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Database
stringclasses 1
value | Material ID
stringlengths 7
12
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 761
1.75k
| condition_vector
stringlengths 200
239
|
|---|---|---|---|---|
JARVIS-DFT
|
JVASP-10
|
VSe2
|
data_[V1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3555]
_cell_length_b [3.3555]
_cell_length_c [6.2208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [VSe2]
_chemical_formula_sum '[V1 Se2]'
_cell_volume [60.6584]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2520 1
]
|
[0.378,0.473,0.608,0.604,0.158,0.319,0.734,0.945,0.699,0.797,0.897,0.942,0.66,0.342,0.632,0.805,0.485,0.76,0.712,0.991,1.0,0.409,0.248,0.248,0.167,0.143,0.139,0.138,0.095,0.081,0.078,0.072,0.064,0.025,0.021,0.014,0.012,0.007,0.004,0.004]
|
JARVIS-DFT
|
JVASP-64906
|
Be2OsRu
|
data_[Be4Os2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Os 2.2000 1.3000 0.6730
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.6672]
_cell_length_b [3.6672]
_cell_length_c [6.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Be2OsRu]
_chemical_formula_sum '[Be4 Os2 Ru2]'
_cell_volume [93.7332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.0000 1
Be Be1 2 0.0000 0.5000 0.7500 1
Os Os2 2 0.0000 0.0000 0.5000 1
Ru Ru3 2 0.0000 0.5000 0.2500 1
]
|
[0.305,0.483,0.642,0.514,0.553,0.988,0.781,0.836,0.584,0.811,0.806,0.885,0.284,0.384,0.63,0.716,0.875,0.926,0.924,-100,1.0,0.635,0.258,0.248,0.215,0.171,0.143,0.126,0.091,0.069,0.065,0.051,0.047,0.045,0.024,0.017,0.01,0.009,0.002,-100]
|
JARVIS-DFT
|
JVASP-86097
|
DyB6
|
data_[Dy1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0891]
_cell_length_b [4.0891]
_cell_length_c [4.0891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyB6]
_chemical_formula_sum '[Dy1 B6]'
_cell_volume [68.3717]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
B B1 6 0.1986 0.5000 0.5000 1
]
|
[0.344,0.241,0.554,0.424,0.611,0.765,0.765,0.492,0.813,0.997,0.86,0.716,0.952,0.906,-100,-100,-100,-100,-100,-100,1.0,0.7,0.502,0.421,0.286,0.277,0.277,0.213,0.198,0.186,0.131,0.103,0.089,0.026,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-90856
|
TiCuSiAs
|
data_[Ti2Cu2Si2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.5669]
_cell_length_b [3.5669]
_cell_length_c [9.3971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiCuSiAs]
_chemical_formula_sum '[Ti2 Cu2 Si2 As2]'
_cell_volume [119.5591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.2151 1
Si Si1 2 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
As As3 2 0.0000 0.5000 0.6925 1
]
|
[0.451,0.105,0.569,0.35,0.514,0.992,0.426,0.513,0.794,0.73,0.837,0.682,0.723,0.969,0.909,0.297,0.976,0.58,0.592,0.655,1.0,0.599,0.308,0.264,0.22,0.191,0.142,0.115,0.114,0.105,0.092,0.073,0.07,0.062,0.051,0.051,0.046,0.04,0.037,0.034]
|
JARVIS-DFT
|
JVASP-86968
|
Cd(AsO3)2
|
data_[Cd1As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.9272]
_cell_length_b [4.9272]
_cell_length_c [4.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Cd(AsO3)2]
_chemical_formula_sum '[Cd1 As2 O6]'
_cell_volume [103.1879]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3758 0.7119 1
]
|
[0.308,0.585,0.405,0.516,0.671,0.729,0.674,0.935,0.988,0.937,0.407,0.81,0.862,0.991,0.455,0.201,0.861,0.865,0.471,0.472,1.0,0.4,0.311,0.212,0.207,0.117,0.093,0.086,0.081,0.079,0.068,0.068,0.064,0.063,0.057,0.056,0.04,0.021,0.02,0.019]
|
JARVIS-DFT
|
JVASP-22556
|
SrFeO3
|
data_[Sr1Fe1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7909]
_cell_length_b [3.7909]
_cell_length_c [3.7909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrFeO3]
_chemical_formula_sum '[Sr1 Fe1 O3]'
_cell_volume [54.4794]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.371,0.533,0.664,0.78,0.889,0.458,0.995,0.943,0.601,0.261,0.835,0.835,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.379,0.37,0.215,0.159,0.129,0.073,0.038,0.008,0.007,0.007,0.007,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-14873
|
SrB6
|
data_[Sr1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1913]
_cell_length_b [4.1913]
_cell_length_c [4.1913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrB6]
_chemical_formula_sum '[Sr1 B6]'
_cell_volume [73.6266]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
B B1 6 0.2028 0.5000 0.5000 1
]
|
[0.335,0.54,0.413,0.236,0.744,0.744,0.48,0.79,0.595,0.966,0.835,0.697,0.923,0.88,-100,-100,-100,-100,-100,-100,1.0,0.463,0.432,0.392,0.296,0.296,0.225,0.212,0.204,0.154,0.115,0.084,0.07,0.014,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-14014
|
TbMnSi
|
data_[Tb4Mn4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.8775
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0385]
_cell_length_b [4.1574]
_cell_length_c [7.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbMnSi]
_chemical_formula_sum '[Tb4 Mn4 Si4]'
_cell_volume [216.8666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0015 0.2500 0.3136 1
Mn Mn1 4 0.1391 0.2500 0.9397 1
Si Si2 4 0.2074 0.7500 0.1081 1
]
|
[0.395,0.387,0.273,0.429,0.281,0.484,0.391,0.759,0.648,0.662,0.473,0.448,0.621,0.635,0.83,0.676,0.599,0.567,0.267,0.645,1.0,0.825,0.53,0.371,0.33,0.306,0.285,0.245,0.215,0.208,0.197,0.195,0.147,0.14,0.115,0.111,0.105,0.103,0.096,0.092]
|
JARVIS-DFT
|
JVASP-28634
|
MoW3(SeS3)2
|
data_[Mo1W3Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2250]
_cell_length_b [3.2250]
_cell_length_c [34.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoW3(SeS3)2]
_chemical_formula_sum '[Mo1 W3 Se2 S6]'
_cell_volume [307.5215]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.0935 1
W W1 1 0.0000 0.0000 0.4721 1
W W2 1 0.3333 0.6667 0.2825 1
W W3 1 0.3333 0.6667 0.6549 1
Se Se4 1 0.0000 0.0000 0.2321 1
Se Se5 1 0.0000 0.0000 0.3329 1
S S6 1 0.0000 0.0000 0.6091 1
S S7 1 0.0000 0.0000 0.7007 1
S S8 1 0.3333 0.6667 0.0479 1
S S9 1 0.3333 0.6667 0.1390 1
S S10 1 0.3333 0.6667 0.4263 1
S S11 1 0.3333 0.6667 0.5179 1
]
|
[0.029,0.144,0.428,0.058,0.528,0.173,0.356,0.367,0.086,0.635,0.386,0.551,0.445,0.654,0.412,0.789,0.361,0.357,0.941,0.818,1.0,0.081,0.057,0.054,0.025,0.022,0.019,0.017,0.016,0.014,0.013,0.011,0.011,0.01,0.009,0.009,0.008,0.008,0.007,0.006]
|
JARVIS-DFT
|
JVASP-28704
|
Mo3W(Se3S)2
|
data_[Mo3W1Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2921]
_cell_length_b [3.2921]
_cell_length_c [34.9782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(Se3S)2]
_chemical_formula_sum '[Mo3 W1 Se6 S2]'
_cell_volume [328.3103]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.0967 1
Mo Mo1 1 0.3333 0.6667 0.2791 1
Mo Mo2 1 0.3333 0.6667 0.6584 1
W W3 1 0.0000 0.0000 0.4687 1
Se Se4 1 0.0000 0.0000 0.2309 1
Se Se5 1 0.0000 0.0000 0.3273 1
Se Se6 1 0.0000 0.0000 0.6102 1
Se Se7 1 0.0000 0.0000 0.7066 1
Se Se8 1 0.3333 0.6667 0.4202 1
Se Se9 1 0.3333 0.6667 0.5172 1
S S10 1 0.3333 0.6667 0.0528 1
S S11 1 0.3333 0.6667 0.1406 1
]
|
[0.028,0.419,0.141,0.056,0.516,0.349,0.621,0.435,0.403,0.169,0.77,0.538,0.915,0.377,0.084,0.35,0.639,0.839,0.621,0.112,1.0,0.05,0.046,0.04,0.023,0.02,0.014,0.009,0.009,0.008,0.008,0.008,0.008,0.007,0.007,0.007,0.006,0.005,0.005,0.005]
|
JARVIS-DFT
|
JVASP-90228
|
Ag2IO6
|
data_[Ag6I3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5928]
_cell_length_b [5.5928]
_cell_length_c [14.4346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ag2IO6]
_chemical_formula_sum '[Ag6 I3 O18]'
_cell_volume [391.0134]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 6 0.0000 0.0000 0.2116 1
I I1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0096 0.2767 0.0810 1
]
|
[0.215,0.356,0.402,0.343,0.665,0.546,0.634,0.501,0.626,0.748,0.418,0.558,0.873,0.744,0.948,0.556,0.952,0.753,0.839,0.246,1.0,0.664,0.5,0.443,0.275,0.255,0.204,0.196,0.184,0.157,0.109,0.101,0.099,0.081,0.076,0.07,0.068,0.068,0.063,0.061]
|
JARVIS-DFT
|
JVASP-86436
|
LiSbF6
|
data_[Li3Sb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0373]
_cell_length_b [5.0373]
_cell_length_c [13.7641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiSbF6]
_chemical_formula_sum '[Li3 Sb3 F18]'
_cell_volume [302.4639]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Sb Sb1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0095 0.6388 0.7475 1
]
|
[0.268,0.237,0.454,0.215,0.601,0.368,0.43,0.55,0.711,0.466,0.639,0.624,0.694,0.484,0.803,0.734,0.396,0.566,0.751,0.596,1.0,0.986,0.547,0.427,0.338,0.286,0.187,0.168,0.143,0.142,0.141,0.129,0.114,0.099,0.093,0.088,0.088,0.081,0.079,0.078]
|
JARVIS-DFT
|
JVASP-15345
|
YCoC2
|
data_[Y2Co2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.5666]
_cell_length_b [4.5096]
_cell_length_c [6.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YCoC2]
_chemical_formula_sum '[Y2 Co2 C4]'
_cell_volume [96.5971]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.9971 1
Co Co1 2 0.5000 0.0000 0.6150 1
C C2 4 0.5000 0.1520 0.3040 1
]
|
[0.393,0.436,0.554,0.444,0.331,0.274,0.774,0.636,0.563,0.569,0.825,0.907,0.752,0.743,0.832,0.957,0.628,0.671,0.925,0.641,1.0,0.224,0.192,0.181,0.164,0.153,0.123,0.123,0.121,0.117,0.108,0.089,0.076,0.075,0.07,0.07,0.058,0.046,0.035,0.032]
|
JARVIS-DFT
|
JVASP-86726
|
LuNi4Sn
|
data_[Lu4Ni16Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9965]
_cell_length_b [6.9965]
_cell_length_c [6.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LuNi4Sn]
_chemical_formula_sum '[Lu4 Ni16 Sn4]'
_cell_volume [342.4924]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1249 0.1249 0.3751 1
Sn Sn2 4 0.2500 0.2500 0.7500 1
]
|
[0.476,0.404,0.776,0.776,0.857,0.726,0.499,0.244,0.982,0.638,0.904,0.283,0.656,0.92,0.92,0.581,-100,-100,-100,-100,1.0,0.596,0.305,0.305,0.226,0.221,0.174,0.113,0.104,0.031,0.027,0.023,0.008,0.004,0.004,0.002,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-90532
|
FeOF
|
data_[Fe9O9F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [4.8395]
_cell_length_b [4.8395]
_cell_length_c [14.0680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe9 O9 F9]'
_cell_volume [285.3410]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.1432 1
Fe Fe1 3 0.0000 0.0000 0.3470 1
Fe Fe2 3 0.0000 0.0000 0.6740 1
O O3 9 0.0148 0.6769 0.4078 1
F F4 9 0.0118 0.3635 0.9204 1
]
|
[0.275,0.605,0.37,0.467,0.413,0.21,0.246,0.744,0.428,0.563,0.799,0.717,0.607,0.665,0.502,0.754,0.785,0.985,0.781,0.88,1.0,0.905,0.785,0.768,0.618,0.568,0.463,0.422,0.288,0.284,0.27,0.23,0.127,0.122,0.116,0.108,0.077,0.073,0.072,0.07]
|
JARVIS-DFT
|
JVASP-97984
|
TbTaO4
|
data_[Tb2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1571]
_cell_length_b [5.4839]
_cell_length_c [5.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TbTaO4]
_chemical_formula_sum '[Tb2 Ta2 O8]'
_cell_volume [150.3329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.2351 0.2500 1
Ta Ta1 2 0.5000 0.3054 0.7500 1
O O2 4 0.2512 0.0820 0.6003 1
O O3 4 0.2678 0.4382 0.9912 1
]
|
[0.311,0.337,0.375,0.541,0.529,0.363,0.389,0.514,0.616,0.636,0.582,0.681,0.662,0.642,0.264,0.616,0.41,0.632,0.701,0.591,1.0,0.804,0.248,0.224,0.224,0.197,0.191,0.169,0.163,0.135,0.117,0.111,0.11,0.091,0.088,0.084,0.075,0.075,0.07,0.062]
|
JARVIS-DFT
|
JVASP-48166
|
LiMn5O3F5
|
data_[Li2Mn10O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9206]
_cell_length_b [6.2108]
_cell_length_c [6.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiMn5O3F5]
_chemical_formula_sum '[Li2 Mn10 O6 F10]'
_cell_volume [350.8837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1084 0.5000 0.3527 1
Mn Mn1 4 0.3735 0.2400 0.3611 1
Mn Mn2 2 0.1254 0.5000 0.8706 1
Mn Mn3 2 0.2888 0.0000 0.7807 1
Mn Mn4 2 0.4686 0.5000 0.0072 1
O O5 2 0.3489 0.5000 0.1390 1
O O6 2 0.3877 0.0000 0.1529 1
O O7 2 0.3998 0.0000 0.6162 1
F F8 4 0.1211 0.2572 0.1343 1
F F9 4 0.1319 0.2602 0.6130 1
F F10 2 0.3692 0.5000 0.6139 1
]
|
[0.374,0.316,0.651,0.452,0.371,0.313,0.37,0.369,0.374,0.653,0.595,0.449,0.221,0.223,0.662,0.648,0.191,0.495,0.371,0.593,1.0,0.614,0.444,0.417,0.411,0.375,0.334,0.321,0.32,0.31,0.289,0.279,0.259,0.257,0.237,0.203,0.195,0.194,0.181,0.139]
|
JARVIS-DFT
|
JVASP-98224
|
Ni3Te2
|
data_[Ni6Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1076]
_cell_length_b [3.8114]
_cell_length_c [7.5511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ni3Te2]
_chemical_formula_sum '[Ni6 Te4]'
_cell_volume [175.7184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0059 0.2500 0.6226 1
Ni Ni1 2 0.0081 0.7500 0.8707 1
Ni Ni2 2 0.2885 0.7500 0.1354 1
Te Te3 2 0.2825 0.2500 0.3816 1
Te Te4 2 0.2874 0.2500 0.8807 1
]
|
[0.495,0.505,0.307,0.41,0.53,0.536,0.371,0.305,0.313,0.404,0.495,0.78,0.325,0.161,0.748,0.964,0.963,0.13,0.985,0.97,1.0,0.842,0.657,0.5,0.449,0.424,0.414,0.353,0.305,0.3,0.295,0.262,0.206,0.188,0.162,0.146,0.138,0.131,0.13,0.121]
|
JARVIS-DFT
|
JVASP-97799
|
BaGe2
|
data_[Ba8Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1513]
_cell_length_b [6.8507]
_cell_length_c [11.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaGe2]
_chemical_formula_sum '[Ba8 Ge16]'
_cell_volume [732.6872]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0148 0.2500 0.1915 1
Ba Ba1 4 0.1559 0.7500 0.4070 1
Ge Ge2 8 0.1922 0.0620 0.6495 1
Ge Ge3 4 0.0737 0.7500 0.0926 1
Ge Ge4 4 0.1946 0.2500 0.4587 1
]
|
[0.336,0.292,0.289,0.273,0.354,0.373,0.447,0.247,0.357,0.402,0.387,0.403,0.335,0.416,0.448,0.471,0.524,0.34,0.275,0.642,1.0,0.796,0.739,0.736,0.691,0.604,0.495,0.459,0.397,0.39,0.378,0.378,0.313,0.287,0.284,0.26,0.242,0.239,0.23,0.207]
|
JARVIS-DFT
|
JVASP-28565
|
Te2Mo2W(SeS)2
|
data_[Te2Mo2W1Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3542]
_cell_length_b [3.3542]
_cell_length_c [29.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2Mo2W(SeS)2]
_chemical_formula_sum '[Te2 Mo2 W1 Se2 S2]'
_cell_volume [284.7747]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.2789 1
Te Te1 1 0.0000 0.0000 0.4088 1
Mo Mo2 1 0.0000 0.0000 0.1146 1
Mo Mo3 1 0.3333 0.6667 0.3439 1
W W4 1 0.0000 0.0000 0.5825 1
Se Se5 1 0.3333 0.6667 0.5253 1
Se Se6 1 0.3333 0.6667 0.6397 1
S S7 1 0.3333 0.6667 0.0628 1
S S8 1 0.3333 0.6667 0.1665 1
]
|
[0.034,0.135,0.067,0.4,0.419,0.342,0.488,0.515,0.608,0.344,0.101,0.888,0.369,0.571,0.609,0.747,0.202,0.76,0.625,0.698,1.0,0.05,0.049,0.046,0.04,0.025,0.019,0.016,0.016,0.013,0.013,0.008,0.008,0.008,0.007,0.007,0.007,0.007,0.006,0.005]
|
JARVIS-DFT
|
JVASP-86205
|
Sm(Sb3Os)4
|
data_[Sm2Sb24Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.4422]
_cell_length_b [9.4422]
_cell_length_c [9.4422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Sm(Sb3Os)4]
_chemical_formula_sum '[Sm2 Sb24 Os8]'
_cell_volume [841.8244]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Sb Sb1 24 0.0000 0.3380 0.1560 1
Os Os2 8 0.2500 0.2500 0.2500 1
]
|
[0.333,0.524,0.476,0.395,0.297,0.547,0.547,0.209,0.974,0.974,0.747,0.691,0.632,0.632,0.94,0.94,0.729,0.991,0.991,0.991,1.0,0.62,0.512,0.477,0.307,0.284,0.284,0.279,0.251,0.251,0.176,0.166,0.142,0.142,0.13,0.13,0.12,0.108,0.108,0.108]
|
JARVIS-DFT
|
JVASP-42300
|
Li4Mn3Cr3O12
|
data_[Li16Mn12Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F222]
_cell_length_a [5.5921]
_cell_length_b [8.7556]
_cell_length_c [16.6608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Li4Mn3Cr3O12]
_chemical_formula_sum '[Li16 Mn12 Cr12 O48]'
_cell_volume [815.7582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.3301 1
Li Li1 8 0.2500 0.2500 0.5803 1
Mn Mn2 8 0.2500 0.2500 0.0860 1
Mn Mn3 4 0.2500 0.2500 0.7500 1
Cr Cr4 8 0.0000 0.0000 0.1653 1
Cr Cr5 4 0.0000 0.0000 0.5000 1
O O6 16 0.0143 0.2744 0.6660 1
O O7 16 0.2407 0.4705 0.0869 1
O O8 8 0.0000 0.2244 0.5000 1
O O9 8 0.2500 0.0316 0.7500 1
]
|
[0.275,0.512,0.458,0.706,0.64,0.426,0.587,0.591,0.424,0.427,0.744,0.75,0.851,0.908,0.854,0.914,0.809,0.681,0.684,0.813,1.0,0.407,0.25,0.224,0.131,0.113,0.104,0.102,0.071,0.069,0.054,0.052,0.048,0.048,0.048,0.047,0.034,0.028,0.027,0.023]
|
JARVIS-DFT
|
JVASP-50332
|
Na2CuO2
|
data_[Na4Cu2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9930]
_cell_length_b [4.5025]
_cell_length_c [9.8416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2CuO2]
_chemical_formula_sum '[Na4 Cu2 O4]'
_cell_volume [132.6235]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.3141 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.3670 1
]
|
[0.241,0.453,0.376,0.65,0.445,0.4,0.58,0.2,0.761,0.451,0.689,0.806,0.849,0.623,0.79,0.779,0.739,0.908,0.764,0.347,1.0,0.678,0.455,0.412,0.409,0.357,0.294,0.135,0.123,0.105,0.095,0.093,0.092,0.082,0.073,0.071,0.068,0.065,0.055,0.053]
|
JARVIS-DFT
|
JVASP-98167
|
FeH8(ClO2)2
|
data_[Fe2H16Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8514]
_cell_length_b [6.9066]
_cell_length_c [8.4092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH8(ClO2)2]
_chemical_formula_sum '[Fe2 H16 Cl4 O8]'
_cell_volume [317.3571]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1095 0.0734 0.7066 1
H H2 4 0.1127 0.0731 0.3480 1
H H3 4 0.3704 0.7291 0.4990 1
H H4 4 0.3721 0.7254 0.6853 1
Cl Cl5 4 0.3231 0.2374 0.5803 1
O O6 4 0.0014 0.5005 0.7502 1
O O7 4 0.2605 0.7194 0.5649 1
]
|
[0.34,0.19,0.469,0.229,0.18,0.252,0.252,0.478,0.467,0.466,0.293,0.556,0.589,0.387,0.686,0.687,0.37,0.597,0.408,0.597,1.0,0.799,0.581,0.526,0.483,0.433,0.421,0.363,0.317,0.317,0.277,0.17,0.166,0.163,0.151,0.148,0.146,0.144,0.142,0.14]
|
JARVIS-DFT
|
JVASP-1996
|
NaI
|
data_[Na4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4293]
_cell_length_b [6.4293]
_cell_length_c [6.4293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaI]
_chemical_formula_sum '[Na4 I4]'
_cell_volume [265.7607]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
]
|
[0.308,0.266,0.441,0.521,0.721,0.545,0.799,0.7,0.856,0.856,0.637,0.949,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.867,0.756,0.424,0.34,0.268,0.249,0.177,0.137,0.137,0.125,0.079,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-98284
|
Ce2Al16Pt9
|
data_[Ce4Al32Pt18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1583]
_cell_length_b [12.0741]
_cell_length_c [18.3570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce2Al16Pt9]
_chemical_formula_sum '[Ce4 Al32 Pt18]'
_cell_volume [921.6488]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.5000 0.2730 1
Al Al1 8 0.0000 0.1918 0.2961 1
Al Al2 8 0.0000 0.3287 0.4213 1
Al Al3 8 0.0000 0.3819 0.1092 1
Al Al4 4 0.0000 0.0000 0.0870 1
Al Al5 4 0.0000 0.1114 0.5000 1
Pt Pt6 8 0.0000 0.1848 0.1603 1
Pt Pt7 4 0.0000 0.0000 0.3734 1
Pt Pt8 4 0.0000 0.2579 0.0000 1
Pt Pt9 2 0.0000 0.5000 0.5000 1
]
|
[0.294,0.333,0.295,0.532,0.484,0.483,0.398,0.365,0.282,0.478,0.361,0.329,0.324,0.441,0.771,0.574,0.344,0.557,0.408,0.452,1.0,0.551,0.495,0.387,0.368,0.349,0.209,0.199,0.196,0.195,0.191,0.19,0.185,0.176,0.167,0.165,0.131,0.105,0.098,0.097]
|
JARVIS-DFT
|
JVASP-107772
|
Bi3Sb
|
data_[Bi9Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5336]
_cell_length_b [4.5336]
_cell_length_c [23.8878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi3Sb]
_chemical_formula_sum '[Bi9 Sb3]'
_cell_volume [425.2065]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 3 0.0000 0.0000 0.1149 1
Bi Bi1 3 0.0000 0.0000 0.6193 1
Bi Bi2 3 0.0000 0.0000 0.8831 1
Sb Sb3 3 0.0000 0.0000 0.3826 1
]
|
[0.302,0.442,0.421,0.543,0.719,0.689,0.788,0.623,0.802,0.493,0.506,0.996,0.94,0.248,0.656,0.512,0.952,0.745,0.967,0.265,1.0,0.387,0.375,0.208,0.182,0.146,0.124,0.122,0.07,0.067,0.06,0.058,0.056,0.054,0.051,0.05,0.046,0.041,0.037,0.032]
|
JARVIS-DFT
|
JVASP-60702
|
Pd(Se4Cl)2
|
data_[Pd4Se32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0671]
_cell_length_b [13.8054]
_cell_length_c [9.6014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Pd(Se4Cl)2]
_chemical_formula_sum '[Pd4 Se32 Cl8]'
_cell_volume [1201.8509]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 4 0.0000 0.0000 0.5000 1
Se Se1 8 0.0880 0.7284 0.1883 1
Se Se2 8 0.0890 0.6265 0.3836 1
Se Se3 8 0.1229 0.0275 0.1564 1
Se Se4 8 0.2040 0.6166 0.0169 1
Cl Cl5 8 0.1030 0.1089 0.6589 1
]
|
[0.318,0.324,0.229,0.337,0.176,0.372,0.374,0.142,0.554,0.49,0.409,0.251,0.207,0.233,0.564,0.36,0.395,0.575,0.561,0.505,1.0,0.94,0.805,0.698,0.596,0.468,0.413,0.412,0.387,0.377,0.366,0.36,0.341,0.341,0.314,0.31,0.296,0.282,0.254,0.239]
|
JARVIS-DFT
|
JVASP-89265
|
Fe2SiO4
|
data_[Fe8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3010]
_cell_length_b [6.0079]
_cell_length_c [4.9278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2SiO4]
_chemical_formula_sum '[Fe8 Si4 O16]'
_cell_volume [304.9650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2260 0.7500 0.4842 1
Si Si2 4 0.0956 0.2500 0.4304 1
O O3 8 0.1662 0.0331 0.2843 1
O O4 4 0.0531 0.7500 0.7032 1
O O5 4 0.0941 0.2500 0.7621 1
]
|
[0.401,0.353,0.568,0.391,0.277,0.384,0.692,0.57,0.686,0.405,0.626,0.637,0.737,0.436,0.387,0.79,0.222,0.439,0.555,0.726,1.0,0.809,0.785,0.711,0.663,0.352,0.307,0.278,0.216,0.172,0.17,0.148,0.137,0.132,0.131,0.124,0.12,0.114,0.11,0.104]
|
JARVIS-DFT
|
JVASP-1372
|
AlAs
|
data_[Al4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7251]
_cell_length_b [5.7251]
_cell_length_c [5.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al4 As4]'
_cell_volume [187.6503]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
As As1 4 0.2500 0.2500 0.2500 1
]
|
[0.3,0.497,0.589,0.917,0.347,0.799,0.987,0.987,0.724,0.823,0.618,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.599,0.446,0.199,0.19,0.178,0.14,0.14,0.096,0.062,0.049,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-98225
|
KBi
|
data_[K16Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.2247]
_cell_length_b [7.2964]
_cell_length_c [13.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBi]
_chemical_formula_sum '[K16 Bi16]'
_cell_volume [1281.0177]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1026 0.7039 0.4609 1
K K1 4 0.1546 0.0687 0.6927 1
K K2 4 0.3449 0.1254 0.0575 1
K K3 4 0.3853 0.6339 0.8597 1
Bi Bi4 4 0.0800 0.2087 0.3914 1
Bi Bi5 4 0.1130 0.5609 0.7282 1
Bi Bi6 4 0.3834 0.6136 0.1283 1
Bi Bi7 4 0.4260 0.1464 0.8226 1
]
|
[0.209,0.195,0.303,0.239,0.218,0.151,0.296,0.411,0.337,0.326,0.159,0.365,0.34,0.351,0.171,0.433,0.306,0.313,0.356,0.385,1.0,0.897,0.619,0.572,0.552,0.487,0.469,0.456,0.444,0.416,0.394,0.328,0.294,0.289,0.289,0.288,0.261,0.254,0.208,0.159]
|
JARVIS-DFT
|
JVASP-97499
|
K4MnMo4O15
|
data_[K8Mn2Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.8775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.3733]
_cell_length_b [10.3733]
_cell_length_c [8.0667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K4MnMo4O15]
_chemical_formula_sum '[K8 Mn2 Mo8 O30]'
_cell_volume [751.7201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0876 0.3885 0.8660 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.3333 0.6667 0.5420 1
Mo Mo4 6 0.0160 0.3401 0.3611 1
Mo Mo5 2 0.3333 0.6667 0.1432 1
O O6 6 0.0079 0.2693 0.5596 1
O O7 6 0.0088 0.2177 0.2044 1
O O8 6 0.1434 0.6359 0.6651 1
O O9 6 0.1745 0.6536 0.0500 1
O O10 6 0.1877 0.5195 0.3445 1
]
|
[0.311,0.332,0.226,0.331,0.122,0.384,0.576,0.53,0.109,0.647,0.354,0.542,0.552,0.61,0.164,0.46,0.419,0.689,0.588,0.317,1.0,0.959,0.649,0.259,0.259,0.236,0.227,0.196,0.19,0.186,0.177,0.16,0.145,0.135,0.126,0.124,0.124,0.111,0.103,0.103]
|
JARVIS-DFT
|
JVASP-63912
|
Ba4CaRe
|
data_[Ba16Ca4Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.7865]
_cell_length_b [9.7865]
_cell_length_c [9.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4CaRe]
_chemical_formula_sum '[Ba16 Ca4 Re4]'
_cell_volume [937.3064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1270 0.1270 0.3730 1
Ca Ca1 4 0.2500 0.2500 0.7500 1
Re Re2 4 0.0000 0.0000 0.0000 1
]
|
[0.337,0.352,0.537,0.537,0.588,0.827,0.827,0.286,0.7,0.174,0.691,0.956,0.956,0.504,0.964,0.201,0.408,0.458,0.868,0.803,1.0,0.465,0.358,0.358,0.307,0.23,0.23,0.205,0.192,0.189,0.127,0.122,0.122,0.089,0.082,0.071,0.07,0.055,0.049,0.045]
|
JARVIS-DFT
|
JVASP-64045
|
Ba4TaZn
|
data_[Ba16Ta4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.8729]
_cell_length_b [9.8729]
_cell_length_c [9.8729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4TaZn]
_chemical_formula_sum '[Ba16 Ta4 Zn4]'
_cell_volume [962.3455]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1247 0.1247 0.3753 1
Ta Ta1 4 0.2500 0.2500 0.7500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
]
|
[0.334,0.349,0.532,0.532,0.583,0.284,0.819,0.819,0.693,0.684,0.946,0.946,0.173,0.5,0.953,0.404,0.795,0.859,0.2,0.658,1.0,0.43,0.363,0.363,0.314,0.236,0.228,0.228,0.178,0.128,0.124,0.124,0.109,0.103,0.076,0.057,0.051,0.05,0.046,0.045]
|
JARVIS-DFT
|
JVASP-64003
|
Ba4TeSe
|
data_[Ba16Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.8031]
_cell_length_b [9.8031]
_cell_length_c [9.8031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4TeSe]
_chemical_formula_sum '[Ba16 Te4 Se4]'
_cell_volume [942.0984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1249 0.3751 0.1249 1
Te Te1 4 0.0000 0.0000 0.0000 1
Se Se2 4 0.2500 0.2500 0.7500 1
]
|
[0.336,0.351,0.536,0.536,0.587,0.826,0.826,0.699,0.286,0.174,0.69,0.954,0.954,0.407,0.962,0.504,0.866,0.445,0.801,0.663,1.0,0.496,0.358,0.358,0.327,0.225,0.225,0.204,0.19,0.145,0.126,0.123,0.123,0.093,0.088,0.08,0.053,0.042,0.04,0.035]
|
JARVIS-DFT
|
JVASP-64983
|
BeCu4W
|
data_[Be4Cu16W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7090]
_cell_length_b [6.7090]
_cell_length_c [6.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeCu4W]
_chemical_formula_sum '[Be4 Cu16 W4]'
_cell_volume [301.9785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1
Cu Cu1 16 0.1252 0.1252 0.6252 1
W W2 4 0.2500 0.2500 0.2500 1
]
|
[0.498,0.295,0.521,0.255,0.421,0.815,0.815,0.901,0.687,0.761,0.668,0.969,0.969,0.952,0.608,-100,-100,-100,-100,-100,1.0,0.351,0.349,0.329,0.318,0.297,0.297,0.198,0.135,0.114,0.075,0.068,0.068,0.056,0.01,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-97570
|
Na2Cr2O7
|
data_[Na4Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9489]
_cell_length_b [6.9791]
_cell_length_c [7.3114]
_cell_angle_alpha [62.0744]
_cell_angle_beta [85.4744]
_cell_angle_gamma [83.6269]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Cr2O7]
_chemical_formula_sum '[Na4 Cr4 O14]'
_cell_volume [311.2086]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1587 0.1145 0.2506 1
Na Na1 2 0.3771 0.2631 0.6770 1
Cr Cr2 2 0.1304 0.6252 0.2000 1
Cr Cr3 2 0.3439 0.7469 0.7609 1
O O4 2 0.0863 0.2573 0.8772 1
O O5 2 0.1228 0.3887 0.4031 1
O O6 2 0.1691 0.9187 0.6251 1
O O7 2 0.2462 0.5651 0.0036 1
O O8 2 0.2588 0.7847 0.2368 1
O O9 2 0.4419 0.6067 0.6466 1
O O10 2 0.4970 0.1149 0.2089 1
]
|
[0.305,0.307,0.322,0.319,0.224,0.204,0.33,0.285,0.16,0.323,0.309,0.52,0.206,0.314,0.301,0.162,0.437,0.365,0.464,0.373,1.0,0.987,0.92,0.638,0.62,0.609,0.592,0.348,0.266,0.234,0.234,0.231,0.227,0.221,0.2,0.197,0.182,0.182,0.169,0.16]
|
JARVIS-DFT
|
JVASP-64240
|
Ba4HgPb
|
data_[Ba16Hg4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0815]
_cell_length_b [10.0815]
_cell_length_c [10.0815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4HgPb]
_chemical_formula_sum '[Ba16 Hg4 Pb4]'
_cell_volume [1024.6629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1242 0.1242 0.6242 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.2500 0.2500 0.2500 1
]
|
[0.326,0.278,0.52,0.52,0.57,0.341,0.799,0.799,0.489,0.669,0.922,0.922,0.677,0.776,0.643,0.838,0.899,0.899,0.929,0.396,1.0,0.402,0.373,0.373,0.307,0.274,0.239,0.239,0.185,0.133,0.13,0.13,0.115,0.097,0.083,0.05,0.05,0.05,0.048,0.007]
|
JARVIS-DFT
|
JVASP-64584
|
Ba4NaGe
|
data_[Ba16Na4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.2092]
_cell_length_b [10.2092]
_cell_length_c [10.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4NaGe]
_chemical_formula_sum '[Ba16 Na4 Ge4]'
_cell_volume [1064.0917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1230 0.1230 0.3770 1
Na Na1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.2500 0.2500 0.7500 1
]
|
[0.322,0.337,0.167,0.513,0.513,0.562,0.668,0.391,0.788,0.788,0.427,0.915,0.66,0.59,0.908,0.908,0.944,0.725,0.725,0.274,1.0,0.734,0.551,0.364,0.364,0.362,0.308,0.24,0.23,0.23,0.154,0.128,0.128,0.125,0.12,0.12,0.08,0.07,0.07,0.068]
|
JARVIS-DFT
|
JVASP-64719
|
Ba4YNb
|
data_[Ba16Y4Nb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0751]
_cell_length_b [10.0751]
_cell_length_c [10.0751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4YNb]
_chemical_formula_sum '[Ba16 Y4 Nb4]'
_cell_volume [1022.6945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1245 0.1245 0.3755 1
Y Y1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.2500 0.2500 0.7500 1
]
|
[0.327,0.342,0.521,0.521,0.57,0.8,0.8,0.678,0.278,0.169,0.669,0.922,0.922,0.396,0.93,0.489,0.839,0.433,0.598,0.96,1.0,0.525,0.361,0.361,0.336,0.225,0.225,0.22,0.171,0.17,0.127,0.12,0.12,0.11,0.093,0.072,0.054,0.051,0.04,0.038]
|
JARVIS-DFT
|
JVASP-65062
|
Ca4BeW
|
data_[Ca16Be4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.6535]
_cell_length_b [8.6535]
_cell_length_c [8.6535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ca4BeW]
_chemical_formula_sum '[Ca16 Be4 W4]'
_cell_volume [648.0041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1245 0.1245 0.3755 1
Be Be1 4 0.0000 0.0000 0.0000 1
W W2 4 0.2500 0.2500 0.7500 1
]
|
[0.382,0.197,0.324,0.228,0.613,0.613,0.399,0.96,0.96,0.522,0.672,0.575,0.508,0.794,0.707,0.718,0.718,0.805,0.929,0.762,1.0,0.46,0.431,0.43,0.334,0.334,0.279,0.21,0.21,0.21,0.186,0.177,0.129,0.114,0.102,0.101,0.101,0.1,0.091,0.077]
|
JARVIS-DFT
|
JVASP-65101
|
BeReBi4
|
data_[Be4Re4Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Re 1.9000 1.3500 0.7125
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.0346]
_cell_length_b [9.0346]
_cell_length_c [9.0346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeReBi4]
_chemical_formula_sum '[Be4 Re4 Bi16]'
_cell_volume [737.4406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1
Re Re1 4 0.2500 0.2500 0.7500 1
Bi Bi2 16 0.1254 0.3746 0.1254 1
]
|
[0.365,0.382,0.189,0.585,0.585,0.641,0.766,0.91,0.91,0.443,0.485,0.756,0.674,0.218,0.31,0.834,0.834,0.957,0.805,0.499,1.0,0.673,0.466,0.364,0.364,0.34,0.283,0.238,0.238,0.193,0.141,0.128,0.107,0.091,0.087,0.059,0.059,0.059,0.047,0.041]
|
JARVIS-DFT
|
JVASP-64377
|
Ba4LiHf
|
data_[Ba16Li4Hf4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.2597]
_cell_length_b [10.2597]
_cell_length_c [10.2597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4LiHf]
_chemical_formula_sum '[Ba16 Li4 Hf4]'
_cell_volume [1079.9663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1240 0.1240 0.3760 1
Li Li1 4 0.0000 0.0000 0.0000 1
Hf Hf2 4 0.2500 0.2500 0.7500 1
]
|
[0.321,0.335,0.511,0.511,0.166,0.559,0.783,0.783,0.664,0.273,0.192,0.656,0.902,0.902,0.389,0.909,0.425,0.436,0.587,0.48,1.0,0.543,0.368,0.368,0.324,0.316,0.237,0.237,0.23,0.146,0.135,0.132,0.125,0.125,0.107,0.096,0.086,0.082,0.074,0.066]
|
JARVIS-DFT
|
JVASP-89025
|
Na2Si2Se5
|
data_[Na16Si16Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.3919]
_cell_length_b [13.2153]
_cell_length_c [10.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2Si2Se5]
_chemical_formula_sum '[Na16 Si16 Se40]'
_cell_volume [1930.9866]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1490 0.0000 0.0000 1
Na Na1 8 0.1722 0.2455 0.7500 1
Si Si2 8 0.0000 0.2543 0.0806 1
Si Si3 8 0.1362 0.4535 0.2500 1
Se Se4 16 0.1440 0.3526 0.0754 1
Se Se5 8 0.0000 0.1557 0.5853 1
Se Se6 8 0.2265 0.0479 0.2500 1
Se Se7 4 0.0000 0.1503 0.2500 1
Se Se8 4 0.0000 0.4410 0.7500 1
]
|
[0.311,0.316,0.524,0.361,0.329,0.345,0.235,0.21,0.298,0.557,0.348,0.314,0.554,0.449,0.138,0.233,0.652,0.585,0.296,0.396,1.0,0.81,0.597,0.415,0.33,0.3,0.262,0.226,0.193,0.19,0.182,0.175,0.16,0.158,0.147,0.145,0.138,0.125,0.115,0.115]
|
JARVIS-DFT
|
JVASP-28397
|
SiS
|
data_[Si4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [6.6559]
_cell_length_b [23.9405]
_cell_length_c [3.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [SiS]
_chemical_formula_sum '[Si4 S4]'
_cell_volume [630.8124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2500 0.0278 0.7500 1
S S1 4 0.0000 0.0853 0.6975 1
]
|
[0.041,0.082,0.123,0.279,0.263,0.3,0.364,0.52,0.551,0.342,0.39,0.325,0.493,0.583,0.253,0.323,0.511,0.419,0.468,0.615,1.0,0.136,0.017,0.017,0.013,0.013,0.009,0.008,0.008,0.007,0.007,0.007,0.006,0.005,0.005,0.004,0.003,0.003,0.003,0.002]
|
JARVIS-DFT
|
JVASP-18912
|
YMg
|
data_[Y1Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7783]
_cell_length_b [3.7783]
_cell_length_c [3.7783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YMg]
_chemical_formula_sum '[Y1 Mg1]'
_cell_volume [53.9393]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
]
|
[0.373,0.262,0.666,0.535,0.603,0.893,0.46,0.783,0.839,0.839,0.946,0.999,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.392,0.355,0.175,0.152,0.147,0.114,0.107,0.07,0.07,0.042,0.038,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-107735
|
TiCrAgS4
|
data_[Ti1Cr1Ag1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.9214]
_cell_length_b [3.4750]
_cell_length_c [6.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti1 Cr1 Ag1 S4]'
_cell_volume [132.6413]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
Ag Ag2 1 0.0000 0.0000 0.0000 1
S S3 2 0.1711 0.5000 0.7135 1
S S4 2 0.3278 0.0000 0.2821 1
]
|
[0.461,0.166,0.331,0.452,0.593,0.453,0.222,0.364,0.23,0.324,0.585,0.285,0.468,0.336,0.762,0.423,0.346,0.375,0.635,0.725,1.0,0.93,0.578,0.555,0.523,0.517,0.381,0.38,0.343,0.311,0.274,0.264,0.26,0.241,0.21,0.179,0.169,0.164,0.159,0.159]
|
JARVIS-DFT
|
JVASP-48091
|
MnOF
|
data_[Mn6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0369]
_cell_length_b [4.7125]
_cell_length_c [14.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn6 O6 F6]'
_cell_volume [200.8026]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.1441 0.8313 1
Mn Mn1 2 0.0000 0.2803 0.4992 1
Mn Mn2 2 0.0000 0.2918 0.1670 1
O O3 2 0.0000 0.0184 0.2689 1
O O4 2 0.0000 0.5544 0.0661 1
O O5 2 0.0000 0.8936 0.9334 1
F F6 2 0.0000 0.4813 0.7354 1
F F7 2 0.0000 0.6265 0.3946 1
F F8 2 0.0000 0.9269 0.6042 1
]
|
[0.298,0.59,0.392,0.391,0.447,0.588,0.75,0.754,0.253,0.615,0.678,0.564,0.75,0.621,0.353,0.562,0.397,0.428,0.966,0.535,1.0,0.297,0.294,0.243,0.178,0.17,0.13,0.115,0.113,0.105,0.104,0.098,0.07,0.067,0.062,0.058,0.054,0.049,0.048,0.045]
|
JARVIS-DFT
|
JVASP-22587
|
RbVF3
|
data_[Rb1V1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1357]
_cell_length_b [4.1357]
_cell_length_c [4.1357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbVF3]
_chemical_formula_sum '[Rb1 V1 F3]'
_cell_volume [70.7364]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
]
|
[0.34,0.486,0.604,0.707,0.419,0.983,0.803,0.894,0.849,0.239,0.547,0.756,0.756,0.938,-100,-100,-100,-100,-100,-100,1.0,0.492,0.381,0.285,0.248,0.2,0.164,0.091,0.074,0.017,0.014,0.011,0.011,0.006,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-86322
|
Li2O2
|
data_[Li4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1270]
_cell_length_b [3.1270]
_cell_length_c [7.6386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li2O2]
_chemical_formula_sum '[Li4 O4]'
_cell_volume [64.6832]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.6483 1
]
|
[0.391,0.657,0.368,0.454,0.787,0.546,0.259,0.658,0.785,0.529,0.826,0.892,0.984,0.715,0.88,0.771,0.828,0.933,-100,-100,1.0,0.431,0.347,0.279,0.234,0.188,0.15,0.117,0.057,0.042,0.037,0.031,0.027,0.026,0.023,0.018,0.017,0.0,-100,-100]
|
JARVIS-DFT
|
JVASP-29104
|
Te6Mo3WSe2
|
data_[Te6Mo3W1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5025]
_cell_length_b [3.5025]
_cell_length_c [37.3792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te6Mo3WSe2]
_chemical_formula_sum '[Te6 Mo3 W1 Se2]'
_cell_volume [397.1058]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.2328 1
Te Te1 1 0.0000 0.0000 0.3311 1
Te Te2 1 0.3333 0.6667 0.0404 1
Te Te3 1 0.3333 0.6667 0.1386 1
Te Te4 1 0.3333 0.6667 0.4253 1
Te Te5 1 0.3333 0.6667 0.5236 1
Mo Mo6 1 0.0000 0.0000 0.0895 1
Mo Mo7 1 0.0000 0.0000 0.4745 1
Mo Mo8 1 0.3333 0.6667 0.2820 1
W W9 1 0.3333 0.6667 0.6570 1
Se Se10 1 0.0000 0.0000 0.6136 1
Se Se11 1 0.0000 0.0000 0.7004 1
]
|
[0.026,0.053,0.392,0.132,0.482,0.327,0.58,0.079,0.718,0.848,0.974,0.425,0.332,0.378,0.78,0.354,0.57,0.67,0.264,0.503,1.0,0.177,0.091,0.051,0.042,0.038,0.029,0.026,0.015,0.015,0.014,0.013,0.012,0.012,0.01,0.008,0.008,0.008,0.008,0.007]
|
JARVIS-DFT
|
JVASP-89957
|
Sr2Ti2As2OF2
|
data_[Sr4Ti4As4O2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0539]
_cell_length_b [4.0539]
_cell_length_c [19.4974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2Ti2As2OF2]
_chemical_formula_sum '[Sr4 Ti4 As4 O2 F4]'
_cell_volume [320.4157]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3234 1
Ti Ti1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.0000 0.0927 1
O O3 2 0.0000 0.0000 0.5000 1
F F4 4 0.0000 0.5000 0.2500 1
]
|
[0.354,0.404,0.497,0.621,0.288,0.347,0.545,0.529,0.723,0.832,0.748,0.854,0.436,0.582,0.951,0.825,0.629,0.362,0.739,0.985,1.0,0.576,0.489,0.385,0.314,0.267,0.24,0.163,0.149,0.13,0.117,0.114,0.095,0.093,0.09,0.082,0.078,0.074,0.066,0.065]
|
JARVIS-DFT
|
JVASP-98036
|
Ce3(Si4Ni)2
|
data_[Ce6Si16Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.1366]
_cell_length_b [25.9200]
_cell_length_c [4.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ce3(Si4Ni)2]
_chemical_formula_sum '[Ce6 Si16 Ni4]'
_cell_volume [454.4012]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.1877 0.5000 1
Ce Ce1 2 0.0000 0.5000 0.0000 1
Si Si2 4 0.0000 0.0457 0.5000 1
Si Si3 4 0.0000 0.0953 0.0000 1
Si Si4 4 0.0000 0.2759 0.0000 1
Si Si5 4 0.0000 0.4030 0.5000 1
Ni Ni6 4 0.0000 0.3665 0.0000 1
]
|
[0.388,0.387,0.338,0.474,0.635,0.486,0.245,0.361,0.265,0.423,0.698,0.228,0.355,0.565,0.601,0.65,0.691,0.607,0.761,0.8,1.0,0.7,0.54,0.347,0.329,0.322,0.305,0.295,0.263,0.244,0.215,0.196,0.178,0.156,0.143,0.136,0.135,0.131,0.127,0.12]
|
JARVIS-DFT
|
JVASP-47529
|
MnCoO4
|
data_[Mn2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.1303]
_cell_length_b [6.1791]
_cell_length_c [2.8583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [MnCoO4]
_chemical_formula_sum '[Mn2 Co2 O8]'
_cell_volume [108.2725]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Co Co1 2 0.0000 0.5000 0.0000 1
O O2 4 0.0000 0.1966 0.0000 1
O O3 4 0.1947 0.5000 0.5000 1
]
|
[0.418,0.321,0.324,0.635,0.638,0.813,0.461,0.665,0.725,0.671,0.481,0.812,0.81,0.479,0.755,0.759,0.893,0.972,0.979,0.517,1.0,0.891,0.879,0.512,0.51,0.342,0.191,0.145,0.139,0.138,0.137,0.101,0.1,0.089,0.088,0.084,0.062,0.058,0.058,0.052]
|
JARVIS-DFT
|
JVASP-98088
|
SrV4(Bi3O10)2
|
data_[Sr1V4Bi6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1440]
_cell_length_b [7.9717]
_cell_length_c [9.3342]
_cell_angle_alpha [106.1718]
_cell_angle_beta [94.8320]
_cell_angle_gamma [112.0038]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrV4(Bi3O10)2]
_chemical_formula_sum '[Sr1 V4 Bi6 O20]'
_cell_volume [462.6207]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.5000 0.0000 1
V V1 2 0.0521 0.7757 0.7559 1
V V2 2 0.3474 0.8980 0.2617 1
Bi Bi3 2 0.1918 0.2148 0.6694 1
Bi Bi4 2 0.3426 0.6296 0.5122 1
Bi Bi5 2 0.4311 0.2960 0.0827 1
O O6 2 0.0580 0.3009 0.4363 1
O O7 2 0.1131 0.7392 0.2794 1
O O8 2 0.1304 0.3361 0.1508 1
O O9 2 0.1560 0.0243 0.8337 1
O O10 2 0.2416 0.6887 0.7571 1
O O11 2 0.3240 0.4153 0.9000 1
O O12 2 0.3533 0.8100 0.0734 1
O O13 2 0.3657 0.1325 0.3131 1
O O14 2 0.4525 0.4718 0.6362 1
O O15 2 0.4572 0.1158 0.6261 1
]
|
[0.294,0.301,0.305,0.354,0.351,0.299,0.349,0.284,0.392,0.159,0.152,0.141,0.49,0.496,0.237,0.531,0.321,0.453,0.588,0.375,1.0,0.723,0.617,0.524,0.468,0.383,0.309,0.287,0.255,0.243,0.242,0.226,0.218,0.215,0.189,0.186,0.179,0.139,0.138,0.137]
|
JARVIS-DFT
|
JVASP-91520
|
LaAlH6
|
data_[La3Al3H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5386]
_cell_length_b [6.5386]
_cell_length_c [6.3251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaAlH6]
_chemical_formula_sum '[La3 Al3 H18]'
_cell_volume [234.1875]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.5000 1
Al Al1 3 0.0000 0.0000 0.0000 1
H H2 18 0.0969 0.5484 0.8409 1
]
|
[0.303,0.234,0.36,0.573,0.476,0.497,0.386,0.536,0.739,0.573,0.625,0.829,0.676,0.858,0.887,0.675,0.973,0.754,0.739,0.814,1.0,0.807,0.625,0.356,0.286,0.253,0.223,0.201,0.156,0.154,0.133,0.115,0.103,0.103,0.093,0.092,0.076,0.073,0.069,0.06]
|
JARVIS-DFT
|
JVASP-97915
|
Ba14Na14LiN6
|
data_[Ba56Na56Li4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [17.5153]
_cell_length_b [17.5153]
_cell_length_c [17.5153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba14Na14LiN6]
_chemical_formula_sum '[Ba56 Na56 Li4 N24]'
_cell_volume [5373.4817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 32 0.1051 0.1051 0.1051 1
Ba Ba1 24 0.0000 0.0000 0.2931 1
Na Na2 32 0.1710 0.1710 0.6710 1
Na Na3 24 0.0000 0.2500 0.2500 1
Li Li4 4 0.0000 0.0000 0.0000 1
N N5 24 0.0000 0.0000 0.1497 1
]
|
[0.294,0.294,0.32,0.097,0.112,0.602,0.602,0.411,0.439,0.439,0.195,0.277,0.498,0.498,0.487,0.487,0.73,0.73,0.246,0.675,1.0,1.0,0.742,0.42,0.402,0.392,0.392,0.299,0.246,0.246,0.238,0.238,0.219,0.219,0.193,0.193,0.142,0.142,0.129,0.128]
|
JARVIS-DFT
|
JVASP-64129
|
KBaZn
|
data_[K4Ba4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1470]
_cell_length_b [8.1470]
_cell_length_c [8.1470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KBaZn]
_chemical_formula_sum '[K4 Ba4 Zn4]'
_cell_volume [540.7386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Ba Ba1 4 0.2500 0.2500 0.2500 1
Zn Zn2 4 0.0000 0.0000 0.5000 1
]
|
[0.345,0.21,0.406,0.614,0.494,0.541,0.817,0.654,0.654,0.757,0.719,0.945,0.945,0.852,0.91,0.242,0.556,0.769,0.769,0.425,1.0,0.691,0.392,0.369,0.179,0.172,0.154,0.13,0.13,0.127,0.113,0.071,0.071,0.046,0.038,0.006,0.004,0.003,0.003,0.002]
|
JARVIS-DFT
|
JVASP-16079
|
Cr
|
data_[Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6113]
_cell_length_b [3.6113]
_cell_length_c [3.6113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cr]
_chemical_formula_sum '[Cr4]'
_cell_volume [47.0948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
]
|
[0.482,0.562,0.825,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.456,0.253,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-64945
|
MnBeIr4
|
data_[Mn4Be4Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Be 1.5700 1.0500 0.5900
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1942]
_cell_length_b [7.1942]
_cell_length_c [7.1942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnBeIr4]
_chemical_formula_sum '[Mn4 Be4 Ir16]'
_cell_volume [372.3395]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.2500 1
Be Be1 4 0.0000 0.0000 0.0000 1
Ir Ir2 16 0.1252 0.1252 0.6252 1
]
|
[0.238,0.463,0.484,0.564,0.829,0.752,0.752,0.619,0.874,0.992,0.392,0.275,0.704,0.636,0.948,0.889,0.889,-100,-100,-100,1.0,0.875,0.825,0.338,0.296,0.278,0.278,0.243,0.181,0.104,0.015,0.013,0.005,0.004,0.002,0.002,0.002,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-53301
|
UNiSn
|
data_[U4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6689]
_cell_length_b [6.6689]
_cell_length_c [6.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [UNiSn]
_chemical_formula_sum '[U4 Ni4 Sn4]'
_cell_volume [296.5973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
Sn Sn2 4 0.2500 0.2500 0.7500 1
]
|
[0.424,0.257,0.767,0.501,0.297,0.612,0.672,0.908,0.959,0.82,0.82,0.692,0.525,0.976,0.976,-100,-100,-100,-100,-100,1.0,0.559,0.364,0.306,0.215,0.175,0.134,0.118,0.114,0.106,0.106,0.081,0.062,0.041,0.041,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-49836
|
CeTiO3
|
data_[Ce1Ti1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9280]
_cell_length_b [3.9280]
_cell_length_c [3.9280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeTiO3]
_chemical_formula_sum '[Ce1 Ti1 O3]'
_cell_volume [60.6038]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.358,0.639,0.514,0.442,0.252,0.749,0.853,0.578,0.902,0.952,0.802,0.802,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.383,0.336,0.257,0.22,0.197,0.163,0.114,0.084,0.066,0.059,0.059,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-98798
|
KMo(PO4)2
|
data_[K4Mo4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0846]
_cell_length_b [11.7617]
_cell_length_c [12.4711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMo(PO4)2]
_chemical_formula_sum '[K4 Mo4 P8 O32]'
_cell_volume [681.9365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3435 0.1334 0.0612 1
Mo Mo1 4 0.0914 0.1216 0.3329 1
P P2 4 0.3776 0.6928 0.6418 1
P P3 4 0.3938 0.0610 0.6394 1
O O4 4 0.0001 0.6440 0.3112 1
O O5 4 0.0823 0.7342 0.6351 1
O O6 4 0.2016 0.0988 0.5172 1
O O7 4 0.2693 0.5321 0.1912 1
O O8 4 0.2998 0.5286 0.8456 1
O O9 4 0.3527 0.5859 0.5745 1
O O10 4 0.4299 0.1744 0.7177 1
O O11 4 0.4669 0.2094 0.3911 1
]
|
[0.257,0.192,0.273,0.12,0.188,0.392,0.311,0.525,0.365,0.338,0.332,0.274,0.311,0.349,0.173,0.331,0.229,0.228,0.523,0.365,1.0,0.537,0.488,0.371,0.359,0.294,0.232,0.215,0.197,0.173,0.164,0.163,0.154,0.154,0.151,0.132,0.128,0.126,0.125,0.117]
|
JARVIS-DFT
|
JVASP-97623
|
Ag2F5
|
data_[Ag8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8704]
_cell_length_b [7.4641]
_cell_length_c [11.1140]
_cell_angle_alpha [89.0633]
_cell_angle_beta [89.2426]
_cell_angle_gamma [74.1532]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2F5]
_chemical_formula_sum '[Ag8 F20]'
_cell_volume [388.6003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0552 0.7911 0.7668 1
Ag Ag1 2 0.0609 0.2786 0.7500 1
Ag Ag2 1 0.5000 0.0000 0.0000 1
Ag Ag3 1 0.5000 0.0000 0.5000 1
Ag Ag4 1 0.5000 0.5000 0.0000 1
Ag Ag5 1 0.5000 0.5000 0.5000 1
F F6 2 0.0020 0.9336 0.6171 1
F F7 2 0.0592 0.9723 0.1446 1
F F8 2 0.1073 0.6470 0.9213 1
F F9 2 0.1715 0.6660 0.4098 1
F F10 2 0.1790 0.5527 0.6815 1
F F11 2 0.2848 0.5539 0.1605 1
F F12 2 0.3348 0.2350 0.9068 1
F F13 2 0.4101 0.2658 0.4279 1
F F14 2 0.4228 0.1220 0.6627 1
F F15 2 0.4808 0.1604 0.1396 1
]
|
[0.277,0.275,0.298,0.331,0.327,0.427,0.358,0.393,0.542,0.476,0.539,0.467,0.624,0.593,0.31,0.61,0.482,0.61,0.617,0.589,1.0,0.936,0.632,0.512,0.455,0.289,0.27,0.225,0.217,0.212,0.197,0.154,0.141,0.124,0.124,0.123,0.12,0.119,0.105,0.103]
|
JARVIS-DFT
|
JVASP-18433
|
LiNiO2
|
data_[Li3Ni3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8861]
_cell_length_b [2.8861]
_cell_length_c [14.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiNiO2]
_chemical_formula_sum '[Li3 Ni3 O6]'
_cell_volume [101.4266]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.0000 1
Ni Ni1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2414 1
]
|
[0.21,0.494,0.406,0.718,0.721,0.425,0.755,0.542,0.656,0.909,0.427,0.864,0.948,0.85,0.866,0.914,0.944,0.862,0.657,-100,1.0,0.731,0.439,0.206,0.193,0.163,0.151,0.146,0.144,0.094,0.058,0.054,0.051,0.044,0.029,0.028,0.028,0.026,0.021,-100]
|
JARVIS-DFT
|
JVASP-14756
|
USb
|
data_[U4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1912]
_cell_length_b [6.1912]
_cell_length_c [6.1912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [USb]
_chemical_formula_sum '[U4 Sb4]'
_cell_volume [237.3131]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
[0.32,0.458,0.752,0.568,0.835,0.277,0.664,0.542,0.995,0.73,0.896,0.896,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.773,0.367,0.278,0.276,0.17,0.132,0.094,0.094,0.043,0.035,0.035,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-28959
|
Te2MoWSeS
|
data_[Te4Mo2W2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4045]
_cell_length_b [3.4045]
_cell_length_c [35.1434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2MoWSeS]
_chemical_formula_sum '[Te4 Mo2 W2 Se2 S2]'
_cell_volume [352.7708]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.6213 1
Te Te1 1 0.0000 0.0000 0.7285 1
Te Te2 1 0.3333 0.6667 0.4136 1
Te Te3 1 0.3333 0.6667 0.5203 1
Mo Mo4 1 0.0000 0.0000 0.4670 1
Mo Mo5 1 0.3333 0.6667 0.2705 1
W W6 1 0.0000 0.0000 0.0906 1
W W7 1 0.3333 0.6667 0.6750 1
Se Se8 1 0.0000 0.0000 0.2236 1
Se Se9 1 0.0000 0.0000 0.3174 1
S S10 1 0.3333 0.6667 0.0477 1
S S11 1 0.3333 0.6667 0.1335 1
]
|
[0.028,0.056,0.408,0.14,0.084,0.337,0.392,0.598,0.506,0.463,0.378,0.484,0.744,0.338,0.366,0.844,0.342,0.617,0.869,0.552,1.0,0.248,0.094,0.078,0.067,0.047,0.046,0.036,0.029,0.022,0.019,0.019,0.016,0.014,0.012,0.012,0.011,0.011,0.008,0.007]
|
JARVIS-DFT
|
JVASP-1879
|
NaVO2
|
data_[Na3V3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0023]
_cell_length_b [3.0023]
_cell_length_c [16.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaVO2]
_chemical_formula_sum '[Na3 V3 O6]'
_cell_volume [125.9182]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
V V1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2345 1
]
|
[0.459,0.183,0.643,0.687,0.403,0.37,0.856,0.801,0.59,0.388,0.997,0.761,0.716,0.778,0.825,0.82,0.954,0.497,0.811,0.883,1.0,0.474,0.279,0.26,0.241,0.125,0.116,0.081,0.079,0.076,0.067,0.062,0.048,0.039,0.033,0.032,0.017,0.008,0.008,0.002]
|
JARVIS-DFT
|
JVASP-64090
|
Ba4MnW
|
data_[Ba16Mn4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.8775
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.6095]
_cell_length_b [9.6095]
_cell_length_c [9.6095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4MnW]
_chemical_formula_sum '[Ba16 Mn4 W4]'
_cell_volume [887.3573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1252 0.1252 0.3748 1
Mn Mn1 4 0.2500 0.2500 0.7500 1
W W2 4 0.0000 0.0000 0.0000 1
]
|
[0.343,0.359,0.547,0.547,0.6,0.845,0.845,0.291,0.714,0.177,0.705,0.978,0.978,0.514,0.986,0.205,0.416,0.887,0.82,0.678,1.0,0.448,0.358,0.358,0.307,0.224,0.224,0.221,0.184,0.14,0.126,0.124,0.124,0.094,0.08,0.066,0.064,0.05,0.046,0.041]
|
JARVIS-DFT
|
JVASP-86154
|
Fe2B
|
data_[Fe2B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4819]
_cell_length_b [3.4819]
_cell_length_c [2.4966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Fe2B]
_chemical_formula_sum '[Fe2 B1]'
_cell_volume [30.2680]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.0000 1
B B1 1 0.0000 0.0000 0.5000 1
]
|
[0.405,0.58,0.4,0.584,0.726,0.974,0.984,0.988,0.862,0.848,0.284,0.496,0.793,0.659,0.911,0.925,-100,-100,-100,-100,1.0,0.855,0.521,0.417,0.321,0.134,0.131,0.13,0.119,0.062,0.018,0.005,0.002,0.002,0.001,0.0,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-64314
|
Ba4VSe
|
data_[Ba16V4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.9294]
_cell_length_b [9.9294]
_cell_length_c [9.9294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4VSe]
_chemical_formula_sum '[Ba16 V4 Se4]'
_cell_volume [978.9760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1244 0.3756 0.1244 1
V V1 4 0.0000 0.0000 0.0000 1
Se Se2 4 0.2500 0.2500 0.7500 1
]
|
[0.332,0.347,0.172,0.529,0.529,0.579,0.689,0.814,0.814,0.402,0.68,0.939,0.939,0.947,0.44,0.282,0.608,0.977,0.853,0.748,1.0,0.649,0.369,0.357,0.357,0.347,0.269,0.223,0.223,0.184,0.125,0.12,0.12,0.114,0.108,0.103,0.086,0.063,0.056,0.048]
|
JARVIS-DFT
|
JVASP-64861
|
Ba4NbBi
|
data_[Ba16Nb4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.9620]
_cell_length_b [9.9620]
_cell_length_c [9.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4NbBi]
_chemical_formula_sum '[Ba16 Nb4 Bi4]'
_cell_volume [988.6558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1245 0.1245 0.3755 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.2500 0.2500 0.7500 1
]
|
[0.33,0.346,0.527,0.527,0.577,0.281,0.81,0.81,0.686,0.495,0.678,0.935,0.935,0.786,0.943,0.171,0.651,0.85,0.198,0.912,1.0,0.368,0.367,0.367,0.308,0.293,0.234,0.234,0.154,0.131,0.131,0.127,0.127,0.067,0.066,0.059,0.058,0.05,0.038,0.034]
|
JARVIS-DFT
|
JVASP-64512
|
Ba4HgSb
|
data_[Ba16Hg4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.9966]
_cell_length_b [9.9966]
_cell_length_c [9.9966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4HgSb]
_chemical_formula_sum '[Ba16 Hg4 Sb4]'
_cell_volume [998.9926]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1236 0.1236 0.6236 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.2500 0.2500 0.2500 1
]
|
[0.329,0.525,0.525,0.344,0.28,0.575,0.807,0.807,0.684,0.493,0.675,0.931,0.931,0.783,0.649,0.939,0.847,0.908,0.908,0.399,1.0,0.37,0.37,0.346,0.318,0.31,0.232,0.232,0.144,0.142,0.13,0.127,0.127,0.073,0.063,0.061,0.05,0.037,0.037,0.025]
|
JARVIS-DFT
|
JVASP-64427
|
Ba4MgBi
|
data_[Ba16Mg4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.2225]
_cell_length_b [10.2225]
_cell_length_c [10.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4MgBi]
_chemical_formula_sum '[Ba16 Mg4 Bi4]'
_cell_volume [1068.2569]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1236 0.1236 0.3764 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.2500 0.2500 0.7500 1
]
|
[0.322,0.337,0.513,0.513,0.561,0.787,0.787,0.167,0.274,0.667,0.659,0.906,0.906,0.193,0.482,0.913,0.438,0.39,0.426,0.589,1.0,0.462,0.37,0.37,0.308,0.242,0.242,0.22,0.201,0.196,0.133,0.128,0.128,0.119,0.093,0.083,0.081,0.065,0.055,0.052]
|
JARVIS-DFT
|
JVASP-90428
|
Ni(N3Cl)2
|
data_[Ni4N24Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7323]
_cell_length_b [7.7323]
_cell_length_c [7.7323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni(N3Cl)2]
_chemical_formula_sum '[Ni4 N24 Cl8]'
_cell_volume [462.3058]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
N N1 24 0.0000 0.0000 0.2385 1
Cl Cl2 8 0.2500 0.2500 0.2500 1
]
|
[0.221,0.364,0.522,0.429,0.65,0.763,0.449,0.693,0.693,0.869,0.572,0.803,0.971,0.256,0.907,0.92,0.588,0.816,0.816,-100,1.0,0.984,0.594,0.413,0.338,0.308,0.193,0.151,0.151,0.149,0.138,0.137,0.102,0.042,0.04,0.034,0.016,0.005,0.005,-100]
|
JARVIS-DFT
|
JVASP-64780
|
Ba4CaSn
|
data_[Ba16Ca4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.3217]
_cell_length_b [10.3217]
_cell_length_c [10.3217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4CaSn]
_chemical_formula_sum '[Ba16 Ca4 Sn4]'
_cell_volume [1099.6467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1269 0.3731 0.1269 1
Ca Ca1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
]
|
[0.319,0.333,0.507,0.507,0.555,0.165,0.66,0.778,0.778,0.271,0.386,0.652,0.896,0.896,0.903,0.422,0.583,0.477,0.815,0.931,1.0,0.572,0.368,0.368,0.342,0.276,0.243,0.238,0.238,0.138,0.133,0.131,0.125,0.125,0.101,0.074,0.065,0.062,0.055,0.043]
|
JARVIS-DFT
|
JVASP-85557
|
EuCuBi
|
data_[Eu2Cu2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5515]
_cell_length_b [4.5515]
_cell_length_c [8.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [EuCuBi]
_chemical_formula_sum '[Eu2 Cu2 Bi2]'
_cell_volume [144.2854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.7500 1
Bi Bi2 2 0.3333 0.6667 0.2500 1
]
|
[0.353,0.44,0.684,0.28,0.574,0.744,0.501,0.989,0.798,0.452,0.831,0.246,0.948,0.509,0.979,0.528,0.706,0.807,0.645,0.693,1.0,0.602,0.33,0.292,0.256,0.235,0.139,0.126,0.105,0.088,0.086,0.073,0.068,0.067,0.059,0.058,0.052,0.037,0.033,0.027]
|
JARVIS-DFT
|
JVASP-22721
|
PbBr2
|
data_[Pb2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.0971]
_cell_length_b [7.0971]
_cell_length_c [4.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [PbBr2]
_chemical_formula_sum '[Pb2 Br4]'
_cell_volume [230.4708]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.0000 0.0000 1
Br Br1 4 0.1993 0.8007 0.5000 1
]
|
[0.196,0.382,0.257,0.478,0.293,0.398,0.603,0.483,0.833,0.438,0.446,0.635,0.758,0.77,0.77,0.312,0.61,0.774,0.639,0.822,1.0,0.994,0.506,0.506,0.366,0.356,0.217,0.212,0.199,0.193,0.145,0.143,0.141,0.135,0.135,0.121,0.107,0.106,0.105,0.104]
|
JARVIS-DFT
|
JVASP-64184
|
Ba4CdSe
|
data_[Ba16Cd4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.9959]
_cell_length_b [9.9959]
_cell_length_c [9.9959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4CdSe]
_chemical_formula_sum '[Ba16 Cd4 Se4]'
_cell_volume [998.7634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1263 0.3737 0.1263 1
Cd Cd1 4 0.2500 0.2500 0.7500 1
Se Se2 4 0.0000 0.0000 0.0000 1
]
|
[0.329,0.344,0.525,0.525,0.575,0.807,0.807,0.684,0.28,0.171,0.675,0.931,0.931,0.399,0.939,0.493,0.847,0.437,0.783,0.603,1.0,0.511,0.362,0.362,0.332,0.224,0.224,0.212,0.179,0.159,0.126,0.121,0.121,0.101,0.09,0.077,0.053,0.049,0.037,0.036]
|
JARVIS-DFT
|
JVASP-90114
|
Zn2Ga2S5
|
data_[Zn6Ga6S15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6870]
_cell_length_b [3.6870]
_cell_length_c [45.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zn2Ga2S5]
_chemical_formula_sum '[Zn6 Ga6 S15]'
_cell_volume [534.5854]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.0000 0.0000 0.1337 1
Ga Ga1 6 0.0000 0.0000 0.2760 1
S S2 6 0.0000 0.0000 0.2273 1
S S3 6 0.0000 0.0000 0.3681 1
S S4 3 -0.0000 -0.0000 0.5000 1
]
|
[0.357,0.549,0.314,0.065,0.44,0.587,0.261,0.547,0.33,0.616,0.195,0.347,0.836,0.669,0.906,0.724,0.955,0.804,0.916,0.643,1.0,0.68,0.609,0.575,0.56,0.467,0.365,0.272,0.246,0.191,0.171,0.17,0.156,0.146,0.12,0.118,0.11,0.082,0.078,0.074]
|
JARVIS-DFT
|
JVASP-98688
|
Nb3Si
|
data_[Nb24Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [10.2836]
_cell_length_b [10.2836]
_cell_length_c [5.2212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Nb3Si]
_chemical_formula_sum '[Nb24 Si8]'
_cell_volume [552.1539]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0160 0.1466 0.7263 1
Nb Nb1 8 0.0848 0.5969 0.4667 1
Nb Nb2 8 0.1899 0.7133 0.9860 1
Si Si3 8 0.0275 0.2054 0.2209 1
]
|
[0.399,0.445,0.406,0.412,0.36,0.435,0.474,0.499,0.711,0.711,0.636,0.83,0.83,0.43,0.434,0.494,0.727,0.708,0.695,0.723,1.0,0.763,0.584,0.409,0.376,0.369,0.316,0.193,0.186,0.186,0.165,0.16,0.16,0.157,0.156,0.155,0.148,0.141,0.138,0.115]
|
JARVIS-DFT
|
JVASP-43739
|
LiFeF3
|
data_[Li4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8075]
_cell_length_b [9.5673]
_cell_length_c [7.2525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [194.8076]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.2446 0.2500 1
F F2 8 0.0000 0.3607 0.5727 1
F F3 4 0.0000 0.0947 0.7500 1
]
|
[0.206,0.498,0.344,0.564,0.273,0.395,0.665,0.505,0.465,0.645,0.708,0.893,0.464,0.559,0.74,0.556,0.836,0.601,0.717,0.441,1.0,0.96,0.525,0.515,0.432,0.314,0.25,0.236,0.208,0.197,0.166,0.148,0.125,0.122,0.118,0.111,0.074,0.073,0.072,0.072]
|
JARVIS-DFT
|
JVASP-29024
|
Te4MoW
|
data_[Te8Mo2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5690]
_cell_length_b [3.5690]
_cell_length_c [38.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te4MoW]
_chemical_formula_sum '[Te8 Mo2 W2]'
_cell_volume [419.5882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.2342 1
Te Te1 1 0.0000 0.0000 0.3298 1
Te Te2 1 0.0000 0.0000 0.6091 1
Te Te3 1 0.0000 0.0000 0.7046 1
Te Te4 1 0.3333 0.6667 0.0470 1
Te Te5 1 0.3333 0.6667 0.1422 1
Te Te6 1 0.3333 0.6667 0.4218 1
Te Te7 1 0.3333 0.6667 0.5171 1
Mo Mo8 1 0.0000 0.0000 0.0945 1
Mo Mo9 1 0.0000 0.0000 0.4695 1
W W10 1 0.3333 0.6667 0.2820 1
W W11 1 0.3333 0.6667 0.6569 1
]
|
[0.026,0.052,0.385,0.129,0.473,0.321,0.077,0.569,0.703,0.83,0.951,0.493,0.4,0.347,0.763,0.417,0.56,0.657,0.322,0.585,1.0,0.159,0.089,0.052,0.04,0.036,0.03,0.028,0.015,0.015,0.013,0.013,0.011,0.01,0.01,0.009,0.008,0.008,0.007,0.007]
|
JARVIS-DFT
|
JVASP-32197
|
HgHClO4
|
data_[Hg4H4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.7269]
_cell_length_b [11.3918]
_cell_length_c [7.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [HgHClO4]
_chemical_formula_sum '[Hg4 H4 Cl4 O16]'
_cell_volume [389.4492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.4358 0.7500 0.0000 1
H H1 4 0.4555 0.0873 0.7500 1
Cl Cl2 4 0.0024 0.5571 0.2500 1
O O3 8 0.0689 0.1286 0.0823 1
O O4 4 0.3259 0.5490 0.2500 1
O O5 4 0.4200 0.6590 0.7500 1
]
|
[0.272,0.173,0.325,0.389,0.498,0.346,0.209,0.409,0.274,0.226,0.432,0.448,0.632,0.647,0.541,0.349,0.518,0.423,0.579,0.437,1.0,0.838,0.817,0.457,0.411,0.403,0.393,0.325,0.225,0.221,0.217,0.216,0.202,0.195,0.174,0.164,0.162,0.139,0.13,0.123]
|
JARVIS-DFT
|
JVASP-97985
|
SnHgO3
|
data_[Sn6Hg6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.6621]
_cell_length_b [5.6621]
_cell_length_c [14.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [SnHgO3]
_chemical_formula_sum '[Sn6 Hg6 O18]'
_cell_volume [392.5357]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 6 0.0000 -0.0000 0.0000 1
Hg Hg1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.3967 0.7500 1
]
|
[0.347,0.351,0.5,0.623,0.625,0.614,0.824,0.831,0.723,0.733,0.245,0.927,0.432,0.424,0.566,0.908,0.778,0.56,0.412,0.976,1.0,0.891,0.457,0.415,0.239,0.208,0.187,0.169,0.152,0.127,0.108,0.068,0.062,0.033,0.031,0.03,0.02,0.02,0.017,0.011]
|
JARVIS-DFT
|
JVASP-3534
|
BiClO
|
data_[Bi2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9274]
_cell_length_b [3.9274]
_cell_length_c [7.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BiClO]
_chemical_formula_sum '[Bi2 Cl2 O2]'
_cell_volume [114.1852]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.5000 0.8278 1
Cl Cl1 2 0.0000 0.5000 0.3527 1
O O2 2 0.0000 0.0000 0.0000 1
]
|
[0.285,0.37,0.358,0.133,0.646,0.514,0.596,0.549,0.451,0.609,0.828,0.267,0.978,0.669,0.853,0.405,0.749,0.859,0.959,0.586,1.0,0.96,0.626,0.51,0.387,0.3,0.298,0.275,0.264,0.246,0.204,0.147,0.115,0.115,0.112,0.109,0.096,0.086,0.078,0.077]
|
JARVIS-DFT
|
JVASP-4729
|
YAl3
|
data_[Y2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.0791]
_cell_length_b [8.0791]
_cell_length_c [4.2173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YAl3]
_chemical_formula_sum '[Y2 Al6]'
_cell_volume [238.3885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.2500 1
Al Al1 6 0.1223 0.2446 0.2500 1
]
|
[0.274,0.447,0.244,0.377,0.283,0.499,0.477,0.62,0.853,0.541,0.788,0.687,0.493,0.709,0.951,0.633,0.562,0.776,0.674,0.857,1.0,0.898,0.549,0.292,0.29,0.151,0.135,0.134,0.128,0.125,0.116,0.114,0.111,0.103,0.093,0.085,0.083,0.081,0.08,0.077]
|
JARVIS-DFT
|
JVASP-49773
|
LiTaO3
|
data_[Li2Ta2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.4111]
_cell_length_b [5.4111]
_cell_length_c [3.9428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [LiTaO3]
_chemical_formula_sum '[Li2 Ta2 O6]'
_cell_volume [115.4457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.5000 1
Ta Ta1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1765 0.6765 0.0000 1
O O3 2 0.0000 0.0000 0.5000 1
]
|
[0.258,0.362,0.251,0.368,0.654,0.449,0.595,0.58,0.528,0.814,0.591,0.643,0.512,0.759,0.929,0.88,0.852,0.823,0.972,0.772,1.0,0.642,0.582,0.392,0.314,0.269,0.25,0.224,0.195,0.191,0.184,0.163,0.128,0.127,0.099,0.08,0.062,0.058,0.058,0.052]
|
JARVIS-DFT
|
JVASP-3252
|
Sm2SeO2
|
data_[Sm2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9415]
_cell_length_b [3.9415]
_cell_length_c [6.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sm2SeO2]
_chemical_formula_sum '[Sm2 Se1 O2]'
_cell_volume [93.6118]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3333 0.6667 0.2887 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6259 1
]
|
[0.324,0.41,0.512,0.527,0.616,0.686,0.832,0.285,0.431,0.671,0.594,0.88,0.663,0.29,0.959,0.817,0.948,0.758,0.991,0.805,1.0,0.412,0.344,0.173,0.168,0.151,0.139,0.113,0.102,0.099,0.092,0.092,0.087,0.072,0.06,0.057,0.056,0.056,0.055,0.053]
|
JARVIS-DFT
|
JVASP-89901
|
Ho3(CoGe2)2
|
data_[Ho6Co4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5960]
_cell_length_b [4.1387]
_cell_length_c [7.9859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho3(CoGe2)2]
_chemical_formula_sum '[Ho6 Co4 Ge8]'
_cell_volume [333.3380]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1244 0.5000 0.6928 1
Ho Ho1 2 0.0000 0.0000 0.0000 1
Co Co2 4 0.1926 0.5000 0.3733 1
Ge Ge3 4 0.0955 0.0000 0.3971 1
Ge Ge4 4 0.2063 0.5000 0.0806 1
]
|
[0.382,0.391,0.373,0.486,0.483,0.394,0.275,0.382,0.639,0.456,0.732,0.631,0.578,0.825,0.376,0.883,0.78,0.448,0.434,0.684,1.0,0.982,0.894,0.64,0.572,0.502,0.433,0.421,0.246,0.241,0.234,0.199,0.193,0.189,0.158,0.157,0.156,0.155,0.151,0.143]
|
JARVIS-DFT
|
JVASP-43842
|
V6O7F5
|
data_[V12O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7355]
_cell_length_b [6.4355]
_cell_length_c [9.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V6O7F5]
_chemical_formula_sum '[V12 O14 F10]'
_cell_volume [390.5085]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0090 0.9944 0.3251 1
V V1 4 0.0306 0.4880 0.8206 1
V V2 2 0.0000 0.0271 0.0000 1
V V3 2 0.0000 0.4991 0.5000 1
O O4 4 0.0044 0.6990 0.6655 1
O O5 4 0.0067 0.2938 0.6643 1
O O6 4 0.1914 0.0001 0.1653 1
O O7 2 0.0000 0.3190 0.0000 1
F F8 4 0.1991 0.9965 0.5008 1
F F9 4 0.2065 0.0036 0.8354 1
F F10 2 0.0000 0.7041 0.0000 1
]
|
[0.308,0.294,0.397,0.394,0.59,0.585,0.604,0.602,0.457,0.758,0.754,0.606,0.687,0.636,0.445,0.449,0.767,0.43,0.691,0.991,1.0,1.0,0.503,0.456,0.32,0.278,0.274,0.255,0.221,0.212,0.188,0.186,0.177,0.174,0.135,0.114,0.105,0.103,0.079,0.076]
|
JARVIS-DFT
|
JVASP-15831
|
CrS2
|
data_[Cr4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.1702]
_cell_length_b [5.1702]
_cell_length_c [9.8711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CrS2]
_chemical_formula_sum '[Cr4 S8]'
_cell_volume [263.8614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
S S1 8 0.2415 0.2500 0.6250 1
]
|
[0.338,0.215,0.569,0.662,0.554,0.445,0.358,0.534,0.687,0.926,0.814,0.687,0.904,0.731,0.549,0.674,0.859,0.6,0.851,0.798,1.0,0.692,0.391,0.238,0.212,0.163,0.153,0.109,0.106,0.09,0.062,0.047,0.047,0.045,0.041,0.029,0.027,0.025,0.024,0.019]
|
JARVIS-DFT
|
JVASP-18544
|
LiNiN
|
data_[Li1Ni1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.5708]
_cell_length_b [3.5708]
_cell_length_c [3.4331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LiNiN]
_chemical_formula_sum '[Li1 Ni1 N1]'
_cell_volume [37.9082]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.6667 0.3333 0.5000 1
N N2 1 0.6667 0.3333 0.0000 1
]
|
[0.321,0.436,0.568,0.687,0.288,0.856,0.665,0.647,0.737,0.981,0.917,0.937,0.593,0.941,-100,-100,-100,-100,-100,-100,1.0,0.436,0.215,0.186,0.151,0.111,0.104,0.1,0.091,0.081,0.075,0.071,0.062,0.006,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-14081
|
PdF3
|
data_[Pd3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.1076]
_cell_length_b [5.1076]
_cell_length_c [7.4189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [PdF3]
_chemical_formula_sum '[Pd3 F9]'
_cell_volume [167.6139]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 2 0.3333 0.6667 0.3432 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
F F2 6 0.0491 0.3390 0.1837 1
F F3 3 0.0000 0.6483 0.5000 1
]
|
[0.26,0.35,0.572,0.39,0.532,0.627,0.474,0.675,0.701,0.595,0.879,0.853,0.73,0.951,0.738,0.978,0.478,0.921,0.414,0.974,1.0,0.353,0.297,0.17,0.162,0.153,0.126,0.12,0.1,0.078,0.07,0.06,0.057,0.057,0.048,0.042,0.041,0.039,0.038,0.027]
|
JARVIS-DFT
|
JVASP-43424
|
Li2MnCuO4
|
data_[Li8Mn4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0580]
_cell_length_b [8.0904]
_cell_length_c [5.8301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnCuO4]
_chemical_formula_sum '[Li8 Mn4 Cu4 O16]'
_cell_volume [283.7585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2500 0.2500 0.0000 1
Mn Mn2 4 0.0000 0.5000 0.0000 1
Cu Cu3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0163 0.7344 0.0215 1
O O5 8 0.2184 0.4980 0.4548 1
]
|
[0.204,0.209,0.461,0.498,0.5,0.381,0.697,0.727,0.414,0.424,0.408,0.405,0.685,0.712,0.412,0.906,0.882,0.523,0.406,0.389,1.0,0.947,0.569,0.46,0.459,0.277,0.273,0.247,0.228,0.201,0.168,0.156,0.14,0.134,0.12,0.118,0.118,0.102,0.102,0.089]
|
JARVIS-DFT
|
JVASP-90580
|
ZrSn
|
data_[Zr2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9556]
_cell_length_b [3.9556]
_cell_length_c [6.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ZrSn]
_chemical_formula_sum '[Zr2 Sn2]'
_cell_volume [93.9277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.5000 0.8694 1
Sn Sn1 2 0.0000 0.5000 0.3560 1
]
|
[0.418,0.356,0.675,0.51,0.792,0.845,0.882,0.892,0.743,0.687,0.3,0.941,0.741,0.492,0.6,0.331,0.628,0.618,0.739,0.937,1.0,0.801,0.495,0.295,0.139,0.135,0.117,0.102,0.096,0.053,0.037,0.023,0.021,0.018,0.014,0.013,0.012,0.009,0.008,0.006]
|
JARVIS-DFT
|
JVASP-43079
|
LiCuS
|
data_[Li2Cu2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8940]
_cell_length_b [3.8940]
_cell_length_c [6.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiCuS]
_chemical_formula_sum '[Li2 Cu2 S2]'
_cell_volume [89.8347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.2500 1
S S2 2 0.3333 0.6667 0.7500 1
]
|
[0.289,0.416,0.602,0.518,0.294,0.328,0.819,0.681,0.595,0.893,0.535,0.675,0.962,0.605,0.624,0.827,0.844,0.888,0.77,0.975,1.0,0.735,0.688,0.687,0.648,0.424,0.319,0.157,0.147,0.137,0.117,0.106,0.104,0.076,0.072,0.056,0.051,0.046,0.035,0.032]
|
JARVIS-DFT
|
JVASP-50935
|
AlInO3
|
data_[Al2In2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2759]
_cell_length_b [3.2759]
_cell_length_c [12.0224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlInO3]
_chemical_formula_sum '[Al2 In2 O6]'
_cell_volume [111.7335]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.7500 1
In In1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.9079 1
O O3 2 0.0000 0.0000 0.2500 1
]
|
[0.389,0.164,0.488,0.35,0.33,0.624,0.624,0.72,0.36,0.754,0.649,0.821,0.789,0.98,0.928,0.981,0.732,0.686,0.552,0.832,1.0,0.846,0.766,0.616,0.429,0.371,0.36,0.267,0.169,0.152,0.144,0.142,0.142,0.141,0.114,0.072,0.07,0.064,0.027,0.027]
|
JARVIS-DFT
|
JVASP-48383
|
NaFePO4
|
data_[Na4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4388]
_cell_length_b [8.4352]
_cell_length_c [6.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaFePO4]
_chemical_formula_sum '[Na4 Fe4 P4 O16]'
_cell_volume [312.4006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3143 0.7500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.3367 0.2500 1
O O3 8 0.0000 0.2301 0.0663 1
O O4 8 0.2343 0.4446 0.2500 1
]
|
[0.364,0.4,0.366,0.533,0.216,0.738,0.689,0.71,0.598,0.566,0.653,0.26,0.276,0.675,0.376,0.473,0.95,0.768,0.477,0.925,1.0,0.457,0.398,0.34,0.268,0.169,0.165,0.164,0.132,0.13,0.127,0.122,0.112,0.102,0.101,0.092,0.088,0.081,0.076,0.074]
|
JARVIS-DFT
|
JVASP-22698
|
LiAgF2
|
data_[Li2Ag2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9776]
_cell_length_b [2.9776]
_cell_length_c [11.5834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li2 Ag2 F4]'
_cell_volume [88.9378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.7500 1
F F2 4 0.3333 0.6667 0.0945 1
]
|
[0.17,0.468,0.396,0.387,0.591,0.424,0.693,0.343,0.907,0.523,0.718,0.868,0.665,0.791,0.934,0.747,0.822,0.96,0.524,0.715,1.0,0.942,0.555,0.245,0.233,0.218,0.188,0.175,0.136,0.133,0.132,0.128,0.112,0.099,0.098,0.071,0.067,0.058,0.057,0.035]
|
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