material_id int64 4 18.9k | cif stringlengths 900 926 | formula stringlengths 4 7 | heat_all float64 -0.64 5.16 | heat_ref float64 -0.35 4.56 | dir_gap float64 0 7.9 | ind_gap float64 0 7 | spacegroup.number int64 25 221 | spacegroup.number.conv int64 25 221 | cif.conv stringlengths 910 932 | atomic_numbers sequencelengths 5 5 | natoms int64 5 5 | positions sequencelengths 5 5 | cell sequencelengths 3 3 | pbc sequencelengths 3 3 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,334 | # generated using pymatgen
data_TlCoN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24596403
_cell_length_b 4.24596403
_cell_length_c 4.24596403
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CoTlON2 | 2.72 | 2.624864 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TlCoN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24596403
_cell_length_b 4.24596403
_cell_length_c 4.24596403
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
27,
7,
7,
8
] | 5 | [
[
0.50015703,
0.5,
0.5
],
[
0.00265771,
0,
0
],
[
0.50108143,
0,
0.5
],
[
0.50108143,
0.5,
0
],
[
0.00050506,
0.5,
0.5
]
] | [
[
4.24596403,
0,
2.599903129317148e-16
],
[
6.828030926355289e-16,
4.24596403,
2.599903129317148e-16
],
[
0,
0,
4.24596403
]
] | [
true,
true,
true
] |
17,313 | # generated using pymatgen
data_CrTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96984308
_cell_length_b 3.96984308
_cell_length_c 3.96984308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CrTeN3 | 1.86 | 1.755497 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_CrTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96984308
_cell_length_b 3.96984308
_cell_length_c 3.96984308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
24,
52,
7,
7,
7
] | 5 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
3.96984308,
0,
2.430827810519635e-16
],
[
6.383994572610059e-16,
3.96984308,
2.430827810519635e-16
],
[
0,
0,
3.96984308
]
] | [
true,
true,
true
] |
6,840 | # generated using pymatgen
data_SbTeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17754370
_cell_length_b 4.17754370
_cell_length_c 4.17754370
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | SbTeON2 | 1.06 | 1.056506 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SbTeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17754370
_cell_length_b 4.17754370
_cell_length_c 4.17754370
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
51,
52,
7,
7,
8
] | 5 | [
[
0.14773499,
0,
0
],
[
0.52201352,
0.5,
0.5
],
[
0.41233795,
0,
0.5
],
[
0.41233795,
0.5,
0
],
[
0.98253264,
0.5,
0.5
]
] | [
[
4.1775437,
0,
2.5580077602515955e-16
],
[
6.718002643983939e-16,
4.1775437,
2.5580077602515955e-16
],
[
0,
0,
4.1775437
]
] | [
true,
true,
true
] |
11,379 | # generated using pymatgen
data_NiPtO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85884379
_cell_length_b 3.85884379
_cell_length_c 3.85884379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | PtNiO2F | 1.52 | 1.513021 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NiPtO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85884379
_cell_length_b 3.85884379
_cell_length_c 3.85884379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
28,
78,
8,
8,
9
] | 5 | [
[
0.50732448,
0.5,
0.5
],
[
0.00090834,
0,
0
],
[
0.49957181,
0.5,
0
],
[
0.00448931,
0.5,
0.5
],
[
0.50009354,
0,
0.5
]
] | [
[
3.85884379,
0,
2.3628603479165707e-16
],
[
6.205494100263034e-16,
3.85884379,
2.3628603479165707e-16
],
[
0,
0,
3.85884379
]
] | [
true,
true,
true
] |
16,590 | # generated using pymatgen
data_YGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86083936
_cell_length_b 3.86083936
_cell_length_c 3.86083936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | YGeN3 | 0.9 | 0.905283 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_YGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86083936
_cell_length_b 3.86083936
_cell_length_c 3.86083936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
39,
32,
7,
7,
7
] | 5 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
3.86083936,
0,
2.364082282123058e-16
],
[
6.208703221579049e-16,
3.86083936,
2.364082282123058e-16
],
[
0,
0,
3.86083936
]
] | [
true,
true,
true
] |
9,386 | # generated using pymatgen
data_ReRhSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14192643
_cell_length_b 4.14192643
_cell_length_c 4.14192643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | RhReO2S | 1.08 | 1.070313 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ReRhSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14192643
_cell_length_b 4.14192643
_cell_length_c 4.14192643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
75,
45,
16,
8,
8
] | 5 | [
[
0.55845043,
0.5,
0.5
],
[
0.03050407,
0,
0
],
[
0.32018188,
0,
0.5
],
[
0.60409804,
0.5,
0
],
[
0.98685698,
0.5,
0.5
]
] | [
[
4.14192643,
0,
2.5361984724016617e-16
],
[
6.66072570537729e-16,
4.14192643,
2.5361984724016617e-16
],
[
0,
0,
4.14192643
]
] | [
true,
true,
true
] |
18,331 | # generated using pymatgen
data_BaBiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54173211
_cell_length_b 4.54173211
_cell_length_c 4.54173211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | BiBaN3 | 2.82 | 2.38774 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_BaBiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54173211
_cell_length_b 4.54173211
_cell_length_c 4.54173211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
56,
83,
7,
7,
7
] | 5 | [
[
0.50129553,
0.5,
0.5
],
[
0.00135646,
0,
0
],
[
0.50114834,
0,
0.5
],
[
0.50114834,
0.5,
0
],
[
0.00110768,
0.5,
0.5
]
] | [
[
4.54173211,
0,
2.781008845548127e-16
],
[
7.30366227485466e-16,
4.54173211,
2.781008845548127e-16
],
[
0,
0,
4.54173211
]
] | [
true,
true,
true
] |
2,257 | # generated using pymatgen
data_TlCuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26986955
_cell_length_b 4.26986955
_cell_length_c 4.26986955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CuTlO2N | 2.24 | 2.23552 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlCuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26986955
_cell_length_b 4.26986955
_cell_length_c 4.26986955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
29,
7,
8,
8
] | 5 | [
[
0.50516791,
0.5,
0.5
],
[
0.00021639,
0,
0
],
[
0.49983471,
0,
0.5
],
[
0.49987032,
0.5,
0
],
[
0.00484992,
0.5,
0.5
]
] | [
[
4.26986955,
0,
2.6145410385921246e-16
],
[
6.866473934519587e-16,
4.26986955,
2.6145410385921246e-16
],
[
0,
0,
4.26986955
]
] | [
true,
true,
true
] |
17,085 | # generated using pymatgen
data_MgRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99299752
_cell_length_b 3.99299752
_cell_length_c 3.99299752
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | MgRhN3 | 1.68 | 1.314835 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MgRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99299752
_cell_length_b 3.99299752
_cell_length_c 3.99299752
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
12,
45,
7,
7,
7
] | 5 | [
[
0.20863977,
0,
0
],
[
0.55125767,
0.5,
0.5
],
[
0.37464536,
0,
0.5
],
[
0.37464536,
0.5,
0
],
[
0.992745,
0.5,
0.5
]
] | [
[
3.99299752,
0,
2.4450058159356596e-16
],
[
6.421229752014638e-16,
3.99299752,
2.4450058159356596e-16
],
[
0,
0,
3.99299752
]
] | [
true,
true,
true
] |
4,760 | # generated using pymatgen
data_CoReNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96039933
_cell_length_b 3.96039933
_cell_length_c 3.96039933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CoReOFN | 1.04 | 1.039335 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CoReNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96039933
_cell_length_b 3.96039933
_cell_length_c 3.96039933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
27,
75,
7,
8,
9
] | 5 | [
[
0.00007156,
0,
0
],
[
0.50407812,
0.5,
0.5
],
[
0.50162941,
0.5,
0
],
[
0.0045061,
0.5,
0.5
],
[
0.49997683,
0,
0.5
]
] | [
[
3.96039933,
0,
2.425045181414911e-16
],
[
6.368807864337175e-16,
3.96039933,
2.425045181414911e-16
],
[
0,
0,
3.96039933
]
] | [
true,
true,
true
] |
6,391 | # generated using pymatgen
data_AlIrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76752224
_cell_length_b 3.76752224
_cell_length_c 3.76752224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | IrAlON2 | 1.42 | 1.426075 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_AlIrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76752224
_cell_length_b 3.76752224
_cell_length_c 3.76752224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
13,
77,
7,
7,
8
] | 5 | [
[
0.47596165,
0.5,
0.5
],
[
0.8232767,
0,
0
],
[
0.54705759,
0,
0.5
],
[
0.54705759,
0.5,
0
],
[
0.9954846,
0.5,
0.5
]
] | [
[
3.76752224,
0,
2.306942025966233e-16
],
[
6.058637847304456e-16,
3.76752224,
2.306942025966233e-16
],
[
0,
0,
3.76752224
]
] | [
true,
true,
true
] |
4,355 | # generated using pymatgen
data_FeCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82719519
_cell_length_b 3.82719519
_cell_length_c 3.82719519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CoFeOFN | 1.24 | 1.192664 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_FeCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82719519
_cell_length_b 3.82719519
_cell_length_c 3.82719519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
26,
27,
7,
8,
9
] | 5 | [
[
0.50588814,
0.5,
0.5
],
[
0.00022469,
0,
0
],
[
0.49937384,
0.5,
0
],
[
0.00429843,
0.5,
0.5
],
[
0.49970725,
0,
0.5
]
] | [
[
3.82719519,
0,
2.3434811695728233e-16
],
[
6.154599269772478e-16,
3.82719519,
2.3434811695728233e-16
],
[
0,
0,
3.82719519
]
] | [
true,
true,
true
] |
17,130 | # generated using pymatgen
data_Mg2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99846433
_cell_length_b 3.99846433
_cell_length_c 3.99846433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | MgMgN3 | 2.62 | 1.88998 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_Mg2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99846433
_cell_length_b 3.99846433
_cell_length_c 3.99846433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
12,
12,
7,
7,
7
] | 5 | [
[
0.00029306,
0,
0
],
[
0.50498147,
0.5,
0.5
],
[
0.49992414,
0,
0.5
],
[
0.49992414,
0.5,
0
],
[
0.0046991,
0.5,
0.5
]
] | [
[
3.99846433,
0,
2.448353271619683e-16
],
[
6.430021052997116e-16,
3.99846433,
2.448353271619683e-16
],
[
0,
0,
3.99846433
]
] | [
true,
true,
true
] |
17,255 | # generated using pymatgen
data_TiBeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44188509
_cell_length_b 3.44188509
_cell_length_c 3.44188509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | TiBeN3 | 1.68 | 1.634273 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_TiBeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44188509
_cell_length_b 3.44188509
_cell_length_c 3.44188509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
22,
4,
7,
7,
7
] | 5 | [
[
0.00156262,
0,
0
],
[
0.5019398,
0.5,
0.5
],
[
0.5013806,
0,
0.5
],
[
0.5013806,
0.5,
0
],
[
0.002005,
0.5,
0.5
]
] | [
[
3.44188509,
0,
2.1075467792507498e-16
],
[
5.534973370813308e-16,
3.44188509,
2.1075467792507498e-16
],
[
0,
0,
3.44188509
]
] | [
true,
true,
true
] |
14,679 | # generated using pymatgen
data_NbAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68273830
_cell_length_b 3.68273830
_cell_length_c 3.68273830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | NbAlO3 | 0.62 | 0.61275 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_NbAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68273830
_cell_length_b 3.68273830
_cell_length_c 3.68273830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
41,
13,
8,
8,
8
] | 5 | [
[
0.00266196,
0,
0
],
[
0.50159931,
0.5,
0.5
],
[
0.50158144,
0,
0.5
],
[
0.50158144,
0.5,
0
],
[
0.00162687,
0.5,
0.5
]
] | [
[
3.6827383,
0,
2.2550268355961826e-16
],
[
5.922294873061631e-16,
3.6827383,
2.2550268355961826e-16
],
[
0,
0,
3.6827383
]
] | [
true,
true,
true
] |
15,469 | # generated using pymatgen
data_MgBeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49657993
_cell_length_b 3.49657993
_cell_length_c 3.49657993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | MgBeO3 | 1.14 | 1.133279 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_MgBeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49657993
_cell_length_b 3.49657993
_cell_length_c 3.49657993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
12,
4,
8,
8,
8
] | 5 | [
[
0.00185592,
0,
0
],
[
0.50209672,
0.5,
0.5
],
[
0.50164293,
0,
0.5
],
[
0.50164293,
0.5,
0
],
[
0.00153195,
0.5,
0.5
]
] | [
[
3.49657993,
0,
2.141037709618688e-16
],
[
5.622929381837747e-16,
3.49657993,
2.141037709618688e-16
],
[
0,
0,
3.49657993
]
] | [
true,
true,
true
] |
7,304 | # generated using pymatgen
data_ScAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81535639
_cell_length_b 3.81535639
_cell_length_c 3.81535639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | ScAsON2 | 1.06 | 1.056859 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81535639
_cell_length_b 3.81535639
_cell_length_c 3.81535639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
21,
33,
7,
7,
8
] | 5 | [
[
0.15110961,
0,
0
],
[
0.54691935,
0.5,
0.5
],
[
0.46089389,
0,
0.5
],
[
0.46089389,
0.5,
0
],
[
0.01396187,
0.5,
0.5
]
] | [
[
3.81535639,
0,
2.3362319953099503e-16
],
[
6.135561027347486e-16,
3.81535639,
2.3362319953099503e-16
],
[
0,
0,
3.81535639
]
] | [
true,
true,
true
] |
4,447 | # generated using pymatgen
data_CrIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81662416
_cell_length_b 3.81662416
_cell_length_c 3.81662416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | IrCrOFN | 1.68 | 1.623162 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CrIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81662416
_cell_length_b 3.81662416
_cell_length_c 3.81662416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
24,
77,
7,
8,
9
] | 5 | [
[
0.50584075,
0.5,
0.5
],
[
0.00174147,
0,
0
],
[
0.50085356,
0.5,
0
],
[
0.00277833,
0.5,
0.5
],
[
0.49913778,
0,
0.5
]
] | [
[
3.81662416,
0,
2.337008280546228e-16
],
[
6.137599756999066e-16,
3.81662416,
2.337008280546228e-16
],
[
0,
0,
3.81662416
]
] | [
true,
true,
true
] |
16,944 | # generated using pymatgen
data_CdFeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00806708
_cell_length_b 4.00806708
_cell_length_c 4.00806708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | FeCdN3 | 1.78 | 1.683165 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CdFeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00806708
_cell_length_b 4.00806708
_cell_length_c 4.00806708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
48,
26,
7,
7,
7
] | 5 | [
[
0.09569848999999997,
0.5,
0.5
],
[
0.68817583,
0,
0
],
[
0.68363842,
0,
0.5
],
[
0.68363842,
0.5,
0
],
[
0.58866498,
0.5,
0.5
]
] | [
[
4.00806708,
0,
2.454233260144939e-16
],
[
6.445463452771299e-16,
4.00806708,
2.454233260144939e-16
],
[
0,
0,
4.00806708
]
] | [
true,
true,
true
] |
18,445 | # generated using pymatgen
data_SbTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06672624
_cell_length_b 4.06672624
_cell_length_c 4.06672624
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | TeSbN3 | 1.7 | 1.696327 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_SbTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06672624
_cell_length_b 4.06672624
_cell_length_c 4.06672624
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
51,
52,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.06672624,
0,
2.4901516364122755e-16
],
[
6.539794576578305e-16,
4.06672624,
2.4901516364122755e-16
],
[
0,
0,
4.06672624
]
] | [
true,
true,
true
] |
5,308 | # generated using pymatgen
data_BaYNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79942712
_cell_length_b 4.79942712
_cell_length_c 4.79942712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | YBaOFN | 2.12 | 1.932538 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaYNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79942712
_cell_length_b 4.79942712
_cell_length_c 4.79942712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
56,
39,
7,
8,
9
] | 5 | [
[
0.50466681,
0.5,
0.5
],
[
0.00055237,
0,
0
],
[
0.50044894,
0.5,
0
],
[
0.00457452,
0.5,
0.5
],
[
0.49962174,
0,
0.5
]
] | [
[
4.79942712,
0,
2.9388015301245e-16
],
[
7.718067457144307e-16,
4.79942712,
2.9388015301245e-16
],
[
0,
0,
4.79942712
]
] | [
true,
true,
true
] |
364 | # generated using pymatgen
data_ScCrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07677928
_cell_length_b 4.07677928
_cell_length_c 4.07677928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CrScO2N | 1.4 | 1.406497 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ScCrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07677928
_cell_length_b 4.07677928
_cell_length_c 4.07677928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
21,
24,
7,
8,
8
] | 5 | [
[
0.50562414,
0.5,
0.5
],
[
0.00036226,
0,
0
],
[
0.4997215,
0,
0.5
],
[
0.49983293,
0.5,
0
],
[
0.00450605,
0.5,
0.5
]
] | [
[
4.07677928,
0,
2.4963073480411257e-16
],
[
6.55596109790041e-16,
4.07677928,
2.4963073480411257e-16
],
[
0,
0,
4.07677928
]
] | [
true,
true,
true
] |
10,630 | # generated using pymatgen
data_LiSnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40435379
_cell_length_b 4.40435379
_cell_length_c 4.40435379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | LiSnO2S | 1.14 | 0.835922 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LiSnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40435379
_cell_length_b 4.40435379
_cell_length_c 4.40435379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
3,
50,
16,
8,
8
] | 5 | [
[
0.07609368,
0,
0
],
[
0.54268935,
0.5,
0.5
],
[
0.29622395,
0,
0.5
],
[
0.56944808,
0.5,
0
],
[
0.99821292,
0.5,
0.5
]
] | [
[
4.40435379,
0,
2.696888885618007e-16
],
[
7.082741086888136e-16,
4.40435379,
2.696888885618007e-16
],
[
0,
0,
4.40435379
]
] | [
true,
true,
true
] |
18,156 | # generated using pymatgen
data_HfCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18586462
_cell_length_b 4.18586462
_cell_length_c 4.18586462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CrHfN3 | 1.5 | 1.40975 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_HfCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18586462
_cell_length_b 4.18586462
_cell_length_c 4.18586462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
72,
24,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.18586462,
0,
2.563102854273576e-16
],
[
6.731383703902087e-16,
4.18586462,
2.563102854273576e-16
],
[
0,
0,
4.18586462
]
] | [
true,
true,
true
] |
15,952 | # generated using pymatgen
data_CsGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50599616
_cell_length_b 4.50599616
_cell_length_c 4.50599616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | GaCsO3 | 2.18 | 2.185715 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50599616
_cell_length_b 4.50599616
_cell_length_c 4.50599616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
55,
31,
8,
8,
8
] | 5 | [
[
0.50519717,
0.5,
0.5
],
[
0.00100889,
0,
0
],
[
0.5047229,
0,
0.5
],
[
0.5047229,
0.5,
0
],
[
0.00456976,
0.5,
0.5
]
] | [
[
4.50599616,
0,
2.7591268871571324e-16
],
[
7.246194484251948e-16,
4.50599616,
2.7591268871571324e-16
],
[
0,
0,
4.50599616
]
] | [
true,
true,
true
] |
14,077 | # generated using pymatgen
data_NaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91195959
_cell_length_b 3.91195959
_cell_length_c 3.91195959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | NaGaO3 | 0.72 | 0.72944 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_NaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91195959
_cell_length_b 3.91195959
_cell_length_c 3.91195959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
11,
31,
8,
8,
8
] | 5 | [
[
0.00163619,
0,
0
],
[
0.50122356,
0.5,
0.5
],
[
0.50159559,
0,
0.5
],
[
0.50159559,
0.5,
0
],
[
0.0016401,
0.5,
0.5
]
] | [
[
3.91195959,
0,
2.395384395143646e-16
],
[
6.290910821298728e-16,
3.91195959,
2.395384395143646e-16
],
[
0,
0,
3.91195959
]
] | [
true,
true,
true
] |
13,331 | # generated using pymatgen
data_LaWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69783226
_cell_length_b 4.69783226
_cell_length_c 4.69783226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | WLaO2F | 1.9 | 1.896611 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LaWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69783226
_cell_length_b 4.69783226
_cell_length_c 4.69783226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
57,
74,
8,
8,
9
] | 5 | [
[
0.5058737,
0.5,
0.5
],
[
0.00044532,
0,
0
],
[
0.49947388,
0.5,
0
],
[
0.00476431,
0.5,
0.5
],
[
0.49961695,
0,
0.5
]
] | [
[
4.69783226,
0,
2.8765926200700883e-16
],
[
7.554690461687581e-16,
4.69783226,
2.8765926200700883e-16
],
[
0,
0,
4.69783226
]
] | [
true,
true,
true
] |
11,504 | # generated using pymatgen
data_CrSiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74026560
_cell_length_b 3.74026560
_cell_length_c 3.74026560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CrSiO2F | 1.02 | 0.921228 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CrSiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74026560
_cell_length_b 3.74026560
_cell_length_c 3.74026560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
24,
14,
8,
8,
9
] | 5 | [
[
0,
0,
0
],
[
0.51,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
[
3.7402656,
0,
2.290252147500477e-16
],
[
6.014805827166374e-16,
3.7402656,
2.290252147500477e-16
],
[
0,
0,
3.7402656
]
] | [
true,
true,
true
] |
8,370 | # generated using pymatgen
data_HfTlSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55389150
_cell_length_b 4.55389150
_cell_length_c 4.55389150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | TlHfO2S | 0.7 | 0.692559 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HfTlSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55389150
_cell_length_b 4.55389150
_cell_length_c 4.55389150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
72,
81,
16,
8,
8
] | 5 | [
[
0.58251359,
0.5,
0.5
],
[
0.96897238,
0,
0
],
[
0.38170469,
0,
0.5
],
[
0.57642707,
0.5,
0
],
[
0.99853579,
0.5,
0.5
]
] | [
[
4.5538915,
0,
2.788454324569669e-16
],
[
7.323216065319912e-16,
4.5538915,
2.788454324569669e-16
],
[
0,
0,
4.5538915
]
] | [
true,
true,
true
] |
95 | # generated using pymatgen
data_TlNiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25825769
_cell_length_b 4.25825769
_cell_length_c 4.25825769
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | NiTlO2N | 2.42 | 2.425312 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlNiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25825769
_cell_length_b 4.25825769
_cell_length_c 4.25825769
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
28,
7,
8,
8
] | 5 | [
[
0.50512738,
0.5,
0.5
],
[
0.00021345,
0,
0
],
[
0.49992989,
0,
0.5
],
[
0.49982378,
0.5,
0
],
[
0.00485109,
0.5,
0.5
]
] | [
[
4.25825769,
0,
2.607430825001551e-16
],
[
6.847800639448713e-16,
4.25825769,
2.607430825001551e-16
],
[
0,
0,
4.25825769
]
] | [
true,
true,
true
] |
4,965 | # generated using pymatgen
data_LiInNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76969844
_cell_length_b 3.76969844
_cell_length_c 3.76969844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | InLiOFN | 1.7 | 1.531816 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LiInNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76969844
_cell_length_b 3.76969844
_cell_length_c 3.76969844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
3,
49,
7,
8,
9
] | 5 | [
[
0.50525685,
0.5,
0.5
],
[
0.00047133,
0,
0
],
[
0.49965493,
0.5,
0
],
[
0.0045657,
0.5,
0.5
],
[
0.5000376,
0,
0.5
]
] | [
[
3.76969844,
0,
2.308274564148385e-16
],
[
6.062137443814682e-16,
3.76969844,
2.308274564148385e-16
],
[
0,
0,
3.76969844
]
] | [
true,
true,
true
] |
517 | # generated using pymatgen
data_MgRhNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84853459
_cell_length_b 3.84853459
_cell_length_c 3.84853459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | RhMgO2N | 2.04 | 2.043092 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MgRhNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84853459
_cell_length_b 3.84853459
_cell_length_c 3.84853459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
12,
45,
7,
8,
8
] | 5 | [
[
0.50505245,
0.5,
0.5
],
[
0.0003262,
0,
0
],
[
0.49976205,
0,
0.5
],
[
0.50007003,
0.5,
0
],
[
0.00501982,
0.5,
0.5
]
] | [
[
3.84853459,
0,
2.3565477835256854e-16
],
[
6.188915642242987e-16,
3.84853459,
2.3565477835256854e-16
],
[
0,
0,
3.84853459
]
] | [
true,
true,
true
] |
5,979 | # generated using pymatgen
data_MgSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99496299
_cell_length_b 3.99496299
_cell_length_c 3.99496299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | MgSbON2 | 1.42 | 1.238873 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MgSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99496299
_cell_length_b 3.99496299
_cell_length_c 3.99496299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
12,
51,
7,
7,
8
] | 5 | [
[
0.00361357,
0,
0
],
[
0.50183323,
0.5,
0.5
],
[
0.5014891,
0,
0.5
],
[
0.5014891,
0.5,
0
],
[
0.001695,
0.5,
0.5
]
] | [
[
3.99496299,
0,
2.44620931920782e-16
],
[
6.424390468838898e-16,
3.99496299,
2.44620931920782e-16
],
[
0,
0,
3.99496299
]
] | [
true,
true,
true
] |
6,557 | # generated using pymatgen
data_CaScN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26583499
_cell_length_b 4.26583499
_cell_length_c 4.26583499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | ScCaON2 | 2 | 1.649281 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CaScN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26583499
_cell_length_b 4.26583499
_cell_length_c 4.26583499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
20,
21,
7,
7,
8
] | 5 | [
[
0.62801073,
0.5,
0.5
],
[
0.15522839,
0,
0
],
[
0.25613223,
0,
0.5
],
[
0.25613223,
0.5,
0
],
[
0.13850327,
0.5,
0.5
]
] | [
[
4.26583499,
0,
2.612070583097141e-16
],
[
6.859985867202108e-16,
4.26583499,
2.612070583097141e-16
],
[
0,
0,
4.26583499
]
] | [
true,
true,
true
] |
5,728 | # generated using pymatgen
data_ZnCrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74303408
_cell_length_b 3.74303408
_cell_length_c 3.74303408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | ZnCrON2 | 1.18 | 1.014125 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZnCrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74303408
_cell_length_b 3.74303408
_cell_length_c 3.74303408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
30,
24,
7,
7,
8
] | 5 | [
[
0.00054213,
0,
0
],
[
0.50990283,
0.5,
0.5
],
[
0.49911166,
0,
0.5
],
[
0.49911166,
0.5,
0
],
[
0.00161271,
0.5,
0.5
]
] | [
[
3.74303408,
0,
2.291947352585729e-16
],
[
6.019257882559551e-16,
3.74303408,
2.291947352585729e-16
],
[
0,
0,
3.74303408
]
] | [
true,
true,
true
] |
17,702 | # generated using pymatgen
data_BeIrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426130
_cell_length_b 3.87426130
_cell_length_c 3.87426130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | BeIrN3 | 1.46 | 1.415717 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_BeIrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426130
_cell_length_b 3.87426130
_cell_length_c 3.87426130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
4,
77,
7,
7,
7
] | 5 | [
[
0.27127137,
0,
0
],
[
0.4983037,
0.5,
0.5
],
[
0.30803887,
0,
0.5
],
[
0.30803887,
0.5,
0
],
[
0.93277819,
0.5,
0.5
]
] | [
[
3.8742613,
0,
2.372300850052732e-16
],
[
6.23028734729565e-16,
3.8742613,
2.372300850052732e-16
],
[
0,
0,
3.8742613
]
] | [
true,
true,
true
] |
15,271 | # generated using pymatgen
data_ScZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07121783
_cell_length_b 4.07121783
_cell_length_c 4.07121783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | ZnScO3 | 1.12 | 1.120346 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07121783
_cell_length_b 4.07121783
_cell_length_c 4.07121783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
21,
30,
8,
8,
8
] | 5 | [
[
0.50611962,
0.5,
0.5
],
[
0.00032808,
0,
0
],
[
0.49996137,
0,
0.5
],
[
0.49996137,
0.5,
0
],
[
0.00452011,
0.5,
0.5
]
] | [
[
4.07121783,
0,
2.4929019420705666e-16
],
[
6.5470176041903655e-16,
4.07121783,
2.4929019420705666e-16
],
[
0,
0,
4.07121783
]
] | [
true,
true,
true
] |
17,120 | # generated using pymatgen
data_TlOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16516549
_cell_length_b 4.16516549
_cell_length_c 4.16516549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | OsTlN3 | 3.54 | 3.453484 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_TlOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16516549
_cell_length_b 4.16516549
_cell_length_c 4.16516549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
76,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.16516549,
0,
2.5504282926237584e-16
],
[
6.698096964120485e-16,
4.16516549,
2.5504282926237584e-16
],
[
0,
0,
4.16516549
]
] | [
true,
true,
true
] |
1,138 | # generated using pymatgen
data_HgPtNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03920839
_cell_length_b 4.03920839
_cell_length_c 4.03920839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | HgPtO2N | 1.7 | 1.697211 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HgPtNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03920839
_cell_length_b 4.03920839
_cell_length_c 4.03920839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
80,
78,
7,
8,
8
] | 5 | [
[
0.07734289,
0,
0
],
[
0.52603093,
0.5,
0.5
],
[
0.46902289,
0,
0.5
],
[
0.42958045,
0.5,
0
],
[
0.01055447,
0.5,
0.5
]
] | [
[
4.03920839,
0,
2.473301812951317e-16
],
[
6.4955424987229e-16,
4.03920839,
2.473301812951317e-16
],
[
0,
0,
4.03920839
]
] | [
true,
true,
true
] |
7,242 | # generated using pymatgen
data_CrOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89883899
_cell_length_b 3.89883899
_cell_length_c 3.89883899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CrOsON2 | 1.3 | 1.202717 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CrOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89883899
_cell_length_b 3.89883899
_cell_length_c 3.89883899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
24,
76,
7,
7,
8
] | 5 | [
[
0.00035963,
0,
0
],
[
0.50183538,
0.5,
0.5
],
[
0.50214736,
0,
0.5
],
[
0.50214736,
0.5,
0
],
[
0.00213839,
0.5,
0.5
]
] | [
[
3.89883899,
0,
2.3873503447471997e-16
],
[
6.26981128726138e-16,
3.89883899,
2.3873503447471997e-16
],
[
0,
0,
3.89883899
]
] | [
true,
true,
true
] |
1,150 | # generated using pymatgen
data_CdOsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10696220
_cell_length_b 4.10696220
_cell_length_c 4.10696220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | OsCdO2N | 1.8 | 1.804838 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CdOsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10696220
_cell_length_b 4.10696220
_cell_length_c 4.10696220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
48,
76,
7,
8,
8
] | 5 | [
[
0.3536762,
0.5,
0.5
],
[
0.98124226,
0,
0
],
[
0.96583347,
0,
0.5
],
[
0.16526519,
0.5,
0
],
[
0.83441382,
0.5,
0.5
]
] | [
[
4.1069622,
0,
2.514789056224586e-16
],
[
6.604498935185787e-16,
4.1069622,
2.514789056224586e-16
],
[
0,
0,
4.1069622
]
] | [
true,
true,
true
] |
2,720 | # generated using pymatgen
data_ZrRhNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21429366
_cell_length_b 4.21429366
_cell_length_c 4.21429366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | RhZrOFN | 0.96 | 0.967567 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ZrRhNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21429366
_cell_length_b 4.21429366
_cell_length_c 4.21429366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
40,
45,
7,
8,
9
] | 5 | [
[
0.45324107,
0.5,
0.5
],
[
0.22327204,
0,
0
],
[
0.30645892,
0.5,
0
],
[
0.93141325,
0.5,
0.5
],
[
0.54254561,
0,
0.5
]
] | [
[
4.21429366,
0,
2.580510620692992e-16
],
[
6.77710108703465e-16,
4.21429366,
2.580510620692992e-16
],
[
0,
0,
4.21429366
]
] | [
true,
true,
true
] |
7,099 | # generated using pymatgen
data_SrHgN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549592
_cell_length_b 4.34549592
_cell_length_c 4.34549592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | SrHgON2 | 2.14 | 1.839521 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SrHgN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549592
_cell_length_b 4.34549592
_cell_length_c 4.34549592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
38,
80,
7,
7,
8
] | 5 | [
[
0.02444657,
0,
0
],
[
0.51862869,
0.5,
0.5
],
[
0.48951718,
0,
0.5
],
[
0.48951718,
0.5,
0
],
[
0.01743521,
0.5,
0.5
]
] | [
[
4.34549592,
0,
2.6608488345679414e-16
],
[
6.988090413029413e-16,
4.34549592,
2.6608488345679414e-16
],
[
0,
0,
4.34549592
]
] | [
true,
true,
true
] |
1,147 | # generated using pymatgen
data_TlReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20854163
_cell_length_b 4.20854163
_cell_length_c 4.20854163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | ReTlO2N | 2.76 | 2.753668 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20854163
_cell_length_b 4.20854163
_cell_length_c 4.20854163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
75,
7,
8,
8
] | 5 | [
[
0.50497606,
0.5,
0.5
],
[
0.00035998,
0,
0
],
[
0.50003441,
0,
0.5
],
[
0.49979389,
0.5,
0
],
[
0.00480762,
0.5,
0.5
]
] | [
[
4.20854163,
0,
2.5769885181289425e-16
],
[
6.76785111731003e-16,
4.20854163,
2.5769885181289425e-16
],
[
0,
0,
4.20854163
]
] | [
true,
true,
true
] |
7,534 | # generated using pymatgen
data_TlGaN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52526426
_cell_length_b 4.52526426
_cell_length_c 4.52526426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | GaTlON2 | 2.36 | 2.271798 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TlGaN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52526426
_cell_length_b 4.52526426
_cell_length_c 4.52526426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
31,
7,
7,
8
] | 5 | [
[
0.50515239,
0.5,
0.5
],
[
0.00032342,
0,
0
],
[
0.49979431,
0,
0.5
],
[
0.49979431,
0.5,
0
],
[
0.00488913,
0.5,
0.5
]
] | [
[
4.52526426,
0,
2.770925195652458e-16
],
[
7.277179952278183e-16,
4.52526426,
2.770925195652458e-16
],
[
0,
0,
4.52526426
]
] | [
true,
true,
true
] |
14,355 | # generated using pymatgen
data_BeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03237001
_cell_length_b 4.03237001
_cell_length_c 4.03237001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | BeSnO3 | 1.64 | 1.642192 | 3.4 | 2.6 | 99 | 221 | # generated using pymatgen
data_BeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03237001
_cell_length_b 4.03237001
_cell_length_c 4.03237001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
4,
50,
8,
8,
8
] | 5 | [
[
0.02181499,
0,
0
],
[
0.52162359,
0.5,
0.5
],
[
0.52124009,
0,
0.5
],
[
0.52124009,
0.5,
0
],
[
0.02144938,
0.5,
0.5
]
] | [
[
4.03237001,
0,
2.4691145128621403e-16
],
[
6.484545544957805e-16,
4.03237001,
2.4691145128621403e-16
],
[
0,
0,
4.03237001
]
] | [
true,
true,
true
] |
15,300 | # generated using pymatgen
data_TaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98140952
_cell_length_b 3.98140952
_cell_length_c 3.98140952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | TaMoO3 | 1.3 | 1.304513 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98140952
_cell_length_b 3.98140952
_cell_length_c 3.98140952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
73,
42,
8,
8,
8
] | 5 | [
[
0.0000445,
0,
0
],
[
0.50433985,
0.5,
0.5
],
[
0.50037888,
0,
0.5
],
[
0.50037888,
0.5,
0
],
[
0.00457132,
0.5,
0.5
]
] | [
[
3.98140952,
0,
2.4379102123814e-16
],
[
6.402594826750185e-16,
3.98140952,
2.4379102123814e-16
],
[
0,
0,
3.98140952
]
] | [
true,
true,
true
] |
1,879 | # generated using pymatgen
data_BeCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14475160
_cell_length_b 4.14475160
_cell_length_c 4.14475160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | BeCdO2N | 2.9 | 2.909667 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BeCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14475160
_cell_length_b 4.14475160
_cell_length_c 4.14475160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
4,
48,
7,
8,
8
] | 5 | [
[
0.00037704,
0,
0
],
[
0.50537898,
0.5,
0.5
],
[
0.49967152,
0,
0.5
],
[
0.50012777,
0.5,
0
],
[
0.00490387,
0.5,
0.5
]
] | [
[
4.1447516,
0,
2.5379283901004357e-16
],
[
6.665268925243479e-16,
4.1447516,
2.5379283901004357e-16
],
[
0,
0,
4.1447516
]
] | [
true,
true,
true
] |
13,051 | # generated using pymatgen
data_HfBO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16349993
_cell_length_b 4.16349993
_cell_length_c 4.16349993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | BHfO2F | 1.26 | 1.267707 | 3.5 | 3 | 25 | 25 | # generated using pymatgen
data_HfBO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16349993
_cell_length_b 4.16349993
_cell_length_c 4.16349993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
72,
5,
8,
8,
9
] | 5 | [
[
0.50614529,
0.5,
0.5
],
[
0.00023686,
0,
0
],
[
0.49998236,
0.5,
0
],
[
0.0040192,
0.5,
0.5
],
[
0.49979356,
0,
0.5
]
] | [
[
4.16349993,
0,
2.549408431262365e-16
],
[
6.695418539360091e-16,
4.16349993,
2.549408431262365e-16
],
[
0,
0,
4.16349993
]
] | [
true,
true,
true
] |
2,437 | # generated using pymatgen
data_TlZnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98634116
_cell_length_b 3.98634116
_cell_length_c 3.98634116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | TlZnO2N | 1.58 | 1.583132 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlZnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98634116
_cell_length_b 3.98634116
_cell_length_c 3.98634116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
30,
7,
8,
8
] | 5 | [
[
0.00063385,
0,
0
],
[
0.50520592,
0.5,
0.5
],
[
0.50008936,
0,
0.5
],
[
0.49989979,
0.5,
0
],
[
0.00435745,
0.5,
0.5
]
] | [
[
3.98634116,
0,
2.440929970951673e-16
],
[
6.410525508734236e-16,
3.98634116,
2.440929970951673e-16
],
[
0,
0,
3.98634116
]
] | [
true,
true,
true
] |
707 | # generated using pymatgen
data_CuBNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49736821
_cell_length_b 3.49736821
_cell_length_c 3.49736821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CuBO2N | 1.7 | 1.69092 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CuBNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49736821
_cell_length_b 3.49736821
_cell_length_c 3.49736821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
29,
5,
7,
8,
8
] | 5 | [
[
0.1505953,
0,
0
],
[
0.51754227,
0.5,
0.5
],
[
0.40441862,
0,
0.5
],
[
0.40671719,
0.5,
0
],
[
0.91711112,
0.5,
0.5
]
] | [
[
3.49736821,
0,
2.141520391908104e-16
],
[
5.624197032760035e-16,
3.49736821,
2.141520391908104e-16
],
[
0,
0,
3.49736821
]
] | [
true,
true,
true
] |
18,893 | # generated using pymatgen
data_CsNaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86878000
_cell_length_b 4.86878000
_cell_length_c 4.86878000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CsNaN3 | 3.88 | 2.704826 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsNaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86878000
_cell_length_b 4.86878000
_cell_length_c 4.86878000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
55,
11,
7,
7,
7
] | 5 | [
[
0.00045432,
0,
0
],
[
0.50476214,
0.5,
0.5
],
[
0.49980123,
0,
0.5
],
[
0.49980123,
0.5,
0
],
[
0.00496732,
0.5,
0.5
]
] | [
[
4.86878,
0,
2.981267921376325e-16
],
[
7.829595394292614e-16,
4.86878,
2.981267921376325e-16
],
[
0,
0,
4.86878
]
] | [
true,
true,
true
] |
10,420 | # generated using pymatgen
data_TaMnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06352856
_cell_length_b 4.06352856
_cell_length_c 4.06352856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | TaMnO2S | 0.94 | 0.857318 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TaMnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06352856
_cell_length_b 4.06352856
_cell_length_c 4.06352856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
73,
25,
16,
8,
8
] | 5 | [
[
0.62768414,
0,
0
],
[
0.79989186,
0.5,
0.5
],
[
0.04540823,
0,
0.5
],
[
0.76964115,
0.5,
0
],
[
0.32461134,
0.5,
0.5
]
] | [
[
4.06352856,
0,
2.488193622123927e-16
],
[
6.534652314943886e-16,
4.06352856,
2.488193622123927e-16
],
[
0,
0,
4.06352856
]
] | [
true,
true,
true
] |
8,958 | # generated using pymatgen
data_HgOsSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28100151
_cell_length_b 4.28100151
_cell_length_c 4.28100151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | HgOsO2S | 1.1 | 1.090614 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HgOsSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28100151
_cell_length_b 4.28100151
_cell_length_c 4.28100151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
80,
76,
16,
8,
8
] | 5 | [
[
0.98847228,
0,
0
],
[
0.55368335,
0.5,
0.5
],
[
0.35275444,
0,
0.5
],
[
0.54549049,
0.5,
0
],
[
0.99036537,
0.5,
0.5
]
] | [
[
4.28100151,
0,
2.6213573981832433e-16
],
[
6.8843754915308815e-16,
4.28100151,
2.6213573981832433e-16
],
[
0,
0,
4.28100151
]
] | [
true,
true,
true
] |
8,637 | # generated using pymatgen
data_NbReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18594789
_cell_length_b 4.18594789
_cell_length_c 4.18594789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | NbReO2S | 1.04 | 1.034718 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NbReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18594789
_cell_length_b 4.18594789
_cell_length_c 4.18594789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
41,
75,
16,
8,
8
] | 5 | [
[
0.76987477,
0,
0
],
[
0.62323748,
0.5,
0.5
],
[
0.38693602,
0,
0.5
],
[
0.6327118,
0.5,
0
],
[
0.09033299,
0.5,
0.5
]
] | [
[
4.18594789,
0,
2.563153842443058e-16
],
[
6.731517612275124e-16,
4.18594789,
2.563153842443058e-16
],
[
0,
0,
4.18594789
]
] | [
true,
true,
true
] |
14,160 | # generated using pymatgen
data_TlSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11876083
_cell_length_b 4.11876083
_cell_length_c 4.11876083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | TlSbO3 | 0.56 | 0.566067 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_TlSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11876083
_cell_length_b 4.11876083
_cell_length_c 4.11876083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
51,
8,
8,
8
] | 5 | [
[
0.00202781,
0,
0
],
[
0.50297305,
0.5,
0.5
],
[
0.50095962,
0,
0.5
],
[
0.50095962,
0.5,
0
],
[
0.00281449,
0.5,
0.5
]
] | [
[
4.11876083,
0,
2.522013633456498e-16
],
[
6.623472579323942e-16,
4.11876083,
2.522013633456498e-16
],
[
0,
0,
4.11876083
]
] | [
true,
true,
true
] |
2,220 | # generated using pymatgen
data_SbAuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02684478
_cell_length_b 4.02684478
_cell_length_c 4.02684478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | AuSbO2N | 1.38 | 1.389308 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SbAuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02684478
_cell_length_b 4.02684478
_cell_length_c 4.02684478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
51,
79,
7,
8,
8
] | 5 | [
[
0.50565503,
0.5,
0.5
],
[
0.00045996,
0,
0
],
[
0.49956814,
0,
0.5
],
[
0.49977493,
0.5,
0
],
[
0.00466641,
0.5,
0.5
]
] | [
[
4.02684478,
0,
2.465731285245114e-16
],
[
6.4756602974501325e-16,
4.02684478,
2.465731285245114e-16
],
[
0,
0,
4.02684478
]
] | [
true,
true,
true
] |
8,022 | # generated using pymatgen
data_YZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86977538
_cell_length_b 3.86977538
_cell_length_c 3.86977538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | YZnON2 | 1.48 | 1.357561 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_YZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86977538
_cell_length_b 3.86977538
_cell_length_c 3.86977538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
39,
30,
7,
7,
8
] | 5 | [
[
0.00201986,
0,
0
],
[
0.50390927,
0.5,
0.5
],
[
0.50056076,
0,
0.5
],
[
0.50056076,
0.5,
0
],
[
0.00325815,
0.5,
0.5
]
] | [
[
3.86977538,
0,
2.3695540162681164e-16
],
[
6.223073437739012e-16,
3.86977538,
2.3695540162681164e-16
],
[
0,
0,
3.86977538
]
] | [
true,
true,
true
] |
12,877 | # generated using pymatgen
data_BWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05447687
_cell_length_b 4.05447687
_cell_length_c 4.05447687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | BWO2F | 1.68 | 1.674717 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05447687
_cell_length_b 4.05447687
_cell_length_c 4.05447687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
5,
74,
8,
8,
9
] | 5 | [
[
0.00015025,
0,
0
],
[
0.5043071,
0.5,
0.5
],
[
0.50093422,
0.5,
0
],
[
0.00461178,
0.5,
0.5
],
[
0.49993817,
0,
0.5
]
] | [
[
4.05447687,
0,
2.4826510605312397e-16
],
[
6.520096087237035e-16,
4.05447687,
2.4826510605312397e-16
],
[
0,
0,
4.05447687
]
] | [
true,
true,
true
] |
9,385 | # generated using pymatgen
data_CdGaSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26936764
_cell_length_b 4.26936764
_cell_length_c 4.26936764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CdGaO2S | 0.84 | 0.847165 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CdGaSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26936764
_cell_length_b 4.26936764
_cell_length_c 4.26936764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
48,
31,
16,
8,
8
] | 5 | [
[
0.95397238,
0,
0
],
[
0.57094089,
0.5,
0.5
],
[
0.32976358,
0,
0.5
],
[
0.65534605,
0.5,
0
],
[
0.03030106,
0.5,
0.5
]
] | [
[
4.26936764,
0,
2.6142337073546444e-16
],
[
6.865666801680487e-16,
4.26936764,
2.6142337073546444e-16
],
[
0,
0,
4.26936764
]
] | [
true,
true,
true
] |
3,856 | # generated using pymatgen
data_ZrSiNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23771640
_cell_length_b 4.23771640
_cell_length_c 4.23771640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | SiZrOFN | 1 | 1.002605 | 1.6 | 1 | 25 | 25 | # generated using pymatgen
data_ZrSiNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23771640
_cell_length_b 4.23771640
_cell_length_c 4.23771640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
40,
14,
7,
8,
9
] | 5 | [
[
0.53063697,
0.5,
0.5
],
[
0.17382503,
0,
0
],
[
0.40475181,
0.5,
0
],
[
0.98230174,
0.5,
0.5
],
[
0.43784349,
0,
0.5
]
] | [
[
4.2377164,
0,
2.594852912477122e-16
],
[
6.814767725746137e-16,
4.2377164,
2.594852912477122e-16
],
[
0,
0,
4.2377164
]
] | [
true,
true,
true
] |
7,428 | # generated using pymatgen
data_NbRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12818414
_cell_length_b 4.12818414
_cell_length_c 4.12818414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | RhNbON2 | 0.58 | 0.584819 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NbRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12818414
_cell_length_b 4.12818414
_cell_length_c 4.12818414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
41,
45,
7,
7,
8
] | 5 | [
[
0.58964477,
0.5,
0.5
],
[
0.47453703,
0,
0
],
[
0.47482054,
0,
0.5
],
[
0.47482054,
0.5,
0
],
[
0.03662051,
0.5,
0.5
]
] | [
[
4.12818414,
0,
2.5277837466709343e-16
],
[
6.638626417569866e-16,
4.12818414,
2.5277837466709343e-16
],
[
0,
0,
4.12818414
]
] | [
true,
true,
true
] |
16,086 | # generated using pymatgen
data_ScNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05235520
_cell_length_b 4.05235520
_cell_length_c 4.05235520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | NbScO3 | 0.62 | 0.610754 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05235520
_cell_length_b 4.05235520
_cell_length_c 4.05235520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
21,
41,
8,
8,
8
] | 5 | [
[
0.52657998,
0.5,
0.5
],
[
0.18572534,
0,
0
],
[
0.40621677,
0,
0.5
],
[
0.40621677,
0.5,
0
],
[
0.99965644,
0.5,
0.5
]
] | [
[
4.0523552,
0,
2.4813519123440664e-16
],
[
6.516684181654896e-16,
4.0523552,
2.4813519123440664e-16
],
[
0,
0,
4.0523552
]
] | [
true,
true,
true
] |
15,726 | # generated using pymatgen
data_CaZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87304371
_cell_length_b 3.87304371
_cell_length_c 3.87304371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CaZnO3 | 0.88 | 0.877825 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_CaZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87304371
_cell_length_b 3.87304371
_cell_length_c 3.87304371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
20,
30,
8,
8,
8
] | 5 | [
[
0.0025199,
0,
0
],
[
0.5012693,
0.5,
0.5
],
[
0.50157858,
0,
0.5
],
[
0.50157858,
0.5,
0
],
[
0.00125126,
0.5,
0.5
]
] | [
[
3.87304371,
0,
2.3715552912046447e-16
],
[
6.22832931323863e-16,
3.87304371,
2.3715552912046447e-16
],
[
0,
0,
3.87304371
]
] | [
true,
true,
true
] |
9,928 | # generated using pymatgen
data_AlReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08623783
_cell_length_b 4.08623783
_cell_length_c 4.08623783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | ReAlO2S | 1.42 | 1.428665 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08623783
_cell_length_b 4.08623783
_cell_length_c 4.08623783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
13,
75,
16,
8,
8
] | 5 | [
[
0.69268926,
0.5,
0.5
],
[
0.6398198500000001,
0,
0
],
[
0.37037721,
0,
0.5
],
[
0.66243775,
0.5,
0
],
[
0.13904633,
0.5,
0.5
]
] | [
[
4.08623783,
0,
2.5020990395321633e-16
],
[
6.571171606388509e-16,
4.08623783,
2.5020990395321633e-16
],
[
0,
0,
4.08623783
]
] | [
true,
true,
true
] |
13,289 | # generated using pymatgen
data_InOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25229540
_cell_length_b 4.25229540
_cell_length_c 4.25229540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | OsInO2F | 1.78 | 1.746067 | 0 | 0 | 25 | 123 | # generated using pymatgen
data_InOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25229540
_cell_length_b 4.25229540
_cell_length_c 4.25229540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
49,
76,
8,
8,
9
] | 5 | [
[
0.50020907,
0.5,
0.5
],
[
0.00085952,
0,
0
],
[
0.50050856,
0.5,
0
],
[
0.00050513,
0.5,
0.5
],
[
0.49986801,
0,
0.5
]
] | [
[
4.2522954,
0,
2.603779975319507e-16
],
[
6.838212545855773e-16,
4.2522954,
2.603779975319507e-16
],
[
0,
0,
4.2522954
]
] | [
true,
true,
true
] |
1,027 | # generated using pymatgen
data_SrReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35469408
_cell_length_b 4.35469408
_cell_length_c 4.35469408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | ReSrO2N | 3.16 | 3.152426 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SrReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35469408
_cell_length_b 4.35469408
_cell_length_c 4.35469408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
38,
75,
7,
8,
8
] | 5 | [
[
0.50563104,
0.5,
0.5
],
[
0.00024333,
0,
0
],
[
0.50004988,
0,
0.5
],
[
0.49955311,
0.5,
0
],
[
0.00498637,
0.5,
0.5
]
] | [
[
4.35469408,
0,
2.666481083168964e-16
],
[
7.002882182460762e-16,
4.35469408,
2.666481083168964e-16
],
[
0,
0,
4.35469408
]
] | [
true,
true,
true
] |
13,493 | # generated using pymatgen
data_NbInO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23521793
_cell_length_b 4.23521793
_cell_length_c 4.23521793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | InNbO2F | 0.18 | 0.154604 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NbInO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23521793
_cell_length_b 4.23521793
_cell_length_c 4.23521793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
41,
49,
8,
8,
9
] | 5 | [
[
0.50606552,
0.5,
0.5
],
[
0.00144406,
0,
0
],
[
0.50134712,
0.5,
0
],
[
0.00055609,
0.5,
0.5
],
[
0.50021393,
0,
0.5
]
] | [
[
4.23521793,
0,
2.5933230408329895e-16
],
[
6.810749879549599e-16,
4.23521793,
2.5933230408329895e-16
],
[
0,
0,
4.23521793
]
] | [
true,
true,
true
] |
18,749 | # generated using pymatgen
data_CuHgN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27840218
_cell_length_b 4.27840218
_cell_length_c 4.27840218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CuHgN3 | 2.86 | 2.851129 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_CuHgN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27840218
_cell_length_b 4.27840218
_cell_length_c 4.27840218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
29,
80,
7,
7,
7
] | 5 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.27840218,
0,
2.619765767601029e-16
],
[
6.880195450083897e-16,
4.27840218,
2.619765767601029e-16
],
[
0,
0,
4.27840218
]
] | [
true,
true,
true
] |
13,235 | # generated using pymatgen
data_SbTeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45205698
_cell_length_b 4.45205698
_cell_length_c 4.45205698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | SbTeO2F | 1.08 | 1.087332 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SbTeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45205698
_cell_length_b 4.45205698
_cell_length_c 4.45205698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
51,
52,
8,
8,
9
] | 5 | [
[
0.12900145,
0,
0
],
[
0.48124195,
0.5,
0.5
],
[
0.3732075,
0.5,
0
],
[
0.90737311,
0.5,
0.5
],
[
0.60064502,
0,
0.5
]
] | [
[
4.45205698,
0,
2.726098665089316e-16
],
[
7.159453667188963e-16,
4.45205698,
2.726098665089316e-16
],
[
0,
0,
4.45205698
]
] | [
true,
true,
true
] |
17,949 | # generated using pymatgen
data_TlAsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21808397
_cell_length_b 4.21808397
_cell_length_c 4.21808397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | AsTlN3 | 2.88 | 2.801006 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_TlAsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21808397
_cell_length_b 4.21808397
_cell_length_c 4.21808397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
81,
33,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.21808397,
0,
2.58283151619763e-16
],
[
6.783196370394946e-16,
4.21808397,
2.58283151619763e-16
],
[
0,
0,
4.21808397
]
] | [
true,
true,
true
] |
5,799 | # generated using pymatgen
data_SiGeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65617917
_cell_length_b 3.65617917
_cell_length_c 3.65617917
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | GeSiON2 | 1.2 | 1.201451 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SiGeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65617917
_cell_length_b 3.65617917
_cell_length_c 3.65617917
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
14,
32,
7,
7,
8
] | 5 | [
[
0.50174558,
0.5,
0.5
],
[
0.00406594,
0,
0
],
[
0.50106399,
0,
0.5
],
[
0.50106399,
0.5,
0
],
[
0.00162986,
0.5,
0.5
]
] | [
[
3.65617917,
0,
2.2387640588248633e-16
],
[
5.879584534552925e-16,
3.65617917,
2.2387640588248633e-16
],
[
0,
0,
3.65617917
]
] | [
true,
true,
true
] |
5,428 | # generated using pymatgen
data_InRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14427507
_cell_length_b 4.14427507
_cell_length_c 4.14427507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | RhInON2 | 2.34 | 2.297404 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_InRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14427507
_cell_length_b 4.14427507
_cell_length_c 4.14427507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
49,
45,
7,
7,
8
] | 5 | [
[
0.50522499,
0.5,
0.5
],
[
0.0004134,
0,
0
],
[
0.49962961,
0,
0.5
],
[
0.49962961,
0.5,
0
],
[
0.0046998,
0.5,
0.5
]
] | [
[
4.14427507,
0,
2.5376365996308366e-16
],
[
6.664502606557227e-16,
4.14427507,
2.5376365996308366e-16
],
[
0,
0,
4.14427507
]
] | [
true,
true,
true
] |
16,786 | # generated using pymatgen
data_CuWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06103865
_cell_length_b 4.06103865
_cell_length_c 4.06103865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | CuWN3 | 0.76 | 0.759645 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CuWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06103865
_cell_length_b 4.06103865
_cell_length_c 4.06103865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
29,
74,
7,
7,
7
] | 5 | [
[
0.30897474,
0,
0
],
[
0.46936,
0.5,
0.5
],
[
0.41231602,
0,
0.5
],
[
0.41231602,
0.5,
0
],
[
0.92995518,
0.5,
0.5
]
] | [
[
4.06103865,
0,
2.4866689919680946e-16
],
[
6.530648234277231e-16,
4.06103865,
2.4866689919680946e-16
],
[
0,
0,
4.06103865
]
] | [
true,
true,
true
] |
18,204 | # generated using pymatgen
data_NaYN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13517326
_cell_length_b 4.13517326
_cell_length_c 4.13517326
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | YNaN3 | 2.74 | 2.195723 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_NaYN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13517326
_cell_length_b 4.13517326
_cell_length_c 4.13517326
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
11,
39,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.13517326,
0,
2.532063348389363e-16
],
[
6.649865779743174e-16,
4.13517326,
2.532063348389363e-16
],
[
0,
0,
4.13517326
]
] | [
true,
true,
true
] |
2,985 | # generated using pymatgen
data_AlBNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81469493
_cell_length_b 3.81469493
_cell_length_c 3.81469493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | BAlOFN | 2.22 | 2.222919 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlBNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81469493
_cell_length_b 3.81469493
_cell_length_c 3.81469493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
13,
5,
7,
8,
9
] | 5 | [
[
0.50507847,
0.5,
0.5
],
[
0.00025457,
0,
0
],
[
0.50015832,
0.5,
0
],
[
0.00445794,
0.5,
0.5
],
[
0.50002033,
0,
0.5
]
] | [
[
3.81469493,
0,
2.335826967874068e-16
],
[
6.13449731853963e-16,
3.81469493,
2.335826967874068e-16
],
[
0,
0,
3.81469493
]
] | [
true,
true,
true
] |
1,210 | # generated using pymatgen
data_ZnAgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94533861
_cell_length_b 3.94533861
_cell_length_c 3.94533861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | AgZnO2N | 1.82 | 1.821418 | 0 | 0 | 25 | 123 | # generated using pymatgen
data_ZnAgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94533861
_cell_length_b 3.94533861
_cell_length_c 3.94533861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
30,
47,
7,
8,
8
] | 5 | [
[
0.50065593,
0.5,
0.5
],
[
0.00179585,
0,
0
],
[
0.50111118,
0,
0.5
],
[
0.50144194,
0.5,
0
],
[
0.00095428,
0.5,
0.5
]
] | [
[
3.94533861,
0,
2.415823150144484e-16
],
[
6.344588379384737e-16,
3.94533861,
2.415823150144484e-16
],
[
0,
0,
3.94533861
]
] | [
true,
true,
true
] |
2,548 | # generated using pymatgen
data_SiGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67365000
_cell_length_b 3.67365000
_cell_length_c 3.67365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | GeSiO2N | 0.82 | 0.810324 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SiGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67365000
_cell_length_b 3.67365000
_cell_length_c 3.67365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
14,
32,
7,
8,
8
] | 5 | [
[
0.51875008,
0.5,
0.5
],
[
0.15618387,
0,
0
],
[
0.43927246,
0,
0.5
],
[
0.45106937,
0.5,
0
],
[
0.97996744,
0.5,
0.5
]
] | [
[
3.67365,
0,
2.249461856843837e-16
],
[
5.907679771984575e-16,
3.67365,
2.249461856843837e-16
],
[
0,
0,
3.67365
]
] | [
true,
true,
true
] |
18,450 | # generated using pymatgen
data_CsCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09668600
_cell_length_b 4.09668600
_cell_length_c 4.09668600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | CsCoN3 | 2.32 | 1.683306 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09668600
_cell_length_b 4.09668600
_cell_length_c 4.09668600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
55,
27,
7,
7,
7
] | 5 | [
[
0.00310387,
0,
0
],
[
0.50487948,
0.5,
0.5
],
[
0.50108387,
0,
0.5
],
[
0.50108387,
0.5,
0
],
[
0.00029395,
0.5,
0.5
]
] | [
[
4.096686,
0,
2.508496698505887e-16
],
[
6.587973545213181e-16,
4.096686,
2.508496698505887e-16
],
[
0,
0,
4.096686
]
] | [
true,
true,
true
] |
15,444 | # generated using pymatgen
data_CdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16557874
_cell_length_b 4.16557874
_cell_length_c 4.16557874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | GaCdO3 | 1.72 | 1.722005 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16557874
_cell_length_b 4.16557874
_cell_length_c 4.16557874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
48,
31,
8,
8,
8
] | 5 | [
[
0.50471349,
0.5,
0.5
],
[
0.00055793,
0,
0
],
[
0.50018854,
0,
0.5
],
[
0.50018854,
0.5,
0
],
[
0.0045393,
0.5,
0.5
]
] | [
[
4.16557874,
0,
2.550681335268632e-16
],
[
6.698761520805464e-16,
4.16557874,
2.550681335268632e-16
],
[
0,
0,
4.16557874
]
] | [
true,
true,
true
] |
16,994 | # generated using pymatgen
data_KNbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26314646
_cell_length_b 4.26314646
_cell_length_c 4.26314646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | NbKN3 | 2.44 | 1.838306 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_KNbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26314646
_cell_length_b 4.26314646
_cell_length_c 4.26314646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
19,
41,
7,
7,
7
] | 5 | [
[
0.548102,
0.5,
0.5
],
[
0.02016774,
0,
0
],
[
0.07207879,
0,
0.5
],
[
0.07207879,
0.5,
0
],
[
0.04941839,
0.5,
0.5
]
] | [
[
4.26314646,
0,
2.610424333267685e-16
],
[
6.855662381214772e-16,
4.26314646,
2.610424333267685e-16
],
[
0,
0,
4.26314646
]
] | [
true,
true,
true
] |
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