positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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28,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270885> | Cs3NiF6 | Fmmm | Cs-F-Ni | 10 | # generated using pymatgen
data_Cs3NiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55944299
_cell_length_b 6.55944299
_cell_length_c 6.73967734
_cell_angle_alpha 115.80381515
_cell_angle_beta 115.80381515
_cell_angle_gamma 96.05579293
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042398 | null | null | 0.013704 | 4,640.047342 | 19.347855 |
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2.099024... | [
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55,
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] | [
1,
1,
1
] | alex<agm002270661> | Cs2NiF5 | P4/mmm | Cs-F-Ni | 8 | # generated using pymatgen
data_Cs2NiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19804866
_cell_length_b 6.43487491
_cell_length_c 6.43487491
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.005753 | 4,351.39347 | 26.344971 |
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3.5450141053... | [
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9,
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] | [
1,
1,
1
] | alex<agm002271104> | Cs3Ni2F7 | I4/mmm | Cs-F-Ni | 12 | # generated using pymatgen
data_Cs3Ni2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25601822
_cell_length_b 4.25601822
_cell_length_c 12.00515269
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_chemical_formula_structural... | 0.043607 | null | null | 0.019018 | 4,264.205477 | 46.622437 |
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28,
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9,
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] | [
1,
1,
1
] | alex<agm002270884> | CsNiF6 | R-3 | Cs-F-Ni | 8 | # generated using pymatgen
data_CsNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24853122
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14,
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78,
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78,
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] | [
1,
1,
1
] | alex<agm002317899> | Yb2SiPt3 | P6_3/mmc | Pt-Si-Yb | 12 | # generated using pymatgen
data_Yb2SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52031093
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78,
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] | [
1,
1,
1
] | alex<agm002317898> | Yb2SiPt3 | R-3m | Pt-Si-Yb | 6 | # generated using pymatgen
data_Yb2SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12090834
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000056 | 6,698.571477 | 118.742302 |
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70,
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78,
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] | [
1,
1,
1
] | alex<agm002319820> | YbSiPt | P6_3/mmc | Pt-Si-Yb | 6 | # generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08394504
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_chemical_formula_structural ... | 0.062484 | null | null | 0.000683 | 5,905.395757 | 79.018181 |
[
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14,
14,
14,
14,
78,
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78,
78
] | [
1,
1,
1
] | alex<agm002188541> | YbSiPt | P2_1/c | Pt-Si-Yb | 12 | # generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82645532
_cell_length_b 5.87549670
_cell_length_c 7.18732113
_cell_angle_alpha 108.34958680
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 5,905.395757 | 79.764374 |
[
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48,
48,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003376042> | La3Mg3Cd8 | Immm | Cd-La-Mg | 14 | # generated using pymatgen
data_La3Mg3Cd8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01335160
_cell_length_b 9.15576147
_cell_length_c 9.15576147
_cell_angle_alpha 65.45948891
_cell_angle_beta 74.11060235
_cell_angle_gamma 74.11060235
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.039891 | null | null | 0.00013 | 1,798.054483 | 41.51857 |
[
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2.32596804776216,
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2.095141331546581,
4.254883818453418,... | [
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14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002188542> | YbSiPt | P2_13 | Pt-Si-Yb | 12 | # generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35002515
_cell_length_b 6.35002515
_cell_length_c 6.35002515
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016117 | null | null | 0 | 5,905.395757 | 71.455132 |
[
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] | [
70,
70,
14,
14,
78,
78
] | [
1,
1,
1
] | alex<agm002242767> | YbSiPt | I4_1md | Pt-Si-Yb | 6 | # generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28359418
_cell_length_b 4.28359418
_cell_length_c 7.43214172
_cell_angle_alpha 106.74904664
_cell_angle_beta 106.74904664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024835 | null | null | -0 | 5,905.395757 | 76.088043 |
[
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1.935451326863... | [
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] | [
70,
14,
14,
14,
78
] | [
1,
1,
1
] | alex<agm002316519> | YbSi3Pt | I4mm | Pt-Si-Yb | 5 | # generated using pymatgen
data_YbSi3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23008029
_cell_length_b 4.23008029
_cell_length_c 5.76395246
_cell_angle_alpha 111.52718735
_cell_angle_beta 111.52718735
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000068 | 5,296.304549 | 82.642227 |
[
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2.20542643383... | [
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] | [
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70,
14,
14,
14,
14,
14,
14,
78,
78
] | [
1,
1,
1
] | alex<agm002241080> | YbSi3Pt | Cmmm | Pt-Si-Yb | 10 | # generated using pymatgen
data_YbSi3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05679718
_cell_length_b 4.14864447
_cell_length_c 11.15130832
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.48032157
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.079735 | null | null | -0 | 5,296.304549 | 85.767487 |
[
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14,
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78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002242760> | Yb2SiPt2 | C2/c | Pt-Si-Yb | 10 | # generated using pymatgen
data_Yb2SiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55495883
_cell_length_b 5.55495883
_cell_length_c 7.69040080
_cell_angle_alpha 79.46711147
_cell_angle_beta 79.46711147
_cell_angle_gamma 60.67293904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000001 | 6,085.644944 | 91.739822 |
[
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14,
14,
14,
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14,
14,
78,
78
] | [
1,
1,
1
] | alex<agm002319646> | Yb2Si3Pt | Fmmm | Pt-Si-Yb | 12 | # generated using pymatgen
data_Yb2Si3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88420987
_cell_length_b 5.88420987
_cell_length_c 8.17881110
_cell_angle_alpha 110.48944723
_cell_angle_beta 110.48944723
_cell_angle_gamma 91.54326058
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0 | 4,688.635726 | 65.831978 |
[
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2.... | [
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78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002241313> | Yb3(SiPt)4 | I-43m | Pt-Si-Yb | 11 | # generated using pymatgen
data_Yb3(SiPt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55290386
_cell_length_b 6.55290386
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_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.078444 | null | null | 0.000001 | 6,249.245005 | 99.491295 |
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1,
1,
1
] | alex<agm002319445> | Yb3(SiPt)4 | Immm | Pt-Si-Yb | 11 | # generated using pymatgen
data_Yb3(SiPt)4
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_cell_length_a 4.15322080
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26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15
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1,
1,
1
] | mp-510133 | Sc(Fe2P)2 | P4_2/mnm | Fe-P-Sc | 14 | # generated using pymatgen
data_Sc(Fe2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59562661
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26,
26,
26,
26,
15,
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15,
15
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1,
1,
1
] | alex<agm002178987> | ScFeP | Pnma | Fe-P-Sc | 12 | # generated using pymatgen
data_ScFeP
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_cell_length_a 3.81900547
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48,
48,
48,
48,
48
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1,
1,
1
] | alex<agm003641638> | La4MgCd5 | P4/mmm | Cd-La-Mg | 10 | # generated using pymatgen
data_La4MgCd5
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_cell_length_a 3.85019217
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21,
26,
26,
26,
15,
15,
15
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1,
1,
1
] | alex<agm002178986> | ScFeP | P-62m | Fe-P-Sc | 9 | # generated using pymatgen
data_ScFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58356969
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_chemical_formula_structural ... | 0.014769 | null | null | 0.000093 | 3,327.276607 | 161.905075 |
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26,
26,
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15
] | [
1,
1,
1
] | alex<agm002177960> | Sc(FeP)2 | I4/mmm | Fe-P-Sc | 5 | # generated using pymatgen
data_Sc(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75559156
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28,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-550959 | KNiIO6 | P312 | I-K-Ni-O | 9 | # generated using pymatgen
data_KNiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02106848
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28,
53,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004934720> | K2NiIO6 | P-3m1 | I-K-Ni-O | 10 | # generated using pymatgen
data_K2NiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23708638
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05738 | null | null | 0.006052 | 3,635.987973 | 35.724026 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-505551 | InPH2O5 | P-1 | H-In-O-P | 18 | # generated using pymatgen
data_InPH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53070841
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000047 | 3.3244 | null | null | 1,893.808542 | 50.590034 |
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69,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-546082 | TmBi2ClO4 | P4/mmm | Bi-Cl-O-Tm | 8 | # generated using pymatgen
data_TmBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87136900
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_symmetry_Int_Tables_number 1
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] | [
1,
1,
1
] | alex<agm005064851> | SrCuOsO5 | C2/c | Cu-O-Os-Sr | 16 | # generated using pymatgen
data_SrCuOsO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79085418
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66,
83,
83,
53,
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8,
8,
8
] | [
1,
1,
1
] | mp-546266 | DyBi2IO4 | P4/mmm | Bi-Dy-I-O | 8 | # generated using pymatgen
data_DyBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94574400
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.3668 | null | -0.000007 | 4,735.326521 | 57.500195 |
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83,
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8,
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] | [
1,
1,
1
] | alex<agm005082335> | BaBiIO6 | P312 | Ba-Bi-I-O | 9 | # generated using pymatgen
data_BaBiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53985711
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_symmetry_Int_Tables_number 1
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] | [
1,
1,
1
] | alex<agm004562956> | Ba4Bi2IO2 | C2/m | Ba-Bi-I-O | 9 | # generated using pymatgen
data_Ba4Bi2IO2
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_cell_length_a 4.52886726
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] | [
1,
1,
1
] | alex<agm003641637> | La5Mg4Cd | P4/mmm | Cd-La-Mg | 10 | # generated using pymatgen
data_La5Mg4Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96442853
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] | [
1,
1,
1
] | alex<agm004904680> | LaBi2IO8 | Cmmm | Bi-I-La-O | 12 | # generated using pymatgen
data_LaBi2IO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26843967
_cell_length_b 5.26932217
_cell_length_c 7.02331559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031546 | null | null | 0.000028 | 4,448.955832 | 67.365601 |
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1,
1,
1
] | alex<agm004904695> | Tb2BiIO8 | Cmmm | Bi-I-O-Tb | 12 | # generated using pymatgen
data_Tb2BiIO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07474777
_cell_length_b 5.07729031
_cell_length_c 6.98708935
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.52977746
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016495 | null | null | 0 | 3,725.526406 | 91.122467 |
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57,
57,
29,
29,
52,
52,
8,
8
] | [
1,
1,
1
] | mp-546790 | LaCuTeO | P4/nmm | Cu-La-O-Te | 8 | # generated using pymatgen
data_LaCuTeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18282500
_cell_length_b 4.18282500
_cell_length_c 9.38487000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06298 | 1.1839 | 67.052676 | -0 | 3,349.697277 | 64.295517 |
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4.32460747615... | [
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1,
1,
1
] | alex<agm004899975> | YBi2IO8 | Cmmm | Bi-I-O-Y | 12 | # generated using pymatgen
data_YBi2IO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24247016
_cell_length_b 5.24247016
_cell_length_c 6.80428728
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00097728
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033091 | null | null | 0.000114 | 4,479.141407 | 70.803017 |
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4.... | [
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8,
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] | [
1,
1,
1
] | alex<agm004899976> | Y2BiIO8 | Cmmm | Bi-I-O-Y | 12 | # generated using pymatgen
data_Y2BiIO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06561807
_cell_length_b 5.06561807
_cell_length_c 6.97591301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.58339797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013703 | null | null | -0 | 3,723.488422 | 95.570145 |
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1.9936884... | [
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] | [
1,
1,
1
] | mp-554493 | BiAsPbO5 | C2/m | As-Bi-O-Pb | 16 | # generated using pymatgen
data_BiAsPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62470200
_cell_length_b 7.24256962
_cell_length_c 7.26666524
_cell_angle_alpha 110.01402945
_cell_angle_beta 112.76925490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.011076 | 2.2678 | null | -0.000003 | 3,443.408761 | 43.855545 |
[
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1.383077553414368e-18,
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3.7380652460879724,
6.80270346966949... | [
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56,
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26,
26,
16,
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8,
9,
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] | [
1,
1,
1
] | mp-551403 | Ba2Fe2S2OF2 | I4/mmm | Ba-F-Fe-O-S | 18 | # generated using pymatgen
data_Ba2Fe2S2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19013585
_cell_length_b 4.19013585
_cell_length_c 10.15512490
_cell_angle_alpha 101.90598898
_cell_angle_beta 101.90598898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.026471 | 1.8181 | null | null | 1,818.135339 | 62.543457 |
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10.560784992136636,
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8.1333758294569... | [
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53,
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-569059 | HfI4 | C2/c | Hf-I | 20 | # generated using pymatgen
data_HfI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86481356
_cell_length_b 8.86481356
_cell_length_c 13.29377255
_cell_angle_alpha 72.51883968
_cell_angle_beta 72.51883968
_cell_angle_gamma 89.61552413
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0 | 2.3487 | null | 0 | 4,227.673094 | 4.160557 |
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] | [
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] | [
72,
53,
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53,
53
] | [
1,
1,
1
] | alex<agm003298210> | HfI4 | I-42m | Hf-I | 5 | # generated using pymatgen
data_HfI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84702695
_cell_length_b 6.84702695
_cell_length_c 8.06442557
_cell_angle_alpha 115.12031248
_cell_angle_beta 115.12031248
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031456 | null | null | -0 | 4,227.673094 | 3.960025 |
[
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1.436590762836757... | [
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] | [
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002216888> | HfI4 | P2/c | Hf-I | 10 | # generated using pymatgen
data_HfI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19141237
_cell_length_b 7.82171887
_cell_length_c 9.09322024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.28865759
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.000004 | null | null | -0.000167 | 4,227.673094 | 4.217211 |
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0.9974018587... | [
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48,
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48,
48,
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48
] | [
1,
1,
1
] | alex<agm003386005> | La(MgCd5)2 | Fmmm | Cd-La-Mg | 13 | # generated using pymatgen
data_La(MgCd5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20660952
_cell_length_b 7.62694355
_cell_length_c 7.69226471
_cell_angle_alpha 80.55206959
_cell_angle_beta 66.20710247
_cell_angle_gamma 65.99056479
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.022497 | null | null | 0.000001 | 1,460.977238 | 42.017551 |
[
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0.5806425460694531,
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7.233082050215,... | [
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53,
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53,
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53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002154599> | HfI4 | C2/c | Hf-I | 10 | # generated using pymatgen
data_HfI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19274304
_cell_length_b 8.74406455
_cell_length_c 8.74406455
_cell_angle_alpha 63.10295761
_cell_angle_beta 89.11964376
_cell_angle_gamma 89.11964376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | 0.000381 | null | null | 0.000007 | 4,227.673094 | 4.33116 |
[
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2.7180484503279256,... | [
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003286004> | Ta2I13 | P-1 | I-Ta | 15 | # generated using pymatgen
data_Ta2I13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38545955
_cell_length_b 10.46708130
_cell_length_c 11.64654121
_cell_angle_alpha 107.11915742
_cell_angle_beta 105.13355632
_cell_angle_gamma 106.11463291
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.001305 | 4,800 | 3.383256 |
[
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2.6057052196... | [
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53,
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53,
53
] | [
1,
1,
1
] | alex<agm002154606> | TaI5 | P-1 | I-Ta | 12 | # generated using pymatgen
data_TaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64245803
_cell_length_b 8.14805839
_cell_length_c 10.88402071
_cell_angle_alpha 109.71255374
_cell_angle_beta 90.97421667
_cell_angle_gamma 116.06933843
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001271 | null | null | -0.000075 | 4,800 | 3.326623 |
[
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5.239820929... | [
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17,
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17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-568024 | ICl | P2_1/c | Cl-I | 16 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48548500
_cell_length_b 8.90511000
_cell_length_c 9.34424589
_cell_angle_alpha 94.27975994
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl... | 0.011268 | 1.4968 | null | 0 | 4,079.39934 | 1.95129 |
[
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1.98552204097263... | [
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17,
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17,
17,
17,
17
] | [
1,
1,
1
] | mp-567998 | ICl | P2_1/c | Cl-I | 16 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31543139
_cell_length_b 11.92031851
_cell_length_c 12.74705866
_cell_angle_alpha 112.06779928
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.8522 | null | null | 4,079.39934 | 2.686795 |
[
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2.1842316167080615,
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5.42278164065995,
4.085254599369522,
1.5002960130112026,
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0,
6.24005047
] | [
53,
53,
17,
17
] | [
1,
1,
1
] | alex<agm002055284> | ICl | P1 | Cl-I | 4 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29200040
_cell_length_b 5.98393045
_cell_length_c 6.24005047
_cell_angle_alpha 87.14008004
_cell_angle_beta 80.80596004
_cell_angle_gamma 81.46953999
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl... | 0.005692 | null | null | 0.000001 | 4,079.39934 | 2.412951 |
[
0.9632522933015052,
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4.2592081996101365,
5.053437826698494,
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10.508684304610137,
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1.9902679053898644,
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2.6002963249073634,
0,
1.5922222855662144e-16,
3.416393795092636,
4.175461495,
6.249476105000... | [
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53,
53,
53,
53,
53,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447530> | ICl | Pmmn | Cl-I | 12 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01669012
_cell_length_b 8.35092299
_cell_length_c 12.49895221
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IC... | 0.040726 | null | null | 0 | 4,079.39934 | 2.495612 |
[
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8.594962894609438,
8.166174073474638,
3.143773084467689,
1.9739604645209616,
7.156337368979708... | [
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] | [
53,
53,
53,
53,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447650> | ICl | I4/m | Cl-I | 8 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87294382
_cell_length_b 9.50625762
_cell_length_c 9.50625762
_cell_angle_alpha 86.23348991
_cell_angle_beta 75.14925733
_cell_angle_gamma 75.14925733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl... | 0.049025 | null | null | -0.000026 | 4,079.39934 | 2.490802 |
[
2.4286468999999995,
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2.4286468999999995,
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4.1639638220378945,
6.4976861758612126,
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11.196023130780304,
12.788804... | [
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17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447651> | ICl | P4/m | Cl-I | 16 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85729380
_cell_length_b 13.75985358
_cell_length_c 13.75985358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.051377 | null | null | 0.000006 | 4,079.39934 | 1.946803 |
[
3.393439554433147,
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] | [
53,
53,
17,
17
] | [
1,
1,
1
] | alex<agm002055277> | ICl | P1 | Cl-I | 4 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85683036
_cell_length_b 6.23333047
_cell_length_c 7.38070056
_cell_angle_alpha 94.28893996
_cell_angle_beta 105.67268001
_cell_angle_gamma 111.88667001
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.008188 | null | null | 0.000038 | 4,079.39934 | 2.732036 |
[
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1.983206955,
1.9533640164609711,
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] | [
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0,
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] | [
57,
57,
57,
12,
12,
48
] | [
1,
1,
1
] | alex<agm003436879> | La3Mg2Cd | P4/mmm | Cd-La-Mg | 6 | # generated using pymatgen
data_La3Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96641391
_cell_length_b 3.96641391
_cell_length_c 11.84798787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.031026 | null | null | 0.000219 | 2,531.011746 | 35.599854 |
[
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2.060425,
1.1491803918000003,
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2.0604249999999995,
5.548... | [
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] | [
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53,
53,
53,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447529> | ICl | Pnma | Cl-I | 16 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24170000
_cell_length_b 8.79789000
_cell_length_c 10.15190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IC... | 0.049482 | null | null | 0 | 4,079.39934 | 3.323106 |
[
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1.0206192181813283,
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] | [
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0,
0,
8.46267486
] | [
53,
53,
17,
17
] | [
1,
1,
1
] | alex<agm002143481> | ICl | Cmcm | Cl-I | 4 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84933697
_cell_length_b 4.84933697
_cell_length_c 8.46267486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.12959729
_symmetry_Int_Tables_number 1
_chemical_formula_structural IC... | 0.020855 | null | null | 0 | 4,079.39934 | 2.577374 |
[
4.766304524941729,
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4.778852446266073,
4.664357478577774,
1.958915092496406,
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] | [
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0,
0,
7.49975056
] | [
53,
53,
17,
17
] | [
1,
1,
1
] | alex<agm002055276> | ICl | P-1 | Cl-I | 4 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80080036
_cell_length_b 5.89509044
_cell_length_c 7.49975056
_cell_angle_alpha 70.40837998
_cell_angle_beta 78.71347003
_cell_angle_gamma 74.51494001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl... | 0.093468 | null | null | 0.000017 | 4,079.39934 | 2.116033 |
[
2.963044700974961,
2.471190050550784,
3.9806977387708575,
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1.2046453171673757,
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3.6055594048437185,
2.315011656762736,
2.1111915204613054,
0.06684919378691041,
0.31081515191848674
] | [
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5.439316011953654,
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0,
0,
7.26532054
] | [
53,
53,
17,
17
] | [
1,
1,
1
] | alex<agm002055279> | ICl | P2_1 | Cl-I | 4 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34849033
_cell_length_b 5.44847041
_cell_length_c 7.26532054
_cell_angle_alpha 93.30022998
_cell_angle_beta 89.60336003
_cell_angle_gamma 89.64515001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl... | 0.038023 | null | null | 0.000007 | 4,079.39934 | 1.654205 |
[
4.7068311141966825,
2.5793267213309616,
2.4489244874716856,
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1.0497462004300202,
4.528437995761168,
4.310284392734998,
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2.029152120705641
] | [
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0,
0,
6.28454047
] | [
53,
53,
17,
17
] | [
1,
1,
1
] | alex<agm002055281> | ICl | P1 | Cl-I | 4 | # generated using pymatgen
data_ICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10831046
_cell_length_b 6.23277047
_cell_length_c 6.28454047
_cell_angle_alpha 63.44201997
_cell_angle_beta 84.37654002
_cell_angle_gamma 63.35270004
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl... | 0.005066 | null | null | 0.000001 | 4,079.39934 | 1.781064 |
[
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4.947565709731034,
6.885699325621178,
1.447... | [
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0,
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] | [
53,
53,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003298555> | ICl4 | P2/c | Cl-I | 10 | # generated using pymatgen
data_ICl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20606880
_cell_length_b 7.65858223
_cell_length_c 7.70438328
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.35973051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0 | null | null | -0 | 3,058.463279 | 2.053332 |
[
3.6746829115378086,
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1.8735275978236368,
0.8526117624872012,
5.3461081171360965,
4.67505147978... | [
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0,
9.81664585
] | [
53,
53,
53,
53,
53,
53,
17,
17
] | [
1,
1,
1
] | alex<agm002262282> | I3Cl | P-1 | Cl-I | 8 | # generated using pymatgen
data_I3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42474843
_cell_length_b 6.77900616
_cell_length_c 9.81664585
_cell_angle_alpha 99.28242054
_cell_angle_beta 97.66519306
_cell_angle_gamma 95.15712882
_symmetry_Int_Tables_number 1
_chemical_formula_structural I3... | 0.013389 | null | null | -0.000035 | 4,518.874716 | 2.402375 |
[
0,
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0,
2.11269,
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2.11269,
2.11269,
2.11269,
2.5872990460906216e-16
] | [
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4.22538,
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0,
0,
4.22538
] | [
19,
23,
9,
9,
9
] | [
1,
1,
1
] | mp-557257 | KVF3 | Pm-3m | F-K-V | 5 | # generated using pymatgen
data_KVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22538000
_cell_length_b 4.22538000
_cell_length_c 4.22538000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV... | 0.000894 | 2.0759 | 67.824359 | 0.039762 | 3,673.966329 | 63.500378 |
[
6.238494713590465,
4.16728439092266,
7.146105873397115,
1.0050075436654036,
0.6713401937093142,
4.6024914389489835,
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3.203296101831748,
3.4489548358921955,
2.448114200498411,
1.635328482800228,
8.2996424764539,
4.730017376145921,
4.565543112890695,
5.117677196723433,
... | [
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4.838624584631975,
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0,
6.67935944
] | [
19,
19,
23,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062499> | KVF3 | R-3 | F-K-V | 10 | # generated using pymatgen
data_KVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81887118
_cell_length_b 5.81887118
_cell_length_c 6.67935944
_cell_angle_alpha 64.17741092
_cell_angle_beta 64.17741092
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV... | 0.05503 | null | null | 0.035442 | 3,673.966329 | 44.507366 |
[
1.3282162015889802,
4.678646176868523,
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4.240808019195485,
6.250091080583243,
5.309161185159204,
4.559064105189743,
7.191693929218065,
1.2963880657558... | [
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] | [
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23,
23,
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23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062502> | KVF3 | C2/c | F-K-V | 20 | # generated using pymatgen
data_KVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70662870
_cell_length_b 7.81784049
_cell_length_c 7.81784049
_cell_angle_alpha 85.91824629
_cell_angle_beta 87.58288612
_cell_angle_gamma 87.58288612
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV... | 0.082901 | null | null | 0.03461 | 3,673.966329 | 43.590839 |
[
0.009204796941472068,
4.952718167968159,
7.240613884793146,
0.006477556583303455,
1.857119610926644,
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5.1382467727328445,
0.85221198774747,
0.00364310708968931,
1.1087747249771625,
7.760976133991557,
2.8091335000325173,
1.2943033297418476,
1.3725742369... | [
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6.247021497710007,
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0,
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9.27280021
] | [
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57,
57,
57,
57,
57,
12,
12,
48,
48
] | [
1,
1,
1
] | alex<agm003727790> | La3MgCd | C2/m | Cd-La-Mg | 10 | # generated using pymatgen
data_La3MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60647623
_cell_length_b 6.87106825
_cell_length_c 9.27280021
_cell_angle_alpha 95.36498739
_cell_angle_beta 90.17544720
_cell_angle_gamma 113.92167128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085906 | null | null | 0.000704 | 2,620.207355 | 29.439665 |
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1,
1,
1
] | alex<agm003062484> | KVF3 | P2_1/m | F-K-V | 10 | # generated using pymatgen
data_KVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38527609
_cell_length_b 6.84525254
_cell_length_c 7.09394738
_cell_angle_alpha 98.32042244
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV... | 0.083054 | null | null | 0.036955 | 3,673.966329 | 41.918018 |
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1,
1,
1
] | alex<agm003062506> | KVF3 | R-3c | F-K-V | 10 | # generated using pymatgen
data_KVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94457809
_cell_length_b 5.94457809
_cell_length_c 5.94457809
_cell_angle_alpha 60.37321647
_cell_angle_beta 60.37321647
_cell_angle_gamma 60.37321647
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV... | 0 | null | null | 0.040051 | 3,673.966329 | 61.781258 |
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1,
1,
1
] | alex<agm003062486> | KVF3 | P2_1/m | F-K-V | 10 | # generated using pymatgen
data_KVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36052966
_cell_length_b 6.39989679
_cell_length_c 8.05093954
_cell_angle_alpha 106.20173231
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.084705 | null | null | 0.036062 | 3,673.966329 | 38.294243 |
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1,
1,
1
] | alex<agm003062510> | KVF3 | Fd-3m | F-K-V | 20 | # generated using pymatgen
data_KVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78006088
_cell_length_b 7.78006088
_cell_length_c 7.78006088
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV... | 0.080484 | null | null | 0.036072 | 3,673.966329 | 47.764595 |
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23,
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] | [
1,
1,
1
] | alex<agm002269890> | K3VF6 | C2/m | F-K-V | 10 | # generated using pymatgen
data_K3VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78729626
_cell_length_b 5.97837302
_cell_length_c 6.64528077
_cell_angle_alpha 112.72808150
_cell_angle_beta 111.70858332
_cell_angle_gamma 98.38029095
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048972 | null | null | 0.010778 | 4,211.895993 | 29.747072 |
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] | [
1,
1,
1
] | alex<agm002211074> | K3VF6 | P-1 | F-K-V | 10 | # generated using pymatgen
data_K3VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16814113
_cell_length_b 6.24635530
_cell_length_c 6.30517463
_cell_angle_alpha 89.97646311
_cell_angle_beta 61.10271673
_cell_angle_gamma 60.62348587
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0 | null | null | 0.01135 | 4,211.895993 | 22.592588 |
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4.859050196677148e-... | [
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] | [
1,
1,
1
] | alex<agm001084588> | K2VF4 | I4/mmm | F-K-V | 7 | # generated using pymatgen
data_K2VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20994642
_cell_length_b 4.20994642
_cell_length_c 7.33829607
_cell_angle_alpha 106.66932506
_cell_angle_beta 106.66932506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.025218 | 4,144.688442 | 41.172985 |
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4.66394300... | [
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23,
9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210883> | K3VF7 | Cm | F-K-V | 11 | # generated using pymatgen
data_K3VF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00532467
_cell_length_b 6.00532467
_cell_length_c 6.29388828
_cell_angle_alpha 111.83247729
_cell_angle_beta 111.83247729
_cell_angle_gamma 93.49565211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069019 | null | null | 0.005254 | 4,040.855556 | 27.96438 |
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9,
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9,
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9,
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] | [
1,
1,
1
] | alex<agm002149118> | KV2F7 | Cmmm | F-K-V | 10 | # generated using pymatgen
data_KV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02575924
_cell_length_b 6.11457182
_cell_length_c 6.11457182
_cell_angle_alpha 117.17648960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039518 | null | null | 0.02987 | 3,020.012498 | 75.179649 |
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73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-561942 | Cs3TaO8 | I-42m | Cs-O-Ta | 12 | # generated using pymatgen
data_Cs3TaO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81624762
_cell_length_b 6.81624762
_cell_length_c 6.81624762
_cell_angle_alpha 102.94488772
_cell_angle_beta 112.82968444
_cell_angle_gamma 112.82968444
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.021012 | 2.8311 | null | -0.000004 | 4,698.369569 | 29.108744 |
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] | [
1,
1,
1
] | alex<agm003689290> | La12MgCd6 | R-3 | Cd-La-Mg | 19 | # generated using pymatgen
data_La12MgCd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41363139
_cell_length_b 8.41363139
_cell_length_c 8.41363139
_cell_angle_alpha 88.10339266
_cell_angle_beta 88.10339266
_cell_angle_gamma 88.10339266
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.08431 | null | null | 0.003289 | 2,560.08961 | 37.274277 |
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] | [
1,
1,
1
] | alex<agm003497172> | CsTa2O6 | Fd-3m | Cs-O-Ta | 18 | # generated using pymatgen
data_CsTa2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52118152
_cell_length_b 7.52118152
_cell_length_c 7.52118152
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029162 | null | null | 0.006724 | 4,371.260999 | 84.467339 |
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73,
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] | [
1,
1,
1
] | alex<agm003659029> | Cs4TaO5 | I4 | Cs-O-Ta | 10 | # generated using pymatgen
data_Cs4TaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29132053
_cell_length_b 7.09198403
_cell_length_c 7.09198403
_cell_angle_alpha 78.65373247
_cell_angle_beta 63.66929767
_cell_angle_gamma 63.66929767
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06935 | null | null | 0.003934 | 5,170.89506 | 18.663628 |
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35,
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] | [
1,
1,
1
] | alex<agm003523037> | Tl(SnBr4)2 | C2/m | Br-Sn-Tl | 11 | # generated using pymatgen
data_Tl(SnBr4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23583873
_cell_length_b 8.39204124
_cell_length_c 8.39204124
_cell_angle_alpha 64.25901584
_cell_angle_beta 75.48106788
_cell_angle_gamma 75.48106788
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.07145 | null | null | -0.000001 | 5,660.374134 | 3.804543 |
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35,
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35,
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] | [
1,
1,
1
] | alex<agm003350213> | Tl3Sn2Br7 | I4/mmm | Br-Sn-Tl | 12 | # generated using pymatgen
data_Tl3Sn2Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87811934
_cell_length_b 5.87811934
_cell_length_c 14.56671890
_cell_angle_alpha 101.64021305
_cell_angle_beta 101.64021305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.051886 | null | null | 0.000118 | 5,833.549756 | 7.589533 |
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0,
0,
5.8466203
] | [
81,
50,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002425082> | TlSnBr3 | Pm-3m | Br-Sn-Tl | 5 | # generated using pymatgen
data_TlSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84662030
_cell_length_b 5.84662030
_cell_length_c 5.84662030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079438 | null | null | 0 | 5,636.834355 | 6.406732 |
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50,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139090> | TlSnBr3 | P1 | Br-Sn-Tl | 5 | # generated using pymatgen
data_TlSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94037962
_cell_length_b 5.97679699
_cell_length_c 6.00825329
_cell_angle_alpha 84.84373647
_cell_angle_beta 86.87659008
_cell_angle_gamma 88.23932821
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029387 | null | null | 0 | 5,636.834355 | 10.778219 |
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50,
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35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201529> | TlSnBr3 | Cmcm | Br-Sn-Tl | 10 | # generated using pymatgen
data_TlSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39442332
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_cell_length_c 11.20837660
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0 | 5,636.834355 | 12.080769 |
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35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003705105> | TlSnBr3 | Pnma | Br-Sn-Tl | 20 | # generated using pymatgen
data_TlSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47856702
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.00273 | null | null | 0 | 5,636.834355 | 10.541364 |
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35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003485076> | Tl(SnBr3)2 | C2/m | Br-Sn-Tl | 9 | # generated using pymatgen
data_Tl(SnBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51194465
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_cell_length_c 10.02694826
_cell_angle_alpha 73.62656333
_cell_angle_beta 74.04653481
_cell_angle_gamma 68.57585568
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_chemical_formula_structur... | 0.041468 | null | null | -0 | 5,445.332601 | 11.359045 |
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35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003571187> | Tl3SnBr6 | P2_1/c | Br-Sn-Tl | 20 | # generated using pymatgen
data_Tl3SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75067703
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.023354 | null | null | 0.000086 | 6,178.102384 | 9.702635 |
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] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1094927 | Mg2Cd | Amm2 | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20359200
_cell_length_b 5.04828800
_cell_length_c 8.37410992
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.02746685
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024793 | 0 | null | 0.000002 | 1,058.491128 | 40.150558 |
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12,
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48,
48
] | [
1,
1,
1
] | alex<agm003493560> | La6Mg2Cd | P4_2/mnm | Cd-La-Mg | 18 | # generated using pymatgen
data_La6Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32836942
_cell_length_b 10.56673724
_cell_length_c 10.56673724
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.083469 | null | null | -0.000011 | 2,769.44086 | 28.400244 |
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6.0305244117... | [
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50,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003353895> | Tl2Sn3Br8 | C2/m | Br-Sn-Tl | 13 | # generated using pymatgen
data_Tl2Sn3Br8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64114352
_cell_length_b 8.86611582
_cell_length_c 9.30829136
_cell_angle_alpha 118.44065768
_cell_angle_beta 106.57236255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0 | 5,439.310687 | 9.483331 |
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5.673336208651143,
5.512800519259103,
1.5251253973644299,
9.... | [
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81,
81,
50,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139233> | Tl2SnBr6 | Fm-3m | Br-Sn-Tl | 9 | # generated using pymatgen
data_Tl2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61089340
_cell_length_b 7.61089340
_cell_length_c 7.61089340
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001286 | null | null | -0 | 6,112.762769 | 9.162305 |
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8,
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8,
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8,
8
] | [
1,
1,
1
] | mp-557146 | TiAs2O7 | C2/c | As-O-Ti | 20 | # generated using pymatgen
data_TiAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36042498
_cell_length_b 5.36042498
_cell_length_c 9.58269959
_cell_angle_alpha 99.12066415
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015957 | 2.5664 | null | -0.000081 | 2,363.39593 | 53.716892 |
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49,
49,
16,
16,
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16,
16,
16
] | [
1,
1,
1
] | alex<agm002182893> | Cd3(InS3)2 | P3m1 | Cd-In-S | 11 | # generated using pymatgen
data_Cd3(InS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19648195
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.070944 | null | null | 0.000022 | 1,435.695724 | 45.612762 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558285 | GaBiO3 | Pcca | Bi-Ga-O | 20 | # generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19457600
_cell_length_b 5.49398100
_cell_length_c 10.11700300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.8794 | null | -0.000003 | 4,316.952228 | 86.509979 |
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31,
31,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-755568 | GaBiO3 | R3c | Bi-Ga-O | 10 | # generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59129834
_cell_length_b 5.59129834
_cell_length_c 5.65721510
_cell_angle_alpha 60.38469588
_cell_angle_beta 60.38469588
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048944 | 3.0525 | null | null | 4,316.952228 | 131.0065 |
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003705057> | GaBiO3 | P2_1/c | Bi-Ga-O | 20 | # generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28227670
_cell_length_b 7.28022427
_cell_length_c 8.55274579
_cell_angle_alpha 114.86444241
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039043 | null | null | 0 | 4,316.952228 | 87.974541 |
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] | [
1,
1,
1
] | alex<agm003484923> | Ga(BiO3)2 | Pnnm | Bi-Ga-O | 18 | # generated using pymatgen
data_Ga(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25800114
_cell_length_b 5.51910079
_cell_length_c 9.07059193
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.03166 | null | null | -0.000001 | 4,605.66711 | 70.108681 |
[
0,
0,
0,
1.7713787237406096,
4.617155576139871,
4.615674889825042,
0.13831345351501065,
3.862313612537289,
1.1378214423252428,
1.7127526033445637,
0.8509427538537792,
3.5459286001031316,
3.58349576741263,
1.8406796927046152,
-0.041122274132155724,
5.216561037638231,
2.595521656307197... | [
6.571425464014802,
0,
-1.0392729921535564,
-1.2165509728615616,
6.457835268844486,
-1.0392729921535564,
0,
0,
6.6530986
] | [
31,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003687719> | Ga(BiO2)6 | R-3 | Bi-Ga-O | 19 | # generated using pymatgen
data_Ga(BiO2)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65309860
_cell_length_b 6.65309860
_cell_length_c 6.65309860
_cell_angle_alpha 98.98691328
_cell_angle_beta 98.98691328
_cell_angle_gamma 98.98691328
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.091946 | null | null | 0.00361 | 5,114.656708 | 71.416862 |
[
0.6253166370521983,
1.1371058433880594,
4.947543040114765,
-0.21368503667236513,
4.639712223961898,
0.2919769229188247,
1.945399458144333,
3.5376079261349136,
3.143796150457476,
-1.4618041181601926,
2.370072465943634,
1.997393337089746,
2.8213004629019087,
1.980672443251421,
1.9469744907... | [
5.53030620131907,
0,
-1.7545816513504382,
-2.9621042987391077,
4.670141840765119,
-1.7545816524777735,
0,
0,
5.801968930000001
] | [
31,
31,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002301256> | GaBiO4 | I4_1md | Bi-Ga-O | 12 | # generated using pymatgen
data_GaBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80196893
_cell_length_b 5.80196893
_cell_length_c 5.80196893
_cell_angle_alpha 107.60249621
_cell_angle_beta 107.60249621
_cell_angle_gamma 113.27702377
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.029941 | null | null | -0 | 4,138.753316 | 130.774429 |
[
2.00777739023524,
1.3193953315230798,
2.5977458189152736,
7.063139636485953e-10,
3.9615226898118396,
4.4622462273802235,
6.068771262749949e-10,
3.403809479168157,
0.7090529752390284,
0,
0,
0,
2.0077773903346765,
1.8771085421667622,
6.350939071056469,
2.022705026552841e-8,
0.837250737... | [
4.01555478,
0,
2.458818154063927e-16,
-2.0077773890584467,
5.280918021334919,
-0.5641833737045034,
0,
0,
7.62417542
] | [
57,
57,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | alex<agm003312415> | La2Mg3Ni2 | C2/m | La-Mg-Ni | 7 | # generated using pymatgen
data_La2Mg3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01555478
_cell_length_b 5.67781367
_cell_length_c 7.62417542
_cell_angle_alpha 95.70268077
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.70877151
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.08228 | null | null | 0.000004 | 2,293.788488 | 49.019138 |
[
1.6329064199999999,
2.3859161945013456,
2.3329133961014077,
0,
0,
0,
-9.288139920989679e-17,
1.5168683619565155,
1.4831713410077858,
1.6329064199999999,
3.7903610443027875,
0.8965601576892899,
1.63290642,
0.9814713446999035,
3.7692666345135257,
-1.9930906385309391e-16,
3.254964027046... | [
3.26581284,
0,
1.9997336205601637e-16,
-2.921904630629907e-16,
4.771832389002691,
-0.10720979779718509,
0,
0,
4.77303659
] | [
31,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002229163> | GaBiO4 | Cmmm | Bi-Ga-O | 6 | # generated using pymatgen
data_GaBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26581284
_cell_length_b 4.77303659
_cell_length_c 4.77303659
_cell_angle_alpha 91.28706023
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034025 | null | null | -0.000003 | 4,138.753316 | 137.517853 |
[
1.5197056896252263,
2.632207466398872,
-2.149188396904887,
-1.5197056896252268,
2.632207466398872,
2.1491883969048873,
3.039411379250453,
2.498047809874758e-16,
2.149188396190225,
1.9176214153736753,
3.321417720373042,
1.3559631059956538,
3.0394113792504527,
5.264414932797744,
-1.9187009... | [
6.078822758500906,
0,
-2.14918839761955,
-3.0394113792504536,
5.264414932797744,
-2.149188396190225,
0,
0,
6.44756519
] | [
39,
39,
39,
14,
14,
14,
14,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002319444> | Y3(SiOs)4 | I-43m | Os-Si-Y | 11 | # generated using pymatgen
data_Y3(SiOs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44756519
_cell_length_b 6.44756519
_cell_length_c 6.44756519
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.06965 | null | null | -0 | 6,780.980966 | 141.110001 |
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