613440441570585 ], [ 6.223782508644646, 6.247709340395591, 6.47912703293678 ], [ 3.7391310115073497, 6.217486812740726, 6.290528834041086 ], [ 6.159994103713452, 6.138239923615352, 1.261367998059389 ], [ 3.6962423343728292, 6.136157911303332, 1.3323374566069641 ], [ 1.6277687447280789, 5.23350653613523, 9.878037293389243 ], [ 1.730369748320798, 5.183787961165525, 4.5560611884425155 ], [ 4.867961523014385, 5.154849502786946, 8.31383073014098 ], [ 4.934806325142238, 4.831659072849573, 3.1081715930873615 ], [ 1.6265158951422378, 4.361055897150426, 7.505086536912639 ], [ 1.5596710930143847, 4.037865467213054, 2.2994273998590207 ], [ 5.038660178320798, 4.008927008834475, 6.057196941557484 ], [ 4.936059174728078, 3.959208433864769, 0.7352208366107579 ], [ 2.851703673713453, 3.0544750463846477, 9.351890131940612 ], [ 0.3879519043728294, 3.056557058696667, 9.280920673393036 ], [ 2.9154920786446463, 2.945005629604407, 4.134131097063221 ], [ 0.43084058150734944, 2.9752281572592727, 4.322729295958914 ], [ 5.057004979584191, 1.316697594378561, 8.051914085842942 ], [ 5.013778459830959, 1.6770171186367744, 2.801814149872418 ], [ 4.944154561410289, 1.220384620847416, 10.290985817183964 ], [ 5.012936963077185, 1.2356428517504128, 4.972916737812535 ], [ 1.4963699330977216, 0.6296074463489545, 7.023550518459644 ], [ 1.6528127017806047, 0.8496290803062528, 1.4481886024915878 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.069414, 0, 0 ], [ 0, 0.22532472, -0.05881973 ], [ 0, -0.05881959, -0.14727699 ] ]
-328.723861
-356.983861
[ [ -0.004505, 0.00188718, -0.00492387 ], [ -0.00389111, 0.00242182, 0.00251585 ], [ -0.00012171, 0.00184603, 0.00028665 ], [ -0.00147005, -0.00254654, 0.00000373 ], [ 0.00285219, 0.00023289, 0.00349028 ], [ 0.00285219, -0.00023289, -0.00349028 ], [ -0.00012171, -0.00184603, -0.00028665 ], [ -0.00147005, 0.00254654, -0.00000373 ], [ -0.00389111, -0.00242182, -0.00251585 ], [ -0.004505, -0.00188718, 0.00492387 ], [ 0.00284938, 0.01117082, -0.01332468 ], [ 0.00171992, -0.00110643, -0.00445822 ], [ 0.00171992, 0.00110643, 0.00445822 ], [ 0.00284938, -0.01117082, 0.01332468 ], [ 0.00595594, 0.0027751, 0.00192371 ], [ 0.0065801, 0.00566609, -0.00296868 ], [ 0.0065801, -0.00566609, 0.00296868 ], [ 0.00595594, -0.0027751, -0.00192371 ], [ 0.00280606, 0.00580592, 0.00239144 ], [ 0.00181302, 0.00571221, 0.00803474 ], [ 0.00181302, -0.00571221, -0.00803474 ], [ 0.00280606, -0.00580592, -0.00239144 ], [ -0.00014186, 0.00143627, -0.00686328 ], [ -0.00333273, 0.00119051, -0.00233115 ], [ -0.0017241, -0.00635564, 0.00504727 ], [ -0.00208696, 0.0003731, 0.00273419 ], [ -0.0020225, 0.00129522, -0.00341477 ], [ 0.00023442, -0.00370263, -0.00237376 ], [ 0.00360573, -0.00146278, -0.00214086 ], [ -0.00256054, -0.00676787, -0.00235138 ], [ -0.00015942, 0.00505189, -0.00513929 ], [ 0.00242677, -0.00124024, -0.00102152 ], [ -0.00406429, 0.00464401, 0.00351509 ], [ 0.00161173, -0.00582758, 0.00303959 ], [ -0.00231248, 0.00566996, -0.00490582 ], [ -0.00406252, 0.00026223, -0.00304909 ], [ -0.00406252, -0.00026223, 0.00304909 ], [ -0.00231248, -0.00566996, 0.00490582 ], [ 0.00161173, 0.00582758, -0.00303959 ], [ -0.00406429, -0.00464401, -0.00351509 ], [ -0.00015942, -0.00505189, 0.00513929 ], [ 0.00242677, 0.00124024, 0.00102152 ], [ 0.00360573, 0.00146278, 0.00214086 ], [ -0.00256054, 0.00676787, 0.00235138 ], [ 0.00023442, 0.00370263, 0.00237376 ], [ -0.0020225, -0.00129522, 0.00341477 ], [ -0.00208696, -0.0003731, -0.00273419 ], [ -0.0017241, 0.00635564, -0.00504727 ], [ -0.00333273, -0.00119051, 0.00233115 ], [ -0.00014186, -0.00143627, 0.00686328 ] ]
pbe
true
4
agm005266099-pbe-65
65
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61666277, 0, 0 ], [ 0, 9.03413155, 0.08666236 ], [ 0, 0.1588572, 10.52648686 ] ]
agm005266099
[ [ 4.968554433766052, 8.465608723937999, 6.574426159723789 ], [ 5.049584004879675, 8.231764501291913, 1.2839638167142644 ], [ 6.572353295261279, 6.707919119952542, 9.297202278184896 ], [ 3.32556117485308, 6.729717383703808, 9.388036998679672 ], [ 3.4398777206967632, 6.7305183020288775, 3.890801156378702 ], [ 0.13154633569676388, 2.4624704479711217, 6.722348063621298 ], [ 3.2640219102612793, 2.485069630047458, 1.3159469418151026 ], [ 0.017229789853079998, 2.4632713662961914, 1.2251122213203292 ], [ 1.7412526198796752, 0.9612242487080864, 9.329185403285736 ], [ 1.6602230487660516, 0.727380026062, 4.038723060276212 ], [ 1.629535363838558, 5.950700990649169, 6.358644700788662 ], [ 1.590969020050942, 5.941405974460602, 1.3565025724460156 ], [ 4.899300405050941, 3.251582775539399, 9.256646647553985 ], [ 4.937866748838558, 3.24228775935083, 4.254504519211339 ], [ 4.960944676080903, 5.382324238883416, 6.782270820458089 ], [ 4.942624658703209, 5.236875651529915, 1.5877660012915567 ], [ 1.6342932737032096, 3.9561130984700856, 9.025383218708443 ], [ 1.6526132910809026, 3.810664511116584, 3.830878399541912 ], [ 1.6360047396952977, 8.432214936236182, 6.860564053900638 ], [ 1.6841423508462294, 8.586042878092924, 1.4810130165907829 ], [ 4.99247373584623, 0.6069458719070749, 9.13213620340922 ], [ 4.9443361246952975, 0.7607738137638184, 3.7525851660993617 ], [ 4.961094940492409, 8.343301396731762, 9.164547193778692 ], [ 4.804581090999444, 8.563463450527388, 3.589380551502368 ], [ 1.704562761653631, 7.957299134297887, 5.640444114775664 ], [ 1.635840844958485, 7.972582497288896, 0.3225954230144974 ], [ 1.7054609736246589, 7.5156969352613325, 7.811478751655658 ], [ 1.7487217073143342, 7.876054886099935, 2.561478091571885 ], [ 6.22382256885036, 6.248144195685143, 6.4789590130890495 ], [ 3.7392496863914566, 6.217728910124724, 6.290358608065981 ], [ 6.16017774983189, 6.138265684623789, 1.2612538038439283 ], [ 3.6962631472069702, 6.136215720091164, 1.3324356188062436 ], [ 1.6277577973853976, 5.233920998511433, 9.87799892381163 ], [ 1.7305693561712332, 5.183649425637721, 4.556090030097079 ], [ 4.86805830994995, 5.1551749062726335, 8.313736809315666 ], [ 4.934951711888607, 4.831724436270454, 3.1081605044426768 ], [ 1.6266203268886068, 4.361264313729547, 7.504988715557324 ], [ 1.5597269249499501, 4.037813843727366, 2.2994124106843348 ], [ 5.038900741171233, 4.009339324362279, 6.057059189902922 ], [ 4.936089182385397, 3.9590677514885675, 0.7351502961883707 ], [ 2.8518463648318906, 3.0547230653762094, 9.351895416156072 ], [ 0.38793176220697034, 3.0567730299088365, 9.280713601193757 ], [ 2.9154911838503605, 2.9448445543148574, 4.134190206910951 ], [ 0.43091830139145704, 2.9752598398752768, 4.32279061193402 ], [ 5.057053092314334, 1.3169338639000654, 8.051671128428117 ], [ 5.013792358624658, 1.6772918147386675, 2.8016704683443434 ], [ 4.944172229958485, 1.220406252711103, 10.290553796985503 ], [ 5.012894146653631, 1.2356896157021118, 4.972705105224336 ], [ 1.4962497059994442, 0.6295252994726105, 7.023768668497632 ], [ 1.6527635554924092, 0.8496873532682375, 1.448602026221309 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.06785937, 0, 0 ], [ 0, 0.15653911, -0.08805282 ], [ 0, -0.08805299, -0.15763446 ] ]
-328.723896
-356.983896
[ [ -0.0043298, 0.0020354, -0.0041483 ], [ -0.00352533, 0.00244213, 0.00131015 ], [ -0.00070482, 0.00254778, 0.00034042 ], [ -0.00094067, -0.00171714, -0.00009227 ], [ 0.00242924, -0.00028624, 0.00304429 ], [ 0.00242924, 0.00028624, -0.00304429 ], [ -0.00070482, -0.00254778, -0.00034042 ], [ -0.00094067, 0.00171714, 0.00009227 ], [ -0.00352533, -0.00244213, -0.00131015 ], [ -0.0043298, -0.0020354, 0.0041483 ], [ 0.00239499, 0.01206809, -0.01240529 ], [ 0.00252293, 0.00024024, -0.00420888 ], [ 0.00252293, -0.00024024, 0.00420888 ], [ 0.00239499, -0.01206809, 0.01240529 ], [ -0.00016547, -0.00467969, 0.0030119 ], [ 0.00909579, 0.00604596, 0.00049153 ], [ 0.00909579, -0.00604596, -0.00049153 ], [ -0.00016547, 0.00467969, -0.0030119 ], [ 0.00283018, -0.00969461, -0.00188532 ], [ -0.00093624, 0.01234985, -0.00255851 ], [ -0.00093624, -0.01234985, 0.00255851 ], [ 0.00283018, 0.00969461, 0.00188532 ], [ 0.00062292, 0.00620237, -0.0076342 ], [ -0.00363794, -0.00635456, -0.00360796 ], [ -0.00118536, -0.00321876, 0.008206 ], [ -0.00130009, 0.00136638, 0.00320658 ], [ -0.00154543, 0.00506647, -0.0046223 ], [ 0.00153738, -0.0070037, 0.00677249 ], [ 0.0088249, 0.00103178, -0.00286955 ], [ -0.00262077, -0.00558159, -0.00226147 ], [ -0.00556446, 0.00253411, -0.00482352 ], [ 0.00405453, -0.00233709, -0.00201001 ], [ -0.00410338, 0.00007781, 0.00157958 ], [ 0.00194885, -0.0066969, 0.00193529 ], [ -0.00149037, 0.00662919, -0.00676448 ], [ -0.00421155, 0.00029809, -0.00632787 ], [ -0.00421155, -0.00029809, 0.00632787 ], [ -0.00149037, -0.00662919, 0.00676448 ], [ 0.00194885, 0.0066969, -0.00193529 ], [ -0.00410338, -0.00007781, -0.00157958 ], [ -0.00556446, -0.00253411, 0.00482352 ], [ 0.00405453, 0.00233709, 0.00201001 ], [ 0.0088249, -0.00103178, 0.00286955 ], [ -0.00262077, 0.00558159, 0.00226147 ], [ 0.00153738, 0.0070037, -0.00677249 ], [ -0.00154543, -0.00506647, 0.0046223 ], [ -0.00130009, -0.00136638, -0.00320658 ], [ -0.00118536, 0.00321876, -0.008206 ], [ -0.00363794, 0.00635456, 0.00360796 ], [ 0.00062292, -0.00620237, 0.0076342 ] ]
pbe
true
4
agm005266099-pbe-66
66
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6168266, 0, 0 ], [ 0, 9.03452187, 0.08678859 ], [ 0, 0.15901445, 10.5261428 ] ]
agm005266099
[ [ 4.968030462942553, 8.466081145401978, 6.573575700987692 ], [ 5.0492010598927335, 8.232019555108435, 1.2837565249312526 ], [ 6.572689256669498, 6.708440491373053, 9.296854374188682 ], [ 3.3254937115121757, 6.730019792840072, 9.387801642156239 ], [ 3.440490055387684, 6.7307587065205094, 3.890954483969537 ], [ 0.132076755387684, 2.4627776134794908, 6.721976906030464 ], [ 3.264275956669498, 2.485095828626947, 1.3160770158113195 ], [ 0.017080411512176, 2.4635165271599293, 1.2251297478437615 ], [ 1.740787759892734, 0.9615167648915665, 9.329174865068747 ], [ 1.6596171629425538, 0.7274551745980246, 4.039355689012308 ], [ 1.6299808597790157, 5.951024303690801, 6.358258755405763 ], [ 1.590861717741954, 5.941283196729113, 1.3566178399091198 ], [ 4.899275017741954, 3.252253123270888, 9.25631355009088 ], [ 4.9383941597790155, 3.2425120163092, 4.254672634594237 ], [ 4.961521622952666, 5.38333457550614, 6.782045248980092 ], [ 4.942726063817504, 5.236864456345969, 1.5874663580084685 ], [ 1.634312763817504, 3.9566718636540323, 9.025465031991532 ], [ 1.653108322952666, 3.81020174449386, 3.830886141019909 ], [ 1.635932827642248, 8.432852128934234, 6.861011576496727 ], [ 1.684276686147168, 8.586300920763918, 1.4819345024936619 ], [ 4.992689986147168, 0.6072353992360839, 9.130996887506338 ], [ 4.944346127642248, 0.7606841910657671, 3.751919813503274 ], [ 4.961078494075264, 8.343732487473716, 9.163502559391578 ], [ 4.804422477589624, 8.564175402695275, 3.5887264616189265 ], [ 1.704395213592734, 7.957753089265267, 5.640649537342298 ], [ 1.6357943374615098, 7.973086817120533, 0.3232417164096746 ], [ 1.7054069263798741, 7.51569517721328, 7.811548267205633 ], [ 1.748736024341186, 7.876129804782127, 2.561746158574944 ], [ 6.223902828257233, 6.249014118147774, 6.478622779156582 ], [ 3.7394870471877257, 6.218213023876761, 6.290018162154099 ], [ 6.160544993187317, 6.138317367673639, 1.2610254189780632 ], [ 3.696304710440402, 6.136331331311277, 1.3326319253146974 ], [ 1.627735836681902, 5.234749966190442, 9.87792218037661 ], [ 1.730968587723132, 5.183372507477922, 4.5561477960334855 ], [ 4.868251893891322, 5.155825831726121, 8.313548969015532 ], [ 4.935242432932903, 4.831855158390939, 3.1081383187012728 ], [ 1.6268291329329039, 4.361681161609063, 7.504793071298727 ], [ 1.559838593891322, 4.037710488273881, 2.299382420984469 ], [ 5.039381887723131, 4.0101638125220775, 6.0567835939665144 ], [ 4.936149136681902, 3.9587863538095585, 0.7350092096233901 ], [ 2.852131693187318, 3.0552189523263613, 9.351905971021937 ], [ 0.387891410440402, 3.0572049886887234, 9.280299464685303 ], [ 2.915489528257234, 2.9445222018522266, 4.134308610843419 ], [ 0.43107374718772595, 2.9753232961232396, 4.322913227845902 ], [ 5.057149324341186, 1.317406515217874, 8.051185231425057 ], [ 5.013820226379874, 1.67784114278672, 2.8013831227943666 ], [ 4.94420763746151, 1.2204495028794673, 10.289689673590326 ], [ 5.012808513592733, 1.235783230734734, 4.972281852657704 ], [ 1.496009177589624, 0.6293609173047254, 7.024204928381074 ], [ 1.652665194075264, 0.8498038325262858, 1.4494288306084246 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.06480224, 0, 0 ], [ 0, 0.0210008, -0.14565881 ], [ 0, -0.14565869, -0.17912364 ] ]
-328.723883
-356.983883
[ [ -0.00376941, 0.0023591, -0.00241656 ], [ -0.00259193, 0.00253074, -0.00105933 ], [ -0.00192751, 0.00391216, 0.00053625 ], [ 0.00019231, 0.00000341, -0.00023389 ], [ 0.00141993, -0.00127996, 0.00210666 ], [ 0.00141993, 0.00127996, -0.00210666 ], [ -0.00192751, -0.00391216, -0.00053625 ], [ 0.00019231, -0.00000341, 0.00023389 ], [ -0.00259193, -0.00253074, 0.00105933 ], [ -0.00376941, -0.0023591, 0.00241656 ], [ 0.00056614, 0.01398434, -0.00976401 ], [ 0.00456346, 0.0040351, -0.00435799 ], [ 0.00456346, -0.0040351, 0.00435799 ], [ 0.00056614, -0.01398434, 0.00976401 ], [ -0.01242179, -0.01955715, 0.00526379 ], [ 0.01413775, 0.00673341, 0.00730392 ], [ 0.01413775, -0.00673341, -0.00730392 ], [ -0.01242179, 0.01955715, -0.00526379 ], [ 0.00284939, -0.04057087, -0.01023153 ], [ -0.00640192, 0.02554821, -0.02339225 ], [ -0.00640192, -0.02554821, 0.02339225 ], [ 0.00284939, 0.04057087, 0.01023153 ], [ 0.00210917, 0.01562916, -0.00945133 ], [ -0.00424788, -0.02137726, -0.00616952 ], [ -0.00009387, 0.00302544, 0.01454133 ], [ 0.00027324, 0.00342502, 0.00436143 ], [ -0.00058603, 0.01244199, -0.00698738 ], [ 0.00422156, -0.01355963, 0.02536441 ], [ 0.01920677, 0.00610629, -0.00438644 ], [ -0.00274915, -0.00316191, -0.00214222 ], [ -0.01625509, -0.00261756, -0.00426454 ], [ 0.0072984, -0.00454674, -0.00390708 ], [ -0.00425454, -0.00873842, -0.00226627 ], [ 0.00272134, -0.00849615, -0.00031398 ], [ 0.00017786, 0.00863688, -0.01040597 ], [ -0.00443821, 0.00030682, -0.01292809 ], [ -0.00443821, -0.00030682, 0.01292809 ], [ 0.00017786, -0.00863688, 0.01040597 ], [ 0.00272134, 0.00849615, 0.00031398 ], [ -0.00425454, 0.00873842, 0.00226627 ], [ -0.01625509, 0.00261756, 0.00426454 ], [ 0.0072984, 0.00454674, 0.00390708 ], [ 0.01920677, -0.00610629, 0.00438644 ], [ -0.00274915, 0.00316191, 0.00214222 ], [ 0.00422156, 0.01355963, -0.02536441 ], [ -0.00058603, -0.01244199, 0.00698738 ], [ 0.00027324, -0.00342502, -0.00436143 ], [ -0.00009387, -0.00302544, -0.01454133 ], [ -0.00424788, 0.02137726, 0.00616952 ], [ 0.00210917, -0.01562916, 0.00945133 ] ]
pbe
true
4
agm005266099-pbe-67
67
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61672549, 0, 0 ], [ 0, 9.03428097, 0.08671068 ], [ 0, 0.1589174, 10.52635515 ] ]
agm005266099
[ [ 4.96835386714924, 8.465789560613354, 6.574100592034365 ], [ 5.049437404823111, 8.231862159797679, 1.2838844615172036 ], [ 6.572481894836802, 6.708118705407654, 9.29706908598661 ], [ 3.325535331165962, 6.729833130044407, 9.387946909781956 ], [ 3.4401121377649195, 6.730610340520547, 3.8908598317812273 ], [ 0.13174939276491932, 2.4625880294794507, 6.722205998218773 ], [ 3.264119149836801, 2.4850796645923454, 1.3159967440133913 ], [ 0.0171725861659617, 2.463365239955592, 1.2251189202180464 ], [ 1.7410746598231115, 0.9613362102023194, 9.329181368482796 ], [ 1.6599911221492398, 0.7274088093866461, 4.038965237965634 ], [ 1.6297059064107253, 5.950824782313129, 6.358496983445631 ], [ 1.5909279250040314, 5.941358946827867, 1.3565467271470812 ], [ 4.8992906700040315, 3.2518394231721324, 9.25651910285292 ], [ 4.938068651410725, 3.24237358768687, 4.25456884655437 ], [ 4.961165522744159, 5.382711033351905, 6.782184504594551 ], [ 4.942663504092746, 5.236871349162197, 1.5876512892909411 ], [ 1.634300759092746, 3.9563270208378025, 9.02541454070906 ], [ 1.6528027777441585, 3.8104873366480945, 3.8308813254054503 ], [ 1.6359772388301475, 8.432458904772467, 6.86073533058636 ], [ 1.6841937806465617, 8.586141701945657, 1.4813657378333391 ], [ 4.992556525646561, 0.607056668054343, 9.131700092166662 ], [ 4.944339983830147, 0.7607394652275317, 3.7523304994136395 ], [ 4.961088636393965, 8.343466486600907, 9.164147336255871 ], [ 4.80452036948684, 8.563735998902885, 3.5891302366821556 ], [ 1.7044986584922344, 7.95747289896026, 5.640522693938243 ], [ 1.6358230691262303, 7.972775570448771, 0.3228427739022186 ], [ 1.7054402846967165, 7.515696288612867, 7.811505435524123 ], [ 1.7487271675213159, 7.876083521020125, 2.5615807360645215 ], [ 6.223853311661447, 6.248477257298085, 6.478830307412156 ], [ 3.739340579268209, 6.2179142274002634, 6.290228287376398 ], [ 6.160318322495878, 6.138285481574129, 1.261166342795465 ], [ 3.696279062113799, 6.136259929355601, 1.3325107210327765 ], [ 1.6277493406833323, 5.234238379398099, 9.87796956612886 ], [ 1.7307221972887126, 5.183543430860568, 4.556112177522439 ], [ 4.868132443504367, 5.155424139619651, 8.313664908485128 ], [ 4.935063003856893, 4.831774461664112, 3.1081519678744916 ], [ 1.6267002588568928, 4.3614239083358886, 7.50491386212551 ], [ 1.5597696985043665, 4.037774230380348, 2.299400921514873 ], [ 5.039084942288713, 4.009654939139431, 6.056953652477562 ], [ 4.936112085683333, 3.9589599906018997, 0.7350962638711395 ], [ 2.8519555774958785, 3.0549128884258705, 9.351899487204536 ], [ 0.3879163171137987, 3.056938440644398, 9.280555108967224 ], [ 2.9154905666614463, 2.9447211127019144, 4.134235522587844 ], [ 0.4309778342682089, 2.975284142599736, 4.322837542623603 ], [ 5.057089912521316, 1.3171148489798739, 8.05148509393548 ], [ 5.013803029696716, 1.6775020813871329, 2.8015603944758785 ], [ 4.9441858141262305, 1.2204227995512287, 10.290223056097782 ], [ 5.012861403492234, 1.2357254710397396, 4.972543136061757 ], [ 1.4961576244868398, 0.6294623710971148, 7.0239355933178445 ], [ 1.6527258913939646, 0.849731883399094, 1.4489184937441306 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.06792185, 0, 0 ], [ 0, 0.10770956, -0.10994849 ], [ 0, -0.10994839, -0.16556287 ] ]
-328.723904
-356.983904
[ [ -0.00341541, 0.00216533, -0.00271325 ], [ -0.00262926, 0.00261458, 0.00062958 ], [ -0.00138537, 0.00295614, 0.00061446 ], [ -0.00037293, -0.00091775, -0.00007195 ], [ 0.00146562, -0.00058195, 0.00250567 ], [ 0.00146562, 0.00058195, -0.00250567 ], [ -0.00138537, -0.00295614, -0.00061446 ], [ -0.00037293, 0.00091775, 0.00007195 ], [ -0.00262926, -0.00261458, -0.00062958 ], [ -0.00341541, -0.00216533, 0.00271325 ], [ 0.00103657, 0.01290496, -0.01085218 ], [ 0.00374083, 0.00291124, -0.00488979 ], [ 0.00374083, -0.00291124, 0.00488979 ], [ 0.00103657, -0.01290496, 0.01085218 ], [ -0.00488948, -0.01044255, 0.00393181 ], [ 0.01101185, 0.00630585, 0.00303042 ], [ 0.01101185, -0.00630585, -0.00303042 ], [ -0.00488948, 0.01044255, -0.00393181 ], [ 0.00281126, -0.02143516, -0.00493605 ], [ -0.00305262, 0.01736383, -0.01040967 ], [ -0.00305262, -0.01736383, 0.01040967 ], [ 0.00281126, 0.02143516, 0.00493605 ], [ 0.00103529, 0.0097906, -0.00875046 ], [ -0.00396458, -0.01200999, -0.00485651 ], [ -0.0008739, -0.00088256, 0.01074179 ], [ -0.00076238, 0.00232209, 0.00404943 ], [ -0.00122512, 0.00764426, -0.005427 ], [ 0.00257379, -0.00964155, 0.01411574 ], [ 0.01271975, 0.00318393, -0.00364259 ], [ -0.00268866, -0.00460665, -0.00240781 ], [ -0.00956607, 0.00037971, -0.00476816 ], [ 0.00529015, -0.00322225, -0.00256473 ], [ -0.00428969, -0.00285155, 0.00018751 ], [ 0.00244536, -0.00767498, 0.00103991 ], [ -0.00084302, 0.00756218, -0.00807638 ], [ -0.00417199, 0.00026904, -0.00893205 ], [ -0.00417199, -0.00026904, 0.00893205 ], [ -0.00084302, -0.00756218, 0.00807638 ], [ 0.00244536, 0.00767498, -0.00103991 ], [ -0.00428969, 0.00285155, -0.00018751 ], [ -0.00956607, -0.00037971, 0.00476816 ], [ 0.00529015, 0.00322225, 0.00256473 ], [ 0.01271975, -0.00318393, 0.00364259 ], [ -0.00268866, 0.00460665, 0.00240781 ], [ 0.00257379, 0.00964155, -0.01411574 ], [ -0.00122512, -0.00764426, 0.005427 ], [ -0.00076238, -0.00232209, -0.00404943 ], [ -0.0008739, 0.00088256, -0.01074179 ], [ -0.00396458, 0.01200999, 0.00485651 ], [ 0.00103529, -0.0097906, 0.00875046 ] ]
pbe
true
4
agm005266099-pbe-68
68
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61680195, 0, 0 ], [ 0, 9.03445768, 0.08670041 ], [ 0, 0.15891048, 10.52615285 ] ]
agm005266099
[ [ 4.968177772343362, 8.465967647419337, 6.573701974745358 ], [ 5.049312799350204, 8.232000551154979, 1.2837637732267588 ], [ 6.572605418383092, 6.708292892343674, 9.296843185214815 ], [ 3.3255224132217616, 6.7299102366691015, 9.387752408008643 ], [ 3.4403335875851084, 6.730700209992534, 3.890855480426472 ], [ 0.1319326125851085, 2.4626679500074653, 6.721997779573529 ], [ 3.2642044433830923, 2.485075267656325, 1.3160100747851846 ], [ 0.0171214382217615, 2.463457923330898, 1.2251008519913584 ], [ 1.7409118243502042, 0.9613676088450199, 9.329089486773242 ], [ 1.6597767973433626, 0.7274005125806615, 4.0391512852546425 ], [ 1.6298638237598804, 5.951011317594288, 6.3582131203778856 ], [ 1.5909227532597796, 5.941362882741473, 1.356507636669832 ], [ 4.8993237282597795, 3.2520052772585273, 9.25634562333017 ], [ 4.938264798759881, 3.242356842405711, 4.254640139622115 ], [ 4.961339373696057, 5.382964547102942, 6.782048721971823 ], [ 4.942785397852121, 5.236928661576581, 1.5875303541004528 ], [ 1.6343844228521207, 3.956439498423418, 9.025322905899548 ], [ 1.652938398696057, 3.810403612897057, 3.8308045380281777 ], [ 1.6359777487616805, 8.43253534500472, 6.860743997031706 ], [ 1.6842236308359497, 8.5863778630866, 1.4815381667194358 ], [ 4.99262460583595, 0.6069902969133976, 9.131315093280566 ], [ 4.944378723761681, 0.7608328149952808, 3.7521092629682946 ], [ 4.9611072562836505, 8.343665419024855, 9.163624828429002 ], [ 4.804459432718863, 8.56391730669022, 3.5888065162158314 ], [ 1.7044441805870325, 7.957627563981902, 5.6405672306562975 ], [ 1.6358086233038385, 7.972997410250563, 0.32303274017176203 ], [ 1.7054205558827744, 7.515742975169224, 7.811384524552767 ], [ 1.7487546535335197, 7.876074277749573, 2.5616942592148018 ], [ 6.223983856666818, 6.248780026662826, 6.47860690067116 ], [ 3.739413565069264, 6.218041226148094, 6.29001326889917 ], [ 6.160397382447611, 6.138331578111448, 1.2610155972078751 ], [ 3.696339904743272, 6.136303091905711, 1.3325124502089636 ], [ 1.627719913760061, 5.234463881992068, 9.87783267237568 ], [ 1.7308744666321516, 5.183405973779139, 4.556070116815687 ], [ 4.868207026065553, 5.15566758542353, 8.31345168899387 ], [ 4.935147888033314, 4.831828105100323, 3.1080332159296336 ], [ 1.6267469130333134, 4.3615400548996766, 7.504820044070367 ], [ 1.5598060510655534, 4.037700574576468, 2.2994015710061304 ], [ 5.039275441632151, 4.009962186220861, 6.0567831431843135 ], [ 4.936120888760061, 3.9589042780079318, 0.7350205876243203 ], [ 2.8519964074476105, 3.055036581888552, 9.351837662792127 ], [ 0.3879389297432715, 3.0570650680942886, 9.280340809791038 ], [ 2.915582881666818, 2.9445881333371733, 4.1342463593288405 ], [ 0.4310125900692645, 2.9753269338519046, 4.322839991100832 ], [ 5.057155628533519, 1.3172938822504263, 8.051159000785198 ], [ 5.013821530882774, 1.677625184830775, 2.8014687354472336 ], [ 4.944209598303839, 1.2203707497494367, 10.28982051982824 ], [ 5.012845155587033, 1.2357405960180976, 4.972286029343702 ], [ 1.4960584577188636, 0.6294508533097791, 7.024046743784169 ], [ 1.652706281283651, 0.8497027409751455, 1.4492284315709971 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.04674641, 0, 0 ], [ 0, 0.04248375, -0.10423691 ], [ 0, -0.10423705, -0.10990792 ] ]
-328.723942
-356.983942
[ [ -0.00385804, 0.00242249, -0.00320927 ], [ -0.0030584, 0.002309, 0.00014635 ], [ -0.00142113, 0.0032319, 0.00034373 ], [ -0.00028435, -0.00072614, -0.00008969 ], [ 0.00194802, -0.0008305, 0.00206312 ], [ 0.00194802, 0.0008305, -0.00206312 ], [ -0.00142113, -0.0032319, -0.00034373 ], [ -0.00028435, 0.00072614, 0.00008969 ], [ -0.0030584, -0.002309, -0.00014635 ], [ -0.00385804, -0.00242249, 0.00320927 ], [ 0.0010502, 0.01105288, -0.00965197 ], [ 0.00406143, 0.0031141, -0.00393195 ], [ 0.00406143, -0.0031141, 0.00393195 ], [ 0.0010502, -0.01105288, 0.00965197 ], [ -0.00540196, -0.00909547, 0.00125709 ], [ 0.00822781, 0.00403703, 0.00391911 ], [ 0.00822781, -0.00403703, -0.00391911 ], [ -0.00540196, 0.00909547, -0.00125709 ], [ 0.00066248, -0.01470882, -0.00278192 ], [ -0.00365518, 0.01024548, -0.00747421 ], [ -0.00365518, -0.01024548, 0.00747421 ], [ 0.00066248, 0.01470882, 0.00278192 ], [ 0.00127123, 0.00686067, -0.00816598 ], [ -0.00266133, -0.00610189, -0.00277178 ], [ 0.00007941, -0.00056124, 0.00712467 ], [ -0.00044496, 0.00298122, 0.00189733 ], [ -0.00032808, 0.00714035, -0.003017 ], [ 0.00263156, -0.00664019, 0.0122894 ], [ 0.0120741, 0.00227814, -0.00298525 ], [ -0.00205586, -0.00409936, -0.0018996 ], [ -0.00919886, 0.00066534, -0.00508744 ], [ 0.00580243, -0.00339053, -0.00351874 ], [ -0.00368098, -0.00580064, -0.00094772 ], [ 0.00257145, -0.00568725, 0.00103378 ], [ -0.00061109, 0.00704415, -0.00587361 ], [ -0.00371992, -0.00089428, -0.00816368 ], [ -0.00371992, 0.00089428, 0.00816368 ], [ -0.00061109, -0.00704415, 0.00587361 ], [ 0.00257145, 0.00568725, -0.00103378 ], [ -0.00368098, 0.00580064, 0.00094772 ], [ -0.00919886, -0.00066534, 0.00508744 ], [ 0.00580243, 0.00339053, 0.00351874 ], [ 0.0120741, -0.00227814, 0.00298525 ], [ -0.00205586, 0.00409936, 0.0018996 ], [ 0.00263156, 0.00664019, -0.0122894 ], [ -0.00032808, -0.00714035, 0.003017 ], [ -0.00044496, -0.00298122, -0.00189733 ], [ 0.00007941, 0.00056124, -0.00712467 ], [ -0.00266133, 0.00610189, 0.00277178 ], [ 0.00127123, -0.00686067, 0.00816598 ] ]
pbe
true
4
agm005266099-pbe-69
69
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.62443386, 0, 0 ], [ 0, 9.0096859, 0.02241878 ], [ 0, 0.08450131, 10.48149575 ] ]
agm005266099
[ [ 4.970846389549761, 8.386366452702491, 6.457650854479644 ], [ 5.027406070823796, 8.21868213522127, 1.3115918722698574 ], [ 6.591549044165204, 6.686409630791264, 9.227653615944602 ], [ 3.332260280797186, 6.695064327404719, 9.253589815330162 ], [ 3.3878673022378143, 6.685179011319008, 3.872607933937586 ], [ 0.075650372237814, 2.4090081986809913, 6.631306596062414 ], [ 3.2793321141652036, 2.4077775792087355, 1.2762609140553993 ], [ 0.020043350797186197, 2.399122882595281, 1.250324714669837 ], [ 1.715189140823796, 0.8755050747787289, 9.192322657730143 ], [ 1.6586294595497615, 0.7078207572975086, 4.046263675520358 ], [ 1.6061553316145436, 5.885681060051532, 6.310960522768634 ], [ 1.6034062578069823, 5.908084520877007, 1.2722534613764147 ], [ 4.915623187806982, 3.1861026891229924, 9.231661068623584 ], [ 4.918372261614543, 3.208506149948467, 4.192954007231366 ], [ 4.962055037129817, 5.320596414357906, 6.765739377954881 ], [ 4.956815109946557, 5.212454405172967, 1.5646108369083356 ], [ 1.644598179946557, 3.881732804827032, 8.939303693091665 ], [ 1.649838107129817, 3.7735907956420927, 3.7381751520451196 ], [ 1.650205299498677, 8.406964197580166, 6.695175754543444 ], [ 1.690664625497674, 8.539254557827695, 1.4156558930492238 ], [ 5.002881555497674, 0.5549326521723055, 9.088258636950776 ], [ 4.962422229498676, 0.6872230124198314, 3.8087387754565567 ], [ 4.9634235126766155, 8.273219595623715, 9.018190102126031 ], [ 4.852268890967084, 8.44291844314796, 3.6916370538428636 ], [ 1.7339551020397583, 7.84018449447312, 5.516241646814475 ], [ 1.6393726940291118, 7.954827284005351, 0.24542461046259023 ], [ 1.6736707003392617, 7.573615016070216, 7.7156127435834545 ], [ 1.769195831532525, 7.803134373124446, 2.479323914002787 ], [ 6.218788109958349, 6.196225498176773, 6.458401650818202 ], [ 3.7257256180561162, 6.157501135503377, 6.317483353059859 ], [ 6.181342238922266, 6.098273021486888, 1.2294753679753583 ], [ 3.719090452613263, 6.104130873047637, 1.2582917828778877 ], [ 1.649743046503926, 5.195564813381214, 9.736532160319195 ], [ 1.7222586041505108, 5.123551345172894, 4.502522642896078 ], [ 4.898762148791801, 5.0793033691926945, 8.293807310588468 ], [ 4.919365529227512, 4.837219570189717, 3.0974283819010693 ], [ 1.6071485992275119, 4.2569676398102825, 7.4064861480989315 ], [ 1.5865452187918014, 4.014883840807304, 2.2101072194115323 ], [ 5.034475534150511, 3.970635864827106, 6.001391887103923 ], [ 4.961959976503926, 3.8986223966187854, 0.7673823696808074 ], [ 2.869125308922266, 2.995914188513111, 9.274439162024642 ], [ 0.4068735226132632, 2.9900563369523625, 9.245622747122113 ], [ 2.906571179958349, 2.8979617118232253, 4.045512879181797 ], [ 0.4135086880561164, 2.936686074496622, 4.186431176940143 ], [ 5.081412761532524, 1.291052836875553, 8.024590615997214 ], [ 4.985887630339262, 1.5205721939297832, 2.7883017864165454 ], [ 4.951589624029111, 1.139359925994649, 10.25848991953741 ], [ 5.046172032039758, 1.2540027155268791, 4.987672883185526 ], [ 1.5400519609670844, 0.6512687668520394, 6.812277476157137 ], [ 1.6512065826766158, 0.8209676143762841, 1.48572442787397 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.45314224, 0, 0 ], [ 0, 3.69744556, 0.94049652 ], [ 0, 0.94049643, 0.63321719 ] ]
-328.651544
-356.911544
[ [ 0.00294745, -0.00028206, 0.0140228 ], [ 0.01753179, -0.00849727, -0.00614839 ], [ 0.00232162, -0.06003498, -0.00029117 ], [ -0.01633748, -0.0475678, 0.03939882 ], [ 0.03606267, -0.0180094, -0.02091155 ], [ 0.03606267, 0.0180094, 0.02091155 ], [ 0.00232162, 0.06003498, 0.00029117 ], [ -0.01633748, 0.0475678, -0.03939882 ], [ 0.01753179, 0.00849727, 0.00614839 ], [ 0.00294745, 0.00028206, -0.0140228 ], [ 0.04416301, -0.03595082, -0.02475245 ], [ 0.06617462, -0.0207749, 0.02585601 ], [ 0.06617462, 0.0207749, -0.02585601 ], [ 0.04416301, 0.03595082, 0.02475245 ], [ -0.03704967, 0.05197633, -0.05107888 ], [ -0.05376726, -0.05935556, 0.0216478 ], [ -0.05376726, 0.05935556, -0.0216478 ], [ -0.03704967, -0.05197633, 0.05107888 ], [ -0.01255626, -0.02491356, -0.00233007 ], [ 0.0052749, -0.02150001, 0.09609587 ], [ 0.0052749, 0.02150001, -0.09609587 ], [ -0.01255626, 0.02491356, 0.00233007 ], [ 0.00153101, -0.08512854, 0.03353949 ], [ -0.01580546, 0.00946345, -0.05193284 ], [ -0.03275163, 0.00201975, -0.03207095 ], [ -0.01333078, -0.0015094, -0.10008112 ], [ 0.0190762, -0.11233629, 0.02213408 ], [ 0.00852051, 0.05388843, 0.01076285 ], [ 0.09093592, 0.0199407, -0.03753615 ], [ -0.06361165, 0.01516806, -0.06094788 ], [ -0.04338432, 0.0866634, 0.0023462 ], [ 0.00710671, 0.02859258, 0.01573176 ], [ -0.01448308, 0.01372627, 0.07803131 ], [ -0.00034432, 0.04948042, 0.00499827 ], [ -0.00223182, -0.04126058, -0.02660542 ], [ 0.00400733, -0.01665543, -0.04998155 ], [ 0.00400733, 0.01665543, 0.04998155 ], [ -0.00223182, 0.04126058, 0.02660542 ], [ -0.00034432, -0.04948042, -0.00499827 ], [ -0.01448308, -0.01372627, -0.07803131 ], [ -0.04338432, -0.0866634, -0.0023462 ], [ 0.00710671, -0.02859258, -0.01573176 ], [ 0.09093592, -0.0199407, 0.03753615 ], [ -0.06361165, -0.01516806, 0.06094788 ], [ 0.00852051, -0.05388843, -0.01076285 ], [ 0.0190762, 0.11233629, -0.02213408 ], [ -0.01333078, 0.0015094, 0.10008112 ], [ -0.03275163, -0.00201975, 0.03207095 ], [ -0.01580546, -0.00946345, 0.05193284 ], [ 0.00153101, 0.08512854, -0.03353949 ] ]
pbe
true
4
agm005266099-pbe-7
7
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61703135, 0, 0 ], [ 0, 9.03498781, 0.08666959 ], [ 0, 0.15888972, 10.52554594 ] ]
agm005266099
[ [ 4.967649470561189, 8.46650173772463, 6.572506376921723 ], [ 5.048938840481863, 8.232415719603436, 1.283401613433488 ], [ 6.572976015485776, 6.708815464189035, 9.29616537045069 ], [ 3.325483662320492, 6.73014136203634, 9.387168676613245 ], [ 3.44099790647089, 6.730969900514322, 3.890842504204438 ], [ 0.13248223147089003, 2.4629076294856787, 6.721373025795562 ], [ 3.2644603404857757, 2.485062065810966, 1.3160501595493093 ], [ 0.016967987320491502, 2.4637361679636602, 1.2250468533867571 ], [ 1.7404231654818627, 0.9614618103965638, 9.328813916566514 ], [ 1.659133795561188, 0.7273757922753695, 4.039709153078277 ], [ 1.630337401510377, 5.9515712141520165, 6.357361556406492 ], [ 1.5909072395691755, 5.941374758019801, 1.356390571796701 ], [ 4.899422914569176, 3.2525027719802, 9.2558249582033 ], [ 4.938853076510377, 3.2423063158479843, 4.254853973593509 ], [ 4.961860825365895, 5.383725129440995, 6.781641675955939 ], [ 4.9431511692237695, 5.237100497606685, 1.5871674553686512 ], [ 1.6346354942237697, 3.9567770323933162, 9.02504807463135 ], [ 1.6533451503658945, 3.8101524005590046, 3.8305738540440624 ], [ 1.635979214780014, 8.432764733500495, 6.860769843042992 ], [ 1.6843132541057755, 8.587086542739723, 1.4820555005834248 ], [ 4.992828929105776, 0.6067909872602777, 9.130160029416576 ], [ 4.944494889780015, 0.7611127964995064, 3.7514456869570076 ], [ 4.961162993239724, 8.344262141830887, 9.162057469141278 ], [ 4.80427668695784, 8.564461328836693, 3.587835504829791 ], [ 1.7042806755669087, 7.958091469465627, 5.640700894174326 ], [ 1.635765219986155, 7.973663118787561, 0.3236022681785138 ], [ 1.705361435297304, 7.51588292065901, 7.81102166267975 ], [ 1.7488371178652686, 7.876046324323742, 2.5620345679951457 ], [ 6.224375584795671, 6.249688379654466, 6.477936686846616 ], [ 3.7396326040746373, 6.218422317996629, 6.28936832711092 ], [ 6.160634582015196, 6.138469671303017, 1.260563379439147 ], [ 3.696522446318447, 6.136432287185239, 1.3325174098677541 ], [ 1.6276316312210486, 5.235140242702062, 9.877422170093887 ], [ 1.7313313644069628, 5.182993637229983, 4.555943916691403 ], [ 4.868430923346121, 5.156397868378069, 8.312812025724787 ], [ 4.93540262551292, 4.831988843242899, 3.107676752629305 ], [ 1.6268869505129195, 4.361888686757103, 7.504538777370694 ], [ 1.559915248346121, 4.037479661621931, 2.299403504275214 ], [ 5.039847039406962, 4.010883892770017, 6.056271613308598 ], [ 4.936147306221049, 3.9587372872979385, 0.7347933599061134 ], [ 2.852118907015196, 3.0554078586969835, 9.351652150560854 ], [ 0.3880067713184465, 3.057445242814761, 9.279698120132247 ], [ 2.9158599097956706, 2.9441891503455344, 4.134278843153385 ], [ 0.431116929074637, 2.9754552120033715, 4.322847202889081 ], [ 5.057352792865269, 1.3178312056762589, 8.050180962004855 ], [ 5.0138771102973045, 1.6779946093409903, 2.8011938673202503 ], [ 4.944280894986155, 1.2202144112124391, 10.288613261821487 ], [ 5.012796350566909, 1.235786060534373, 4.971514635825675 ], [ 1.495761011957839, 0.6294162011633079, 7.024380025170209 ], [ 1.6526473182397234, 0.8496153881691134, 1.450158060858722 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.01314389, 0, 0 ], [ 0, -0.14641603, -0.0910179 ], [ 0, -0.09101783, 0.06005078 ] ]
-328.723997
-356.983997
[ [ -0.00287446, 0.00298731, -0.00192912 ], [ -0.00251198, 0.00172533, -0.00035026 ], [ -0.00208285, 0.00360077, 0.00007897 ], [ 0.00050853, 0.00029405, -0.00009794 ], [ 0.00155294, -0.00128472, 0.00003601 ], [ 0.00155294, 0.00128472, -0.00003601 ], [ -0.00208285, -0.00360077, -0.00007897 ], [ 0.00050853, -0.00029405, 0.00009794 ], [ -0.00251198, -0.00172533, 0.00035026 ], [ -0.00287446, -0.00298731, 0.00192912 ], [ -0.00177147, 0.00479722, -0.00311873 ], [ 0.00603126, 0.006505, -0.00179527 ], [ 0.00603126, -0.006505, 0.00179527 ], [ -0.00177147, -0.00479722, 0.00311873 ], [ -0.00706777, -0.00517378, -0.00677687 ], [ -0.0000943, -0.00271677, 0.00659903 ], [ -0.0000943, 0.00271677, -0.00659903 ], [ -0.00706777, 0.00517378, 0.00677687 ], [ -0.00579285, 0.00554151, 0.00359161 ], [ -0.00554569, -0.01110406, 0.00109495 ], [ -0.00554569, 0.01110406, -0.00109495 ], [ -0.00579285, -0.00554151, -0.00359161 ], [ 0.00167349, -0.00178135, -0.00848077 ], [ 0.00098552, 0.01191483, 0.00217081 ], [ 0.00262102, 0.00012503, -0.00318547 ], [ 0.00026915, 0.005078, -0.00368834 ], [ 0.00228475, 0.00525619, 0.00450984 ], [ 0.00261925, 0.00181957, 0.00717056 ], [ 0.00998301, 0.0001496, -0.0015216 ], [ 0.00012501, -0.00247808, -0.00077604 ], [ -0.00785014, 0.00134081, -0.00634994 ], [ 0.00738032, -0.00405802, -0.00616352 ], [ -0.00192525, -0.01435299, -0.00418877 ], [ 0.00346535, -0.00030906, 0.00104422 ], [ 0.00006841, 0.00597291, 0.00081481 ], [ -0.00205124, -0.00442769, -0.00599793 ], [ -0.00205124, 0.00442769, 0.00599793 ], [ 0.00006841, -0.00597291, -0.00081481 ], [ 0.00346535, 0.00030906, -0.00104422 ], [ -0.00192525, 0.01435299, 0.00418877 ], [ -0.00785014, -0.00134081, 0.00634994 ], [ 0.00738032, 0.00405802, 0.00616352 ], [ 0.00998301, -0.0001496, 0.0015216 ], [ 0.00012501, 0.00247808, 0.00077604 ], [ 0.00261925, -0.00181957, -0.00717056 ], [ 0.00228475, -0.00525619, -0.00450984 ], [ 0.00026915, -0.005078, 0.00368834 ], [ 0.00262102, -0.00012503, 0.00318547 ], [ 0.00098552, -0.01191483, -0.00217081 ], [ 0.00167349, 0.00178135, 0.00848077 ] ]
pbe
true
4
agm005266099-pbe-70
70
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61707409, 0, 0 ], [ 0, 9.0349942, 0.08659608 ], [ 0, 0.15880497, 10.52546457 ] ]
agm005266099
[ [ 4.9674993890057415, 8.46649864147072, 6.572195715997168 ], [ 5.048826008742959, 8.232415784487516, 1.2832642573265516 ], [ 6.573027801002879, 6.708817012341216, 9.296014599001198 ], [ 3.325476953182623, 6.730044295557908, 9.387036834631605 ], [ 3.4411547234725166, 6.730905633334328, 3.8908090906887427 ], [ 0.1326176784725166, 2.4628935366656726, 6.721251559311258 ], [ 3.264490756002879, 2.4849821576587834, 1.3160460509988021 ], [ 0.0169399081826227, 2.463754874442092, 1.2250238153683946 ], [ 1.7402889637429595, 0.9613833855124835, 9.32879639267345 ], [ 1.6589623440057415, 0.7273005285292797, 4.039864934002832 ], [ 1.6304201242844538, 5.951624223063948, 6.3571309167907195 ], [ 1.590964959803197, 5.941363791202828, 1.3563088314313323 ], [ 4.899502004803197, 3.2524353787971716, 9.255751818568669 ], [ 4.938957169284454, 3.2421749469360526, 4.254929733209281 ], [ 4.961895190446698, 5.383721569227643, 6.781475867070413 ], [ 4.943224321852871, 5.237035000691843, 1.5871260772225817 ], [ 1.634687276852872, 3.956764169308157, 9.024934572777418 ], [ 1.653358145446698, 3.8100776007723565, 3.8305847829295874 ], [ 1.635917457096944, 8.432720218371855, 6.860783759956018 ], [ 1.6842731817659187, 8.587011106274137, 1.4821225938900366 ], [ 4.9928102267659185, 0.6067880637258634, 9.129938056109964 ], [ 4.944454502096944, 0.7610789516281441, 3.7512768900439823 ], [ 4.961187229689808, 8.344205233173506, 9.161611485693442 ], [ 4.804242010666889, 8.564574345114435, 3.5876010022530376 ], [ 1.7042706413733077, 7.958056286828085, 5.640665197978468 ], [ 1.6357567945380387, 7.9737627720967215, 0.3236298857731587 ], [ 1.7053705314285474, 7.515819942262945, 7.810972291333441 ], [ 1.7488804403999336, 7.875945844487809, 2.562137227671191 ], [ 6.224557923348258, 6.249764287038886, 6.47776051852265 ], [ 3.739677470139517, 6.218358056209903, 6.28920469568666 ], [ 6.160597814560245, 6.1384307909575355, 1.2603594772503963 ], [ 3.696634925111108, 6.13633474558957, 1.3324152388634742 ], [ 1.6275906634035697, 5.235001648494608, 9.877298934750334 ], [ 1.7314648307609808, 5.1828048918456675, 4.555911216288667 ], [ 4.868475073761114, 5.15649515122653, 8.312684001550782 ], [ 4.935431327526338, 4.831896628651175, 3.1075162240218854 ], [ 1.6268942825263382, 4.361902541348826, 7.504544425978115 ], [ 1.5599380287611142, 4.037304018773471, 2.2993766484492175 ], [ 5.04000187576098, 4.010994278154333, 6.056149433711333 ], [ 4.9361277084035695, 3.958797521505391, 0.7347617152496662 ], [ 2.852060769560245, 3.0553683790424637, 9.351701172749603 ], [ 0.3880978801111082, 3.0574644244104308, 9.279645411136526 ], [ 2.9160208783482577, 2.9440348829611147, 4.13430013147735 ], [ 0.4311404251395175, 2.9754411137900973, 4.322855954313339 ], [ 5.057417485399934, 1.317853325512191, 8.04992342232881 ], [ 5.013907576428547, 1.6779792277370558, 2.801088358666559 ], [ 4.944293839538038, 1.2200363979032778, 10.288430764226844 ], [ 5.012807686373308, 1.2357428831719148, 4.971395452021532 ], [ 1.4957049656668888, 0.629224824885565, 7.024459647746963 ], [ 1.6526501846898087, 0.8495939368264942, 1.45044916430656 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.03146891, 0, 0 ], [ 0, -0.06767149, -0.03482559 ], [ 0, -0.03482559, 0.08732083 ] ]
-328.72403
-356.98403
[ [ -0.00270046, 0.00296315, -0.00157932 ], [ -0.00248741, 0.00139972, -0.0006982 ], [ -0.00224605, 0.00337686, 0.0000019 ], [ 0.00077152, 0.00028034, -0.00005465 ], [ 0.00154769, -0.00136254, -0.00043536 ], [ 0.00154769, 0.00136254, 0.00043536 ], [ -0.00224605, -0.00337686, -0.0000019 ], [ 0.00077152, -0.00028034, 0.00005465 ], [ -0.00248741, -0.00139972, 0.0006982 ], [ -0.00270046, -0.00296315, 0.00157932 ], [ -0.00280166, 0.0042133, -0.00109255 ], [ 0.00580757, 0.00630537, -0.00156054 ], [ 0.00580757, -0.00630537, 0.00156054 ], [ -0.00280166, -0.0042133, 0.00109255 ], [ -0.00151543, -0.00014548, -0.00385022 ], [ -0.00100156, -0.00054134, 0.00539615 ], [ -0.00100156, 0.00054134, -0.00539615 ], [ -0.00151543, 0.00014548, 0.00385022 ], [ -0.00430802, -0.00080947, 0.0014043 ], [ -0.00427922, -0.00724529, 0.00454407 ], [ -0.00427922, 0.00724529, -0.00454407 ], [ -0.00430802, 0.00080947, -0.0014043 ], [ 0.00117384, 0.00093221, -0.00791403 ], [ -0.00019212, 0.00408663, 0.00131588 ], [ 0.00274391, 0.00036899, -0.00296284 ], [ 0.00001664, 0.00366352, -0.00386502 ], [ 0.00247225, 0.0040804, 0.00509845 ], [ 0.00207215, 0.00178129, 0.00433041 ], [ 0.0049952, -0.00254706, -0.00074211 ], [ -0.00042651, -0.00138137, -0.00152387 ], [ -0.00460934, 0.00227377, -0.00574261 ], [ 0.00427328, -0.00218748, -0.00595804 ], [ -0.00142181, -0.00939971, -0.00133675 ], [ 0.00344425, 0.00290462, 0.00193767 ], [ 0.00011163, 0.00503938, -0.00012348 ], [ -0.00144032, -0.00552979, -0.0019575 ], [ -0.00144032, 0.00552979, 0.0019575 ], [ 0.00011163, -0.00503938, 0.00012348 ], [ 0.00344425, -0.00290462, -0.00193767 ], [ -0.00142181, 0.00939971, 0.00133675 ], [ -0.00460934, -0.00227377, 0.00574261 ], [ 0.00427328, 0.00218748, 0.00595804 ], [ 0.0049952, 0.00254706, 0.00074211 ], [ -0.00042651, 0.00138137, 0.00152387 ], [ 0.00207215, -0.00178129, -0.00433041 ], [ 0.00247225, -0.0040804, -0.00509845 ], [ 0.00001664, -0.00366352, 0.00386502 ], [ 0.00274391, -0.00036899, 0.00296284 ], [ -0.00019212, -0.00408663, -0.00131588 ], [ 0.00117384, -0.00093221, 0.00791403 ] ]
pbe
true
4
agm005266099-pbe-71
71
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61712433, 0, 0 ], [ 0, 9.03500172, 0.08650967 ], [ 0, 0.15870536, 10.52536892 ] ]
agm005266099
[ [ 4.967323040671411, 8.466495051891483, 6.571830592718375 ], [ 5.04869342152996, 8.232415830079832, 1.2831029169776962 ], [ 6.573088624837473, 6.708818836186728, 9.295837409421383 ], [ 3.3254690500056365, 6.729930085260627, 9.386881836852336 ], [ 3.441339065812265, 6.730830063722156, 3.8907697328186885 ], [ 0.1327769008122645, 2.4628770162778437, 6.721108857181312 ], [ 3.2645264598374726, 2.4848882438132716, 1.316041180578617 ], [ 0.0169068850056366, 2.4637769947393724, 1.2249967531476633 ], [ 1.7401312565299605, 0.9612912499201685, 9.328775673022303 ], [ 1.6587608756714098, 0.727212028108518, 4.040047997281626 ], [ 1.630517400921131, 5.951686603353784, 6.356859856348716 ], [ 1.591032821530291, 5.9413509459993445, 1.3562127616324482 ], [ 4.899594986530291, 3.252356134000656, 9.255665828367551 ], [ 4.939079565921131, 3.242020476646216, 4.255018733651283 ], [ 4.961935642726898, 5.383717472307683, 6.781280941072238 ], [ 4.9433103567040035, 5.236958083369391, 1.587077495831784 ], [ 1.634748191704003, 3.9567489966306093, 9.024801094168218 ], [ 1.6533734777268974, 3.8099896076923176, 3.8305976489277622 ], [ 1.6358449138904572, 8.432667976598022, 6.860800161949475 ], [ 1.684226018429252, 8.586922416093621, 1.4822015372782136 ], [ 4.992788183429252, 0.6067846639063783, 9.129677052721787 ], [ 4.944407078890457, 0.7610391034019793, 3.751078428050524 ], [ 4.96121563342855, 8.344138243861636, 9.161087179530728 ], [ 4.804201331106632, 8.564707232416886, 3.58732529699331 ], [ 1.7042588329683805, 7.958014963276016, 5.6406233433250925 ], [ 1.6357469142791299, 7.9738798532956645, 0.3236623631084467 ], [ 1.7053812295972355, 7.515745881273991, 7.810914156266847 ], [ 1.7489313701764273, 7.875827782182076, 2.562257799922352 ], [ 6.2247723317378485, 6.249853563355275, 6.477553487472406 ], [ 3.739730214581932, 6.218282518718756, 6.289012261124283 ], [ 6.160554529711308, 6.138385088149283, 1.260119790327242 ], [ 3.696767211444541, 6.136220068251693, 1.3322950872258366 ], [ 1.6275424741648494, 5.23483868705859, 9.87715404972299 ], [ 1.7316217669840668, 5.182582984517374, 4.555872730705236 ], [ 4.868526992259752, 5.156609520338765, 8.3125335326724 ], [ 4.9354650940983555, 4.831788326130901, 3.107327439298534 ], [ 1.626902929098355, 4.361918753869099, 7.504551150701467 ], [ 1.5599648272597513, 4.037097559661235, 2.2993450573275998 ], [ 5.0401839319840676, 4.011124095482625, 6.056005859294763 ], [ 4.93610463916485, 3.95886839294141, 0.7347245402770113 ], [ 2.8519923647113075, 3.0553219918507173, 9.351758799672758 ], [ 0.3882050464445409, 3.057487011748308, 9.279583502774162 ], [ 2.9162101667378484, 2.943853516644724, 4.134325102527596 ], [ 0.43116804958193194, 2.975424561281244, 4.322866328875718 ], [ 5.057493535176427, 1.3178792978179241, 8.049620790077647 ], [ 5.013943394597235, 1.67796119872601, 2.800964433733153 ], [ 4.94430907927913, 1.2198272267043355, 10.288216226891553 ], [ 5.01282099796838, 1.2356921167239854, 4.971255246674909 ], [ 1.4956391661066315, 0.6289998475831152, 7.02455329300669 ], [ 1.6526534684285499, 0.8495688361383636, 1.450791410469271 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.05168447, 0, 0 ], [ 0, 0.02602845, 0.03037926 ], [ 0, 0.0303792, 0.12008568 ] ]
-328.724055
-356.984055
[ [ -0.00247855, 0.00282522, -0.00107121 ], [ -0.00242102, 0.00097015, -0.00104214 ], [ -0.00236919, 0.00305997, -0.00009687 ], [ 0.00106565, 0.00025414, -0.00004566 ], [ 0.00156663, -0.00145226, -0.00096738 ], [ 0.00156663, 0.00145226, 0.00096738 ], [ -0.00236919, -0.00305997, 0.00009687 ], [ 0.00106565, -0.00025414, 0.00004566 ], [ -0.00242102, -0.00097015, 0.00104214 ], [ -0.00247855, -0.00282522, 0.00107121 ], [ -0.00405306, 0.00318448, 0.0016901 ], [ 0.00531415, 0.00528477, -0.0012994 ], [ 0.00531415, -0.00528477, 0.0012994 ], [ -0.00405306, -0.00318448, -0.0016901 ], [ 0.00496428, 0.00576178, -0.00044327 ], [ -0.00205568, 0.0020257, 0.00398137 ], [ -0.00205568, -0.0020257, -0.00398137 ], [ 0.00496428, -0.00576178, 0.00044327 ], [ -0.00253873, -0.00820089, -0.00125285 ], [ -0.00283011, -0.00279891, 0.00842202 ], [ -0.00283011, 0.00279891, -0.00842202 ], [ -0.00253873, 0.00820089, 0.00125285 ], [ 0.00056717, 0.00410818, -0.00733406 ], [ -0.00152808, -0.00493185, 0.00009506 ], [ 0.002866, 0.00051671, -0.00271416 ], [ -0.00030088, 0.00195838, -0.00410661 ], [ 0.00273394, 0.00285103, 0.00582696 ], [ 0.00139845, 0.00186471, 0.00093437 ], [ -0.00089008, -0.00575188, 0.0000962 ], [ -0.00093885, -0.00016466, -0.00241545 ], [ -0.00081333, 0.00345363, -0.00498965 ], [ 0.00068358, 0.00004687, -0.00574489 ], [ -0.00079655, -0.00378651, 0.00199843 ], [ 0.00343482, 0.00676503, 0.00298024 ], [ 0.00013146, 0.0039292, -0.00122964 ], [ -0.00071205, -0.00677484, 0.00282511 ], [ -0.00071205, 0.00677484, -0.00282511 ], [ 0.00013146, -0.0039292, 0.00122964 ], [ 0.00343482, -0.00676503, -0.00298024 ], [ -0.00079655, 0.00378651, -0.00199843 ], [ -0.00081333, -0.00345363, 0.00498965 ], [ 0.00068358, -0.00004687, 0.00574489 ], [ -0.00089008, 0.00575188, -0.0000962 ], [ -0.00093885, 0.00016466, 0.00241545 ], [ 0.00139845, -0.00186471, -0.00093437 ], [ 0.00273394, -0.00285103, -0.00582696 ], [ -0.00030088, -0.00195838, 0.00410661 ], [ 0.002866, -0.00051671, 0.00271416 ], [ -0.00152808, 0.00493185, -0.00009506 ], [ 0.00056717, -0.00410818, 0.00733406 ] ]
pbe
true
4
agm005266099-pbe-72
72
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6172248, 0, 0 ], [ 0, 9.03501674, 0.08633685 ], [ 0, 0.15850613, 10.52517763 ] ]
agm005266099
[ [ 4.966970260572792, 8.466487678894051, 6.571100254589636 ], [ 5.048428165516296, 8.232416085162773, 1.282780137492249 ], [ 6.573210395415048, 6.7088224627583735, 9.295483035906207 ], [ 3.325453303288248, 6.729701731809623, 9.386571853193379 ], [ 3.4417077524980555, 6.730678904057892, 3.8906911253409073 ], [ 0.133095352498056, 2.4628439659421075, 6.7208233546590925 ], [ 3.264597995415048, 2.4847004072416268, 1.3160314440937937 ], [ 0.016840903288248, 2.463821138190377, 1.2249426268066193 ], [ 1.739815765516296, 0.9611067848372254, 9.328734342507751 ], [ 1.658357860572792, 0.7270351911059487, 4.040414225410363 ], [ 1.63071182325312, 5.951811264253957, 6.356317742393985 ], [ 1.5911684789487839, 5.941325244374987, 1.3560207303150074 ], [ 4.899780878948784, 3.252197625625013, 9.255493749684993 ], [ 4.93932422325312, 3.241711605746043, 4.255196737606015 ], [ 4.962016473743016, 5.383709176654381, 6.780891201186749 ], [ 4.943482421145192, 5.236804144136056, 1.5869803366224788 ], [ 1.634870021145192, 3.9567187258639436, 9.02453414337752 ], [ 1.653404073743016, 3.8098136933456193, 3.8306232788132517 ], [ 1.635699754962864, 8.432563368877114, 6.860832962768511 ], [ 1.684131818824296, 8.586745006697305, 1.4823595260165248 ], [ 4.992744218824296, 0.6067778633026949, 9.129154953983475 ], [ 4.944312154962864, 0.7609595011228852, 3.7506815172314885 ], [ 4.961272565331, 8.344004443037454, 9.16003880686983 ], [ 4.8041199612113035, 8.564972906201346, 3.5867739938692655 ], [ 1.7042351462834398, 7.957932375882357, 5.640539424883837 ], [ 1.635727216445784, 7.974114171245693, 0.3237272021206205 ], [ 1.7054026232549038, 7.515597821157195, 7.81079789029464 ], [ 1.7490331626292082, 7.875591534541992, 2.562498939964395 ], [ 6.225201014379335, 6.250032010245783, 6.477139321936698 ], [ 3.739835698924392, 6.2181315220531355, 6.288627614663539 ], [ 6.160468012773335, 6.1382936788910145, 1.2596405342519954 ], [ 3.6970317832721036, 6.135990791426694, 1.3320547948369248 ], [ 1.627446090469824, 5.234512743571804, 9.876864293596126 ], [ 1.7319356433632158, 5.182139150319126, 4.555795771498804 ], [ 4.868630690236271, 5.156838240579208, 8.312232488263795 ], [ 4.9355325534427195, 4.831571804028013, 3.106949884543661 ], [ 1.62692015344272, 4.361951065971986, 7.504564595456339 ], [ 1.560018290236272, 4.036684629420792, 2.2992819917362044 ], [ 5.040548043363216, 4.0113837196808735, 6.055718708501195 ], [ 4.936058490469824, 3.959010126428197, 0.7346501864038733 ], [ 2.851855612773336, 3.0552291911089857, 9.351873945748004 ], [ 0.38841938327210396, 3.057532078573306, 9.279459685163074 ], [ 2.916588614379336, 2.943490859754217, 4.1343751580633015 ], [ 0.431223298924392, 2.9753913479468648, 4.322886865336462 ], [ 5.057645562629208, 1.3179313354580078, 8.049015540035604 ], [ 5.0140150232549034, 1.6779250488428044, 2.8007165897053605 ], [ 4.944339616445784, 1.219408698754306, 10.28778727787938 ], [ 5.01284754628344, 1.2355904941176432, 4.9709750551161624 ], [ 1.495507561211304, 0.6285499637986544, 7.024740486130734 ], [ 1.652660165331, 0.8495184269625458, 1.4514756731301703 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.09091506, 0, 0 ], [ 0, 0.21429409, 0.16044408 ], [ 0, 0.16044401, 0.18600907 ] ]
-328.724049
-356.984049
[ [ -0.00209706, 0.00255472, -0.00008593 ], [ -0.00233344, 0.00008798, -0.00169647 ], [ -0.0025848, 0.00244028, -0.0003115 ], [ 0.0016261, 0.00018158, -0.00002824 ], [ 0.00166705, -0.00162642, -0.00203142 ], [ 0.00166705, 0.00162642, 0.00203142 ], [ -0.0025848, -0.00244028, 0.0003115 ], [ 0.0016261, -0.00018158, 0.00002824 ], [ -0.00233344, -0.00008798, 0.00169647 ], [ -0.00209706, -0.00255472, 0.00008593 ], [ -0.00670444, 0.00089424, 0.00742795 ], [ 0.00451388, 0.00313978, -0.00093755 ], [ 0.00451388, -0.00313978, 0.00093755 ], [ -0.00670444, -0.00089424, -0.00742795 ], [ 0.01790275, 0.01762171, 0.00641007 ], [ -0.00416896, 0.00719609, 0.00113534 ], [ -0.00416896, -0.00719609, -0.00113534 ], [ 0.01790275, -0.01762171, -0.00641007 ], [ 0.00104795, -0.02299945, -0.00668936 ], [ 0.00013401, 0.00616156, 0.01612181 ], [ 0.00013401, -0.00616156, -0.01612181 ], [ 0.00104795, 0.02299945, 0.00668936 ], [ -0.00060139, 0.01046969, -0.00623741 ], [ -0.00422836, -0.02302315, -0.00238933 ], [ 0.0030917, 0.00084425, -0.00225276 ], [ -0.00092489, -0.00152712, -0.00457784 ], [ 0.00324178, 0.00043802, 0.00731043 ], [ 0.0000638, 0.00211846, -0.00596874 ], [ -0.01278879, -0.01219676, 0.00187042 ], [ -0.00187607, 0.00229406, -0.00415547 ], [ 0.00680475, 0.00579853, -0.00340288 ], [ -0.00651991, 0.00453491, -0.00529983 ], [ 0.00048108, 0.00745419, 0.00874155 ], [ 0.00336031, 0.01464699, 0.00509639 ], [ 0.00020736, 0.00162517, -0.00336937 ], [ 0.00068557, -0.00919364, 0.01250505 ], [ 0.00068557, 0.00919364, -0.01250505 ], [ 0.00020736, -0.00162517, 0.00336937 ], [ 0.00336031, -0.01464699, -0.00509639 ], [ 0.00048108, -0.00745419, -0.00874155 ], [ 0.00680475, -0.00579853, 0.00340288 ], [ -0.00651991, -0.00453491, 0.00529983 ], [ -0.01278879, 0.01219676, -0.00187042 ], [ -0.00187607, -0.00229406, 0.00415547 ], [ 0.0000638, -0.00211846, 0.00596874 ], [ 0.00324178, -0.00043802, -0.00731043 ], [ -0.00092489, 0.00152712, 0.00457784 ], [ 0.0030917, -0.00084425, 0.00225276 ], [ -0.00422836, 0.02302315, 0.00238933 ], [ -0.00060139, -0.01046969, 0.00623741 ] ]
pbe
true
4
agm005266099-pbe-73
73
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61716362, 0, 0 ], [ 0, 9.03500759, 0.08644209 ], [ 0, 0.15862745, 10.52529412 ] ]
agm005266099
[ [ 4.9671850543595175, 8.46649213951254, 6.571545022467824 ], [ 5.048589665899303, 8.2324159217852, 1.2829767545465758 ], [ 6.5731362556826936, 6.708820256784846, 9.295698761219516 ], [ 3.325462922282618, 6.729840784788402, 9.386760686927328 ], [ 3.441483240151347, 6.730770907577307, 3.8907390120788063 ], [ 0.132901430151347, 2.4628641324226925, 6.720997197921193 ], [ 3.2645544456826943, 2.4848147832151524, 1.3160374487804836 ], [ 0.0168811122826182, 2.4637942552115977, 1.224975523072672 ], [ 1.7400078558993026, 0.9612191182147987, 9.328759455453424 ], [ 1.6586032443595178, 0.7271429004874604, 4.040191187532176 ], [ 1.63059345247242, 5.951735317879958, 6.356647862248997 ], [ 1.5910858755941184, 5.941340965544379, 1.3561377241476835 ], [ 4.899667685594119, 3.2522940744556204, 9.255598485852317 ], [ 4.93917526247242, 3.24189972212004, 4.255088347751002 ], [ 4.961967288501876, 5.38371418687299, 6.78112855287936 ], [ 4.943377690744209, 5.236897876669917, 1.5870394922724127 ], [ 1.6347958807442096, 3.9567371633300823, 9.024696717727588 ], [ 1.6533854785018756, 3.8099208531270086, 3.8306076571206398 ], [ 1.6357881244290284, 8.432627041630473, 6.860813037153589 ], [ 1.6841891692126099, 8.586852994390773, 1.4822632860027674 ], [ 4.992770979212611, 0.6067820456092275, 9.129472923997234 ], [ 4.944369934429028, 0.761007998369525, 3.7509231728464116 ], [ 4.961237944727679, 8.344085977260882, 9.160677195505958 ], [ 4.804169508118277, 8.564811098976627, 3.587109724980955 ], [ 1.7042495639280935, 7.957982673673484, 5.640590495936797 ], [ 1.6357392235898767, 7.973971502086609, 0.32368770900399124 ], [ 1.705389635048183, 7.515687959386386, 7.810868686759382 ], [ 1.7489712010524099, 7.875735370103944, 2.562352065499972 ], [ 6.224939981080479, 6.2499233555903935, 6.477391476399881 ], [ 3.7397714109555262, 6.218223482012351, 6.288861922861255 ], [ 6.160520702150327, 6.138349347127924, 1.2599323682285837 ], [ 3.6968706849161608, 6.13613037261428, 1.3322011687572706 ], [ 1.6275047590095124, 5.234711253136219, 9.877040759687734 ], [ 1.7317445404855552, 5.182409465075235, 4.555842641571568 ], [ 4.868567545953208, 5.1566989037127735, 8.312415735151628 ], [ 4.93549142131353, 4.831703638226544, 3.1071798114824674 ], [ 1.6269096113135297, 4.361931401773456, 7.504556398517533 ], [ 1.559985735953208, 4.036936136287225, 2.299320474848371 ], [ 5.0403263504855556, 4.011225574924764, 6.0558935684284325 ], [ 4.936086569009513, 3.9589237868637794, 0.7346954503122656 ], [ 2.851938892150327, 3.0552856928720753, 9.351803841771417 ], [ 0.38828887491616104, 3.0575046673857194, 9.279535041242728 ], [ 2.9163581710804785, 2.9437116844096054, 4.134344733600119 ], [ 0.43118960095552605, 2.9754115579876492, 4.322874287138744 ], [ 5.05755301105241, 1.317899669896055, 8.049384144500028 ], [ 5.013971445048183, 1.677947080613613, 2.800867523240619 ], [ 4.944321033589877, 1.21966353791339, 10.288048500996009 ], [ 5.012831373928093, 1.2356523663265153, 4.971145714063203 ], [ 1.4955876981182765, 0.6288239410233735, 7.024626485019044 ], [ 1.6526561347276791, 0.8495490627391187, 1.4510590144940418 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.06599247, 0, 0 ], [ 0, 0.10231068, 0.08033122 ], [ 0, 0.0803314, 0.14817517 ] ]
-328.724062
-356.984062
[ [ -0.00139943, 0.00249484, 0.00034971 ], [ -0.00162554, 0.00064288, -0.00095299 ], [ -0.00249108, 0.0024774, -0.00002436 ], [ 0.00139639, 0.00037685, -0.00000571 ], [ 0.00090574, -0.00134, -0.00160929 ], [ 0.00090574, 0.00134, 0.00160929 ], [ -0.00249108, -0.0024774, 0.00002436 ], [ 0.00139639, -0.00037685, 0.00000571 ], [ -0.00162554, -0.00064288, 0.00095299 ], [ -0.00139943, -0.00249484, -0.00034971 ], [ -0.00582633, 0.00120645, 0.00535654 ], [ 0.00458642, 0.00448907, -0.00101468 ], [ 0.00458642, -0.00448907, 0.00101468 ], [ -0.00582633, -0.00120645, -0.00535654 ], [ 0.00998887, 0.01039166, 0.00225463 ], [ -0.00288715, 0.00401216, 0.0028651 ], [ -0.00288715, -0.00401216, -0.0028651 ], [ 0.00998887, -0.01039166, -0.00225463 ], [ -0.00118652, -0.01396598, -0.00328544 ], [ -0.00175138, 0.00065455, 0.01139514 ], [ -0.00175138, -0.00065455, -0.01139514 ], [ -0.00118652, 0.01396598, 0.00328544 ], [ 0.00006519, 0.00663663, -0.00785286 ], [ -0.00261488, -0.01174804, -0.00121306 ], [ 0.00288239, 0.00052041, -0.00238388 ], [ -0.00059463, 0.00073509, -0.00405405 ], [ 0.00292266, 0.00198392, 0.00649515 ], [ 0.00090681, 0.00188542, -0.00134287 ], [ -0.00534735, -0.00815113, 0.00055702 ], [ -0.00120377, 0.00068011, -0.00324901 ], [ 0.0021514, 0.0044212, -0.00456847 ], [ -0.00204249, 0.00172954, -0.00562381 ], [ -0.00038587, 0.00058704, 0.00461417 ], [ 0.00355123, 0.00962454, 0.00385062 ], [ 0.00016381, 0.003312, -0.00215287 ], [ -0.00016449, -0.00779545, 0.00650993 ], [ -0.00016449, 0.00779545, -0.00650993 ], [ 0.00016381, -0.003312, 0.00215287 ], [ 0.00355123, -0.00962454, -0.00385062 ], [ -0.00038587, -0.00058704, -0.00461417 ], [ 0.0021514, -0.0044212, 0.00456847 ], [ -0.00204249, -0.00172954, 0.00562381 ], [ -0.00534735, 0.00815113, -0.00055702 ], [ -0.00120377, -0.00068011, 0.00324901 ], [ 0.00090681, -0.00188542, 0.00134287 ], [ 0.00292266, -0.00198392, -0.00649515 ], [ -0.00059463, -0.00073509, 0.00405405 ], [ 0.00288239, -0.00052041, 0.00238388 ], [ -0.00261488, 0.01174804, 0.00121306 ], [ 0.00006519, -0.00663663, 0.00785286 ] ]
pbe
true
4
agm005266099-pbe-74
74
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61717298, 0, 0 ], [ 0, 9.03509387, 0.08642492 ], [ 0, 0.15860854, 10.5253394 ] ]
agm005266099
[ [ 4.966978544287272, 8.466634531603658, 6.571351277015117 ], [ 5.048420790344948, 8.232503506079262, 1.282889294098036 ], [ 6.573128679614742, 6.708970859387749, 9.295697528607866 ], [ 3.325452075804505, 6.729861923249992, 9.386781511226244 ], [ 3.44164453811011, 6.730771589142445, 3.890780247716657 ], [ 0.1330580481101102, 2.4629308208575558, 6.720984072283343 ], [ 3.2645421896147413, 2.484731550612252, 1.3160667913921331 ], [ 0.016865585804504802, 2.4638404867500094, 1.224982808773756 ], [ 1.7398343003449475, 0.9611989039207396, 9.328875025901965 ], [ 1.6583920542872717, 0.7270678783963427, 4.040413042984884 ], [ 1.6306111769653375, 5.9519015501026304, 6.356575758824992 ], [ 1.5911895012804473, 5.941438713760624, 1.356095433477353 ], [ 4.899775991280447, 3.2522636962393774, 9.255668886522647 ], [ 4.939197666965338, 3.2418008598973698, 4.255188561175009 ], [ 4.962085144868562, 5.383916340324282, 6.781094838798136 ], [ 4.943398314544772, 5.236926613520592, 1.5870813797698504 ], [ 1.6348118245447716, 3.956775796479408, 9.024682940230148 ], [ 1.6534986548685617, 3.8097860696757193, 3.8306694812018636 ], [ 1.6356988565827406, 8.43254755919099, 6.8609368421206955 ], [ 1.6841171083077795, 8.586862938051706, 1.482537459018411 ], [ 4.99270359830778, 0.6068394719482951, 9.12922686098159 ], [ 4.944285346582741, 0.7611548508090097, 3.7508274778793056 ], [ 4.961237087979445, 8.344231296535769, 9.160279040446259 ], [ 4.804076450491793, 8.564906023406081, 3.586944965201658 ], [ 1.7042603122327378, 7.95805795705435, 5.64065145285999 ], [ 1.6357144731109734, 7.9741597140661575, 0.3237324792537904 ], [ 1.7054216260907278, 7.515759848164512, 7.811035191522007 ], [ 1.7490183408956193, 7.87573260514011, 2.562535441958854 ], [ 6.225045595519531, 6.250016395890787, 6.477330167961355 ], [ 3.7397862296037454, 6.218258053081431, 6.28877035900792 ], [ 6.1604693322967385, 6.138417056012863, 1.2597186957088224 ], [ 3.6969502911763645, 6.136105472914203, 1.3320876422418824 ], [ 1.6274468448463018, 5.2346797709121935, 9.877116978231264 ], [ 1.7319187056828118, 5.18238452444711, 4.5559416612608645 ], [ 4.868590049086465, 5.156942588111012, 8.312393118900417 ], [ 4.935493175015944, 4.83158213001225, 3.107147717046414 ], [ 1.6269066850159444, 4.362120279987751, 7.504616602953585 ], [ 1.560003559086465, 4.036759821888989, 2.299371201099584 ], [ 5.040505195682813, 4.0113178855528915, 6.055822658739135 ], [ 4.936033334846302, 3.9590226390878067, 0.734647341768736 ], [ 2.851882842296739, 3.055285353987137, 9.352045624291177 ], [ 0.3883638011763642, 3.057596937085798, 9.279676677758118 ], [ 2.9164591055195315, 2.9436860141092134, 4.1344341520386445 ], [ 0.4311997396037452, 2.97544435691857, 4.32299396099208 ], [ 5.057604830895619, 1.317969804859891, 8.049228878041147 ], [ 5.014008116090728, 1.677942561835488, 2.800729128477994 ], [ 4.944300963110973, 1.2195426959338425, 10.288031840746209 ], [ 5.012846802232738, 1.2356444529456514, 4.971112867140011 ], [ 1.4954899604917933, 0.6287963865939192, 7.024819354798343 ], [ 1.6526505979794448, 0.8494711134642332, 1.4514852795537412 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.06503155, 0, 0 ], [ 0, 0.06351359, 0.05820211 ], [ 0, 0.05820209, 0.08036073 ] ]
-328.72409
-356.98409
[ [ -0.00214798, 0.00266098, -0.00031576 ], [ -0.00220959, 0.00051945, -0.00153816 ], [ -0.00246049, 0.00253359, 0.00020776 ], [ 0.00154039, 0.00021872, 0.00008268 ], [ 0.00149168, -0.00161427, -0.00161592 ], [ 0.00149168, 0.00161427, 0.00161592 ], [ -0.00246049, -0.00253359, -0.00020776 ], [ 0.00154039, -0.00021872, -0.00008268 ], [ -0.00220959, -0.00051945, 0.00153816 ], [ -0.00214798, -0.00266098, 0.00031576 ], [ -0.00466828, 0.00031916, 0.0044953 ], [ 0.00401624, 0.00330897, -0.00128647 ], [ 0.00401624, -0.00330897, 0.00128647 ], [ -0.00466828, -0.00031916, -0.0044953 ], [ 0.00761577, 0.00527837, 0.00196377 ], [ -0.00142934, 0.00290717, -0.00042285 ], [ -0.00142934, -0.00290717, 0.00042285 ], [ 0.00761577, -0.00527837, -0.00196377 ], [ -0.00036408, -0.0035519, -0.00193999 ], [ -0.00016719, 0.00241815, 0.00594923 ], [ -0.00016719, -0.00241815, -0.00594923 ], [ -0.00036408, 0.0035519, 0.00193999 ], [ -0.00073675, 0.0062797, -0.00649846 ], [ -0.00225855, -0.00492429, 0.0013765 ], [ 0.00238457, -0.00000927, -0.00067418 ], [ -0.00073322, 0.00122776, 0.00107204 ], [ 0.00247194, 0.00020092, 0.00495222 ], [ 0.00029194, -0.0008724, -0.00138347 ], [ -0.00508536, -0.00671603, 0.00030391 ], [ -0.00009955, 0.00145148, -0.00303296 ], [ 0.00356716, 0.00395426, -0.00232214 ], [ -0.00493007, 0.00360633, -0.00427052 ], [ 0.00014226, 0.0023783, 0.00469034 ], [ 0.00298202, 0.00676387, 0.0014477 ], [ 0.00056985, 0.00174774, -0.00269409 ], [ 0.00021662, -0.00669611, 0.00701979 ], [ 0.00021662, 0.00669611, -0.00701979 ], [ 0.00056985, -0.00174774, 0.00269409 ], [ 0.00298202, -0.00676387, -0.0014477 ], [ 0.00014226, -0.0023783, -0.00469034 ], [ 0.00356716, -0.00395426, 0.00232214 ], [ -0.00493007, -0.00360633, 0.00427052 ], [ -0.00508536, 0.00671603, -0.00030391 ], [ -0.00009955, -0.00145148, 0.00303296 ], [ 0.00029194, 0.0008724, 0.00138347 ], [ 0.00247194, -0.00020092, -0.00495222 ], [ -0.00073322, -0.00122776, -0.00107204 ], [ 0.00238457, 0.00000927, 0.00067418 ], [ -0.00225855, 0.00492429, -0.0013765 ], [ -0.00073675, -0.0062797, 0.00649846 ] ]
pbe
true
4
agm005266099-pbe-75
75
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61718383, 0, 0 ], [ 0, 9.03519386, 0.08640504 ], [ 0, 0.15858662, 10.52539189 ] ]
agm005266099
[ [ 4.966739139660898, 8.466799653719022, 6.571126850206119 ], [ 5.048225060326829, 8.232605016489831, 1.2827881088358684 ], [ 6.573119936704192, 6.709145438400407, 9.29569617803149 ], [ 3.3254394635466946, 6.729886402308622, 9.386805655482275 ], [ 3.441831425946906, 6.730772447986631, 3.8908281230975783 ], [ 0.13323951094690542, 2.4630080320133696, 6.720968806902422 ], [ 3.2645280217041917, 2.484635041599593, 1.3161007519685095 ], [ 0.016847548546694898, 2.463894077691379, 1.224991274517723 ], [ 1.7396331453268292, 0.9611754635101676, 9.32900882116413 ], [ 1.6581472246608984, 0.726980826280977, 4.04067007979388 ], [ 1.6306317832026689, 5.952094172766926, 6.356492190641577 ], [ 1.5913096314957622, 5.941552127921098, 1.356046535506477 ], [ 4.899901546495761, 3.2522283520789017, 9.255750394493523 ], [ 4.939223698202669, 3.2416863072330737, 4.255304739358423 ], [ 4.962221786775673, 5.384150660357447, 6.78105576938117 ], [ 4.943422168999128, 5.23695985910552, 1.587129990094506 ], [ 1.6348302539991273, 3.9568206208944794, 9.024666939905494 ], [ 1.6536298717756721, 3.8096298196425535, 3.8307411606188295 ], [ 1.6355953327935517, 8.432455460755817, 6.861080357760618 ], [ 1.6840335154601818, 8.586874323774019, 1.4828552764379896 ], [ 4.992625430460182, 0.6069061562259804, 9.12894165356201 ], [ 4.944187247793552, 0.7613250192441833, 3.7507165722393827 ], [ 4.961236157244194, 8.344399738369228, 9.159817519763774 ], [ 4.803968659232984, 8.565015994823609, 3.5867540879922717 ], [ 1.704272701578943, 7.958145256981902, 5.6407220852511655 ], [ 1.6356857235246698, 7.974377798759251, 0.3237843548991672 ], [ 1.7054587656086324, 7.515843092043346, 7.811228271110249 ], [ 1.749073021263192, 7.875729273255095, 2.562747948940219 ], [ 6.225168096168434, 6.250124251118942, 6.477259061473092 ], [ 3.73980341232732, 6.218298163862122, 6.288664262720667 ], [ 6.160409820678199, 6.138495470399262, 1.2594709801580846 ], [ 3.6970425748713156, 6.136076675438916, 1.3319560867784122 ], [ 1.6273796358657389, 5.234643362495966, 9.877205361365831 ], [ 1.7321205241809532, 5.182355608111854, 4.556056447964109 ], [ 4.868616096894067, 5.157225038743744, 8.312366869886942 ], [ 4.935495179801817, 4.83144126223292, 3.107110566082124 ], [ 1.6269032648018171, 4.36233921776708, 7.504686363917876 ], [ 1.5600241818940668, 4.036555441256255, 2.2994300601130586 ], [ 5.040712439180954, 4.0114248718881464, 6.055740482035891 ], [ 4.935971550865738, 3.959137117504034, 0.7345915686341694 ], [ 2.8518179056781983, 3.0552850096007385, 9.352325949841916 ], [ 0.3884506598713156, 3.0577038045610836, 9.279840843221587 ], [ 2.9165761811684336, 2.9436562288810584, 4.134537868526907 ], [ 0.4312114973273203, 2.975482316137878, 4.323132667279332 ], [ 5.057664936263192, 1.3180512067449055, 8.04904898105978 ], [ 5.014050680608633, 1.6779373879566541, 2.8005686588897505 ], [ 4.94427763852467, 1.2194026812407488, 10.288012575100833 ], [ 5.012864616578943, 1.2356352230180991, 4.971074844748834 ], [ 1.495376744232984, 0.6287644851763914, 7.0250428420077276 ], [ 1.6526442422441936, 0.8493807416307705, 1.4519794102362256 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.06187081, 0, 0 ], [ 0, 0.02076634, 0.03129854 ], [ 0, 0.03129851, 0.00455254 ] ]
-328.724104
-356.984104
[ [ -0.00208617, 0.00258592, -0.0000585 ], [ -0.00211781, 0.00036575, -0.00182948 ], [ -0.00241096, 0.0022141, 0.00062806 ], [ 0.00179277, 0.00017073, 0.00021318 ], [ 0.00147409, -0.00173759, -0.00182447 ], [ 0.00147409, 0.00173759, 0.00182447 ], [ -0.00241096, -0.0022141, -0.00062806 ], [ 0.00179277, -0.00017073, -0.00021318 ], [ -0.00211781, -0.00036575, 0.00182948 ], [ -0.00208617, -0.00258592, 0.0000585 ], [ -0.00387741, -0.00200163, 0.00480275 ], [ 0.00271336, 0.00183604, -0.0013432 ], [ 0.00271336, -0.00183604, 0.0013432 ], [ -0.00387741, 0.00200163, -0.00480275 ], [ 0.00483605, -0.00061427, 0.00160103 ], [ 0.00023806, 0.00164854, -0.00427391 ], [ 0.00023806, -0.00164854, 0.00427391 ], [ 0.00483605, 0.00061427, -0.00160103 ], [ 0.00054641, 0.00847495, -0.00030576 ], [ 0.00159104, 0.00444693, -0.00029225 ], [ 0.00159104, -0.00444693, 0.00029225 ], [ 0.00054641, -0.00847495, 0.00030576 ], [ -0.00170722, 0.00596357, -0.006009 ], [ -0.00191709, 0.00314277, 0.0039844 ], [ 0.00174455, -0.00073738, 0.00144133 ], [ -0.00094388, 0.00184913, 0.00719312 ], [ 0.00195001, -0.00172237, 0.00331365 ], [ -0.00039247, -0.00407598, -0.00111371 ], [ -0.00465208, -0.00496365, -0.00019675 ], [ 0.00130865, 0.0022557, -0.00295062 ], [ 0.00514593, 0.0034484, 0.00004582 ], [ -0.00810439, 0.0056747, -0.00283535 ], [ 0.000689, 0.00436597, 0.0047773 ], [ 0.0024922, 0.00327077, -0.00120471 ], [ 0.00108701, 0.00020833, -0.00340444 ], [ 0.00060034, -0.00554334, 0.00759145 ], [ 0.00060034, 0.00554334, -0.00759145 ], [ 0.00108701, -0.00020833, 0.00340444 ], [ 0.0024922, -0.00327077, 0.00120471 ], [ 0.000689, -0.00436597, -0.0047773 ], [ 0.00514593, -0.0034484, -0.00004582 ], [ -0.00810439, -0.0056747, 0.00283535 ], [ -0.00465208, 0.00496365, 0.00019675 ], [ 0.00130865, -0.0022557, 0.00295062 ], [ -0.00039247, 0.00407598, 0.00111371 ], [ 0.00195001, 0.00172237, -0.00331365 ], [ -0.00094388, -0.00184913, -0.00719312 ], [ 0.00174455, 0.00073738, -0.00144133 ], [ -0.00191709, -0.00314277, -0.0039844 ], [ -0.00170722, -0.00596357, 0.006009 ] ]
pbe
true
4
agm005266099-pbe-76
76
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61718817, 0, 0 ], [ 0, 9.03523392, 0.08639707 ], [ 0, 0.15857784, 10.52541291 ] ]
agm005266099
[ [ 4.966643271708035, 8.466865770496643, 6.571036887547214 ], [ 5.048146649022872, 8.23264567639267, 1.28274753664149 ], [ 6.573116439522049, 6.7092153603882405, 9.295695603936355 ], [ 3.3254344318613605, 6.729896229489907, 9.386815300280974 ], [ 3.4419063400605614, 6.730772726182305, 3.8908473099511425 ], [ 0.13331225506056119, 2.463039033817694, 6.720962670048858 ], [ 3.2645223545220476, 2.484596399611759, 1.3161143760636442 ], [ 0.0168403468613598, 2.4639155305100924, 1.2249946797190259 ], [ 1.7395525640228715, 0.9611660836073304, 9.32906244335851 ], [ 1.6580491867080354, 0.726945989503356, 4.040773092452787 ], [ 1.6306399992453147, 5.952171273944169, 6.356458681570636 ], [ 1.5913577233929268, 5.9415975521725315, 1.3560269464223673 ], [ 4.899951808392927, 3.252214207827468, 9.255783033577632 ], [ 4.939234084245315, 3.24164048605583, 4.255351298429364 ], [ 4.962276523062771, 5.384244527479166, 6.781040126012145 ], [ 4.943431763732836, 5.236973156179303, 1.587149427171286 ], [ 1.634837678732836, 3.9568386038206964, 9.024660552828713 ], [ 1.6536824380627706, 3.809567232520833, 3.8307698539878547 ], [ 1.635553857008475, 8.432418582989179, 6.8611378888993695 ], [ 1.6840000120699692, 8.586878973951757, 1.482982496163829 ], [ 4.992594097069969, 0.6069327860482416, 9.128827483836172 ], [ 4.944147942008475, 0.7613931770108208, 3.750672091100631 ], [ 4.961235771707393, 8.344467159662038, 9.159632619638982 ], [ 4.803925423513864, 8.56506005592228, 3.5866775803979234 ], [ 1.7042777234981172, 7.958180227333205, 5.640750398517674 ], [ 1.6356742236612876, 7.974465197326229, 0.3238050488052004 ], [ 1.7054736479160815, 7.515876434026514, 7.811305569465308 ], [ 1.7490949463953018, 7.87572794102796, 2.562833131447316 ], [ 6.225217109765481, 6.250167502838864, 6.477230663728111 ], [ 3.739810298661274, 6.21831422581316, 6.288621783606654 ], [ 6.160385936560605, 6.138526932099714, 1.259371842207476 ], [ 3.6970796075378534, 6.1360650346307395, 1.3319034114220436 ], [ 1.6273527125062222, 5.234628751476941, 9.877240747490118 ], [ 1.7322013973410553, 5.1823440730148835, 4.556102426273228 ], [ 4.868626502799319, 5.157338137479677, 8.312356400548289 ], [ 4.9354959684762, 4.83138487276804, 3.1070957446723626 ], [ 1.6269018834762001, 4.362426887231959, 7.504714235327636 ], [ 1.5600324177993186, 4.036473622520323, 2.299453579451711 ], [ 5.040795482341055, 4.0114676869851165, 6.055707553726771 ], [ 4.935946797506222, 3.959183008523059, 0.7345692325098827 ], [ 2.8517918515606047, 3.055284827900287, 9.352438137792525 ], [ 0.3884855225378535, 3.05774672536926, 9.279906568577957 ], [ 2.9166230247654807, 2.9436442571611368, 4.134579316271888 ], [ 0.4312162136612736, 2.975497534186841, 4.323188196393345 ], [ 5.057689031395302, 1.3180838189720399, 8.048976848552684 ], [ 5.014067732916081, 1.6779353259734855, 2.800504410534692 ], [ 4.944268308661288, 1.2193465626737712, 10.2880049311948 ], [ 5.012871808498117, 1.235631532666795, 4.971059581482327 ], [ 1.4953313385138647, 0.62875170407772, 7.025132399602076 ], [ 1.652641686707393, 0.8493446003379623, 1.452177360361017 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.05850323, 0, 0 ], [ 0, 0.00672646, 0.02096178 ], [ 0, 0.02096206, -0.02187269 ] ]
-328.724106
-356.984106
[ [ -0.0019771, 0.00252157, 0.0001279 ], [ -0.00200615, 0.00030513, -0.00192398 ], [ -0.00238591, 0.00204164, 0.00081624 ], [ 0.00186244, 0.00016099, 0.00026692 ], [ 0.00135584, -0.00176906, -0.00193102 ], [ 0.00135584, 0.00176906, 0.00193102 ], [ -0.00238591, -0.00204164, -0.00081624 ], [ 0.00186244, -0.00016099, -0.00026692 ], [ -0.00200615, -0.00030513, 0.00192398 ], [ -0.0019771, -0.00252157, -0.0001279 ], [ -0.00354623, -0.00292113, 0.00497602 ], [ 0.00245205, 0.00137676, -0.0011765 ], [ 0.00245205, -0.00137676, 0.0011765 ], [ -0.00354623, 0.00292113, -0.00497602 ], [ 0.0036969, -0.00297404, 0.001438 ], [ 0.00090461, 0.00112775, -0.00580181 ], [ 0.00090461, -0.00112775, 0.00580181 ], [ 0.0036969, 0.00297404, -0.001438 ], [ 0.00090272, 0.0131721, 0.00040311 ], [ 0.00223488, 0.00522367, -0.00268004 ], [ 0.00223488, -0.00522367, 0.00268004 ], [ 0.00090272, -0.0131721, -0.00040311 ], [ -0.00214397, 0.00590501, -0.00581228 ], [ -0.00172733, 0.00633552, 0.00500637 ], [ 0.00146424, -0.00105629, 0.00232643 ], [ -0.00104701, 0.00211831, 0.00971078 ], [ 0.00176183, -0.00250266, 0.00263788 ], [ -0.00074471, -0.00546324, -0.00100442 ], [ -0.0044886, -0.00433171, -0.00047138 ], [ 0.00183759, 0.00249619, -0.00289658 ], [ 0.00584663, 0.00328899, 0.00108455 ], [ -0.00943573, 0.00656621, -0.00224407 ], [ 0.00092654, 0.00518042, 0.0047902 ], [ 0.00221902, 0.00186298, -0.00233302 ], [ 0.00121756, -0.00050795, -0.00377188 ], [ 0.00081988, -0.00505987, 0.00784992 ], [ 0.00081988, 0.00505987, -0.00784992 ], [ 0.00121756, 0.00050795, 0.00377188 ], [ 0.00221902, -0.00186298, 0.00233302 ], [ 0.00092654, -0.00518042, -0.0047902 ], [ 0.00584663, -0.00328899, -0.00108455 ], [ -0.00943573, -0.00656621, 0.00224407 ], [ -0.0044886, 0.00433171, 0.00047138 ], [ 0.00183759, -0.00249619, 0.00289658 ], [ -0.00074471, 0.00546324, 0.00100442 ], [ 0.00176183, 0.00250266, -0.00263788 ], [ -0.00104701, -0.00211831, -0.00971078 ], [ 0.00146424, 0.00105629, -0.00232643 ], [ -0.00172733, -0.00633552, -0.00500637 ], [ -0.00214397, -0.00590501, 0.00581228 ] ]
pbe
true
4
agm005266099-pbe-77
77
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6171519, 0, 0 ], [ 0, 9.03530919, 0.08640465 ], [ 0, 0.15858791, 10.52542312 ] ]
agm005266099
[ [ 4.9664188575152375, 8.467036485053995, 6.570889464387871 ], [ 5.047950969735264, 8.2327285630995, 1.2826671121246114 ], [ 6.5730328337649775, 6.709390786155175, 9.295699249732131 ], [ 3.3254306961190463, 6.729942585737593, 9.386828337731826 ], [ 3.442030603347681, 6.730762174592986, 3.8908584788260976 ], [ 0.133454653347681, 2.463134925407014, 6.720969291173901 ], [ 3.2644568837649777, 2.4845063138448253, 1.3161285202678679 ], [ 0.016854746119046998, 2.463954514262406, 1.224999432268172 ], [ 1.739375019735264, 0.9611685369004995, 9.329160657875388 ], [ 1.657842907515237, 0.7268606149460052, 4.040938305612128 ], [ 1.6305923510752138, 5.952280327759092, 6.356471488562092 ], [ 1.5914644040038048, 5.941702366935008, 1.3559873885686298 ], [ 4.900040354003805, 3.252194733064992, 9.25584038143137 ], [ 4.939168301075214, 3.2416167722409073, 4.255356281437907 ], [ 4.96239007075244, 5.384381748759665, 6.781030132134784 ], [ 4.943428423468434, 5.237019782893387, 1.5871076356241411 ], [ 1.634852473468434, 3.9568773171066134, 9.024720134375858 ], [ 1.6538141207524408, 3.8095153512403352, 3.8307976378652158 ], [ 1.6354854702191879, 8.432567600763203, 6.861244554990248 ], [ 1.683963982297449, 8.586971826647233, 1.4831774020336213 ], [ 4.992539932297448, 0.6069252733527659, 9.128650367966378 ], [ 4.944061420219188, 0.7613294992367955, 3.750583215009752 ], [ 4.961171654573094, 8.344694864546662, 9.159231534896678 ], [ 4.803795335391723, 8.565241053064833, 3.5866307348663486 ], [ 1.7042959755684268, 7.958243961135045, 5.64083684377019 ], [ 1.635628797729342, 7.97465117803682, 0.32399802222852403 ], [ 1.7055130021458749, 7.5159215176928535, 7.811473652601976 ], [ 1.7491099750959869, 7.875659234817735, 2.562975943289732 ], [ 6.2251950976174255, 6.250198949151111, 6.477174135208208 ], [ 3.7398236799052795, 6.218397044323663, 6.288507030443092 ], [ 6.160388630882877, 6.138635374984355, 1.2592298721524997 ], [ 3.6969825842167046, 6.136147516459991, 1.3317926213707691 ], [ 1.627309449674586, 5.2347056641630845, 9.87735781826763 ], [ 1.732359515290884, 5.182365806083536, 4.556148313352587 ], [ 4.86862966033577, 5.157547109293288, 8.312275972230545 ], [ 4.935476592030204, 4.8312271147672785, 3.10718689649075 ], [ 1.626900642030204, 4.362669985232721, 7.504640873509249 ], [ 1.560053710335771, 4.036349990706711, 2.299551797769455 ], [ 5.040935465290884, 4.011531293916463, 6.055679456647412 ], [ 4.935885399674586, 3.959191435836916, 0.7344699517323681 ], [ 2.8518126808828765, 3.0552617250156446, 9.3525978978475 ], [ 0.38840663421670496, 3.0577495835400095, 9.28003514862923 ], [ 2.9166191476174257, 2.9436981508488884, 4.13465363479179 ], [ 0.43124772990528, 2.9755000556763362, 4.323320739556907 ], [ 5.057685925095987, 1.3182378651822644, 8.048851826710267 ], [ 5.014088952145875, 1.6779755823071456, 2.8003541173980233 ], [ 4.944204747729342, 1.2192459219631802, 10.287829747771475 ], [ 5.012871925568427, 1.2356531388649559, 4.970990926229809 ], [ 1.4952193853917228, 0.6286560469351661, 7.025197035133651 ], [ 1.652595704573094, 0.8492022354533373, 1.4525962351033193 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.06920821, 0, 0 ], [ 0, 0.03730021, 0.04497486 ], [ 0, 0.04497469, -0.07539387 ] ]
-328.724128
-356.984128
[ [ -0.00202292, 0.00242217, 0.00042784 ], [ -0.00190948, 0.0004392, -0.00180718 ], [ -0.00220468, 0.00186836, 0.00070649 ], [ 0.00198961, 0.00022564, -0.00017665 ], [ 0.00104352, -0.00197497, -0.00166878 ], [ 0.00104352, 0.00197497, 0.00166878 ], [ -0.00220468, -0.00186836, -0.00070649 ], [ 0.00198961, -0.00022564, 0.00017665 ], [ -0.00190948, -0.0004392, 0.00180718 ], [ -0.00202292, -0.00242217, -0.00042784 ], [ -0.00237887, -0.00219144, 0.00422541 ], [ 0.0016344, 0.00066669, -0.00045594 ], [ 0.0016344, -0.00066669, 0.00045594 ], [ -0.00237887, 0.00219144, -0.00422541 ], [ -0.00297607, -0.00613527, -0.00255533 ], [ -0.00008485, -0.00048919, -0.00400054 ], [ -0.00008485, 0.00048919, 0.00400054 ], [ -0.00297607, 0.00613527, 0.00255533 ], [ 0.00296618, 0.00162691, -0.0001078 ], [ 0.0026314, -0.00078285, 0.00079263 ], [ 0.0026314, 0.00078285, -0.00079263 ], [ 0.00296618, -0.00162691, 0.0001078 ], [ -0.00233985, -0.00127454, -0.00517098 ], [ -0.00274803, -0.00181033, 0.00315161 ], [ 0.00086307, -0.00013878, 0.00417864 ], [ -0.00111233, 0.00134297, 0.00685393 ], [ 0.00090849, 0.00031829, -0.00052381 ], [ -0.00076419, -0.00529041, -0.00160792 ], [ -0.00067715, -0.00098757, -0.00127468 ], [ 0.00402873, 0.00159599, -0.00193698 ], [ 0.00307132, 0.00143032, 0.00262541 ], [ -0.00478619, 0.00431967, -0.00058729 ], [ 0.00104196, 0.00256717, 0.00264988 ], [ 0.00171419, 0.00013736, -0.00352691 ], [ 0.00141298, -0.00200761, -0.00033693 ], [ 0.00069874, -0.00048222, -0.00023928 ], [ 0.00069874, 0.00048222, 0.00023928 ], [ 0.00141298, 0.00200761, 0.00033693 ], [ 0.00171419, -0.00013736, 0.00352691 ], [ 0.00104196, -0.00256717, -0.00264988 ], [ 0.00307132, -0.00143032, -0.00262541 ], [ -0.00478619, -0.00431967, 0.00058729 ], [ -0.00067715, 0.00098757, 0.00127468 ], [ 0.00402873, -0.00159599, 0.00193698 ], [ -0.00076419, 0.00529041, 0.00160792 ], [ 0.00090849, -0.00031829, 0.00052381 ], [ -0.00111233, -0.00134297, -0.00685393 ], [ 0.00086307, 0.00013878, -0.00417864 ], [ -0.00274803, 0.00181033, -0.00315161 ], [ -0.00233985, 0.00127454, 0.00517098 ] ]
pbe
true
4
agm005266099-pbe-78
78
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61712432, 0, 0 ], [ 0, 9.03536641, 0.08641042 ], [ 0, 0.15859556, 10.52543087 ] ]
agm005266099
[ [ 4.966248213661342, 8.467166351753283, 6.570777358996643 ], [ 5.0478022857680465, 8.232791559166662, 1.2826059881353284 ], [ 6.572969241981289, 6.709524263302163, 9.295702007668304 ], [ 3.3254278202955727, 6.72997779673119, 9.38683833672593 ], [ 3.442125042638338, 6.730754208952207, 3.89086705080813 ], [ 0.1335628826383376, 2.463207761047794, 6.720974239191869 ], [ 3.2644070819812883, 2.484437706697836, 1.3161392823316942 ], [ 0.0168656602955728, 2.463984173268809, 1.2250029532740716 ], [ 1.7392401257680465, 0.9611704108333365, 9.32923530186467 ], [ 1.6576860536613425, 0.7267956182467168, 4.0410639310033565 ], [ 1.6305561086343152, 5.952363127985126, 6.356481313915411 ], [ 1.591545447746944, 5.941782027833089, 1.3559572662246637 ], [ 4.9001076077469445, 3.2521799421669124, 9.255884023775335 ], [ 4.939118268634315, 3.241598842014874, 4.255359976084589 ], [ 4.962476386627699, 5.384486077517822, 6.781022570090521 ], [ 4.9434258842241485, 5.237055271049128, 1.5870759077819985 ], [ 1.6348637242241488, 3.9569066989508723, 9.024765382218 ], [ 1.6539142266276994, 3.8094758924821774, 3.830818719909478 ], [ 1.6354333924568578, 8.43268082815903, 6.861325699119518 ], [ 1.683936649037485, 8.5870424168488, 1.48332559721108 ], [ 4.992498809037484, 0.6069195531512, 9.12851569278892 ], [ 4.943995552456857, 0.7612811418409686, 3.7505155908804806 ], [ 4.961122853848043, 8.34486800887663, 9.158926525714305 ], [ 4.8036964372607605, 8.565378610121732, 3.586595116588867 ], [ 1.7043098484213604, 7.958292404264262, 5.640902641955963 ], [ 1.635594254749077, 7.97479259159829, 0.3241446571282608 ], [ 1.7055428833671487, 7.515955715941944, 7.811601454647428 ], [ 1.7491214775151025, 7.875607059563802, 2.5630846083930794 ], [ 6.225178349079058, 6.2502228355056815, 6.477131245194502 ], [ 3.7398338992684326, 6.218460054912495, 6.28841973905457 ], [ 6.160390680403127, 6.13871775775856, 1.2591219416141133 ], [ 3.696908878489565, 6.136210230814451, 1.3317084428961146 ], [ 1.62727659565008, 5.234764181305895, 9.877446784776291 ], [ 1.7324797407065182, 5.182382383307998, 4.556183130225354 ], [ 4.8686319986652435, 5.157705888605373, 8.312214864955946 ], [ 4.93546177807757, 4.831107209505641, 3.1072562073809005 ], [ 1.6268996180775697, 4.3628547604943595, 7.504585082619099 ], [ 1.5600698386652434, 4.036256081394626, 2.2996264250440523 ], [ 5.041041900706518, 4.011579586692002, 6.055658159774646 ], [ 4.93583875565008, 3.9591977886941043, 0.7343945052237086 ], [ 2.8518285204031266, 3.0552442122414396, 9.352719348385886 ], [ 0.3883467184895648, 3.057751739185549, 9.280132847103886 ], [ 2.9166161890790576, 2.9437391344943182, 4.134710044805497 ], [ 0.43127173926843204, 2.975501915087505, 4.3234215509454295 ], [ 5.057683637515103, 1.3183549104361976, 8.04875668160692 ], [ 5.014105043367149, 1.6780062540580556, 2.8002398353525715 ], [ 4.944156414749077, 1.219169378401709, 10.287696632871738 ], [ 5.01287200842136, 1.2356695657357382, 4.9709386480440365 ], [ 1.49513427726076, 0.6285833598782681, 7.025246173411133 ], [ 1.6525606938480433, 0.8490939611233717, 1.4529147642856937 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.07620665, 0, 0 ], [ 0, 0.0620439, 0.06342654 ], [ 0, 0.06342643, -0.11352837 ] ]
-328.724134
-356.984134
[ [ -0.00204192, 0.00229806, 0.00059607 ], [ -0.00181525, 0.00053937, -0.00170716 ], [ -0.00202293, 0.00169464, 0.00060513 ], [ 0.00202164, 0.00026144, -0.00051229 ], [ 0.00076469, -0.00208552, -0.00143129 ], [ 0.00076469, 0.00208552, 0.00143129 ], [ -0.00202293, -0.00169464, -0.00060513 ], [ 0.00202164, -0.00026144, 0.00051229 ], [ -0.00181525, -0.00053937, 0.00170716 ], [ -0.00204192, -0.00229806, -0.00059607 ], [ -0.00116925, -0.00134912, 0.00322778 ], [ 0.00093962, 0.00008317, 0.00035944 ], [ 0.00093962, -0.00008317, -0.00035944 ], [ -0.00116925, 0.00134912, -0.00322778 ], [ -0.00807208, -0.0085581, -0.00559623 ], [ -0.00083703, -0.00174023, -0.00260855 ], [ -0.00083703, 0.00174023, 0.00260855 ], [ -0.00807208, 0.0085581, 0.00559623 ], [ 0.00453478, -0.00714785, -0.00049327 ], [ 0.00290879, -0.00534267, 0.00339976 ], [ 0.00290879, 0.00534267, -0.00339976 ], [ 0.00453478, 0.00714785, 0.00049327 ], [ -0.00254303, -0.00661167, -0.00469557 ], [ -0.00350634, -0.00795389, 0.0017971 ], [ 0.00041201, 0.00053532, 0.00563551 ], [ -0.00117302, 0.00082579, 0.00482722 ], [ 0.00029431, 0.00237193, -0.00290517 ], [ -0.00083795, -0.00537361, -0.00208868 ], [ 0.00218284, 0.00147459, -0.00190969 ], [ 0.00566417, 0.00087885, -0.00118823 ], [ 0.00104672, 0.00005381, 0.00386373 ], [ -0.00138913, 0.00270781, 0.00066267 ], [ 0.00115718, 0.00061107, 0.0010411 ], [ 0.00129627, -0.00116873, -0.00453689 ], [ 0.00151575, -0.0032464, 0.00222115 ], [ 0.00066916, 0.00298586, -0.00635121 ], [ 0.00066916, -0.00298586, 0.00635121 ], [ 0.00151575, 0.0032464, -0.00222115 ], [ 0.00129627, 0.00116873, 0.00453689 ], [ 0.00115718, -0.00061107, -0.0010411 ], [ 0.00104672, -0.00005381, -0.00386373 ], [ -0.00138913, -0.00270781, -0.00066267 ], [ 0.00218284, -0.00147459, 0.00190969 ], [ 0.00566417, -0.00087885, 0.00118823 ], [ -0.00083795, 0.00537361, 0.00208868 ], [ 0.00029431, -0.00237193, 0.00290517 ], [ -0.00117302, -0.00082579, -0.00482722 ], [ 0.00041201, -0.00053532, -0.00563551 ], [ -0.00350634, 0.00795389, -0.0017971 ], [ -0.00254303, 0.00661167, 0.00469557 ] ]
pbe
true
4
agm005266099-pbe-79
79
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61528742, 0, 0 ], [ 0, 9.01793952, 0.02614658 ], [ 0, 0.08890456, 10.48588264 ] ]
agm005266099
[ [ 4.964141647220012, 8.39656480602159, 6.464815724784447 ], [ 5.021463245020061, 8.22686301794315, 1.3145681367248385 ], [ 6.582583622040368, 6.693322966671644, 9.234244299898497 ], [ 3.3271412112244625, 6.7029664368660935, 9.261676021313722 ], [ 3.384115440282087, 6.6907396580080825, 3.875378810776824 ], [ 0.076471730282087, 2.416104421991919, 6.636650409223176 ], [ 3.2749399120403684, 2.4135211133283563, 1.2777849201015021 ], [ 0.0194975012244628, 2.4038776431339066, 1.2503531986862795 ], [ 1.7138195350200607, 0.8799810620568497, 9.197461083275162 ], [ 1.6564979372200126, 0.7102792739784088, 4.047213495215552 ], [ 1.6051947956089316, 5.893627801803054, 6.317094650994582 ], [ 1.598648108719477, 5.917969021753856, 1.280580705162256 ], [ 4.9062918187194775, 3.1888750582461443, 9.231448514837744 ], [ 4.912838505608931, 3.2132162781969473, 4.194934569005419 ], [ 4.955409070908367, 5.329606702739174, 6.7691343605191685 ], [ 4.949227614037371, 5.215436303423903, 1.5666867636066386 ], [ 1.641583904037371, 3.891407776576097, 8.94534245639336 ], [ 1.6477653609083673, 3.7772373772608274, 3.742894859480832 ], [ 1.6474175290958237, 8.41516063375603, 6.702895213429337 ], [ 1.6896352349642765, 8.548310150894288, 1.4179002352705965 ], [ 4.997278944964276, 0.5585339291057136, 9.094128984729403 ], [ 4.955061239095824, 0.691683446243972, 3.809134006570663 ], [ 4.955611961773538, 8.285487045597897, 9.027678871287655 ], [ 4.84506124758295, 8.454689822297672, 3.6953399247130965 ], [ 1.7294308194967707, 7.850984174578891, 5.521919927322682 ], [ 1.636596043475565, 7.965023901026872, 0.24969000126889002 ], [ 1.6722638871166018, 7.578644609765715, 7.719699402616461 ], [ 1.7675829020226397, 7.813052794273542, 2.485477803852952 ], [ 6.212323206722251, 6.202752138253195, 6.46139715405129 ], [ 3.719518847738236, 6.1657192502755676, 6.319267759258272 ], [ 6.172994396870113, 6.104203707530977, 1.233406047050764 ], [ 3.713969680038843, 6.111530056915274, 1.2610908839988952 ], [ 1.6477495503714337, 5.201601661320318, 9.746531056524057 ], [ 1.7199149931545972, 5.127256459272614, 4.504504547129439 ], [ 4.891349141342307, 5.087320584464571, 8.296624566382903 ], [ 4.913349073492007, 4.843808857870832, 3.1010879990089637 ], [ 1.6057053634920073, 4.263035222129168, 7.410941220991036 ], [ 1.583705431342307, 4.01952349553543, 2.2154046536170955 ], [ 5.027558703154598, 3.9795876207273877, 6.007524672870561 ], [ 4.955393260371433, 3.905242418679683, 0.7654981634759406 ], [ 2.865350686870113, 3.0026403724690245, 9.278623172949235 ], [ 0.40632597003884335, 2.9953140230847266, 9.250938336001106 ], [ 2.904679496722252, 2.9040919417468047, 4.05063206594871 ], [ 0.4118751377382362, 2.9411248297244335, 4.1927614607417265 ], [ 5.0752266120226395, 1.2937912857264586, 8.026551416147047 ], [ 4.979907597116601, 1.5281994702342858, 2.7923298173835382 ], [ 4.944239753475565, 1.141820178973128, 10.262339218731109 ], [ 5.0370745294967705, 1.2558599054211088, 4.990109292677317 ], [ 1.5374175375829506, 0.6521542577023296, 6.816689295286904 ], [ 1.6479682517735388, 0.8213570344021032, 1.4843503487123437 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 1.73778302, 0, 0 ], [ 0, 3.25083323, 1.38028791 ], [ 0, 1.38028793, -0.09527891 ] ]
-328.654306
-356.914306
[ [ 0.00317251, 0.00689118, 0.0096031 ], [ 0.01738551, -0.01947292, 0.00115959 ], [ -0.00634437, -0.05471083, 0.00115287 ], [ -0.00978234, -0.04544638, 0.04243821 ], [ 0.03756623, -0.00958474, -0.01772016 ], [ 0.03756623, 0.00958474, 0.01772016 ], [ -0.00634437, 0.05471083, -0.00115287 ], [ -0.00978234, 0.04544638, -0.04243821 ], [ 0.01738551, 0.01947292, -0.00115959 ], [ 0.00317251, -0.00689118, -0.0096031 ], [ 0.05323948, -0.04772169, -0.0894955 ], [ 0.09584754, -0.04499191, 0.023909 ], [ 0.09584754, 0.04499191, -0.023909 ], [ 0.05323948, 0.04772169, 0.0894955 ], [ -0.04852584, 0.00300267, -0.04308184 ], [ -0.03951235, 0.03662126, 0.04918366 ], [ -0.03951235, -0.03662126, -0.04918366 ], [ -0.04852584, -0.00300267, 0.04308184 ], [ -0.01700264, 0.02639433, -0.09128046 ], [ -0.02052775, -0.02857764, 0.25028696 ], [ -0.02052775, 0.02857764, -0.25028696 ], [ -0.01700264, -0.02639433, 0.09128046 ], [ 0.01681506, -0.11918362, 0.02678823 ], [ -0.01023776, 0.07091308, -0.08278948 ], [ -0.03066486, -0.00063248, -0.01071663 ], [ -0.0049664, -0.06114671, -0.15675019 ], [ 0.01806117, -0.10008136, 0.07769782 ], [ 0.00791074, 0.09404771, -0.09854075 ], [ 0.09197964, 0.05969206, -0.03593798 ], [ -0.0608023, 0.0339231, -0.05674432 ], [ -0.0487862, 0.07689277, -0.0057894 ], [ -0.01474938, 0.00134766, 0.01824179 ], [ -0.02368448, 0.04068854, 0.06345753 ], [ -0.00209073, 0.10659811, 0.07379258 ], [ -0.00282864, -0.02886672, 0.004867 ], [ -0.00147184, -0.04267053, -0.0969814 ], [ -0.00147184, 0.04267053, 0.0969814 ], [ -0.00282864, 0.02886672, -0.004867 ], [ -0.00209073, -0.10659811, -0.07379258 ], [ -0.02368448, -0.04068854, -0.06345753 ], [ -0.0487862, -0.07689277, 0.0057894 ], [ -0.01474938, -0.00134766, -0.01824179 ], [ 0.09197964, -0.05969206, 0.03593798 ], [ -0.0608023, -0.0339231, 0.05674432 ], [ 0.00791074, -0.09404771, 0.09854075 ], [ 0.01806117, 0.10008136, -0.07769782 ], [ -0.0049664, 0.06114671, 0.15675019 ], [ -0.03066486, 0.00063248, 0.01071663 ], [ -0.01023776, -0.07091308, 0.08278948 ], [ 0.01681506, 0.11918362, -0.02678823 ] ]
pbe
true
4
agm005266099-pbe-8
8
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61702684, 0, 0 ], [ 0, 9.03550626, 0.08649031 ], [ 0, 0.15869246, 10.52528585 ] ]
agm005266099
[ [ 4.965967609709625, 8.467477159919715, 6.570630178483265 ], [ 5.047549992344279, 8.232950415366961, 1.2825559394012036 ], [ 6.572797044514998, 6.7098374467319415, 9.2956333658083 ], [ 3.325425018686867, 6.73015463670494, 9.386758244031128 ], [ 3.4422130279426675, 6.730796724923651, 3.8908513579346624 ], [ 0.1336996079426676, 2.463401995076349, 6.720924802065337 ], [ 3.2642836245149986, 2.484361273268059, 1.3161427941917 ], [ 0.016911598686866803, 2.464044083295059, 1.2250179159688717 ], [ 1.7390365723442793, 0.961248304633039, 9.329220220598796 ], [ 1.6574541897096249, 0.7267215600802848, 4.041145981516735 ], [ 1.6304786225612653, 5.9525371952244, 6.356501263428914 ], [ 1.5916391233103961, 5.941934824006765, 1.3559573647843168 ], [ 4.900152543310397, 3.2522638959932353, 9.255818795215683 ], [ 4.9389920425612654, 3.2416615247756, 4.255274896571087 ], [ 4.962393621172804, 5.384564627766999, 6.78086553113562 ], [ 4.943360140489155, 5.23712282270687, 1.5870157459137846 ], [ 1.6348467204891544, 3.957075897293129, 9.024760414086215 ], [ 1.653880201172804, 3.8096340922330008, 3.8309106288643795 ], [ 1.6354319965131525, 8.432818386403284, 6.861379701310067 ], [ 1.6839363913367942, 8.587117234284184, 1.4836023504697415 ], [ 4.992449811336795, 0.6070814857158161, 9.128173809530258 ], [ 4.943945416513153, 0.7613803335967154, 3.7503964586899325 ], [ 4.960975129129113, 8.3451018484677, 9.1584292671355 ], [ 4.803476325432092, 8.565505011734622, 3.586601207852827 ], [ 1.704315841449968, 7.958468008643029, 5.641054411392445 ], [ 1.6355186795647565, 7.975037109480571, 0.3244553261686314 ], [ 1.7055655331389705, 7.516159633709489, 7.811647956375578 ], [ 1.7491035184678498, 7.875542313979743, 2.5632028730683456 ], [ 6.225133425401, 6.250378682360754, 6.477005890811545 ], [ 3.7399023458907874, 6.218649445356395, 6.288257497815744 ], [ 6.1603494241239805, 6.1388739473276885, 1.25909296402505 ], [ 3.6967638966425063, 6.1363880585568165, 1.3316528509165615 ], [ 1.6272415068608688, 5.23496556628407, 9.877464515408656 ], [ 1.732623283760683, 5.1824615668713445, 4.556123863682696 ], [ 4.868611624664046, 5.1579462874971265, 8.312100659028921 ], [ 4.935406871249085, 4.831082329759558, 3.1072253351666825 ], [ 1.626893451249085, 4.363116390240442, 7.504550824833317 ], [ 1.5600982046640468, 4.036252432502874, 2.299675500971078 ], [ 5.041136703760683, 4.011737153128656, 6.0556522963173025 ], [ 4.935754926860869, 3.9592331537159287, 0.7343116445913442 ], [ 2.85183600412398, 3.0553247726723116, 9.352683195974949 ], [ 0.3882504766425064, 3.057810661443184, 9.28012330908344 ], [ 2.916620005401, 2.943820037639246, 4.134770269188455 ], [ 0.4313889258907868, 2.975549274643604, 4.323518662184256 ], [ 5.05761693846785, 1.3186564060202568, 8.048573286931653 ], [ 5.014078953138971, 1.6780390862905108, 2.800128203624422 ], [ 4.944032099564756, 1.2191616105194294, 10.287320833831368 ], [ 5.012829261449968, 1.2357307113569718, 4.970721748607555 ], [ 1.4949629054320912, 0.6286937082653784, 7.025174952147173 ], [ 1.6524617091291134, 0.8490968715323014, 1.4533468928644997 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.09199474, 0, 0 ], [ 0, 0.00591495, 0.07177218 ], [ 0, 0.07177229, -0.03915746 ] ]
-328.724156
-356.984156
[ [ -0.00179907, 0.00199811, 0.00087487 ], [ -0.00162213, 0.00052002, -0.00146631 ], [ -0.00196471, 0.00140368, 0.00045636 ], [ 0.00223997, 0.00027339, -0.00080297 ], [ 0.00069664, -0.00198043, -0.00140662 ], [ 0.00069664, 0.00198043, 0.00140662 ], [ -0.00196471, -0.00140368, -0.00045636 ], [ 0.00223997, -0.00027339, 0.00080297 ], [ -0.00162213, -0.00052002, 0.00146631 ], [ -0.00179907, -0.00199811, -0.00087487 ], [ -0.00114538, -0.00130009, 0.00253287 ], [ -0.00052511, -0.00107561, 0.00156091 ], [ -0.00052511, 0.00107561, -0.00156091 ], [ -0.00114538, 0.00130009, -0.00253287 ], [ -0.0045186, -0.00382153, -0.00201325 ], [ -0.00148198, -0.00015286, -0.00304226 ], [ -0.00148198, 0.00015286, 0.00304226 ], [ -0.0045186, 0.00382153, 0.00201325 ], [ 0.00261977, 0.00059157, 0.00229283 ], [ 0.00122767, -0.00062738, 0.00551882 ], [ 0.00122767, 0.00062738, -0.00551882 ], [ 0.00261977, -0.00059157, -0.00229283 ], [ -0.00195519, -0.00360607, -0.00384291 ], [ -0.00218584, -0.00198293, 0.00222135 ], [ 0.00092111, -0.00062644, 0.00149631 ], [ -0.00078068, -0.00004929, -0.0003257 ], [ 0.00057466, 0.00160606, -0.00113201 ], [ -0.0002509, -0.00572803, 0.0011553 ], [ 0.00195597, 0.00078159, -0.00202761 ], [ 0.00302016, 0.00080665, -0.00178755 ], [ -0.00173976, -0.00177577, 0.00428804 ], [ 0.00343167, -0.00020358, 0.00143538 ], [ 0.00101677, -0.00157804, -0.00056652 ], [ 0.00058372, 0.00249308, -0.00167529 ], [ 0.00108219, -0.00421417, 0.00224099 ], [ 0.00059904, 0.0046496, -0.00876522 ], [ 0.00059904, -0.0046496, 0.00876522 ], [ 0.00108219, 0.00421417, -0.00224099 ], [ 0.00058372, -0.00249308, 0.00167529 ], [ 0.00101677, 0.00157804, 0.00056652 ], [ -0.00173976, 0.00177577, -0.00428804 ], [ 0.00343167, 0.00020358, -0.00143538 ], [ 0.00195597, -0.00078159, 0.00202761 ], [ 0.00302016, -0.00080665, 0.00178755 ], [ -0.0002509, 0.00572803, -0.0011553 ], [ 0.00057466, -0.00160606, 0.00113201 ], [ -0.00078068, 0.00004929, 0.0003257 ], [ 0.00092111, 0.00062644, -0.00149631 ], [ -0.00218584, 0.00198293, -0.00222135 ], [ -0.00195519, 0.00360607, 0.00384291 ] ]
pbe
true
4
agm005266099-pbe-80
80
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61690945, 0, 0 ], [ 0, 9.03567466, 0.08658651 ], [ 0, 0.15880916, 10.52511122 ] ]
agm005266099
[ [ 4.965629722152691, 8.467851426801502, 6.570453045181557 ], [ 5.047246124101905, 8.23314177118909, 1.2824955931446482 ], [ 6.572589655180278, 6.710214695339897, 9.295550756573121 ], [ 3.325421605704406, 6.730367459274817, 9.38666189962965 ], [ 3.4423189718264533, 6.7308479380502915, 3.890832335732342 ], [ 0.13386424682645348, 2.463635881949708, 6.720865394267657 ], [ 3.264134930180278, 2.4842691246601025, 1.3161469734268787 ], [ 0.0169668807044065, 2.4641163607251837, 1.2250358303703497 ], [ 1.7387913991019055, 0.961342048810911, 9.32920213685535 ], [ 1.6571749971526915, 0.7266323931984972, 4.041244684818443 ], [ 1.6303853805388544, 5.952746764643433, 6.356525370175973 ], [ 1.5917519591931788, 5.942118790464432, 1.3559574405715877 ], [ 4.900206684193179, 3.2523650295355675, 9.255740289428411 ], [ 4.938840105538854, 3.2417370553565665, 4.2551723598240265 ], [ 4.962294005760757, 5.384659174998733, 6.780676343298803 ], [ 4.943280978147127, 5.237204146644908, 1.5869433613207287 ], [ 1.6348262531471274, 3.957279673355091, 9.02475436867927 ], [ 1.6538392807607574, 3.809824645001266, 3.8310213867011957 ], [ 1.635430310810818, 8.43298386968517, 6.861444811731126 ], [ 1.6839360287177043, 8.587207348501545, 1.4839356231331455 ], [ 4.992390753717705, 0.6072764714984552, 9.127762106866854 ], [ 4.943885035810818, 0.7614999503148301, 3.750252918268873 ], [ 4.960797194674073, 8.345383559358314, 9.157830418385107 ], [ 4.80321119513118, 8.565657251448645, 3.5866086270118682 ], [ 1.7043231237477214, 7.958679547469933, 5.641237151074331 ], [ 1.6354276640470378, 7.975331440775939, 0.3248294785075916 ], [ 1.7055927763329872, 7.5164052013101745, 7.811704066701127 ], [ 1.7490818843403564, 7.87546435409539, 2.563345340088338 ], [ 6.22507929772317, 6.250566396409911, 6.476854968196402 ], [ 3.739984878256751, 6.218877542984427, 6.2880620297374925 ], [ 6.16029962186948, 6.139062099511654, 1.2590579742122219 ], [ 3.696589267179911, 6.136602233678352, 1.3315859214840227 ], [ 1.627199272469585, 5.235208175664646, 9.877485938293937 ], [ 1.7327960821256383, 5.182556854191166, 4.556052439027261 ], [ 4.868587120695408, 5.158235708715912, 8.311963201232256 ], [ 4.935340752976222, 4.831052300475881, 3.10718823837103 ], [ 1.6268860279762218, 4.363431519524119, 7.504509491628969 ], [ 1.560132395695409, 4.036248111284087, 2.2997345287677438 ], [ 5.041250807125638, 4.011926965808835, 6.055645290972738 ], [ 4.9356539974695846, 3.9592756443353534, 0.7342117917060634 ], [ 2.8518448968694803, 3.055421720488346, 9.352639755787777 ], [ 0.38813454217991095, 3.0578815863216477, 9.280111808515978 ], [ 2.9166245727231694, 2.9439174235900882, 4.134842761803598 ], [ 0.43153015325675154, 2.9756062770155722, 4.323635700262506 ], [ 5.057536609340356, 1.3190194659046095, 8.048352389911663 ], [ 5.014047501332987, 1.6780786186898247, 2.7999936632988724 ], [ 4.943882389047038, 1.2191523792240608, 10.286868251492407 ], [ 5.012777848747722, 1.235804272530067, 4.970460578925668 ], [ 1.4947564701311804, 0.628826568551355, 7.025089102988132 ], [ 1.652342469674073, 0.8491002606416856, 1.453867311614892 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.10977273, 0, 0 ], [ 0, -0.05968925, 0.08241304 ], [ 0, 0.08241304, 0.0509796 ] ]
-328.724164
-356.984164
[ [ -0.00160058, 0.0016185, 0.00105414 ], [ -0.00146899, 0.0004802, -0.00119301 ], [ -0.00185265, 0.00107403, 0.00023355 ], [ 0.00239696, 0.00027033, -0.00114907 ], [ 0.00066229, -0.0018333, -0.00132975 ], [ 0.00066229, 0.0018333, 0.00132975 ], [ -0.00185265, -0.00107403, -0.00023355 ], [ 0.00239696, -0.00027033, 0.00114907 ], [ -0.00146899, -0.0004802, 0.00119301 ], [ -0.00160058, -0.0016185, -0.00105414 ], [ -0.00102119, -0.00073929, 0.00112984 ], [ -0.0018729, -0.00228921, 0.00271919 ], [ -0.0018729, 0.00228921, -0.00271919 ], [ -0.00102119, 0.00073929, -0.00112984 ], [ -0.00029689, 0.00186765, 0.00232232 ], [ -0.00228074, 0.00177065, -0.00350566 ], [ -0.00228074, -0.00177065, 0.00350566 ], [ -0.00029689, -0.00186765, -0.00232232 ], [ 0.00032387, 0.0097924, 0.00559559 ], [ -0.00078147, 0.00498945, 0.00800368 ], [ -0.00078147, -0.00498945, -0.00800368 ], [ 0.00032387, -0.0097924, -0.00559559 ], [ -0.00128801, -0.00014492, -0.0029585 ], [ -0.00068783, 0.00507784, 0.00276209 ], [ 0.00150106, -0.00201742, -0.00333629 ], [ -0.00034463, -0.00106154, -0.00648716 ], [ 0.00087157, 0.00067213, 0.00098395 ], [ 0.00044264, -0.00640788, 0.00504748 ], [ 0.00176941, 0.00006091, -0.00216371 ], [ -0.00013799, 0.00074705, -0.00248754 ], [ -0.00512604, -0.00399596, 0.00493985 ], [ 0.00927019, -0.00368333, 0.00247719 ], [ 0.00082594, -0.00419813, -0.00251495 ], [ -0.0003286, 0.00689961, 0.00168752 ], [ 0.00051343, -0.00545745, 0.0023713 ], [ 0.00051114, 0.00675837, -0.01187202 ], [ 0.00051114, -0.00675837, 0.01187202 ], [ 0.00051343, 0.00545745, -0.0023713 ], [ -0.0003286, -0.00689961, -0.00168752 ], [ 0.00082594, 0.00419813, 0.00251495 ], [ -0.00512604, 0.00399596, -0.00493985 ], [ 0.00927019, 0.00368333, -0.00247719 ], [ 0.00176941, -0.00006091, 0.00216371 ], [ -0.00013799, -0.00074705, 0.00248754 ], [ 0.00044264, 0.00640788, -0.00504748 ], [ 0.00087157, -0.00067213, -0.00098395 ], [ -0.00034463, 0.00106154, 0.00648716 ], [ 0.00150106, 0.00201742, 0.00333629 ], [ -0.00068783, -0.00507784, -0.00276209 ], [ -0.00128801, 0.00014492, 0.0029585 ] ]
pbe
true
4
agm005266099-pbe-81
81
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61676184, 0, 0 ], [ 0, 9.03574367, 0.08672144 ], [ 0, 0.15896822, 10.52503948 ] ]
agm005266099
[ [ 4.965326533462558, 8.468134096511497, 6.570435506300977 ], [ 5.046967383257779, 8.233245545271686, 1.282507256658818 ], [ 6.57235840548222, 6.710522986601232, 9.295589087653726 ], [ 3.3254138544961465, 6.730552583422695, 9.386675332494805 ], [ 3.4423661125324223, 6.730855131507501, 3.890872092522734 ], [ 0.1339851925324224, 2.4638567584924993, 6.720888827477267 ], [ 3.26397748548222, 2.4841889033987687, 1.3161718323462752 ], [ 0.017032934496146398, 2.4641593065773058, 1.225085587505195 ], [ 1.7385864632577792, 0.9614663447283153, 9.329253663341182 ], [ 1.6569456134625575, 0.726577793488504, 4.041325413699023 ], [ 1.63029237042438, 5.952899445593504, 6.356629058222407 ], [ 1.591793072496432, 5.942198422646694, 1.3560395883146044 ], [ 4.900173992496431, 3.2525134673533054, 9.255721331685395 ], [ 4.938673290424379, 3.2418124444064973, 4.255131861777593 ], [ 4.962171793752482, 5.384768068210241, 6.780643062888172 ], [ 4.943150323820561, 5.237264783483914, 1.5868988580591397 ], [ 1.6347694038205607, 3.957447106516087, 9.02486206194086 ], [ 1.6537908737524825, 3.8099438217897594, 3.831117857111828 ], [ 1.635416589296131, 8.433217934337097, 6.861649503089055 ], [ 1.6839100428100704, 8.587292361478998, 1.4843311592156818 ], [ 4.99229096281007, 0.6074195285210024, 9.127429760784317 ], [ 4.943797509296131, 0.7614939556629041, 3.7501114169109457 ], [ 4.96060904694111, 8.345601253559845, 9.157484126217245 ], [ 4.802970915859241, 8.565802286510875, 3.586726219009709 ], [ 1.704328509669271, 7.958802647450248, 5.641411526480335 ], [ 1.6353440034187463, 7.975483408670012, 0.32507626050642596 ], [ 1.7056048830282071, 7.516601665135526, 7.8118468433285715 ], [ 1.7490545774943695, 7.875312506716585, 2.5635735227340977 ], [ 6.225000045693436, 6.250712283331977, 6.476801478275884 ], [ 3.740003477150709, 6.219058385311521, 6.287972821438357 ], [ 6.16014446499869, 6.139123122993223, 1.2591424222123229 ], [ 3.6965379686237494, 6.13668552676736, 1.3316199333580132 ], [ 1.6271632375826255, 5.235374087560875, 9.877556474656025 ], [ 1.7328953863991952, 5.182708959668315, 4.556082108977687 ], [ 4.868527476303316, 5.158408370793363, 8.311971922887802 ], [ 4.9352514982064415, 4.831106536559465, 3.1070757515460787 ], [ 1.6268705782064423, 4.363605353440534, 7.504685168453921 ], [ 1.5601465563033168, 4.036303519206639, 2.2997889971121985 ], [ 5.041276306399195, 4.012002930331686, 6.055678811022313 ], [ 4.935544157582625, 3.9593378024391255, 0.7342044453439751 ], [ 2.8517635449986902, 3.0555887670067765, 9.35261849778768 ], [ 0.3881570486237496, 3.058026363232641, 9.280140986641987 ], [ 2.916619125693437, 2.9439996066680245, 4.134959441724116 ], [ 0.4316225571507095, 2.9756535046884793, 4.323788098561644 ], [ 5.057435497494369, 1.319399383283416, 8.048187397265902 ], [ 5.013985803028207, 1.6781102248644746, 2.7999140766714286 ], [ 4.943724923418746, 1.2192284813299876, 10.286684659493574 ], [ 5.012709429669271, 1.235909242549753, 4.970349393519666 ], [ 1.4945899958592408, 0.6289096034891258, 7.0250347009902905 ], [ 1.6522281269411112, 0.8491106364401554, 1.4542767937827552 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.0630192, 0, 0 ], [ 0, -0.06153685, 0.06251725 ], [ 0, 0.06251724, 0.06043853 ] ]
-328.724184
-356.984184
[ [ -0.00137076, 0.00135098, 0.00104468 ], [ -0.00118425, 0.00034443, -0.00097447 ], [ -0.00132056, 0.00052446, 0.00029652 ], [ 0.00211134, 0.00001388, -0.00122105 ], [ 0.00058242, -0.0018727, -0.00116496 ], [ 0.00058242, 0.0018727, 0.00116496 ], [ -0.00132056, -0.00052446, -0.00029652 ], [ 0.00211134, -0.00001388, 0.00122105 ], [ -0.00118425, -0.00034443, 0.00097447 ], [ -0.00137076, -0.00135098, -0.00104468 ], [ -0.00068612, -0.00043273, 0.0004813 ], [ -0.00325236, -0.00271787, 0.00305284 ], [ -0.00325236, 0.00271787, -0.00305284 ], [ -0.00068612, 0.00043273, -0.0004813 ], [ 0.00299921, 0.00215374, 0.00324483 ], [ -0.00081874, 0.00075767, -0.00298779 ], [ -0.00081874, -0.00075767, 0.00298779 ], [ 0.00299921, -0.00215374, -0.00324483 ], [ -0.00007478, 0.00386979, 0.00125396 ], [ -0.00213347, 0.00215405, 0.00419756 ], [ -0.00213347, -0.00215405, -0.00419756 ], [ -0.00007478, -0.00386979, -0.00125396 ], [ -0.00083861, 0.00132612, -0.00322881 ], [ -0.0005282, 0.00105877, 0.00105812 ], [ 0.0016386, -0.00067944, -0.00191335 ], [ 0.00020061, 0.00156416, -0.0034393 ], [ 0.00110083, 0.00076903, 0.00240687 ], [ 0.00074822, -0.0047137, 0.00534171 ], [ 0.00083029, -0.00065273, -0.0017056 ], [ -0.00180338, 0.00054202, -0.00229849 ], [ -0.00338793, -0.00281164, 0.0036743 ], [ 0.00718564, -0.00248652, 0.00143567 ], [ 0.00053659, -0.00362801, -0.0016834 ], [ -0.0011036, 0.0061939, 0.00189836 ], [ 0.00022435, -0.00520488, 0.00128044 ], [ 0.00034468, 0.00559767, -0.00892933 ], [ 0.00034468, -0.00559767, 0.00892933 ], [ 0.00022435, 0.00520488, -0.00128044 ], [ -0.0011036, -0.0061939, -0.00189836 ], [ 0.00053659, 0.00362801, 0.0016834 ], [ -0.00338793, 0.00281164, -0.0036743 ], [ 0.00718564, 0.00248652, -0.00143567 ], [ 0.00083029, 0.00065273, 0.0017056 ], [ -0.00180338, -0.00054202, 0.00229849 ], [ 0.00074822, 0.0047137, -0.00534171 ], [ 0.00110083, -0.00076903, -0.00240687 ], [ 0.00020061, -0.00156416, 0.0034393 ], [ 0.0016386, 0.00067944, 0.00191335 ], [ -0.0005282, -0.00105877, -0.00105812 ], [ -0.00083861, -0.00132612, 0.00322881 ] ]
pbe
true
4
agm005266099-pbe-82
82
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61641335, 0, 0 ], [ 0, 9.03590658, 0.08703997 ], [ 0, 0.15934375, 10.5248701 ] ]
agm005266099
[ [ 4.964610737914196, 8.468801262255152, 6.570394197614569 ], [ 5.046309283662127, 8.233490483019299, 1.28253491528435 ], [ 6.571812570756585, 6.711250696658149, 9.295679584168472 ], [ 3.3253954552419653, 6.730989548993173, 9.386706835845402 ], [ 3.442477388631293, 6.730871989970827, 3.890965878445592 ], [ 0.134270713631293, 2.464378340029174, 6.720944191554408 ], [ 3.2636058957565846, 2.4839996333418526, 1.3162304858315261 ], [ 0.017188780241965, 2.4642607810068284, 1.2252032341545973 ], [ 1.7381026086621265, 0.9617598469807014, 9.329375154715649 ], [ 1.6564040629141954, 0.7264490677448493, 4.04151587238543 ], [ 1.630072921197601, 5.953259886544524, 6.356873887199916 ], [ 1.5918900629036854, 5.942386432979578, 1.356233482725284 ], [ 4.900096737903686, 3.2528638970204224, 9.255676587274715 ], [ 4.938279596197601, 3.2419904434554763, 4.255036182800082 ], [ 4.961883253838925, 5.38502527272066, 6.780564501018397 ], [ 4.942841811694827, 5.2374078212946396, 1.5867939511072828 ], [ 1.6346351366948264, 3.957842508705362, 9.025116118892717 ], [ 1.6536765788389252, 3.8102250572793404, 3.831345568981604 ], [ 1.6353841808501801, 8.433770381883647, 6.862132766608667 ], [ 1.6838486808334616, 8.587493004804465, 1.4852648735463267 ], [ 4.992055355833462, 0.6077573251955374, 9.126645196453673 ], [ 4.94359085585018, 0.7614799481163533, 3.749777303391333 ], [ 4.96016497129193, 8.346115179072116, 9.156666276741548 ], [ 4.802403476031064, 8.566144766100871, 3.5870039898991064 ], [ 1.704341234753482, 7.959093200823719, 5.641823012027541 ], [ 1.635146519282648, 7.9758421903450145, 0.3256587605506708 ], [ 1.7056333541166038, 7.517065441989129, 7.812183800795466 ], [ 1.7489900491578185, 7.874954239665528, 2.5641122306749753 ], [ 6.22481298618423, 6.251056897421631, 6.47667534993296 ], [ 3.740047337005002, 6.219485240869467, 6.287762230328506 ], [ 6.159778208278942, 6.139267229545734, 1.2593417417985022 ], [ 3.6964167224510964, 6.136882323841733, 1.3317002676639782 ], [ 1.6270781340229905, 5.235765930318858, 9.877723202521528 ], [ 1.7331297785524, 5.183067925883692, 4.556151964141964 ], [ 4.868386650625942, 5.158816190486205, 8.311992285915219 ], [ 4.935040663370376, 4.831234582243384, 3.1068102037226493 ], [ 1.6268339883703755, 4.364015747756617, 7.50509986627735 ], [ 1.5601799756259416, 4.036434139513796, 2.299917784084781 ], [ 5.0413364535523995, 4.012182404116309, 6.055758105858034 ], [ 4.935284809022991, 3.9594843996811417, 0.7341868674784715 ], [ 2.8515715332789418, 3.0559831004542666, 9.352568328201498 ], [ 0.38821004745109655, 3.0583680061582674, 9.280209802336019 ], [ 2.9166063111842297, 2.944193432578369, 4.135234720067039 ], [ 0.43184066200500154, 2.975765089130533, 4.324147839671493 ], [ 5.057196724157819, 1.3202960903344725, 8.047797839325025 ], [ 5.013840029116603, 1.678184888010872, 2.7997262692045344 ], [ 4.943353194282648, 1.2194081396549865, 10.286251309449328 ], [ 5.012547909753482, 1.2361571291762825, 4.970087057972457 ], [ 1.494196801031064, 0.6291055638991301, 7.024906080100894 ], [ 1.6519582962919301, 0.8491351509278834, 1.4552437932584497 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.05380349, 0, 0 ], [ 0, -0.06067597, 0.01604549 ], [ 0, 0.01604533, 0.09082976 ] ]
-328.724204
-356.984204
[ [ -0.00066488, 0.00049901, 0.00103404 ], [ -0.00038609, -0.0000482, -0.00024098 ], [ 0.00004925, -0.00092073, 0.00042963 ], [ 0.00109912, -0.00058414, -0.00126641 ], [ 0.00022807, -0.00176906, -0.00069394 ], [ 0.00022807, 0.00176906, 0.00069394 ], [ 0.00004925, 0.00092073, -0.00042963 ], [ 0.00109912, 0.00058414, 0.00126641 ], [ -0.00038609, 0.0000482, 0.00024098 ], [ -0.00066488, -0.00049901, -0.00103404 ], [ 0.00056377, 0.00031747, -0.00135008 ], [ -0.00531186, -0.0030403, 0.0028288 ], [ -0.00531186, 0.0030403, -0.0028288 ], [ 0.00056377, -0.00031747, 0.00135008 ], [ 0.01065457, 0.00284669, 0.00544969 ], [ 0.0025078, -0.00159849, -0.00169417 ], [ 0.0025078, 0.00159849, 0.00169417 ], [ 0.01065457, -0.00284669, -0.00544969 ], [ -0.00114667, -0.00999348, -0.00894492 ], [ -0.00538659, -0.00433224, -0.00491569 ], [ -0.00538659, 0.00433224, 0.00491569 ], [ -0.00114667, 0.00999348, 0.00894492 ], [ 0.0001469, 0.00486339, -0.00386575 ], [ -0.00031525, -0.00818763, -0.0029402 ], [ 0.0019415, 0.00218245, 0.00142568 ], [ 0.00144349, 0.0076356, 0.00341899 ], [ 0.00154449, 0.00098272, 0.00585907 ], [ 0.00145618, -0.00093279, 0.00606522 ], [ -0.00147511, -0.00238173, -0.00060287 ], [ -0.00587297, -0.00001563, -0.00191632 ], [ 0.00058084, -0.00005214, 0.00084802 ], [ 0.00239709, 0.00025344, -0.00089405 ], [ -0.00026234, -0.00205669, 0.00023805 ], [ -0.00306391, 0.00463098, 0.00261089 ], [ -0.00049181, -0.00476802, -0.0012543 ], [ -0.00023559, 0.00294131, -0.00210451 ], [ -0.00023559, -0.00294131, 0.00210451 ], [ -0.00049181, 0.00476802, 0.0012543 ], [ -0.00306391, -0.00463098, -0.00261089 ], [ -0.00026234, 0.00205669, -0.00023805 ], [ 0.00058084, 0.00005214, -0.00084802 ], [ 0.00239709, -0.00025344, 0.00089405 ], [ -0.00147511, 0.00238173, 0.00060287 ], [ -0.00587297, 0.00001563, 0.00191632 ], [ 0.00145618, 0.00093279, -0.00606522 ], [ 0.00154449, -0.00098272, -0.00585907 ], [ 0.00144349, -0.0076356, -0.00341899 ], [ 0.0019415, -0.00218245, -0.00142568 ], [ -0.00031525, 0.00818763, 0.0029402 ], [ 0.0001469, -0.00486339, 0.00386575 ] ]
pbe
true
4
agm005266099-pbe-83
83
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61626375, 0, 0 ], [ 0, 9.03592874, 0.0872368 ], [ 0, 0.15957315, 10.52489605 ] ]
agm005266099
[ [ 4.964234496970162, 8.469130025260538, 6.5704796512295385 ], [ 5.045970297597, 8.233566190445543, 1.282577685110128 ], [ 6.571553355269812, 6.711609418435891, 9.295856435637196 ], [ 3.325425266701837, 6.731191468697505, 9.386824794248952 ], [ 3.4425663487208626, 6.730809741814151, 3.891065121672927 ], [ 0.1344344737208625, 2.4646921481858484, 6.721067728327074 ], [ 3.2634214802698125, 2.4838924715641086, 1.316276414362804 ], [ 0.0172933917018375, 2.464310421302495, 1.225308055751049 ], [ 1.7378384225969998, 0.9619356995544552, 9.329555164889872 ], [ 1.6561026219701624, 0.7263718647394598, 4.0416531987704625 ], [ 1.6299705635247, 5.953433390992781, 6.35707332418742 ], [ 1.5918699486060375, 5.942400108126159, 1.35641435308925 ], [ 4.900001823606037, 3.253101781873841, 9.255718496910752 ], [ 4.9381024385247, 3.2420684990072184, 4.25505952581258 ], [ 4.9619262810357, 5.3851868035711385, 6.780695984576485 ], [ 4.942743284406863, 5.237425346507936, 1.5867369859566807 ], [ 1.6346114094068624, 3.9580765434920626, 9.02539586404332 ], [ 1.6537944060357, 3.81031508642886, 3.831436865423516 ], [ 1.6353588487227, 8.433868156568973, 6.862354488276241 ], [ 1.6837396819308372, 8.587473127438475, 1.4857412136986958 ], [ 4.991871556930838, 0.608028762561525, 9.126391636301305 ], [ 4.9434907237227, 0.7616337334310254, 3.7497783617237608 ], [ 4.959953178860175, 8.346434416125076, 9.156269772687574 ], [ 4.802114532237975, 8.566146659553668, 3.5871700019166215 ], [ 1.704390959811075, 7.9592408522000015, 5.642155668264853 ], [ 1.635070511948475, 7.976104301696203, 0.32605799421346354 ], [ 1.7056854318137626, 7.517298162007367, 7.812569726847973 ], [ 1.7489891427080626, 7.874684710675802, 2.564554752305663 ], [ 6.224727155428875, 6.251176442199907, 6.476681869188079 ], [ 3.7400031982702497, 6.219688273767054, 6.287698419823408 ], [ 6.15962484035745, 6.139302489959815, 1.2594931343292646 ], [ 3.6964124738544752, 6.136951976353329, 1.3317582114136561 ], [ 1.62703744147905, 5.235931493198136, 9.87794331571762 ], [ 1.7332232478181875, 5.18331191380481, 4.556295142250485 ], [ 4.868333209491937, 5.158944716540357, 8.312088859992434 ], [ 4.9349527661665125, 4.83132236448237, 3.106673718983232 ], [ 1.6268208911665123, 4.364179525517629, 7.505459131016769 ], [ 1.5602013344919374, 4.036557173459642, 2.3000439900075675 ], [ 5.041355122818188, 4.012189976195189, 6.055837707749517 ], [ 4.935169316479049, 3.9595703968018623, 0.7341895342823821 ], [ 2.85149296535745, 3.0561994000401844, 9.352639715670737 ], [ 0.38828059885447497, 3.0585499136466696, 9.280374638586345 ], [ 2.916595280428875, 2.9443254478000926, 4.135450980811922 ], [ 0.43187132327025, 2.9758136162329443, 4.324434430176593 ], [ 5.057121017708062, 1.3208171793241972, 8.04757809769434 ], [ 5.013817306813762, 1.6782037279926318, 2.7995631231520286 ], [ 4.943202386948475, 1.2193975883037962, 10.286074855786538 ], [ 5.012522834811075, 1.2362610377999976, 4.969977181735147 ], [ 1.493982657237975, 0.6293552304463303, 7.024962848083379 ], [ 1.651821303860175, 0.849067473874923, 1.455863077312427 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.09877366, 0, 0 ], [ 0, -0.12875183, 0.00921421 ], [ 0, 0.00921405, 0.09398242 ] ]
-328.724224
-356.984224
[ [ -0.0010404, 0.000685, 0.00085511 ], [ -0.00059834, -0.00023948, 0.0003453 ], [ 0.00053798, -0.00100843, 0.00065162 ], [ 0.00093459, -0.00078386, -0.00132245 ], [ 0.00072294, -0.00194759, -0.0007121 ], [ 0.00072294, 0.00194759, 0.0007121 ], [ 0.00053798, 0.00100843, -0.00065162 ], [ 0.00093459, 0.00078386, 0.00132245 ], [ -0.00059834, 0.00023948, -0.0003453 ], [ -0.0010404, -0.000685, -0.00085511 ], [ 0.00251343, -0.00122646, -0.0013228 ], [ -0.00545437, -0.00216142, 0.0031098 ], [ -0.00545437, 0.00216142, -0.0031098 ], [ 0.00251343, 0.00122646, 0.0013228 ], [ 0.00332954, -0.00082336, -0.0004123 ], [ 0.00237896, -0.00003077, 0.00050294 ], [ 0.00237896, 0.00003077, -0.00050294 ], [ 0.00332954, 0.00082336, 0.0004123 ], [ -0.00253692, 0.00136354, -0.00169083 ], [ -0.0042293, -0.0063199, 0.00143412 ], [ -0.0042293, 0.0063199, -0.00143412 ], [ -0.00253692, -0.00136354, 0.00169083 ], [ 0.00004198, 0.00395457, -0.00329584 ], [ 0.00146611, 0.00217248, -0.00052276 ], [ 0.00166847, 0.00118868, -0.00086047 ], [ 0.00114326, 0.00602971, 0.00203592 ], [ 0.00099584, 0.00102277, 0.0032445 ], [ 0.00064376, 0.00169341, 0.00099398 ], [ 0.00077751, -0.00083969, -0.00021377 ], [ -0.00182238, -0.00305581, 0.00114863 ], [ 0.00346572, 0.00159319, -0.00128595 ], [ -0.00055423, 0.00136508, -0.00256793 ], [ -0.0002726, 0.00103732, 0.00267194 ], [ -0.00362032, -0.00061303, 0.00014804 ], [ -0.00013147, -0.00350232, -0.00134989 ], [ -0.00035975, 0.00020909, 0.0023626 ], [ -0.00035975, -0.00020909, -0.0023626 ], [ -0.00013147, 0.00350232, 0.00134989 ], [ -0.00362032, 0.00061303, -0.00014804 ], [ -0.0002726, -0.00103732, -0.00267194 ], [ 0.00346572, -0.00159319, 0.00128595 ], [ -0.00055423, -0.00136508, 0.00256793 ], [ 0.00077751, 0.00083969, 0.00021377 ], [ -0.00182238, 0.00305581, -0.00114863 ], [ 0.00064376, -0.00169341, -0.00099398 ], [ 0.00099584, -0.00102277, -0.0032445 ], [ 0.00114326, -0.00602971, -0.00203592 ], [ 0.00166847, -0.00118868, 0.00086047 ], [ 0.00146611, -0.00217248, 0.00052276 ], [ 0.00004198, -0.00395457, 0.00329584 ] ]
pbe
true
4
agm005266099-pbe-84
84
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61619522, 0, 0 ], [ 0, 9.03593889, 0.08732696 ], [ 0, 0.15967824, 10.52490794 ] ]
agm005266099
[ [ 4.964062200487903, 8.46928059840925, 6.57051883710354 ], [ 5.045814952076024, 8.233600921380159, 1.2825972700118091 ], [ 6.571434608316181, 6.711773659006179, 9.295937481748286 ], [ 3.3254389223194285, 6.731283946372309, 9.38687890319843 ], [ 3.442607042167022, 6.730781156730024, 3.891110577525209 ], [ 0.1345094321670226, 2.464835973269976, 6.721124322474792 ], [ 3.2633369983161815, 2.4838434709938206, 1.3162974182517133 ], [ 0.017341312319428797, 2.4643331836276916, 1.2253559968015713 ], [ 1.7377173420760241, 0.9620162086198405, 9.329637629988191 ], [ 1.6559645904879032, 0.7263365315907514, 4.041716062896461 ], [ 1.6299236430736963, 5.953512939239097, 6.357164665998345 ], [ 1.5918607381349885, 5.942406429622833, 1.356497203419797 ], [ 4.899958348134988, 3.253210700377167, 9.255737696580203 ], [ 4.938021253073696, 3.2421041907609034, 4.255070234001655 ], [ 4.961946010446786, 5.385260836958902, 6.780756310882525 ], [ 4.942698175312762, 5.237433316118121, 1.5867108529965088 ], [ 1.6346005653127622, 3.9581838138818792, 9.025524047003492 ], [ 1.6538484004467862, 3.8103562930410977, 3.8314785891174754 ], [ 1.6353472691052913, 8.433912960218361, 6.8624560141797595 ], [ 1.683689690395361, 8.587464055375394, 1.485959392562229 ], [ 4.991787300395361, 0.6081530746246078, 9.126275507437771 ], [ 4.943444879105291, 0.7617041697816405, 3.749778885820241 ], [ 4.959856152862645, 8.34658061980537, 9.15608814316064 ], [ 4.8019821565718095, 8.566147567751996, 3.5872460643733928 ], [ 1.7044137310068712, 7.959308559304327, 5.642308122894514 ], [ 1.6350357124723816, 7.976224368849435, 0.326240949489761 ], [ 1.7057093143548516, 7.517404892934491, 7.812746485924337 ], [ 1.7489887584147685, 7.874561202521556, 2.564757470381704 ], [ 6.224687888594151, 6.2512311650566215, 6.476684804120361 ], [ 3.73998298537594, 6.219781345312295, 6.2876691488087335 ], [ 6.159554622426956, 6.139318565485271, 1.259562484941407 ], [ 3.696410510029729, 6.136983931304594, 1.3317848205085732 ], [ 1.6270188025623553, 5.236007297242612, 9.878044052128843 ], [ 1.7332660320939606, 5.183423606487168, 4.556360699346678 ], [ 4.8683087197088835, 5.159003647223189, 8.31213308990175 ], [ 4.934912435263723, 4.831362625867004, 3.106611204344738 ], [ 1.6268148252637227, 4.3642545041329965, 7.505623695655263 ], [ 1.5602111097088833, 4.036613482776812, 2.3001018100982504 ], [ 5.04136364209396, 4.012193523512833, 6.055874200653323 ], [ 4.935116412562356, 3.9596098327573896, 0.7341908478711568 ], [ 2.851457012426956, 3.0562985645147283, 9.352672415058592 ], [ 0.38831290002972935, 3.058633198695407, 9.280450079491427 ], [ 2.91659027859415, 2.94438596494338, 4.1355500958796405 ], [ 0.43188537537594, 2.975835784687704, 4.324565751191267 ], [ 5.057086368414769, 1.3210559274784446, 8.047477429618295 ], [ 5.013806924354852, 1.6782122370655097, 2.7994884140756633 ], [ 4.943133322472382, 1.2193927611505664, 10.28599395051024 ], [ 5.012511341006872, 1.2363085706956738, 4.969926777105486 ], [ 1.4938845465718098, 0.6294695622480049, 7.024988835626607 ], [ 1.6517585428626447, 0.849036510194632, 1.4561467568393616 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.1187466, 0, 0 ], [ 0, -0.15830554, 0.00626376 ], [ 0, 0.00626368, 0.09569409 ] ]
-328.724227
-356.984227
[ [ -0.0009863, 0.00059789, 0.0009522 ], [ -0.00053805, -0.00036363, 0.0007846 ], [ 0.0008275, -0.00117706, 0.00071657 ], [ 0.00073246, -0.0008521, -0.00131033 ], [ 0.00073528, -0.00183352, -0.00065517 ], [ 0.00073528, 0.00183352, 0.00065517 ], [ 0.0008275, 0.00117706, -0.00071657 ], [ 0.00073246, 0.0008521, 0.00131033 ], [ -0.00053805, 0.00036363, -0.0007846 ], [ -0.0009863, -0.00059789, -0.0009522 ], [ 0.00368898, -0.00208268, -0.00155434 ], [ -0.00528566, -0.0018255, 0.00324932 ], [ -0.00528566, 0.0018255, -0.00324932 ], [ 0.00368898, 0.00208268, 0.00155434 ], [ 0.00001862, -0.00250062, -0.00308061 ], [ 0.00231876, 0.00067317, 0.0014588 ], [ 0.00231876, -0.00067317, -0.0014588 ], [ 0.00001862, 0.00250062, 0.00308061 ], [ -0.0032399, 0.00645775, 0.00155978 ], [ -0.00380849, -0.00722851, 0.00428804 ], [ -0.00380849, 0.00722851, -0.00428804 ], [ -0.0032399, -0.00645775, -0.00155978 ], [ -0.00013145, 0.00357726, -0.00352951 ], [ 0.00207867, 0.00683462, 0.0004074 ], [ 0.00152023, 0.00075593, -0.00180269 ], [ 0.00090493, 0.00549237, 0.00144982 ], [ 0.00074469, 0.00106059, 0.00227092 ], [ 0.00022117, 0.00278672, -0.00122975 ], [ 0.00174325, -0.00028537, -0.00010167 ], [ 0.00001015, -0.00445257, 0.00243063 ], [ 0.00479399, 0.00244772, -0.00239166 ], [ -0.00190435, 0.00207141, -0.00356924 ], [ -0.00029788, 0.00249821, 0.00382889 ], [ -0.00380889, -0.00300665, -0.00095759 ], [ 0.00005795, -0.00291463, -0.00140579 ], [ -0.00039566, -0.00115909, 0.00432205 ], [ -0.00039566, 0.00115909, -0.00432205 ], [ 0.00005795, 0.00291463, 0.00140579 ], [ -0.00380889, 0.00300665, 0.00095759 ], [ -0.00029788, -0.00249821, -0.00382889 ], [ 0.00479399, -0.00244772, 0.00239166 ], [ -0.00190435, -0.00207141, 0.00356924 ], [ 0.00174325, 0.00028537, 0.00010167 ], [ 0.00001015, 0.00445257, -0.00243063 ], [ 0.00022117, -0.00278672, 0.00122975 ], [ 0.00074469, -0.00106059, -0.00227092 ], [ 0.00090493, -0.00549237, -0.00144982 ], [ 0.00152023, -0.00075593, 0.00180269 ], [ 0.00207867, -0.00683462, -0.0004074 ], [ -0.00013145, -0.00357726, 0.00352951 ] ]
pbe
true
4
agm005266099-pbe-85
85
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61620208, 0, 0 ], [ 0, 9.03575779, 0.08746858 ], [ 0, 0.15983849, 10.52506368 ] ]
agm005266099
[ [ 4.963872169512925, 8.469334507553503, 6.5706866354394515 ], [ 5.045659145469094, 8.233467915527672, 1.2826636675806946 ], [ 6.571381346791268, 6.711857265756574, 9.296197076262537 ], [ 3.3255259329320337, 6.731267231870635, 9.387064532278652 ], [ 3.442735922500481, 6.730564365174849, 3.8912228482600217 ], [ 0.13463488250048158, 2.4650319148251505, 6.721309411739979 ], [ 3.263280306791269, 2.4837390142434255, 1.3163351837374633 ], [ 0.017424892932033597, 2.464329048129365, 1.2254677277213493 ], [ 1.7375581054690945, 0.9621283644723266, 9.329868592419306 ], [ 1.6557711295129247, 0.7262617724464961, 4.041845624560549 ], [ 1.6299455786378942, 5.953469765753677, 6.3573605477308375 ], [ 1.591780810883664, 5.942255925152785, 1.356698731848272 ], [ 4.899881850883664, 3.2533403548472153, 9.25583352815173 ], [ 4.938046618637895, 3.2421265142463227, 4.2551717122691635 ], [ 4.962056154366007, 5.38521503930934, 6.7808848252505465 ], [ 4.942752723177398, 5.237344573644832, 1.5867232577610064 ], [ 1.6346516831773983, 3.958251706355167, 9.025809002238994 ], [ 1.6539551143660065, 3.810381240690659, 3.8316474347494545 ], [ 1.63530020330528, 8.433914500127276, 6.862730086963689 ], [ 1.6835771743185823, 8.587139373703874, 1.4863823377413912 ], [ 4.991678214318583, 0.6084569062961249, 9.12614992225861 ], [ 4.94340124330528, 0.7616817798727233, 3.7498021730363114 ], [ 4.959791825366147, 8.346685015995044, 9.1558865011744 ], [ 4.801901786498715, 8.566085426954439, 3.587419572979739 ], [ 1.7045015088547697, 7.95925340587874, 5.642581854982513 ], [ 1.6350268879973553, 7.976324121061338, 0.3265466495278846 ], [ 1.7057852505443518, 7.517423862409978, 7.813155234945355 ], [ 1.749020477086632, 7.874259402420262, 2.5650747903743443 ], [ 6.224761761759088, 6.251176576663679, 6.476777851351387 ], [ 3.740014254252771, 6.21971086574765, 6.2877564032096105 ], [ 6.159635242746629, 6.1392529834610015, 1.2596446731456161 ], [ 3.6964345882302063, 6.136934962026411, 1.3317844064357554 ], [ 1.6270126824178512, 5.236057425555416, 9.878393420498616 ], [ 1.7332907212895152, 5.183426980980037, 4.556504761304436 ], [ 4.868352935329611, 5.158934629528217, 8.312287151307856 ], [ 4.934926616223029, 4.831299457114264, 3.106639479048902 ], [ 1.6268255762230288, 4.364296822885736, 7.5058927809511 ], [ 1.5602518953296112, 4.0366616504717845, 2.300245108692145 ], [ 5.041391761289515, 4.012169299019964, 6.056027498695565 ], [ 4.935113722417851, 3.959538854444584, 0.7341388395013844 ], [ 2.851534202746629, 3.0563432965389983, 9.352887586854385 ], [ 0.38833354823020644, 3.058661317973589, 9.280747853564247 ], [ 2.916660721759088, 2.9444197033363215, 4.135754408648613 ], [ 0.4319132142527712, 2.9758854142523505, 4.3247758567903904 ], [ 5.057121517086632, 1.3213368775797383, 8.047457469625657 ], [ 5.013886290544352, 1.6781724175900217, 2.7993770250546453 ], [ 4.943127927997355, 1.2192721589386628, 10.285985610472117 ], [ 5.012602548854769, 1.2363428741212603, 4.969950405017488 ], [ 1.493800746498715, 0.6295108530455613, 7.025112687020262 ], [ 1.651690785366147, 0.8489112640049558, 1.4566457588256005 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.10304358, 0, 0 ], [ 0, -0.07112716, 0.01535659 ], [ 0, 0.01535664, 0.07588015 ] ]
-328.724243
-356.984243
[ [ -0.00088643, 0.00019434, 0.00133145 ], [ -0.0003939, -0.00024159, 0.00093904 ], [ 0.00110877, -0.00121683, 0.00064797 ], [ 0.00052834, -0.00072523, -0.00123534 ], [ 0.00063043, -0.00171048, -0.00052225 ], [ 0.00063043, 0.00171048, 0.00052225 ], [ 0.00110877, 0.00121683, -0.00064797 ], [ 0.00052834, 0.00072523, 0.00123534 ], [ -0.0003939, 0.00024159, -0.00093904 ], [ -0.00088643, -0.00019434, -0.00133145 ], [ 0.00534623, -0.00118193, -0.0015756 ], [ -0.00441995, -0.00139287, 0.00304303 ], [ -0.00441995, 0.00139287, -0.00304303 ], [ 0.00534623, 0.00118193, 0.0015756 ], [ -0.00334005, -0.00118442, -0.0026655 ], [ 0.00042538, 0.00124083, 0.00097541 ], [ 0.00042538, -0.00124083, -0.00097541 ], [ -0.00334005, 0.00118442, 0.0026655 ], [ -0.00090698, -0.00165854, 0.00279488 ], [ -0.00158925, 0.00012096, 0.00313648 ], [ -0.00158925, -0.00012096, -0.00313648 ], [ -0.00090698, 0.00165854, -0.00279488 ], [ -0.00073481, 0.00159912, -0.00362077 ], [ 0.00100057, -0.0003672, -0.00034619 ], [ 0.00082403, 0.00050349, -0.00029679 ], [ 0.00005785, 0.00079089, -0.0005058 ], [ -0.0001288, 0.00157516, -0.00167347 ], [ -0.00042299, -0.00161338, 0.0011104 ], [ 0.00179502, 0.0000561, 0.00018072 ], [ 0.0017425, -0.00512561, 0.00346017 ], [ 0.00319947, 0.001949, -0.00234676 ], [ -0.00056214, 0.00100976, -0.00300256 ], [ 0.00004526, 0.00146516, 0.00260484 ], [ -0.00347553, -0.00208922, -0.00022932 ], [ 0.00050228, -0.00155147, -0.00273719 ], [ -0.0003453, -0.00096152, 0.00377021 ], [ -0.0003453, 0.00096152, -0.00377021 ], [ 0.00050228, 0.00155147, 0.00273719 ], [ -0.00347553, 0.00208922, 0.00022932 ], [ 0.00004526, -0.00146516, -0.00260484 ], [ 0.00319947, -0.001949, 0.00234676 ], [ -0.00056214, -0.00100976, 0.00300256 ], [ 0.00179502, -0.0000561, -0.00018072 ], [ 0.0017425, 0.00512561, -0.00346017 ], [ -0.00042299, 0.00161338, -0.0011104 ], [ -0.0001288, -0.00157516, 0.00167347 ], [ 0.00005785, -0.00079089, 0.0005058 ], [ 0.00082403, -0.00050349, 0.00029679 ], [ 0.00100057, 0.0003672, 0.00034619 ], [ -0.00073481, -0.00159912, 0.00362077 ] ]
pbe
true
4
agm005266099-pbe-86
86
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61620932, 0, 0 ], [ 0, 9.03556667, 0.08761803 ], [ 0, 0.16000759, 10.52522803 ] ]
agm005266099
[ [ 4.9636715726375344, 8.469391309413165, 6.570863696163267 ], [ 5.045494696432627, 8.23332764611838, 1.2827338597551021 ], [ 6.571325088297306, 6.711945516540619, 9.296470908731749 ], [ 3.3256177660700397, 6.731249556603427, 9.387260429724009 ], [ 3.442871947853503, 6.730335585692282, 3.8913413187862886 ], [ 0.1347672878535032, 2.4652386743077175, 6.72150474121371 ], [ 3.2632204282973065, 2.4836287434593802, 1.316375151268251 ], [ 0.017513106070040002, 2.4643247033965725, 1.2255856302759898 ], [ 1.737390036432627, 0.9622466138816201, 9.330112200244896 ], [ 1.6555669126375345, 0.7261829505868345, 4.041982363836733 ], [ 1.6299687326163612, 5.953424320894903, 6.357567280434121 ], [ 1.5916964096976096, 5.942097136026474, 1.3569114805277205 ], [ 4.8998010696976095, 3.253477123973526, 9.255934579472278 ], [ 4.938073392616362, 3.2421499391050967, 4.255278779565878 ], [ 4.9621723396056225, 5.385166736630875, 6.781020345715041 ], [ 4.9428102676790155, 5.237250900115801, 1.5867363788793638 ], [ 1.6347056076790154, 3.9583233598841976, 9.026109681120635 ], [ 1.6540676796056224, 3.810407523369124, 3.831825714284957 ], [ 1.6352505848407037, 8.43391606050942, 6.863019174873468 ], [ 1.683458336971113, 8.586796765886985, 1.4868286013165295 ], [ 4.991562996971114, 0.6087774941130122, 9.126017458683469 ], [ 4.943355244840704, 0.7616581994905812, 3.7498268851265317 ], [ 4.959723945184663, 8.346795118680518, 9.15567367462412 ], [ 4.801816994531206, 8.566019761079525, 3.587602619283545 ], [ 1.704594148454319, 7.959195161411463, 5.642870659702065 ], [ 1.6350176281105464, 7.976429387764233, 0.32686918944989785 ], [ 1.7058653207509706, 7.517444000155132, 7.813586656208021 ], [ 1.7490539503291345, 7.873940942142416, 2.5654096784720712 ], [ 6.224839763824735, 6.251119027716438, 6.476875884455778 ], [ 3.7400473258850466, 6.219636577874729, 6.287848562031484 ], [ 6.1597202528893815, 6.1391836713770696, 1.2597313787026714 ], [ 3.6964600035332595, 6.136883337715436, 1.33178394320244 ], [ 1.627006258731238, 5.236110284101439, 9.878761977511807 ], [ 1.7333168333268618, 5.1834305463761945, 4.556656753370898 ], [ 4.868399613995585, 5.158861701894301, 8.312449753179886 ], [ 4.934941543772647, 4.831232753599268, 3.1066693412487085 ], [ 1.6268368837726461, 4.364341506400732, 7.506176718751291 ], [ 1.5602949539955848, 4.036712558105699, 2.3003963068201148 ], [ 5.041421493326862, 4.012143713623805, 6.0561893066291015 ], [ 4.9351109187312385, 3.9594639758985606, 0.7340840824881925 ], [ 2.851615592889381, 3.0563905886229303, 9.353114681297328 ], [ 0.38835534353325923, 3.0586909222845637, 9.28106211679756 ], [ 2.9167351038247356, 2.9444552322835613, 4.135970175544221 ], [ 0.43194266588504643, 2.9759376821252705, 4.324997497968515 ], [ 5.057158610329135, 1.3216333178575839, 8.047436381527927 ], [ 5.013969980750971, 1.6781302598448673, 2.7992594037919782 ], [ 4.943122288110547, 1.2191448722357667, 10.285976870550101 ], [ 5.012698808454319, 1.236379098588536, 4.969975400297935 ], [ 1.4937123345312056, 0.6295544989204743, 7.025243440716454 ], [ 1.6516192851846632, 0.8487791413194818, 1.457172385375881 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.08580648, 0, 0 ], [ 0, 0.02000453, 0.02498603 ], [ 0, 0.0249859, 0.05363547 ] ]
-328.72425
-356.98425
[ [ -0.00086842, -0.00015845, 0.00167446 ], [ -0.0003676, -0.00009901, 0.00102716 ], [ 0.00130679, -0.00113197, 0.0005364 ], [ 0.00036502, -0.00056258, -0.00114104 ], [ 0.0005652, -0.00154517, -0.00038169 ], [ 0.0005652, 0.00154517, 0.00038169 ], [ 0.00130679, 0.00113197, -0.0005364 ], [ 0.00036502, 0.00056258, 0.00114104 ], [ -0.0003676, 0.00009901, -0.00102716 ], [ -0.00086842, 0.00015845, -0.00167446 ], [ 0.00630308, 0.0001542, -0.00131309 ], [ -0.00268884, -0.00070986, 0.00236099 ], [ -0.00268884, 0.00070986, -0.00236099 ], [ 0.00630308, -0.0001542, 0.00131309 ], [ -0.00679381, 0.00016673, -0.00224253 ], [ -0.00152117, 0.0018399, 0.0003621 ], [ -0.00152117, -0.0018399, -0.0003621 ], [ -0.00679381, -0.00016673, 0.00224253 ], [ 0.00150081, -0.01016901, 0.00413735 ], [ 0.00068092, 0.00779335, 0.00218471 ], [ 0.00068092, -0.00779335, -0.00218471 ], [ 0.00150081, 0.01016901, -0.00413735 ], [ -0.00141038, -0.00043435, -0.00395755 ], [ -0.00020668, -0.00788041, -0.00123458 ], [ 0.00010105, 0.00030393, 0.00126998 ], [ -0.000882, -0.00397025, -0.00256114 ], [ -0.00103609, 0.00211028, -0.00569906 ], [ -0.00111571, -0.00615768, 0.00358388 ], [ 0.00191133, 0.00029289, 0.00044819 ], [ 0.00359159, -0.00592792, 0.00449434 ], [ 0.00157241, 0.00149797, -0.00245548 ], [ 0.0009082, 0.00005814, -0.00267179 ], [ 0.00042104, 0.00037716, 0.00139268 ], [ -0.00308897, -0.00112576, 0.00048267 ], [ 0.00096964, -0.00016888, -0.0041609 ], [ -0.00021743, -0.00088655, 0.00316423 ], [ -0.00021743, 0.00088655, -0.00316423 ], [ 0.00096964, 0.00016888, 0.0041609 ], [ -0.00308897, 0.00112576, -0.00048267 ], [ 0.00042104, -0.00037716, -0.00139268 ], [ 0.00157241, -0.00149797, 0.00245548 ], [ 0.0009082, -0.00005814, 0.00267179 ], [ 0.00191133, -0.00029289, -0.00044819 ], [ 0.00359159, 0.00592792, -0.00449434 ], [ -0.00111571, 0.00615768, -0.00358388 ], [ -0.00103609, -0.00211028, 0.00569906 ], [ -0.000882, 0.00397025, 0.00256114 ], [ 0.00010105, -0.00030393, -0.00126998 ], [ -0.00020668, 0.00788041, 0.00123458 ], [ -0.00141038, 0.00043435, 0.00395755 ] ]
pbe
true
4
agm005266099-pbe-87
87
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61627716, 0, 0 ], [ 0, 9.03542377, 0.08777035 ], [ 0, 0.16018054, 10.52542978 ] ]
agm005266099
[ [ 4.9635350290355245, 8.46947387139605, 6.5710988954147105 ], [ 5.045396638429686, 8.233228174577128, 1.28283752542911 ], [ 6.571356475524353, 6.712044815599755, 9.296784003590759 ], [ 3.3257320549216995, 6.731266735500036, 9.387484459462206 ], [ 3.443027665948414, 6.730144575121063, 3.8914778219920128 ], [ 0.1348890859484136, 2.4654597348789364, 6.721722308007986 ], [ 3.263217895524353, 2.483559494400244, 1.3164161264092398 ], [ 0.0175934749216992, 2.464337574499963, 1.2257156705377936 ], [ 1.737258058429686, 0.962376135422871, 9.33036260457089 ], [ 1.6553964490355244, 0.7261304386039503, 4.04210123458529 ], [ 1.6300908429678145, 5.9534178319707465, 6.357778424527357 ], [ 1.5916022384960329, 5.941968728805735, 1.3571493400227137 ], [ 4.899740818496032, 3.2536355811942643, 9.256050789977285 ], [ 4.938229422967814, 3.2421864780292524, 4.255421705472643 ], [ 4.9622236167396405, 5.385158052078935, 6.781159020170823 ], [ 4.942884304763733, 5.237212283899967, 1.5867759184300225 ], [ 1.6347457247637325, 3.958392026100032, 9.026424211569976 ], [ 1.654085036739641, 3.8104462579210656, 3.8320411098291762 ], [ 1.63524432741051, 8.433813738104893, 6.863385640623177 ], [ 1.6833823089807503, 8.586635462197528, 1.4872709449266521 ], [ 4.991520888980751, 0.6089688478024711, 9.125929185073348 ], [ 4.94338290741051, 0.7617905718951047, 3.7498144893768224 ], [ 4.959692824563169, 8.346925860086024, 9.155513643033991 ], [ 4.80178670281669, 8.565883221347297, 3.587785686798054 ], [ 1.7046903603883885, 7.959182439933861, 5.643188708536911 ], [ 1.6350126915471384, 7.976482374258753, 0.32713204574734667 ], [ 1.705935146773271, 7.517527786740523, 7.8139412301976545 ], [ 1.7490833967605257, 7.873608598064917, 2.5657808184531925 ], [ 6.224990727245914, 6.2511052140544345, 6.477020327253719 ], [ 3.7401599756472304, 6.21952182954772, 6.288042673869367 ], [ 6.159871871856219, 6.139162105128927, 1.259795179945727 ], [ 3.6965286051017525, 6.136857214680341, 1.3317710307468815 ], [ 1.6270216843188336, 5.236198765923162, 9.879167024536608 ], [ 1.73331244154532, 5.183441663345377, 4.556833545441575 ], [ 4.868498162281568, 5.158831084317818, 8.312593023884347 ], [ 4.934997239249611, 4.831182655871449, 3.1067697983696845 ], [ 1.6268586592496113, 4.36442165412855, 7.506430331630315 ], [ 1.5603595822815686, 4.0367732256821816, 2.3006071061156534 ], [ 5.0414510215453205, 4.012162646654623, 6.056366584558425 ], [ 4.935160264318834, 3.9594055440768376, 0.7340331054633897 ], [ 2.8517332918562195, 3.0564422048710727, 9.353404950054275 ], [ 0.388390025101752, 3.0587470953196583, 9.281429099253119 ], [ 2.916852147245915, 2.9444990959455652, 4.13617980274628 ], [ 0.43202139564723, 2.9760824804522796, 4.325157456130632 ], [ 5.057221976760526, 1.321995711935083, 8.047419311546808 ], [ 5.014073726773271, 1.6780765232594774, 2.7992588998023455 ], [ 4.943151271547139, 1.219121935741247, 10.286068084252653 ], [ 5.012828940388388, 1.2364218700661385, 4.970011421463088 ], [ 1.4936481228166896, 0.6297210886527025, 7.025414443201946 ], [ 1.6515542445631692, 0.8486784499139739, 1.4576864869660082 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.06414279, 0, 0 ], [ 0, 0.02496571, -0.00324396 ], [ 0, -0.00324396, -0.00274207 ] ]
-328.724261
-356.984261
[ [ -0.00065562, -0.00023641, 0.00153781 ], [ -0.00031889, -0.00001939, 0.00137252 ], [ 0.00149511, -0.00128408, 0.00045688 ], [ 0.00003594, -0.00066962, -0.00080981 ], [ 0.00050012, -0.0012409, -0.00036905 ], [ 0.00050012, 0.0012409, 0.00036905 ], [ 0.00149511, 0.00128408, -0.00045688 ], [ 0.00003594, 0.00066962, 0.00080981 ], [ -0.00031889, 0.00001939, -0.00137252 ], [ -0.00065562, 0.00023641, -0.00153781 ], [ 0.00558448, 0.00052271, -0.00199483 ], [ -0.00082979, 0.0004845, 0.00167512 ], [ -0.00082979, -0.0004845, -0.00167512 ], [ 0.00558448, -0.00052271, 0.00199483 ], [ -0.00152505, 0.00045874, -0.00074661 ], [ -0.00138161, 0.00103345, -0.00048711 ], [ -0.00138161, -0.00103345, 0.00048711 ], [ -0.00152505, -0.00045874, 0.00074661 ], [ 0.00150202, -0.0002877, 0.00209735 ], [ 0.00218389, 0.00409923, 0.00101817 ], [ 0.00218389, -0.00409923, -0.00101817 ], [ 0.00150202, 0.0002877, -0.00209735 ], [ -0.00185028, -0.004017, -0.00418482 ], [ 0.0001262, -0.00223411, -0.00014778 ], [ -0.00011754, -0.00052437, 0.00271522 ], [ -0.00125675, -0.00392414, 0.00033117 ], [ -0.001072, -0.00161426, -0.00375602 ], [ -0.0018383, -0.00591689, 0.00113707 ], [ -0.00020182, -0.00085106, 0.00098365 ], [ 0.00043963, -0.00332274, 0.00326755 ], [ -0.00168875, 0.00001912, -0.00189084 ], [ 0.00183614, -0.00066602, -0.00211749 ], [ 0.00075398, -0.00184756, -0.00103603 ], [ -0.00259002, 0.00037006, 0.00177522 ], [ 0.00089818, 0.00076665, -0.00398173 ], [ -0.00002928, -0.00015051, 0.00059972 ], [ -0.00002928, 0.00015051, -0.00059972 ], [ 0.00089818, -0.00076665, 0.00398173 ], [ -0.00259002, -0.00037006, -0.00177522 ], [ 0.00075398, 0.00184756, 0.00103603 ], [ -0.00168875, -0.00001912, 0.00189084 ], [ 0.00183614, 0.00066602, 0.00211749 ], [ -0.00020182, 0.00085106, -0.00098365 ], [ 0.00043963, 0.00332274, -0.00326755 ], [ -0.0018383, 0.00591689, -0.00113707 ], [ -0.001072, 0.00161426, 0.00375602 ], [ -0.00125675, 0.00392414, -0.00033117 ], [ -0.00011754, 0.00052437, -0.00271522 ], [ 0.0001262, 0.00223411, 0.00014778 ], [ -0.00185028, 0.004017, 0.00418482 ] ]
pbe
true
4
agm005266099-pbe-88
88
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61634272, 0, 0 ], [ 0, 9.03528566, 0.08791757 ], [ 0, 0.16034769, 10.52562477 ] ]
agm005266099
[ [ 4.963403056722531, 8.469553513238761, 6.57132632508719 ], [ 5.045301800996371, 8.233132061949, 1.2829377761260992 ], [ 6.571386854610697, 6.712140690007672, 9.297086602280107 ], [ 3.3258424866268577, 6.731283475492976, 9.387700894884116 ], [ 3.4431782301821627, 6.729959991002456, 3.8916098273347997 ], [ 0.13500687018216317, 2.465673358997544, 6.721932512665202 ], [ 3.2632154946106975, 2.4834926599923275, 1.316455737719894 ], [ 0.0176711266268576, 2.464349874507023, 1.225841445115886 ], [ 1.7371304409963713, 0.962501288051, 9.3306045638739 ], [ 1.655231696722531, 0.7260798367612381, 4.0422160149128095 ], [ 1.6302088208823453, 5.953411702556125, 6.3579824322675575 ], [ 1.5915112217450367, 5.941844590154061, 1.3573792536853517 ], [ 4.8996825817450365, 3.2537887598459383, 9.256163086314649 ], [ 4.938380180882345, 3.242221647443875, 4.255559907732442 ], [ 4.962273183876237, 5.385149582481098, 6.781293028374047 ], [ 4.9429559111806425, 5.237174900977589, 1.5868142558179197 ], [ 1.6347845511806431, 3.95845844902241, 9.02672808418208 ], [ 1.6541018238762366, 3.8104837675189005, 3.832249311625954 ], [ 1.6352382338009535, 8.433714849947284, 6.863739708082831 ], [ 1.6833087425256958, 8.58647960353394, 1.487698420913375 ], [ 4.991480102525696, 0.60915374646606, 9.125843919086625 ], [ 4.943409593800953, 0.7619185000527152, 3.7498026319171696 ], [ 4.959662772019487, 8.347052290061947, 9.15535899104407 ], [ 4.801757401317676, 8.565751264501074, 3.5879625567030207 ], [ 1.7047833399285728, 7.959170156468126, 5.643496208722071 ], [ 1.6350079850742976, 7.9765336048108395, 0.3273861958752037 ], [ 1.7060025995650143, 7.517608839432225, 7.814283901011834 ], [ 1.7491117775377374, 7.873287442317554, 2.566139387043902 ], [ 6.22513656990888, 6.2510918904602075, 6.477160020439896 ], [ 3.740268889984099, 6.219410977489995, 6.288230204932079 ], [ 6.1600184586952125, 6.139141345169797, 1.2598569476563521 ], [ 3.696594940996796, 6.13683180060145, 1.331758457352344 ], [ 1.6270366815286685, 5.236284193338522, 9.879558468963193 ], [ 1.7333082459704543, 5.18345246408347, 4.5570044459392545 ], [ 4.868593379755165, 5.158801524923546, 8.312731641326128 ], [ 4.93505110187935, 4.831134149839616, 3.1068668572090865 ], [ 1.6268797418793501, 4.364499200160385, 7.506675482790914 ], [ 1.5604220197551646, 4.036831825076454, 2.3008106986738732 ], [ 5.041479605970454, 4.012180885916529, 6.056537894060745 ], [ 4.935208041528668, 3.959349156661478, 0.733983871036808 ], [ 2.8518470986952127, 3.056492004830202, 9.35368539234365 ], [ 0.38842358099679675, 3.0588015493985505, 9.281783882647657 ], [ 2.91696520990888, 2.944541459539793, 4.136382319560104 ], [ 0.43209752998409917, 2.976222372510005, 4.325312135067921 ], [ 5.057283137537737, 1.3223459076824455, 8.047402952956098 ], [ 5.014173959565014, 1.6780245105677742, 2.799258438988167 ], [ 4.943179345074298, 1.2190997451891603, 10.286156144124798 ], [ 5.012954699928573, 1.2364631935318735, 4.97004613127793 ], [ 1.4935860413176767, 0.6298820854989269, 7.02557978329698 ], [ 1.651491412019488, 0.8485810599380538, 1.4581833489559322 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.04235439, 0, 0 ], [ 0, 0.02946064, -0.03098314 ], [ 0, -0.03098295, -0.05847398 ] ]
-328.724267
-356.984267
[ [ -0.00042149, -0.00028496, 0.00137794 ], [ -0.00026391, 0.0000618, 0.00167287 ], [ 0.00164262, -0.00137857, 0.00036696 ], [ -0.00023984, -0.00074708, -0.00046712 ], [ 0.00044663, -0.00092368, -0.00034399 ], [ 0.00044663, 0.00092368, 0.00034399 ], [ 0.00164262, 0.00137857, -0.00036696 ], [ -0.00023984, 0.00074708, 0.00046712 ], [ -0.00026391, -0.0000618, -0.00167287 ], [ -0.00042149, 0.00028496, -0.00137794 ], [ 0.00450402, 0.00082617, -0.00250627 ], [ 0.00091277, 0.00154041, 0.00103758 ], [ 0.00091277, -0.00154041, -0.00103758 ], [ 0.00450402, -0.00082617, 0.00250627 ], [ 0.00357732, 0.00071787, 0.00070443 ], [ -0.00121303, 0.00027322, -0.00136216 ], [ -0.00121303, -0.00027322, 0.00136216 ], [ 0.00357732, -0.00071787, -0.00070443 ], [ 0.00152723, 0.00915063, 0.00020536 ], [ 0.00364321, 0.00055139, 0.00005094 ], [ 0.00364321, -0.00055139, -0.00005094 ], [ 0.00152723, -0.00915063, -0.00020536 ], [ -0.00226068, -0.00749278, -0.00438182 ], [ 0.00047429, 0.0031666, 0.00085604 ], [ -0.00032469, -0.00131309, 0.00409799 ], [ -0.00163011, -0.00401509, 0.00309856 ], [ -0.0010962, -0.00514643, -0.00197025 ], [ -0.00253722, -0.00565263, -0.00121853 ], [ -0.00215466, -0.00192413, 0.00152282 ], [ -0.00254087, -0.00085777, 0.00214573 ], [ -0.00477783, -0.00138775, -0.00142363 ], [ 0.00276923, -0.0013809, -0.0016214 ], [ 0.00108557, -0.00402855, -0.00329887 ], [ -0.00212874, 0.00182326, 0.00299341 ], [ 0.00082404, 0.00166205, -0.00385351 ], [ 0.00018235, 0.00054503, -0.00180025 ], [ 0.00018235, -0.00054503, 0.00180025 ], [ 0.00082404, -0.00166205, 0.00385351 ], [ -0.00212874, -0.00182326, -0.00299341 ], [ 0.00108557, 0.00402855, 0.00329887 ], [ -0.00477783, 0.00138775, 0.00142363 ], [ 0.00276923, 0.0013809, 0.0016214 ], [ -0.00215466, 0.00192413, -0.00152282 ], [ -0.00254087, 0.00085777, -0.00214573 ], [ -0.00253722, 0.00565263, 0.00121853 ], [ -0.0010962, 0.00514643, 0.00197025 ], [ -0.00163011, 0.00401509, -0.00309856 ], [ -0.00032469, 0.00131309, -0.00409799 ], [ 0.00047429, -0.0031666, -0.00085604 ], [ -0.00226068, 0.00749278, 0.00438182 ] ]
pbe
true
4
agm005266099-pbe-89
89
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.60786522, 0, 0 ], [ 0, 9.03158516, 0.03217076 ], [ 0, 0.09603116, 10.49027133 ] ]
agm005266099
[ [ 4.9588063756968, 8.413573151093148, 6.4743538917944585 ], [ 5.017247326882263, 8.239861363249895, 1.319630169586879 ], [ 6.575197322004016, 6.705262218035639, 9.242543894480455 ], [ 3.322655467471652, 6.71614876900642, 9.272442466130219 ], [ 3.382109734788602, 6.700993405312127, 3.8793965770210885 ], [ 0.07817712478860239, 2.426622914687874, 6.6430455129789125 ], [ 3.271264712004016, 2.4223541019643626, 1.2798981955195443 ], [ 0.0187228574716524, 2.41146755099358, 1.2499996238697815 ], [ 1.713314716882263, 0.8877549567501047, 9.20281192041312 ], [ 1.6548737656968, 0.7140431689068525, 4.0480881982055426 ], [ 1.6058755199893693, 5.905637859368405, 6.322761713824824 ], [ 1.5963544452298277, 5.930852391477795, 1.291125968827218 ], [ 4.900287055229827, 3.1967639285222047, 9.231316121172783 ], [ 4.909808129989369, 3.2219784606315947, 4.199680376175176 ], [ 4.948983387575357, 5.343635369601804, 6.7728616350592326 ], [ 4.942028741588611, 5.222663325199866, 1.5711563377719626 ], [ 1.6380961315886111, 3.904952994800135, 8.951285752228037 ], [ 1.6450507775753567, 3.7839809503981963, 3.749580454940768 ], [ 1.6446651425611174, 8.430598651319244, 6.710761769667825 ], [ 1.688632027532736, 8.56222034792078, 1.4278241633131878 ], [ 4.992564637532736, 0.5653959720792217, 9.094617926686814 ], [ 4.948597752561118, 0.6970176686807568, 3.8116803203321745 ], [ 4.949434969084491, 8.302382742060411, 9.03993257395418 ], [ 4.838872895088626, 8.47411587327027, 3.6993052921326477 ], [ 1.7246080210938086, 7.867911043935243, 5.529354153158904 ], [ 1.6341192539846063, 7.978774527534901, 0.2525264187678518 ], [ 1.671723161221278, 7.5877604449449185, 7.727349211008095 ], [ 1.766632986634573, 7.830425202042363, 2.491490370459356 ], [ 6.209588566651114, 6.215893231539528, 6.465084482815595 ], [ 3.7128969567130192, 6.179980309501054, 6.321234458725494 ], [ 6.1651778313726675, 6.115801414755127, 1.2387912132886798 ], [ 3.709489809248282, 6.122974965701383, 1.2658423900394409 ], [ 1.6456684147374703, 5.214041868250981, 9.759373285110108 ], [ 1.717974319120798, 5.137446166073428, 4.509357339434443 ], [ 4.8851274890780605, 5.09984215361294, 8.300737308649994 ], [ 4.908605432440678, 4.8531595399539444, 3.103829925711542 ], [ 1.604672822440677, 4.274456780046056, 7.418612164288459 ], [ 1.5811948790780603, 4.02777416638706, 2.221704781350007 ], [ 5.0219069291207985, 3.9901701539265733, 6.013084750565557 ], [ 4.94960102473747, 3.9135744517490196, 0.763068804889891 ], [ 2.861245221372668, 3.0118149052448726, 9.283650876711322 ], [ 0.4055571992482824, 3.0046413542986175, 9.25659969996056 ], [ 2.9056559566511133, 2.9117230884604717, 4.0573576071844055 ], [ 0.4089643467130188, 2.947636010498946, 4.2012076312745075 ], [ 5.070565596634573, 1.297191117957637, 8.030951719540644 ], [ 4.975655771221278, 1.5398558750550826, 2.7950928789919067 ], [ 4.938051863984606, 1.148841792465099, 10.269915671232148 ], [ 5.028540631093809, 1.2597052760647574, 4.993087936841097 ], [ 1.5349402850886258, 0.6535004467297315, 6.8231367978673525 ], [ 1.6455023590844915, 0.8252335779395905, 1.482509516045819 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 1.62451043, 0, 0 ], [ 0, -1.25267585, -0.04269535 ], [ 0, -0.04269555, -2.16931166 ] ]
-328.660643
-356.920643
[ [ 0.00473482, 0.00455278, 0.01095691 ], [ 0.01922312, -0.01700174, -0.01253104 ], [ -0.00834781, -0.03891842, 0.008766 ], [ -0.00891251, -0.03270107, 0.04934203 ], [ 0.04301796, 0.00024256, -0.01653645 ], [ 0.04301796, -0.00024256, 0.01653645 ], [ -0.00834781, 0.03891842, -0.008766 ], [ -0.00891251, 0.03270107, -0.04934203 ], [ 0.01922312, 0.01700174, 0.01253104 ], [ 0.00473482, -0.00455278, -0.01095691 ], [ 0.03916545, -0.02202588, -0.08462889 ], [ 0.09122133, -0.05393812, -0.02586882 ], [ 0.09122133, 0.05393812, 0.02586882 ], [ 0.03916545, 0.02202588, 0.08462889 ], [ 0.02688454, -0.04545713, -0.05171308 ], [ 0.03107989, 0.046933, -0.09083776 ], [ 0.03107989, -0.046933, 0.09083776 ], [ 0.02688454, 0.04545713, 0.05171308 ], [ -0.01338577, -0.08489091, 0.0168826 ], [ -0.06346539, 0.13866825, -0.16504429 ], [ -0.06346539, -0.13866825, 0.16504429 ], [ -0.01338577, 0.08489091, -0.0168826 ], [ 0.02953961, 0.0308796, -0.00709615 ], [ -0.01248805, 0.09429769, -0.07925743 ], [ -0.02547355, 0.01643254, -0.01871244 ], [ 0.01195741, 0.00889809, 0.10745537 ], [ 0.01571713, 0.00805708, -0.03297437 ], [ 0.0217864, -0.00080346, 0.03983217 ], [ -0.03576187, 0.01468623, -0.02287702 ], [ 0.00684437, 0.01107117, -0.04796852 ], [ -0.06356216, 0.03115238, 0.00607557 ], [ -0.04815413, -0.02412605, 0.03463149 ], [ -0.03358321, -0.06534239, -0.02337327 ], [ -0.01017094, 0.03629504, 0.05520045 ], [ -0.007775, -0.00920163, -0.03336251 ], [ -0.01009162, -0.08248044, -0.0525669 ], [ -0.01009162, 0.08248044, 0.0525669 ], [ -0.007775, 0.00920163, 0.03336251 ], [ -0.01017094, -0.03629504, -0.05520045 ], [ -0.03358321, 0.06534239, 0.02337327 ], [ -0.06356216, -0.03115238, -0.00607557 ], [ -0.04815413, 0.02412605, -0.03463149 ], [ -0.03576187, -0.01468623, 0.02287702 ], [ 0.00684437, -0.01107117, 0.04796852 ], [ 0.0217864, 0.00080346, -0.03983217 ], [ 0.01571713, -0.00805708, 0.03297437 ], [ 0.01195741, -0.00889809, -0.10745537 ], [ -0.02547355, -0.01643254, 0.01871244 ], [ -0.01248805, -0.09429769, 0.07925743 ], [ 0.02953961, -0.0308796, 0.00709615 ] ]
pbe
true
4
agm005266099-pbe-9
9
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61644236, 0, 0 ], [ 0, 9.03518648, 0.08802275 ], [ 0, 0.16046742, 10.52573261 ] ]
agm005266099
[ [ 4.963295917980699, 8.469631759036453, 6.571484778819864 ], [ 5.045233609344821, 8.233066554177146, 1.2830194215572945 ], [ 6.5714793996406895, 6.712198969400708, 9.297287413992057 ], [ 3.325963434846034, 6.731275226594511, 9.387804098500304 ], [ 3.4433498409490575, 6.729776554238506, 3.891675000645196 ], [ 0.1351286609490576, 2.465877345761494, 6.722080359354805 ], [ 3.2632582196406896, 2.4834549305992923, 1.3164679460079431 ], [ 0.0177422548460344, 2.464378673405489, 1.2259512614996961 ], [ 1.737012429344821, 0.9625873458228551, 9.330735938442706 ], [ 1.6550747379806992, 0.7260221409635482, 4.042270581180137 ], [ 1.6304060604500987, 5.953416522157653, 6.358065897231627 ], [ 1.5914471245459467, 5.9417673305943355, 1.3575841678457363 ], [ 4.899668304545947, 3.2538865694056653, 9.256171192154266 ], [ 4.938627240450098, 3.242237377842347, 4.255689462768373 ], [ 4.962407329771751, 5.385146598250665, 6.781360961446681 ], [ 4.943032136951269, 5.237157001199077, 1.586795656603873 ], [ 1.6348109569512688, 3.958496898800923, 9.026959703396127 ], [ 1.654186149771751, 3.8105073017493365, 3.83239439855332 ], [ 1.6352665651721783, 8.433775061598254, 6.863999091637339 ], [ 1.6833071636952426, 8.586364955637585, 1.4880662124373905 ], [ 4.991528343695243, 0.6092889443624154, 9.12568914756261 ], [ 4.943487745172178, 0.761878838401745, 3.7497562683626606 ], [ 4.959623726306475, 8.34704575963467, 9.15503439295783 ], [ 4.801763285163283, 8.56569444585204, 3.5880858474979638 ], [ 1.7048770966109608, 7.959144314864171, 5.643785906954072 ], [ 1.6349854987007255, 7.976545873511026, 0.3276481608816844 ], [ 1.7060589917097275, 7.517599451345621, 7.814492775946831 ], [ 1.7491069551567833, 7.872903792476764, 2.566414584438464 ], [ 6.225275971921974, 6.251045152731041, 6.4772457437364865 ], [ 3.74035260930573, 6.219288261588753, 6.2883741883767375 ], [ 6.160114865641444, 6.139116737747049, 1.2598587968636972 ], [ 3.696725045507938, 6.13680264371078, 1.331684966761652 ], [ 1.6270779899430186, 5.236280590313191, 9.879786011192282 ], [ 1.7332785062633786, 5.183494384112117, 4.557163453302517 ], [ 4.868725717876323, 5.158786756199201, 8.312717985099965 ], [ 4.935133163404206, 4.831102336203138, 3.106887889471369 ], [ 1.6269119834042063, 4.364551563796862, 7.506867470528632 ], [ 1.5605045378763234, 4.036867143800799, 2.3010373749000355 ], [ 5.0414996862633785, 4.012159515887884, 6.056591906697484 ], [ 4.935299169943018, 3.959373309686809, 0.7339693488077182 ], [ 2.8518936856414445, 3.0565371622529502, 9.353896563136304 ], [ 0.3885038655079384, 3.0588512562892203, 9.28207039323835 ], [ 2.917054791921974, 2.944608747268959, 4.136509616263513 ], [ 0.43213142930573, 2.9763656384112473, 4.325381171623263 ], [ 5.057328135156783, 1.3227501075232355, 8.047340775561535 ], [ 5.014280171709728, 1.67805444865438, 2.7992625840531695 ], [ 4.943206678700726, 1.2191080264889744, 10.286107199118316 ], [ 5.013098276610961, 1.2365095851358279, 4.9699694530459295 ], [ 1.493542105163284, 0.6299594541479596, 7.025669512502036 ], [ 1.6514025463064754, 0.848608140365332, 1.4587209670421695 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.04399284, 0, 0 ], [ 0, 0.02650218, -0.02558234 ], [ 0, -0.02558218, -0.04890931 ] ]
-328.724279
-356.984279
[ [ -0.00030624, -0.00042281, 0.00132587 ], [ -0.0001654, 0.00012335, 0.00169684 ], [ 0.00188242, -0.00165129, 0.0001434 ], [ -0.00067408, -0.00107701, -0.0003991 ], [ 0.0004432, -0.00094691, -0.00019533 ], [ 0.0004432, 0.00094691, 0.00019533 ], [ 0.00188242, 0.00165129, -0.0001434 ], [ -0.00067408, 0.00107701, 0.0003991 ], [ -0.0001654, -0.00012335, -0.00169684 ], [ -0.00030624, 0.00042281, -0.00132587 ], [ 0.00349631, 0.00133374, -0.00149425 ], [ 0.0021732, 0.0018713, 0.00021537 ], [ 0.0021732, -0.0018713, -0.00021537 ], [ 0.00349631, -0.00133374, 0.00149425 ], [ 0.0047825, -0.00012849, -0.00114426 ], [ -0.00040829, -0.00007132, 0.00044279 ], [ -0.00040829, 0.00007132, -0.00044279 ], [ 0.0047825, 0.00012849, 0.00114426 ], [ 0.00185187, 0.00333113, -0.00069617 ], [ 0.00272334, -0.00023179, 0.00090438 ], [ 0.00272334, 0.00023179, -0.00090438 ], [ 0.00185187, -0.00333113, 0.00069617 ], [ -0.0016943, -0.00351829, -0.00396711 ], [ 0.00001041, -0.00093922, -0.00044825 ], [ -0.00022574, -0.00050985, 0.00270662 ], [ -0.00133495, -0.00182062, 0.00476476 ], [ -0.00116327, -0.00443776, -0.00091802 ], [ -0.00241534, -0.0027469, -0.00365908 ], [ -0.00201763, -0.00170981, 0.00106895 ], [ -0.00353195, 0.00084568, 0.00105508 ], [ -0.00477504, -0.00120494, -0.00141792 ], [ 0.0009262, -0.00060534, -0.0014483 ], [ 0.00112309, -0.00239383, -0.00236083 ], [ -0.00149991, 0.00152333, 0.0025298 ], [ 0.00069429, 0.00114958, -0.00037933 ], [ 0.0001053, 0.00103154, -0.00300684 ], [ 0.0001053, -0.00103154, 0.00300684 ], [ 0.00069429, -0.00114958, 0.00037933 ], [ -0.00149991, -0.00152333, -0.0025298 ], [ 0.00112309, 0.00239383, 0.00236083 ], [ -0.00477504, 0.00120494, 0.00141792 ], [ 0.0009262, 0.00060534, 0.0014483 ], [ -0.00201763, 0.00170981, -0.00106895 ], [ -0.00353195, -0.00084568, -0.00105508 ], [ -0.00241534, 0.0027469, 0.00365908 ], [ -0.00116327, 0.00443776, 0.00091802 ], [ -0.00133495, 0.00182062, -0.00476476 ], [ -0.00022574, 0.00050985, -0.00270662 ], [ 0.00001041, 0.00093922, 0.00044825 ], [ -0.0016943, 0.00351829, 0.00396711 ] ]
pbe
true
4
agm005266099-pbe-90
90
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.6166284, 0, 0 ], [ 0, 9.03500126, 0.08821917 ], [ 0, 0.16069099, 10.525934 ] ]
agm005266099
[ [ 4.963095843554676, 8.469777892230177, 6.571780579091449 ], [ 5.045106173588748, 8.232944274341039, 1.2831718637133804 ], [ 6.571652133116135, 6.71230765225776, 9.29766233333333 ], [ 3.326189286287736, 6.7312598822702485, 9.387996675763912 ], [ 3.4436703025136635, 6.7294340457486435, 3.8917968861821093 ], [ 0.135356102513664, 2.4662582042513566, 6.72235628381789 ], [ 3.263337933116136, 2.4833845977422406, 1.3164908366666694 ], [ 0.017875086287736, 2.4644323677297497, 1.2261564942360883 ], [ 1.7367919735887478, 0.9627479756589599, 9.330981306286619 ], [ 1.6547816435546758, 0.7259143577698226, 4.042372590908551 ], [ 1.630774398398388, 5.95342553677784, 6.358221866667666 ], [ 1.591327383203268, 5.941623197660722, 1.3579668235916835 ], [ 4.899641583203268, 3.254069052339278, 9.256186346408317 ], [ 4.939088598398388, 3.2422667132221594, 4.255931303332333 ], [ 4.962657822754596, 5.385141076016151, 6.781487773238465 ], [ 4.943174432601672, 5.237123578505393, 1.5867609258905941 ], [ 1.634860232601672, 3.9585686714946062, 9.027392244109405 ], [ 1.6543436227545958, 3.810551173983849, 3.8326653967615343 ], [ 1.6353194927789159, 8.433887419083364, 6.864483607817332 ], [ 1.6833041420974078, 8.586151011768695, 1.4887530570897372 ], [ 4.991618342097408, 0.609541238231303, 9.125400112910263 ], [ 4.943633692778916, 0.7618048309166362, 3.7496695621826666 ], [ 4.959550654057956, 8.347033478073703, 9.154428193006678 ], [ 4.80177423854346, 8.565588281482022, 3.5883161187294994 ], [ 1.7050522056527997, 7.959096125360181, 5.6443268753995595 ], [ 1.634943535953228, 7.976568917861089, 0.3281372414479353 ], [ 1.7061643285542718, 7.517582014503171, 7.814882938428765 ], [ 1.7490979099184878, 7.872187377051141, 2.566928239796923 ], [ 6.22553636767842, 6.250957818804053, 6.477405886099734 ], [ 3.740508992607516, 6.21905912464476, 6.2886429326536355 ], [ 6.1602949559961715, 6.139070798666817, 1.259862432881239 ], [ 3.696967938589896, 6.1367481775005865, 1.3315475152891865 ], [ 1.6271551026635878, 5.2362737639390184, 9.88021103281484 ], [ 1.733223096562356, 5.183572697679529, 4.557460352078752 ], [ 4.868972716573859, 5.158759061582184, 8.312692688046106 ], [ 4.935286485220896, 4.831042984024026, 3.106927166991714 ], [ 1.6269722852208959, 4.364649265975974, 7.507226003008285 ], [ 1.56065851657386, 4.036933188417816, 2.301460481953894 ], [ 5.041537296562356, 4.0121195523204705, 6.056692817921248 ], [ 4.935469302663588, 3.959418486060981, 0.7339421371851604 ], [ 2.851980755996172, 3.0566214513331826, 9.35429073711876 ], [ 0.388653738589896, 3.0589440724994126, 9.282605654710814 ], [ 2.91722216767842, 2.944734431195947, 4.136747283900267 ], [ 0.4321947926075159, 2.976633125355241, 4.325510237346363 ], [ 5.057412109918488, 1.3235048729488588, 8.047224930203075 ], [ 5.014478528554272, 1.6781102354968294, 2.799270231571235 ], [ 4.943257735953227, 1.2191233321389108, 10.286015928552064 ], [ 5.0133664056528, 1.236596124639818, 4.9698262946004395 ], [ 1.49346003854346, 0.6301039685179769, 7.0258370512705 ], [ 1.6512364540579558, 0.8486587719262957, 1.459724976993321 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.04516067, 0, 0 ], [ 0, 0.01663244, -0.01492578 ], [ 0, -0.01492581, -0.03286894 ] ]
-328.72429
-356.98429
[ [ -0.00006021, -0.00063657, 0.00116583 ], [ 0.00005303, 0.0001902, 0.00165967 ], [ 0.00224533, -0.00206196, -0.00024602 ], [ -0.00138314, -0.00164724, -0.00022409 ], [ 0.00045599, -0.0009256, 0.00003266 ], [ 0.00045599, 0.0009256, -0.00003266 ], [ 0.00224533, 0.00206196, 0.00024602 ], [ -0.00138314, 0.00164724, 0.00022409 ], [ 0.00005303, -0.0001902, -0.00165967 ], [ -0.00006021, 0.00063657, -0.00116583 ], [ 0.00141542, 0.0020763, 0.00067843 ], [ 0.00383489, 0.00220485, -0.00069827 ], [ 0.00383489, -0.00220485, 0.00069827 ], [ 0.00141542, -0.0020763, -0.00067843 ], [ 0.00706057, -0.00169468, -0.00457864 ], [ 0.00114142, -0.00065933, 0.00382245 ], [ 0.00114142, 0.00065933, -0.00382245 ], [ 0.00706057, 0.00169468, 0.00457864 ], [ 0.00255404, -0.00739981, -0.00246651 ], [ 0.00110466, -0.00172635, 0.00242721 ], [ 0.00110466, 0.00172635, -0.00242721 ], [ 0.00255404, 0.00739981, 0.00246651 ], [ -0.00051998, 0.00370965, -0.00296477 ], [ -0.00073194, -0.00852314, -0.00291592 ], [ 0.00000231, 0.00099688, 0.00003446 ], [ -0.00071371, 0.00191387, 0.00789624 ], [ -0.00122554, -0.00310773, 0.00101129 ], [ -0.00217078, 0.0026913, -0.00843585 ], [ -0.00190772, -0.00128755, 0.0003452 ], [ -0.00533861, 0.00419332, -0.0008957 ], [ -0.00486686, -0.00087537, -0.00133491 ], [ -0.00244754, 0.00082002, -0.00103275 ], [ 0.00125039, 0.00065206, -0.00069723 ], [ -0.00024169, 0.00095204, 0.0015756 ], [ 0.00045443, 0.00038355, 0.00620931 ], [ 0.00003524, 0.00202804, -0.00531897 ], [ 0.00003524, -0.00202804, 0.00531897 ], [ 0.00045443, -0.00038355, -0.00620931 ], [ -0.00024169, -0.00095204, -0.0015756 ], [ 0.00125039, -0.00065206, 0.00069723 ], [ -0.00486686, 0.00087537, 0.00133491 ], [ -0.00244754, -0.00082002, 0.00103275 ], [ -0.00190772, 0.00128755, -0.0003452 ], [ -0.00533861, -0.00419332, 0.0008957 ], [ -0.00217078, -0.0026913, 0.00843585 ], [ -0.00122554, 0.00310773, -0.00101129 ], [ -0.00071371, -0.00191387, -0.00789624 ], [ 0.00000231, -0.00099688, -0.00003446 ], [ -0.00073194, 0.00852314, 0.00291592 ], [ -0.00051998, -0.00370965, 0.00296477 ] ]
pbe
true
4
agm005266099-pbe-91
91
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61675545, 0, 0 ], [ 0, 9.03491958, 0.08830783 ], [ 0, 0.16079214, 10.52600412 ] ]
agm005266099
[ [ 4.9630131523253205, 8.469850278680916, 6.57191552756383 ], [ 5.045063301937282, 8.232894693116224, 1.2832560894168799 ], [ 6.571800750299819, 6.712335290793236, 9.297814096282126 ], [ 3.3263045005406853, 6.7312280445871995, 9.388053272216576 ], [ 3.443858902713812, 6.729248948573299, 3.891837848851581 ], [ 0.1354811777138115, 2.4664627714267007, 6.722474101148419 ], [ 3.2634230252998186, 2.483376429206764, 1.3164978537178744 ], [ 0.017926775540685, 2.464483675412801, 1.2262586777834252 ], [ 1.7366855769372826, 0.9628170268837752, 9.33105586058312 ], [ 1.6546354273253205, 0.725861441319084, 4.042396422436171 ], [ 1.6309919735784992, 5.953457196196929, 6.358281981904426 ], [ 1.5913211501104696, 5.941584117314455, 1.3581442257197511 ], [ 4.89969887511047, 3.254127602685545, 9.256167724280248 ], [ 4.939369698578499, 3.242254523803071, 4.256029968095573 ], [ 4.962901196823107, 5.385115337955095, 6.7814650984134985 ], [ 4.943285692956472, 5.237104085609373, 1.5867785577645583 ], [ 1.6349079679564726, 3.958607634390627, 9.02753339223544 ], [ 1.6545234718231068, 3.8105963820449054, 3.832846851586501 ], [ 1.6353871533861615, 8.433855428503916, 6.864669473447606 ], [ 1.6833242894378762, 8.586029456359404, 1.4891246914348129 ], [ 4.991702014437876, 0.6096822636405961, 9.125187258565186 ], [ 4.943764878386162, 0.7618562914960836, 3.7496424765523937 ], [ 4.959528371900024, 8.347074751499422, 9.154031459657412 ], [ 4.801792398905682, 8.56543297552618, 3.588374332216544 ], [ 1.7051513114785637, 7.959088496736145, 5.644579094973673 ], [ 1.6349199442838371, 7.976618174141545, 0.3284803657320507 ], [ 1.7062113818692082, 7.5175339990627235, 7.8150623636112835 ], [ 1.749073400323218, 7.8718572717270705, 2.567068297905742 ], [ 6.225676089181021, 6.250896492158576, 6.477463101472708 ], [ 3.740539329392049, 6.218994105965251, 6.2887416316398035 ], [ 6.160354685367967, 6.13904394906977, 1.259833831018969 ], [ 3.6970801487586766, 6.136738498421173, 1.3314490047434777 ], [ 1.627218702615582, 5.236272532683726, 9.880383408469505 ], [ 1.7331989438204598, 5.183627604739322, 4.557612596571786 ], [ 4.86912946493147, 5.158745689920335, 8.312723619859167 ], [ 4.935389257002443, 4.831041302901985, 3.1068623281360956 ], [ 1.6270115320024425, 4.364670417098014, 7.507449621863905 ], [ 1.5607517399314694, 4.036966030079666, 2.3015883301408326 ], [ 5.0415766688204595, 4.012084115260679, 6.056699353428213 ], [ 4.935596427615582, 3.9594391873162746, 0.7339285415304935 ], [ 2.851976960367966, 3.0566677709302303, 9.354478118981032 ], [ 0.38870242375867653, 3.058973221578828, 9.282862945256522 ], [ 2.91729836418102, 2.944815227841424, 4.1368488485272925 ], [ 0.43216160439204904, 2.9767176140347495, 4.325570318360197 ], [ 5.057451125323218, 1.32385444827293, 8.047243652094258 ], [ 5.014589106869209, 1.678177720937277, 2.799249586388717 ], [ 4.9432976692838375, 1.2190935458584555, 10.28583158426795 ], [ 5.013529036478564, 1.2366232232638557, 4.969732855026328 ], [ 1.4934146739056822, 0.6302787444738217, 7.025937617783455 ], [ 1.6511506469000234, 0.8486369685005783, 1.4602804903425866 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.02681938, 0, 0 ], [ 0, -0.02020771, -0.01780329 ], [ 0, -0.0178033, 0.03347929 ] ]
-328.724301
-356.984301
[ [ 0.00004369, -0.00074227, 0.00120899 ], [ 0.00016124, 0.00022673, 0.00140052 ], [ 0.00209072, -0.0021758, -0.00015632 ], [ -0.00145486, -0.0018524, 0.00003752 ], [ 0.00044945, -0.00072023, -0.00007718 ], [ 0.00044945, 0.00072023, 0.00007718 ], [ 0.00209072, 0.0021758, 0.00015632 ], [ -0.00145486, 0.0018524, -0.00003752 ], [ 0.00016124, -0.00022673, -0.00140052 ], [ 0.00004369, 0.00074227, -0.00120899 ], [ 0.00085336, 0.00141165, 0.00255648 ], [ 0.00453512, 0.00233058, -0.00192935 ], [ 0.00453512, -0.00233058, 0.00192935 ], [ 0.00085336, -0.00141165, -0.00255648 ], [ 0.0011833, -0.00109758, -0.00098598 ], [ -0.00043812, 0.00004842, 0.00061078 ], [ -0.00043812, -0.00004842, -0.00061078 ], [ 0.0011833, 0.00109758, 0.00098598 ], [ 0.0007847, -0.00067106, 0.00109551 ], [ -0.00062932, 0.00086674, 0.00070077 ], [ -0.00062932, -0.00086674, -0.00070077 ], [ 0.0007847, 0.00067106, -0.00109551 ], [ 0.00023006, 0.00460816, -0.0028127 ], [ 0.00042685, -0.00081791, -0.00162295 ], [ 0.00019578, 0.00095258, -0.00249342 ], [ -0.0004466, 0.00213757, 0.0044438 ], [ -0.00130843, -0.00188966, 0.0008913 ], [ -0.00136152, 0.00121563, -0.00330394 ], [ 0.00044662, -0.00002024, -0.00103558 ], [ -0.00231771, 0.00316705, -0.0008696 ], [ -0.00295102, 0.00013685, -0.00128327 ], [ -0.00272716, 0.00055594, -0.00025978 ], [ 0.00110268, 0.00193093, -0.00035637 ], [ 0.00042259, 0.00092238, 0.00147563 ], [ 0.00088913, 0.00040189, 0.00420914 ], [ -0.00018054, 0.00083728, -0.0019007 ], [ -0.00018054, -0.00083728, 0.0019007 ], [ 0.00088913, -0.00040189, -0.00420914 ], [ 0.00042259, -0.00092238, -0.00147563 ], [ 0.00110268, -0.00193093, 0.00035637 ], [ -0.00295102, -0.00013685, 0.00128327 ], [ -0.00272716, -0.00055594, 0.00025978 ], [ 0.00044662, 0.00002024, 0.00103558 ], [ -0.00231771, -0.00316705, 0.0008696 ], [ -0.00136152, -0.00121563, 0.00330394 ], [ -0.00130843, 0.00188966, -0.0008913 ], [ -0.0004466, -0.00213757, -0.0044438 ], [ 0.00019578, -0.00095258, 0.00249342 ], [ 0.00042685, 0.00081791, 0.00162295 ], [ 0.00023006, -0.00460816, 0.0028127 ] ]
pbe
true
4
agm005266099-pbe-92
92
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61684724, 0, 0 ], [ 0, 9.03486058, 0.08837188 ], [ 0, 0.16086521, 10.52605478 ] ]
agm005266099
[ [ 4.9629534356783545, 8.469902564418652, 6.572013024795403 ], [ 5.04503224960388, 8.232858926812298, 1.2833168384885938 ], [ 6.571908061779399, 6.712355225885734, 9.297923737073853 ], [ 3.326387764740349, 6.731205064974704, 9.388094215808994 ], [ 3.443995210573274, 6.729115230018926, 3.8918675784852472 ], [ 0.135571590573274, 2.4666105599810746, 6.722559081514753 ], [ 3.263484441779399, 2.4833705641142667, 1.3165029229261467 ], [ 0.017964144740348402, 2.4645207250252965, 1.2263324441910073 ], [ 1.7366086296038792, 0.9628668631877009, 9.331109821511408 ], [ 1.6545298156783546, 0.7258232255813498, 4.042413635204597 ], [ 1.6311492521242867, 5.95348014131362, 6.358325479819061 ], [ 1.5913166257611557, 5.941555784744663, 1.3582723573682804 ], [ 4.899740245761156, 3.2541700052553373, 9.25615430263172 ], [ 4.939572872124287, 3.2422456486863798, 4.256101180180939 ], [ 4.963077038384798, 5.385096792932029, 6.781448649254794 ], [ 4.9433660459730895, 5.237089974264974, 1.5867913217989509 ], [ 1.6349424259730894, 3.9586358157350268, 9.02763533820105 ], [ 1.6546534183847976, 3.8106289970679708, 3.8329780107452067 ], [ 1.6354360427771932, 8.433832239501383, 6.864803853868568 ], [ 1.6833389068765903, 8.585941550139129, 1.4893932013864506 ], [ 4.991762526876591, 0.6097842398608725, 9.125033458613549 ], [ 4.943859662777194, 0.7618935504986172, 3.7496228061314336 ], [ 4.95951227810272, 8.347104486523937, 9.153744746270904 ], [ 4.801805546962892, 8.56532078879484, 3.588416442792202 ], [ 1.7052229380903872, 7.959083029624075, 5.644761239148889 ], [ 1.634902857226594, 7.976653772108553, 0.32872816260869403 ], [ 1.7062453071574395, 7.517499298175468, 7.8151919989724385 ], [ 1.7490557132839881, 7.871618856296321, 2.5671693914771025 ], [ 6.225777011052072, 6.250852204632563, 6.477504398660332 ], [ 3.7405612451745154, 6.218947188355214, 6.288812953831502 ], [ 6.16039779619086, 6.139024613218244, 1.2598132349828408 ], [ 3.697161211790411, 6.136731552362008, 1.3313779070526786 ], [ 1.6272646334466276, 5.236271606659187, 9.880507998150467 ], [ 1.7331814335759212, 5.183667213186834, 4.557722633725016 ], [ 4.869242733652689, 5.15873604620109, 8.312746005632258 ], [ 4.935463545314358, 4.831040050304662, 3.106815390584997 ], [ 1.6270399253143573, 4.3646857396953385, 7.507611269415003 ], [ 1.5608191136526888, 4.03698974379891, 2.3016806543677437 ], [ 5.041605053575921, 4.012058576813166, 6.056704026274985 ], [ 4.935688253446628, 3.959454183340813, 0.7339186618495357 ], [ 2.8519741761908595, 3.0567011767817562, 9.354613425017162 ], [ 0.3887375917904108, 3.058994237637992, 9.283048752947323 ], [ 2.9173533910520724, 2.944873585367436, 4.136922261339669 ], [ 0.43213762517451565, 2.9767786016447855, 4.3256137061684985 ], [ 5.057479333283988, 1.3241069337036797, 8.047257268522898 ], [ 5.01466892715744, 1.6782264918245324, 2.7992346610275636 ], [ 4.943326477226594, 1.219072017891447, 10.285698497391307 ], [ 5.013646558090388, 1.2366427603759254, 4.969665420851111 ], [ 1.4933819269628914, 0.6304050012051602, 7.026010217207799 ], [ 1.65108865810272, 0.8486213034760619, 1.4606819137290967 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ 0.01270962, 0, 0 ], [ 0, -0.04800148, -0.01961902 ], [ 0, -0.01961911, 0.08056144 ] ]
-328.724304
-356.984304
[ [ 0.00019005, -0.00083828, 0.00124106 ], [ 0.00029937, 0.00023043, 0.00118754 ], [ 0.0019361, -0.00221383, -0.00008897 ], [ -0.00146783, -0.00194894, 0.00025601 ], [ 0.00040424, -0.00050369, -0.00016113 ], [ 0.00040424, 0.00050369, 0.00016113 ], [ 0.0019361, 0.00221383, 0.00008897 ], [ -0.00146783, 0.00194894, -0.00025601 ], [ 0.00029937, -0.00023043, -0.00118754 ], [ 0.00019005, 0.00083828, -0.00124106 ], [ 0.00026799, 0.00080014, 0.0039312 ], [ 0.00479671, 0.00232457, -0.0026541 ], [ 0.00479671, -0.00232457, 0.0026541 ], [ 0.00026799, -0.00080014, -0.0039312 ], [ -0.00306407, -0.00066702, 0.00163524 ], [ -0.00156188, 0.00057006, -0.00171162 ], [ -0.00156188, -0.00057006, 0.00171162 ], [ -0.00306407, 0.00066702, -0.00163524 ], [ -0.0004562, 0.00416124, 0.00364181 ], [ -0.0018585, 0.00272613, -0.00054711 ], [ -0.0018585, -0.00272613, 0.00054711 ], [ -0.0004562, -0.00416124, -0.00364181 ], [ 0.00081052, 0.00526457, -0.00277289 ], [ 0.00128712, 0.0047057, -0.00075902 ], [ 0.00037308, 0.00093514, -0.00433091 ], [ -0.00022754, 0.00223461, 0.00200115 ], [ -0.00133259, -0.00098173, 0.00082183 ], [ -0.00077012, 0.00021691, 0.00030039 ], [ 0.00212291, 0.00089957, -0.00199074 ], [ -0.00012136, 0.00249088, -0.00081872 ], [ -0.00155922, 0.00086582, -0.00124723 ], [ -0.00293247, 0.00035244, 0.00030418 ], [ 0.00102294, 0.0028503, -0.00009103 ], [ 0.0009375, 0.00088311, 0.00136258 ], [ 0.00121424, 0.00045861, 0.00285136 ], [ -0.00031098, -0.00002287, 0.00054049 ], [ -0.00031098, 0.00002287, -0.00054049 ], [ 0.00121424, -0.00045861, -0.00285136 ], [ 0.0009375, -0.00088311, -0.00136258 ], [ 0.00102294, -0.0028503, 0.00009103 ], [ -0.00155922, -0.00086582, 0.00124723 ], [ -0.00293247, -0.00035244, -0.00030418 ], [ 0.00212291, -0.00089957, 0.00199074 ], [ -0.00012136, -0.00249088, 0.00081872 ], [ -0.00077012, -0.00021691, -0.00030039 ], [ -0.00133259, 0.00098173, -0.00082183 ], [ -0.00022754, -0.00223461, -0.00200115 ], [ 0.00037308, -0.00093514, 0.00433091 ], [ 0.00128712, -0.0047057, 0.00075902 ], [ 0.00081052, -0.00526457, 0.00277289 ] ]
pbe
true
4
agm005266099-pbe-93
93
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61691821, 0, 0 ], [ 0, 9.03477116, 0.08839512 ], [ 0, 0.16088943, 10.52618563 ] ]
agm005266099
[ [ 4.962923558096454, 8.469863724391828, 6.572137937591435 ], [ 5.04502330163294, 8.232790112525224, 1.2833681729471067 ], [ 6.5720177219332205, 6.71227827216074, 9.29806657140068 ], [ 3.3264267508766157, 6.731102943340378, 9.388196921315597 ], [ 3.4440971939729628, 6.728972604405726, 3.8919057903377783 ], [ 0.13563808897296278, 2.466687985594274, 6.722674959662222 ], [ 3.2635586169332207, 2.4833823178392604, 1.3165141785993215 ], [ 0.0179676458766161, 2.4645576466596215, 1.2263838286844047 ], [ 1.7365641966329406, 0.9628704774747753, 9.331212577052893 ], [ 1.654464453096455, 0.7257968656081715, 4.042442812408565 ], [ 1.6312605751635374, 5.95345993280013, 6.358457411734707 ], [ 1.591386099661528, 5.9415350809293495, 1.3583184092601894 ], [ 4.899845204661528, 3.2541255090706502, 9.256262340739811 ], [ 4.939719680163537, 3.2422006571998705, 4.256123338265293 ], [ 4.963156936801721, 5.385029673533859, 6.781512235162866 ], [ 4.943404112561229, 5.237056468581738, 1.5867776583148403 ], [ 1.6349450075612297, 3.958604121418263, 9.027803091685161 ], [ 1.6546978318017216, 3.810630916466141, 3.8330685148371333 ], [ 1.6354643694715325, 8.43381561268764, 6.8649913463701875 ], [ 1.6833239433618237, 8.58587206647266, 1.4895589074748619 ], [ 4.991783048361823, 0.6097885235273398, 9.125021842525138 ], [ 4.943923474471532, 0.761844977312359, 3.7495894036298125 ], [ 4.959520609399416, 8.347134750095076, 9.153578641200736 ], [ 4.801840110146937, 8.565259258812226, 3.5884473221779647 ], [ 1.7052786794750574, 7.959036478058651, 5.644853939852768 ], [ 1.6348905503243614, 7.976665452300257, 0.3289080117196018 ], [ 1.7062510356060168, 7.517402829472573, 7.8153459276336825 ], [ 1.7490351685525096, 7.871413592381401, 2.5672474017185567 ], [ 6.225884546785111, 6.250786773616642, 6.477548766103257 ], [ 3.7405795954713335, 6.21890377857335, 6.288892694254857 ], [ 6.160412854033627, 6.138987666313344, 1.259779057653933 ], [ 3.6971779055483016, 6.136695173659612, 1.3313333533324117 ], [ 1.627312657082723, 5.236261543047736, 9.880669456010745 ], [ 1.7331860613791892, 5.18366781734064, 4.557846532371808 ], [ 4.869343262958073, 5.158689177259994, 8.312867832205912 ], [ 4.93551581968636, 4.83100529901212, 3.1068097997110375 ], [ 1.6270567146863602, 4.36465529098788, 7.507770950288963 ], [ 1.5608841579580732, 4.036971412740006, 2.3017129177940885 ], [ 5.041645166379189, 4.01199277265936, 6.056734217628192 ], [ 4.935771762082723, 3.9593990469522637, 0.7339112939892551 ], [ 2.8519537490336275, 3.0566729236866554, 9.354801692346069 ], [ 0.388718800548302, 3.0589654163403885, 9.283247396667589 ], [ 2.9174254417851113, 2.9448738163833585, 4.137031983896743 ], [ 0.432120490471334, 2.9767568114266507, 4.325688055745144 ], [ 5.05749427355251, 1.3242469976185989, 8.047333348281445 ], [ 5.014710140606017, 1.6782577605274265, 2.7992348223663184 ], [ 4.943349655324361, 1.2189951376997423, 10.285672738280399 ], [ 5.013737784475057, 1.2366241119413497, 4.9697268101472325 ], [ 1.4933810051469372, 0.6304013311877746, 7.026133427822036 ], [ 1.6510615043994161, 0.8485258399049238, 1.4610021087992653 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.01329977, 0, 0 ], [ 0, -0.01072898, -0.00861222 ], [ 0, -0.00861228, 0.05705776 ] ]
-328.72431
-356.98431
[ [ 0.00029039, -0.00084666, 0.00120182 ], [ 0.00036194, 0.00027064, 0.00104599 ], [ 0.00164018, -0.00212501, -0.00014069 ], [ -0.00135382, -0.001886, 0.00027249 ], [ 0.00016143, -0.00036451, -0.00004006 ], [ 0.00016143, 0.00036451, 0.00004006 ], [ 0.00164018, 0.00212501, 0.00014069 ], [ -0.00135382, 0.001886, -0.00027249 ], [ 0.00036194, -0.00027064, -0.00104599 ], [ 0.00029039, 0.00084666, -0.00120182 ], [ -0.00008554, 0.00107826, 0.00424615 ], [ 0.00452766, 0.00282725, -0.00278003 ], [ 0.00452766, -0.00282725, 0.00278003 ], [ -0.00008554, -0.00107826, -0.00424615 ], [ -0.00313475, 0.00011141, 0.00225834 ], [ -0.00181785, 0.00009914, -0.00195349 ], [ -0.00181785, -0.00009914, 0.00195349 ], [ -0.00313475, -0.00011141, -0.00225834 ], [ -0.0002808, -0.0012352, -0.00036946 ], [ -0.00191087, -0.00071815, 0.00115479 ], [ -0.00191087, 0.00071815, -0.00115479 ], [ -0.0002808, 0.0012352, 0.00036946 ], [ 0.00082033, -0.00022123, -0.00213214 ], [ 0.00092672, 0.00140823, -0.00194219 ], [ 0.00022935, 0.00199863, -0.00037697 ], [ -0.00032048, 0.00133124, -0.00128675 ], [ -0.00127089, 0.00025158, 0.00015578 ], [ -0.00052156, -0.00037975, 0.00173094 ], [ 0.00076036, 0.00022852, -0.00162486 ], [ 0.00164998, 0.00147953, -0.000111 ], [ -0.00072504, 0.0012207, -0.0013094 ], [ -0.00213735, -0.0000677, 0.00049681 ], [ 0.00064218, 0.00235407, -0.00035693 ], [ 0.00089728, -0.00001911, 0.00057238 ], [ 0.00109967, 0.00065, 0.00075937 ], [ -0.00044852, 0.0001188, 0.00025858 ], [ -0.00044852, -0.0001188, -0.00025858 ], [ 0.00109967, -0.00065, -0.00075937 ], [ 0.00089728, 0.00001911, -0.00057238 ], [ 0.00064218, -0.00235407, 0.00035693 ], [ -0.00072504, -0.0012207, 0.0013094 ], [ -0.00213735, 0.0000677, -0.00049681 ], [ 0.00076036, -0.00022852, 0.00162486 ], [ 0.00164998, -0.00147953, 0.000111 ], [ -0.00052156, 0.00037975, -0.00173094 ], [ -0.00127089, -0.00025158, -0.00015578 ], [ -0.00032048, -0.00133124, 0.00128675 ], [ 0.00022935, -0.00199863, 0.00037697 ], [ 0.00092672, -0.00140823, 0.00194219 ], [ 0.00082033, 0.00022123, 0.00213214 ] ]
pbe
true
4
agm005266099-pbe-94
94
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61698188, 0, 0 ], [ 0, 9.03469094, 0.08841598 ], [ 0, 0.16091115, 10.52630304 ] ]
agm005266099
[ [ 4.962896739470952, 8.469828939716697, 6.572250015079305 ], [ 5.04501527118686, 8.232728359086106, 1.2834142192365023 ], [ 6.5721160298910295, 6.712209232862049, 9.298194760695505 ], [ 3.3264618025784354, 6.731011326895648, 9.388289096521147 ], [ 3.4441886959041, 6.728844759745996, 3.891940181554855 ], [ 0.13569775590410002, 2.4667573302540045, 6.722778838445145 ], [ 3.263625089891029, 2.483392857137951, 1.3165242593044952 ], [ 0.0179708625784356, 2.4645907631043533, 1.2264299234788534 ], [ 1.7365243311868601, 0.9628737309138939, 9.331304800763498 ], [ 1.6544057994709525, 0.7257731502833038, 4.042469004920695 ], [ 1.6313604396585637, 5.953441871932006, 6.3585757342260845 ], [ 1.5914483930340546, 5.941516459622679, 1.3583596270763028 ], [ 4.899939333034054, 3.2540856303773222, 9.256359392923697 ], [ 4.939851379658564, 3.242160218067994, 4.256143285773915 ], [ 4.963228647282053, 5.3849694582485785, 6.781569234397221 ], [ 4.943438247026255, 5.23702635436416, 1.5867654857069344 ], [ 1.6349473070262552, 3.958575735635841, 9.027953534293067 ], [ 1.654737707282053, 3.8106326317514223, 3.8331497856027785 ], [ 1.6354898333705963, 8.433800760484836, 6.865159620972401 ], [ 1.6833104967380814, 8.585809778568041, 1.4897076085162955 ], [ 4.991801436738081, 0.6097923114319588, 9.125011411483705 ], [ 4.943980773370596, 0.7618013295151657, 3.7495593990276004 ], [ 4.959528100165663, 8.347161837863254, 9.153429527974476 ], [ 4.801871162024776, 8.565204172410484, 3.588475047953775 ], [ 1.7053287024532375, 7.958994717998011, 5.6449370178192675 ], [ 1.6348794167921665, 7.976676003252953, 0.32906946206007415 ], [ 1.7062561386335384, 7.517316153537328, 7.8154841675169155 ], [ 1.7490167297875683, 7.871229403854815, 2.567317355440645 ], [ 6.225980979880222, 6.250728061547313, 6.477588599409514 ], [ 3.740596002199787, 6.218864786100661, 6.288964338117242 ], [ 6.160426275715787, 6.13895450901931, 1.2597483439770207 ], [ 3.69719283593539, 6.136662581758126, 1.3312933303826635 ], [ 1.6273557098851499, 5.236252566549492, 9.880814374146276 ], [ 1.7331901663571656, 5.183668315820242, 4.557957604618007 ], [ 4.869433458491604, 5.158647088627059, 8.31297727165015 ], [ 4.935562715192679, 4.8309741483968915, 3.1068048234720314 ], [ 1.627071775192679, 4.364627941603109, 7.507914196527969 ], [ 1.5609425184916037, 4.0369550013729425, 2.30174174834985 ], [ 5.041681106357165, 4.011933774179759, 6.056761415381993 ], [ 4.93584664988515, 3.9593495234505083, 0.7339046458537236 ], [ 2.8519353357157873, 3.0566475809806906, 9.354970676022981 ], [ 0.3887018959353904, 3.058939508241874, 9.283425689617337 ], [ 2.9174900398802226, 2.9448740284526886, 4.137130420590485 ], [ 0.4321050621997872, 2.9767373038993394, 4.325754681882759 ], [ 5.057507669787569, 1.3243726861451859, 8.047401664559354 ], [ 5.014747078633539, 1.6782859364626732, 2.7992348524830852 ], [ 4.943370356792166, 1.2189260867470482, 10.285649557939925 ], [ 5.013819642453238, 1.2366073720019901, 4.969782002180733 ], [ 1.4933802220247765, 0.6303979175895169, 7.026243972046226 ], [ 1.6510371601656633, 0.848440252136748, 1.4612894920255242 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.03721126, 0, 0 ], [ 0, 0.02076648, 0.00139595 ], [ 0, 0.00139578, 0.03565193 ] ]
-328.724313
-356.984313
[ [ 0.00036379, -0.00081042, 0.00110755 ], [ 0.00043039, 0.00030805, 0.00085841 ], [ 0.00133978, -0.0019629, -0.00017593 ], [ -0.00114857, -0.00175726, 0.00025785 ], [ 4.9e-7, -0.00024877, 0.00005161 ], [ 4.9e-7, 0.00024877, -0.00005161 ], [ 0.00133978, 0.0019629, 0.00017593 ], [ -0.00114857, 0.00175726, -0.00025785 ], [ 0.00043039, -0.00030805, -0.00085841 ], [ 0.00036379, 0.00081042, -0.00110755 ], [ -0.00068366, 0.001208, 0.00402081 ], [ 0.00367104, 0.00283996, -0.00272275 ], [ 0.00367104, -0.00283996, 0.00272275 ], [ -0.00068366, -0.001208, -0.00402081 ], [ -0.00314233, 0.00084395, 0.00283802 ], [ -0.0020035, -0.000351, -0.00210927 ], [ -0.0020035, 0.000351, 0.00210927 ], [ -0.00314233, -0.00084395, -0.00283802 ], [ -0.00006522, -0.00607885, -0.00404269 ], [ -0.00193565, -0.00378461, 0.00247105 ], [ -0.00193565, 0.00378461, -0.00247105 ], [ -0.00006522, 0.00607885, 0.00404269 ], [ 0.00083092, -0.00506405, -0.00189386 ], [ 0.00067623, -0.00149658, -0.00298057 ], [ 0.00018829, 0.00296948, 0.00310645 ], [ -0.00036947, 0.00062474, -0.00419722 ], [ -0.00115623, 0.00133963, -0.00043558 ], [ -0.00029312, -0.00103025, 0.0030945 ], [ -0.00041881, -0.00035445, -0.00133153 ], [ 0.00329337, 0.00064304, 0.00053847 ], [ 0.00008415, 0.00154096, -0.00135422 ], [ -0.00141457, -0.00048562, 0.00068422 ], [ 0.00035792, 0.00193793, -0.00057604 ], [ 0.00089707, -0.00082038, -0.00011711 ], [ 0.00106509, 0.00080103, -0.00107968 ], [ -0.00056739, 0.00026491, -0.00000907 ], [ -0.00056739, -0.00026491, 0.00000907 ], [ 0.00106509, -0.00080103, 0.00107968 ], [ 0.00089707, 0.00082038, 0.00011711 ], [ 0.00035792, -0.00193793, 0.00057604 ], [ 0.00008415, -0.00154096, 0.00135422 ], [ -0.00141457, 0.00048562, -0.00068422 ], [ -0.00041881, 0.00035445, 0.00133153 ], [ 0.00329337, -0.00064304, -0.00053847 ], [ -0.00029312, 0.00103025, -0.0030945 ], [ -0.00115623, -0.00133963, 0.00043558 ], [ -0.00036947, -0.00062474, 0.00419722 ], [ 0.00018829, -0.00296948, -0.00310645 ], [ 0.00067623, 0.00149658, 0.00298057 ], [ 0.00083092, 0.00506405, 0.00189386 ] ]
pbe
true
4
agm005266099-pbe-95
95
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61702295, 0, 0 ], [ 0, 9.03462481, 0.08844077 ], [ 0, 0.16093716, 10.52647627 ] ]
agm005266099
[ [ 4.962850984010547, 8.469800294531597, 6.572418898006004 ], [ 5.044990736698077, 8.232685362226826, 1.2834843754089873 ], [ 6.572215448242928, 6.712121840342075, 9.298373089854298 ], [ 3.326468487200792, 6.730902189079452, 9.38843484938885 ], [ 3.44427419209951, 6.728717472318533, 3.8919961805782166 ], [ 0.13576271709951052, 2.4668444976814667, 6.722920859421783 ], [ 3.263703973242927, 2.4834401296579247, 1.316543950145702 ], [ 0.017957012200792, 2.4646597809205493, 1.226482190611149 ], [ 1.736479261698077, 0.9628766077731752, 9.331432664591013 ], [ 1.654339509010547, 0.7257616754684032, 4.042498141993995 ], [ 1.6314528808822344, 5.95345563725784, 6.35879368267461 ], [ 1.591564871007569, 5.941553340581782, 1.3583708755566615 ], [ 4.900076346007569, 3.254008629418217, 9.256546164443337 ], [ 4.939964355882235, 3.2421063327421598, 4.256123357325391 ], [ 4.963238675385187, 5.384930131250846, 6.7817036783498565 ], [ 4.943424198672101, 5.237001106395213, 1.5867279010304844 ], [ 1.634912723672101, 3.958560863604788, 9.028189138969516 ], [ 1.6547272003851876, 3.8106318387491553, 3.8332133616501434 ], [ 1.6355096453124205, 8.433715123681575, 6.865314233169777 ], [ 1.6832593401539808, 8.585705791124761, 1.489915784429078 ], [ 4.9917708151539815, 0.60985617887524, 9.125001255570922 ], [ 4.944021120312421, 0.7618468463184259, 3.749602806830222 ], [ 4.959527121042304, 8.347137733965452, 9.153277015773995 ], [ 4.801894349050289, 8.56514264435421, 3.5884773887555577 ], [ 1.705379121492618, 7.95901357008748, 5.6450999126868515 ], [ 1.6348546262106, 7.9767164978902185, 0.3291867351441704 ], [ 1.7062370185180857, 7.517260654918074, 7.815663480832571 ], [ 1.748984376349905, 7.871031099286279, 2.5674525973977596 ], [ 6.2260535683602996, 6.250674499634894, 6.47764054631446 ], [ 3.740647010667388, 6.218847834620608, 6.289078615994368 ], [ 6.160415413675709, 6.138956280115412, 1.2597005853289156 ], [ 3.6971719126515277, 6.136634681420266, 1.3312662347786042 ], [ 1.627401343900179, 5.236286054333515, 9.88100730657952 ], [ 1.733200526826352, 5.183670006088686, 4.558098091814563 ], [ 4.869527205303156, 5.158626726070987, 8.313117037505508 ], [ 4.935584151370252, 4.830956053833267, 3.106813039132374 ], [ 1.6270726763702525, 4.364605916166733, 7.508104000867625 ], [ 1.5610157303031564, 4.036935243929013, 2.3018000024944922 ], [ 5.041712001826352, 4.011891963911314, 6.056818948185436 ], [ 4.935912818900179, 3.9592759156664856, 0.7339097334204795 ], [ 2.8519039386757092, 3.0566056898845892, 9.355216454671083 ], [ 0.3886604376515275, 3.058927288579735, 9.283650805221397 ], [ 2.9175420933602996, 2.9448874703651056, 4.13727649368554 ], [ 0.432135535667388, 2.976714135379391, 4.325838424005632 ], [ 5.0574958513499055, 1.3245308707137224, 8.047464442602243 ], [ 5.014748493518085, 1.6783013150819268, 2.7992535591674286 ], [ 4.9433661012106, 1.2188454721097823, 10.285730304855829 ], [ 5.013890596492618, 1.23654839991252, 4.969817127313148 ], [ 1.4933828740502886, 0.6304193256457892, 7.026439651244443 ], [ 1.6510156460423029, 0.8484242360345489, 1.4616400242260057 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.05966286, 0, 0 ], [ 0, -0.01076776, -0.00181893 ], [ 0, -0.00181885, 0.00205995 ] ]
-328.724321
-356.984321
[ [ 0.00053197, -0.00090378, 0.00104708 ], [ 0.00054063, 0.00043123, 0.00071012 ], [ 0.00087172, -0.00160717, -0.00026139 ], [ -0.00076968, -0.00144424, 0.00012938 ], [ 0.00001494, -0.000166, 0.00026067 ], [ 0.00001494, 0.000166, -0.00026067 ], [ 0.00087172, 0.00160717, 0.00026139 ], [ -0.00076968, 0.00144424, -0.00012938 ], [ 0.00054063, -0.00043123, -0.00071012 ], [ 0.00053197, 0.00090378, -0.00104708 ], [ -0.00203484, 0.00009014, 0.00300859 ], [ 0.00227422, 0.00243978, -0.00258903 ], [ 0.00227422, -0.00243978, 0.00258903 ], [ -0.00203484, -0.00009014, -0.00300859 ], [ 0.00006712, 0.00032215, 0.00094166 ], [ -0.00023914, -0.00049687, -0.00094292 ], [ -0.00023914, 0.00049687, 0.00094292 ], [ 0.00006712, -0.00032215, -0.00094166 ], [ -0.00069273, -0.00151433, -0.00247117 ], [ -0.00144301, -0.00174713, 0.0019966 ], [ -0.00144301, 0.00174713, -0.0019966 ], [ -0.00069273, 0.00151433, 0.00247117 ], [ 0.00061636, -0.00380604, -0.00149404 ], [ 0.00087115, 0.00096253, -0.00241481 ], [ 0.00043859, 0.00188507, 0.00262545 ], [ -0.00042121, 0.00066472, -0.00337676 ], [ -0.00080995, 0.0007442, -0.00069949 ], [ -0.00040666, -0.00144969, 0.00288697 ], [ -0.00178154, -0.00108902, -0.00061621 ], [ 0.0026209, 0.00075296, 0.00088507 ], [ -0.00002356, 0.0008605, -0.00131082 ], [ -0.00080738, -0.00088615, 0.0004413 ], [ -0.00005684, 0.00092688, -0.00072209 ], [ 0.00062355, -0.00181159, -0.00073041 ], [ 0.00065081, 0.0003771, -0.00106229 ], [ -0.00063542, 0.00057483, -0.00151046 ], [ -0.00063542, -0.00057483, 0.00151046 ], [ 0.00065081, -0.0003771, 0.00106229 ], [ 0.00062355, 0.00181159, 0.00073041 ], [ -0.00005684, -0.00092688, 0.00072209 ], [ -0.00002356, -0.0008605, 0.00131082 ], [ -0.00080738, 0.00088615, -0.0004413 ], [ -0.00178154, 0.00108902, 0.00061621 ], [ 0.0026209, -0.00075296, -0.00088507 ], [ -0.00040666, 0.00144969, -0.00288697 ], [ -0.00080995, -0.0007442, 0.00069949 ], [ -0.00042121, -0.00066472, 0.00337676 ], [ 0.00043859, -0.00188507, -0.00262545 ], [ 0.00087115, -0.00096253, 0.00241481 ], [ 0.00061636, 0.00380604, 0.00149404 ] ]
pbe
true
4
agm005266099-pbe-96
96
0
[ "C", "Fe", "Na", "O", "P" ]
50
A14B5C2D2E2
C2Fe2Na5O14P2
Na10 Fe4 P4 C4 O28
5
[ 1, 1, 1 ]
3
[ [ 6.61702295, 0, 0 ], [ 0, 9.03462481, 0.08844077 ], [ 0, 0.16093716, 10.52647627 ] ]
agm005266099
[ [ 4.962850984010547, 8.469800294531597, 6.572418898006004 ], [ 5.044990736698077, 8.232685362226826, 1.2834843754089873 ], [ 6.572215448242928, 6.712121840342075, 9.298373089854298 ], [ 3.326468487200792, 6.730902189079452, 9.38843484938885 ], [ 3.44427419209951, 6.728717472318533, 3.8919961805782166 ], [ 0.13576271709951052, 2.4668444976814667, 6.722920859421783 ], [ 3.263703973242927, 2.4834401296579247, 1.316543950145702 ], [ 0.017957012200792, 2.4646597809205493, 1.226482190611149 ], [ 1.736479261698077, 0.9628766077731752, 9.331432664591013 ], [ 1.654339509010547, 0.7257616754684032, 4.042498141993995 ], [ 1.6314528808822344, 5.95345563725784, 6.35879368267461 ], [ 1.591564871007569, 5.941553340581782, 1.3583708755566615 ], [ 4.900076346007569, 3.254008629418217, 9.256546164443337 ], [ 4.939964355882235, 3.2421063327421598, 4.256123357325391 ], [ 4.963238675385187, 5.384930131250846, 6.7817036783498565 ], [ 4.943424198672101, 5.237001106395213, 1.5867279010304844 ], [ 1.634912723672101, 3.958560863604788, 9.028189138969516 ], [ 1.6547272003851876, 3.8106318387491553, 3.8332133616501434 ], [ 1.6355096453124205, 8.433715123681575, 6.865314233169777 ], [ 1.6832593401539808, 8.585705791124761, 1.489915784429078 ], [ 4.9917708151539815, 0.60985617887524, 9.125001255570922 ], [ 4.944021120312421, 0.7618468463184259, 3.749602806830222 ], [ 4.959527121042304, 8.347137733965452, 9.153277015773995 ], [ 4.801894349050289, 8.56514264435421, 3.5884773887555577 ], [ 1.705379121492618, 7.95901357008748, 5.6450999126868515 ], [ 1.6348546262106, 7.9767164978902185, 0.3291867351441704 ], [ 1.7062370185180857, 7.517260654918074, 7.815663480832571 ], [ 1.748984376349905, 7.871031099286279, 2.5674525973977596 ], [ 6.2260535683602996, 6.250674499634894, 6.47764054631446 ], [ 3.740647010667388, 6.218847834620608, 6.289078615994368 ], [ 6.160415413675709, 6.138956280115412, 1.2597005853289156 ], [ 3.6971719126515277, 6.136634681420266, 1.3312662347786042 ], [ 1.627401343900179, 5.236286054333515, 9.88100730657952 ], [ 1.733200526826352, 5.183670006088686, 4.558098091814563 ], [ 4.869527205303156, 5.158626726070987, 8.313117037505508 ], [ 4.935584151370252, 4.830956053833267, 3.106813039132374 ], [ 1.6270726763702525, 4.364605916166733, 7.508104000867625 ], [ 1.5610157303031564, 4.036935243929013, 2.3018000024944922 ], [ 5.041712001826352, 4.011891963911314, 6.056818948185436 ], [ 4.935912818900179, 3.9592759156664856, 0.7339097334204795 ], [ 2.8519039386757092, 3.0566056898845892, 9.355216454671083 ], [ 0.3886604376515275, 3.058927288579735, 9.283650805221397 ], [ 2.9175420933602996, 2.9448874703651056, 4.13727649368554 ], [ 0.432135535667388, 2.976714135379391, 4.325838424005632 ], [ 5.0574958513499055, 1.3245308707137224, 8.047464442602243 ], [ 5.014748493518085, 1.6783013150819268, 2.7992535591674286 ], [ 4.9433661012106, 1.2188454721097823, 10.285730304855829 ], [ 5.013890596492618, 1.23654839991252, 4.969817127313148 ], [ 1.4933828740502886, 0.6304193256457892, 7.026439651244443 ], [ 1.6510156460423029, 0.8484242360345489, 1.4616400242260057 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2024-05-07 00:00:00
[ 0.08, 0.08, 0.2, 0.56, 0.08 ]
[ [ -0.22156444, 0, 0 ], [ 0, 0.3248103, 0.34421317 ], [ 0, 0.34421326, 0.39735255 ] ]
-328.732889
-356.992889
[ [ 0.00077178, -0.00079028, 0.00086576 ], [ 0.00071687, 0.0004501, 0.00063997 ], [ 0.0008517, -0.00142727, -0.00018975 ], [ -0.00070569, -0.00119527, 0.00018512 ], [ -0.00019352, 0.00007308, 0.00021721 ], [ -0.00019352, -0.00007308, -0.00021721 ], [ 0.0008517, 0.00142727, 0.00018975 ], [ -0.00070569, 0.00119527, -0.00018512 ], [ 0.00071687, -0.0004501, -0.00063997 ], [ 0.00077178, 0.00079028, -0.00086576 ], [ -0.00239247, 0.00014544, 0.00320274 ], [ 0.00141623, 0.00203505, -0.00235921 ], [ 0.00141623, -0.00203505, 0.00235921 ], [ -0.00239247, -0.00014544, -0.00320274 ], [ 0.00031504, -0.00126919, 0.00159822 ], [ -0.00010325, -0.00062197, -0.00059753 ], [ -0.00010325, 0.00062197, 0.00059753 ], [ 0.00031504, 0.00126919, -0.00159822 ], [ -0.00063379, -0.00139879, -0.00232637 ], [ -0.00129827, -0.00175026, 0.00195605 ], [ -0.00129827, 0.00175026, -0.00195605 ], [ -0.00063379, 0.00139879, 0.00232637 ], [ 0.00061577, -0.00376458, -0.00201448 ], [ 0.00093156, 0.00128485, -0.00211823 ], [ 0.00054667, 0.0022329, 0.00263633 ], [ -0.00040914, 0.00100229, -0.00307224 ], [ -0.00074542, 0.00069093, -0.00071363 ], [ -0.00057667, -0.00200546, 0.00260339 ], [ -0.00202918, -0.00071849, -0.00144174 ], [ 0.0027762, 0.00130205, 0.00065035 ], [ 0.00026594, 0.00102586, -0.00134442 ], [ -0.00090361, -0.00095193, 0.00015955 ], [ 0.00008431, 0.00085401, -0.00068412 ], [ 0.00063149, -0.0023818, -0.00120847 ], [ 0.00069232, 0.00033373, -0.00124982 ], [ -0.00062488, 0.00031773, -0.00151171 ], [ -0.00062488, -0.00031773, 0.00151171 ], [ 0.00069232, -0.00033373, 0.00124982 ], [ 0.00063149, 0.0023818, 0.00120847 ], [ 0.00008431, -0.00085401, 0.00068412 ], [ 0.00026594, -0.00102586, 0.00134442 ], [ -0.00090361, 0.00095193, -0.00015955 ], [ -0.00202918, 0.00071849, 0.00144174 ], [ 0.0027762, -0.00130205, -0.00065035 ], [ -0.00057667, 0.00200546, -0.00260339 ], [ -0.00074542, -0.00069093, 0.00071363 ], [ -0.00040914, -0.00100229, 0.00307224 ], [ 0.00054667, -0.0022329, -0.00263633 ], [ 0.00093156, -0.00128485, 0.00211823 ], [ 0.00061577, 0.00376458, 0.00201448 ] ]
pbe
true
4
agm005266099-pbe-97
97
1
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.53411942, 0, 0 ], [ -0.00691409, 12.53411751, 0 ], [ 0, 0, 12.534529 ] ]
agm005266100
[ [ 6.2566747267764296, 12.53219979002097, 3.13363225 ], [ -0.00154123993167, 6.27053070555027, 9.40089675 ], [ 6.25430975916909, 6.27634653607491, 0 ], [ 0.0077046163492199985, 3.1199674623541798, 3.13363225 ], [ 9.407242591608119, 12.524691853632481, 9.40089675 ], [ 6.25430975916909, 6.27634653607491, 6.2672645 ], [ 0.004195352604699999, 9.41352334177032, 3.13363225 ], [ 3.11368573241197, 12.52472945598501, 9.40089675 ], [ 8.57610584687812, 2.29835605957368, 0.8334584367969999 ], [ 3.9742067436067403, 10.2460143585495, 5.422838350328 ], [ 8.56108047998377, 10.24565086914171, 5.436275365415999 ], [ 3.96580499778613, 2.30024871131769, 0.844288269853 ], [ 3.9742067436067403, 10.2460143585495, 0.8444261496719999 ], [ 8.57610584687812, 2.29835605957368, 5.433806063202999 ], [ 3.96580499778613, 2.30024871131769, 5.4229762301469995 ], [ 8.56108047998377, 10.24565086914171, 0.8309891345839998 ], [ 2.28627849341875, 3.9673866130877697, 11.703539865416 ], [ 10.229144591474201, 8.56704424984998, 7.111552769853 ], [ 2.2833847858059797, 8.55425944998978, 7.111690649671999 ], [ 10.23358038409042, 3.9567451473217803, 11.701070563202999 ], [ 10.23358038409042, 3.9567451473217803, 7.100722936797 ], [ 2.2833847858059797, 8.55425944998978, 11.690102850328 ], [ 10.229144591474201, 8.56704424984998, 11.690240730147 ], [ 2.28627849341875, 3.9673866130877697, 7.098253634584 ], [ 6.26498491911993, 1.46630373690735, 11.812941234528 ], [ 7.722447263499431, 3.8613229107181497, 3.13363225 ], [ 10.17027702854241, 12.53402977117743, 1.654908794812 ], [ 6.26142756238444, 11.02816835940852, 7.060035855663 ], [ 4.759620970409809, 8.60776759763997, 3.13363225 ], [ 2.3501897997549097, 12.53400470294241, 4.616629979577 ], [ 7.726084194207839, 8.67476245573092, 3.13363225 ], [ 10.17027702854241, 12.53402977117743, 4.6123557051879995 ], [ 4.76729034104867, 3.92970905585271, 3.13363225 ], [ 2.3501897997549097, 12.53400470294241, 1.650634520423 ], [ 6.26142756238444, 11.02816835940852, 11.741757644336998 ], [ 6.26498491911993, 1.46630373690735, 6.988852265471999 ], [ -0.0012123935617500002, 2.35692799069791, 10.879620205187999 ], [ 1.5024925839814, 6.26660752676964, 0.7927713556629999 ], [ 3.8567060662881003, 4.80324930747714, 9.40089675 ], [ -0.00550105373027, 10.17701404165695, 7.9178990204229995 ], [ 11.06435771632821, 6.26832470086851, 5.545676734528 ], [ 8.6001266110208, 7.76466018332982, 9.40089675 ], [ 1.5024925839814, 6.26660752676964, 5.474493144337 ], [ 3.9220645492513397, 7.769749035038879, 9.40089675 ], [ 11.06435771632821, 6.26832470086851, 0.721587765472 ], [ 8.67014287391926, 4.80954143446716, 9.40089675 ], [ -0.0012123935617500002, 2.35692799069791, 7.922173294812 ], [ -0.00550105373027, 10.17701404165695, 10.883894479577 ], [ 6.26934261735706, 3.13260185280426, 9.40089675 ], [ 9.398062257345881, 6.2630478373968, 3.13363225 ], [ 12.53341712212344, 0.00070191058056, 0 ], [ 6.262714308776091, 9.399898756036949, 9.40089675 ], [ 3.13076264981213, 6.26621896912683, 3.13363225 ], [ 12.53341712212344, 0.00070191058056, 6.2672645 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -3.2821593, 0.02049568, 0 ], [ 0.02049568, -3.28213669, 0 ], [ 0, 0, -3.24269596 ] ]
-186.912795
-186.912795
[ [ -0.01920572, -0.0143394, 0 ], [ 0.0143288, 0.01921362, 0 ], [ -0.03967111, 0.03964923, 0 ], [ 0.03906986, -0.05228772, 0 ], [ 0.05230927, -0.03904101, 0 ], [ -0.03967111, 0.03964923, 0 ], [ 0.038914, 0.05070796, 0 ], [ -0.05068649, -0.03894197, 0 ], [ 0.03966012, -0.0261832, 0.0171534 ], [ 0.00812943, 0.00473916, -0.0032522 ], [ 0.00632199, 0.04191567, 0.02478744 ], [ -0.01976443, 0.01057049, 0.04981093 ], [ 0.00812943, 0.00473916, 0.0032522 ], [ 0.03966012, -0.0261832, -0.0171534 ], [ -0.01976443, 0.01057049, -0.04981093 ], [ 0.00632199, 0.04191567, -0.02478744 ], [ -0.04191218, -0.00634512, 0.02478744 ], [ -0.01058139, 0.01975859, 0.04981093 ], [ -0.00473467, -0.00813204, 0.0032522 ], [ 0.02620508, -0.03964567, -0.0171534 ], [ 0.02620508, -0.03964567, 0.0171534 ], [ -0.00473467, -0.00813204, -0.0032522 ], [ -0.01058139, 0.01975859, -0.04981093 ], [ -0.04191218, -0.00634512, -0.02478744 ], [ -0.00694427, -0.0534478, 0.09176859 ], [ -0.05103012, -0.08589429, 0 ], [ 0.00477094, 0.00139257, 0.03528313 ], [ -0.0022332, -0.01437406, 0.00510677 ], [ -0.01729378, 0.00275319, 0 ], [ 0.01058127, -0.00403435, -0.02772392 ], [ -0.04083563, 0.09505686, 0 ], [ 0.00477094, 0.00139257, -0.03528313 ], [ -0.0109135, 0.02401574, 0 ], [ 0.01058127, -0.00403435, 0.02772392 ], [ -0.0022332, -0.01437406, -0.00510677 ], [ -0.00694427, -0.0534478, -0.09176859 ], [ -0.00138993, -0.00477171, -0.03528313 ], [ 0.01437283, 0.00224113, 0.00510677 ], [ -0.09507937, 0.04078319, 0 ], [ 0.00404018, -0.01057905, 0.02772392 ], [ 0.05344396, 0.00697375, 0.09176859 ], [ -0.02402176, 0.01090025, 0 ], [ 0.01437283, 0.00224113, -0.00510677 ], [ -0.00276273, 0.01729226, 0 ], [ 0.05344396, 0.00697375, -0.09176859 ], [ 0.08586613, 0.05107749, 0 ], [ -0.00138993, -0.00477171, 0.03528313 ], [ 0.00404018, -0.01057905, -0.02772392 ], [ -0.00475574, 0.00346787, 0 ], [ -0.0034705, 0.00475382, 0 ], [ 0.00045785, -0.0004576, 0 ], [ 0.00109918, -0.0069625, 0 ], [ 0.0069631, -0.00109534, 0 ], [ 0.00045785, -0.0004576, 0 ] ]
pbe
true
40
agm005266100-pbe-0
0
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48894673, 0.00028208, 0 ], [ -0.00660709, 12.48894499, 0 ], [ 0, 0, 12.48989799 ] ]
agm005266100
[ [ 6.233484654675174, 12.486485857546555, 3.1224744975 ], [ -0.0007057899385167999, 6.248855548970475, 9.367423492499999 ], [ 6.23000366815091, 6.255773529063005, 0 ], [ 0.009625108014319601, 3.106210063353904, 3.1224744975 ], [ 9.376135359770366, 12.477888511583034, 9.367423492499999 ], [ 6.23000366815091, 6.255773529063005, 6.244948995 ], [ 0.006262638914027099, 9.382035054679449, 3.1224744975 ], [ 3.1003094707224053, 12.477789100967273, 9.367423492499999 ], [ 8.547155829532, 2.289007305642575, 0.8313153701143697 ], [ 3.9605051614018874, 10.20940545586698, 5.403373173686845 ], [ 8.530761028435716, 10.21093354511826, 5.418110254123206 ], [ 3.950614038213512, 2.2925560033339796, 0.8436764972560928 ], [ 3.9605051614018874, 10.20940545586698, 0.8415758213131548 ], [ 8.547155829532, 2.289007305642575, 5.413633624885629 ], [ 3.950614038213512, 2.2925560033339796, 5.401272497743907 ], [ 8.530761028435716, 10.21093354511826, 0.826838740876794 ], [ 2.2761134022094267, 3.9528347671894277, 11.663059249123204 ], [ 10.191963229434139, 8.537349008526977, 7.088625492256092 ], [ 2.2751204404060417, 8.523090783465893, 7.086524816313155 ], [ 10.198047477283653, 3.9408098724197784, 11.65858261988563 ], [ 10.198047477283653, 3.9408098724197784, 7.07626436511437 ], [ 2.2751204404060417, 8.523090783465893, 11.648322168686844 ], [ 10.191963229434139, 8.537349008526977, 11.646221492743907 ], [ 2.2761134022094267, 3.9528347671894277, 7.071787735876795 ], [ 6.242105206836942, 1.4585910078306998, 11.775290974481747 ], [ 7.692249615636774, 3.8434517790672693, 3.1224744975 ], [ 10.13413504073113, 12.489153550706746, 1.650712379970762 ], [ 6.239002291625538, 10.987873386625163, 7.0351429996690324 ], [ 4.741829785868027, 8.576985091082138, 3.1224744975 ], [ 2.342510499292913, 12.488691694220092, 4.598859126275337 ], [ 7.696471976373274, 8.648242185039354, 3.1224744975 ], [ 10.13413504073113, 12.489153550706746, 4.594236615029238 ], [ 4.749673048333598, 3.9168082000794, 3.1224744975 ], [ 2.342510499292913, 12.488691694220092, 1.646089868724663 ], [ 6.239002291625538, 10.987873386625163, 11.699703985330967 ], [ 6.242105206836942, 1.4585910078306998, 6.959556010518252 ], [ -0.0012218005658095, 2.348204283407735, 10.839185610029237 ], [ 1.497909496085197, 6.244164579528129, 0.7901940046690333 ], [ 3.838344312298558, 4.78798570657697, 9.367423492499999 ], [ -0.0050579707860583, 10.13982789698498, 7.8910388637246625 ], [ 11.027192133261861, 6.246318220628219, 5.530341979481747 ], [ 8.56815205842261, 7.737394147461177, 9.367423492499999 ], [ 1.497909496085197, 6.244164579528129, 5.454754990330967 ], [ 3.9079715516035214, 7.742666755555847, 9.367423492499999 ], [ 11.027192133261861, 6.246318220628219, 0.714607015518252 ], [ 8.643131656377227, 4.794858491758872, 9.367423492499999 ], [ -0.0012218005658095, 2.348204283407735, 7.8956613749707625 ], [ -0.0050579707860583, 10.13982789698498, 10.843808121275336 ], [ 6.246589908448449, 3.121619918089893, 9.367423492499999 ], [ 9.364165950478228, 6.240916157404668, 3.1224744975 ], [ 12.488268971160803, 0.0009594650762384, 0 ], [ 6.240408050746073, 9.365828206889555, 9.367423492499999 ], [ 3.119955203899464, 6.243653575411956, 3.1224744975 ], [ 12.488268971160803, 0.0009594650762384, 6.244948995 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.07058932, -0.0044636, 0 ], [ -0.0044636, -0.07059424, 0 ], [ 0, 0, -0.01411016 ] ]
-186.940848
-186.940848
[ [ -0.01841878, -0.01441496, 0 ], [ 0.0144048, 0.01842673, 0 ], [ -0.03931433, 0.03929265, 0 ], [ 0.03849273, -0.05030524, 0 ], [ 0.05032646, -0.03846498, 0 ], [ -0.03931433, 0.03929265, 0 ], [ 0.0384153, 0.04893235, 0 ], [ -0.04891115, -0.03844228, 0 ], [ 0.03365604, -0.02532612, 0.01421541 ], [ 0.00338087, 0.00160715, -0.00000586 ], [ 0.00828936, 0.03707005, 0.02292294 ], [ -0.02073179, 0.00966877, 0.04338064 ], [ 0.00338087, 0.00160715, 0.00000586 ], [ 0.03365604, -0.02532612, -0.01421541 ], [ -0.02073179, 0.00966877, -0.04338064 ], [ 0.00828936, 0.03707005, -0.02292294 ], [ -0.03706547, -0.0083098, 0.02292294 ], [ -0.0096802, 0.02072646, 0.04338064 ], [ -0.00160528, -0.00338176, 0.00000586 ], [ 0.02534469, -0.03364206, -0.01421541 ], [ 0.02534469, -0.03364206, 0.01421541 ], [ -0.00160528, -0.00338176, -0.00000586 ], [ -0.0096802, 0.02072646, -0.04338064 ], [ -0.03706547, -0.0083098, -0.02292294 ], [ -0.00630466, -0.04421599, 0.05849787 ], [ -0.04066185, -0.04972617, 0 ], [ 0.02822322, -0.00171416, 0.02375761 ], [ -0.00395306, -0.01080775, 0.01715838 ], [ -0.0147177, -0.00709359, 0 ], [ -0.00940597, -0.00507036, -0.01836837 ], [ -0.03349011, 0.06451745, 0 ], [ 0.02822322, -0.00171416, -0.02375761 ], [ -0.00889638, 0.03397536, 0 ], [ -0.00940597, -0.00507036, 0.01836837 ], [ -0.00395306, -0.01080775, -0.01715838 ], [ -0.00630466, -0.04421599, -0.05849787 ], [ 0.00172973, -0.02822227, -0.02375761 ], [ 0.01080557, 0.00395902, 0.01715838 ], [ -0.06453591, 0.03345452, 0 ], [ 0.00506517, 0.00940877, 0.01836837 ], [ 0.0442125, 0.00632905, 0.05849787 ], [ -0.03398026, 0.00887764, 0 ], [ 0.01080557, 0.00395902, -0.01715838 ], [ 0.00708547, 0.01472161, 0 ], [ 0.0442125, 0.00632905, -0.05849787 ], [ 0.04970373, 0.04068927, 0 ], [ 0.00172973, -0.02822227, 0.02375761 ], [ 0.00506517, 0.00940877, -0.01836837 ], [ -0.00491338, 0.00033444, 0 ], [ -0.00033715, 0.0049132, 0 ], [ 0.00175561, -0.00175464, 0 ], [ -0.00264674, -0.00427847, 0 ], [ 0.00427701, 0.0026491, 0 ], [ 0.00175561, -0.00175464, 0 ] ]
pbe
true
40
agm005266100-pbe-1
1
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.47993288, 0.00027717, 0 ], [ -0.00660703, 12.47993114, 0 ], [ 0, 0, 12.48547137 ] ]
agm005266100
[ [ 6.217737317080711, 12.467504832824108, 3.1213678425 ], [ 0.0092527577751871, 6.255594591615146, 9.364103527500001 ], [ 6.1934935851653545, 6.283249688280861, 0 ], [ 0.039994829497188904, 3.0701449795467335, 3.1213678425 ], [ 9.403203401002449, 12.438519928427201, 9.364103527500001 ], [ 6.1934935851653545, 6.283249688280861, 6.242735685 ], [ 0.0369258056954912, 9.408187713951504, 3.1213678425 ], [ 3.065159940915771, 12.438092750786712, 9.364103527500001 ], [ 8.554737805753925, 2.2754174991685745, 0.8353012576297482 ], [ 3.9556375193540796, 10.202342197558982, 5.403015819052409 ], [ 8.530253169922549, 10.21841099484639, 5.42657053477491 ], [ 3.9368439477253143, 2.2940883750259786, 0.859644306014551 ], [ 3.9556375193540796, 10.202342197558982, 0.8397198659475912 ], [ 8.554737805753925, 2.2754174991685745, 5.407434427370252 ], [ 3.9368439477253143, 2.2940883750259786, 5.3830913789854495 ], [ 8.530253169922549, 10.21841099484639, 0.8161651502250903 ], [ 2.259621886101762, 3.944319738159933, 11.669306219774912 ], [ 10.18140947305084, 8.542099490802864, 7.102379991014551 ], [ 2.2731672243469387, 8.518943558768811, 7.082455550947592 ], [ 10.202627675840816, 3.924216632450518, 11.650170112370253 ], [ 10.202627675840816, 3.924216632450518, 7.0780369426297485 ], [ 2.2731672243469387, 8.518943558768811, 11.64575150405241 ], [ 10.18140947305084, 8.542099490802864, 11.62582706398545 ], [ 2.259621886101762, 3.944319738159933, 7.05890083522509 ], [ 6.230743866596808, 1.4534774214330348, 11.788042053665901 ], [ 7.688257476326111, 3.831864210339759, 3.1213678425 ], [ 10.146093840839857, 12.4756005753982, 1.6540214347159956 ], [ 6.229889204772497, 10.978760121990547, 7.035118134795374 ], [ 4.734975046559582, 8.579273057016989, 3.1213678425 ], [ 2.338504245550296, 12.473430884848645, 4.594505136760124 ], [ 7.693111790575751, 8.666969088543569, 3.1213678425 ], [ 10.146093840839857, 12.4756005753982, 4.5887142502840055 ], [ 4.7463103691570305, 3.9281921139573996, 3.1213678425 ], [ 2.338504245550296, 12.473430884848645, 1.6482305482398756 ], [ 6.229889204772497, 10.978760121990547, 11.693088920204628 ], [ 6.230743866596808, 1.4534774214330348, 6.9401650013341 ], [ 0.0033239825633179995, 2.327234197903109, 10.831449935284004 ], [ 1.4980039446524493, 6.2442639294360385, 0.7923824497953732 ], [ 3.810601770408984, 4.782316799327253, 9.364103527500001 ], [ 0.0011868380833251002, 10.134823805825134, 7.890966233239876 ], [ 11.023285662992821, 6.248663618978242, 5.5453063686659005 ], [ 8.547752502626894, 7.7317317853045315, 9.364103527500001 ], [ 1.4980039446524493, 6.2442639294360385, 5.450353235204627 ], [ 3.896666016567164, 7.740501469689347, 9.364103527500001 ], [ 11.023285662992821, 6.248663618978242, 0.6974293163341 ], [ 8.645703232976151, 4.789838260902872, 9.364103527500001 ], [ 0.0033239825633179995, 2.327234197903109, 7.896757119715996 ], [ 0.0011868380833251002, 10.134823805825134, 10.837240821760126 ], [ 6.234032172443148, 3.1163894010359727, 9.364103527500001 ], [ 9.360375751069636, 6.244458015541818, 3.1213678425 ], [ 0.0062649965344434, -0.006261541582907799, 0 ], [ 6.226002644711728, 9.35939472773758, 9.364103527500001 ], [ 3.11736694786145, 6.249043765761108, 3.1213678425 ], [ 0.0062649965344434, -0.006261541582907799, 6.242735685 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.45103405, -0.0598176, 0 ], [ -0.0598176, 0.45096806, 0 ], [ 0, 0, 0.37202688 ] ]
-186.963209
-186.963209
[ [ 0.00684619, 0.0056521, 0 ], [ -0.00564832, -0.00684931, 0 ], [ -0.02426056, 0.02424718, 0 ], [ 0.02098452, -0.00997924, 0 ], [ 0.00999081, -0.02097902, 0 ], [ -0.02426056, 0.02424718, 0 ], [ 0.02171054, 0.00861633, 0 ], [ -0.00860435, -0.02171529, 0 ], [ -0.00678271, 0.00256102, -0.00076745 ], [ 0.01195224, 0.00025034, 0.000106 ], [ -0.00519159, 0.0016417, -0.00294598 ], [ 0.00869486, 0.00387527, 0.00669448 ], [ 0.01195224, 0.00025034, -0.000106 ], [ -0.00678271, 0.00256102, 0.00076745 ], [ 0.00869486, 0.00387527, -0.00669448 ], [ -0.00519159, 0.0016417, 0.00294598 ], [ -0.00164457, 0.00519068, -0.00294598 ], [ -0.00387047, -0.00869699, 0.00669448 ], [ -0.00024374, -0.01195237, -0.000106 ], [ -0.00256476, 0.00678129, 0.00076745 ], [ -0.00256476, 0.00678129, -0.00076745 ], [ -0.00024374, -0.01195237, 0.000106 ], [ -0.00387047, -0.00869699, -0.00669448 ], [ -0.00164457, 0.00519068, 0.00294598 ], [ 0.00684552, -0.00593822, 0.00110504 ], [ -0.00194158, -0.00218233, 0 ], [ -0.00793462, 0.00434029, 0.00565427 ], [ 0.00535721, 0.01651418, 0.01071234 ], [ 0.02213045, -0.00714557, 0 ], [ 0.00699167, 0.00935899, -0.01005301 ], [ -0.0082224, 0.00273168, 0 ], [ -0.00793462, 0.00434029, -0.00565427 ], [ 0.01369983, 0.00766501, 0 ], [ 0.00699167, 0.00935899, 0.01005301 ], [ 0.00535721, 0.01651418, -0.01071234 ], [ 0.00684552, -0.00593822, -0.00110504 ], [ -0.00434466, 0.00793222, -0.00565427 ], [ -0.01651122, -0.00536632, 0.01071234 ], [ -0.00273622, 0.00822089, 0 ], [ -0.00935513, -0.00699683, 0.01005301 ], [ 0.005942, -0.00684225, 0.00110504 ], [ -0.00765745, -0.01370405, 0 ], [ -0.01651122, -0.00536632, -0.01071234 ], [ 0.00715778, -0.0221265, 0 ], [ 0.005942, -0.00684225, -0.00110504 ], [ 0.00218126, 0.00194279, 0 ], [ -0.00434466, 0.00793222, 0.00565427 ], [ -0.00935513, -0.00699683, -0.01005301 ], [ -0.00083841, -0.00133832, 0 ], [ 0.00133786, 0.00083915, 0 ], [ 0.00556042, -0.00555735, 0 ], [ -0.00685553, 0.00081096, 0 ], [ -0.00081474, 0.00685508, 0 ], [ 0.00556042, -0.00555735, 0 ] ]
pbe
true
40
agm005266100-pbe-10
10
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48149329, 0.00042916, 0 ], [ -0.0064559, 12.48149163, 0 ], [ 0, 0, 12.48727481 ] ]
agm005266100
[ [ 6.217628533455231, 12.46803228758249, 3.1218187025 ], [ 0.010436779100694099, 6.2574155668421865, 9.3654561075 ], [ 6.187268436254358, 6.291182942273033, 0 ], [ 0.0465416488621914, 3.0648234371130694, 3.1218187025 ], [ 9.410240093102512, 12.433688525737377, 9.3654561075 ], [ 6.187268436254358, 6.291182942273033, 6.243637405 ], [ 0.043678315565742004, 9.414820511719817, 3.1218187025 ], [ 3.0602424062676095, 12.43304906374655, 9.3654561075 ], [ 8.556823068667518, 2.275525394601683, 0.835160177840129 ], [ 3.956170594002217, 10.20412519377351, 5.404348309743945 ], [ 8.532186926135807, 10.22052145433439, 5.427748463755901 ], [ 3.9371059324892763, 2.2945532256940657, 0.8602840752668567 ], [ 3.956170594002217, 10.20412519377351, 0.8392890952560554 ], [ 8.556823068667518, 2.275525394601683, 5.408477227159871 ], [ 3.9371059324892763, 2.2945532256940657, 5.3833533297331435 ], [ 8.532186926135807, 10.22052145433439, 0.8158889412441003 ], [ 2.2592240301529656, 3.9440973011666336, 11.6713858687559 ], [ 10.182656306061707, 8.543549730937084, 7.103921480266856 ], [ 2.2730960592657854, 8.520121982441552, 7.082926500256056 ], [ 10.20423246950893, 3.923843792948694, 11.652114632159872 ], [ 10.20423246950893, 3.923843792948694, 7.07879758284013 ], [ 2.2730960592657854, 8.520121982441552, 11.647985714743944 ], [ 10.182656306061707, 8.543549730937084, 11.626990734733145 ], [ 2.2592240301529656, 3.9440973011666336, 7.059526346244101 ], [ 6.230147969405587, 1.4546227995581678, 11.789637988624387 ], [ 7.6917193987401955, 3.8334192361555983, 3.1218187025 ], [ 10.148925021015776, 12.476522945216932, 1.654872348012807 ], [ 6.230021400382081, 10.983505416172019, 7.0356177104018816 ], [ 4.738787466177697, 8.582481168607565, 3.1218187025 ], [ 2.3397829857588177, 12.474131585836222, 4.59433925158963 ], [ 7.69609008432041, 8.669444049728636, 3.1218187025 ], [ 10.148925021015776, 12.476522945216932, 4.588765056987193 ], [ 4.7500342278287775, 3.9301352750034613, 3.1218187025 ], [ 2.3397829857588177, 12.474131585836222, 1.6492981534103712 ], [ 6.230021400382081, 10.983505416172019, 11.695294504598118 ], [ 6.230147969405587, 1.4546227995581678, 6.941274226375615 ], [ 0.0041147103883704, 2.3261149930667715, 10.832402461987193 ], [ 1.4949702605559103, 6.245841598724373, 0.7919803054018819 ], [ 3.8098399895083435, 4.781049623555761, 9.3654561075 ], [ 0.0021983788343496, 10.135257160742855, 7.892935558410372 ], [ 11.023851495523834, 6.250971366153659, 5.5460005836243855 ], [ 8.547522934606507, 7.729719336924991, 9.3654561075 ], [ 1.4949702605559103, 6.245841598724373, 5.451657099598118 ], [ 3.8951715457043714, 7.738399762889952, 9.3654561075 ], [ 11.023851495523834, 6.250971366153659, 0.6976368213756142 ], [ 8.645861655481443, 4.788087963688453, 9.3654561075 ], [ 0.0041147103883704, 2.3261149930667715, 7.898509753012808 ], [ 0.0021983788343496, 10.135257160742855, 10.837976656589628 ], [ 6.232413728192973, 3.1160587216041433, 9.3654561075 ], [ 9.362417076393326, 6.247789123950587, 3.1218187025 ], [ 0.0087981348428307, -0.0087932829419891, 0 ], [ 6.223760985041033, 9.360832626759956, 9.3654561075 ], [ 3.1176393494185994, 6.252997114297059, 3.1218187025 ], [ 0.0087981348428307, -0.0087932829419891, 6.243637405 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.34557514, -0.06721561, 0 ], [ -0.06721561, 0.34550098, 0 ], [ 0, 0, 0.21871839 ] ]
-186.964749
-186.964749
[ [ 0.01047055, 0.00929777, 0 ], [ -0.009292, -0.01047567, 0 ], [ -0.02257133, 0.02255888, 0 ], [ 0.01899479, -0.00544587, 0 ], [ 0.00545634, -0.01899178, 0 ], [ -0.02257133, 0.02255888, 0 ], [ 0.01985346, 0.00406454, 0 ], [ -0.00405359, -0.0198557, 0 ], [ -0.01224957, -0.00166256, 0.00202793 ], [ 0.01660464, -0.0026389, -0.0026927 ], [ -0.01001403, 0.00366705, -0.00016531 ], [ 0.00962352, 0.00755546, 0.01284754 ], [ 0.01660464, -0.0026389, 0.0026927 ], [ -0.01224957, -0.00166256, -0.00202793 ], [ 0.00962352, 0.00755546, -0.01284754 ], [ -0.01001403, 0.00366705, 0.00016531 ], [ -0.00367258, 0.01001201, -0.00016531 ], [ -0.00755016, -0.00962768, 0.01284754 ], [ 0.00264806, -0.01660318, 0.0026927 ], [ 0.0016558, 0.01225048, -0.00202793 ], [ 0.0016558, 0.01225048, 0.00202793 ], [ 0.00264806, -0.01660318, -0.0026927 ], [ -0.00755016, -0.00962768, -0.01284754 ], [ -0.00367258, 0.01001201, 0.00016531 ], [ 0.01425665, -0.00197469, 0.00510925 ], [ -0.00049183, -0.00517639, 0 ], [ -0.0088436, 0.00872789, -0.0021778 ], [ 0.01113586, 0.00318327, 0.01814964 ], [ 0.01221929, -0.01048717, 0 ], [ 0.00884411, 0.01450564, -0.00438851 ], [ -0.00845698, 0.00577815, 0 ], [ -0.0088436, 0.00872789, 0.0021778 ], [ 0.00113713, 0.01022388, 0 ], [ 0.00884411, 0.01450564, 0.00438851 ], [ 0.01113586, 0.00318327, -0.01814964 ], [ 0.01425665, -0.00197469, -0.00510925 ], [ -0.00873277, 0.00883878, 0.0021778 ], [ -0.00317713, -0.01113761, 0.01814964 ], [ -0.00578281, 0.00845379, 0 ], [ -0.01450076, -0.00885211, 0.00438851 ], [ 0.00198255, -0.01425556, 0.00510925 ], [ -0.01022325, -0.00114277, 0 ], [ -0.00317713, -0.01113761, -0.01814964 ], [ 0.01049391, -0.0122135, 0 ], [ 0.00198255, -0.01425556, -0.00510925 ], [ 0.00517612, 0.00049468, 0 ], [ -0.00873277, 0.00883878, -0.0021778 ], [ -0.01450076, -0.00885211, -0.00438851 ], [ 0.0069577, -0.00044848, 0 ], [ 0.00045232, -0.00695745, 0 ], [ -0.00098987, 0.00098933, 0 ], [ 0.00007422, 0.00188424, 0 ], [ -0.0018842, -0.00007525, 0 ], [ -0.00098987, 0.00098933, 0 ] ]
pbe
true
40
agm005266100-pbe-11
11
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48461411, 0.00073313, 0 ], [ -0.00615365, 12.48461262, 0 ], [ 0, 0, 12.49088169 ] ]
agm005266100
[ [ 6.21741022138778, 12.469086670178314, 3.1227204225 ], [ 0.012805348256792304, 6.261058257418871, 9.3681612675 ], [ 6.174815090846325, 6.30705249120752, 0 ], [ 0.0596382486359652, 3.0541777975815476, 3.1227204225 ], [ 9.42431602605497, 12.424022760685098, 9.3681612675 ], [ 6.174815090846325, 6.30705249120752, 6.245440845 ], [ 0.0571872045870299, 9.428089069072389, 3.1227204225 ], [ 3.050404374834157, 12.42295781872037, 9.3681612675 ], [ 8.560994313214804, 2.2757410419369815, 0.8348777914602763 ], [ 3.957236829248656, 10.207691404488221, 5.407013894416328 ], [ 8.536055040760601, 10.22474297565754, 5.430104288490828 ], [ 3.937629716011711, 2.295483004416726, 0.8615640605556936 ], [ 3.957236829248656, 10.207691404488221, 0.8384269505836728 ], [ 8.560994313214804, 2.2757410419369815, 5.4105630535397236 ], [ 3.937629716011711, 2.295483004416726, 5.383876784444307 ], [ 8.536055040760601, 10.22474297565754, 0.8153365565091727 ], [ 2.2584277144329485, 3.9436518178105877, 11.675545133490827 ], [ 10.185149886433708, 8.546450394012282, 7.107004905555693 ], [ 2.272953509045041, 8.522478740545534, 7.083867795583672 ], [ 10.207442192596073, 3.9230973884449236, 11.656003898539725 ], [ 10.207442192596073, 3.9230973884449236, 7.080318636460277 ], [ 2.272953509045041, 8.522478740545534, 11.652454739416328 ], [ 10.185149886433708, 8.546450394012282, 11.629317629444307 ], [ 2.2584277144329485, 3.9436518178105877, 7.060777401509172 ], [ 6.228955568666902, 1.4569139914292304, 11.792829641116068 ], [ 7.698644653778043, 3.8365298262269443, 3.1227204225 ], [ 10.154587874486838, 12.478367343521496, 1.6565744551083632 ], [ 6.2302855634480565, 10.992997550473413, 7.036616663782656 ], [ 4.746413788970707, 8.588898806465986, 3.1227204225 ], [ 2.3423406426402003, 12.475532640730304, 4.594006887342339 ], [ 7.702047693844135, 8.674394586401215, 3.1227204225 ], [ 10.154587874486838, 12.478367343521496, 4.5888663898916375 ], [ 4.757483607338986, 3.9340222431829153, 3.1227204225 ], [ 2.3423406426402003, 12.475532640730304, 1.6514339576576604 ], [ 6.2302855634480565, 10.992997550473413, 11.699705871217343 ], [ 6.228955568666902, 1.4569139914292304, 6.943492893883932 ], [ 0.0056965076441598, 2.3238760823278115, 10.834307234891638 ], [ 1.4889013451031359, 6.248997159608703, 0.7911758187826564 ], [ 3.808315810917065, 4.778514243471235, 9.3681612675 ], [ 0.0042218075141054, 10.13612369242992, 7.896874802657661 ], [ 11.024982715796956, 6.255587461626275, 5.547388796116068 ], [ 8.547063146544433, 7.725692773836318, 9.3681612675 ], [ 1.4889013451031359, 6.248997159608703, 5.454265026217344 ], [ 3.892181186998484, 7.734194861156907, 9.3681612675 ], [ 11.024982715796956, 6.255587461626275, 0.6980520488839317 ], [ 8.646177955902056, 4.784585952588027, 9.3681612675 ], [ 0.0056965076441598, 2.3238760823278115, 7.902015300108363 ], [ 0.0042218075141054, 10.13612369242992, 10.83944773234234 ], [ 6.229175451156955, 3.1153968347029353, 9.3681612675 ], [ 9.366500246810997, 6.254452724598251, 3.1227204225 ], [ 0.0138656265673432, -0.0138579801054643, 0 ], [ 6.219276195239853, 9.36370834230006, 9.3681612675 ], [ 3.1181842317312825, 6.2609052768848175, 3.1227204225 ], [ 0.0138656265673432, -0.0138579801054643, 6.245440845 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.14376842, -0.08395426, 0 ], [ -0.08395426, 0.1436758, 0 ], [ 0, 0, -0.0791183 ] ]
-186.965004
-186.965004
[ [ 0.01841566, 0.01730355, 0 ], [ -0.01729339, -0.0184252, 0 ], [ -0.01781765, 0.01780783, 0 ], [ 0.01366933, 0.00484854, 0 ], [ -0.004841, -0.013672, 0 ], [ -0.01781765, 0.01780783, 0 ], [ 0.01453477, -0.00634695, 0 ], [ 0.00635497, -0.01453127, 0 ], [ -0.02355178, -0.00981481, 0.00777228 ], [ 0.02584288, -0.00880894, -0.00849913 ], [ -0.01983769, 0.00719481, 0.00512162 ], [ 0.01137916, 0.01500576, 0.02478901 ], [ 0.02584288, -0.00880894, 0.00849913 ], [ -0.02355178, -0.00981481, -0.00777228 ], [ 0.01137916, 0.01500576, -0.02478901 ], [ -0.01983769, 0.00719481, -0.00512162 ], [ -0.00720575, 0.01983372, 0.00512162 ], [ -0.01499948, -0.01138743, 0.02478901 ], [ 0.00882319, -0.02583802, 0.00849913 ], [ 0.00980181, 0.02355719, -0.00777228 ], [ 0.00980181, 0.02355719, 0.00777228 ], [ 0.00882319, -0.02583802, -0.00849913 ], [ -0.01499948, -0.01138743, -0.02478901 ], [ -0.00720575, 0.01983372, -0.00512162 ], [ 0.02962251, 0.00613741, 0.01317951 ], [ 0.00098404, -0.0109943, 0 ], [ -0.01108264, 0.01777507, -0.01810427 ], [ 0.02273769, -0.02576884, 0.0329435 ], [ -0.00943812, -0.0181299, 0 ], [ 0.01239346, 0.02536393, 0.0075803 ], [ -0.00992777, 0.01105161, 0 ], [ -0.01108264, 0.01777507, 0.01810427 ], [ -0.02548786, 0.01462491, 0 ], [ 0.01239346, 0.02536393, -0.0075803 ], [ 0.02273769, -0.02576884, -0.0329435 ], [ 0.02962251, 0.00613741, -0.01317951 ], [ -0.01778118, 0.01107283, 0.01810427 ], [ 0.02578138, -0.02272347, 0.0329435 ], [ -0.01105708, 0.00992167, 0 ], [ -0.02535708, -0.01240745, -0.0075803 ], [ -0.00612106, -0.02962589, 0.01317951 ], [ -0.01463896, 0.02547979, 0 ], [ 0.02578138, -0.02272347, -0.0329435 ], [ 0.01812469, 0.00944812, 0 ], [ -0.00612106, -0.02962589, -0.01317951 ], [ 0.01099484, -0.00097798, 0 ], [ -0.01778118, 0.01107283, -0.01810427 ], [ -0.02535708, -0.01240745, 0.0075803 ], [ 0.0237972, 0.00228667, 0 ], [ -0.00227355, -0.02379846, 0 ], [ -0.01197514, 0.01196853, 0 ], [ 0.01076451, 0.00399343, 0 ], [ -0.00398749, -0.01076671, 0 ], [ -0.01197514, 0.01196853, 0 ] ]
pbe
true
40
agm005266100-pbe-12
12
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48322747, 0.00059807, 0 ], [ -0.00628795, 12.4832259, 0 ], [ 0, 0, 12.48927908 ] ]
agm005266100
[ [ 6.217507119655901, 12.468618110567387, 3.12231977 ], [ 0.011753018001898098, 6.259439835560885, 9.366959309999999 ], [ 6.180347801670563, 6.300001890827358, 0 ], [ 0.0538196855381413, 3.0589073067219354, 3.12231977 ], [ 9.418062366616017, 12.428316932820456, 9.366959309999999 ], [ 6.180347801670563, 6.300001890827358, 6.24463954 ], [ 0.05118565444139799, 9.42219416210466, 3.12231977 ], [ 3.0547750260347932, 12.427440836020962, 9.366959309999999 ], [ 8.559141040199808, 2.275645193045618, 0.835003225019008 ], [ 3.956763047822614, 10.206106805373565, 5.405829582717407 ], [ 8.53433650285182, 10.222867389768878, 5.429057518628764 ], [ 3.9373969305903618, 2.295069867209592, 0.8609954130691407 ], [ 3.956763047822614, 10.206106805373565, 0.8388099572825919 ], [ 8.559141040199808, 2.275645193045618, 5.409636314980991 ], [ 3.9373969305903618, 2.295069867209592, 5.383644126930859 ], [ 8.53433650285182, 10.222867389768878, 0.8155820213712356 ], [ 2.258781410747129, 3.9438496099446056, 11.673697058628765 ], [ 10.18404195567205, 8.545161628189456, 7.10563495306914 ], [ 2.273016903466966, 8.521431613784424, 7.083449497282591 ], [ 10.206016081502321, 3.923428937068053, 11.654275854980991 ], [ 10.206016081502321, 3.923428937068053, 7.079642765019007 ], [ 2.273016903466966, 8.521431613784424, 11.650469122717407 ], [ 10.18404195567205, 8.545161628189456, 11.628283666930859 ], [ 2.258781410747129, 3.9438496099446056, 7.060221561371234 ], [ 6.229485343753859, 1.4558960572046333, 11.791411511384744 ], [ 7.695567850239752, 3.835147874050319, 3.12231977 ], [ 10.152071833911394, 12.477547744595636, 1.6558182543247635 ], [ 6.230168147036732, 10.98878031141786, 7.036172830038741 ], [ 4.743025654880118, 8.586047535764207, 3.12231977 ], [ 2.3412043231903352, 12.474910068251955, 4.594154457627978 ], [ 7.699400823251956, 8.672195108583622, 3.12231977 ], [ 10.152071833911394, 12.477547744595636, 4.588821285675236 ], [ 4.754174101160651, 3.932295350108564, 3.12231977 ], [ 2.3412043231903352, 12.474910068251955, 1.6504850823720219 ], [ 6.230168147036732, 10.98878031141786, 11.697745789961258 ], [ 6.229485343753859, 1.4558960572046333, 6.942507108615255 ], [ 0.0049937768447575, 2.324870794353474, 10.833460825675235 ], [ 1.4915975761815519, 6.247595120838489, 0.7915332900387416 ], [ 3.8089928874019345, 4.779640547042978, 9.366959309999999 ], [ 0.0033228083029114, 10.135738571284438, 7.8951246223720215 ], [ 11.02448000389215, 6.253536470408817, 5.546771971384743 ], [ 8.547267273838665, 7.727481452727514, 9.366959309999999 ], [ 1.4915975761815519, 6.247595120838489, 5.453106249961258 ], [ 3.893509646245226, 7.7360627863394535, 9.366959309999999 ], [ 11.02448000389215, 6.253536470408817, 0.6978675686152565 ], [ 8.646037271918868, 4.786141739981137, 9.366959309999999 ], [ 0.0049937768447575, 2.324870794353474, 7.900457794324763 ], [ 0.0033228083029114, 10.135738571284438, 10.838793997627977 ], [ 6.2306140205174625, 3.115690833450671, 9.366959309999999 ], [ 9.36468610268646, 6.251492214901076, 3.12231977 ], [ 0.0116142501793664, -0.0116078452716736, 0 ], [ 6.22126866666586, 9.362430597008698, 9.366959309999999 ], [ 3.1179421340926505, 6.257391729746928, 3.12231977 ], [ 0.0116142501793664, -0.0116078452716736, 6.24463954 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.22908815, -0.07594393, 0 ], [ -0.07594393, 0.22900437, 0 ], [ 0, 0, 0.04934462 ] ]
-186.96536
-186.96536
[ [ 0.01488023, 0.01375254, 0 ], [ -0.01374433, -0.01488782, 0 ], [ -0.01980591, 0.01979499, 0 ], [ 0.01585757, 0.00012455, 0 ], [ -0.00011581, -0.01585763, 0 ], [ -0.01980591, 0.01979499, 0 ], [ 0.0168023, -0.00148451, 0 ], [ 0.00149378, -0.01680148, 0 ], [ -0.01890311, -0.00613341, 0.00543862 ], [ 0.02182244, -0.00647907, -0.00639317 ], [ -0.01599891, 0.0053275, 0.00257838 ], [ 0.01054984, 0.01173704, 0.01964533 ], [ 0.02182244, -0.00647907, 0.00639317 ], [ -0.01890311, -0.00613341, -0.00543862 ], [ 0.01054984, 0.01173704, -0.01964533 ], [ -0.01599891, 0.0053275, -0.00257838 ], [ -0.00533632, 0.01599597, 0.00257838 ], [ -0.01173122, -0.01055631, 0.01964533 ], [ 0.00649111, -0.02181886, 0.00639317 ], [ 0.00612298, 0.01890649, -0.00543862 ], [ 0.00612298, 0.01890649, 0.00543862 ], [ 0.00649111, -0.02181886, -0.00639317 ], [ -0.01173122, -0.01055631, -0.01964533 ], [ -0.00533632, 0.01599597, -0.00257838 ], [ 0.02342376, 0.00242543, 0.01002903 ], [ -0.00083647, -0.00849407, 0 ], [ -0.01026756, 0.01409152, -0.01111987 ], [ 0.01788856, -0.0146834, 0.02609757 ], [ -0.00089471, -0.01528781, 0 ], [ 0.01050052, 0.0208198, 0.00233146 ], [ -0.01049357, 0.00833966, 0 ], [ -0.01026756, 0.01409152, 0.01111987 ], [ -0.01478511, 0.012534, 0 ], [ 0.01050052, 0.0208198, -0.00233146 ], [ 0.01788856, -0.0146834, -0.02609757 ], [ 0.02342376, 0.00242543, -0.01002903 ], [ -0.01409718, 0.01025978, 0.01111987 ], [ 0.01469326, -0.01788046, 0.02609757 ], [ -0.00834545, 0.01048896, 0 ], [ -0.02081401, -0.010512, -0.00233146 ], [ -0.00241251, -0.02342509, 0.01002903 ], [ -0.01254216, 0.01477819, 0 ], [ 0.01469326, -0.01788046, -0.02609757 ], [ 0.01528732, 0.00090314, 0 ], [ -0.00241251, -0.02342509, -0.01002903 ], [ 0.00849361, 0.00084116, 0 ], [ -0.01409718, 0.01025978, -0.01111987 ], [ -0.02081401, -0.010512, 0.00233146 ], [ 0.01742514, 0.00203185, 0 ], [ -0.00202223, -0.01742626, 0 ], [ -0.0069424, 0.00693857, 0 ], [ 0.0057495, 0.00257946, 0 ], [ -0.00257629, -0.00575092, 0 ], [ -0.0069424, 0.00693857, 0 ] ]
pbe
true
40
agm005266100-pbe-13
13
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48883594, -0.00094622, 0 ], [ -0.00783533, 12.48883352, 0 ], [ 0, 0, 12.49117768 ] ]
agm005266100
[ [ 6.2193976636920105, 12.473970954731627, 3.12279442 ], [ 0.0104623084747251, 6.2616096712288165, 9.36838326 ], [ 6.177515582198648, 6.306893638663168, 0 ], [ 0.057726506002605996, 3.057600374079605, 3.12279442 ], [ 9.423432544794807, 12.42847416473207, 9.36838326 ], [ 6.177515582198648, 6.306893638663168, 6.24558884 ], [ 0.0544354974672446, 9.428872157273593, 3.12279442 ], [ 3.052159916598887, 12.42825064240724, 9.36838326 ], [ 8.561736594604353, 2.2750113778207806, 0.8354192067098831 ], [ 3.958892191484283, 10.209925804945884, 5.406426402074751 ], [ 8.536042287434059, 10.227149679875339, 5.430263441353272 ], [ 3.939560275857821, 2.2965644943482904, 0.8628575774253249 ], [ 3.958892191484283, 10.209925804945884, 0.8391624379252487 ], [ 8.561736594604353, 2.2750113778207806, 5.410169633290117 ], [ 3.939560275857821, 2.2965644943482904, 5.3827312625746755 ], [ 8.536042287434059, 10.227149679875339, 0.815325398646728 ], [ 2.2585611520566484, 3.9462047944420577, 11.67585228135327 ], [ 10.1866096114979, 8.547060788572347, 7.108446417425324 ], [ 2.273260170060221, 8.52336369581905, 7.084751277925248 ], [ 10.21071241647687, 3.9248970614630037, 11.655758473290117 ], [ 10.21071241647687, 3.9248970614630037, 7.081008046709883 ], [ 2.273260170060221, 8.52336369581905, 11.652015242074752 ], [ 10.1866096114979, 8.547060788572347, 11.628320102574675 ], [ 2.2585611520566484, 3.9462047944420577, 7.0609142386467285 ], [ 6.233224773518512, 1.4563804467787491, 11.793913896313558 ], [ 7.6996414789869, 3.8357359582535473, 3.12279442 ], [ 10.154974075912433, 12.482606286699529, 1.6555148612008261 ], [ 6.232596721600425, 10.993381969225052, 7.038977482228665 ], [ 4.7454915165588085, 8.589135033654498, 3.12279442 ], [ 2.3419008772112053, 12.481384368188856, 4.594639629152991 ], [ 7.701889922574793, 8.676379954722037, 3.12279442 ], [ 10.154974075912433, 12.482606286699529, 4.590073978799174 ], [ 4.756151865421883, 3.935078967930768, 3.12279442 ], [ 2.3419008772112053, 12.481384368188856, 1.6509492108470096 ], [ 6.232596721600425, 10.993381969225052, 11.697789037771335 ], [ 6.233224773518512, 1.4563804467787491, 6.9428526236864405 ], [ 0.0039979263007176, 2.326029093700011, 10.835662818799173 ], [ 1.4910583493611198, 6.2492273400114025, 0.7933886422286657 ], [ 3.8088705046562463, 4.781212470415791, 9.36838326 ], [ 0.0009099856369455001, 10.139101779012226, 7.896538050847009 ], [ 11.028058765702601, 6.2538601030676215, 5.54832505631356 ], [ 8.548545836932432, 7.729565483337096, 9.36838326 ], [ 1.4910583493611198, 6.2492273400114025, 5.452200197771334 ], [ 3.8944845995764523, 7.737658553292712, 9.36838326 ], [ 11.028058765702601, 6.2538601030676215, 0.69726378368644 ], [ 8.64951252357117, 4.786131116859474, 9.36838326 ], [ 0.0039979263007176, 2.326029093700011, 7.901103701200827 ], [ 0.0009099856369455001, 10.139101779012226, 10.84022846915299 ], [ 6.233203451166986, 3.1160988867415855, 9.36838326 ], [ 9.368340566764575, 6.252965889076407, 3.12279442 ], [ 0.012285602492249699, -0.012278827360191398, 0 ], [ 6.221867503688387, 9.366151794647761, 9.36838326 ], [ 3.1182823576328764, 6.260854171407341, 3.12279442 ], [ 0.012285602492249699, -0.012278827360191398, 6.24558884 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.14301026, 0.02915677, 0 ], [ 0.02915677, -0.14297809, 0 ], [ 0, 0, -0.1550517 ] ]
-186.967008
-186.967008
[ [ 0.01373459, 0.01291849, 0 ], [ -0.01291091, -0.01374171, 0 ], [ -0.01730477, 0.01729523, 0 ], [ 0.0131225, 0.00212347, 0 ], [ -0.00211623, -0.01312367, 0 ], [ -0.01730477, 0.01729523, 0 ], [ 0.01418802, -0.00331149, 0 ], [ 0.00331932, -0.01418619, 0 ], [ -0.00396025, 0.00278146, 0.00101129 ], [ 0.01470151, -0.00141001, -0.00090413 ], [ -0.0061324, 0.00229894, 0.00716655 ], [ 0.01040016, 0.01380167, 0.00549178 ], [ 0.01470151, -0.00141001, 0.00090413 ], [ -0.00396025, 0.00278146, -0.00101129 ], [ 0.01040016, 0.01380167, -0.00549178 ], [ -0.0061324, 0.00229894, -0.00716655 ], [ -0.00230233, 0.00613113, 0.00716655 ], [ -0.01379594, -0.01040778, 0.00549178 ], [ 0.00141812, -0.01470073, 0.00090413 ], [ -0.00278365, 0.00395871, -0.00101129 ], [ -0.00278365, 0.00395871, 0.00101129 ], [ 0.00141812, -0.01470073, -0.00090413 ], [ -0.01379594, -0.01040778, -0.00549178 ], [ -0.00230233, 0.00613113, -0.00716655 ], [ 0.0114564, 0.00020905, 0.00659321 ], [ -0.00708728, -0.00692822, 0 ], [ -0.01135949, 0.01148331, -0.00884626 ], [ 0.01293172, -0.0077011, 0.01667951 ], [ -0.00245347, -0.01207825, 0 ], [ 0.01305054, 0.01114303, 0.00811751 ], [ -0.00357941, 0.00118122, 0 ], [ -0.01135949, 0.01148331, 0.00884626 ], [ -0.0060432, 0.01474449, 0 ], [ 0.01305054, 0.01114303, -0.00811751 ], [ 0.01293172, -0.0077011, -0.01667951 ], [ 0.0114564, 0.00020905, -0.00659321 ], [ -0.01148958, 0.01135315, 0.00884626 ], [ 0.00770823, -0.01292747, 0.01667951 ], [ -0.00118319, 0.00357875, 0 ], [ -0.01113583, -0.01305668, -0.00811751 ], [ -0.00020273, -0.01145651, 0.00659321 ], [ -0.01474782, 0.00603506, 0 ], [ 0.00770823, -0.01292747, -0.01667951 ], [ 0.0120769, 0.00246013, 0 ], [ -0.00020273, -0.01145651, -0.00659321 ], [ 0.00692431, 0.00709111, 0 ], [ -0.01148958, 0.01135315, -0.00884626 ], [ -0.01113583, -0.01305668, 0.00811751 ], [ 0.01199899, 0.00386876, 0 ], [ -0.00386214, -0.01200112, 0 ], [ -0.00688103, 0.00687724, 0 ], [ 0.00717996, -0.00279769, 0 ], [ 0.00280165, -0.00717842, 0 ], [ -0.00688103, 0.00687724, 0 ] ]
pbe
true
40
agm005266100-pbe-14
14
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.49204749, -0.00183052, 0 ], [ -0.0087214, 12.49204458, 0 ], [ 0, 0, 12.49226487 ] ]
agm005266100
[ [ 6.220480276257616, 12.477036138118217, 3.1230662175 ], [ 0.0097232003247173, 6.262852130283686, 9.3691986525 ], [ 6.175892874646732, 6.310840930124878, 0 ], [ 0.0599644261511525, 3.0568514226837302, 3.1230662175 ], [ 9.426508210134966, 12.428563418418374, 9.3691986525 ], [ 6.175892874646732, 6.310840930124878, 6.246132435 ], [ 0.05629696550493399, 9.432696421593574, 3.1230662175 ], [ 3.05066215838584, 12.428713826190247, 9.3691986525 ], [ 8.56322265484508, 2.2746483230182655, 0.83565756621378 ], [ 3.960111499078713, 10.212112570137442, 5.406768163953994 ], [ 8.537018876535061, 10.229602076843088, 5.430954063200854 ], [ 3.940799131152331, 2.2974203460313025, 0.8639240637804264 ], [ 3.960111499078713, 10.212112570137442, 0.8393642710460063 ], [ 8.56322265484508, 2.2746483230182655, 5.41047486878622 ], [ 3.940799131152331, 2.2974203460313025, 5.382208371219574 ], [ 8.537018876535061, 10.229602076843088, 0.8151783717991454 ], [ 2.258434771791493, 3.9475536150328105, 11.677086498200854 ], [ 10.188079922559352, 8.548148222162583, 7.110056498780425 ], [ 2.2733995559442257, 8.52446994385175, 7.085496706046007 ], [ 10.2134017696774, 3.925737963150945, 11.65660730378622 ], [ 10.2134017696774, 3.925737963150945, 7.08179000121378 ], [ 2.2733995559442257, 8.52446994385175, 11.652900598953993 ], [ 10.188079922559352, 8.548148222162583, 11.628340806219574 ], [ 2.258434771791493, 3.9475536150328105, 7.061310806799145 ], [ 6.23536626892813, 1.4566577892496277, 11.795346772200386 ], [ 7.701974206378871, 3.8360726956624522, 3.1230662175 ], [ 10.156635928739389, 12.485503093905177, 1.6553411484156422 ], [ 6.233987567387971, 10.996016854879624, 7.040583640926841 ], [ 4.746903870454059, 8.590902819625624, 3.1230662175 ], [ 2.3422999176422, 12.48509190751497, 4.59491735674827 ], [ 7.7033152356313925, 8.678776356185553, 3.1230662175 ], [ 10.156635928739389, 12.485503093905177, 4.590791286584357 ], [ 4.757284459864974, 3.9366731435231985, 3.1230662175 ], [ 2.3422999176422, 12.48509190751497, 1.6512150782517299 ], [ 6.233987567387971, 10.996016854879624, 11.697813664073157 ], [ 6.23536626892813, 1.4566577892496277, 6.943050532799614 ], [ 0.0034275133770448997, 2.326692406002281, 10.836923721584357 ], [ 1.4907497091074235, 6.250161803085494, 0.7944512059268415 ], [ 3.8088003677205924, 4.782112597716153, 9.3691986525 ], [ -0.0004718549863669012, 10.141027455229525, 7.897347513251731 ], [ 11.030108083657323, 6.25404521601679, 5.549214337200386 ], [ 8.549277765262953, 7.730758770786318, 9.3691986525 ], [ 1.4907497091074235, 6.250161803085494, 5.451681229073158 ], [ 3.8950430712383284, 7.73857198609477, 9.3691986525 ], [ 11.030108083657323, 6.25404521601679, 0.6969180977996139 ], [ 8.651502551590585, 4.786124965564497, 9.3691986525 ], [ 0.0034275133770448997, 2.326692406002281, 7.901473583415642 ], [ -0.0004718549863669012, 10.141027455229525, 10.841049791748269 ], [ 6.234686251717191, 3.1163325236178148, 9.3691986525 ], [ 9.370433226729306, 6.253809721083124, 3.1230662175 ], [ 0.0126700293007706, -0.012663042168854001, 0 ], [ 6.2222102025804435, 9.36828272782329, 9.3691986525 ], [ 3.118477091825916, 6.262837059021273, 3.1230662175 ], [ 0.0126700293007706, -0.012663042168854001, 6.246132435 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.35983619, 0.08770591, 0 ], [ 0.08770591, -0.35973943, 0 ], [ 0, 0, -0.27890312 ] ]
-186.967461
-186.967461
[ [ 0.01320217, 0.0125245, 0 ], [ -0.01251722, -0.01320907, 0 ], [ -0.01764815, 0.01763842, 0 ], [ 0.01310968, 0.00204014, 0 ], [ -0.00203291, -0.01311081, 0 ], [ -0.01764815, 0.01763842, 0 ], [ 0.01440244, -0.00320298, 0 ], [ 0.00321093, -0.01440067, 0 ], [ 0.00384305, 0.00681543, -0.00121282 ], [ 0.01179686, 0.00073773, 0.00162851 ], [ -0.00215257, 0.00082521, 0.01040118 ], [ 0.01015811, 0.01533615, -0.00075474 ], [ 0.01179686, 0.00073773, -0.00162851 ], [ 0.00384305, 0.00681543, 0.00121282 ], [ 0.01015811, 0.01533615, 0.00075474 ], [ -0.00215257, 0.00082521, -0.01040118 ], [ -0.0008264, 0.00215212, 0.01040118 ], [ -0.01533055, -0.01016657, -0.00075474 ], [ -0.00073122, -0.01179727, -0.00162851 ], [ -0.00681331, -0.00384681, 0.00121282 ], [ -0.00681331, -0.00384681, -0.00121282 ], [ -0.00073122, -0.01179727, 0.00162851 ], [ -0.01533055, -0.01016657, 0.00075474 ], [ -0.0008264, 0.00215212, -0.01040118 ], [ 0.00493086, -0.00164712, 0.00547503 ], [ -0.01113881, -0.00602336, 0 ], [ -0.01165628, 0.01026898, -0.00834782 ], [ 0.01030985, -0.00530504, 0.01224081 ], [ -0.00372093, -0.01036933, 0 ], [ 0.01553602, 0.00599372, 0.01105527 ], [ -0.00132074, -0.00183056, 0 ], [ -0.01165628, 0.01026898, 0.00834782 ], [ -0.00263175, 0.01750223, 0 ], [ 0.01553602, 0.00599372, -0.01105527 ], [ 0.01030985, -0.00530504, -0.01224081 ], [ 0.00493086, -0.00164712, -0.00547503 ], [ -0.01027541, 0.01165061, 0.00834782 ], [ 0.00531073, -0.01030693, 0.01224081 ], [ 0.00182983, 0.00132175, 0 ], [ -0.00598515, -0.01553933, -0.01105527 ], [ 0.00164984, -0.00492995, 0.00547503 ], [ -0.01750367, 0.00262209, 0 ], [ 0.00531073, -0.01030693, -0.01224081 ], [ 0.01036727, 0.00372665, 0 ], [ 0.00164984, -0.00492995, -0.00547503 ], [ 0.00601721, 0.01114213, 0 ], [ -0.01027541, 0.01165061, -0.00834782 ], [ -0.00598515, -0.01553933, 0.01105527 ], [ 0.00885218, 0.00530565, 0 ], [ -0.00530077, -0.0088551, 0 ], [ -0.00585713, 0.0058539, 0 ], [ 0.00657504, -0.00607811, 0 ], [ 0.00608174, -0.00657169, 0 ], [ -0.00585713, 0.0058539, 0 ] ]
pbe
true
40
agm005266100-pbe-15
15
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.49847058, -0.00359911, 0 ], [ -0.01049354, 12.49846669, 0 ], [ 0, 0, 12.49443924 ] ]
agm005266100
[ [ 6.222645934594213, 12.483166805068485, 3.12360981 ], [ 0.008244679076003198, 6.2653366050310755, 9.37082943 ], [ 6.172643768231222, 6.318739197269642, 0 ], [ 0.0644430533841754, 3.0553512466243, 3.12360981 ], [ 9.432661805673186, 12.428739137664499, 9.37082943 ], [ 6.172643768231222, 6.318739197269642, 6.24721962 ], [ 0.060022185231732604, 9.44034541582068, 3.12360981 ], [ 3.0476661676839076, 12.429637902294036, 9.37082943 ], [ 8.566194557960968, 2.273922176582898, 0.83613412116042 ], [ 3.962551353213417, 10.216485585213633, 5.407451616131018 ], [ 8.538971479050629, 10.234507238572546, 5.432335291432618 ], [ 3.943276956691354, 2.2991326003122277, 0.8660571786406883 ], [ 3.962551353213417, 10.216485585213633, 0.8397680038689815 ], [ 8.566194557960968, 2.273922176582898, 5.41108549883958 ], [ 3.943276956691354, 2.2991326003122277, 5.3811624413593115 ], [ 8.538971479050629, 10.234507238572546, 0.8148843285673825 ], [ 2.2581816399923724, 3.9502518235063397, 11.679554911432618 ], [ 10.19101998698843, 8.550322972250155, 7.113276798640688 ], [ 2.273678836881062, 8.526681193078542, 7.086987623868981 ], [ 10.218780509648655, 3.9274199820934306, 11.65830511883958 ], [ 10.218780509648655, 3.9274199820934306, 7.083353741160421 ], [ 2.273678836881062, 8.526681193078542, 11.65467123613102 ], [ 10.19101998698843, 8.550322972250155, 11.628382061359313 ], [ 2.2581816399923724, 3.9502518235063397, 7.062103948567382 ], [ 6.239649848513436, 1.4572127364051473, 11.798212851673403 ], [ 7.706640412145686, 3.8367458728217407, 3.12360981 ], [ 10.159959352304288, 12.491296986671355, 1.6549935555720083 ], [ 6.236769646229686, 11.001287017554446, 7.043796221582188 ], [ 4.749729352634757, 8.594438138144831, 3.12360981 ], [ 2.343098514203462, 12.492507339362087, 4.595472869408898 ], [ 7.70616551975138, 8.683570104964213, 3.12360981 ], [ 10.159959352304288, 12.491296986671355, 4.592226064427991 ], [ 4.7595495451789835, 3.9398624580522323, 3.12360981 ], [ 2.343098514203462, 12.492507339362087, 1.651746750591102 ], [ 6.236769646229686, 11.001287017554446, 11.697862638417812 ], [ 6.239649848513436, 1.4572127364051473, 6.943446008326596 ], [ 0.0022864071608109998, 2.328019302544833, 10.839445684427991 ], [ 1.4901320324476233, 6.252030332946218, 0.7965766015821876 ], [ 3.808659143983452, 4.783913186838907, 9.37082943 ], [ -0.0032358972602266013, 10.144878281770863, 7.898966370591102 ], [ 11.034206452673159, 6.254414851840027, 5.550993231673404 ], [ 8.550740652334806, 7.7331454455732915, 9.37082943 ], [ 1.4901320324476233, 6.252030332946218, 5.4506430184178125 ], [ 3.8961602622199156, 7.740398070570004, 9.37082943 ], [ 11.034206452673159, 6.254414851840027, 0.696226388326596 ], [ 8.655482901873865, 4.786111909086579, 9.37082943 ], [ 0.0022864071608109998, 2.328019302544833, 7.902213175572009 ], [ -0.0032358972602266013, 10.144878281770863, 10.842692489408897 ], [ 6.237652056445789, 3.116799562619049, 9.37082943 ], [ 9.374618776517897, 6.25549717910409, 3.12360981 ], [ 0.013439631050528, -0.013432219495520002, 0 ], [ 6.222895109383249, 9.37254497107105, 9.37082943 ], [ 3.118866178032764, 6.2668033175203135, 3.12360981 ], [ 0.013439631050528, -0.013432219495520002, 6.24721962 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.7863147, 0.20862869, 0 ], [ 0.20862869, -0.78608453, 0 ], [ 0, 0, -0.51563619 ] ]
-186.967303
-186.967303
[ [ 0.01188636, 0.01152463, 0 ], [ -0.01151807, -0.01189272, 0 ], [ -0.01514564, 0.01513729, 0 ], [ 0.0102227, 0.00381655, 0 ], [ -0.00381091, -0.01022481, 0 ], [ -0.01514564, 0.01513729, 0 ], [ 0.01176244, -0.00477207, 0 ], [ 0.00477855, -0.01175981, 0 ], [ 0.02059079, 0.01706773, -0.00585359 ], [ 0.00307043, 0.00584648, 0.00764129 ], [ 0.00854585, -0.00355827, 0.01516959 ], [ 0.00977163, 0.01726821, -0.01725466 ], [ 0.00307043, 0.00584648, -0.00764129 ], [ 0.02059079, 0.01706773, 0.00585359 ], [ 0.00977163, 0.01726821, 0.01725466 ], [ 0.00854585, -0.00355827, -0.01516959 ], [ 0.00356298, -0.00854389, 0.01516959 ], [ -0.01726282, -0.00978115, -0.01725466 ], [ -0.00584479, -0.00307366, -0.00764129 ], [ -0.01705637, -0.0206002, 0.00585359 ], [ -0.01705637, -0.0206002, -0.00585359 ], [ -0.00584479, -0.00307366, 0.00764129 ], [ -0.01726282, -0.00978115, 0.01725466 ], [ 0.00356298, -0.00854389, -0.01516959 ], [ -0.00935568, -0.00490424, 0.00171698 ], [ -0.02053915, -0.00404411, 0 ], [ -0.01296646, 0.00669814, -0.00541605 ], [ 0.00396425, 0.00033382, -0.0000582 ], [ -0.00740391, -0.00685917, 0 ], [ 0.01797743, -0.00580603, 0.01769997 ], [ 0.00478165, -0.01060904, 0 ], [ -0.01296646, 0.00669814, 0.00541605 ], [ 0.00609937, 0.01903097, 0 ], [ 0.01797743, -0.00580603, -0.01769997 ], [ 0.00396425, 0.00033382, 0.0000582 ], [ -0.00935568, -0.00490424, -0.00171698 ], [ -0.0067053, 0.01296276, 0.00541605 ], [ -0.00033163, -0.00396443, -0.0000582 ], [ 0.01061168, -0.0047758, 0 ], [ 0.00581594, -0.01797423, -0.01769997 ], [ 0.00489908, 0.00935838, 0.00171698 ], [ -0.01902761, -0.00610987, 0 ], [ -0.00033163, -0.00396443, 0.0000582 ], [ 0.00685508, 0.0074077, 0 ], [ 0.00489908, 0.00935838, -0.00171698 ], [ 0.00403278, 0.02054138, 0 ], [ -0.0067053, 0.01296276, -0.00541605 ], [ 0.00581594, -0.01797423, 0.01769997 ], [ 0.00301505, 0.00848459, 0 ], [ -0.00848293, -0.00301973, 0 ], [ -0.00634258, 0.00633908, 0 ], [ 0.00921032, -0.01314727, 0 ], [ 0.01315235, -0.00920307, 0 ], [ -0.00634258, 0.00633908, 0 ] ]
pbe
true
40
agm005266100-pbe-16
16
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.49476882, -0.00257983, 0 ], [ -0.00947222, 12.49476549, 0 ], [ 0, 0, 12.4931861 ] ]
agm005266100
[ [ 6.221397979464746, 12.479633662210755, 3.123296525 ], [ 0.009096691086637201, 6.263904588519666, 9.369889575 ], [ 6.174515066378838, 6.314188490153069, 0 ], [ 0.061862968286851006, 3.0562150088422, 3.123296525 ], [ 9.429116179674434, 12.428636825468079, 9.369889575 ], [ 6.174515066378838, 6.314188490153069, 6.24659305 ], [ 0.0578760514641264, 9.435937386498752, 3.123296525 ], [ 3.0493925703613822, 12.429104545941438, 9.369889575 ], [ 8.564481582170627, 2.2743406414996064, 0.835859489453303 ], [ 3.9611455688494197, 10.213965188857204, 5.407057690400494 ], [ 8.537846041233918, 10.23168052926082, 5.431539212950193 ], [ 3.9418489825348813, 2.2981460127734494, 0.864827939790817 ], [ 3.9611455688494197, 10.213965188857204, 0.8395353595995061 ], [ 8.564481582170627, 2.2743406414996064, 5.4107335605466975 ], [ 3.9418489825348813, 2.2981460127734494, 5.381765110209183 ], [ 8.537846041233918, 10.23168052926082, 0.8150538370498072 ], [ 2.2583272869914914, 3.948696900866419, 11.678132262950195 ], [ 10.1893253467301, 8.549069570968172, 7.111420989790818 ], [ 2.2735180156646995, 8.525406446943531, 7.086128409599507 ], [ 10.215680660612563, 3.9264508083912397, 11.657326610546697 ], [ 10.215680660612563, 3.9264508083912397, 7.082452539453304 ], [ 2.2735180156646995, 8.525406446943531, 11.653650740400495 ], [ 10.1893253467301, 8.549069570968172, 11.628358160209183 ], [ 2.2583272869914914, 3.948696900866419, 7.0616468870498075 ], [ 6.237181404068533, 1.4568929535474127, 11.796561170721422 ], [ 7.703951466216906, 3.836357886810426, 3.123296525 ], [ 10.15804389570569, 12.487958022552776, 1.6551938668565531 ], [ 6.2351664630207475, 10.998249780558783, 7.041944882706386 ], [ 4.748101161197689, 8.592400596917106, 3.123296525 ], [ 2.342638483158657, 12.48823375197248, 4.595152760907192 ], [ 7.704522760369048, 8.680807619676838, 3.123296525 ], [ 10.15804389570569, 12.487958022552776, 4.591399183143447 ], [ 4.758244100225329, 3.938024742327035, 3.123296525 ], [ 2.342638483158657, 12.48823375197248, 1.651440289092808 ], [ 6.2351664630207475, 10.998249780558783, 11.697834267293615 ], [ 6.237181404068533, 1.4568929535474127, 6.94321797927858 ], [ 0.0029438728238052004, 2.327254681175148, 10.837992233143448 ], [ 1.4904879430561333, 6.250953271126081, 0.7953518327063851 ], [ 3.80874028183079, 4.782875550295731, 9.369889575 ], [ -0.0016430067598508001, 10.142658748863349, 7.898033339092809 ], [ 11.03184443441235, 6.254201553504354, 5.549968120721421 ], [ 8.549897207472132, 7.731769984554035, 9.369889575 ], [ 1.4904879430561333, 6.250953271126081, 5.4512412172936155 ], [ 3.8955164637438284, 7.739345465534121, 9.369889575 ], [ 11.03184443441235, 6.254201553504354, 0.696624929278579 ], [ 8.653188964799243, 4.78611914980874, 9.369889575 ], [ 0.0029438728238052004, 2.327254681175148, 7.901786916856554 ], [ -0.0016430067598508001, 10.142658748863349, 10.841745810907193 ], [ 6.235942857889084, 3.1165304172264237, 9.369889575 ], [ 9.372206539241747, 6.254524606821611, 3.123296525 ], [ 0.012996282924924002, -0.012989115858342002, 0 ], [ 6.222500210868182, 9.370088622551838, 9.369889575 ], [ 3.1186418671348872, 6.264517650993468, 3.123296525 ], [ 0.012996282924924002, -0.012989115858342002, 6.24659305 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.54389618, 0.1390718, 0 ], [ 0.1390718, -0.54374275, 0 ], [ 0, 0, -0.38220254 ] ]
-186.967561
-186.967561
[ [ 0.01280612, 0.0122542, 0 ], [ -0.01224714, -0.01281287, 0 ], [ -0.01626999, 0.01626101, 0 ], [ 0.01160674, 0.00276201, 0 ], [ -0.00275561, -0.01160826, 0 ], [ -0.01626999, 0.01626101, 0 ], [ 0.01300461, -0.00387067, 0 ], [ 0.00387785, -0.01300247, 0 ], [ 0.01135822, 0.01156064, -0.00328333 ], [ 0.00700248, 0.00293967, 0.00433261 ], [ 0.00280585, -0.00166323, 0.01206488 ], [ 0.00969588, 0.01550179, -0.0089005 ], [ 0.00700248, 0.00293967, -0.00433261 ], [ 0.01135822, 0.01156064, 0.00328333 ], [ 0.00969588, 0.01550179, 0.0089005 ], [ 0.00280585, -0.00166323, -0.01206488 ], [ 0.00166478, -0.00280493, 0.01206488 ], [ -0.01549644, -0.00970443, -0.0089005 ], [ -0.00293581, -0.00700411, -0.00433261 ], [ -0.01155437, -0.0113646, 0.00328333 ], [ -0.01155437, -0.0113646, -0.00328333 ], [ -0.00293581, -0.00700411, 0.00433261 ], [ -0.01549644, -0.00970443, 0.0089005 ], [ 0.00166478, -0.00280493, -0.01206488 ], [ -0.00200459, -0.00342156, 0.00355638 ], [ -0.01606542, -0.00504912, 0 ], [ -0.01214954, 0.00804567, -0.00661913 ], [ 0.00678705, -0.00338546, 0.00569192 ], [ -0.00626836, -0.00873184, 0 ], [ 0.01585804, 0.00003939, 0.0139888 ], [ 0.00106655, -0.00635689, 0 ], [ -0.01214954, 0.00804567, 0.00661913 ], [ 0.00091605, 0.0170266, 0 ], [ 0.01585804, 0.00003939, -0.0139888 ], [ 0.00678705, -0.00338546, -0.00569192 ], [ -0.00200459, -0.00342156, -0.00355638 ], [ -0.00805237, 0.0121451, 0.00661913 ], [ 0.00338921, -0.00678518, 0.00569192 ], [ 0.00635748, -0.00106304, 0 ], [ -0.00003064, -0.01585806, -0.0139888 ], [ 0.00342046, 0.00200648, 0.00355638 ], [ -0.01702609, -0.00092544, 0 ], [ 0.00338921, -0.00678518, -0.00569192 ], [ 0.00872838, 0.00627318, 0 ], [ 0.00342046, 0.00200648, -0.00355638 ], [ 0.00504026, 0.0160682, 0 ], [ -0.00805237, 0.0121451, -0.00661913 ], [ -0.00003064, -0.01585806, 0.0139888 ], [ 0.00615824, 0.00692285, 0 ], [ -0.00691946, -0.00616206, 0 ], [ -0.00576996, 0.00576677, 0 ], [ 0.00727211, -0.00900717, 0 ], [ 0.00901118, -0.00726714, 0 ], [ -0.00576996, 0.00576677, 0 ] ]
pbe
true
40
agm005266100-pbe-17
17
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.4917421, -0.00188662, 0 ], [ -0.00877733, 12.49173916, 0 ], [ 0, 0, 12.4895562 ] ]
agm005266100
[ [ 6.221650614545576, 12.477911830530008, 3.12238905 ], [ 0.008486833763502299, 6.261319790205202, 9.36716715 ], [ 6.169063000780986, 6.317305717167532, 0 ], [ 0.0656888796015145, 3.053643485850849, 3.12238905 ], [ 9.42935798442188, 12.422479215774981, 9.36716715 ], [ 6.169063000780986, 6.317305717167532, 6.2447781 ], [ 0.06221914940439549, 9.435276881369933, 3.12238905 ], [ 3.0477236464756468, 12.422428700907334, 9.36716715 ], [ 8.56235189641646, 2.2743655639369402, 0.835675830655314 ], [ 3.9622647847902757, 10.21164634647269, 5.4055236368067 ], [ 8.535841717512954, 10.230146783760084, 5.430803997302244 ], [ 3.941972542672683, 2.29923014279137, 0.8654333223618721 ], [ 3.9622647847902757, 10.21164634647269, 0.8392544631933001 ], [ 8.56235189641646, 2.2743655639369402, 5.409102269344687 ], [ 3.941972542672683, 2.29923014279137, 5.379344777638129 ], [ 8.535841717512954, 10.230146783760084, 0.813974102697756 ], [ 2.2575280952997736, 3.9483689540437616, 11.675582097302245 ], [ 10.185909453035409, 8.54661229249631, 7.110211422361872 ], [ 2.273505647584349, 8.521955396613537, 7.0840325631933005 ], [ 10.213322727500293, 3.9262473570855314, 11.653880369344687 ], [ 10.213322727500293, 3.9262473570855314, 7.080453930655314 ], [ 2.273505647584349, 8.521955396613537, 11.650301736806702 ], [ 10.185909453035409, 8.54661229249631, 11.62412287763813 ], [ 2.2575280952997736, 3.9483689540437616, 7.0587522026977565 ], [ 6.236481162972952, 1.4571679490986258, 11.793821225429893 ], [ 7.7023491107084645, 3.835486368952067, 3.12238905 ], [ 10.155623980971301, 12.4863941817023, 1.6539960491195462 ], [ 6.2353092219663155, 10.996094980427829, 7.0414394296844405 ], [ 4.748161219842554, 8.59004174570911, 3.12238905 ], [ 2.344376472484941, 12.486194197086403, 4.59431384758269 ], [ 7.703263181407541, 8.679748435375265, 3.12238905 ], [ 10.155623980971301, 12.4863941817023, 4.590782050880454 ], [ 4.757594109480338, 3.9393091131721887, 3.12238905 ], [ 2.344376472484941, 12.486194197086403, 1.65046425241731 ], [ 6.2353092219663155, 10.996094980427829, 11.69289487031556 ], [ 6.236481162972952, 1.4571679490986258, 6.940513074570109 ], [ 0.0021745471554742, 2.3273423428732958, 10.835560150880454 ], [ 1.490310992649581, 6.248478586511887, 0.79666132968444 ], [ 3.807466939643716, 4.781802596222155, 9.36716715 ], [ -0.0019343183083242003, 10.138588774018414, 7.895242352417311 ], [ 11.029237218225346, 6.252568520456199, 5.549043125429892 ], [ 8.546280646524123, 7.730086147301406, 9.36716715 ], [ 1.490310992649581, 6.248478586511887, 5.44811677031556 ], [ 3.895543518639629, 7.73695359259576, 9.36716715 ], [ 11.029237218225346, 6.252568520456199, 0.695734974570108 ], [ 8.651727764348157, 4.785388864638075, 9.36716715 ], [ 0.0021745471554742, 2.3273423428732958, 7.898774149119547 ], [ -0.0019343183083242003, 10.138588774018414, 10.839091947582691 ], [ 6.235021579086791, 3.1162825639812985, 9.36716715 ], [ 9.370122050791368, 6.2531129012565865, 3.12238905 ], [ 0.0132111739595955, -0.013203888405593, 0 ], [ 6.221089394737066, 9.36795387396169, 9.36716715 ], [ 3.1184440072862483, 6.263596528797776, 3.12238905 ], [ 0.0132111739595955, -0.013203888405593, 6.2447781 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.29667644, 0.09389294, 0 ], [ 0.09389294, -0.29657286, 0 ], [ 0, 0, -0.1530246 ] ]
-186.968677
-186.968677
[ [ 0.01101409, 0.01024971, 0 ], [ -0.01024363, -0.01101974, 0 ], [ -0.01498394, 0.01497567, 0 ], [ 0.01005067, 0.0035262, 0 ], [ -0.00352065, -0.01005261, 0 ], [ -0.01498394, 0.01497567, 0 ], [ 0.0117444, -0.00432841, 0 ], [ 0.00433489, -0.01174201, 0 ], [ 0.01471677, 0.01606397, -0.00565159 ], [ 0.00246255, 0.002188, 0.00946136 ], [ 0.00833089, -0.00260855, 0.00898142 ], [ 0.00792291, 0.01338177, -0.01326441 ], [ 0.00246255, 0.002188, -0.00946136 ], [ 0.01471677, 0.01606397, 0.00565159 ], [ 0.00792291, 0.01338177, 0.01326441 ], [ 0.00833089, -0.00260855, -0.00898142 ], [ 0.00261314, -0.00832945, 0.00898142 ], [ -0.0133774, -0.00793029, -0.01326441 ], [ -0.00218664, -0.00246376, -0.00946136 ], [ -0.01605585, -0.01472563, 0.00565159 ], [ -0.01605585, -0.01472563, -0.00565159 ], [ -0.00218664, -0.00246376, 0.00946136 ], [ -0.0133774, -0.00793029, 0.01326441 ], [ 0.00261314, -0.00832945, -0.00898142 ], [ -0.00559646, -0.00400397, -0.00352544 ], [ -0.01667195, 0.00044405, 0 ], [ -0.0065538, 0.00270192, -0.00109914 ], [ 0.00142308, 0.00146693, 0.00064701 ], [ -0.00665574, -0.00469048, 0 ], [ 0.01185558, -0.00216835, 0.01274387 ], [ 0.00431518, -0.00890275, 0 ], [ -0.0065538, 0.00270192, 0.00109914 ], [ 0.00596897, 0.01289134, 0 ], [ 0.01185558, -0.00216835, -0.01274387 ], [ 0.00142308, 0.00146693, -0.00064701 ], [ -0.00559646, -0.00400397, 0.00352544 ], [ -0.00270553, 0.00655231, 0.00109914 ], [ -0.00146614, -0.00142389, 0.00064701 ], [ 0.00890513, -0.00431026, 0 ], [ 0.00217489, -0.01185438, -0.01274387 ], [ 0.00400088, 0.00559867, -0.00352544 ], [ -0.01288805, -0.00597608, 0 ], [ -0.00146614, -0.00142389, -0.00064701 ], [ 0.00468681, 0.00665832, 0 ], [ 0.00400088, 0.00559867, 0.00352544 ], [ -0.00045325, 0.01667171, 0 ], [ -0.00270553, 0.00655231, -0.00109914 ], [ 0.00217489, -0.01185438, 0.01274387 ], [ 0.00522721, 0.00535205, 0 ], [ -0.00534916, -0.00523016, 0 ], [ -0.00545118, 0.00544817, 0 ], [ 0.00568609, -0.00959837, 0 ], [ 0.0096015, -0.00568079, 0 ], [ -0.00545118, 0.00544817, 0 ] ]
pbe
true
40
agm005266100-pbe-18
18
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48689853, -0.00077728, 0 ], [ -0.00766532, 12.4868962, 0 ], [ 0, 0, 12.48374735 ] ]
agm005266100
[ [ 6.222054451383127, 12.475156078251143, 3.1209368375 ], [ 0.0075112465409918, 6.257183853246396, 9.3628105125 ], [ 6.160341471121436, 6.3222908760657, 0 ], [ 0.0718090525269587, 3.0495298446088968, 3.1209368375 ], [ 9.429743440412356, 12.412627692565092, 9.3628105125 ], [ 6.160341471121436, 6.3222908760657, 6.241873675 ], [ 0.0691673480169643, 9.434219645375048, 3.1209368375 ], [ 3.045053153075363, 12.411747465315443, 9.3628105125 ], [ 8.55894395321128, 2.2744055592908663, 0.835381912318466 ], [ 3.964054906768989, 10.207935847823567, 5.403068594320691 ], [ 8.532634533763842, 10.227692058063091, 5.429626643270554 ], [ 3.942169933256605, 2.300964372240402, 0.8664014028962725 ], [ 3.964054906768989, 10.207935847823567, 0.8388050806793095 ], [ 8.55894395321128, 2.2744055592908663, 5.406491762681534 ], [ 3.942169933256605, 2.300964372240402, 5.375472272103727 ], [ 8.532634533763842, 10.227692058063091, 0.812247031729446 ], [ 2.256249490410894, 3.9478438718607696, 11.671500318270553 ], [ 10.180443772763208, 8.54268032584461, 7.1082750778962716 ], [ 2.273485571478031, 8.516433701198626, 7.080678755679309 ], [ 10.209549292901205, 3.925921659241643, 11.648365437681534 ], [ 10.209549292901205, 3.925921659241643, 7.077255587318467 ], [ 2.273485571478031, 8.516433701198626, 11.64494226932069 ], [ 10.180443772763208, 8.54268032584461, 11.617345947103727 ], [ 2.256249490410894, 3.9478438718607696, 7.054120706729447 ], [ 6.235360294235178, 1.4576079057316118, 11.789436027210632 ], [ 7.699784857689482, 3.83409204499884, 3.1209368375 ], [ 10.151751826755618, 12.483891165173585, 1.652079899328081 ], [ 6.235536951358203, 10.992646796136306, 7.040629271293354 ], [ 4.748256740393113, 8.586267329494824, 3.1209368375 ], [ 2.3471570568213425, 12.48293000132505, 4.592971014209968 ], [ 7.70124751998395, 8.678052871240084, 3.1209368375 ], [ 10.151751826755618, 12.483891165173585, 4.589793775671919 ], [ 4.756554014352918, 3.941363371376208, 3.1209368375 ], [ 2.3471570568213425, 12.48293000132505, 1.6489026607900326 ], [ 6.235536951358203, 10.992646796136306, 11.684991753706646 ], [ 6.235360294235178, 1.4576079057316118, 6.9361849977893675 ], [ 0.0009438660102584998, 2.3274822577428655, 10.831667450671919 ], [ 1.490027740508478, 6.244519139130606, 0.7987555962933539 ], [ 3.8054298307993175, 4.78008557315167, 9.3628105125 ], [ -0.0024001515741150993, 10.132076369560208, 7.890776335790032 ], [ 11.025065083875113, 6.249955527476059, 5.547562352210632 ], [ 8.540494254678912, 7.72739148959612, 9.3628105125 ], [ 1.490027740508478, 6.244519139130606, 5.443118078706646 ], [ 3.8955864257607926, 7.733126533991333, 9.3628105125 ], [ 11.025065083875113, 6.249955527476059, 0.694311322789367 ], [ 8.649389113788462, 4.784220267547699, 9.3628105125 ], [ 0.0009438660102584998, 2.3274822577428655, 7.893953574328082 ], [ -0.0024001515741150993, 10.132076369560208, 10.834844689209968 ], [ 6.233546913111449, 3.1158860014728, 9.3628105125 ], [ 9.366786239938376, 6.250854166682828, 3.1209368375 ], [ 0.013554977483949498, -0.013547502328247599, 0 ], [ 6.218831973727287, 9.364537693709881, 9.3628105125 ], [ 3.1181273805944847, 6.262122213997373, 3.1209368375 ], [ 0.013554977483949498, -0.013547502328247599, 6.241873675 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.10675853, 0.02274594, 0 ], [ 0.02274594, 0.10678362, 0 ], [ 0, 0, 0.22455575 ] ]
-186.96932
-186.96932
[ [ 0.00851774, 0.00735939, 0 ], [ -0.00735469, -0.0085218, 0 ], [ -0.01360253, 0.01359503, 0 ], [ 0.00658359, 0.00451032, 0 ], [ -0.00450669, -0.00658607, 0 ], [ -0.01360253, 0.01359503, 0 ], [ 0.00874885, -0.00490797, 0 ], [ 0.0049128, -0.00874614, 0 ], [ 0.01801596, 0.02203052, -0.00853295 ], [ -0.00282437, -0.00020062, 0.01651318 ], [ 0.01409261, -0.00462247, 0.00379256 ], [ 0.00580629, 0.00962163, -0.01856865 ], [ -0.00282437, -0.00020062, -0.01651318 ], [ 0.01801596, 0.02203052, 0.00853295 ], [ 0.00580629, 0.00962163, 0.01856865 ], [ 0.01409261, -0.00462247, -0.00379256 ], [ 0.00463025, -0.01409006, 0.00379256 ], [ -0.00961842, -0.0058116, -0.01856865 ], [ 0.00019906, 0.00282448, -0.01651318 ], [ -0.02202058, -0.01802811, 0.00853295 ], [ -0.02202058, -0.01802811, -0.00853295 ], [ 0.00019906, 0.00282448, 0.01651318 ], [ -0.00961842, -0.0058116, 0.01856865 ], [ 0.00463025, -0.01409006, -0.00379256 ], [ -0.01238875, -0.00618252, -0.01274993 ], [ -0.01969314, 0.00851384, 0 ], [ -0.00019086, -0.00713522, 0.00902785 ], [ -0.00814546, 0.00676311, -0.00874559 ], [ -0.00751884, 0.00207668, 0 ], [ 0.00908205, -0.00669787, 0.00855938 ], [ 0.00639886, -0.01158553, 0 ], [ -0.00019086, -0.00713522, -0.00902785 ], [ 0.01293983, 0.00641841, 0 ], [ 0.00908205, -0.00669787, -0.00855938 ], [ -0.00814546, 0.00676311, 0.00874559 ], [ -0.01238875, -0.00618252, 0.01274993 ], [ 0.00713511, 0.0001948, -0.00902785 ], [ -0.0067676, 0.00814173, -0.00874559 ], [ 0.01158906, -0.00639247, 0 ], [ 0.00670288, -0.00907835, -0.00855938 ], [ 0.00617569, 0.01239216, -0.01274993 ], [ -0.00641127, -0.01294337, 0 ], [ -0.0067676, 0.00814173, 0.00874559 ], [ -0.00208083, 0.0075177, 0 ], [ 0.00617569, 0.01239216, 0.01274993 ], [ -0.00852471, 0.01968844, 0 ], [ 0.00713511, 0.0001948, 0.00902785 ], [ 0.00670288, -0.00907835, 0.00855938 ], [ 0.00263595, 0.00365699, 0 ], [ -0.00365553, -0.00263796, 0 ], [ -0.00371191, 0.00370986, 0 ], [ 0.00140551, -0.01087396, 0 ], [ 0.01087474, -0.00139951, 0 ], [ -0.00371191, 0.00370986, 0 ] ]
pbe
true
40
agm005266100-pbe-19
19
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.4817321, 0.00032714, 0 ], [ -0.00655806, 12.48173038, 0 ], [ 0, 0, 12.48276987 ] ]
agm005266100
[ [ 6.229781040955462, 12.479184796551932, 3.1206924675 ], [ -0.0005723741291839999, 6.245393632784329, 9.3620774025 ], [ 6.226121895452809, 6.252487561872546, 0 ], [ 0.0099315647243456, 3.1040130569139452, 3.1206924675 ], [ 9.371166933453752, 12.470413714418429, 9.3620774025 ], [ 6.226121895452809, 6.252487561872546, 6.241384935 ], [ 0.006592717381804, 9.37700572051749, 3.1206924675 ], [ 3.09817338173791, 12.470292239525662, 9.3620774025 ], [ 8.542531993292382, 2.2875143746057236, 0.8309729971379521 ], [ 3.9583168514505225, 10.203558498574646, 5.400264444579328 ], [ 8.525918692304502, 10.20538858468818, 5.415208941495391 ], [ 3.9481879468545436, 2.2913274516959063, 0.8435785974634729 ], [ 3.9583168514505225, 10.203558498574646, 0.8411204904206724 ], [ 8.542531993292382, 2.2875143746057236, 5.410411937862048 ], [ 3.9481879468545436, 2.2913274516959063, 5.397806337536528 ], [ 8.525918692304502, 10.20538858468818, 0.8261759935046097 ], [ 2.2744900924519014, 3.950510607408014, 11.65659387649539 ], [ 10.186024844590566, 8.532606227308031, 7.084963532463473 ], [ 2.2738005879198235, 8.518112762318957, 7.082505425420672 ], [ 10.192372263061497, 3.9382649837788213, 11.651796872862048 ], [ 10.192372263061497, 3.9382649837788213, 7.072357932137952 ], [ 2.2738005879198235, 8.518112762318957, 11.641649379579327 ], [ 10.186024844590566, 8.532606227308031, 11.639191272536527 ], [ 2.2744900924519014, 3.950510607408014, 7.06756092850461 ], [ 6.238451084614547, 1.4573594910516183, 11.769277338044265 ], [ 7.687426909276725, 3.8405979390853617, 3.1206924675 ], [ 10.128362645010238, 12.481986275488918, 1.6500419256170773 ], [ 6.2354207489720315, 10.981437814533036, 7.031167412948625 ], [ 4.73898850394748, 8.572068743135462, 3.1206924675 ], [ 2.3412838842886856, 12.481454659411925, 4.596020927391705 ], [ 7.691742752339657, 8.644006077308607, 3.1206924675 ], [ 10.128362645010238, 12.481986275488918, 4.591343009382923 ], [ 4.746859331627977, 3.91474772278458, 3.1206924675 ], [ 2.3412838842886856, 12.481454659411925, 1.6453640076082947 ], [ 6.2354207489720315, 10.981437814533036, 11.692987392051375 ], [ 6.238451084614547, 1.4573594910516183, 6.954877466955735 ], [ -0.0012233086571633999, 2.3468110769663513, 10.832727944382922 ], [ 1.4971774911782783, 6.240580116043261, 0.7897824779486247 ], [ 3.8354122125287216, 4.785547713544348, 9.3620774025 ], [ -0.0049872178226036, 10.133888945285271, 7.886748942608294 ], [ 11.0212560383344, 6.2428034734645586, 5.527892403044265 ], [ 8.563045385136894, 7.733039449552353, 9.3620774025 ], [ 1.4971774911782783, 6.240580116043261, 5.451602457051376 ], [ 3.905720731105797, 7.738341194579982, 9.3620774025 ], [ 11.0212560383344, 6.2428034734645586, 0.7134925319557353 ], [ 8.638817239785293, 4.792513222295291, 9.3620774025 ], [ -0.0012233086571633999, 2.3468110769663513, 7.891426860617078 ], [ -0.0049872178226036, 10.133888945285271, 10.837405862391707 ], [ 6.242956085811608, 3.119865956695084, 9.3620774025 ], [ 9.358752310496758, 6.237381397555329, 3.1206924675 ], [ 12.481058231862967, 0.0010006365188304, 0 ], [ 6.236845381304055, 9.360386826349679, 9.3620774025 ], [ 3.1182290187754225, 6.2400496915664645, 3.1206924675 ], [ 12.481058231862967, 0.0010006365188304, 6.241384935 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.48063915, -0.00898653, 0 ], [ -0.00898653, 0.48062924, 0 ], [ 0, 0, 0.53954447 ] ]
-186.941195
-186.941195
[ [ -0.01830708, -0.01444822, 0 ], [ 0.01443812, 0.01831505, 0 ], [ -0.0391248, 0.03910322, 0 ], [ 0.038206, -0.0497632, 0 ], [ 0.04978426, -0.03817854, 0 ], [ -0.0391248, 0.03910322, 0 ], [ 0.03822734, 0.04844115, 0 ], [ -0.04842006, -0.03825405, 0 ], [ 0.03326394, -0.02609191, 0.01431502 ], [ 0.00297618, 0.00148113, 0.00009395 ], [ 0.00836743, 0.03734231, 0.02285657 ], [ -0.02113217, 0.00941421, 0.04367997 ], [ 0.00297618, 0.00148113, -0.00009395 ], [ 0.03326394, -0.02609191, -0.01431502 ], [ -0.02113217, 0.00941421, -0.04367997 ], [ 0.00836743, 0.03734231, -0.02285657 ], [ -0.03733769, -0.00838803, 0.02285657 ], [ -0.00942587, 0.02112697, 0.04367997 ], [ -0.00147948, -0.00297699, -0.00009395 ], [ 0.02611026, -0.03324955, -0.01431502 ], [ 0.02611026, -0.03324955, 0.01431502 ], [ -0.00147948, -0.00297699, 0.00009395 ], [ -0.00942587, 0.02112697, -0.04367997 ], [ -0.03733769, -0.00838803, -0.02285657 ], [ -0.00646663, -0.04424125, 0.05545276 ], [ -0.04033153, -0.04610681, 0 ], [ 0.031492, -0.00231627, 0.02289094 ], [ -0.00434117, -0.01014541, 0.01855947 ], [ -0.01436768, -0.00783773, 0 ], [ -0.01174098, -0.00536134, -0.0177775 ], [ -0.03343502, 0.06226431, 0 ], [ 0.031492, -0.00231627, -0.02289094 ], [ -0.00866249, 0.03531546, 0 ], [ -0.01174098, -0.00536134, 0.0177775 ], [ -0.00434117, -0.01014541, -0.01855947 ], [ -0.00646663, -0.04424125, -0.05545276 ], [ 0.00233365, -0.03149072, -0.02289094 ], [ 0.01014301, 0.00434676, 0.01855947 ], [ -0.06228274, 0.03340067, 0 ], [ 0.00535487, 0.01174393, 0.0177775 ], [ 0.04423768, 0.00649103, 0.05545276 ], [ -0.03532023, 0.00864301, 0 ], [ 0.01014301, 0.00434676, -0.01855947 ], [ 0.0078298, 0.014372, 0 ], [ 0.04423768, 0.00649103, -0.05545276 ], [ 0.04608455, 0.04035696, 0 ], [ 0.00233365, -0.03149072, 0.02289094 ], [ 0.00535487, 0.01174393, -0.0177775 ], [ -0.00512252, -0.00024276, 0 ], [ 0.00023994, 0.00512266, 0 ], [ 0.0020438, -0.00204267, 0 ], [ -0.00321532, -0.00410838, 0 ], [ 0.00410661, 0.00321759, 0 ], [ 0.0020438, -0.00204267, 0 ] ]
pbe
true
40
agm005266100-pbe-2
2
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48695868, 0.00002581, 0 ], [ -0.00686227, 12.48695679, 0 ], [ 0, 0, 12.48549002 ] ]
agm005266100
[ [ 6.22404338676593, 12.476635963037875, 3.121372505 ], [ 0.0068956594744228, 6.25605777662957, 9.364117515 ], [ 6.157392708802876, 6.326101214153697, 0 ], [ 0.0745826548362585, 3.0487422290322295, 3.121372505 ], [ 9.431395785158788, 12.41071820352624, 9.364117515 ], [ 6.157392708802876, 6.326101214153697, 6.24274501 ], [ 0.0725811450009514, 9.434926688997708, 3.121372505 ], [ 3.0452111904670365, 12.409196953787449, 9.364117515 ], [ 8.560134790578774, 2.276384799176422, 0.8350074732202646 ], [ 3.9654509352992253, 10.208189910097895, 5.40486262784773 ], [ 8.53390436500708, 10.22828437317265, 5.431116866551986 ], [ 3.943257173626792, 2.3026634221033815, 0.8658844646044251 ], [ 3.9654509352992253, 10.208189910097895, 0.83788238215227 ], [ 8.560134790578774, 2.276384799176422, 5.407737536779735 ], [ 3.943257173626792, 2.3026634221033815, 5.376860545395575 ], [ 8.53390436500708, 10.22828437317265, 0.8116281434480141 ], [ 2.256521077989816, 3.9474373906359688, 11.673861876551987 ], [ 10.179608524468222, 8.54245582811761, 7.108629474604426 ], [ 2.274095479008211, 8.515901208209497, 7.0806273921522696 ], [ 10.208433914255288, 3.9255934110948205, 11.650482546779735 ], [ 10.208433914255288, 3.9255934110948205, 7.077752483220265 ], [ 2.274095479008211, 8.515901208209497, 11.647607637847731 ], [ 10.179608524468222, 8.54245582811761, 11.619605555395575 ], [ 2.256521077989816, 3.9474373906359688, 7.054373153448014 ], [ 6.2351520650336, 1.4578017858053716, 11.790702590417949 ], [ 7.698885133530048, 3.8349121892200673, 3.121372505 ], [ 10.15220652732624, 12.484696046736124, 1.6524429926412816 ], [ 6.236389095901373, 10.993614821793784, 7.0419843011207695 ], [ 4.748802363942816, 8.586422540915917, 3.121372505 ], [ 2.3494849474735777, 12.483234803339343, 4.594433341151436 ], [ 7.70231134970048, 8.678240868636701, 3.121372505 ], [ 10.15220652732624, 12.484696046736124, 4.590302017358718 ], [ 4.757796063725373, 3.9432519379589928, 3.121372505 ], [ 2.3494849474735777, 12.483234803339343, 1.6483116688485637 ], [ 6.236389095901373, 10.993614821793784, 11.68625072887923 ], [ 6.2351520650336, 1.4578017858053716, 6.937532439582052 ], [ 0.0010024378536531, 2.3278907889878755, 10.83304702735872 ], [ 1.4899233857763678, 6.2445301363312, 0.799239291120769 ], [ 3.8061056223193606, 4.779885317084644, 9.364117515 ], [ -0.0018404711517749001, 10.130611984994266, 7.891056678848564 ], [ 11.025734291963134, 6.251027330409825, 5.547957580417948 ], [ 8.539469575133605, 7.727012077664154, 9.364117515 ], [ 1.4899233857763678, 6.2445301363312, 5.443505718879231 ], [ 3.8962947158354893, 7.73344450143913, 9.364117515 ], [ 11.025734291963134, 6.251027330409825, 0.6947874295820518 ], [ 8.649431676597699, 4.785983218949068, 9.364117515 ], [ 0.0010024378536531, 2.3278907889878755, 7.895188002641281 ], [ -0.0018404711517749001, 10.130611984994266, 10.837178351151437 ], [ 6.234186133240158, 3.116622944460463, 9.364117515 ], [ 9.366912852269149, 6.251078219960221, 3.121372505 ], [ 0.013454845657474002, -0.013447425710981602, 0 ], [ 6.219300712468718, 9.364188671355667, 9.364117515 ], [ 3.119339862559361, 6.262517344323079, 3.121372505 ], [ 0.013454845657474002, -0.013447425710981602, 6.24274501 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.10279777, -0.03012073, 0 ], [ -0.03012073, 0.10276454, 0 ], [ 0, 0, 0.08265033 ] ]
-186.970172
-186.970172
[ [ 0.00743216, 0.00601757, 0 ], [ -0.00601347, -0.00743547, 0 ], [ -0.01184265, 0.01183612, 0 ], [ 0.00602358, 0.00401855, 0 ], [ -0.00401523, -0.00602579, 0 ], [ -0.01184265, 0.01183612, 0 ], [ 0.00817307, -0.00407402, 0 ], [ 0.00407853, -0.00817082, 0 ], [ 0.00230701, 0.01057951, -0.00112239 ], [ -0.00318275, -0.00143162, 0.01106141 ], [ 0.00816517, -0.00361218, -0.0040634 ], [ 0.00605049, 0.00367724, -0.01152035 ], [ -0.00318275, -0.00143162, -0.01106141 ], [ 0.00230701, 0.01057951, 0.00112239 ], [ 0.00605049, 0.00367724, 0.01152035 ], [ 0.00816517, -0.00361218, 0.0040634 ], [ 0.00361668, -0.00816318, -0.0040634 ], [ -0.0036739, -0.00605252, -0.01152035 ], [ 0.00142986, 0.00318354, -0.01106141 ], [ -0.01057823, -0.00231285, 0.00112239 ], [ -0.01057823, -0.00231285, -0.00112239 ], [ 0.00142986, 0.00318354, 0.01106141 ], [ -0.0036739, -0.00605252, 0.01152035 ], [ 0.00361668, -0.00816318, 0.0040634 ], [ -0.00508894, -0.00013187, -0.01179863 ], [ -0.00939658, 0.00846171, 0 ], [ 0.0028434, -0.00652948, 0.00860787 ], [ -0.00597388, 0.00379645, -0.00634476 ], [ -0.00559777, 0.00930287, 0 ], [ 0.00632345, -0.00326024, 0.0047756 ], [ 0.00710481, -0.0064015, 0 ], [ 0.0028434, -0.00652948, -0.00860787 ], [ 0.00815286, -0.00139018, 0 ], [ 0.00632345, -0.00326024, -0.0047756 ], [ -0.00597388, 0.00379645, 0.00634476 ], [ -0.00508894, -0.00013187, 0.01179863 ], [ 0.00653105, -0.00283979, -0.00860787 ], [ -0.00379974, 0.00597178, -0.00634476 ], [ 0.00640542, -0.00710128, 0 ], [ 0.00326373, -0.00632165, -0.0047756 ], [ 0.00012907, 0.00508902, -0.01179863 ], [ 0.00139468, -0.00815209, 0 ], [ -0.00379974, 0.00597178, 0.00634476 ], [ -0.00930596, 0.00559264, 0 ], [ 0.00012907, 0.00508902, 0.01179863 ], [ -0.00846689, 0.00939192, 0 ], [ 0.00653105, -0.00283979, 0.00860787 ], [ 0.00326373, -0.00632165, 0.0047756 ], [ 0.00233655, 0.00160271, 0 ], [ -0.00160142, -0.00233743, 0 ], [ -0.00182386, 0.00182286, 0 ], [ -0.00091638, -0.00482069, 0 ], [ 0.00482018, 0.00091904, 0 ], [ -0.00182386, 0.00182286, 0 ] ]
pbe
true
40
agm005266100-pbe-20
20
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48699733, 0.00054187, 0 ], [ -0.00634623, 12.48699573, 0 ], [ 0, 0, 12.48660985 ] ]
agm005266100
[ [ 6.225321553797482, 12.47758698151837, 3.1216524625 ], [ 0.006500040836270701, 6.255334083927792, 9.3649573875 ], [ 6.1554978710960055, 6.328549699012244, 0 ], [ 0.0763649236381789, 3.04823625003213, 3.1216524625 ], [ 9.432457438514248, 12.409491214414034, 9.3649573875 ], [ 6.1554978710960055, 6.328549699012244, 6.243304925 ], [ 0.0747748289711079, 9.435381089414046, 3.1216524625 ], [ 3.0453126942262023, 12.407558020519565, 9.3649573875 ], [ 8.56089997917218, 2.277656801370372, 0.8347669537037545 ], [ 3.966348127737675, 10.208353163683958, 5.406015551240447 ], [ 8.534720363518181, 10.228665085564039, 5.4320746065330034 ], [ 3.943955958487392, 2.3037550628329684, 0.8655521908245356 ], [ 3.966348127737675, 10.208353163683958, 0.837289373759553 ], [ 8.56089997917218, 2.277656801370372, 5.408537971296246 ], [ 3.943955958487392, 2.3037550628329684, 5.377752734175465 ], [ 8.534720363518181, 10.228665085564039, 0.8112303184669971 ], [ 2.2566955091924994, 3.947176179738727, 11.675379531533004 ], [ 10.179071959911742, 8.542311439763353, 7.108857115824536 ], [ 2.2744874142746165, 8.515558925302214, 7.080594298759554 ], [ 10.207717024363252, 3.9253825175507084, 11.651842896296246 ], [ 10.207717024363252, 3.9253825175507084, 7.078071878703755 ], [ 2.2744874142746165, 8.515558925302214, 11.649320476240447 ], [ 10.179071959911742, 8.542311439763353, 11.621057659175465 ], [ 2.2566955091924994, 3.947176179738727, 7.054535243466997 ], [ 6.235018279006695, 1.4579263099898023, 11.791516365952967 ], [ 7.698306893872878, 3.8354391762092095, 3.1216524625 ], [ 10.152498778617659, 12.485213260797043, 1.6526763597795167 ], [ 6.236936747951144, 10.994236876272572, 7.04285501888111 ], [ 4.749153004503879, 8.586522398034633, 3.1216524625 ], [ 2.3509809585752803, 12.483430719743145, 4.595373102365188 ], [ 7.70299501973964, 8.678361696011777, 3.1216524625 ], [ 10.152498778617659, 12.485213260797043, 4.590628565220484 ], [ 4.758594349352548, 3.9444654350298, 3.1216524625 ], [ 2.3509809585752803, 12.483430719743145, 1.647931822634812 ], [ 6.236936747951144, 10.994236876272572, 11.68705975611889 ], [ 6.235018279006695, 1.4579263099898023, 6.938398409047034 ], [ 0.0010400792798559, 2.328153249494594, 10.833933490220483 ], [ 1.4898563274869348, 6.244537139792429, 0.79955009388111 ], [ 3.806539864934503, 4.779756578179185, 9.3649573875 ], [ -0.0014808672238002993, 10.129670866442648, 7.891236747634813 ], [ 11.026164383922698, 6.2517160452250184, 5.548211440952967 ], [ 8.538811209750858, 7.726768121175543, 9.3649573875 ], [ 1.4898563274869348, 6.244537139792429, 5.44375483111889 ], [ 3.8967497452891013, 7.733648804780583, 9.3649573875 ], [ 11.026164383922698, 6.2517160452250184, 0.6950934840470335 ], [ 8.649459061495032, 4.787116164960473, 9.3649573875 ], [ 0.0010400792798559, 2.328153249494594, 7.895981284779517 ], [ -0.0014808672238002993, 10.129670866442648, 10.838678027365189 ], [ 6.23459697932585, 3.11709655188679, 9.3649573875 ], [ 9.366994162179648, 6.251222110369942, 3.1216524625 ], [ 0.0133904905610436, -0.013383106111686601, 0 ], [ 6.2196018348088975, 9.36396439383467, 9.3649573875 ], [ 3.120118999455554, 6.262771344136368, 3.1216524625 ], [ 0.0133904905610436, -0.013383106111686601, 6.243304925 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.09939004, -0.06408077, 0 ], [ -0.06408077, 0.09931935, 0 ], [ 0, 0, -0.00832998 ] ]
-186.970458
-186.970458
[ [ 0.00652934, 0.00500267, 0 ], [ -0.00499907, -0.0065321, 0 ], [ -0.01085908, 0.0108531, 0 ], [ 0.00576507, 0.00408267, 0 ], [ -0.00407949, -0.00576732, 0 ], [ -0.01085908, 0.0108531, 0 ], [ 0.00795018, -0.00389175, 0 ], [ 0.00389614, -0.00794803, 0 ], [ -0.00775585, 0.00300786, 0.00353008 ], [ -0.00285943, -0.0028734, 0.0073002 ], [ 0.00345893, -0.002941, -0.00854367 ], [ 0.00588072, 0.00010512, -0.0062606 ], [ -0.00285943, -0.0028734, -0.0073002 ], [ -0.00775585, 0.00300786, -0.00353008 ], [ 0.00588072, 0.00010512, 0.0062606 ], [ 0.00345893, -0.002941, 0.00854367 ], [ 0.00294291, -0.0034573, -0.00854367 ], [ -0.00010188, -0.00588077, -0.0062606 ], [ 0.00287182, 0.00286101, -0.0073002 ], [ -0.00301214, 0.00775419, -0.00353008 ], [ -0.00301214, 0.00775419, 0.00353008 ], [ 0.00287182, 0.00286101, 0.0073002 ], [ -0.00010188, -0.00588077, 0.0062606 ], [ 0.00294291, -0.0034573, 0.00854367 ], [ 0.00001402, 0.00359027, -0.01112687 ], [ -0.0025282, 0.00850368, 0 ], [ 0.0044761, -0.00572445, 0.00809807 ], [ -0.00433632, 0.00118681, -0.00491616 ], [ -0.00436714, 0.01399388, 0 ], [ 0.00488636, -0.00077791, 0.00157979 ], [ 0.00655627, -0.00300231, 0 ], [ 0.0044761, -0.00572445, -0.00809807 ], [ 0.00412125, -0.0064142, 0 ], [ 0.00488636, -0.00077791, -0.00157979 ], [ -0.00433632, 0.00118681, 0.00491616 ], [ 0.00001402, 0.00359027, 0.01112687 ], [ 0.00572692, -0.00447294, -0.00809807 ], [ -0.0011892, 0.00433566, -0.00491616 ], [ 0.00300593, -0.00655461, 0 ], [ 0.0007806, -0.00488593, -0.00157979 ], [ -0.00359026, -0.000016, -0.01112687 ], [ 0.00641647, -0.00411771, 0 ], [ -0.0011892, 0.00433566, 0.00491616 ], [ -0.01399629, 0.00435942, 0 ], [ -0.00359026, -0.000016, 0.01112687 ], [ -0.00850507, 0.00252351, 0 ], [ 0.00572692, -0.00447294, 0.00809807 ], [ 0.0007806, -0.00488593, 0.00157979 ], [ 0.00253153, 0.0003025, 0 ], [ -0.0003011, -0.00253169, 0 ], [ -0.00096082, 0.00096029, 0 ], [ -0.00221175, -0.00147038, 0 ], [ 0.00146916, 0.00221256, 0 ], [ -0.00096082, 0.00096029, 0 ] ]
pbe
true
40
agm005266100-pbe-21
21
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48707464, 0.00157399, 0 ], [ -0.00531415, 12.48707361, 0 ], [ 0, 0, 12.48884951 ] ]
agm005266100
[ [ 6.227877819278494, 12.47948909021279, 3.1222123775 ], [ 0.005708731793842899, 6.253886772056997, 9.3666371325 ], [ 6.151708574425877, 6.33344629512753, 0 ], [ 0.0799294884162277, 3.04722444317813, 3.1222123775 ], [ 9.434580601651211, 12.407037208992499, 9.3666371325 ], [ 6.151708574425877, 6.33344629512753, 6.244424755 ], [ 0.0791624599599, 9.43629022055095, 3.1222123775 ], [ 3.045515374028455, 12.404279890815426, 9.3666371325 ], [ 8.562430726128603, 2.280200608166137, 0.8342856200608044 ], [ 3.968142266487925, 10.20867990989623, 5.40832150778151 ], [ 8.536352248353877, 10.229426476354293, 5.433990089956404 ], [ 3.94535364585551, 2.3059387580256345, 0.8648876724576328 ], [ 3.968142266487925, 10.20867990989623, 0.8361032472184898 ], [ 8.562430726128603, 2.280200608166137, 5.410139134939195 ], [ 3.94535364585551, 2.3059387580256345, 5.379537082542367 ], [ 8.536352248353877, 10.229426476354293, 0.8104346650435966 ], [ 2.257044407333315, 3.946653876988174, 11.678414844956402 ], [ 10.177998425284207, 8.542022548339155, 7.109312427457632 ], [ 2.275271047454401, 8.514874608662469, 7.0805280022184895 ], [ 10.206283450548193, 3.9249603676587004, 11.654563889939196 ], [ 10.206283450548193, 3.9249603676587004, 7.078710375060805 ], [ 2.275271047454401, 8.514874608662469, 11.652746262781509 ], [ 10.177998425284207, 8.542022548339155, 11.623961837542367 ], [ 2.257044407333315, 3.946653876988174, 7.054859420043597 ], [ 6.234750798649254, 1.4581754277512982, 11.793144035645502 ], [ 7.6971505802155775, 3.836493090187813, 3.1222123775 ], [ 10.153083174217567, 12.486247626737939, 1.6531431398794305 ], [ 6.238031890457717, 10.995481009761482, 7.044596583070259 ], [ 4.749854258595695, 8.586721855515759, 3.1222123775 ], [ 2.353972890686858, 12.48382267001614, 4.597252658959796 ], [ 7.7043620661612255, 8.678603296307436, 3.1222123775 ], [ 10.153083174217567, 12.486247626737939, 4.591281615120569 ], [ 4.760190935275098, 3.946892601946882, 3.1222123775 ], [ 2.353972890686858, 12.48382267001614, 1.6471720960402043 ], [ 6.238031890457717, 10.995481009761482, 11.68867768192974 ], [ 6.234750798649254, 1.4581754277512982, 6.940130229354496 ], [ 0.0011154242516981, 2.3286782856610677, 10.83570637012057 ], [ 1.4897221874807807, 6.2445513132936705, 0.800171828070259 ], [ 3.807408407503815, 4.779499400226901, 9.3666371325 ], [ -0.0007617768816261003, 10.12778872125336, 7.8915968510402035 ], [ 11.027024507329699, 6.253093388114687, 5.5487192806455035 ], [ 8.537494313057763, 7.726280197247342, 9.3666371325 ], [ 1.4897221874807807, 6.2445513132936705, 5.444252926929741 ], [ 3.897660064059267, 7.734057442442142, 9.3666371325 ], [ 11.027024507329699, 6.253093388114687, 0.6957054743544963 ], [ 8.649513898306774, 4.789381897526853, 9.3666371325 ], [ 0.0011154242516981, 2.3286782856610677, 7.89756789487943 ], [ -0.0007617768816261003, 10.12778872125336, 10.841677413959795 ], [ 6.235418482803865, 3.1180437108730024, 9.3666371325 ], [ 9.367156845264203, 6.251510084907571, 3.1222123775 ], [ 0.013261670091688198, -0.013254356686599598, 0 ], [ 6.2202040806979175, 9.363515927990003, 9.3666371325 ], [ 3.121677186549371, 6.2632793474895125, 3.1222123775 ], [ 0.013261670091688198, -0.013254356686599598, 6.244424755 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.10163651, -0.1314721, 0 ], [ -0.1314721, 0.10149146, 0 ], [ 0, 0, -0.18085728 ] ]
-186.970459
-186.970459
[ [ 0.00499969, 0.00314916, 0 ], [ -0.0031464, -0.00500143, 0 ], [ -0.00834507, 0.00834047, 0 ], [ 0.00477306, 0.0035854, 0 ], [ -0.00358277, -0.00477504, 0 ], [ -0.00834507, 0.00834047, 0 ], [ 0.0068783, -0.00302092, 0 ], [ 0.00302471, -0.00687663, 0 ], [ -0.02823392, -0.01227715, 0.01312407 ], [ -0.00222221, -0.00564903, -0.00037103 ], [ -0.00608814, -0.00172858, -0.01791321 ], [ 0.00585506, -0.00733999, 0.00410215 ], [ -0.00222221, -0.00564903, 0.00037103 ], [ -0.02823392, -0.01227715, -0.01312407 ], [ 0.00585506, -0.00733999, -0.00410215 ], [ -0.00608814, -0.00172858, 0.01791321 ], [ 0.00172522, 0.00608909, -0.01791321 ], [ 0.00734322, -0.00585101, 0.00410215 ], [ 0.00564781, 0.00222532, 0.00037103 ], [ 0.01226158, 0.02824069, -0.01312407 ], [ 0.01226158, 0.02824069, 0.01312407 ], [ 0.00564781, 0.00222532, -0.00037103 ], [ 0.00734322, -0.00585101, -0.00410215 ], [ 0.00172522, 0.00608909, 0.01791321 ], [ 0.009713, 0.01087457, -0.00963396 ], [ 0.01060305, 0.00856691, 0 ], [ 0.00762974, -0.00461528, 0.00732563 ], [ -0.00151801, -0.00425703, -0.0024059 ], [ -0.00194132, 0.02363992, 0 ], [ 0.00240302, 0.00366032, -0.00464457 ], [ 0.00525575, 0.00403316, 0 ], [ 0.00762974, -0.00461528, -0.00732563 ], [ -0.00359602, -0.01643023, 0 ], [ 0.00240302, 0.00366032, 0.00464457 ], [ -0.00151801, -0.00425703, 0.0024059 ], [ 0.009713, 0.01087457, 0.00963396 ], [ 0.00461949, -0.00762719, -0.00732563 ], [ 0.00425619, 0.00152036, -0.0024059 ], [ -0.00403026, -0.00525797, 0 ], [ -0.00365899, -0.00240504, 0.00464457 ], [ -0.01086921, -0.009719, -0.00963396 ], [ 0.01642824, 0.00360508, 0 ], [ 0.00425619, 0.00152036, 0.0024059 ], [ -0.02364099, 0.00192828, 0 ], [ -0.01086921, -0.009719, 0.00963396 ], [ -0.00856106, -0.01060778, 0 ], [ 0.00461949, -0.00762719, 0.00732563 ], [ -0.00365899, -0.00240504, -0.00464457 ], [ 0.00261353, -0.00210446, 0 ], [ 0.0021059, -0.00261237, 0 ], [ 0.00110335, -0.00110274, 0 ], [ -0.00477036, 0.00665471, 0 ], [ -0.00665734, 0.00476669, 0 ], [ 0.00110335, -0.00110274, 0 ] ]
pbe
true
40
agm005266100-pbe-22
22
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48703533, 0.00104912, 0 ], [ -0.00583899, 12.48703401, 0 ], [ 0, 0, 12.48771058 ] ]
agm005266100
[ [ 6.226577929891878, 12.478521894316627, 3.121927645 ], [ 0.0061110559045545, 6.254622733239496, 9.365782935 ], [ 6.153635646644709, 6.330956131239743, 0 ], [ 0.07811678300476439, 3.0477390508529925, 3.121927645 ], [ 9.433500843957459, 12.40828516227281, 9.365782935 ], [ 6.153635646644709, 6.330956131239743, 6.24385529 ], [ 0.07693131509570429, 9.435827965229306, 3.121927645 ], [ 3.045412248115029, 12.405946826556766, 9.365782935 ], [ 8.5616523393928, 2.278907091169588, 0.8345303460426153 ], [ 3.967229927505873, 10.208513861955927, 5.40714896038882 ], [ 8.535522467669391, 10.229039261651687, 5.433016004084231 ], [ 3.9446428864586136, 2.3048283678170063, 0.8652255132795728 ], [ 3.967229927505873, 10.208513861955927, 0.8367063296111804 ], [ 8.5616523393928, 2.278907091169588, 5.409324943957385 ], [ 3.9446428864586136, 2.3048283678170063, 5.378629776720428 ], [ 8.535522467669391, 10.229039261651687, 0.8108392859157684 ], [ 2.2568670082253535, 3.9469194082141854, 11.676871294084233 ], [ 10.178544270562385, 8.542169451813605, 7.109080803279572 ], [ 2.2748724390906796, 8.515222575985582, 7.0805616196111805 ], [ 10.207012382237577, 3.9251749996372425, 11.653180233957384 ], [ 10.207012382237577, 3.9251749996372425, 7.078385636042615 ], [ 2.2748724390906796, 8.515222575985582, 11.65100425038882 ], [ 10.178544270562385, 8.542169451813605, 11.622485066720428 ], [ 2.2568670082253535, 3.9469194082141854, 7.054694575915768 ], [ 6.234886873528812, 1.4580487121014787, 11.792316307206052 ], [ 7.69773855021193, 3.8359570961915437, 3.121927645 ], [ 10.152785951948083, 12.485721628415819, 1.6529057155392022 ], [ 6.237474983773002, 10.994848334190095, 7.043711010075129 ], [ 4.749497710013266, 8.58662044319499, 3.121927645 ], [ 2.3524514531158736, 12.483623392904207, 4.596296937008259 ], [ 7.703666910005254, 8.678480395825597, 3.121927645 ], [ 10.152785951948083, 12.485721628415819, 4.590949574460797 ], [ 4.759379087607, 3.94565843871591, 3.121927645 ], [ 2.3524514531158736, 12.483623392904207, 1.6475583529917404 ], [ 6.237474983773002, 10.994848334190095, 11.68785485992487 ], [ 6.234886873528812, 1.4580487121014787, 6.9392495627939486 ], [ 0.0010771013585615997, 2.3284113366590673, 10.834804864460798 ], [ 1.4897904012133494, 6.24454410638045, 0.7998557200751295 ], [ 3.8069667690859696, 4.779630160089081, 9.365782935 ], [ -0.0011274910939998001, 10.12874580684177, 7.891413642991741 ], [ 11.026587143853256, 6.252392914354059, 5.548461017206051 ], [ 8.538163874975913, 7.726528258366739, 9.365782935 ], [ 1.4897904012133494, 6.24454410638045, 5.443999569924871 ], [ 3.8971971262188445, 7.7338495827558, 9.365782935 ], [ 11.026587143853256, 6.252392914354059, 0.6953942727939482 ], [ 8.649486061332425, 4.78822975610896, 9.365782935 ], [ 0.0010771013585615997, 2.3284113366590673, 7.896761005539202 ], [ -0.0011274910939998001, 10.12874580684177, 10.840152227008259 ], [ 6.235000704201537, 3.1175621207940387, 9.365782935 ], [ 9.36707405058084, 6.251363661395556, 3.121927645 ], [ 0.013327148467089598, -0.0133197989609542, 0 ], [ 6.219897860708321, 9.363743959184344, 9.365782935 ], [ 3.120884832006374, 6.263020978058402, 3.121927645 ], [ 0.013327148467089598, -0.0133197989609542, 6.24385529 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.10175951, -0.0966496, 0 ], [ -0.0966496, 0.10165289, 0 ], [ 0, 0, -0.09055525 ] ]
-186.97055
-186.97055
[ [ 0.00599484, 0.00421483, 0 ], [ -0.00421152, -0.00599716, 0 ], [ -0.00995756, 0.00995207, 0 ], [ 0.00557359, 0.00369363, 0 ], [ -0.00369056, -0.00557563, 0 ], [ -0.00995756, 0.00995207, 0 ], [ 0.00775544, -0.00336197, 0 ], [ 0.00336625, -0.00775358, 0 ], [ -0.01782648, -0.00530128, 0.00837727 ], [ -0.00302066, -0.00391305, 0.00301947 ], [ -0.00112523, -0.00205307, -0.01336145 ], [ 0.00520323, -0.00433948, -0.00084166 ], [ -0.00302066, -0.00391305, -0.00301947 ], [ -0.01782648, -0.00530128, -0.00837727 ], [ 0.00520323, -0.00433948, 0.00084166 ], [ -0.00112523, -0.00205307, 0.01336145 ], [ 0.00205245, 0.00112637, -0.01336145 ], [ 0.00434235, -0.00520083, -0.00084166 ], [ 0.00391138, 0.00302282, -0.00301947 ], [ 0.00529144, 0.0178294, -0.00837727 ], [ 0.00529144, 0.0178294, 0.00837727 ], [ 0.00391138, 0.00302282, 0.00301947 ], [ 0.00434235, -0.00520083, 0.00084166 ], [ 0.00205245, 0.00112637, 0.01336145 ], [ 0.00519419, 0.00711636, -0.0103446 ], [ 0.00483204, 0.00821095, 0 ], [ 0.00646194, -0.00500053, 0.00758185 ], [ -0.00270524, -0.00134453, -0.003745 ], [ -0.00320551, 0.01894134, 0 ], [ 0.00261025, 0.00160614, -0.00194091 ], [ 0.00608455, 0.00066037, 0 ], [ 0.00646194, -0.00500053, -0.00758185 ], [ -0.00028054, -0.01233329, 0 ], [ 0.00261025, 0.00160614, 0.00194091 ], [ -0.00270524, -0.00134453, 0.003745 ], [ 0.00519419, 0.00711636, 0.0103446 ], [ 0.00500409, -0.00645918, -0.00758185 ], [ 0.00134304, 0.00270598, -0.003745 ], [ -0.00065702, -0.00608491, 0 ], [ -0.0016047, -0.00261113, 0.00194091 ], [ -0.00711349, -0.00519812, -0.0103446 ], [ 0.01233313, 0.00028734, 0 ], [ 0.00134304, 0.00270598, 0.003745 ], [ -0.01894311, 0.00319506, 0 ], [ -0.00711349, -0.00519812, 0.0103446 ], [ -0.00820829, -0.00483657, 0 ], [ 0.00500409, -0.00645918, 0.00758185 ], [ -0.0016047, -0.00261113, -0.00194091 ], [ 0.00266942, -0.00129954, 0 ], [ 0.00130101, -0.00266871, 0 ], [ -8.5e-7, 8.5e-7, 0 ], [ -0.00295834, 0.00387407, 0 ], [ -0.0038757, 0.0029562, 0 ], [ -8.5e-7, 8.5e-7, 0 ] ]
pbe
true
40
agm005266100-pbe-23
23
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48928393, -0.00055856, 0 ], [ -0.00744792, 12.48928172, 0 ], [ 0, 0, 12.48681201 ] ]
agm005266100
[ [ 6.227265889860596, 12.480916698784325, 3.1217030025 ], [ 0.004356303400744099, 6.254573473897879, 9.3651090075 ], [ 6.151080124436216, 6.334149917687295, 0 ], [ 0.0797515601033762, 3.0480673776769556, 3.1217030025 ], [ 9.433813088336274, 12.407290231920111, 9.3651090075 ], [ 6.151080124436216, 6.334149917687295, 6.243406005 ], [ 0.07805272300133889, 9.437658372205084, 3.1217030025 ], [ 3.044222127943047, 12.405464431690312, 9.3651090075 ], [ 8.562137484010318, 2.27867488001435, 0.8348169301912389 ], [ 3.9668384013776112, 10.209506010322395, 5.407631336327594 ], [ 8.536005832994308, 10.229618101730257, 5.432041055917222 ], [ 3.946023826295622, 2.305279546503108, 0.8647068618358161 ], [ 3.9668384013776112, 10.209506010322395, 0.8357746686724059 ], [ 8.562137484010318, 2.27867488001435, 5.408589074808761 ], [ 3.946023826295622, 2.305279546503108, 5.378699143164184 ], [ 8.536005832994308, 10.229618101730257, 0.8113649490827775 ], [ 2.256928109307816, 3.9470757475110423, 11.675447060917223 ], [ 10.178733526298725, 8.541428292378628, 7.108112866835816 ], [ 2.2745197457334267, 8.516253577594465, 7.079180673672405 ], [ 10.207884537225793, 3.9253300133238467, 11.65199507980876 ], [ 10.207884537225793, 3.9253300133238467, 7.078222935191239 ], [ 2.2745197457334267, 8.516253577594465, 11.651037341327594 ], [ 10.178733526298725, 8.541428292378628, 11.622105148164184 ], [ 2.256928109307816, 3.9470757475110423, 7.054770954082777 ], [ 6.236019897895379, 1.4579272616771177, 11.79043511588243 ], [ 7.698278180703134, 3.8364793509832174, 3.1217030025 ], [ 10.153262715744411, 12.486329944404488, 1.6534544483248805 ], [ 6.237043892168397, 10.996234702262123, 7.043142860134705 ], [ 4.7489811790883625, 8.588901343805363, 3.1217030025 ], [ 2.3523987029242504, 12.485747747614393, 4.596319955668339 ], [ 7.7046950769694265, 8.678886314201518, 3.1217030025 ], [ 10.153262715744411, 12.486329944404488, 4.5899515566751194 ], [ 4.760299131900728, 3.9457609462066916, 3.1217030025 ], [ 2.3523987029242504, 12.485747747614393, 1.6470860493316604 ], [ 6.237043892168397, 10.996234702262123, 11.687075154865294 ], [ 6.236019897895379, 1.4579272616771177, 6.93978289911757 ], [ 0.0011087236629484, 2.3285742598067527, 10.83335756167512 ], [ 1.4890434680020301, 6.245614455892106, 0.7997368551347052 ], [ 3.807201092061534, 4.779241794254016, 9.3651090075 ], [ -0.0026122055359397, 10.129437405852467, 7.89049205433166 ], [ 11.02734889385834, 6.251899987414136, 5.54702911088243 ], [ 8.538701547888369, 7.726248185627232, 9.3651090075 ], [ 1.4890434680020301, 6.245614455892106, 5.443669149865294 ], [ 3.895555612842229, 7.735004879697418, 9.3651090075 ], [ 11.02734889385834, 6.251899987414136, 0.6963768941175699 ], [ 8.649603779510102, 4.788329866324305, 9.3651090075 ], [ 0.0011087236629484, 2.3285742598067527, 7.89686045332488 ], [ -0.0026122055359397, 10.129437405852467, 10.83972596066834 ], [ 6.236179533732625, 3.117416539402524, 9.3651090075 ], [ 9.367859956442334, 6.250824941297827, 3.1217030025 ], [ 0.013270279551514998, -0.013262961393331999, 0 ], [ 6.219483032761303, 9.364439935321407, 9.3651090075 ], [ 3.120828299950452, 6.2640754460351475, 3.1217030025 ], [ 0.013270279551514998, -0.013262961393331999, 6.243406005 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.03415197, 0.00013271, 0 ], [ 0.00013271, -0.03415182, 0 ], [ 0, 0, -0.06049183 ] ]
-186.970972
-186.970972
[ [ 0.0038786, 0.00278994, 0 ], [ -0.0027878, -0.00388014, 0 ], [ -0.00863892, 0.00863415, 0 ], [ 0.0052461, 0.00328985, 0 ], [ -0.00328695, -0.00524792, 0 ], [ -0.00863892, 0.00863415, 0 ], [ 0.00705858, -0.00296686, 0 ], [ 0.00297075, -0.00705694, 0 ], [ -0.01093885, -0.00780002, 0.00661123 ], [ -0.0031044, 0.00266473, -0.00147596 ], [ -0.00192286, -0.00144986, -0.00805965 ], [ 0.00425301, -0.00449462, -0.00310917 ], [ -0.0031044, 0.00266473, 0.00147596 ], [ -0.01093885, -0.00780002, -0.00661123 ], [ 0.00425301, -0.00449462, 0.00310917 ], [ -0.00192286, -0.00144986, 0.00805965 ], [ 0.0014488, 0.00192366, -0.00805965 ], [ 0.00449696, -0.00425053, -0.00310917 ], [ -0.00266644, 0.00310293, 0.00147596 ], [ 0.00779398, 0.01094315, -0.00661123 ], [ 0.00779398, 0.01094315, 0.00661123 ], [ -0.00266644, 0.00310293, -0.00147596 ], [ 0.00449696, -0.00425053, 0.00310917 ], [ 0.0014488, 0.00192366, 0.00805965 ], [ 0.00482412, 0.00446313, -0.00710442 ], [ 0.00339908, 0.00737947, 0 ], [ 0.00399634, 0.00116318, 0.0000987 ], [ 0.00251247, -0.00075956, -0.00313004 ], [ -0.0001796, 0.0164499, 0 ], [ 0.00412493, 0.00059846, -0.00001666 ], [ 0.00142394, -0.00281256, 0 ], [ 0.00399634, 0.00116318, -0.0000987 ], [ -0.00258856, -0.00618812, 0 ], [ 0.00412493, 0.00059846, 0.00001666 ], [ 0.00251247, -0.00075956, 0.00313004 ], [ 0.00482412, 0.00446313, 0.00710442 ], [ -0.00116098, -0.00399698, -0.0000987 ], [ 0.00076095, -0.00251205, -0.00313004 ], [ 0.00281335, -0.00142239, 0 ], [ -0.00059619, -0.00412526, 0.00001666 ], [ -0.00446046, -0.00482658, -0.00710442 ], [ 0.00618669, 0.00259198, 0 ], [ 0.00076095, -0.00251205, 0.00313004 ], [ -0.01645, 0.00017052, 0 ], [ -0.00446046, -0.00482658, 0.00710442 ], [ -0.00737759, -0.00340315, 0 ], [ -0.00116098, -0.00399698, 0.0000987 ], [ -0.00059619, -0.00412526, -0.00001666 ], [ 0.00000645, 0.00221592, 0 ], [ -0.00221591, -0.00000768, 0 ], [ 0.00123913, -0.00123845, 0 ], [ -0.00223034, -0.00021126, 0 ], [ 0.00021003, 0.00223045, 0 ], [ 0.00123913, -0.00123845, 0 ] ]
pbe
true
40
agm005266100-pbe-24
24
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.49219774, -0.00264185, 0 ], [ -0.00953282, 12.49219438, 0 ], [ 0, 0, 12.48564761 ] ]
agm005266100
[ [ 6.228157661225764, 12.484019892802483, 3.1214119025 ], [ 0.0020825129041815993, 6.25450935806885, 9.364235707499999 ], [ 6.147767008142848, 6.3382901183125675, 0 ], [ 0.08187046368341719, 3.048492238714565, 3.1214119025 ], [ 9.43421830612717, 12.40600046357152, 9.364235707499999 ], [ 6.147767008142848, 6.3382901183125675, 6.242823805 ], [ 0.07950674737916899, 9.440029894800379, 3.1214119025 ], [ 3.042680317523372, 12.404838467089094, 9.364235707499999 ], [ 8.562765846759673, 2.278374152755548, 0.8351881919374545 ], [ 3.96633123595471, 10.210791543405056, 5.408256274605238 ], [ 8.536632323924168, 10.230367926777845, 5.43077776090768 ], [ 3.9478133399574187, 2.305864301524687, 0.8640346576061703 ], [ 3.96633123595471, 10.210791543405056, 0.8345675303947615 ], [ 8.562765846759673, 2.278374152755548, 5.407635613062545 ], [ 3.9478133399574187, 2.305864301524687, 5.37878914739383 ], [ 8.536632323924168, 10.230367926777845, 0.8120460440923196 ], [ 2.2570075417089814, 3.9472782108547153, 11.67360156590768 ], [ 10.17897866938008, 8.540467825989003, 7.10685846260617 ], [ 2.274062843736068, 8.51758940148027, 7.077391335394761 ], [ 10.209014523044399, 3.925531186263507, 11.650459418062544 ], [ 10.209014523044399, 3.925531186263507, 7.078011996937454 ], [ 2.274062843736068, 8.51758940148027, 11.651080079605237 ], [ 10.17897866938008, 8.540467825989003, 11.621612952393829 ], [ 2.2570075417089814, 3.9472782108547153, 7.054869849092318 ], [ 6.237488118561064, 1.4577698385703028, 11.787997441583546 ], [ 7.69897698021623, 3.8371564500940516, 3.1214119025 ], [ 10.153880770057947, 12.48711822552716, 1.6541653935875134 ], [ 6.236485128293031, 10.998031250386843, 7.042406675648017 ], [ 4.748311391703555, 8.591857402763958, 3.1214119025 ], [ 2.352330718526208, 12.488500514585326, 4.596349695196722 ], [ 7.706027631380492, 8.679412167153163, 3.1214119025 ], [ 10.153880770057947, 12.48711822552716, 4.588658411412486 ], [ 4.761491467401795, 3.945893596944318, 3.1214119025 ], [ 2.352330718526208, 12.488500514585326, 1.6464741098032774 ], [ 6.236485128293031, 10.998031250386843, 11.68606473935198 ], [ 6.237488118561064, 1.4577698385703028, 6.940473973416453 ], [ 0.0011496956630632, 2.328785138058666, 10.831482216412486 ], [ 1.4880755230989056, 6.2470015962135585, 0.7995828706480175 ], [ 3.807504885850587, 4.778738318119365, 9.364235707499999 ], [ -0.004536099390246599, 10.130333238828515, 7.889297914803276 ], [ 11.028336038296906, 6.251261223644031, 5.545173636583546 ], [ 8.539398465915811, 7.725885146328587, 9.364235707499999 ], [ 1.4880755230989056, 6.2470015962135585, 5.443240934351982 ], [ 3.8934280957518053, 7.736502404433289, 9.364235707499999 ], [ 11.028336038296906, 6.251261223644031, 0.6976501684164537 ], [ 8.649755977709544, 4.788460062721465, 9.364235707499999 ], [ 0.0011496956630632, 2.328785138058666, 7.896989198587512 ], [ -0.004536099390246599, 10.130333238828515, 10.839173500196722 ], [ 6.237707104686022, 3.1172278788596737, 9.364235707499999 ], [ 9.368878371002745, 6.250126844082346, 3.1214119025 ], [ 0.0131964517272192, -0.013189174279301101, 0 ], [ 6.218945523009067, 9.365341769967683, 9.364235707499999 ], [ 3.1207550801574224, 6.265441826171098, 3.1214119025 ], [ 0.0131964517272192, -0.013189174279301101, 6.242823805 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.21830836, 0.12840377, 0 ], [ 0.12840377, -0.2181667, 0 ], [ 0, 0, -0.02448593 ] ]
-186.971055
-186.971055
[ [ 0.00095311, 0.00062146, 0 ], [ -0.00062093, -0.00095346, 0 ], [ -0.00689629, 0.00689249, 0 ], [ 0.00511909, 0.0020801, 0 ], [ -0.00207728, -0.00512024, 0 ], [ -0.00689629, 0.00689249, 0 ], [ 0.00619454, -0.00223475, 0 ], [ 0.00223817, -0.0061933, 0 ], [ -0.0008327, -0.01317556, 0.00416558 ], [ -0.00406766, 0.01139713, -0.00986753 ], [ -0.0039391, -0.00010562, -0.00035961 ], [ 0.00017142, -0.00697016, -0.00435979 ], [ -0.00406766, 0.01139713, 0.00986753 ], [ -0.0008327, -0.01317556, -0.00416558 ], [ 0.00017142, -0.00697016, 0.00435979 ], [ -0.0039391, -0.00010562, 0.00035961 ], [ 0.00010345, 0.00393915, -0.00035961 ], [ 0.00697025, -0.00016757, -0.00435979 ], [ -0.01139937, 0.00406137, 0.00986753 ], [ 0.0131751, 0.00083996, -0.00416558 ], [ 0.0131751, 0.00083996, 0.00416558 ], [ -0.01139937, 0.00406137, -0.00986753 ], [ 0.00697025, -0.00016757, 0.00435979 ], [ 0.00010345, 0.00393915, 0.00035961 ], [ 0.00406723, -0.00025161, 0.00037129 ], [ 0.00302845, 0.00286659, 0 ], [ -0.0000489, 0.00975403, -0.01107177 ], [ 0.0094722, -0.00084523, -0.00222422 ], [ 0.00445645, 0.00928109, 0 ], [ 0.00167108, -0.00118592, 0.00119317 ], [ -0.00675622, -0.0063588, 0 ], [ -0.0000489, 0.00975403, 0.01107177 ], [ -0.00715902, 0.00032038, 0 ], [ 0.00167108, -0.00118592, -0.00119317 ], [ 0.0094722, -0.00084523, 0.00222422 ], [ 0.00406723, -0.00025161, -0.00037129 ], [ -0.00975406, 0.00004352, 0.01107177 ], [ 0.00085045, -0.00947173, -0.00222422 ], [ 0.00635507, 0.00675973, 0 ], [ 0.00118684, -0.00167043, -0.00119317 ], [ 0.00025386, -0.00406709, 0.00037129 ], [ -0.00032433, 0.00715884, 0 ], [ 0.00085045, -0.00947173, 0.00222422 ], [ -0.00927863, -0.00446157, 0 ], [ 0.00025386, -0.00406709, -0.00037129 ], [ -0.00286492, -0.00303003, 0 ], [ -0.00975406, 0.00004352, -0.01107177 ], [ 0.00118684, -0.00167043, 0.00119317 ], [ -0.00495863, 0.00594992, 0 ], [ -0.00595266, 0.00495535, 0 ], [ 0.00318098, -0.00317922, 0 ], [ 0.00038589, -0.00293206, 0 ], [ 0.00293227, -0.00038427, 0 ], [ 0.00318098, -0.00317922, 0 ] ]
pbe
true
40
agm005266100-pbe-25
25
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.49142403, -0.00208867, 0 ], [ -0.00897921, 12.49142098, 0 ], [ 0, 0, 12.48595679 ] ]
agm005266100
[ [ 6.227920896124798, 12.483195926966848, 3.1214891975 ], [ 0.0026862510991506, 6.254526358576143, 9.364467592499999 ], [ 6.148646673677142, 6.337190838636163, 0 ], [ 0.081307896686994, 3.048379423124992, 3.1214891975 ], [ 9.434110712508618, 12.406342873485352, 9.364467592499999 ], [ 6.148646673677142, 6.337190838636163, 6.242978395 ], [ 0.079120685555838, 9.43940021231304, 3.1214891975 ], [ 3.0430896905096576, 12.405004658654848, 9.364467592499999 ], [ 8.562599008428881, 2.278454053492442, 0.8350896326753848 ], [ 3.966465981825308, 10.210450249876049, 5.408090410526773 ], [ 8.536465970935389, 10.230168788040993, 5.431113266251854 ], [ 3.9473381843320703, 2.3057090717563957, 0.8642131268880598 ], [ 3.966465981825308, 10.210450249876049, 0.8348879844732263 ], [ 8.562599008428881, 2.278454053492442, 5.407888762324615 ], [ 3.9473381843320703, 2.3057090717563957, 5.378765268111939 ], [ 8.536465970935389, 10.230168788040993, 0.8118651287481453 ], [ 2.2569864902799144, 3.947224453124045, 11.674091661251854 ], [ 10.178913536852932, 8.540722846280612, 7.107191521888059 ], [ 2.2741841143656885, 8.517234625079034, 7.077866379473226 ], [ 10.20871442889728, 3.925477757847599, 11.650867157324615 ], [ 10.20871442889728, 3.925477757847599, 7.078068027675385 ], [ 2.2741841143656885, 8.517234625079034, 11.651068805526773 ], [ 10.178913536852932, 8.540722846280612, 11.62174366311194 ], [ 2.2569864902799144, 3.947224453124045, 7.054843523748145 ], [ 6.23709829004249, 1.4578116238056846, 11.78864469611955 ], [ 7.698791450907082, 3.8369766437173625, 3.1214891975 ], [ 10.153716628466038, 12.486908874885517, 1.6539766138030905 ], [ 6.236633445842759, 10.997554226106292, 7.042602166851661 ], [ 4.748489222640273, 8.591072521262852, 3.1214891975 ], [ 2.3523488410489115, 12.487769508336351, 4.596341775755479 ], [ 7.70567379661144, 8.679272505013019, 3.1214891975 ], [ 10.153716628466038, 12.486908874885517, 4.589001781196909 ], [ 4.761174799688577, 3.945858382755913, 3.1214891975 ], [ 2.3523488410489115, 12.487769508336351, 1.646636619244521 ], [ 6.236633445842759, 10.997554226106292, 11.68633301814834 ], [ 6.23709829004249, 1.4578116238056846, 6.940290488880451 ], [ 0.0011388577862682001, 2.328729174545483, 10.83198017619691 ], [ 1.4883325316465041, 6.246633322353897, 0.7996237718516614 ], [ 3.8074242540459817, 4.778872009238546, 9.364467592499999 ], [ -0.004025179144381201, 10.13009530194281, 7.88961501424452 ], [ 11.028073936940462, 6.251430807072862, 5.545666301119549 ], [ 8.539213405659508, 7.725981612652162, 9.364467592499999 ], [ 1.4883325316465041, 6.246633322353897, 5.4433546231483385 ], [ 3.8939929772335233, 7.736104786942662, 9.364467592499999 ], [ 11.028073936940462, 6.251430807072862, 0.6973120938804509 ], [ 8.649715581143917, 4.788425469278887, 9.364467592499999 ], [ 0.0011388577862682001, 2.328729174545483, 7.89695500880309 ], [ -0.004025179144381201, 10.13009530194281, 10.839320170755478 ], [ 6.237301581926637, 3.1172779304165688, 9.364467592499999 ], [ 9.368607995297308, 6.2503121176264225, 3.1214891975 ], [ 0.01321605132549, -0.0132087630774625, 0 ], [ 6.219088254951512, 9.365102389599892, 9.364467592499999 ], [ 3.1207744411334777, 6.265079006405245, 3.1214891975 ], [ 0.01321605132549, -0.0132087630774625, 6.242978395 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.16190304, 0.09290946, 0 ], [ 0.09290946, -0.16180054, 0 ], [ 0, 0, -0.02920811 ] ]
-186.971076
-186.971076
[ [ 0.00212889, 0.00149504, 0 ], [ -0.00149387, -0.00212972, 0 ], [ -0.00824628, 0.00824173, 0 ], [ 0.00573956, 0.00250018, 0 ], [ -0.00249701, -0.00574094, 0 ], [ -0.00824628, 0.00824173, 0 ], [ 0.00723564, -0.002441, 0 ], [ 0.00244499, -0.0072343, 0 ], [ -0.00390459, -0.01174064, 0.00500068 ], [ -0.00380847, 0.00860743, -0.0072981 ], [ -0.00349398, -0.0006525, -0.00261359 ], [ 0.00148216, -0.00621294, -0.00411466 ], [ -0.00380847, 0.00860743, 0.0072981 ], [ -0.00390459, -0.01174064, -0.00500068 ], [ 0.00148216, -0.00621294, 0.00411466 ], [ -0.00349398, -0.0006525, 0.00261359 ], [ 0.00065057, 0.00349434, -0.00261359 ], [ 0.00621376, -0.00147874, -0.00411466 ], [ -0.00860953, 0.00380372, 0.0072981 ], [ 0.01173848, 0.00391106, -0.00500068 ], [ 0.01173848, 0.00391106, 0.00500068 ], [ -0.00860953, 0.00380372, -0.0072981 ], [ 0.00621376, -0.00147874, 0.00411466 ], [ 0.00065057, 0.00349434, 0.00261359 ], [ 0.00411732, 0.00095994, -0.00167767 ], [ 0.00285856, 0.00408694, 0 ], [ 0.00100118, 0.00708547, -0.0076792 ], [ 0.00729177, -0.00109545, -0.00240745 ], [ 0.00293934, 0.01128943, 0 ], [ 0.00280012, -0.00086503, 0.00102799 ], [ -0.00464517, -0.00530472, 0 ], [ 0.00100118, 0.00708547, 0.0076792 ], [ -0.00583621, -0.00132249, 0 ], [ 0.00280012, -0.00086503, -0.00102799 ], [ 0.00729177, -0.00109545, 0.00240745 ], [ 0.00411732, 0.00095994, 0.00167767 ], [ -0.00708492, -0.00100509, 0.0076792 ], [ 0.00109947, -0.00729117, -0.00240745 ], [ 0.00530216, 0.00464809, 0 ], [ 0.00086657, -0.00279965, -0.00102799 ], [ -0.00095767, -0.00411785, -0.00167767 ], [ 0.00131927, 0.00583694, 0 ], [ 0.00109947, -0.00729117, 0.00240745 ], [ -0.01128781, -0.00294557, 0 ], [ -0.00095767, -0.00411785, 0.00167767 ], [ -0.00408536, -0.00286081, 0 ], [ -0.00708492, -0.00100509, -0.0076792 ], [ 0.00086657, -0.00279965, 0.00102799 ], [ -0.00383135, 0.00491579, 0 ], [ -0.0049179, 0.00382863, 0 ], [ 0.00258117, -0.00257975, 0 ], [ -0.00188244, -0.00303546, 0 ], [ 0.00303442, 0.00188411, 0 ], [ 0.00258117, -0.00257975, 0 ] ]
pbe
true
40
agm005266100-pbe-26
26
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48904904, -0.00098208, 0 ], [ -0.00787131, 12.4890466, 0 ], [ 0, 0, 12.48447468 ] ]
agm005266100
[ [ 6.228986390625776, 12.482281666181695, 3.12111867 ], [ 0.002334008679093999, 6.252193579024729, 9.36335601 ], [ 6.144979301324272, 6.3395890979206415, 0 ], [ 0.0837168392205208, 3.0478681560509218, 3.12111867 ], [ 9.433356218138893, 12.402666423366789, 9.36335601 ], [ 6.144979301324272, 6.3395890979206415, 6.24223734 ], [ 0.0824839005222356, 9.437504466146748, 3.12111867 ], [ 3.0437202010195525, 12.40037469999419, 9.36335601 ], [ 8.560196830846067, 2.278070203145638, 0.8357308350834348 ], [ 3.966434051587552, 10.209383899888296, 5.407480793320593 ], [ 8.535640098443519, 10.22878926365095, 5.429756092423636 ], [ 3.9477097000839625, 2.305488552172361, 0.8633629725821724 ], [ 3.966434051587552, 10.209383899888296, 0.8347565466794076 ], [ 8.560196830846067, 2.278070203145638, 5.406506504916566 ], [ 3.9477097000839625, 2.305488552172361, 5.378874367417827 ], [ 8.535640098443519, 10.22878926365095, 0.8124812475763644 ], [ 2.257098468202134, 3.946783297058535, 11.671993432423635 ], [ 10.177867171172558, 8.53908366248848, 7.105600312582172 ], [ 2.2739833559168967, 8.51599935384081, 7.076993886679407 ], [ 10.207829863900285, 3.9266123573534166, 11.648743844916565 ], [ 10.207829863900285, 3.9266123573534166, 7.077968175083434 ], [ 2.2739833559168967, 8.51599935384081, 11.649718133320592 ], [ 10.177867171172558, 8.53908366248848, 11.621111707417828 ], [ 2.257098468202134, 3.946783297058535, 7.054718587576364 ], [ 6.236580631492492, 1.458513781489361, 11.786256463329615 ], [ 7.697645946712168, 3.837970541384957, 3.12111867 ], [ 10.153191169625279, 12.485820086032247, 1.653612991251114 ], [ 6.236980886728563, 10.996086439145637, 7.041495031995308 ], [ 4.748403116191423, 8.591988082498796, 3.12111867 ], [ 2.3541789248021403, 12.485671781602226, 4.596176582017058 ], [ 7.705162416382209, 8.677685208840058, 3.12111867 ], [ 10.153191169625279, 12.485820086032247, 4.588624348748886 ], [ 4.760543200483837, 3.9454129671942484, 3.12111867 ], [ 2.3541789248021403, 12.485671781602226, 1.6460607579829416 ], [ 6.236980886728563, 10.996086439145637, 11.685216988004692 ], [ 6.236580631492492, 1.458513781489361, 6.940455556670385 ], [ 0.0009602657803263, 2.3279874446126203, 10.830861688748886 ], [ 1.4885334193164452, 6.245018901637448, 0.7992576919953083 ], [ 3.8077441773019176, 4.778116475508713, 9.36335601 ], [ -0.0031935340094255004, 10.126998585838841, 7.888298097982942 ], [ 11.026104403684705, 6.250680288616741, 5.5440191233296146 ], [ 8.538391382475396, 7.725345667782055, 9.36335601 ], [ 1.4885334193164452, 6.245018901637448, 5.442979648004691 ], [ 3.8918102780746717, 7.734922598681515, 9.36335601 ], [ 11.026104403684705, 6.250680288616741, 0.6982182166703855 ], [ 8.647453961458314, 4.788302635547277, 9.36335601 ], [ 0.0009602657803263, 2.3279874446126203, 7.895850331251114 ], [ -0.0031935340094255004, 10.126998585838841, 10.83841392201706 ], [ 6.236408608462348, 3.1177682293289926, 9.36335601 ], [ 9.36685011364506, 6.249937030903108, 3.12111867 ], [ 0.013400572660508498, -0.013393182653850798, 0 ], [ 6.2182960343121625, 9.363442135927244, 9.36335601 ], [ 3.1211671669261514, 6.264604353198945, 3.12111867 ], [ 0.013400572660508498, -0.013393182653850798, 6.24223734 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.00158688, -0.00025337, 0 ], [ -0.00025337, 0.0015866, 0 ], [ 0, 0, 0.08230976 ] ]
-186.971342
-186.971342
[ [ -0.00015677, -0.00015274, 0 ], [ 0.00015265, 0.00015685, 0 ], [ -0.0053007, 0.00529777, 0 ], [ 0.00481316, 0.00046666, 0 ], [ -0.000464, -0.00481342, 0 ], [ -0.0053007, 0.00529777, 0 ], [ 0.00489085, -0.00186225, 0 ], [ 0.00186494, -0.00488983, 0 ], [ 0.00669657, -0.00005635, -0.00422265 ], [ -0.00033659, 0.00757401, -0.00305928 ], [ 0.00075392, 0.00108253, -0.00119636 ], [ -0.00166445, -0.00438016, -0.00234733 ], [ -0.00033659, 0.00757401, 0.00305928 ], [ 0.00669657, -0.00005635, 0.00422265 ], [ -0.00166445, -0.00438016, 0.00234733 ], [ 0.00075392, 0.00108253, 0.00119636 ], [ -0.00108211, -0.00075452, -0.00119636 ], [ 0.00437924, 0.00166687, -0.00234733 ], [ -0.00757419, 0.00033242, 0.00305928 ], [ 0.00006005, -0.00669654, 0.00422265 ], [ 0.00006005, -0.00669654, -0.00422265 ], [ -0.00757419, 0.00033242, -0.00305928 ], [ 0.00437924, 0.00166687, 0.00234733 ], [ -0.00108211, -0.00075452, 0.00119636 ], [ 0.00304772, -0.0037187, 0.00122779 ], [ -0.0004539, -0.00140637, 0 ], [ 0.00047499, 0.00298702, -0.00480837 ], [ 0.00465233, -0.00132578, 0.00027978 ], [ 0.00099829, 0.00041313, 0 ], [ -0.00388934, 0.00318814, -0.00249761 ], [ -0.00856261, -0.00073301, 0 ], [ 0.00047499, 0.00298702, 0.00480837 ], [ -0.00612881, -0.00195046, 0 ], [ -0.00388934, 0.00318814, 0.00249761 ], [ 0.00465233, -0.00132578, -0.00027978 ], [ 0.00304772, -0.0037187, -0.00122779 ], [ -0.00298676, -0.00047663, 0.00480837 ], [ 0.00132834, -0.0046516, 0.00027978 ], [ 0.00072829, 0.00856302, 0 ], [ -0.00319028, 0.00388758, 0.00249761 ], [ 0.00372038, -0.00304566, 0.00122779 ], [ 0.00194708, 0.00612988, 0 ], [ 0.00132834, -0.0046516, -0.00027978 ], [ -0.00041258, -0.00099851, 0 ], [ 0.00372038, -0.00304566, -0.00122779 ], [ 0.00140612, 0.00045467, 0 ], [ -0.00298676, -0.00047663, -0.00480837 ], [ -0.00319028, 0.00388758, -0.00249761 ], [ -0.0026856, 0.00278255, 0 ], [ -0.00278403, 0.00268407, 0 ], [ 0.00420619, -0.00420387, 0 ], [ -0.00447722, -0.00273597, 0 ], [ 0.0027335, 0.00447872, 0 ], [ 0.00420619, -0.00420387, 0 ] ]
pbe
true
40
agm005266100-pbe-27
27
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48860313, -0.00077431, 0 ], [ -0.00766329, 12.4886008, 0 ], [ 0, 0, 12.4841964 ] ]
agm005266100
[ [ 6.2291864494803075, 12.482109928956303, 3.1210491 ], [ 0.002267959530384299, 6.2517555913243505, 9.3631473 ], [ 6.144290780983836, 6.3400393441528795, 0 ], [ 0.0841691712930555, 3.047772250417265, 3.1210491 ], [ 9.433214482103926, 12.401976115288573, 9.3631473 ], [ 6.144290780983836, 6.3400393441528795, 6.2420982 ], [ 0.083115388116534, 9.437148426921997, 3.1210491 ], [ 3.043838694966601, 12.39950538199267, 9.3631473 ], [ 8.559745849812547, 2.2779981784668726, 0.8358512805201 ], [ 3.966428104617419, 10.209183592901187, 5.407366377371088 ], [ 8.53548503574125, 10.228530261944675, 5.42950123211418 ], [ 3.9477794625928104, 2.3054472068799474, 0.863203280938752 ], [ 3.966428104617419, 10.209183592901187, 0.8347318226289121 ], [ 8.559745849812547, 2.2779981784668726, 5.4062469194799 ], [ 3.9477794625928104, 2.3054472068799474, 5.378894919061248 ], [ 8.53548503574125, 10.228530261944675, 0.8125969678858199 ], [ 2.2571194877238545, 3.9467004791296167, 11.67159943211418 ], [ 10.177670662793824, 8.538775895025287, 7.105301480938753 ], [ 2.2739457644758763, 8.515767386107202, 7.076830022628911 ], [ 10.207663746161385, 3.926825351995665, 11.6483451194799 ], [ 10.207663746161385, 3.926825351995665, 7.0779494805201 ], [ 2.2739457644758763, 8.515767386107202, 11.649464577371088 ], [ 10.177670662793824, 8.538775895025287, 11.620993119061248 ], [ 2.2571194877238545, 3.9467004791296167, 7.0546951678858205 ], [ 6.236483462123309, 1.4586456406045665, 11.78580798183048 ], [ 7.697430842759588, 3.8381570688229254, 3.1210491 ], [ 10.153092512207957, 12.48561571938037, 1.653544671902292 ], [ 6.237046135938283, 10.99581076968422, 7.04128714095222 ], [ 4.74838699658567, 8.592159970773768, 3.1210491 ], [ 2.354522598450454, 12.485277865841319, 4.596145667296404 ], [ 7.70506632761357, 8.677387189433567, 3.1210491 ], [ 10.153092512207957, 12.48561571938037, 4.588553528097708 ], [ 4.760424514357824, 3.94532925587572, 3.1210491 ], [ 2.354522598450454, 12.485277865841319, 1.645952532703596 ], [ 6.237046135938283, 10.99581076968422, 11.68500745904778 ], [ 6.236483462123309, 1.4586456406045665, 6.940486618169521 ], [ 0.0009266799983288999, 2.3278481926089003, 10.830651728097708 ], [ 1.4885712285787829, 6.244715780412621, 0.79918894095222 ], [ 3.807804247900705, 4.777974704362989, 9.3631473 ], [ -0.0030373241774952, 10.126417104474516, 7.888050732703596 ], [ 11.025734598415278, 6.250539358045115, 5.54370978183048 ], [ 8.538237135284977, 7.725226373132429, 9.3631473 ], [ 1.4885712285787829, 6.244715780412621, 5.44290925904778 ], [ 3.891400486169049, 7.734700598038473, 9.3631473 ], [ 11.025734598415278, 6.250539358045115, 0.69838841816952 ], [ 8.647029421452164, 4.788279610705437, 9.3631473 ], [ 0.0009266799983288999, 2.3278481926089003, 7.895642871902292 ], [ -0.0030373241774952, 10.126417104474516, 10.838243867296404 ], [ 6.236240997275376, 3.1178603637228446, 9.3631473 ], [ 9.366519993611615, 6.249866564590672, 3.1210491 ], [ 0.0134352358787988, -0.0134278267557654, 0 ], [ 6.218147272603635, 9.363130388717948, 9.3631473 ], [ 3.1212409364961724, 6.264515262223467, 3.1210491 ], [ 0.0134352358787988, -0.0134278267557654, 6.2420982 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.05382992, -0.01892457, 0 ], [ -0.01892457, 0.05380905, 0 ], [ 0, 0, 0.12414108 ] ]
-186.971355
-186.971355
[ [ -0.00070837, -0.00047202, 0 ], [ 0.00047163, 0.00070863, 0 ], [ -0.00445823, 0.00445577, 0 ], [ 0.00411861, 0.00042623, 0 ], [ -0.00042396, -0.00411885, 0 ], [ -0.00445823, 0.00445577, 0 ], [ 0.00414725, -0.00165872, 0 ], [ 0.00166101, -0.00414634, 0 ], [ 0.00754994, 0.0015399, -0.00500403 ], [ 0.00009292, 0.0082195, -0.00173464 ], [ 0.00180587, 0.00123276, -0.00180547 ], [ -0.00074316, -0.00358919, -0.00344399 ], [ 0.00009292, 0.0082195, 0.00173464 ], [ 0.00754994, 0.0015399, 0.00500403 ], [ -0.00074316, -0.00358919, 0.00344399 ], [ 0.00180587, 0.00123276, 0.00180547 ], [ -0.00123177, -0.00180655, -0.00180547 ], [ 0.00358878, 0.00074514, -0.00344399 ], [ -0.00821944, -0.00009746, 0.00173464 ], [ -0.00153573, -0.00755078, 0.00500403 ], [ -0.00153573, -0.00755078, -0.00500403 ], [ -0.00821944, -0.00009746, -0.00173464 ], [ 0.00358878, 0.00074514, 0.00344399 ], [ -0.00123177, -0.00180655, 0.00180547 ], [ 0.00444096, -0.00334947, -0.00053866 ], [ -0.00062491, -0.00021341, 0 ], [ 0.00129459, 0.00355658, -0.00482621 ], [ 0.00578848, -0.00090705, 0.0006446 ], [ 0.00097249, 0.00189332, 0 ], [ -0.0037069, 0.00500238, -0.00234889 ], [ -0.00857937, -0.00142193, 0 ], [ 0.00129459, 0.00355658, 0.00482621 ], [ -0.00624066, -0.00217762, 0 ], [ -0.0037069, 0.00500238, 0.00234889 ], [ 0.00578848, -0.00090705, -0.0006446 ], [ 0.00444096, -0.00334947, 0.00053866 ], [ -0.00355587, -0.00129655, 0.00482621 ], [ 0.00091024, -0.00578798, 0.0006446 ], [ 0.0014172, 0.00858015, 0 ], [ -0.00500442, 0.00370414, 0.00234889 ], [ 0.00335192, -0.00443911, -0.00053866 ], [ 0.00217418, 0.00624186, 0 ], [ 0.00091024, -0.00578798, -0.0006446 ], [ -0.00189278, -0.00097354, 0 ], [ 0.00335192, -0.00443911, 0.00053866 ], [ 0.00021307, 0.00062502, 0 ], [ -0.00355587, -0.00129655, -0.00482621 ], [ -0.00500442, 0.00370414, -0.00234889 ], [ -0.00175489, 0.00333582, 0 ], [ -0.00333679, 0.00175305, 0 ], [ 0.00487317, -0.00487049, 0 ], [ -0.00685665, -0.004764, 0 ], [ 0.00476021, 0.00685927, 0 ], [ 0.00487317, -0.00487049, 0 ] ]
pbe
true
40
agm005266100-pbe-28
28
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48771131, -0.00035878, 0 ], [ -0.00724727, 12.48770921, 0 ], [ 0, 0, 12.48363986 ] ]
agm005266100
[ [ 6.22958664295797, 12.481766569403584, 3.120909965 ], [ 0.0021357413766930995, 6.250879525105444, 9.362729895000001 ], [ 6.142913785603812, 6.340939781346914, 0 ], [ 0.0850736202159189, 3.047580354577043, 3.120909965 ], [ 9.432931077000047, 12.400595711893194, 9.362729895000001 ], [ 6.142913785603812, 6.340939781346914, 6.24181993 ], [ 0.0843781188276759, 9.436436657786599, 3.120909965 ], [ 3.0440753610477724, 12.397766982673055, 9.362729895000001 ], [ 8.558843910067752, 2.2778541342917293, 0.8360920292962972 ], [ 3.966416086406529, 10.20878320927845, 5.407137553316694 ], [ 8.535174894748561, 10.228012265542134, 5.428991662928407 ], [ 3.94791906947507, 2.305364412597583, 0.8628840426546334 ], [ 3.966416086406529, 10.20878320927845, 0.8346823766833059 ], [ 8.558843910067752, 2.2778541342917293, 5.405727900703703 ], [ 3.94791906947507, 2.305364412597583, 5.378935887345366 ], [ 8.535174894748561, 10.228012265542134, 0.8128282670715928 ], [ 2.2571615147881126, 3.94653484382642, 11.670811592928407 ], [ 10.1772777347895, 8.538160273282456, 7.104703972654634 ], [ 2.2738703425388653, 8.515303563430237, 7.076502306683307 ], [ 10.20733149419533, 3.927251310272469, 11.647547830703703 ], [ 10.20733149419533, 3.927251310272469, 7.077911959296297 ], [ 2.2738703425388653, 8.515303563430237, 11.648957483316694 ], [ 10.1772777347895, 8.538160273282456, 11.620755817345366 ], [ 2.2571615147881126, 3.94653484382642, 7.054648197071593 ], [ 6.2362889824859415, 1.4589093479502373, 11.784911312230415 ], [ 7.697000649023134, 3.8385302032249955, 3.120909965 ], [ 10.15289517263637, 12.48520685318434, 1.6534080400611617 ], [ 6.237176470523074, 10.995259692026687, 7.040871501794895 ], [ 4.748354656361758, 8.592503665907, 3.120909965 ], [ 2.3552097549090556, 12.484490186596478, 4.596083585978403 ], [ 7.704874242000533, 8.676791179800464, 3.120909965 ], [ 10.15289517263637, 12.48520685318434, 4.588411889938839 ], [ 4.76018738633647, 3.945161960754975, 3.120909965 ], [ 2.3552097549090556, 12.484490186596478, 1.6457363440215969 ], [ 6.237176470523074, 10.995259692026687, 11.684588288205106 ], [ 6.2362889824859415, 1.4589093479502373, 6.940548477769585 ], [ 0.0008596394580435999, 2.327569695278661, 10.830231819938838 ], [ 1.4886465795620718, 6.244109687851065, 0.799051571794894 ], [ 3.807924353099414, 4.77769105700905, 9.362729895000001 ], [ -0.0027250649959866, 10.125254320615552, 7.8875562740215965 ], [ 11.024994984847387, 6.250257631642082, 5.543091382230416 ], [ 8.537928500499204, 7.724987532558691, 9.362729895000001 ], [ 1.4886465795620718, 6.244109687851065, 5.442768358205106 ], [ 3.8905809744127455, 7.734256687124898, 9.362729895000001 ], [ 11.024994984847387, 6.250257631642082, 0.6987285477695844 ], [ 8.646180251163981, 4.788233537568384, 9.362729895000001 ], [ 0.0008596394580435999, 2.327569695278661, 7.895227970061161 ], [ -0.0027250649959866, 10.125254320615552, 10.837903515978404 ], [ 6.235905779244209, 3.118044484114624, 9.362729895000001 ], [ 9.36585988943766, 6.249725620211585, 3.120909965 ], [ 0.013504551233264, -0.013497103883592, 0 ], [ 6.21784986858067, 9.36250703080615, 9.362729895000001 ], [ 3.121388331684963, 6.2643369483231375, 3.120909965 ], [ 0.013504551233264, -0.013497103883592, 6.24181993 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.10308459, -0.05384082, 0 ], [ -0.05384082, 0.10302519, 0 ], [ 0, 0, 0.15292304 ] ]
-186.97131
-186.97131
[ [ -0.00042566, -0.0002678, 0 ], [ 0.00026756, 0.00042581, 0 ], [ -0.00463534, 0.00463278, 0 ], [ 0.00429756, 0.00000513, 0 ], [ -0.00000276, -0.00429756, 0 ], [ -0.00463534, 0.00463278, 0 ], [ 0.00440463, -0.0012662, 0 ], [ 0.00126862, -0.00440393, 0 ], [ 0.0134014, 0.00691625, -0.00960157 ], [ 0.00168007, 0.00706478, 0.0000165 ], [ 0.00412932, 0.0022485, 0.00007528 ], [ -0.0033403, -0.00248625, -0.00173671 ], [ 0.00168007, 0.00706478, -0.0000165 ], [ 0.0134014, 0.00691625, 0.00960157 ], [ -0.0033403, -0.00248625, 0.00173671 ], [ 0.00412932, 0.0022485, -0.00007528 ], [ -0.00224622, -0.00413056, 0.00007528 ], [ 0.00248441, 0.00334167, -0.00173671 ], [ -0.00706386, -0.00168397, -0.0000165 ], [ -0.00690886, -0.01340522, 0.00960157 ], [ -0.00690886, -0.01340522, -0.00960157 ], [ -0.00706386, -0.00168397, 0.0000165 ], [ 0.00248441, 0.00334167, 0.00173671 ], [ -0.00224622, -0.00413056, -0.00007528 ], [ 0.00371897, -0.00560771, 0.00169321 ], [ -0.00140006, -0.0038568, 0 ], [ 0.00109241, 0.00172153, -0.00355141 ], [ 0.00447036, -0.00082011, 0.00231897 ], [ 0.00020612, -0.00544896, 0 ], [ -0.0081218, 0.00677895, -0.00396807 ], [ -0.00966852, 0.00097552, 0 ], [ 0.00109241, 0.00172153, 0.00355141 ], [ -0.00603633, -0.00228804, 0 ], [ -0.0081218, 0.00677895, 0.00396807 ], [ 0.00447036, -0.00082011, -0.00231897 ], [ 0.00371897, -0.00560771, -0.00169321 ], [ -0.00172093, -0.00109336, 0.00355141 ], [ 0.00082258, -0.0044699, 0.00231897 ], [ -0.00098085, 0.00966798, 0 ], [ -0.00678343, 0.00811806, 0.00396807 ], [ 0.00560976, -0.00371588, 0.00169321 ], [ 0.00228471, 0.00603759, 0 ], [ 0.00082258, -0.0044699, -0.00231897 ], [ 0.00544908, -0.00020312, 0 ], [ 0.00560976, -0.00371588, -0.00169321 ], [ 0.00385603, 0.00140219, 0 ], [ -0.00172093, -0.00109336, -0.00355141 ], [ -0.00678343, 0.00811806, -0.00396807 ], [ -0.00084839, 0.00142026, 0 ], [ -0.00142073, 0.00084761, 0 ], [ 0.00417201, -0.00416971, 0 ], [ -0.00559995, -0.00283088, 0 ], [ 0.0028278, 0.00560151, 0 ], [ 0.00417201, -0.00416971, 0 ] ]
pbe
true
40
agm005266100-pbe-29
29
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48235327, 0.00023968, 0 ], [ -0.00664586, 12.4823515, 0 ], [ 0, 0, 12.48428718 ] ]
agm005266100
[ [ 6.228966644115691, 12.478949088001537, 3.121071795 ], [ 0.00019625216676329984, 6.246741822987871, 9.363215385 ], [ 6.224180873642467, 6.254960881199418, 0 ], [ 0.0120677587376871, 3.101348216293543, 3.121071795 ], [ 9.37436632162513, 12.468812651372456, 9.363215385 ], [ 6.224180873642467, 6.254960881199418, 6.24214359 ], [ 0.008684692744210201, 9.380215299643025, 3.121071795 ], [ 3.0954983258284257, 12.468732155990235, 9.363215385 ], [ 8.544856295393735, 2.2860981946234604, 0.8318988407117106 ], [ 3.9586436197837886, 10.204143203406002, 5.400904255305957 ], [ 8.52672931731797, 10.207969631497312, 5.417167161686728 ], [ 3.947187134730081, 2.291951511819307, 0.8461813646171179 ], [ 3.9586436197837886, 10.204143203406002, 0.841239334694043 ], [ 8.544856295393735, 2.2860981946234604, 5.41024474928829 ], [ 3.947187134730081, 2.291951511819307, 5.395962225382883 ], [ 8.52672931731797, 10.207969631497312, 0.8249764283132724 ], [ 2.2724428600316657, 3.950232222046838, 11.659310751686728 ], [ 10.18593360135234, 8.534140356044148, 7.088324954617119 ], [ 2.273749431233649, 8.518319334182282, 7.083382924694043 ], [ 10.194323092854622, 3.936475124847423, 11.65238833928829 ], [ 10.194323092854622, 3.936475124847423, 7.074042430711711 ], [ 2.273749431233649, 8.518319334182282, 11.643047845305958 ], [ 10.18593360135234, 8.534140356044148, 11.638105815382882 ], [ 2.2724428600316657, 3.950232222046838, 7.067120018313273 ], [ 6.23838396710469, 1.4548365118793576, 11.77406856661698 ], [ 7.685441153488613, 3.8378785347850157, 3.121071795 ], [ 10.130378268898042, 12.482430185098274, 1.6516127674499976 ], [ 6.2354233753223145, 10.981341503579536, 7.03297948784787 ], [ 4.738335892254716, 8.572089825598333, 3.121071795 ], [ 2.340797565050663, 12.481766090871835, 4.595513301563541 ], [ 7.690133461916664, 8.64810323692124, 3.121071795 ], [ 10.130378268898042, 12.482430185098274, 4.5905308225500026 ], [ 4.746565570566443, 3.9168244052767953, 3.121071795 ], [ 2.340797565050663, 12.481766090871835, 1.6466302884364599 ], [ 6.2354233753223145, 10.981341503579536, 11.69345128215213 ], [ 6.23838396710469, 1.4548365118793576, 6.95236220338302 ], [ -0.0011327401404391, 2.345328872500512, 10.832674412550004 ], [ 1.4978071707848215, 6.241111205970722, 0.79083589784787 ], [ 3.831847533041165, 4.787688406488841, 9.363215385 ], [ -0.004765549657623901, 10.134908755605826, 7.88877387843646 ], [ 11.024312348587408, 6.243405643832722, 5.53192497661698 ], [ 8.561501909390268, 7.733865726484227, 9.363215385 ], [ 1.4978071707848215, 6.241111205970722, 5.451307692152131 ], [ 3.9062326565074246, 7.739527456985634, 9.363215385 ], [ 11.024312348587408, 6.243405643832722, 0.7102186133830201 ], [ 8.64206891614978, 4.79503413969812, 9.363215385 ], [ -0.0011327401404391, 2.345328872500512, 7.893756357449998 ], [ -0.004765549657623901, 10.134908755605826, 10.83765689156354 ], [ 6.242958810416276, 3.119987923904723, 9.363215385 ], [ 9.359163713073562, 6.237912267161071, 3.121071795 ], [ 12.481784146309646, 0.0008084898356373999, 0 ], [ 6.236937267984153, 9.360558852150938, 9.363215385 ], [ 3.118590411121644, 6.240491372814897, 3.121071795 ], [ 12.481784146309646, 0.0008084898356373999, 6.24214359 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.38228187, -0.01166231, 0 ], [ -0.01166231, 0.382269, 0 ], [ 0, 0, 0.41883063 ] ]
-186.946338
-186.946338
[ [ -0.01685127, -0.0138536, 0 ], [ 0.0138443, 0.01685891, 0 ], [ -0.03761287, 0.03759213, 0 ], [ 0.03650684, -0.04589788, 0 ], [ 0.04591802, -0.03648152, 0 ], [ -0.03761287, 0.03759213, 0 ], [ 0.03660312, 0.04478631, 0 ], [ -0.04476612, -0.03662782, 0 ], [ 0.02537402, -0.02205047, 0.01064217 ], [ 0.00016922, -0.00002623, 0.00094714 ], [ 0.00773785, 0.0292901, 0.01887881 ], [ -0.01860887, 0.00733888, 0.0340545 ], [ 0.00016922, -0.00002623, -0.00094714 ], [ 0.02537402, -0.02205047, -0.01064217 ], [ -0.01860887, 0.00733888, -0.0340545 ], [ 0.00773785, 0.0292901, -0.01887881 ], [ -0.02928582, -0.007754, 0.01887881 ], [ -0.00734914, 0.01860482, 0.0340545 ], [ 0.00002632, -0.0001692, -0.00094714 ], [ 0.02206447, -0.02536186, -0.01064217 ], [ 0.02206447, -0.02536186, 0.01064217 ], [ 0.00002632, -0.0001692, 0.00094714 ], [ -0.00734914, 0.01860482, -0.0340545 ], [ -0.02928582, -0.007754, -0.01887881 ], [ -0.00657079, -0.02536224, 0.03874657 ], [ -0.02094624, -0.0284021, 0 ], [ 0.03084081, -0.00397556, 0.01315414 ], [ -0.00477039, -0.0097522, 0.01329331 ], [ -0.01320926, -0.00090669, 0 ], [ -0.01006153, -0.00613582, -0.00946431 ], [ -0.01656658, 0.04724334, 0 ], [ 0.03084081, -0.00397556, -0.01315414 ], [ -0.00771533, 0.02819446, 0 ], [ -0.01006153, -0.00613582, 0.00946431 ], [ -0.00477039, -0.0097522, -0.01329331 ], [ -0.00657079, -0.02536224, -0.03874657 ], [ 0.00399257, -0.03083861, -0.01315414 ], [ 0.00974956, 0.00477577, 0.01329331 ], [ -0.04725247, 0.01654052, 0 ], [ 0.00613027, 0.01006491, 0.00946431 ], [ 0.02535861, 0.00658478, 0.03874657 ], [ -0.02819871, 0.00769978, 0 ], [ 0.00974956, 0.00477577, -0.01329331 ], [ 0.00089941, 0.01320976, 0 ], [ 0.02535861, 0.00658478, -0.03874657 ], [ 0.02839054, 0.0209619, 0 ], [ 0.00399257, -0.03083861, 0.01315414 ], [ 0.00613027, 0.01006491, -0.00946431 ], [ -0.00570093, -0.00185858, 0 ], [ 0.00185543, 0.00570195, 0 ], [ 0.00352703, -0.00352509, 0 ], [ -0.00593257, -0.00170244, 0 ], [ 0.00169917, 0.00593351, 0 ], [ 0.00352703, -0.00352509, 0 ] ]
pbe
true
40
agm005266100-pbe-3
3
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48833856, -0.00065104, 0 ], [ -0.00753987, 12.4883363, 0 ], [ 0, 0, 12.4840313 ] ]
agm005266100
[ [ 6.229305127115272, 12.482008018757842, 3.121007825 ], [ 0.0022287851008734004, 6.251495743019187, 9.363023475 ], [ 6.143882304635739, 6.340306444205298, 0 ], [ 0.08443736547304741, 3.0477152810334047, 3.121007825 ], [ 9.43313044987071, 12.40156672355648, 9.363023475 ], [ 6.143882304635739, 6.340306444205298, 6.24201565 ], [ 0.08348988632786941, 9.43693730358637, 3.121007825 ], [ 3.0439088763026465, 12.39898977336562, 9.363023475 ], [ 8.559478274743235, 2.2779555037947508, 0.8359227460679679 ], [ 3.9664244481658777, 10.209064773746045, 5.407298486834673 ], [ 8.535393068202549, 10.228376700241967, 5.429350030042367 ], [ 3.94782087389678, 2.3054226132497333, 0.863108596828413 ], [ 3.9664244481658777, 10.209064773746045, 0.8347171631653271 ], [ 8.559478274743235, 2.2779555037947508, 5.406092903932032 ], [ 3.94782087389678, 2.3054226132497333, 5.378907053171587 ], [ 8.535393068202549, 10.228376700241967, 0.8126656199576329 ], [ 2.257131847488578, 3.946651303360377, 11.671365680042367 ], [ 10.177554128336304, 8.538593267426538, 7.105124246828414 ], [ 2.2739234319008688, 8.515629880810714, 7.076732813165326 ], [ 10.20756512079001, 3.926951719963846, 11.648108553932031 ], [ 10.20756512079001, 3.926951719963846, 7.077938396067968 ], [ 2.2739234319008688, 8.515629880810714, 11.649314136834674 ], [ 10.177554128336304, 8.538593267426538, 11.620922703171587 ], [ 2.257131847488578, 3.946651303360377, 7.054681269957633 ], [ 6.236425783015191, 1.458723883397223, 11.785542008665594 ], [ 7.697303216344863, 3.838267787452561, 3.121007825 ], [ 10.153033972214791, 12.485494395252042, 1.653504078190289 ], [ 6.237084720034918, 10.995647372150565, 7.041163810546619 ], [ 4.748377432555702, 8.592261938236344, 3.121007825 ], [ 2.35472644300584, 12.48504423548695, 4.59612720542365 ], [ 7.705009391059419, 8.677210442809473, 3.121007825 ], [ 10.153033972214791, 12.485494395252042, 4.588511571809711 ], [ 4.760354122800661, 3.9452795900850117, 3.121007825 ], [ 2.35472644300584, 12.48504423548695, 1.64588844457635 ], [ 6.237084720034918, 10.995647372150565, 11.68488313945338 ], [ 6.236425783015191, 1.458723883397223, 6.940504941334405 ], [ 0.0009068204585574004, 2.327765571998978, 10.83052722180971 ], [ 1.4885934970584045, 6.244536059064944, 0.799148160546619 ], [ 3.807839811935137, 4.7778905100279365, 9.363023475 ], [ -0.0029447302260905994, 10.126072162530996, 7.88790409457635 ], [ 11.025515172010472, 6.250455763480834, 5.543526358665594 ], [ 8.538145611303015, 7.725155562615764, 9.363023475 ], [ 1.4885934970584045, 6.244536059064944, 5.4428674894533815 ], [ 3.8911573632425758, 7.734568877878385, 9.363023475 ], [ 11.025515172010472, 6.250455763480834, 0.698489291334406 ], [ 8.646777480526875, 4.78826594607001, 9.363023475 ], [ 0.0009068204585574004, 2.327765571998978, 7.89551972819029 ], [ -0.0029447302260905994, 10.126072162530996, 10.83814285542365 ], [ 6.236141621400153, 3.1179149654376026, 9.363023475 ], [ 9.366324185540337, 6.249824680369666, 3.121007825 ], [ 0.013455811810992601, -0.0134483913474588, 0 ], [ 6.218059030625821, 9.362945556760184, 9.363023475 ], [ 3.1212845691870807, 6.264462378224677, 3.121007825 ], [ 0.013455811810992601, -0.0134483913474588, 6.24201565 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.05497114, -0.02899918, 0 ], [ -0.02899918, 0.05493915, 0 ], [ 0, 0, 0.11927182 ] ]
-186.97135
-186.97135
[ [ -0.00096034, -0.00079577, 0 ], [ 0.00079524, 0.00096078, 0 ], [ -0.00422118, 0.00421885, 0 ], [ 0.00408075, 0.00040869, 0 ], [ -0.00040644, -0.00408097, 0 ], [ -0.00422118, 0.00421885, 0 ], [ 0.00410671, -0.00172042, 0 ], [ 0.00172269, -0.00410576, 0 ], [ 0.01074568, 0.00424896, -0.00761573 ], [ 0.00080285, 0.0064723, -0.00126954 ], [ 0.00242959, 0.00145493, 0.0001577 ], [ -0.00315921, -0.00298054, -0.00163113 ], [ 0.00080285, 0.0064723, 0.00126954 ], [ 0.01074568, 0.00424896, 0.00761573 ], [ -0.00315921, -0.00298054, 0.00163113 ], [ 0.00242959, 0.00145493, -0.0001577 ], [ -0.00145359, -0.00243039, 0.0001577 ], [ 0.00297879, 0.00316086, -0.00163113 ], [ -0.00647185, -0.00080642, 0.00126954 ], [ -0.00424303, -0.01074802, 0.00761573 ], [ -0.00424303, -0.01074802, -0.00761573 ], [ -0.00647185, -0.00080642, -0.00126954 ], [ 0.00297879, 0.00316086, 0.00163113 ], [ -0.00145359, -0.00243039, -0.0001577 ], [ 0.00291281, -0.004927, 0.00201406 ], [ -0.00114974, -0.0031069, 0 ], [ 0.00074205, 0.00198829, -0.00416769 ], [ 0.00408411, -0.00157906, 0.00176958 ], [ 0.00042391, -0.00434413, 0 ], [ -0.00689999, 0.00488686, -0.00342199 ], [ -0.00956348, 0.00022601, 0 ], [ 0.00074205, 0.00198829, 0.00416769 ], [ -0.00618481, -0.00158392, 0 ], [ -0.00689999, 0.00488686, 0.00342199 ], [ 0.00408411, -0.00157906, -0.00176958 ], [ 0.00291281, -0.004927, -0.00201406 ], [ -0.00198789, -0.00074314, 0.00416769 ], [ 0.00158131, -0.00408324, 0.00176958 ], [ -0.00023129, 0.00956336, 0 ], [ -0.00489067, 0.00689729, 0.00342199 ], [ 0.00492861, -0.00291009, 0.00201406 ], [ 0.00158051, 0.00618568, 0 ], [ 0.00158131, -0.00408324, -0.00176958 ], [ 0.00434436, -0.00042152, 0 ], [ 0.00492861, -0.00291009, -0.00201406 ], [ 0.00310626, 0.00115146, 0 ], [ -0.00198789, -0.00074314, -0.00416769 ], [ -0.00489067, 0.00689729, -0.00342199 ], [ -0.00191062, 0.00186203, 0 ], [ -0.00186309, 0.00190959, 0 ], [ 0.00438863, -0.00438621, 0 ], [ -0.0051172, -0.00269541, 0 ], [ 0.00269258, 0.00511869, 0 ], [ 0.00438863, -0.00438621, 0 ] ]
pbe
true
40
agm005266100-pbe-30
30
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48849183, -0.00072245, 0 ], [ -0.00761137, 12.48848953, 0 ], [ 0, 0, 12.48412694 ] ]
agm005266100
[ [ 6.229236435184047, 12.48206707014082, 3.121031735 ], [ 0.0022514679815600997, 6.251646217196755, 9.363095205 ], [ 6.14411901692408, 6.340151634863038, 0 ], [ 0.084281980566807, 3.0477483193578556, 3.121031735 ], [ 9.433179095733257, 12.401803908884956, 9.363095205 ], [ 6.14411901692408, 6.340151634863038, 6.24206347 ], [ 0.0832728480860805, 9.437059711384743, 3.121031735 ], [ 3.043868118398887, 12.39928855992673, 9.363095205 ], [ 8.559633336924296, 2.2779802115498056, 0.8358813358549781 ], [ 3.9664265120968807, 10.20913360457444, 5.407337789775857 ], [ 8.53544632181348, 10.228465727703478, 5.429437690650123 ], [ 3.947796941567638, 2.305436941314568, 0.8631633978220377 ], [ 3.9664265120968807, 10.20913360457444, 0.8347256802241424 ], [ 8.559633336924296, 2.2779802115498056, 5.406182134145022 ], [ 3.947796941567638, 2.305436941314568, 5.378900072177962 ], [ 8.53544632181348, 10.228465727703478, 0.8126257793498769 ], [ 2.257124622676505, 3.946679816572945, 11.671501160650124 ], [ 10.177621558692385, 8.538699011024674, 7.105226867822037 ], [ 2.273936373483431, 8.515709594630698, 7.076789150224142 ], [ 10.207622272213593, 3.926878463581452, 11.648245604145021 ], [ 10.207622272213593, 3.926878463581452, 7.077944805854978 ], [ 2.273936373483431, 8.515709594630698, 11.649401259775857 ], [ 10.177621558692385, 8.538699011024674, 11.620963542177961 ], [ 2.257124622676505, 3.946679816572945, 7.0546892493498765 ], [ 6.236459154163972, 1.4586785224036163, 11.785696091436959 ], [ 7.697377151162268, 3.8382036717227126, 3.121031735 ], [ 10.153067844648065, 12.485564646386946, 1.6535276068537759 ], [ 6.237062304854886, 10.995742094856965, 7.041235230587907 ], [ 4.7483829154155845, 8.59220281233971, 3.121031735 ], [ 2.3546082757408717, 12.485179552265905, 4.596137822563798 ], [ 7.705042323636985, 8.677312916309328, 3.121031735 ], [ 10.153067844648065, 12.485564646386946, 4.588535863146223 ], [ 4.760394977355547, 3.945308384839139, 3.121031735 ], [ 2.3546082757408717, 12.485179552265905, 1.6459256474362016 ], [ 6.237062304854886, 10.995742094856965, 11.684955179412091 ], [ 6.236459154163972, 1.4586785224036163, 6.940494318563039 ], [ 0.0009183618822460997, 2.327813475831944, 10.830599333146225 ], [ 1.4885805342206655, 6.244640237471965, 0.7991717605879082 ], [ 3.80781912958587, 4.777939337493399, 9.363095205 ], [ -0.0029983417167598002, 10.126272069782289, 7.887989117436201 ], [ 11.025642324066299, 6.250504237013203, 5.54363262143696 ], [ 8.53819861098929, 7.7251965106802105, 9.363095205 ], [ 1.4885805342206655, 6.244640237471965, 5.442891709412092 ], [ 3.8912982638337517, 7.734645244097695, 9.363095205 ], [ 11.025642324066299, 6.250504237013203, 0.6984308485630394 ], [ 8.6469234102207, 4.788273865312808, 9.363095205 ], [ 0.0009183618822460997, 2.327813475831944, 7.895591076853775 ], [ -0.0029983417167598002, 10.126272069782289, 10.838201292563797 ], [ 6.236199224880705, 3.1178833375151216, 9.363095205 ], [ 9.366437617817141, 6.249848913272568, 3.121031735 ], [ 0.013443807666687999, -0.0134363938165632, 0 ], [ 6.218110138607646, 9.363052577452375, 9.363095205 ], [ 3.121259348989754, 6.264493027410639, 3.121031735 ], [ 0.013443807666687999, -0.0134363938165632, 6.24206347 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.05816258, -0.02284164, 0 ], [ -0.02284164, 0.05813738, 0 ], [ 0, 0, 0.12622728 ] ]
-186.971354
-186.971354
[ [ -0.00064102, -0.00046062, 0 ], [ 0.00046026, 0.00064128, 0 ], [ -0.0040182, 0.00401598, 0 ], [ 0.00389506, 0.00040176, 0 ], [ -0.00039961, -0.00389528, 0 ], [ -0.0040182, 0.00401598, 0 ], [ 0.00384984, -0.00172417, 0 ], [ 0.00172629, -0.00384889, 0 ], [ 0.01096399, 0.00476356, -0.00752033 ], [ 0.00108506, 0.00657049, -0.00083347 ], [ 0.00317069, 0.00114766, 0.00085229 ], [ -0.00251763, -0.0013105, -0.00245673 ], [ 0.00108506, 0.00657049, 0.00083347 ], [ 0.01096399, 0.00476356, 0.00752033 ], [ -0.00251763, -0.0013105, 0.00245673 ], [ 0.00317069, 0.00114766, -0.00085229 ], [ -0.00114591, -0.00317132, 0.00085229 ], [ 0.00130911, 0.00251835, -0.00245673 ], [ -0.00656989, -0.00108869, 0.00083347 ], [ -0.00475751, -0.01096661, 0.00752033 ], [ -0.00475751, -0.01096661, -0.00752033 ], [ -0.00656989, -0.00108869, -0.00083347 ], [ 0.00130911, 0.00251835, 0.00245673 ], [ -0.00114591, -0.00317132, -0.00085229 ], [ 0.00525777, -0.00245291, 0.00010206 ], [ 0.00072586, -0.00133769, 0 ], [ 0.0012855, 0.0045301, -0.00539118 ], [ 0.00682381, -0.00072497, 0.00220092 ], [ 0.00220724, -0.00428255, 0 ], [ -0.00773146, 0.00713727, -0.00282572 ], [ -0.00790705, -0.00246328, 0 ], [ 0.0012855, 0.0045301, 0.00539118 ], [ -0.00548282, -0.0015264, 0 ], [ -0.00773146, 0.00713727, 0.00282572 ], [ 0.00682381, -0.00072497, -0.00220092 ], [ 0.00525777, -0.00245291, -0.00010206 ], [ -0.00452939, -0.00128799, 0.00539118 ], [ 0.00072873, -0.00682341, 0.00220092 ], [ 0.00245892, 0.00790841, 0 ], [ -0.00714154, 0.00772752, 0.00282572 ], [ 0.00245581, -0.00525641, 0.00010206 ], [ 0.00152338, 0.00548367, 0 ], [ 0.00072873, -0.00682341, -0.00220092 ], [ 0.00428377, -0.00220488, 0 ], [ 0.00245581, -0.00525641, -0.00010206 ], [ 0.00133809, -0.00072512, 0 ], [ -0.00452939, -0.00128799, -0.00539118 ], [ -0.00714154, 0.00772752, -0.00282572 ], [ -0.00007877, 0.00266855, 0 ], [ -0.0026686, 0.00007729, 0 ], [ 0.00287969, -0.00287811, 0 ], [ -0.00339971, -0.0030135, 0 ], [ 0.00301162, 0.00340137, 0 ], [ 0.00287969, -0.00287811, 0 ] ]
pbe
true
40
agm005266100-pbe-31
31
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48849499, -0.00060878, 0 ], [ -0.0074977, 12.48849276, 0 ], [ 0, 0, 12.48656366 ] ]
agm005266100
[ [ 6.230047652896018, 12.482682895069143, 3.121640915 ], [ 0.0017529270461803, 6.250951558024788, 9.364922745 ], [ 6.14176418291843, 6.342622003106986, 0 ], [ 0.0861122848633675, 3.0478288559510003, 3.121640915 ], [ 9.433216400555859, 12.400090460820584, 9.364922745 ], [ 6.14176418291843, 6.342622003106986, 6.24328183 ], [ 0.08541389165815828, 9.436824332082272, 3.121640915 ], [ 3.0442215142120084, 12.39726454780097, 9.364922745 ], [ 8.560066495144852, 2.2780482127672426, 0.835809990068505 ], [ 3.9665044938509317, 10.210151877310619, 5.408334411749128 ], [ 8.535775131621305, 10.228529748196964, 5.430107482534343 ], [ 3.948184218923761, 2.3052596624091826, 0.8625997875353985 ], [ 3.9665044938509317, 10.210151877310619, 0.8349474182508723 ], [ 8.560066495144852, 2.2780482127672426, 5.407471839931495 ], [ 3.948184218923761, 2.3052596624091826, 5.380682042464601 ], [ 8.535775131621305, 10.228529748196964, 0.813174347465657 ], [ 2.2571776183437153, 3.9464678679538157, 11.673389312534342 ], [ 10.177915881991595, 8.538428729536156, 7.105881617535398 ], [ 2.273034979324111, 8.515747950308576, 7.078229248250873 ], [ 10.207671340070274, 3.926562163234941, 11.650753669931495 ], [ 10.207671340070274, 3.926562163234941, 7.079091820068505 ], [ 2.273034979324111, 8.515747950308576, 11.651616241749126 ], [ 10.177915881991595, 8.538428729536156, 11.623963872464602 ], [ 2.2571776183437153, 3.9464678679538157, 7.056456177465657 ], [ 6.237337813874766, 1.4587820870695511, 11.787351182283883 ], [ 7.6974696505680065, 3.8388354778070575, 3.121640915 ], [ 10.153506102080211, 12.48635195507653, 1.6532197799276338 ], [ 6.2381921630992805, 10.995777991226436, 7.042642167222962 ], [ 4.748711998009734, 8.593244746670834, 3.121640915 ], [ 2.3547532962235787, 12.485936481111557, 4.597014568718254 ], [ 7.704483738278134, 8.676736843752112, 3.121640915 ], [ 10.153506102080211, 12.48635195507653, 4.5900620500723655 ], [ 4.759853263538211, 3.9451278666926295, 3.121640915 ], [ 2.3547532962235787, 12.485936481111557, 1.646267261281746 ], [ 6.2381921630992805, 10.995777991226436, 11.687203322777037 ], [ 6.237337813874766, 1.4587820870695511, 6.942494307716116 ], [ 0.0002481309279753999, 2.3274916799967587, 10.833343880072366 ], [ 1.4886620966551465, 6.243627257502815, 0.7993603372229624 ], [ 3.8085117279108687, 4.778615137261957, 9.364922745 ], [ -0.0036383534886427005, 10.126243532167168, 7.889549091281745 ], [ 11.025656074076815, 6.249742416868537, 5.544069352283885 ], [ 8.538495661921267, 7.725855221767356, 9.364922745 ], [ 1.4886620966551465, 6.243627257502815, 5.443921492777037 ], [ 3.890373345540878, 7.734432485236507, 9.364922745 ], [ 11.025656074076815, 6.249742416868537, 0.6992124777161154 ], [ 8.646408486414837, 4.788297913446404, 9.364922745 ], [ 0.0002481309279753999, 2.3274916799967587, 7.896501609927634 ], [ -0.0036383534886427005, 10.126243532167168, 10.840296398718253 ], [ 6.2362326916719315, 3.118549362247932, 9.364922745 ], [ 9.365888442589512, 6.249931975888298, 3.121640915 ], [ 0.013845934780300702, -0.0138382991793662, 0 ], [ 6.2175783551785475, 9.362535459358616, 9.364922745 ], [ 3.1218930082549696, 6.265141993698494, 3.121640915 ], [ 0.013845934780300702, -0.0138382991793662, 6.24328183 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.02834967, -0.041051, 0 ], [ -0.041051, 0.02830438, 0 ], [ 0, 0, -0.05254868 ] ]
-186.971554
-186.971554
[ [ -0.00087378, -0.00031009, 0 ], [ 0.00030961, 0.00087395, 0 ], [ -0.00350044, 0.00349851, 0 ], [ 0.00325455, 0.00060523, 0 ], [ -0.00060343, -0.00325488, 0 ], [ -0.00350044, 0.00349851, 0 ], [ 0.00357761, -0.00142097, 0 ], [ 0.00142295, -0.00357682, 0 ], [ 0.00561803, 0.00635405, -0.00354962 ], [ 0.00116965, 0.00352849, 0.00204858 ], [ 0.00311193, 0.00025528, -0.00262177 ], [ -0.00031953, -0.00099785, -0.00164539 ], [ 0.00116965, 0.00352849, -0.00204858 ], [ 0.00561803, 0.00635405, 0.00354962 ], [ -0.00031953, -0.00099785, 0.00164539 ], [ 0.00311193, 0.00025528, 0.00262177 ], [ -0.00025357, -0.00311207, -0.00262177 ], [ 0.00099767, 0.00032008, -0.00164539 ], [ -0.00352784, -0.0011716, -0.00204858 ], [ -0.00635095, -0.00562154, 0.00354962 ], [ -0.00635095, -0.00562154, -0.00354962 ], [ -0.00352784, -0.0011716, 0.00204858 ], [ 0.00099767, 0.00032008, 0.00164539 ], [ -0.00025357, -0.00311207, 0.00262177 ], [ 0.00162063, -0.00399401, 0.00252228 ], [ -0.00317012, -0.00763957, 0 ], [ 0.00158973, -0.0014847, 0.00325773 ], [ 0.00056001, -0.00297677, 0.00208477 ], [ -0.00450901, -0.0016986, 0 ], [ -0.00576888, 0.00373608, -0.00442243 ], [ -0.0056074, 0.00492129, 0 ], [ 0.00158973, -0.0014847, -0.00325773 ], [ -0.00448676, -0.00337442, 0 ], [ -0.00576888, 0.00373608, 0.00442243 ], [ 0.00056001, -0.00297677, -0.00208477 ], [ 0.00162063, -0.00399401, -0.00252228 ], [ 0.00148557, -0.00158891, -0.00325773 ], [ 0.00297708, -0.00055837, 0.00208477 ], [ -0.00492438, 0.00560469, 0 ], [ -0.00373926, 0.00576681, 0.00442243 ], [ 0.0039949, -0.00161843, 0.00252228 ], [ 0.00337194, 0.00448862, 0 ], [ 0.00297708, -0.00055837, -0.00208477 ], [ 0.00169612, 0.00450995, 0 ], [ 0.0039949, -0.00161843, -0.00252228 ], [ 0.00763782, 0.00317434, 0 ], [ 0.00148557, -0.00158891, 0.00325773 ], [ -0.00373926, 0.00576681, -0.00442243 ], [ -0.00190468, -0.00030474, 0 ], [ 0.00030369, 0.00190484, 0 ], [ 0.00452381, -0.00452132, 0 ], [ -0.00602009, -0.00215157, 0 ], [ 0.00214825, 0.00602128, 0 ], [ 0.00452381, -0.00452132, 0 ] ]
pbe
true
40
agm005266100-pbe-32
32
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48849599, -0.00057286, 0 ], [ -0.00746179, 12.48849378, 0 ], [ 0, 0, 12.48733359 ] ]
agm005266100
[ [ 6.230303988914024, 12.482877433461686, 3.1218333975 ], [ 0.0015954449913270002, 6.250732045202517, 9.3655001925 ], [ 6.141020160489573, 6.343402529979672, 0 ], [ 0.08669051635630061, 3.047854183806805, 3.1218333975 ], [ 9.433228301782309, 12.399549153138107, 9.3655001925 ], [ 6.141020160489573, 6.343402529979672, 6.243666795 ], [ 0.0860903560286663, 9.436749904518692, 3.1218333975 ], [ 3.0443332251301767, 12.39662505745222, 9.3655001925 ], [ 8.560203364900776, 2.278069645824361, 0.8357874767922439 ], [ 3.9665291158460936, 10.210473602620956, 5.408649287196916 ], [ 8.535879038468066, 10.22855002864363, 5.430319181542322 ], [ 3.9483065983826933, 2.305203767483062, 0.8624217106063548 ], [ 3.9665291158460936, 10.210473602620956, 0.8350175078030844 ], [ 8.560203364900776, 2.278069645824361, 5.4078793182077565 ], [ 3.9483065983826933, 2.305203767483062, 5.381245084393646 ], [ 8.535879038468066, 10.22855002864363, 0.8133476134576779 ], [ 2.2571943118327553, 3.9464008820742236, 11.673985976542323 ], [ 10.178008757438052, 8.538343319126673, 7.106088505606356 ], [ 2.2727501808049695, 8.515760083066994, 7.078684302803085 ], [ 10.207686899025207, 3.9264622198266044, 11.651546113207758 ], [ 10.207686899025207, 3.9264622198266044, 7.079454271792243 ], [ 2.2727501808049695, 8.515760083066994, 11.652316082196917 ], [ 10.178008757438052, 8.538343319126673, 11.624911879393645 ], [ 2.2571943118327553, 3.9464008820742236, 7.057014408457678 ], [ 6.237615373823813, 1.4588147479070332, 11.787874205083199 ], [ 7.6974988095361425, 3.839035023865278, 3.1218333975 ], [ 10.153644471713411, 12.486600619586454, 1.6531224207385447 ], [ 6.23854911205382, 10.995789342908685, 7.043086660938072 ], [ 4.748815952749905, 8.593574078040929, 3.1218333975 ], [ 2.354799116077792, 12.48617558177826, 4.597291655220141 ], [ 7.704307239823336, 8.676554925417804, 3.1218333975 ], [ 10.153644471713411, 12.486600619586454, 4.590544374261456 ], [ 4.759682200342529, 3.945070960000634, 3.1218333975 ], [ 2.354799116077792, 12.48617558177826, 1.64637513977986 ], [ 6.23854911205382, 10.995789342908685, 11.687913724061929 ], [ 6.237615373823813, 1.4588147479070332, 6.943126179916801 ], [ 0.000036460657836900065, 2.3273901036229203, 10.834211169261456 ], [ 1.488687856765676, 6.24330723393327, 0.7994198659380715 ], [ 3.808730464819254, 4.7788286693644695, 9.3655001925 ], [ -0.003840516866388, 10.12623451095059, 7.89004193477986 ], [ 11.025660481091728, 6.249501777749049, 5.5442074100831995 ], [ 8.53858938790356, 7.726063253274037, 9.3655001925 ], [ 1.488687856765676, 6.24330723393327, 5.444246929061928 ], [ 3.8900809852908065, 7.734365282277193, 9.3655001925 ], [ 11.025660481091728, 6.249501777749049, 0.6994593849168009 ], [ 8.646245872352562, 4.788305581391171, 9.3655001925 ], [ 0.000036460657836900065, 2.3273901036229203, 7.896789215738544 ], [ -0.003840516866388, 10.12623451095059, 10.84095845022014 ], [ 6.236243293290787, 3.118759757175971, 9.3655001925 ], [ 9.365714968306202, 6.249958195761487, 3.1218333975 ], [ 0.013973104949173799, -0.0139653992075144, 0 ], [ 6.217410314711761, 9.362372175147646, 9.3655001925 ], [ 3.122093114594988, 6.26534705703892, 3.1218333975 ], [ 0.013973104949173799, -0.0139653992075144, 6.243666795 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.03791744, -0.0466143, 0 ], [ -0.0466143, 0.03786602, 0 ], [ 0, 0, -0.0850744 ] ]
-186.971581
-186.971581
[ [ -0.00068505, 0.00003398, 0 ], [ -0.00003436, 0.00068504, 0 ], [ -0.00360394, 0.00360195, 0 ], [ 0.00334513, 0.00062848, 0 ], [ -0.00062664, -0.00334548, 0 ], [ -0.00360394, 0.00360195, 0 ], [ 0.00375928, -0.00133992, 0 ], [ 0.00134199, -0.00375854, 0 ], [ 0.00373852, 0.00788359, -0.0022648 ], [ 0.00082513, 0.00307301, 0.00331711 ], [ 0.0043665, -0.00040196, -0.00427603 ], [ 0.00100257, -0.00058843, -0.00219206 ], [ 0.00082513, 0.00307301, -0.00331711 ], [ 0.00373852, 0.00788359, 0.0022648 ], [ 0.00100257, -0.00058843, 0.00219206 ], [ 0.0043665, -0.00040196, 0.00427603 ], [ 0.00040437, -0.00436628, -0.00427603 ], [ 0.00058899, -0.00100225, -0.00219206 ], [ -0.00307256, -0.00082683, -0.00331711 ], [ -0.00788152, -0.00374287, 0.0022648 ], [ -0.00788152, -0.00374287, -0.0022648 ], [ -0.00307256, -0.00082683, 0.00331711 ], [ 0.00058899, -0.00100225, 0.00219206 ], [ 0.00040437, -0.00436628, 0.00427603 ], [ 0.00048948, -0.00322458, 0.00294376 ], [ -0.00402736, -0.00957147, 0 ], [ 0.00167783, -0.00346828, 0.0064925 ], [ -0.0011251, -0.0028517, 0.00243687 ], [ -0.00609424, -0.00141397, 0 ], [ -0.00551287, 0.00312585, -0.00440176 ], [ -0.0030592, 0.00650406, 0 ], [ 0.00167783, -0.00346828, -0.0064925 ], [ -0.00278195, -0.00432519, 0 ], [ -0.00551287, 0.00312585, 0.00440176 ], [ -0.0011251, -0.0028517, -0.00243687 ], [ 0.00048948, -0.00322458, -0.00294376 ], [ 0.00346921, -0.00167591, -0.0064925 ], [ 0.00285108, 0.00112667, 0.00243687 ], [ -0.00650575, 0.00305561, 0 ], [ -0.00312889, 0.00551115, 0.00440176 ], [ 0.00322485, -0.00048771, 0.00294376 ], [ 0.00432365, 0.00278433, 0 ], [ 0.00285108, 0.00112667, -0.00243687 ], [ 0.0014106, 0.00609502, 0 ], [ 0.00322485, -0.00048771, -0.00294376 ], [ 0.00956925, 0.00403264, 0 ], [ 0.00346921, -0.00167591, 0.0064925 ], [ -0.00312889, 0.00551115, -0.00440176 ], [ -0.0024388, -0.00137202, 0 ], [ 0.00137068, 0.00243956, 0 ], [ 0.00473171, -0.0047291, 0 ], [ -0.0061525, -0.00119794, 0 ], [ 0.00119455, 0.00615316, 0 ], [ 0.00473171, -0.0047291, 0 ] ]
pbe
true
40
agm005266100-pbe-33
33
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48849799, -0.00050103, 0 ], [ -0.00738995, 12.48849581, 0 ], [ 0, 0, 12.48887345 ] ]
agm005266100
[ [ 6.230816559192166, 12.483266499144113, 3.1222183625 ], [ 0.0012804869366370999, 6.250293136296054, 9.3666550875 ], [ 6.139532013620106, 6.344963685833233, 0 ], [ 0.0878472345478388, 3.0479050966058407, 3.1222183625 ], [ 9.433251864632561, 12.398466269817655, 9.3666550875 ], [ 6.139532013620106, 6.344963685833233, 6.244436725 ], [ 0.0874432988188206, 9.436601177813683, 3.1222183625 ], [ 3.0445565307670264, 12.395346065374012, 9.3666550875 ], [ 8.56047710799171, 2.278112630378788, 0.835742422845612 ], [ 3.9665783815262685, 10.21111704195166, 5.409279031209317 ], [ 8.536086743605098, 10.228590575782492, 5.430742409120487 ], [ 3.9485513600321123, 2.305091724810521, 0.8620654711936461 ], [ 3.9665783815262685, 10.21111704195166, 0.8351576937906829 ], [ 8.56047710799171, 2.278112630378788, 5.408694302154387 ], [ 3.9485513600321123, 2.305091724810521, 5.382371253806354 ], [ 8.536086743605098, 10.228590575782492, 0.8136943158795129 ], [ 2.257227703786017, 3.946267030282881, 11.675179134120487 ], [ 10.178194769816786, 8.538172484413689, 7.106502196193646 ], [ 2.272180597339988, 8.5157843346032, 7.079594418790682 ], [ 10.2077178961037, 3.926262321689817, 11.653131027154387 ], [ 10.2077178961037, 3.926262321689817, 7.0801791478456115 ], [ 2.272180597339988, 8.5157843346032, 11.653715756209317 ], [ 10.178194769816786, 8.538172484413689, 11.626807978806355 ], [ 2.257227703786017, 3.946267030282881, 7.058131040879513 ], [ 6.238170621326835, 1.458880068129055, 11.788920050401549 ], [ 7.697557261422525, 3.839434356897128, 3.1222183625 ], [ 10.153921484417681, 12.487098182093975, 1.652927878409338 ], [ 6.23926302759959, 10.995812038069007, 7.043975777045079 ], [ 4.749023881613671, 8.594232481841127, 3.1222183625 ], [ 2.35489077977848, 12.4866537715051, 4.5978457009791915 ], [ 7.703954253326041, 8.676190822269087, 3.1222183625 ], [ 10.153921484417681, 12.487098182093975, 4.591508846590662 ], [ 4.759339829335401, 3.944956886694898, 3.1222183625 ], [ 2.35489077977848, 12.4866537715051, 1.6465910240208081 ], [ 6.23926302759959, 10.995812038069007, 11.689334397954921 ], [ 6.238170621326835, 1.458880068129055, 6.944390124598451 ], [ -0.00038712763861070004, 2.3271866954317684, 10.835945571590662 ], [ 1.4887393813837846, 6.2426671805704785, 0.7995390520450796 ], [ 3.8091681996467797, 4.77925573031363, 9.3666550875 ], [ -0.004244827686340599, 10.126216456411335, 7.891027749020807 ], [ 11.02566930048898, 6.2490203604034384, 5.544483325401548 ], [ 8.538777105053025, 7.726479554332917, 9.3666550875 ], [ 1.4887393813837846, 6.2426671805704785, 5.44489767295492 ], [ 3.88949652543186, 7.734230861563056, 9.3666550875 ], [ 11.02566930048898, 6.2490203604034384, 0.6999533995984519 ], [ 8.645920401812003, 4.788320778581222, 9.3666550875 ], [ -0.00038712763861070004, 2.3271866954317684, 7.897364603409338 ], [ -0.004244827686340599, 10.126216456411335, 10.842282425979192 ], [ 6.2362645046929135, 3.119180789424776, 9.3666550875 ], [ 9.365367779865561, 6.250010619693348, 3.1222183625 ], [ 0.014227193214087, -0.014219347352181999, 0 ], [ 6.217074245686241, 9.362045341012166, 9.3666550875 ], [ 3.1224935905411537, 6.265757179425127, 3.1222183625 ], [ 0.014227193214087, -0.014219347352181999, 6.244436725 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.01614358, -0.05824017, 0 ], [ -0.05824017, 0.01607933, 0 ], [ 0, 0, -0.20367373 ] ]
-186.971573
-186.971573
[ [ -0.00142568, -0.00046043, 0 ], [ 0.00045965, 0.00142594, 0 ], [ -0.00222944, 0.00222821, 0 ], [ 0.00210744, 0.00068804, 0 ], [ -0.00068688, -0.00210782, 0 ], [ -0.00222944, 0.00222821, 0 ], [ 0.00283715, -0.00055639, 0 ], [ 0.00055796, -0.00283684, 0 ], [ 0.00174939, 0.00920135, -0.00037091 ], [ 0.0017268, -0.00051584, 0.00553013 ], [ 0.00407401, -0.00046149, -0.00421591 ], [ 0.00114711, 0.00130211, -0.0003558 ], [ 0.0017268, -0.00051584, -0.00553013 ], [ 0.00174939, 0.00920135, 0.00037091 ], [ 0.00114711, 0.00130211, 0.0003558 ], [ 0.00407401, -0.00046149, 0.00421591 ], [ 0.00046374, -0.00407376, -0.00421591 ], [ -0.00130148, -0.00114783, -0.0003558 ], [ 0.00051679, -0.00172651, -0.00553013 ], [ -0.00920039, -0.00175447, 0.00037091 ], [ -0.00920039, -0.00175447, -0.00037091 ], [ 0.00051679, -0.00172651, 0.00553013 ], [ -0.00130148, -0.00114783, 0.0003558 ], [ 0.00046374, -0.00407376, 0.00421591 ], [ -0.00064514, -0.00369982, 0.00429186 ], [ -0.00515959, -0.01368986, 0 ], [ 0.00192342, -0.00570667, 0.01098375 ], [ -0.00399998, -0.00417877, 0.00290569 ], [ -0.00948637, -0.00201248, 0 ], [ -0.00580435, 0.00230761, -0.00559587 ], [ -0.00141613, 0.01062193, 0 ], [ 0.00192342, -0.00570667, -0.01098375 ], [ -0.00228184, -0.00486396, 0 ], [ -0.00580435, 0.00230761, 0.00559587 ], [ -0.00399998, -0.00417877, -0.00290569 ], [ -0.00064514, -0.00369982, -0.00429186 ], [ 0.00570773, -0.00192027, -0.01098375 ], [ 0.00417656, 0.00400229, 0.00290569 ], [ -0.01062271, 0.00141027, 0 ], [ -0.00231081, 0.00580308, 0.00559587 ], [ 0.00369946, 0.00064718, 0.00429186 ], [ 0.0048627, 0.00228452, 0 ], [ 0.00417656, 0.00400229, -0.00290569 ], [ 0.00200725, 0.00948748, 0 ], [ 0.00369946, 0.00064718, -0.00429186 ], [ 0.01368701, 0.00516714, 0 ], [ 0.00570773, -0.00192027, 0.01098375 ], [ -0.00231081, 0.00580308, -0.00559587 ], [ -0.00173683, -0.00376136, 0 ], [ 0.00376041, 0.00173891, 0 ], [ 0.00443927, -0.00443682, 0 ], [ -0.00651906, -0.00079374, 0 ], [ 0.00079014, 0.0065195, 0 ], [ 0.00443927, -0.00443682, 0 ] ]
pbe
true
40
agm005266100-pbe-34
34
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48849676, -0.00054533, 0 ], [ -0.00743425, 12.48849456, 0 ], [ 0, 0, 12.48792388 ] ]
agm005266100
[ [ 6.230500416324852, 12.483026582441571, 3.12198097 ], [ 0.0014747039890703, 6.2505638585597545, 9.365942910000001 ], [ 6.1404497190698795, 6.344000959054196, 0 ], [ 0.0871339543247467, 3.047873782497317, 3.12198097 ], [ 9.433237256363599, 12.399134017007315, 9.365942910000001 ], [ 6.1404497190698795, 6.344000959054196, 6.24396194 ], [ 0.0866089977238617, 9.436692977542467, 3.12198097 ], [ 3.044418744191825, 12.396134765154432, 9.365942910000001 ], [ 8.560308327233411, 2.2780861594513757, 0.8357701653323276 ], [ 3.9665479898293685, 10.210720279292868, 5.408890723767236 ], [ 8.535958572617897, 10.228565623829764, 5.430481470001085 ], [ 3.9484003752203787, 2.3051607871554616, 0.8622851497105377 ], [ 3.9665479898293685, 10.210720279292868, 0.8350712162327639 ], [ 8.560308327233411, 2.2780861594513757, 5.408191774667673 ], [ 3.9484003752203787, 2.3051607871554616, 5.381676790289463 ], [ 8.535958572617897, 10.228565623829764, 0.8134804699989157 ], [ 2.257207059136025, 3.9463496614207054, 11.674443410001086 ], [ 10.178080095231685, 8.53827787957693, 7.106247089710537 ], [ 2.2725318170195994, 8.515769393188595, 7.079033156232764 ], [ 10.207698745203324, 3.926385563858151, 11.652153714667673 ], [ 10.207698745203324, 3.926385563858151, 7.079732105332327 ], [ 2.2725318170195994, 8.515769393188595, 11.652852663767236 ], [ 10.178080095231685, 8.53827787957693, 11.625638730289463 ], [ 2.257207059136025, 3.9463496614207054, 7.057442409998916 ], [ 6.237828276636468, 1.4588398218448762, 11.788275082061405 ], [ 7.697521157705895, 3.8391881115405937, 3.12198097 ], [ 10.153750713289172, 12.486791391113767, 1.6530478383454348 ], [ 6.238822770027947, 10.995798041035115, 7.043427587666108 ], [ 4.748895622655731, 8.593826494488344, 3.12198097 ], [ 2.354834309270497, 12.486358905363359, 4.597503979086041 ], [ 7.704171961021851, 8.67641536388698, 3.12198097 ], [ 10.153750713289172, 12.486791391113767, 4.590914101654565 ], [ 4.759550980893619, 3.945027135393241, 3.12198097 ], [ 2.354834309270497, 12.486358905363359, 1.646457960913959 ], [ 6.238822770027947, 10.995798041035115, 11.688458232333891 ], [ 6.237828276636468, 1.4588398218448762, 6.943610737938596 ], [ -0.00012595591187900012, 2.3273120814741097, 10.834876041654566 ], [ 1.4887076098095888, 6.24306189297618, 0.799465647666108 ], [ 3.8088982516609033, 4.778992345575914, 9.365942910000001 ], [ -0.003995518173804999, 10.126227538043244, 7.890419900913959 ], [ 11.025663828783172, 6.249317174946208, 5.544313142061403 ], [ 8.538661444503994, 7.726222812148819, 9.365942910000001 ], [ 1.4887076098095888, 6.24306189297618, 5.444496292333892 ], [ 3.8898569152868316, 7.734313792293919, 9.365942910000001 ], [ 11.025663828783172, 6.249317174946208, 0.6996487979385964 ], [ 8.646121099002176, 4.788311465181176, 9.365942910000001 ], [ -0.00012595591187900012, 2.3273120814741097, 7.897009778345436 ], [ -0.003995518173804999, 10.126227538043244, 10.84146591908604 ], [ 6.2362514674067135, 3.1189211925232807, 9.365942910000001 ], [ 9.365581840986476, 6.249978247790045, 3.12198097 ], [ 0.01407041831726, -0.01406265891614, 0 ], [ 6.21728156636838, 9.362246863260632, 9.365942910000001 ], [ 3.122246656353595, 6.265504194888063, 3.12198097 ], [ 0.01407041831726, -0.01406265891614, 6.24396194 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.04435846, -0.05074291, 0 ], [ -0.05074291, 0.04430248, 0 ], [ 0, 0, -0.11151152 ] ]
-186.97159
-186.97159
[ [ -0.00072964, 0.00002717, 0 ], [ -0.00002757, 0.00072962, 0 ], [ -0.00432311, 0.00432073, 0 ], [ 0.00370496, 0.00076294, 0 ], [ -0.00076089, -0.00370538, 0 ], [ -0.00432311, 0.00432073, 0 ], [ 0.00437874, -0.00122371, 0 ], [ 0.00122613, -0.00437807, 0 ], [ 0.00379398, 0.00782861, -0.00194629 ], [ 0.00149759, 0.0015092, 0.00397367 ], [ 0.0038092, -0.00005623, -0.00329198 ], [ 0.00043301, 0.00041226, -0.00112756 ], [ 0.00149759, 0.0015092, -0.00397367 ], [ 0.00379398, 0.00782861, 0.00194629 ], [ 0.00043301, 0.00041226, 0.00112756 ], [ 0.0038092, -0.00005623, 0.00329198 ], [ 0.00005833, -0.00380917, -0.00329198 ], [ -0.00041202, -0.00043324, -0.00112756 ], [ -0.00150837, -0.00149842, -0.00397367 ], [ -0.00782652, -0.0037983, 0.00194629 ], [ -0.00782652, -0.0037983, -0.00194629 ], [ -0.00150837, -0.00149842, 0.00397367 ], [ -0.00041202, -0.00043324, 0.00112756 ], [ 0.00005833, -0.00380917, 0.00329198 ], [ 0.00106299, -0.0034946, 0.0034109 ], [ -0.003818, -0.0111524, 0 ], [ 0.00123146, -0.00309934, 0.00700296 ], [ -0.00118513, -0.00328545, 0.00264856 ], [ -0.00656534, -0.00247153, 0 ], [ -0.00600439, 0.00359743, -0.00485653 ], [ -0.00343053, 0.00740891, 0 ], [ 0.00123146, -0.00309934, -0.00700296 ], [ -0.00317599, -0.00421044, 0 ], [ -0.00600439, 0.00359743, 0.00485653 ], [ -0.00118513, -0.00328545, -0.00264856 ], [ 0.00106299, -0.0034946, -0.0034109 ], [ 0.00310001, -0.00122975, -0.00700296 ], [ 0.0032848, 0.00118694, 0.00264856 ], [ -0.00741081, 0.00342644, 0 ], [ -0.00360074, 0.0060024, 0.00485653 ], [ 0.00349518, -0.00106106, 0.0034109 ], [ 0.00420868, 0.00317831, 0 ], [ 0.0032848, 0.00118694, -0.00264856 ], [ 0.0024679, 0.0065667, 0 ], [ 0.00349518, -0.00106106, -0.0034109 ], [ 0.01115029, 0.00382415, 0 ], [ 0.00310001, -0.00122975, 0.00700296 ], [ -0.00360074, 0.0060024, -0.00485653 ], [ -0.00156737, -0.00200618, 0 ], [ 0.00200531, 0.00156848, 0 ], [ 0.00455684, -0.00455433, 0 ], [ -0.00656195, -0.00198343, 0 ], [ 0.00197981, 0.00656305, 0 ], [ 0.00455684, -0.00455433, 0 ] ]
pbe
true
40
agm005266100-pbe-35
35
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48983508, -0.0019988, 0 ], [ -0.00888846, 12.48983208, 0 ], [ 0, 0, 12.48617467 ] ]
agm005266100
[ [ 6.230096720468059, 12.484007433915666, 3.1215436675 ], [ 0.0003777429326477996, 6.250851060339713, 9.364631002500001 ], [ 6.138311493503219, 6.346022117410326, 0 ], [ 0.08837594215283939, 3.04832349546891, 3.1215436675 ], [ 9.432672339062345, 12.397775830800713, 9.364631002500001 ], [ 6.138311493503219, 6.346022117410326, 6.243087335 ], [ 0.08734650365855762, 9.43740398343514, 3.1215436675 ], [ 3.043592256734392, 12.395280915619237, 9.364631002500001 ], [ 8.561637999474932, 2.278165575317819, 0.8352898744104307 ], [ 3.965934518401093, 10.212159957654572, 5.4085199106559765 ], [ 8.536245305359245, 10.228650154906171, 5.429110736442526 ], [ 3.94884291722604, 2.304851028502105, 0.8615602864691239 ], [ 3.965934518401093, 10.212159957654572, 0.8345674243440243 ], [ 8.561637999474932, 2.278165575317819, 5.40779746058957 ], [ 3.94884291722604, 2.304851028502105, 5.381527048530876 ], [ 8.536245305359245, 10.228650154906171, 0.8139765985574742 ], [ 2.257006799204856, 3.9459469291301557, 11.672198071442526 ], [ 10.17827420894186, 8.537719557520955, 7.104647621469124 ], [ 2.2709759127120654, 8.516266118125767, 7.077654759344025 ], [ 10.207504174538318, 3.924939896301403, 11.65088479558957 ], [ 10.207504174538318, 3.924939896301403, 7.078377209410431 ], [ 2.2709759127120654, 8.516266118125767, 11.651607245655976 ], [ 10.17827420894186, 8.537719557520955, 11.624614383530876 ], [ 2.257006799204856, 3.9459469291301557, 7.057063933557474 ], [ 6.239011374742315, 1.4579260495666992, 11.786563315406191 ], [ 7.6975268524227225, 3.837878541621596, 3.1215436675 ], [ 10.153730071247084, 12.487070638285877, 1.6531501727372615 ], [ 6.238763686431768, 10.99588106783911, 7.042746161925132 ], [ 4.74786564246482, 8.594586888930284, 3.1215436675 ], [ 2.353010249829502, 12.488290293153517, 4.5963263378413775 ], [ 7.703197653247899, 8.676813100446658, 3.1215436675 ], [ 10.153730071247084, 12.487070638285877, 4.589937162262738 ], [ 4.758879402347417, 3.9442959373591413, 3.1215436675 ], [ 2.353010249829502, 12.488290293153517, 1.6467609971586226 ], [ 6.238763686431768, 10.99588106783911, 11.686515843074869 ], [ 6.239011374742315, 1.4579260495666992, 6.94269868959381 ], [ -0.0005211008513082002, 2.3272166158984886, 10.83302449726274 ], [ 1.4885086631485922, 6.243004978041137, 0.7996588269251318 ], [ 3.8083840903007333, 4.779850481214898, 9.364631002500001 ], [ -0.006043799516985001, 10.127934579465846, 7.889848332158623 ], [ 11.026462364761347, 6.248018629862392, 5.543475980406191 ], [ 8.539276383345056, 7.726778842563158, 9.364631002500001 ], [ 1.4885086631485922, 6.243004978041137, 5.443428508074868 ], [ 3.888980064909021, 7.735227400770458, 9.364631002500001 ], [ 11.026462364761347, 6.248018629862392, 0.6996113545938096 ], [ 8.6473147836865, 4.788190541031314, 9.364631002500001 ], [ -0.0005211008513082002, 2.3272166158984886, 7.896237507737261 ], [ -0.006043799516985001, 10.127934579465846, 10.839413672841378 ], [ 6.236391134808881, 3.1187161126994147, 9.364631002500001 ], [ 9.365671109301333, 6.249722742059104, 3.1215436675 ], [ 0.014827610697208199, -0.0148194337278704, 0 ], [ 6.215746552036904, 9.361932381390295, 9.364631002500001 ], [ 3.1224444038901953, 6.266923430000198, 3.1215436675 ], [ 0.014827610697208199, -0.0148194337278704, 6.243087335 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.05276393, 0.05356476, 0 ], [ 0.05356476, -0.05270483, 0 ], [ 0, 0, -0.04952167 ] ]
-186.971729
-186.971729
[ [ -0.00167619, -0.00054937, 0 ], [ 0.00054844, 0.00167649, 0 ], [ -0.00181891, 0.00181791, 0 ], [ 0.00174457, 0.00092368, 0 ], [ -0.00092272, -0.00174508, 0 ], [ -0.00181891, 0.00181791, 0 ], [ 0.00290497, 0.00024862, 0 ], [ -0.00024702, -0.00290511, 0 ], [ -0.00185875, -0.00381445, 0.0050864 ], [ -0.00361513, 0.00162243, 0.00149675 ], [ 0.00119932, 0.00025411, -0.00013487 ], [ -0.00018981, -0.00113956, -0.00143532 ], [ -0.00361513, 0.00162243, -0.00149675 ], [ -0.00185875, -0.00381445, -0.0050864 ], [ -0.00018981, -0.00113956, 0.00143532 ], [ 0.00119932, 0.00025411, 0.00013487 ], [ -0.00025345, -0.00119946, -0.00013487 ], [ 0.00113946, 0.00019043, -0.00143532 ], [ -0.00162443, 0.00361424, -0.00149675 ], [ 0.00381343, 0.00186086, -0.0050864 ], [ 0.00381343, 0.00186086, 0.0050864 ], [ -0.00162443, 0.00361424, 0.00149675 ], [ 0.00113946, 0.00019043, 0.00143532 ], [ -0.00025345, -0.00119946, 0.00013487 ], [ -0.00211594, -0.00400653, 0.0035978 ], [ -0.00545963, -0.00456497, 0 ], [ 0.00181367, -0.00152965, 0.00269741 ], [ -0.00174139, -0.00211299, -0.00027636 ], [ -0.00636059, 0.00469565, 0 ], [ 0.0010287, -0.00329795, 0.00114578 ], [ -0.00073665, 0.00363446, 0 ], [ 0.00181367, -0.00152965, -0.00269741 ], [ -0.00092868, 0.00099971, 0 ], [ 0.0010287, -0.00329795, -0.00114578 ], [ -0.00174139, -0.00211299, 0.00027636 ], [ -0.00211594, -0.00400653, -0.0035978 ], [ 0.00153065, -0.00181283, -0.00269741 ], [ 0.00211203, 0.00174256, -0.00027636 ], [ -0.00363486, 0.00073465, 0 ], [ 0.00329852, -0.00102688, -0.00114578 ], [ 0.00400536, 0.00211815, 0.0035978 ], [ -0.00100022, 0.00092813, 0 ], [ 0.00211203, 0.00174256, 0.00027636 ], [ -0.00469915, 0.006358, 0 ], [ 0.00400536, 0.00211815, -0.0035978 ], [ 0.00456196, 0.00546214, 0 ], [ 0.00153065, -0.00181283, 0.00269741 ], [ 0.00329852, -0.00102688, 0.00114578 ], [ -0.0020278, 0.00052321, 0 ], [ -0.00052433, 0.00202751, 0 ], [ 0.00152234, -0.0015215, 0 ], [ -0.00021691, -0.00218361, 0 ], [ 0.00218349, 0.00021811, 0 ], [ 0.00152234, -0.0015215, 0 ] ]
pbe
true
40
agm005266100-pbe-36
36
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.49004533, -0.00222714, 0 ], [ -0.00911692, 12.49004221, 0 ], [ 0, 0, 12.48589987 ] ]
agm005266100
[ [ 6.23003328355871, 12.484161614144346, 3.1214749675 ], [ 0.00020532574971349887, 6.250896195147, 9.364424902500001 ], [ 6.13797557424841, 6.346339646453034, 0 ], [ 0.08857111794194249, 3.048394189307086, 3.1214749675 ], [ 9.432583544389875, 12.397562405012264, 9.364424902500001 ], [ 6.13797557424841, 6.346339646453034, 6.242949935 ], [ 0.0874623902761587, 9.437515649706668, 3.1214749675 ], [ 3.0434624489631963, 12.395146754313963, 9.364424902500001 ], [ 8.561846774017614, 2.278177999195655, 0.8352144305029608 ], [ 3.9658381063400645, 10.212386159768114, 5.40846155957448 ], [ 8.536290306751537, 10.2286634336313, 5.428895359006728 ], [ 3.9489124723662186, 2.304802347229201, 0.8614463072578411 ], [ 3.9658381063400645, 10.212386159768114, 0.8344883754255202 ], [ 8.561846774017614, 2.278177999195655, 5.407735504497039 ], [ 3.9489124723662186, 2.304802347229201, 5.381503627742159 ], [ 8.536290306751537, 10.2286634336313, 0.8140545759932717 ], [ 2.2569753429876047, 3.945883703003254, 11.67184529400673 ], [ 10.178304720964423, 8.537631816602454, 7.104396242257841 ], [ 2.2707314536396073, 8.516344190174763, 7.077438310425521 ], [ 10.207473659701616, 3.9247129000910475, 11.650685439497039 ], [ 10.207473659701616, 3.9247129000910475, 7.078164365502961 ], [ 2.2707314536396073, 8.516344190174763, 11.65141149457448 ], [ 10.178304720964423, 8.537631816602454, 11.62445356274216 ], [ 2.2569753429876047, 3.945883703003254, 7.057004510993272 ], [ 6.239197185481623, 1.4577824125991097, 11.786294298549116 ], [ 7.697527768725477, 3.837672718307536, 3.1214749675 ], [ 10.153726898839366, 12.487114555233054, 1.6531663552816545 ], [ 6.238754411292823, 10.995894035376432, 7.042639108615841 ], [ 4.7477038434521335, 8.594706425952246, 3.1214749675 ], [ 2.352723673869037, 12.48859375679848, 4.596141275073151 ], [ 7.703044626306945, 8.676875633676206, 3.1214749675 ], [ 10.153726898839366, 12.487114555233054, 4.589783579718346 ], [ 4.758773806699253, 3.944181101220823, 3.1214749675 ], [ 2.352723673869037, 12.48859375679848, 1.6468086599268492 ], [ 6.238754411292823, 10.995894035376432, 11.68621069638416 ], [ 6.239197185481623, 1.4577824125991097, 6.942555506450886 ], [ -0.0005832202503021002, 2.3272015451542263, 10.832733514718347 ], [ 1.4884774878008544, 6.242996029461483, 0.7996891736158407 ], [ 3.8083032693344636, 4.779985257125027, 9.364424902500001 ], [ -0.0063656244391699, 10.12820277280044, 7.889758594926849 ], [ 11.026587896930703, 6.247814684918814, 5.543344363549115 ], [ 8.539372954655908, 7.72686628797788, 9.364424902500001 ], [ 1.4884774878008544, 6.242996029461483, 5.44326076138416 ], [ 3.888842234320666, 7.735370918750474, 9.364424902500001 ], [ 11.026587896930703, 6.247814684918814, 0.6996055714508855 ], [ 8.647502401817057, 4.788171523327023, 9.364424902500001 ], [ -0.0005832202503021002, 2.3272015451542263, 7.896116290281655 ], [ -0.0063656244391699, 10.12820277280044, 10.839091210073152 ], [ 6.236413088116028, 3.1186839005650535, 9.364424902500001 ], [ 9.36568512706339, 6.249682592520255, 3.1214749675 ], [ 0.0149466232101725, -0.014938380611423501, 0 ], [ 6.215505366748159, 9.361883001024454, 9.364424902500001 ], [ 3.122475447717755, 6.267146426469518, 3.1214749675 ], [ 0.0149466232101725, -0.014938380611423501, 6.242949935 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.06744671, 0.07245576, 0 ], [ 0.07245576, -0.06736678, 0 ], [ 0, 0, -0.03348634 ] ]
-186.971725
-186.971725
[ [ -0.0018075, -0.00062124, 0 ], [ 0.00062024, 0.00180785, 0 ], [ -0.00076908, 0.00076866, 0 ], [ 0.00090962, 0.00093242, 0 ], [ -0.00093191, -0.00091014, 0 ], [ -0.00076908, 0.00076866, 0 ], [ 0.00198933, 0.00031529, 0 ], [ -0.0003142, -0.0019895, 0 ], [ -0.00224022, -0.00526585, 0.0062089 ], [ -0.00375138, 0.00147171, 0.00140365 ], [ 0.00095731, 0.00066565, 0.00078056 ], [ -0.00008289, -0.00051853, -0.00122586 ], [ -0.00375138, 0.00147171, -0.00140365 ], [ -0.00224022, -0.00526585, -0.0062089 ], [ -0.00008289, -0.00051853, 0.00122586 ], [ 0.00095731, 0.00066565, -0.00078056 ], [ -0.00066512, -0.00095767, 0.00078056 ], [ 0.00051849, 0.00008317, -0.00122586 ], [ -0.00147378, 0.00375057, -0.00140365 ], [ 0.00526461, 0.00224313, -0.0062089 ], [ 0.00526461, 0.00224313, 0.0062089 ], [ -0.00147378, 0.00375057, 0.00140365 ], [ 0.00051849, 0.00008317, 0.00122586 ], [ -0.00066512, -0.00095767, -0.00078056 ], [ -0.00130099, -0.00329221, 0.0033935 ], [ -0.00515747, -0.00334571, 0 ], [ 0.00177673, 0.00007364, 0.00162703 ], [ -0.00040984, -0.0018034, -0.00057463 ], [ -0.00532801, 0.00547446, 0 ], [ 0.0016845, -0.00275021, 0.0018623 ], [ -0.00030619, 0.00233606, 0 ], [ 0.00177673, 0.00007364, -0.00162703 ], [ -0.00044925, 0.0017607, 0 ], [ 0.0016845, -0.00275021, -0.0018623 ], [ -0.00040984, -0.0018034, 0.00057463 ], [ -0.00130099, -0.00329221, -0.0033935 ], [ -0.00007266, -0.00177677, -0.00162703 ], [ 0.00180317, 0.00041083, -0.00057463 ], [ -0.00233623, 0.0003049, 0 ], [ 0.00275114, -0.00168298, -0.0018623 ], [ 0.0032915, 0.00130281, 0.0033935 ], [ -0.00176094, 0.00044828, 0 ], [ 0.00180317, 0.00041083, 0.00057463 ], [ -0.0054774, 0.00532499, 0 ], [ 0.0032915, 0.00130281, -0.0033935 ], [ 0.00334286, 0.00515931, 0 ], [ -0.00007266, -0.00177677, 0.00162703 ], [ 0.00275114, -0.00168298, 0.0018623 ], [ -0.00101905, 0.00134352, 0 ], [ -0.00134409, 0.0010183, 0 ], [ 0.00038403, -0.00038382, 0 ], [ 0.00131777, -0.00272064, 0 ], [ 0.00272136, -0.00131627, 0 ], [ 0.00038403, -0.00038382, 0 ] ]
pbe
true
40
agm005266100-pbe-37
37
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48990928, -0.00207938, 0 ], [ -0.00896909, 12.48990623, 0 ], [ 0, 0, 12.48607769 ] ]
agm005266100
[ [ 6.2300744044075245, 12.484061908369346, 3.1215194225 ], [ 0.00031682518200329846, 6.250866910032969, 9.3645582675 ], [ 6.138193023186127, 6.34613409404807, 0 ], [ 0.0884448496289752, 3.0483483631496506, 3.1215194225 ], [ 9.432641078111455, 12.39770047744035, 9.3645582675 ], [ 6.138193023186127, 6.34613409404807, 6.243038845 ], [ 0.08738731752880799, 9.437443400997992, 3.1215194225 ], [ 3.043546427578245, 12.395233643188671, 9.3645582675 ], [ 8.561711593099798, 2.2781699429220805, 0.8352631592760565 ], [ 3.965900403419079, 10.212239792972232, 5.408499253926079 ], [ 8.536261245067212, 10.228654764575257, 5.429034731320492 ], [ 3.948867493926656, 2.304833855317459, 0.8615200071895806 ], [ 3.965900403419079, 10.212239792972232, 0.834539591073921 ], [ 8.561711593099798, 2.2781699429220805, 5.407775685723943 ], [ 3.948867493926656, 2.304833855317459, 5.38151883781042 ], [ 8.536261245067212, 10.228654764575257, 0.8140041136795086 ], [ 2.2569957700088223, 3.945924553229523, 11.672073576320491 ], [ 10.178284967531999, 8.537688560372175, 7.104558852189581 ], [ 2.2708896269519703, 8.516293753397042, 7.077578436073921 ], [ 10.207493422747284, 3.9248598724180086, 11.650814530723943 ], [ 10.207493422747284, 3.9248598724180086, 7.078302004276056 ], [ 2.2708896269519703, 8.516293753397042, 11.65153809892608 ], [ 10.178284967531999, 8.537688560372175, 11.62455768281042 ], [ 2.2569957700088223, 3.945924553229523, 7.057042958679508 ], [ 6.239076885661826, 1.4578753365023096, 11.786468398039956 ], [ 7.697527238876165, 3.8378059447928057, 3.1215194225 ], [ 10.153728927508121, 12.487086207096732, 1.6531559369913384 ], [ 6.23876041923622, 10.995885690012262, 7.042708442048281 ], [ 4.747808529925985, 8.594629109332471, 3.1215194225 ], [ 2.3529091522085666, 12.488397414891306, 4.596261046214267 ], [ 7.703143701586819, 8.676835248202147, 3.1215194225 ], [ 10.153728927508121, 12.487086207096732, 4.589882908008661 ], [ 4.758842154055532, 3.9442554212983065, 3.1215194225 ], [ 2.3529091522085666, 12.488397414891306, 1.6467777987857328 ], [ 6.23876041923622, 10.995885690012262, 11.68640809295172 ], [ 6.239076885661826, 1.4578753365023096, 6.942648136960044 ], [ -0.0005430984345146002, 2.327211316471976, 10.832921753008662 ], [ 1.4884976088435613, 6.243001807457746, 0.799669597048281 ], [ 3.8083554845484313, 4.77989798775722, 9.3645582675 ], [ -0.006157410822203901, 10.128029179944022, 7.889816643785733 ], [ 11.026506687846286, 6.2479467186334405, 5.543429553039957 ], [ 8.539310450567204, 7.726809682441049, 9.3645582675 ], [ 1.4884976088435613, 6.243001807457746, 5.443369247951719 ], [ 3.8889313826571152, 7.735278055867036, 9.3645582675 ], [ 11.026506687846286, 6.2479467186334405, 0.6996092919600435 ], [ 8.647380954615588, 4.788183765246335, 9.3645582675 ], [ -0.0005430984345146002, 2.327211316471976, 7.896194781991339 ], [ -0.006157410822203901, 10.128029179944022, 10.839299891214267 ], [ 6.2363988075785315, 3.118704752758186, 9.3645582675 ], [ 9.365676046627383, 6.249708646054475, 3.1215194225 ], [ 0.0148696656192216, -0.0148614654405048, 0 ], [ 6.215661522858837, 9.361914984506232, 9.3645582675 ], [ 3.122455324243703, 6.267002034710861, 3.1215194225 ], [ 0.0148696656192216, -0.0148614654405048, 6.243038845 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.05687095, 0.05979008, 0 ], [ 0.05979008, -0.05680499, 0 ], [ 0, 0, -0.04335388 ] ]
-186.971725
-186.971725
[ [ -0.00154604, -0.00039643, 0 ], [ 0.00039558, 0.00154626, 0 ], [ -0.00236902, 0.00236771, 0 ], [ 0.00214889, 0.000993, 0 ], [ -0.00099181, -0.00214944, 0 ], [ -0.00236902, 0.00236771, 0 ], [ 0.00336665, 0.00014998, 0 ], [ -0.00014813, -0.00336674, 0 ], [ -0.00190394, -0.00435331, 0.00543594 ], [ -0.00358699, 0.00131024, 0.00146006 ], [ 0.00110698, 0.00048434, 0.00048429 ], [ -0.0003146, -0.00069637, -0.00111262 ], [ -0.00358699, 0.00131024, -0.00146006 ], [ -0.00190394, -0.00435331, -0.00543594 ], [ -0.0003146, -0.00069637, 0.00111262 ], [ 0.00110698, 0.00048434, -0.00048429 ], [ -0.00048373, -0.00110725, 0.00048429 ], [ 0.00069619, 0.00031498, -0.00111262 ], [ -0.00131222, 0.00358627, -0.00146006 ], [ 0.00435226, 0.00190634, -0.00543594 ], [ 0.00435226, 0.00190634, 0.00543594 ], [ -0.00131222, 0.00358627, 0.00146006 ], [ 0.00069619, 0.00031498, 0.00111262 ], [ -0.00048373, -0.00110725, -0.00048429 ], [ -0.00168428, -0.00352587, 0.00347717 ], [ -0.00498222, -0.0042079, 0 ], [ 0.00165478, -0.00073335, 0.00223377 ], [ -0.00112, -0.00177312, -0.00028421 ], [ -0.00573969, 0.00434613, 0 ], [ 0.00097905, -0.00288971, 0.00149636 ], [ -0.0002589, 0.00301643, 0 ], [ 0.00165478, -0.00073335, -0.00223377 ], [ -0.00055655, 0.00123656, 0 ], [ 0.00097905, -0.00288971, -0.00149636 ], [ -0.00112, -0.00177312, 0.00028421 ], [ -0.00168428, -0.00352587, -0.00347717 ], [ 0.00073426, -0.00165438, -0.00223377 ], [ 0.0017725, 0.00112098, -0.00028421 ], [ -0.00301657, 0.00025724, 0 ], [ 0.00289025, -0.00097746, -0.00149636 ], [ 0.00352494, 0.00168622, 0.00347717 ], [ -0.00123686, 0.00055586, 0 ], [ 0.0017725, 0.00112098, 0.00028421 ], [ -0.00434929, 0.00573729, 0 ], [ 0.00352494, 0.00168622, -0.00347717 ], [ 0.00420515, 0.00498454, 0 ], [ 0.00073426, -0.00165438, 0.00223377 ], [ 0.00289025, -0.00097746, 0.00149636 ], [ -0.00135045, 0.00066282, 0 ], [ -0.00066356, 0.00135009, 0 ], [ 0.00100694, -0.00100639, 0 ], [ 0.00043451, -0.00240228, 0 ], [ 0.00240252, -0.00043318, 0 ], [ 0.00100694, -0.00100639, 0 ] ]
pbe
true
40
agm005266100-pbe-38
38
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48874155, -0.00087134, 0 ], [ -0.0077604, 12.48873916, 0 ], [ 0, 0, 12.48401934 ] ]
agm005266100
[ [ 6.2306927528756715, 12.48361188377374, 3.121004835 ], [ 0.0008081412275070003, 6.250289789211143, 9.363014504999999 ], [ 6.137108139052826, 6.347259333601555, 0 ], [ 0.08963396043139349, 3.0482364510226208, 3.121004835 ], [ 9.432794604515209, 12.39655240007321, 9.363014504999999 ], [ 6.137108139052826, 6.347259333601555, 6.24200967 ], [ 0.0894272252039565, 9.436465178408008, 3.121004835 ], [ 3.0445667302728783, 12.393235250043036, 9.363014504999999 ], [ 8.56121120473223, 2.2786646712504224, 0.835561032234903 ], [ 3.9661920097353436, 10.21215287212663, 5.407929117618627 ], [ 8.536809618645487, 10.228570638124587, 5.427934758610977 ], [ 3.948808498092624, 2.3048841262712148, 0.8610025897684691 ], [ 3.9661920097353436, 10.21215287212663, 0.8340805523813724 ], [ 8.56121120473223, 2.2786646712504224, 5.406448637765097 ], [ 3.948808498092624, 2.3048841262712148, 5.381007080231531 ], [ 8.536809618645487, 10.228570638124587, 0.8140749113890223 ], [ 2.2571211494359846, 3.945417205570417, 11.669944428610977 ], [ 10.17827562092132, 8.537788501655236, 7.1030122597684695 ], [ 2.2710176613536532, 8.516043172093541, 7.076090222381372 ], [ 10.207039373131352, 3.9254009634049027, 11.648458307765097 ], [ 10.207039373131352, 3.9254009634049027, 7.077570702234903 ], [ 2.2710176613536532, 8.516043172093541, 11.649938787618629 ], [ 10.17827562092132, 8.537788501655236, 11.62301675023153 ], [ 2.2571211494359846, 3.945417205570417, 7.0560845813890225 ], [ 6.23874101315984, 1.4578155346565098, 11.7848764303814 ], [ 7.696481959151356, 3.8373880213281404, 3.121004835 ], [ 10.15431208237585, 12.486875318134324, 1.6532662964479974 ], [ 6.239352094820634, 10.995114990782113, 7.041645439780185 ], [ 4.747346988779658, 8.59492236552887, 3.121004835 ], [ 2.3537400212913613, 12.487512480575937, 4.595440176046559 ], [ 7.702901384410658, 8.67725098283787, 3.121004835 ], [ 10.15431208237585, 12.486875318134324, 4.588743373552003 ], [ 4.758413520453257, 3.944228230063153, 3.121004835 ], [ 2.3537400212913613, 12.487512480575937, 1.6465694939534412 ], [ 6.239352094820634, 10.995114990782113, 11.684383570219815 ], [ 6.23874101315984, 1.4578155346565098, 6.941152579618599 ], [ -0.00029093929822349976, 2.326669259395231, 10.830753043552003 ], [ 1.489309585540005, 6.242451535691677, 0.799635769780185 ], [ 3.8079805680215055, 4.7801810538095575, 9.363014504999999 ], [ -0.0052310660194875, 10.127239776411203, 7.888579163953441 ], [ 11.026607260625354, 6.248323598054136, 5.5428667603814 ], [ 8.539378360979885, 7.727279305383772, 9.363014504999999 ], [ 1.489309585540005, 6.242451535691677, 5.442373900219815 ], [ 3.8886788250944084, 7.7357804118256945, 9.363014504999999 ], [ 11.026607260625354, 6.248323598054136, 0.6991429096186003 ], [ 8.6478392556784, 4.7892702512458, 9.363014504999999 ], [ -0.00029093929822349976, 2.326669259395231, 7.895275966447997 ], [ -0.0052310660194875, 10.127239776411203, 10.837449846046558 ], [ 6.2359012922243355, 3.1191672790711396, 9.363014504999999 ], [ 9.365254201289114, 6.25024688097675, 3.121004835 ], [ 0.015293968876527002, -0.015285534706530001, 0 ], [ 6.21556367516467, 9.361131427373993, 9.363014504999999 ], [ 3.1232797793546387, 6.267141292408496, 3.121004835 ], [ 0.015293968876527002, -0.015285534706530001, 6.24200967 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.04906195, -0.00789486, 0 ], [ -0.00789486, 0.04905324, 0 ], [ 0, 0, 0.10843205 ] ]
-186.971774
-186.971774
[ [ -0.00183416, -0.00087428, 0 ], [ 0.00087327, 0.00183464, 0 ], [ -0.00206345, 0.00206231, 0 ], [ 0.00176208, 0.00131379, 0 ], [ -0.00131281, -0.0017628, 0 ], [ -0.00206345, 0.00206231, 0 ], [ 0.0030999, -0.00013981, 0 ], [ 0.00014152, -0.00309983, 0 ], [ -0.00054979, -0.0030402, 0.0009594 ], [ -0.00139612, 0.00038295, 0.00157839 ], [ 0.00021227, 0.00218845, -0.00015808 ], [ -0.00083466, -0.00119028, 0.00157529 ], [ -0.00139612, 0.00038295, -0.00157839 ], [ -0.00054979, -0.0030402, -0.0009594 ], [ -0.00083466, -0.00119028, -0.00157529 ], [ 0.00021227, 0.00218845, 0.00015808 ], [ -0.00218833, -0.00021348, -0.00015808 ], [ 0.00118982, 0.00083531, 0.00157529 ], [ -0.00038372, 0.00139591, -0.00157839 ], [ 0.00303989, 0.00055147, -0.0009594 ], [ 0.00303989, 0.00055147, 0.0009594 ], [ -0.00038372, 0.00139591, 0.00157839 ], [ 0.00118982, 0.00083531, -0.00157529 ], [ -0.00218833, -0.00021348, 0.00015808 ], [ 0.00145666, -0.00150295, 0.00065518 ], [ -0.00234012, 0.00296777, 0 ], [ 0.00183283, -0.00070393, -0.00122622 ], [ 0.00043096, -0.00125264, -0.0007516 ], [ -0.00215853, 0.00448786, 0 ], [ 0.00175031, 0.00138671, 0.00148418 ], [ -0.0018381, 0.00081727, 0 ], [ 0.00183283, -0.00070393, 0.00122622 ], [ -0.00045146, -0.00024058, 0 ], [ 0.00175031, 0.00138671, -0.00148418 ], [ 0.00043096, -0.00125264, 0.0007516 ], [ 0.00145666, -0.00150295, -0.00065518 ], [ 0.00070494, -0.00183244, 0.00122622 ], [ 0.00125288, -0.00043027, -0.0007516 ], [ -0.00081828, 0.00183764, 0 ], [ -0.00138574, -0.00175107, -0.00148418 ], [ 0.00150376, -0.00145583, 0.00065518 ], [ 0.00024033, 0.00045159, 0 ], [ 0.00125288, -0.00043027, 0.0007516 ], [ -0.00448905, 0.00215606, 0 ], [ 0.00150376, -0.00145583, -0.00065518 ], [ -0.00296907, 0.00233848, 0 ], [ 0.00070494, -0.00183244, -0.00122622 ], [ -0.00138574, -0.00175107, 0.00148418 ], [ 0.00321258, 0.00158556, 0 ], [ -0.00158379, -0.00321346, 0 ], [ -0.00123324, 0.00123256, 0 ], [ 0.00099136, -0.00279525, 0 ], [ 0.0027958, -0.00098982, 0 ], [ -0.00123324, 0.00123256, 0 ] ]
pbe
true
40
agm005266100-pbe-39
39
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48421678, -0.0000227, 0 ], [ -0.00690927, 12.48421487, 0 ], [ 0, 0, 12.4888391 ] ]
agm005266100
[ [ 6.226523142332097, 12.478241698970326, 3.122209775 ], [ 0.0025023992605996, 6.250786700021537, 9.366629325 ], [ 6.218356549547574, 6.26238209715462, 0 ], [ 0.018477364013651198, 3.093352456414744, 3.122209775 ], [ 9.383965717215494, 12.464008447185355, 9.366629325 ], [ 6.218356549547574, 6.26238209715462, 6.24441955 ], [ 0.014961669234043103, 9.38984500155137, 3.122209775 ], [ 3.087472191679622, 12.46405085692647, 9.366629325 ], [ 8.551830217297502, 2.2818489922003256, 0.834677199083535 ], [ 3.9596240280715937, 10.20589724683857, 5.402823783831847 ], [ 8.529161278428614, 10.215713640634148, 5.423043214334747 ], [ 3.9441841955187393, 2.293824239257872, 0.853992687412377 ], [ 3.9596240280715937, 10.20589724683857, 0.8415957661681529 ], [ 8.551830217297502, 2.2818489922003256, 5.409742350916465 ], [ 3.9441841955187393, 2.293824239257872, 5.390426862587622 ], [ 8.529161278428614, 10.215713640634148, 0.821376335665253 ], [ 2.266300299128463, 3.9493969744051314, 11.667462764334747 ], [ 10.1856593192929, 8.538743249791352, 7.0984122374123775 ], [ 2.273596033648693, 8.518938945177286, 7.086015316168154 ], [ 10.200176243947904, 3.9311045341405224, 11.654161900916465 ], [ 10.200176243947904, 3.9311045341405224, 7.079096749083535 ], [ 2.273596033648693, 8.518938945177286, 11.647243333831847 ], [ 10.1856593192929, 8.538743249791352, 11.634846412587622 ], [ 2.266300299128463, 3.9493969744051314, 7.065795885665253 ], [ 6.238182858157087, 1.4472663325017867, 11.788445770459786 ], [ 7.679483224349245, 3.8297189410680392, 3.122209775 ], [ 10.136425844775212, 12.483761601212015, 1.6563269154366869 ], [ 6.235431282938267, 10.981052366092946, 7.038416728594714 ], [ 4.736377961386609, 8.572153052100363, 3.122209775 ], [ 2.3393383143041087, 12.48270013867207, 4.593989239944378 ], [ 7.685304741805051, 8.660396732273925, 3.122209775 ], [ 10.136425844775212, 12.483761601212015, 4.588092634563313 ], [ 4.745683823289524, 3.9230552671204277, 3.122209775 ], [ 2.3393383143041087, 12.48270013867207, 1.650430310055622 ], [ 6.235431282938267, 10.981052366092946, 11.694841921405287 ], [ 6.238182858157087, 1.4472663325017867, 6.944812879540214 ], [ -0.0008607133613163002, 2.340881546945059, 10.832512184563312 ], [ 1.4996964180481385, 6.242704443508377, 0.793997178594714 ], [ 3.8211514806955056, 4.794111329965704, 9.366629325 ], [ -0.004100296859427, 10.137968477861742, 7.894849860055623 ], [ 11.03348251750383, 6.245211915877111, 5.544026220459786 ], [ 8.556870664472967, 7.736345023983157, 9.366629325 ], [ 1.4996964180481385, 6.242704443508377, 5.450422371405286 ], [ 3.907768454216615, 7.743086339341339, 9.366629325 ], [ 11.03348251750383, 6.245211915877111, 0.7003933295402139 ], [ 8.651825324926833, 4.802597555213223, 9.366629325 ], [ -0.0008607133613163002, 2.340881546945059, 7.900746465436687 ], [ -0.004100296859427, 10.137968477861742, 10.838408789944378 ], [ 6.242966809791933, 3.120354232875423, 9.366629325 ], [ 9.360397510869637, 6.239505052691348, 3.122209775 ], [ 12.48396183611732, 0.00023210328880370003, 0 ], [ 6.23721285024319, 9.361074800627762, 9.366629325 ], [ 3.1196747195478234, 6.241816491917253, 3.122209775 ], [ 12.48396183611732, 0.00023210328880370003, 6.24441955 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.15419865, -0.02269871, 0 ], [ -0.02269871, 0.15417361, 0 ], [ 0, 0, 0.1223702 ] ]
-186.954145
-186.954145
[ [ -0.01226057, -0.01190126, 0 ], [ 0.0118945, 0.01226713, 0 ], [ -0.03193723, 0.03191962, 0 ], [ 0.02996322, -0.03208819, 0 ], [ 0.03210471, -0.02994551, 0 ], [ -0.03193723, 0.03191962, 0 ], [ 0.03044161, 0.03168067, 0 ], [ -0.03166388, -0.03045908, 0 ], [ 0.00317533, -0.01094293, 0.000241 ], [ -0.00807658, -0.00417196, 0.00300628 ], [ 0.0057024, 0.00667962, 0.00768489 ], [ -0.01209712, 0.00081841, 0.00701946 ], [ -0.00807658, -0.00417196, -0.00300628 ], [ 0.00317533, -0.01094293, -0.000241 ], [ -0.01209712, 0.00081841, -0.00701946 ], [ 0.0057024, 0.00667962, -0.00768489 ], [ -0.00667647, -0.00570608, 0.00768489 ], [ -0.00082508, 0.01209667, 0.00701946 ], [ 0.0041675, 0.00807888, -0.00300628 ], [ 0.01094468, -0.00316929, -0.000241 ], [ 0.01094468, -0.00316929, 0.000241 ], [ 0.0041675, 0.00807888, 0.00300628 ], [ -0.00082508, 0.01209667, -0.00701946 ], [ -0.00667647, -0.00570608, -0.00768489 ], [ -0.00694263, 0.0286005, -0.0067295 ], [ 0.03537728, 0.02028107, 0 ], [ 0.0284741, -0.00917614, -0.0151367 ], [ -0.00641382, -0.00896032, -0.00300981 ], [ -0.01043422, 0.02131249, 0 ], [ -0.0035873, -0.00879037, 0.01432599 ], [ 0.03181941, 0.0069674, 0 ], [ 0.0284741, -0.00917614, 0.0151367 ], [ -0.00553664, 0.00685833, 0 ], [ -0.0035873, -0.00879037, -0.01432599 ], [ -0.00641382, -0.00896032, 0.00300981 ], [ -0.00694263, 0.0286005, 0.0067295 ], [ 0.00919185, -0.02846903, 0.0151367 ], [ 0.00895678, 0.00641876, -0.00300981 ], [ -0.00694985, -0.03182325, 0 ], [ 0.00878839, 0.00359215, -0.01432599 ], [ -0.02860433, 0.00692686, -0.0067295 ], [ -0.00686138, 0.00553286, 0 ], [ 0.00895678, 0.00641876, 0.00300981 ], [ -0.02131824, 0.01042246, 0 ], [ -0.02860433, 0.00692686, 0.0067295 ], [ -0.02026155, -0.03538846, 0 ], [ 0.00919185, -0.02846903, -0.0151367 ], [ 0.00878839, 0.00359215, 0.01432599 ], [ -0.00785583, -0.00642601, 0 ], [ 0.00642167, 0.00785938, 0 ], [ 0.0082916, -0.00828703, 0 ], [ -0.01464465, 0.00529164, 0 ], [ -0.00529972, 0.01464173, 0 ], [ 0.0082916, -0.00828703, 0 ] ]
pbe
true
40
agm005266100-pbe-4
4
0
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.48874155, -0.00087134, 0 ], [ -0.0077604, 12.48873916, 0 ], [ 0, 0, 12.48401934 ] ]
agm005266100
[ [ 6.2306927528756715, 12.48361188377374, 3.121004835 ], [ 0.0008081412275070003, 6.250289789211143, 9.363014504999999 ], [ 6.137108139052826, 6.347259333601555, 0 ], [ 0.08963396043139349, 3.0482364510226208, 3.121004835 ], [ 9.432794604515209, 12.39655240007321, 9.363014504999999 ], [ 6.137108139052826, 6.347259333601555, 6.24200967 ], [ 0.0894272252039565, 9.436465178408008, 3.121004835 ], [ 3.0445667302728783, 12.393235250043036, 9.363014504999999 ], [ 8.56121120473223, 2.2786646712504224, 0.835561032234903 ], [ 3.9661920097353436, 10.21215287212663, 5.407929117618627 ], [ 8.536809618645487, 10.228570638124587, 5.427934758610977 ], [ 3.948808498092624, 2.3048841262712148, 0.8610025897684691 ], [ 3.9661920097353436, 10.21215287212663, 0.8340805523813724 ], [ 8.56121120473223, 2.2786646712504224, 5.406448637765097 ], [ 3.948808498092624, 2.3048841262712148, 5.381007080231531 ], [ 8.536809618645487, 10.228570638124587, 0.8140749113890223 ], [ 2.2571211494359846, 3.945417205570417, 11.669944428610977 ], [ 10.17827562092132, 8.537788501655236, 7.1030122597684695 ], [ 2.2710176613536532, 8.516043172093541, 7.076090222381372 ], [ 10.207039373131352, 3.9254009634049027, 11.648458307765097 ], [ 10.207039373131352, 3.9254009634049027, 7.077570702234903 ], [ 2.2710176613536532, 8.516043172093541, 11.649938787618629 ], [ 10.17827562092132, 8.537788501655236, 11.62301675023153 ], [ 2.2571211494359846, 3.945417205570417, 7.0560845813890225 ], [ 6.23874101315984, 1.4578155346565098, 11.7848764303814 ], [ 7.696481959151356, 3.8373880213281404, 3.121004835 ], [ 10.15431208237585, 12.486875318134324, 1.6532662964479974 ], [ 6.239352094820634, 10.995114990782113, 7.041645439780185 ], [ 4.747346988779658, 8.59492236552887, 3.121004835 ], [ 2.3537400212913613, 12.487512480575937, 4.595440176046559 ], [ 7.702901384410658, 8.67725098283787, 3.121004835 ], [ 10.15431208237585, 12.486875318134324, 4.588743373552003 ], [ 4.758413520453257, 3.944228230063153, 3.121004835 ], [ 2.3537400212913613, 12.487512480575937, 1.6465694939534412 ], [ 6.239352094820634, 10.995114990782113, 11.684383570219815 ], [ 6.23874101315984, 1.4578155346565098, 6.941152579618599 ], [ -0.00029093929822349976, 2.326669259395231, 10.830753043552003 ], [ 1.489309585540005, 6.242451535691677, 0.799635769780185 ], [ 3.8079805680215055, 4.7801810538095575, 9.363014504999999 ], [ -0.0052310660194875, 10.127239776411203, 7.888579163953441 ], [ 11.026607260625354, 6.248323598054136, 5.5428667603814 ], [ 8.539378360979885, 7.727279305383772, 9.363014504999999 ], [ 1.489309585540005, 6.242451535691677, 5.442373900219815 ], [ 3.8886788250944084, 7.7357804118256945, 9.363014504999999 ], [ 11.026607260625354, 6.248323598054136, 0.6991429096186003 ], [ 8.6478392556784, 4.7892702512458, 9.363014504999999 ], [ -0.00029093929822349976, 2.326669259395231, 7.895275966447997 ], [ -0.0052310660194875, 10.127239776411203, 10.837449846046558 ], [ 6.2359012922243355, 3.1191672790711396, 9.363014504999999 ], [ 9.365254201289114, 6.25024688097675, 3.121004835 ], [ 0.007533568876527001, 12.473453625293471, 0 ], [ 6.21556367516467, 9.361131427373993, 9.363014504999999 ], [ 3.1232797793546387, 6.267141292408496, 3.121004835 ], [ 0.007533568876527001, 12.473453625293471, 6.24200967 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ 0.15458521, -0.01031104, 0 ], [ -0.01031104, 0.15457384, 0 ], [ 0, 0, 0.21862658 ] ]
-186.9273
-186.9273
[ [ -0.00194481, -0.00111334, 0 ], [ 0.00111227, 0.00194542, 0 ], [ -0.00101086, 0.0010103, 0 ], [ 0.00094332, 0.00099642, 0 ], [ -0.0009959, -0.00094387, 0 ], [ -0.00101086, 0.0010103, 0 ], [ 0.00207238, 0.00007603, 0 ], [ -0.00007489, -0.00207242, 0 ], [ -0.00055687, -0.00350422, 0.00070563 ], [ -0.00199595, -0.00009902, 0.00178423 ], [ 0.0002014, 0.00214541, -0.00003809 ], [ -0.00142896, -0.00153949, 0.00170056 ], [ -0.00199595, -0.00009902, -0.00178423 ], [ -0.00055687, -0.00350422, -0.00070563 ], [ -0.00142896, -0.00153949, -0.00170056 ], [ 0.0002014, 0.00214541, 0.00003809 ], [ -0.0021453, -0.00020258, -0.00003809 ], [ 0.0015387, 0.00142981, 0.00170056 ], [ 0.00009791, 0.001996, -0.00178423 ], [ 0.00350392, 0.0005588, -0.00070563 ], [ 0.00350392, 0.0005588, 0.00070563 ], [ 0.00009791, 0.001996, 0.00178423 ], [ 0.0015387, 0.00142981, -0.00170056 ], [ -0.0021453, -0.00020258, 0.00003809 ], [ 0.00066158, -0.00173205, 0.00031873 ], [ -0.00237947, 0.00384685, 0 ], [ 0.0023869, -0.00155243, -0.00135382 ], [ -0.00040602, -0.00166748, -0.00069494 ], [ -0.00252004, 0.00444037, 0 ], [ 0.00160163, 0.00055949, 0.00168774 ], [ -0.00190919, 0.00071623, 0 ], [ 0.0023869, -0.00155243, 0.00135382 ], [ -0.00087908, -0.00006013, 0 ], [ 0.00160163, 0.00055949, -0.00168774 ], [ -0.00040602, -0.00166748, 0.00069494 ], [ 0.00066158, -0.00173205, -0.00031873 ], [ 0.00155374, -0.00238605, 0.00135382 ], [ 0.00166725, 0.00040694, -0.00069494 ], [ -0.00071728, 0.0019088, 0 ], [ -0.0005586, -0.00160194, -0.00168774 ], [ 0.00173241, -0.00066062, 0.00031873 ], [ 0.00005965, 0.00087912, 0 ], [ 0.00166725, 0.00040694, 0.00069494 ], [ -0.00444176, 0.00251759, 0 ], [ 0.00173241, -0.00066062, -0.00031873 ], [ -0.00384816, 0.00237735, 0 ], [ 0.00155374, -0.00238605, -0.00135382 ], [ -0.0005586, -0.00160194, 0.00168774 ], [ 0.00269065, 0.00141008, 0 ], [ -0.0014086, -0.00269143, 0 ], [ -0.00114459, 0.00114395, 0 ], [ 0.00090529, -0.00193853, 0 ], [ 0.00193903, -0.00090422, 0 ], [ -0.00114459, 0.00114395, 0 ] ]
pbe
true
40
agm005266100-pbe-40
40
1
[ "Cs", "Hg", "Sn" ]
54
A21B4C2
Cs4Hg2Sn21
Cs8 Sn42 Hg4
3
[ 1, 1, 1 ]
3
[ [ 12.49083762, -0.00101129, 0 ], [ -0.00790151, 12.49083516, 0 ], [ 0, 0, 12.48698264 ] ]
agm005266100
[ [ 6.231504964992761, 12.485583484656237, 3.12174566 ], [ 0.0007919580864142002, 6.251432532106152, 9.36523698 ], [ 6.1380183659814245, 6.348304574615824, 0 ], [ 0.0896604413190784, 3.0487951016079804, 3.12174566 ], [ 9.434190930485595, 12.398481660048176, 9.36523698 ], [ 6.1380183659814245, 6.348304574615824, 6.24349132 ], [ 0.0894365204461207, 9.438051459150632, 3.12174566 ], [ 3.044935420610384, 12.395181126862306, 9.36523698 ], [ 8.562595826720626, 2.278782250100648, 0.8357933318301689 ], [ 3.966647056269727, 10.213817581099311, 5.409298819344279 ], [ 8.538137699112504, 10.230295224092773, 5.429221300667094 ], [ 3.949376545313426, 2.3051525472352536, 0.861289003244868 ], [ 3.966647056269727, 10.213817581099311, 0.8341925006557209 ], [ 8.562595826720626, 2.278782250100648, 5.407697988169832 ], [ 3.949376545313426, 2.3051525472352536, 5.382202316755133 ], [ 8.538137699112504, 10.230295224092773, 0.8142700193329064 ], [ 2.2573522650761975, 3.946044215747674, 11.672712620667095 ], [ 10.179962475930171, 8.539176353378343, 7.104780323244868 ], [ 2.27130817100099, 8.517543251856699, 7.077683820655721 ], [ 10.208877522053228, 3.9259723209235933, 11.651189308169831 ], [ 10.208877522053228, 3.9259723209235933, 7.079284651830169 ], [ 2.27130817100099, 8.517543251856699, 11.65279013934428 ], [ 10.179962475930171, 8.539176353378343, 11.625693636755132 ], [ 2.2573522650761975, 3.946044215747674, 7.057761339332907 ], [ 6.239803683114478, 1.4579067863087485, 11.787689135591249 ], [ 7.6976158392139356, 3.8381314937769626, 3.12174566 ], [ 10.15599176762263, 12.48878229286028, 1.6535934211554035 ], [ 6.240256636028389, 10.99680995247819, 7.0432833073109595 ], [ 4.747925875613599, 8.596525885859286, 3.12174566 ], [ 2.354072570991711, 12.489608813111031, 4.596612399149778 ], [ 7.704004865078291, 8.678655613708875, 3.12174566 ], [ 10.15599176762263, 12.48878229286028, 4.5898978988445975 ], [ 4.759125657032285, 3.9448339052783328, 3.12174566 ], [ 2.354072570991711, 12.489608813111031, 1.6468789208502224 ], [ 6.240256636028389, 10.99680995247819, 11.687190652689042 ], [ 6.239803683114478, 1.4579067863087485, 6.942784824408752 ], [ -0.00024201658472020006, 2.3269445625786194, 10.833389218844596 ], [ 1.489570091579998, 6.243502102556069, 0.7997919873109586 ], [ 3.8085315136289446, 4.781032841218298, 9.36523698 ], [ -0.0053722465587458, 10.12886211517816, 7.890370240850222 ], [ 11.02847155794732, 6.249216923727164, 5.544197815591248 ], [ 8.540728042504515, 7.728522880749667, 9.36523698 ], [ 1.489570091579998, 6.243502102556069, 5.443699332689041 ], [ 3.8890305909501883, 7.737156685080808, 9.36523698 ], [ 11.02847155794732, 6.249216923727164, 0.699293504408752 ], [ 8.649051373459052, 4.790092005443866, 9.36523698 ], [ -0.00024201658472020006, 2.3269445625786194, 7.897084741155404 ], [ -0.0053722465587458, 10.12886211517816, 10.840103719149779 ], [ 6.237042844409863, 3.119689008402278, 9.36523698 ], [ 9.366688065510706, 6.251061086468355, 3.12174566 ], [ 0.0073399524446872005, 12.475602102765013, 0 ], [ 6.216545852597402, 9.362539312816969, 9.36523698 ], [ 3.123827403438437, 6.268114381926647, 3.12174566 ], [ 0.0073399524446872005, 12.475602102765013, 6.24349132 ] ]
[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg" ]
2024-05-07 00:00:00
[ 0.14814814814814814, 0.07407407407407407, 0.7777777777777778 ]
[ [ -0.00256841, 0.00203731, 0 ], [ 0.00203731, -0.00256616, 0 ], [ 0, 0, 0.00943843 ] ]
-186.927432
-186.927432
[ [ -0.00161095, -0.00091823, 0 ], [ 0.00091734, 0.00161145, 0 ], [ -0.00096657, 0.00096604, 0 ], [ 0.00082626, 0.00098596, 0 ], [ -0.0009855, -0.0008268, 0 ], [ -0.00096657, 0.00096604, 0 ], [ 0.00191555, -0.00002747, 0 ], [ 0.00002852, -0.00191553, 0 ], [ -0.00012805, -0.00270456, 0.00094954 ], [ -0.00187829, 0.00032149, 0.00160419 ], [ 0.00017811, 0.00148016, -0.00009558 ], [ -0.00100314, -0.00098335, 0.0010826 ], [ -0.00187829, 0.00032149, -0.00160419 ], [ -0.00012805, -0.00270456, -0.00094954 ], [ -0.00100314, -0.00098335, -0.0010826 ], [ 0.00017811, 0.00148016, 0.00009558 ], [ -0.00148006, -0.00017892, -0.00009558 ], [ 0.0009828, 0.00100369, 0.0010826 ], [ -0.00032253, 0.00187811, -0.00160419 ], [ 0.00270449, 0.00012955, -0.00094954 ], [ 0.00270449, 0.00012955, 0.00094954 ], [ -0.00032253, 0.00187811, 0.00160419 ], [ 0.0009828, 0.00100369, -0.0010826 ], [ -0.00148006, -0.00017892, 0.00009558 ], [ 0.00019837, -0.00124031, 0.00074989 ], [ -0.00201134, 0.00194977, 0 ], [ 0.00198864, -0.00153035, -0.00047737 ], [ -0.00047107, -0.00245266, -0.00098224 ], [ -0.00353727, 0.0059925, 0 ], [ 0.00184504, 0.00014327, 0.00109899 ], [ -0.00131849, 0.00171097, 0 ], [ 0.00198864, -0.00153035, 0.00047737 ], [ -0.00157246, -0.00124437, 0 ], [ 0.00184504, 0.00014327, -0.00109899 ], [ -0.00047107, -0.00245266, 0.00098224 ], [ 0.00019837, -0.00124031, -0.00074989 ], [ 0.00153145, -0.0019878, 0.00047737 ], [ 0.0024524, 0.00047242, -0.00098224 ], [ -0.0017117, 0.00131755, 0 ], [ -0.00014225, -0.00184512, -0.00109899 ], [ 0.00124042, -0.00019769, 0.00074989 ], [ 0.0012435, 0.00157314, 0 ], [ 0.0024524, 0.00047242, 0.00098224 ], [ -0.00599445, 0.00353396, 0 ], [ 0.00124042, -0.00019769, -0.00074989 ], [ -0.00195087, 0.00201027, 0 ], [ 0.00153145, -0.0019878, -0.00047737 ], [ -0.00014225, -0.00184512, 0.00109899 ], [ 0.00210614, 0.00088445, 0 ], [ -0.00088329, -0.00210663, 0 ], [ -0.00123526, 0.00123458, 0 ], [ 0.00096803, -0.00258147, 0 ], [ 0.002582, -0.00096661, 0 ], [ -0.00123526, 0.00123458, 0 ] ]
pbe
true
40
agm005266100-pbe-41
41
1