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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
0,
0,
3.3181105,
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3.10756... | [
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0,
0,
6.636221
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55,
29,
29,
29,
16,
16
] | [
1,
1,
1
] | mp-7786 | CsCu3S2 | P-3m1 | Cs-Cu-S | 6 | # generated using pymatgen
data_CsCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38246251
_cell_length_b 5.38246251
_cell_length_c 6.63622100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.6846 | 15.239865 | 0 | 2,960.016235 | 13.568837 |
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29,
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29,
29,
16,
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1,
1,
1
] | alex<agm002183525> | CsCu3S2 | C2/m | Cs-Cu-S | 12 | # generated using pymatgen
data_CsCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94570307
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_chemical_formula_structural... | 0.095942 | null | null | -0 | 2,960.016235 | 44.684444 |
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... | [
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55,
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29,
29,
29,
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16,
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] | [
1,
1,
1
] | alex<agm002183629> | Cs(Cu3S2)2 | I4/mmm | Cs-Cu-S | 11 | # generated using pymatgen
data_Cs(Cu3S2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97748870
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_chemical_formula_structur... | 0.057912 | null | null | 0.000104 | 2,331.117812 | 58.316059 |
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3... | [
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16,
16,
16
] | [
1,
1,
1
] | alex<agm003684722> | Cs(Cu2S)6 | R-3m | Cs-Cu-S | 19 | # generated using pymatgen
data_Cs(Cu2S)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94834157
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1.6350625899793843... | [
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] | [
55,
55,
29,
29,
16,
16
] | [
1,
1,
1
] | alex<agm003278120> | CsCuS | Cmcm | Cs-Cu-S | 6 | # generated using pymatgen
data_CsCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17117678
_cell_length_b 5.41985469
_cell_length_c 7.96846067
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000026 | 4,047.04652 | 16.007092 |
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0,
0,
6.897046
] | [
55,
55,
29,
29,
16,
16
] | [
1,
1,
1
] | alex<agm002353099> | CsCuS | Cmcm | Cs-Cu-S | 6 | # generated using pymatgen
data_CsCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52566194
_cell_length_b 6.89704600
_cell_length_c 6.89704600
_cell_angle_alpha 119.10070267
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022844 | null | null | 0.000012 | 4,047.04652 | 18.969357 |
[
2.9228806519379953,
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7.7510664189570... | [
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29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003548625> | Cs(CuS)3 | R-3 | Cs-Cu-S | 14 | # generated using pymatgen
data_Cs(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60017815
_cell_length_b 6.60017815
_cell_length_c 9.13061301
_cell_angle_alpha 68.81187861
_cell_angle_beta 68.81187861
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053438 | null | null | 0.000251 | 2,810.285086 | 39.610832 |
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29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005401163> | Cs(CuS)3 | Pm-3n | Cs-Cu-S | 14 | # generated using pymatgen
data_Cs(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55596219
_cell_length_b 6.55596219
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003049 | null | null | -0.000113 | 2,810.285086 | 40.414658 |
[
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0,
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0,
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] | [
70,
70,
32,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002215030> | Yb2GePd3 | R-3m | Ge-Pd-Yb | 6 | # generated using pymatgen
data_Yb2GePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23353195
_cell_length_b 5.23353195
_cell_length_c 5.23353195
_cell_angle_alpha 64.65863687
_cell_angle_beta 64.65863687
_cell_angle_gamma 64.65863687
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000056 | 5,101.688393 | 87.911247 |
[
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7.8306675765153955,
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10.982415804842... | [
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55,
55,
55,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003421025> | Cs3CuS2 | Ibam | Cs-Cu-S | 12 | # generated using pymatgen
data_Cs3CuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83677672
_cell_length_b 9.22160783
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_cell_angle_alpha 62.03150248
_cell_angle_beta 64.85479312
_cell_angle_gamma 64.85479312
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077598 | null | null | -0 | 4,847.614344 | 17.875641 |
[
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4.275245817063... | [
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80,
80,
80,
16,
16,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-555194 | SiHg3(SF3)2 | P-3m1 | F-Hg-S-Si | 12 | # generated using pymatgen
data_SiHg3(SF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90985000
_cell_length_b 7.40494297
_cell_length_c 7.40494297
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.02433 | 2.7984 | null | 0.000004 | 2,634.59353 | 17.471506 |
[
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1.903561343594824,
2.477574023089... | [
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80,
80,
80,
16,
16,
9,
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9,
9,
9
] | [
1,
1,
1
] | alex<agm002271005> | SiHg3(SF3)2 | C2/m | F-Hg-S-Si | 12 | # generated using pymatgen
data_SiHg3(SF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90145597
_cell_length_b 6.95915148
_cell_length_c 7.58792570
_cell_angle_alpha 117.29470625
_cell_angle_beta 107.50725951
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | null | null | 0.000171 | 2,634.59353 | 14.619327 |
[
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... | [
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1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557752 | CsHSO4 | P2_1/m | Cs-H-O-S | 14 | # generated using pymatgen
data_CsHSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63210062
_cell_length_b 5.96225243
_cell_length_c 7.31069087
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.53293426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008534 | 5.5644 | null | null | 3,762.518414 | 15.247953 |
[
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4.178191595837084... | [
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28,
28,
28,
28,
28,
28,
28,
28,
28,
1,
1
] | [
1,
1,
1
] | mp-568788 | La2AlNi9H2 | P1 | Al-H-La-Ni | 14 | # generated using pymatgen
data_La2AlNi9H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03022943
_cell_length_b 5.05424275
_cell_length_c 8.11158421
_cell_angle_alpha 88.97292100
_cell_angle_beta 89.02220638
_cell_angle_gamma 61.36678051
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.057169 | 0 | null | 0.000001 | 2,017.394502 | 103.085739 |
[
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3.1008247504720483,
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1.740935958266064,
6.469632263415... | [
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] | [
57,
57,
13,
13,
28,
28,
28,
28,
1,
1
] | [
1,
1,
1
] | alex<agm005008986> | LaAlNi2H | Cmcm | Al-H-La-Ni | 10 | # generated using pymatgen
data_LaAlNi2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95197793
_cell_length_b 5.74387021
_cell_length_c 6.86435462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.12180098
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.077779 | null | null | -0.000002 | 2,236.947703 | 86.627785 |
[
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3.0224701603... | [
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1,
1,
1
] | alex<agm004706206> | Cs4Ag3AuCl12 | Im-3m | Ag-Au-Cl-Cs | 20 | # generated using pymatgen
data_Cs4Ag3AuCl12
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1,
1,
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] | alex<agm005099132> | CsAgAuCl6 | P1 | Ag-Au-Cl-Cs | 9 | # generated using pymatgen
data_CsAgAuCl6
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1,
1,
1
] | alex<agm004678721> | Cs3Ag2AuCl9 | P-3m1 | Ag-Au-Cl-Cs | 15 | # generated using pymatgen
data_Cs3Ag2AuCl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39078621
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1,
1,
1
] | alex<agm004678722> | Cs3AgAu2Cl9 | P-3m1 | Ag-Au-Cl-Cs | 15 | # generated using pymatgen
data_Cs3AgAu2Cl9
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1,
1,
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] | alex<agm002277165> | YbGe2Pd3 | P6/mmm | Ge-Pd-Yb | 6 | # generated using pymatgen
data_YbGe2Pd3
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1,
1,
1
] | alex<agm004617640> | Cs6AgAu2Cl3 | C2/m | Ag-Au-Cl-Cs | 12 | # generated using pymatgen
data_Cs6AgAu2Cl3
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1,
1,
1
] | mp-556878 | BiPPbO5 | P-1 | Bi-O-P-Pb | 16 | # generated using pymatgen
data_BiPPbO5
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_cell_length_a 5.98420514
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1,
1,
1
] | alex<agm004879979> | BiP2PbO8 | R-3 | Bi-O-P-Pb | 12 | # generated using pymatgen
data_BiP2PbO8
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1,
1,
1
] | alex<agm005072472> | CsKRhF6 | P312 | Cs-F-K-Rh | 9 | # generated using pymatgen
data_CsKRhF6
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1,
1,
1
] | alex<agm004498226> | Cs2KRh3F12 | R-3m | Cs-F-K-Rh | 18 | # generated using pymatgen
data_Cs2KRh3F12
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] | [
1,
1,
1
] | mp-560959 | KTl2MoF6 | Fm-3m | F-K-Mo-Tl | 10 | # generated using pymatgen
data_KTl2MoF6
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] | alex<agm004938125> | KTl2MoF6 | P2_1/c | F-K-Mo-Tl | 20 | # generated using pymatgen
data_KTl2MoF6
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1,
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] | alex<agm004911522> | KTl2MoF8 | P2/m | F-K-Mo-Tl | 12 | # generated using pymatgen
data_KTl2MoF8
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] | alex<agm004938126> | K2TlMoF6 | P2_1/c | F-K-Mo-Tl | 20 | # generated using pymatgen
data_K2TlMoF6
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] | [
1,
1,
1
] | mp-557122 | RbAu(SeO4)2 | C2/m | Au-O-Rb-Se | 12 | # generated using pymatgen
data_RbAu(SeO4)2
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7.071772149999999
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70,
70,
70,
32,
32,
32,
32,
32,
46
] | [
1,
1,
1
] | alex<agm002373994> | Yb3Ge5Pd | P-62m | Ge-Pd-Yb | 9 | # generated using pymatgen
data_Yb3Ge5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27776334
_cell_length_b 7.07177215
_cell_length_c 7.07177215
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.055209 | null | null | -0.000048 | 3,186.593038 | 56.031521 |
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79,
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34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004873982> | RbAu(SeO4)2 | R-3 | Au-O-Rb-Se | 12 | # generated using pymatgen
data_RbAu(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13841658
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_symmetry_Int_Tables_number 1
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37,
79,
34,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005093260> | RbAuSeO6 | P312 | Au-O-Rb-Se | 9 | # generated using pymatgen
data_RbAuSeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15514236
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_cell_length_c 6.46131093
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.058519 | null | null | 0 | 1,984.726476 | 53.348366 |
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37,
37,
37,
37,
37,
37,
37,
79,
79,
34,
8
] | [
1,
1,
1
] | alex<agm004900550> | Rb8Au2SeO | P2/m | Au-O-Rb-Se | 12 | # generated using pymatgen
data_Rb8Au2SeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89653960
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_chemical_formula_structural... | 0.090698 | null | null | 0.000004 | 3,969.190314 | 8.19618 |
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37,
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37,
37,
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34,
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] | [
1,
1,
1
] | alex<agm005148365> | Rb5AuSeO2 | P4/mmm | Au-O-Rb-Se | 9 | # generated using pymatgen
data_Rb5AuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67705164
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_chemical_formula_structural... | 0.034147 | null | null | 0 | 3,980.913658 | 13.831548 |
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67,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | mp-567969 | HoB2Rh2C | I4/mmm | B-C-Ho-Rh | 6 | # generated using pymatgen
data_HoB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79686865
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027163 | 0 | null | null | 5,457.87126 | 172.051392 |
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67,
67,
5,
5,
45,
45,
6,
6
] | [
1,
1,
1
] | alex<agm002200303> | HoBRhC | P4/nmm | B-C-Ho-Rh | 8 | # generated using pymatgen
data_HoBRhC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70208826
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080921 | null | null | -0.000005 | 4,686.461723 | 164.838593 |
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12,
12,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-560157 | LiMgVO4 | Cmcm | Li-Mg-O-V | 14 | # generated using pymatgen
data_LiMgVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21028392
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_cell_angle_gamma 113.49501365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004155 | 3.4826 | null | -0.000001 | 1,686.24983 | 108.637199 |
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3.66124667481... | [
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12,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005059605> | LiMgVO4 | Imma | Li-Mg-O-V | 14 | # generated using pymatgen
data_LiMgVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83965457
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_cell_angle_alpha 61.66880212
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027339 | null | null | -0.000001 | 1,686.24983 | 124.115234 |
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3,
12,
12,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004812009> | LiMg2VO4 | P2/m | Li-Mg-O-V | 8 | # generated using pymatgen
data_LiMg2VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03003612
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.05692 | null | null | 0.026434 | 1,517.138532 | 141.314743 |
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3.0206... | [
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20,
20,
20,
14,
14,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-567219 | Li4Ca3(SiN3)2 | C2/m | Ca-Li-N-Si | 15 | # generated using pymatgen
data_Li4Ca3(SiN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67834551
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_cell_angle_alpha 89.75179575
_cell_angle_beta 89.75179575
_cell_angle_gamma 118.43498283
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0 | 2.1849 | null | null | 1,371.055816 | 87.952599 |
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70,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002277924> | Yb2GePd2 | C2/c | Ge-Pd-Yb | 10 | # generated using pymatgen
data_Yb2GePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55918245
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_cell_angle_alpha 101.63837120
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.87877729
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.01282 | null | null | -0 | 4,613.313066 | 66.185043 |
[
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56,
68,
68,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-559025 | BaErAgS3 | C2/m | Ag-Ba-Er-S | 12 | # generated using pymatgen
data_BaErAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05283835
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.010663 | 0.9828 | null | null | 2,126.348533 | 57.705166 |
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-555152 | RbMoPClO5 | P4/nmm | Cl-Mo-O-P-Rb | 18 | # generated using pymatgen
data_RbMoPClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57377400
_cell_length_b 6.57377400
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.050189 | 2.0175 | null | null | 3,881.362058 | 42.359375 |
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20,
20,
22,
22,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm002861702> | CaTiN2 | I-42d | Ca-N-Ti | 8 | # generated using pymatgen
data_CaTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36737477
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_cell_length_c 5.56261297
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066313 | null | null | -0 | 1,299.697995 | 95.75161 |
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] | [
20,
22,
7,
7
] | [
1,
1,
1
] | alex<agm002290556> | CaTiN2 | R-3m | Ca-N-Ti | 4 | # generated using pymatgen
data_CaTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14161340
_cell_length_b 3.14161340
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045172 | null | null | 0.000014 | 1,299.697995 | 164.64389 |
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1.90165151,
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20,
20,
22,
22,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm002163035> | CaTiN2 | P4/nmm | Ca-N-Ti | 8 | # generated using pymatgen
data_CaTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80330302
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_chemical_formula_structural ... | 0 | null | null | -0.000023 | 1,299.697995 | 117.539223 |
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0,
0,
3.774044
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26,
26,
26,
28,
7
] | [
1,
1,
1
] | mp-567703 | Fe3NiN | Pm-3m | Fe-N-Ni | 5 | # generated using pymatgen
data_Fe3NiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77404400
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026411 | 0 | 190.955692 | 0.149068 | 1,371.957928 | 201.093536 |
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26,
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26,
26,
26,
26,
28,
28,
7,
7
] | [
1,
1,
1
] | alex<agm002224053> | Fe3NiN | Cmcm | Fe-N-Ni | 10 | # generated using pymatgen
data_Fe3NiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.69736124
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067486 | null | null | 0.141102 | 1,371.957928 | 211.730759 |
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26,
26,
28,
28,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm002858702> | FeNiN2 | I-42d | Fe-N-Ni | 8 | # generated using pymatgen
data_FeNiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31195603
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_cell_length_c 5.21263106
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_chemical_formula_structural ... | 0.091654 | null | null | 0.000583 | 1,264.310938 | 202.031433 |
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56,
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9,
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9,
9
] | [
1,
1,
1
] | alex<agm002148631> | BaMnF6 | R-3m | Ba-F-Mn | 8 | # generated using pymatgen
data_BaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93003809
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_chemical_formula_structural ... | 0 | null | null | 0.025974 | 1,912.541255 | 42.418716 |
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56,
25,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002269963> | BaMnF6 | Fm-3m | Ba-F-Mn | 8 | # generated using pymatgen
data_BaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27611460
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_chemical_formula_structural ... | 0.032008 | null | null | 0.017102 | 1,912.541255 | 26.660358 |
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70,
70,
32,
32,
46,
46,
46,
46
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1,
1,
1
] | alex<agm002339655> | YbGePd2 | Cmcm | Ge-Pd-Yb | 8 | # generated using pymatgen
data_YbGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91015582
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_chemical_formula_structural ... | 0.036316 | null | null | -0.000528 | 5,184.419436 | 103.662834 |
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56,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362695> | BaMnF6 | R-3 | Ba-F-Mn | 8 | # generated using pymatgen
data_BaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45544920
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_chemical_formula_structural ... | 0.027657 | null | null | 0.023124 | 1,912.541255 | 10.903883 |
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32,
82,
82,
82,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-562283 | GePb3O5 | Cmm2 | Ge-O-Pb | 9 | # generated using pymatgen
data_GePb3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39763217
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_chemical_formula_structural ... | 0.09623 | 1.6319 | null | 0 | 1,675.061383 | 63.071171 |
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82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559144 | GePb3O5 | P2_1 | Ge-O-Pb | 18 | # generated using pymatgen
data_GePb3O5
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_cell_length_a 5.39641600
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006008 | 2.2709 | null | -0.000001 | 1,675.061383 | 26.50308 |
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32,
82,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559373 | Ge4PbO9 | C2 | Ge-O-Pb | 14 | # generated using pymatgen
data_Ge4PbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71793793
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.005096 | 3.5035 | null | -0.000005 | 1,553.586527 | 90.232483 |
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8,
8,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003570552> | Ge(PbO2)3 | Cmc2_1 | Ge-O-Pb | 20 | # generated using pymatgen
data_Ge(PbO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42931945
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.067966 | null | null | 0 | 1,651.270683 | 51.163742 |
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66,
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66,
66,
47,
47,
32,
32
] | [
1,
1,
1
] | alex<agm003628671> | Dy2AgGe | P2_1/m | Ag-Dy-Ge | 8 | # generated using pymatgen
data_Dy2AgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39854865
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086094 | null | null | 0.001048 | 2,564.808009 | 68.325233 |
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39,
39,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5652 | Y2Si2O7 | C2/m | O-Si-Y | 11 | # generated using pymatgen
data_Y2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78859844
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_cell_angle_alpha 105.34144312
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.6037 | 138.939714 | 0.000001 | 1,660.448034 | 103.086258 |
[
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11,
11,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-8253 | Na5ReO6 | C2/m | Na-O-Re | 12 | # generated using pymatgen
data_Na5ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66795765
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 2.248 | null | null | 1,812.795294 | 69.20504 |
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] | [
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] | [
11,
75,
8,
8,
8
] | [
1,
1,
1
] | mp-976923 | NaReO3 | Pm-3m | Na-O-Re | 5 | # generated using pymatgen
data_NaReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88766372
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041783 | 0 | null | 0.000007 | 2,527.176509 | 190.602036 |
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10.... | [
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003357647> | Na3(ReO4)2 | R-3m | Na-O-Re | 13 | # generated using pymatgen
data_Na3(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01581499
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_chemical_formula_structura... | 0.050058 | null | null | 0.004999 | 2,331.398948 | 25.187508 |
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12,
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48,
48
] | [
1,
1,
1
] | mp-1094907 | Mg2Cd | R32 | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41227336
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46,
46,
46
] | [
1,
1,
1
] | alex<agm002277922> | YbGePd2 | P6_3/mmc | Ge-Pd-Yb | 8 | # generated using pymatgen
data_YbGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38180698
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052507 | null | null | 0.00001 | 5,184.419436 | 91.632866 |
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm001076491> | Na2ReO4 | I4/mmm | Na-O-Re | 7 | # generated using pymatgen
data_Na2ReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89698760
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_chemical_formula_structural... | 0.06827 | null | null | -0.00004 | 2,260.322489 | 100.953041 |
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16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-556231 | In2GaBiS6 | P2_1/m | Bi-Ga-In-S | 20 | # generated using pymatgen
data_In2GaBiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84829009
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_chemical_formula_structu... | 0.003536 | 1.8499 | null | null | 2,908.423851 | 23.533564 |
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16,
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16,
16,
16
] | [
1,
1,
1
] | alex<agm004979797> | In2GaBiS6 | C2/c | Bi-Ga-In-S | 20 | # generated using pymatgen
data_In2GaBiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01281336
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16,
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004979796> | InGa2BiS6 | C2/c | Bi-Ga-In-S | 20 | # generated using pymatgen
data_InGa2BiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61865712
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.05138 | null | null | -0.000009 | 2,960.271456 | 25.189966 |
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37,
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56,
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51,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004581527> | Rb2Ba2SbO6 | C2/m | Ba-O-Rb-Sb | 11 | # generated using pymatgen
data_Rb2Ba2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50166721
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_cell_angle_gamma 118.70347861
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.064548 | null | null | 0.004012 | 3,194.863616 | 52.608799 |
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56,
51,
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8,
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004590752> | Rb2BaSb2O7 | I4/mmm | Ba-O-Rb-Sb | 12 | # generated using pymatgen
data_Rb2BaSb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11385203
_cell_length_b 4.11385203
_cell_length_c 11.73348576
_cell_angle_alpha 100.09634469
_cell_angle_beta 100.09634469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.03856 | null | null | 0.000135 | 3,352.672518 | 78.955132 |
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51,
51,
51,
8,
8
] | [
1,
1,
1
] | alex<agm004491273> | Rb2Ba5Sb3O2 | I4/mmm | Ba-O-Rb-Sb | 12 | # generated using pymatgen
data_Rb2Ba5Sb3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39267203
_cell_length_b 5.39267203
_cell_length_c 16.17496878
_cell_angle_alpha 99.59589280
_cell_angle_beta 99.59589280
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.089466 | null | null | 0.000257 | 3,078.318004 | 25.722576 |
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51,
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8
] | [
1,
1,
1
] | alex<agm004664321> | Rb3Ba(SbO3)2 | P-3m1 | Ba-O-Rb-Sb | 12 | # generated using pymatgen
data_Rb3Ba(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64260638
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_cell_length_c 7.68909647
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.076076 | null | null | 0.00341 | 3,723.492145 | 38.333458 |
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80,
80,
16,
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16,
16,
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16,
16,
16
] | [
1,
1,
1
] | mp-555954 | BaSnHgS4 | Ama2 | Ba-Hg-S-Sn | 14 | # generated using pymatgen
data_BaSnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46951818
_cell_length_b 6.46951818
_cell_length_c 11.09067000
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 117.18815644
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 1.8593 | null | 0 | 2,147.213222 | 17.359106 |
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16,
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16,
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16
] | [
1,
1,
1
] | alex<agm004979302> | BaSn2HgS6 | C2/c | Ba-Hg-S-Sn | 20 | # generated using pymatgen
data_BaSn2HgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13173355
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.07558 | null | null | 0.000016 | 1,966.77087 | 15.25203 |
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13,
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13
] | [
1,
1,
1
] | mp-1211236 | La(Mg2Al)4 | I4/mmm | Al-La-Mg | 13 | # generated using pymatgen
data_La(Mg2Al)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83310600
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_cell_angle_alpha 81.42978168
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_cell_angle_gamma 67.29212273
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.044717 | 0 | null | -0.000199 | 1,440.729646 | 42.462273 |
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8,
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8
] | [
1,
1,
1
] | mp-561446 | BaCa(GaO2)4 | Imm2 | Ba-Ca-Ga-O | 14 | # generated using pymatgen
data_BaCa(GaO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24189868
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 3.0678 | null | null | 1,659.891233 | 96.486259 |
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17,
17
] | [
1,
1,
1
] | mp-567655 | Sr2C(NCl)2 | C2/m | C-Cl-N-Sr | 7 | # generated using pymatgen
data_Sr2C(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30281000
_cell_length_b 5.31327797
_cell_length_c 7.34312223
_cell_angle_alpha 97.14221305
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.88555365
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.077395 | 4.202 | null | -0.000007 | 2,278.683377 | 37.439438 |
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11,
11,
48,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-561075 | Na2CdSnS4 | C2 | Cd-Na-S-Sn | 8 | # generated using pymatgen
data_Na2CdSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46666493
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_cell_length_c 6.91518651
_cell_angle_alpha 116.95459735
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_cell_angle_gamma 92.07464128
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.002414 | 1.925 | null | -0 | 1,202.189219 | 26.434088 |
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16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004761541> | Na2CdSnS4 | Pmn2_1 | Cd-Na-S-Sn | 16 | # generated using pymatgen
data_Na2CdSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90935404
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.006803 | null | null | 0.000034 | 1,202.189219 | 29.307926 |
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48,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002224724> | Na2CdSnS4 | I-4 | Cd-Na-S-Sn | 8 | # generated using pymatgen
data_Na2CdSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43349470
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_cell_length_c 7.01407012
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_cell_angle_beta 117.29767628
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.000002 | 1,202.189219 | 29.413664 |
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48,
48,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004634803> | Na3Cd2SnS6 | C2/m | Cd-Na-S-Sn | 12 | # generated using pymatgen
data_Na3Cd2SnS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69593918
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_cell_length_c 7.09845050
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_cell_angle_beta 99.14595878
_cell_angle_gamma 119.94388636
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.08804 | null | null | 0.00381 | 1,172.242426 | 35.875061 |
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50,
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16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004687008> | Na3CdSn3S8 | R-3m | Cd-Na-S-Sn | 15 | # generated using pymatgen
data_Na3CdSn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64769484
_cell_length_b 7.64769484
_cell_length_c 8.11879695
_cell_angle_alpha 61.90161926
_cell_angle_beta 61.90161926
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.052655 | null | null | -0 | 1,268.14675 | 20.192633 |
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17,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558340 | Nd5As2ClO10 | C2/m | As-Cl-Nd-O | 18 | # generated using pymatgen
data_Nd5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74219000
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_cell_angle_alpha 68.86243781
_cell_angle_beta 71.28714793
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 3.2983 | null | -0.000003 | 2,783.215887 | 87.284714 |
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14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558102 | KLiSi2O5 | P2_1 | K-Li-O-Si | 18 | # generated using pymatgen
data_KLiSi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88304961
_cell_length_b 6.09538947
_cell_length_c 8.34052405
_cell_angle_alpha 93.62996067
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.7068 | null | null | 2,232.783538 | 41.128502 |
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63,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-555860 | EuTiClO3 | C2/m | Cl-Eu-O-Ti | 12 | # generated using pymatgen
data_EuTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93368801
_cell_length_b 5.31540598
_cell_length_c 10.30224958
_cell_angle_alpha 75.30949416
_cell_angle_beta 78.99386915
_cell_angle_gamma 68.28271435
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.064942 | 0 | null | null | 2,205.765841 | 89.775047 |
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13
] | [
1,
1,
1
] | mp-1222857 | LaMg11Al | C2/m | Al-La-Mg | 13 | # generated using pymatgen
data_LaMg11Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01357000
_cell_length_b 7.68798729
_cell_length_c 7.81845885
_cell_angle_alpha 81.53941553
_cell_angle_beta 67.38263230
_cell_angle_gamma 67.50669813
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034411 | 0 | null | -0.00001 | 1,364.74761 | 40.993454 |
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2.0552274999999995,
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2.52563150000... | [
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80,
80,
80,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-555267 | CuHgSBr | Pmma | Br-Cu-Hg-S | 16 | # generated using pymatgen
data_CuHgSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11045500
_cell_length_b 9.57892900
_cell_length_c 10.10252600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030872 | 0.51 | null | 0.000003 | 3,457.945521 | 20.656572 |
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4.154143072632127,
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80,
80,
16,
16,
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35,
35,
35
] | [
1,
1,
1
] | alex<agm004751241> | Cu2HgSBr2 | Cmc2_1 | Br-Cu-Hg-S | 12 | # generated using pymatgen
data_Cu2HgSBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74638810
_cell_length_b 7.09941652
_cell_length_c 7.10869787
_cell_angle_alpha 119.95681944
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.034678 | null | null | -0 | 3,747.836514 | 20.14333 |
[
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6.510854142284532,
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7.514890450... | [
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] | [
55,
55,
3,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-567652 | Cs2LiYCl6 | Fm-3m | Cl-Cs-Li-Y | 10 | # generated using pymatgen
data_Cs2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51489045
_cell_length_b 7.51489045
_cell_length_c 7.51489045
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 4.8986 | 19.105063 | null | 3,785.413675 | 19.567751 |
[
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... | [
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39,
17,
17,
17,
17,
17,
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17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005067326> | CsLiYCl5 | C2/c | Cl-Cs-Li-Y | 16 | # generated using pymatgen
data_CsLiYCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74210637
_cell_length_b 7.74210637
_cell_length_c 10.19631956
_cell_angle_alpha 104.06948904
_cell_angle_beta 104.06948904
_cell_angle_gamma 106.53550516
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.018633 | null | null | 0 | 3,260.052257 | 16.664499 |
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6.068666129888084,
6.52933822922719,
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34,
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53,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-568572 | WSe6ICl6 | P-1 | Cl-I-Se-W | 14 | # generated using pymatgen
data_WSe6ICl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91438990
_cell_length_b 8.27476526
_cell_length_c 8.27869781
_cell_angle_alpha 92.93401512
_cell_angle_beta 98.37262128
_cell_angle_gamma 98.49528131
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051722 | 0 | null | 0.001936 | 2,626.168718 | 2.502542 |
[
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2.904659... | [
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46,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559068 | Na2Pd(SeO4)2 | P-1 | Na-O-Pd-Se | 13 | # generated using pymatgen
data_Na2Pd(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06946412
_cell_length_b 6.19519676
_cell_length_c 7.32141842
_cell_angle_alpha 73.32994711
_cell_angle_beta 87.20853221
_cell_angle_gamma 70.45847140
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 1.5109 | null | null | 2,825.35644 | 35.142536 |
[
0,
0,
0,
1.241886444085791,
1.890026577337637,
3.2652490976349204,
4.041915931379236,
4.088062223985864,
8.48155851614897,
3.2213491987245346,
0.05929068473152649,
3.465536034737011,
3.4056314826334275,
4.155327679178356,
2.699760046775027,
2.0624531767404926,
5.918798116591975,
8.... | [
3.833329438362844,
0,
0.9224821823085813,
1.4504729371021832,
5.978088801323501,
2.3984781614753103,
0,
0,
8.42584727
] | [
49,
83,
83,
16,
16,
16,
16,
17
] | [
1,
1,
1
] | mp-559521 | InBi2S4Cl | C2/m | Bi-Cl-In-S | 8 | # generated using pymatgen
data_InBi2S4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94276400
_cell_length_b 6.60258396
_cell_length_c 8.42584727
_cell_angle_alpha 68.69924171
_cell_angle_beta 76.46917874
_cell_angle_gamma 72.62782471
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.006848 | 1.593 | null | 0 | 4,190.774823 | 24.278767 |
[
2.032961663800037,
3.760395775,
1.2806892010400281,
1.9191640761999627,
0,
6.032997491040028,
0.6583738772445872,
0,
2.3281148663735403,
3.2937518627554123,
3.760395775,
7.0804231563735405,
0.053265960298571696,
5.004359064734622,
4.338070676609508,
3.898859779701428,
1.2439632897346... | [
3.95212574,
0,
2.4199790686594326e-16,
-4.605156649380981e-16,
7.52079155,
4.605156649380981e-16,
0,
0,
9.50461658
] | [
19,
19,
73,
73,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-555150 | KTa(BO3)2 | Pmn2_1 | B-K-O-Ta | 20 | # generated using pymatgen
data_KTa(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95212574
_cell_length_b 7.52079155
_cell_length_c 9.50461658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.6136 | null | null | 3,676.13264 | 39.005768 |
[
0,
0,
0,
3.3140754194412936,
2.1467742690792435,
5.265643611219257,
1.5387920952885572,
0.9967906150382425,
2.9097437249042577,
5.08935874359403,
3.296757923120244,
7.621543497534256,
3.8344595018971908,
3.9815677517303234,
4.695218588385729,
5.009837050676638,
1.444223497909493,
4... | [
4.704701515439336,
0,
2.0089067812192574,
1.9234493234432517,
4.293548538158487,
2.0089067812192574,
0,
0,
6.51347366
] | [
19,
73,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004972991> | KTa(BO3)2 | R-3 | B-K-O-Ta | 10 | # generated using pymatgen
data_KTa(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11565468
_cell_length_b 5.11565468
_cell_length_c 6.51347366
_cell_angle_alpha 66.87752572
_cell_angle_beta 66.87752572
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.012283 | null | null | -0.000003 | 3,676.13264 | 50.203873 |
[
5.275745301505321,
3.730515278507478,
9.13785891,
1.7585817671684423,
1.2435050928358249,
3.0459529700000005,
3.5171635343368814,
2.4870101856716516,
6.09190594,
0,
0,
0,
2.5629887219430936,
3.836417146233748,
7.74458519436854,
4.471338346730667,
1.1376032251095554,
7.7445851943685... | [
5.275745301505321,
0,
3.045952969999999,
1.7585817671684398,
4.974020371343304,
3.0459529700000005,
0,
0,
6.09190594
] | [
37,
37,
11,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-558078 | Rb2NaFeF6 | Fm-3m | F-Fe-Na-Rb | 10 | # generated using pymatgen
data_Rb2NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09190594
_cell_length_b 6.09190594
_cell_length_c 6.09190594
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 4.1186 | null | 0.031277 | 3,536.052137 | 33.782211 |
[
2.5608623046620718,
1.8219814752759442,
4.364353833369714,
4.1792068226930565,
2.97338806480592,
7.122420164434485,
0,
0,
0,
0,
0,
2.90725777,
4.2021092201723595,
4.795369540081865,
10.06870938335315,
0.8320746564947951,
2.3976847700409323,
7.23258015445105
] | [
5.075919814365538,
0,
2.8361292289020996,
1.6641493129895901,
4.795369540081865,
2.8361292289020996,
0,
0,
5.81451554
] | [
57,
57,
12,
13,
13,
13
] | [
1,
1,
1
] | mp-1223215 | La2MgAl3 | R-3m | Al-La-Mg | 6 | # generated using pymatgen
data_La2MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81451554
_cell_length_b 5.81451554
_cell_length_c 5.81451554
_cell_angle_alpha 60.80607684
_cell_angle_beta 60.80607684
_cell_angle_gamma 60.80607684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010695 | 0 | null | -0.000192 | 2,491.279813 | 51.282314 |
[
3.0831315650000004,
1.7800468389997814,
4.968100302093029,
0,
0,
0,
-2.5966733626277736e-15,
3.560093677999564,
2.574642107906973,
0,
0,
3.771371205,
3.0831315650000004,
1.7800468389997814,
1.197554273112684,
-2.5966733626277736e-15,
3.560093677999564,
6.345188136887318,
-1.24064... | [
6.166263130000001,
0,
1.7467601808073792e-15,
-3.083131565000002,
5.340140516999345,
3.77574720242742e-16,
0,
0,
7.54274241
] | [
55,
55,
55,
11,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677238> | Cs3NaCo2F9 | P-3m1 | Co-Cs-F-Na | 15 | # generated using pymatgen
data_Cs3NaCo2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16626313
_cell_length_b 6.16626313
_cell_length_c 7.54274241
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.056856 | null | null | 0.028144 | 4,191.790272 | 37.263577 |
[
5.656718313337525,
0.003034256377658373,
6.213529974944816,
2.827884685967593,
1.6394990207938809,
3.104961205304334,
5.6568569115906415,
3.302009824133565,
3.128627053005082,
6.427523764487478,
2.0317484173487514,
4.175067106151501,
4.892616181856957,
2.0264417113667976,
2.0841581997243... | [
5.657273668012098,
0,
0.04013595478153535,
2.827653935185317,
4.950654882784097,
0.019326604040932314,
0,
0,
6.17623843
] | [
55,
11,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005072139> | CsNaCoF6 | P312 | Co-Cs-F-Na | 9 | # generated using pymatgen
data_CsNaCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65741604
_cell_length_b 5.70131424
_cell_length_c 6.17623843
_cell_angle_alpha 89.80577549
_cell_angle_beta 89.59351759
_cell_angle_gamma 60.26581432
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.005753 | 3,464.013398 | 12.339827 |
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