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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1,
1,
1
] | alex<agm003656816> | Ta4CS5 | C2/m | C-S-Ta | 10 | # generated using pymatgen
data_Ta4CS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36303890
_cell_length_b 6.94290671
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44,
44
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1,
1,
1
] | alex<agm003600934> | HoPRu | P4/nmm | Ho-P-Ru | 6 | # generated using pymatgen
data_HoPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01292121
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_cell_angle_alpha 90.00000000
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_chemical_formula_structural H... | 0.072848 | null | null | 0.000001 | 4,976.226101 | 139.368866 |
[
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1,
1,
1
] | alex<agm002233512> | HoPRu | Pnma | Ho-P-Ru | 12 | # generated using pymatgen
data_HoPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08280467
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.022082 | null | null | 0.000001 | 4,976.226101 | 142.725372 |
[
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1.891... | [
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44,
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44
] | [
1,
1,
1
] | alex<agm003456377> | Ho(PRu2)2 | P4_2/mnm | Ho-P-Ru | 14 | # generated using pymatgen
data_Ho(PRu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78282768
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_chemical_formula_structural... | 0.069129 | null | null | 0.001314 | 6,434.929714 | 193.855972 |
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13,
13,
13,
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45,
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45,
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] | [
1,
1,
1
] | mp-568685 | TmAlRh | Pnma | Al-Rh-Tm | 12 | # generated using pymatgen
data_TmAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17432892
_cell_length_b 6.82906151
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0 | 4,597.804192 | 108.591522 |
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1.4517270... | [
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] | [
1,
1,
1
] | alex<agm002197490> | TmAlRh | P-62m | Al-Rh-Tm | 9 | # generated using pymatgen
data_TmAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03939866
_cell_length_b 6.95410772
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035053 | null | null | -0.000141 | 4,597.804192 | 111.96476 |
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] | [
69,
69,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002251423> | Tm2Al3Rh2 | C2/m | Al-Rh-Tm | 7 | # generated using pymatgen
data_Tm2Al3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16594989
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_cell_length_c 6.97708894
_cell_angle_alpha 111.76026788
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.79202789
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_chemical_formula_structur... | 0.026584 | null | null | 0 | 4,442.391837 | 104.666588 |
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57,
57,
57,
57,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | alex<agm003644681> | La5Mg4Ga | P4/mmm | Ga-La-Mg | 10 | # generated using pymatgen
data_La5Mg4Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87657915
_cell_length_b 3.87657915
_cell_length_c 20.11385967
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.047494 | null | null | 0.000038 | 2,709.458875 | 34.060806 |
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... | [
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] | [
69,
69,
69,
69,
69,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003649812> | Tm5AlRh4 | P4/mmm | Al-Rh-Tm | 10 | # generated using pymatgen
data_Tm5AlRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43726390
_cell_length_b 3.43726390
_cell_length_c 16.96067309
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.048486 | null | null | 0.000017 | 4,627.565952 | 111.547318 |
[
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69,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002251817> | TmAl4Rh | Cmcm | Al-Rh-Tm | 12 | # generated using pymatgen
data_TmAl4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16462023
_cell_length_b 6.62834621
_cell_length_c 8.09443977
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.88693569
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079514 | null | null | -0.00013 | 3,830.955707 | 101.246643 |
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13,
13,
13,
13,
13,
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45,
45
] | [
1,
1,
1
] | alex<agm002196283> | TmAl4Rh | Pmma | Al-Rh-Tm | 12 | # generated using pymatgen
data_TmAl4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08094750
_cell_length_b 6.79131689
_cell_length_c 7.73536660
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079612 | null | null | 0 | 3,830.955707 | 97.695755 |
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69,
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13,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002195422> | TmAl2Rh | Cmcm | Al-Rh-Tm | 8 | # generated using pymatgen
data_TmAl2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19250959
_cell_length_b 5.31395942
_cell_length_c 7.19075931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.92024962
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023658 | null | null | -0 | 4,299.850042 | 105.836868 |
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] | [
69,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002195981> | TmAl3Rh2 | P6/mmm | Al-Rh-Tm | 6 | # generated using pymatgen
data_TmAl3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11306199
_cell_length_b 5.35328774
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.073939 | null | null | -0.000007 | 4,940.045925 | 137.823105 |
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13,
13,
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45,
45
] | [
1,
1,
1
] | alex<agm002195997> | Tm2Al3Rh | P6_3/mmc | Al-Rh-Tm | 12 | # generated using pymatgen
data_Tm2Al3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48707367
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000173 | 3,740.677365 | 98.435539 |
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] | [
1,
1,
1
] | alex<agm002173053> | Sr3Cu2(ClO2)2 | I4/mmm | Cl-Cu-O-Sr | 11 | # generated using pymatgen
data_Sr3Cu2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99043387
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.099903 | null | null | -0.000001 | 2,129.301469 | 72.495796 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-561515 | SmMn4(CuO4)3 | Im-3 | Cu-Mn-O-Sm | 20 | # generated using pymatgen
data_SmMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44108473
_cell_length_b 6.44108473
_cell_length_c 6.44108473
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.029049 | 0 | null | 0.077781 | 1,652.122115 | 162.701721 |
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8,
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8,
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8
] | [
1,
1,
1
] | alex<agm004967739> | Sm2MnCuO6 | P2_1/c | Cu-Mn-O-Sm | 20 | # generated using pymatgen
data_Sm2MnCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40072098
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.047096 | null | null | 0.034194 | 2,279.574275 | 143.511459 |
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33,
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8,
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] | [
1,
1,
1
] | mp-556233 | KAs4ClO6 | P6/mmm | As-Cl-K-O | 12 | # generated using pymatgen
data_KAs4ClO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33685652
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.04687 | 3.0749 | null | null | 3,363.07184 | 21.585354 |
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12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1094909 | Mg2Cd | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21416000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000003 | 1,058.491128 | 40.583839 |
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31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003628250> | LaMgGa2 | Pnma | Ga-La-Mg | 16 | # generated using pymatgen
data_LaMgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44012155
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_chemical_formula_structural ... | 0.034383 | null | null | 0.000138 | 2,338.317291 | 52.695858 |
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23,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677418> | Cs3KV2F9 | P-3m1 | Cs-F-K-V | 15 | # generated using pymatgen
data_Cs3KV2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33821435
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_chemical_formula_structural... | 0.055096 | null | null | 0.018253 | 4,610.614333 | 37.67646 |
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9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004938361> | CsK2VF6 | P2_1/c | Cs-F-K-V | 20 | # generated using pymatgen
data_CsK2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30046982
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03032 | null | null | 0.010239 | 4,533.194049 | 21.337975 |
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004498306> | Cs2KV3F12 | R-3m | Cs-F-K-V | 18 | # generated using pymatgen
data_Cs2KV3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64093470
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.018719 | 3,992.838961 | 29.252602 |
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9,
9,
9,
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004705540> | Cs4KV3F12 | Im-3m | Cs-F-K-V | 20 | # generated using pymatgen
data_Cs4KV3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74001669
_cell_length_b 7.74001669
_cell_length_c 7.74001669
_cell_angle_alpha 109.47122063
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_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.069423 | null | null | 0.022448 | 4,553.544187 | 34.768627 |
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9
] | [
1,
1,
1
] | alex<agm004498305> | CsK2V3F12 | R-3m | Cs-F-K-V | 18 | # generated using pymatgen
data_CsK2V3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65527278
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.040952 | null | null | 0.018811 | 3,754.004132 | 23.583069 |
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8,
8,
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8,
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] | [
1,
1,
1
] | mp-556653 | Cd2BiAsO6 | Cmc2_1 | As-Bi-Cd-O | 20 | # generated using pymatgen
data_Cd2BiAsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52824700
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 2.0584 | null | -0.000001 | 3,131.754113 | 83.657089 |
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80,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-561185 | Cs2Sn2Hg3S8 | P-1 | Cs-Hg-S-Sn | 15 | # generated using pymatgen
data_Cs2Sn2Hg3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92463944
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_cell_angle_alpha 109.04263111
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 1.6243 | null | null | 3,008.947135 | 8.748212 |
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16,
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] | [
1,
1,
1
] | alex<agm005029409> | CsSnHgS3 | C2/m | Cs-Hg-S-Sn | 12 | # generated using pymatgen
data_CsSnHgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38866079
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_cell_angle_alpha 66.64678841
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05322 | null | null | 0.00002 | 3,109.758034 | 8.241005 |
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0.3190891684496... | [
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55,
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50,
80,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002312292> | Cs2SnHgS4 | C2 | Cs-Hg-S-Sn | 8 | # generated using pymatgen
data_Cs2SnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02524034
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_cell_length_c 7.20092292
_cell_angle_alpha 111.71556444
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | null | null | 0 | 3,553.397551 | 11.524094 |
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55,
55,
50,
80,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002312291> | Cs2SnHgS4 | I-42m | Cs-Hg-S-Sn | 8 | # generated using pymatgen
data_Cs2SnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00084613
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_cell_length_c 7.00084613
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_cell_angle_gamma 118.79897703
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.023529 | null | null | -0.000013 | 3,553.397551 | 15.86786 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1045305 | CaMoO3 | P-1 | Ca-Mo-O | 20 | # generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009695 | 1.0948 | null | 0.031759 | 3,220.358316 | 147.789917 |
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19,
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51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004582546> | K2Ba2SbO6 | C2/m | Ba-K-O-Sb | 11 | # generated using pymatgen
data_K2Ba2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50883241
_cell_length_b 6.50883241
_cell_length_c 6.67716512
_cell_angle_alpha 97.44124321
_cell_angle_beta 97.44124321
_cell_angle_gamma 118.96089693
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.06028 | null | null | 0.004179 | 2,903.402727 | 51.483974 |
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3.96507332... | [
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51,
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8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673917> | KBa3Sb2O9 | P-3m1 | Ba-K-O-Sb | 15 | # generated using pymatgen
data_KBa3Sb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00896525
_cell_length_b 6.00896525
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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_structura... | 0.066049 | null | null | 0.004059 | 2,538.808546 | 92.06881 |
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8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004704320> | KBa4(SbO4)3 | Im-3m | Ba-K-O-Sb | 20 | # generated using pymatgen
data_KBa4(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40347749
_cell_length_b 7.40347749
_cell_length_c 7.40347749
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.019382 | null | null | -0.000051 | 2,516.293227 | 94.37529 |
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4.184431304349916,
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29,
34,
34,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557136 | Cu3Se2(ClO3)2 | C2/m | Cl-Cu-O-Se | 13 | # generated using pymatgen
data_Cu3Se2(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48921303
_cell_length_b 5.48921303
_cell_length_c 8.07399997
_cell_angle_alpha 77.87601640
_cell_angle_beta 77.87601640
_cell_angle_gamma 69.46573876
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.096315 | 0 | null | 0.004397 | 1,436.312469 | 23.971786 |
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33,
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16,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | mp-559355 | Hg3AsS4Cl | P6_3mc | As-Cl-Hg-S | 18 | # generated using pymatgen
data_Hg3AsS4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58965181
_cell_length_b 7.58965181
_cell_length_c 9.67490700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.004172 | 1.5311 | null | 0.000004 | 2,792.241856 | 13.930446 |
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22,
22,
22,
22,
83,
83
] | [
1,
1,
1
] | mp-568069 | Ti2Bi | I4/mmm | Bi-Ti | 6 | # generated using pymatgen
data_Ti2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23590000
_cell_length_b 4.23590000
_cell_length_c 7.66151513
_cell_angle_alpha 106.04785306
_cell_angle_beta 106.04785306
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 72.34902 | 0.001357 | 4,617.624897 | 68.387802 |
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0
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0,
5.219762908838693
] | [
22,
22,
83
] | [
1,
1,
1
] | alex<agm001850188> | Ti2Bi | I4/mmm | Bi-Ti | 3 | # generated using pymatgen
data_Ti2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59667520
_cell_length_b 3.59667520
_cell_length_c 5.21976291
_cell_angle_alpha 110.15278850
_cell_angle_beta 110.15278850
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002332 | null | null | 0.00981 | 4,617.624897 | 93.968681 |
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] | [
22,
22,
22,
22,
22,
83
] | [
1,
1,
1
] | alex<agm001192620> | Ti5Bi | Cmmm | Bi-Ti | 6 | # generated using pymatgen
data_Ti5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06439301
_cell_length_b 4.11721606
_cell_length_c 6.98147836
_cell_angle_alpha 107.14956616
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010327 | null | null | 0.007371 | 3,651.042101 | 99.858047 |
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5.207296976249969,
1.8531281207010126,
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22,
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22,
22,
22,
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83
] | [
1,
1,
1
] | alex<agm003300473> | Ti8Bi | I4/mmm | Bi-Ti | 9 | # generated using pymatgen
data_Ti8Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86645837
_cell_length_b 6.78635772
_cell_length_c 6.78635772
_cell_angle_alpha 85.34527908
_cell_angle_beta 73.44892675
_cell_angle_gamma 73.44892675
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.004787 | null | null | 0.000851 | 3,153.452075 | 104.536453 |
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] | [
22,
22,
22,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003289441> | Ti3Bi4 | C2/m | Bi-Ti | 7 | # generated using pymatgen
data_Ti3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53789421
_cell_length_b 5.84274296
_cell_length_c 7.24335798
_cell_angle_alpha 105.20416748
_cell_angle_beta 108.25491047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090995 | null | null | 0.002804 | 5,354.946583 | 60.934696 |
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2.851693... | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-19012 | CaMoO3 | Pnma | Ca-Mo-O | 20 | # generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52575200
_cell_length_b 5.70338600
_cell_length_c 7.98666700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006362 | 1.1316 | null | 0.031785 | 3,220.358316 | 152.429825 |
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1.807407334683381,
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1.2636490199093262,
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4.9290439628746... | [
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22,
22,
22,
22,
22,
22,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003291113> | Ti7Bi3 | C2/m | Bi-Ti | 10 | # generated using pymatgen
data_Ti7Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10048580
_cell_length_b 6.20389625
_cell_length_c 8.25589244
_cell_angle_alpha 105.99317690
_cell_angle_beta 104.37912147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047204 | null | null | 0.001125 | 4,467.476124 | 92.190773 |
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5.263986938207611,
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1.4200672736752702,
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2.... | [
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] | [
22,
22,
22,
22,
22,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003292587> | Ti5Bi4 | I4/m | Bi-Ti | 9 | # generated using pymatgen
data_Ti5Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78654354
_cell_length_b 7.71750720
_cell_length_c 7.71750720
_cell_angle_alpha 86.54969903
_cell_angle_beta 75.79915566
_cell_angle_gamma 75.79915566
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005163 | null | null | 0.009635 | 5,020.630052 | 73.325195 |
[
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8.385935165397121e-16,
2.822559429611117,
1.8245283799999998,
4.029253339501588,
2.32629050019444... | [
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22,
22,
22,
22,
22,
22,
22,
83,
83
] | [
1,
1,
1
] | alex<agm002358625> | Ti7Bi2 | P-62m | Bi-Ti | 9 | # generated using pymatgen
data_Ti7Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64905676
_cell_length_b 7.47514043
_cell_length_c 7.47514043
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059964 | null | null | -0 | 4,042.170974 | 95.97316 |
[
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1.8306604681122434,
3.7593147025744793,
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0.4317078407834919,
6.765... | [
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6.763225465478205,
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] | [
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71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556477 | Lu2O3 | C2/m | Lu-O | 15 | # generated using pymatgen
data_Lu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38514348
_cell_length_b 7.08251522
_cell_length_c 8.40320398
_cell_angle_alpha 100.14405821
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.82628240
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05711 | 4.2763 | null | null | 2,786.390496 | 149.236099 |
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7.130228297522672,
4.311926324242525,
2.97901567048579,
3.8655068688663023,
2.192842323280911,
2.5230476546538254,
3.608248306587403... | [
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0,
2.6785878437963246,
1.7526737473157845,
4.633300994471298,
2.6785878437963246,
0,
0,
5.91994327
] | [
71,
71,
71,
71,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002171690> | Lu2O3 | R-3c | Lu-O | 10 | # generated using pymatgen
data_Lu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63153409
_cell_length_b 5.63153409
_cell_length_c 5.91994327
_cell_angle_alpha 61.59891398
_cell_angle_beta 61.59891398
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.048231 | null | null | 0.000003 | 2,786.390496 | 141.38327 |
[
-0.576952519727573,
1.140009283107494,
3.6809301619589707,
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3.4247551193376538,
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0.26742982295817636,
1.5716614389880552,
0.7542675462256654,
0.8750818808067525,
3.853489203926308,
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3.072991417086902,
2.9931029634570923,
0.7550878... | [
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4.564764402445148,
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0,
0,
5.85179689
] | [
41,
41,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm002225707> | NbBi2 | I4/mcm | Bi-Nb | 6 | # generated using pymatgen
data_NbBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84678209
_cell_length_b 5.85179689
_cell_length_c 5.85179689
_cell_angle_alpha 119.04103145
_cell_angle_beta 104.88347336
_cell_angle_gamma 104.88347336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095775 | null | null | 0.000001 | 6,509.208409 | 60.688202 |
[
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2.643934998203153,
4.469605557575373,
2.1092423330584937,
0.1984957008500536,
3.5137333364791443,
0.6888225830715821,
2.8857087772323298,
1.700153345797246,
2.9482491172... | [
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0,
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] | [
57,
57,
57,
16,
16,
7
] | [
1,
1,
1
] | alex<agm003416407> | La3S2N | Immm | La-N-S | 6 | # generated using pymatgen
data_La3S2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91301464
_cell_length_b 5.75684606
_cell_length_c 7.06577824
_cell_angle_alpha 114.04005711
_cell_angle_beta 106.07521747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044218 | null | null | -0.000003 | 2,754.26019 | 61.265411 |
[
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3.7171302810145144,
11.030504938224873,
1.1964115407737757,
1.2207635813841522,
8.42896040385024,
2.794095589199649,
2.8509672649889497,
5.049941866... | [
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57,
57,
57,
57,
16,
16,
16,
16,
7
] | [
1,
1,
1
] | alex<agm003652736> | La5S4N | I4/mmm | La-N-S | 10 | # generated using pymatgen
data_La5S4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11337806
_cell_length_b 4.11337806
_cell_length_c 14.63502462
_cell_angle_alpha 98.07863095
_cell_angle_beta 98.07863095
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053731 | null | null | -0.000005 | 2,734.601345 | 66.515984 |
[
0,
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0,
2.8686545,
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2.8686545,
2.8686545,
2.8686545,
3.513088551284651e-16,
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0,
2.8686545
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0,
0,
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] | [
55,
70,
35,
35,
35
] | [
1,
1,
1
] | mp-568005 | CsYbBr3 | Pm-3m | Br-Cs-Yb | 5 | # generated using pymatgen
data_CsYbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73730900
_cell_length_b 5.73730900
_cell_length_c 5.73730900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.3382 | null | -0 | 5,475.723828 | 10.891374 |
[
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10.673612621551495,
2.1757192246743... | [
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11.14817959
] | [
55,
55,
70,
70,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201451> | CsYbBr3 | Cmcm | Br-Cs-Yb | 10 | # generated using pymatgen
data_CsYbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35204523
_cell_length_b 7.91493692
_cell_length_c 11.14817959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.94575188
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.018714 | null | null | -0 | 5,475.723828 | 12.626981 |
[
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1.8916348380268746,
2.763163,
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3.9578333,
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2.87509605... | [
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42,
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42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-607467 | CaMoO3 | P2_1/c | Ca-Mo-O | 20 | # generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52632600
_cell_length_b 5.75052600
_cell_length_c 7.91566660
_cell_angle_alpha 90.61742965
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.3335 | null | 0.031804 | 3,220.358316 | 151.176178 |
[
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3.989111745056952,
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4.101510041928074,
1.6257674547118168,
1.806150772183816,
4.0903890266489284,
1.4874616932069193,
3.87194603959670... | [
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4.953344926646546,
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0,
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] | [
37,
37,
15,
15,
16,
16
] | [
1,
1,
1
] | alex<agm001034241> | RbPS | P-1 | P-Rb-S | 6 | # generated using pymatgen
data_RbPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87165385
_cell_length_b 4.99469927
_cell_length_c 8.61513306
_cell_angle_alpha 82.70347241
_cell_angle_beta 75.02886668
_cell_angle_gamma 89.17121531
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | 0.094487 | null | null | 0.000011 | 4,732.706601 | 14.105397 |
[
1.9519748142996107,
2.278319873790256,
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3.1746015118917894,
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3.253544041220462,
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6.139747934823056,
0,
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5.16709774578962,
1.702566571248... | [
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5.452921385682045,
-2.2464779335452816,
0,
0,
6.66973024
] | [
37,
37,
37,
15,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002233552> | Rb3PS3 | R3m | P-Rb-S | 7 | # generated using pymatgen
data_Rb3PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59965859
_cell_length_b 6.66973024
_cell_length_c 6.66973024
_cell_angle_alpha 109.68306127
_cell_angle_beta 109.25854008
_cell_angle_gamma 109.25854008
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.044533 | null | null | 0 | 4,673.388123 | 17.593925 |
[
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0.33528925824786343,
1.4221852625,
1.7377754056924868,
10.554710874736987,
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5.5282079480144635,
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2.216845023534374,
2.531243772708718,
1.4221852624999998,
... | [
5.68874105,
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0,
0,
11.78245258
] | [
37,
37,
37,
37,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003440968> | Rb2PS4 | P2_1/m | P-Rb-S | 14 | # generated using pymatgen
data_Rb2PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68874105
_cell_length_b 7.24984446
_cell_length_c 11.78245258
_cell_angle_alpha 97.07101926
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050524 | null | null | -0.000019 | 3,973.232944 | 19.811634 |
[
2.1563475,
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2.1563474999999994,
3.696694521156569,
2.134287576901558,
2.156347499999999,
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4.5438781452946175,
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1.577403413309059,
0.9107142852946191,
4.31269... | [
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6.2928243977430585,
-3.633163860000002,
0,
0,
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] | [
20,
20,
20,
47,
47,
47,
33,
33,
33
] | [
1,
1,
1
] | mp-5615 | CaAgAs | P-62m | Ag-As-Ca | 9 | # generated using pymatgen
data_CaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31269500
_cell_length_b 7.26632772
_cell_length_c 7.26632772
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.0207 | null | -0 | 2,292.026394 | 49.125484 |
[
0,
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0,
0,
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1.3041375461557725,
1.441511395201861,
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1.3041375461557725,
5.755500805953516,
5.729614938054795e-16,
2.608275092311546,
1.92351756... | [
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0,
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] | [
20,
20,
47,
47,
33,
33
] | [
1,
1,
1
] | alex<agm002141087> | CaAgAs | P6_3mc | Ag-As-Ca | 6 | # generated using pymatgen
data_CaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51766498
_cell_length_b 4.51766498
_cell_length_c 7.66396649
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04584 | null | null | 0.000051 | 2,292.026394 | 48.993435 |
[
4.071527719731493,
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1.3571759065771645,
0.9596682868037143,
2.350697625000002,
2.714351813154329,
1.9193365736074264,
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] | [
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3.838673147214852,
2.3506976250000005,
0,
0,
4.70139525
] | [
20,
47,
33
] | [
1,
1,
1
] | alex<agm003053388> | CaAgAs | F-43m | Ag-As-Ca | 3 | # generated using pymatgen
data_CaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70139525
_cell_length_b 4.70139525
_cell_length_c 4.70139525
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088208 | null | null | 0 | 2,292.026394 | 52.6273 |
[
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0,
1.8648337702343447,
-1.3174433204170927e-16,
2.15154822,
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] | [
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4.30309644,
2.6348866408341853e-16,
0,
0,
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] | [
20,
20,
47,
47,
33,
33
] | [
1,
1,
1
] | alex<agm003053370> | CaAgAs | P4/nmm | Ag-As-Ca | 6 | # generated using pymatgen
data_CaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30309644
_cell_length_b 4.30309644
_cell_length_c 7.28820454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057579 | null | null | 0.000052 | 2,292.026394 | 52.329697 |
[
0,
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1.3017663022049297,
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2.2547253750000005,
1.3017663022049297,
1.958490810000001,
-6.109724115521687e-16,
2.60353260440986,
5.87547243
] | [
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-2.2547253750000014,
3.905298906614789,
2.761242213450066e-16,
0,
0,
7.83396324
] | [
20,
20,
47,
47,
33,
33
] | [
1,
1,
1
] | alex<agm003053390> | CaAgAs | P6_3/mmc | Ag-As-Ca | 6 | # generated using pymatgen
data_CaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50945075
_cell_length_b 4.50945075
_cell_length_c 7.83396324
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05112 | null | null | 0.000051 | 2,292.026394 | 50.586517 |
[
0,
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0,
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3.0095189413320003,
2.018765391731889,
2.1807656635755763,
2.4381812720028595,
-0.18721906330940044,
1.4082786375922216,
1.5745106497731405,
4.22474984814411
] | [
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0,
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4.012691921776,
-1.3459259132681107,
0,
0,
6.72938260862907
] | [
20,
47,
47,
33,
33
] | [
1,
1,
1
] | alex<agm002914840> | Ca(AgAs)2 | I4/mmm | Ag-As-Ca | 5 | # generated using pymatgen
data_Ca(AgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25611335
_cell_length_b 4.25611335
_cell_length_c 6.72938261
_cell_angle_alpha 108.43529927
_cell_angle_beta 108.43529927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.080443 | null | null | -0.000032 | 2,370.276706 | 53.494812 |
[
0,
0,
0,
1.2734249237546051,
1.3931807220808365,
4.2533094777418325,
2.301071076993754,
2.5174690747793624,
0.5406311574945349,
2.856852067234824,
0.9776624492150499,
2.396970318025168,
0.7176439335135352,
2.93298734764515,
2.3969703172112
] | [
3.926456134095468,
0,
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3.9106497968601994,
-1.1755662577887995,
0,
0,
7.1450731491860315
] | [
56,
33,
33,
45,
45
] | [
1,
1,
1
] | mp-568113 | Ba(AsRh)2 | I4/mmm | As-Ba-Rh | 5 | # generated using pymatgen
data_Ba(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09866000
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_cell_angle_beta 106.66750309
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0 | 5,196.370369 | 62.361137 |
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-19330 | CaMoO4 | I4_1/a | Ca-Mo-O | 12 | # generated using pymatgen
data_CaMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31072000
_cell_length_b 5.31072000
_cell_length_c 6.90823664
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.5007 | 75.186855 | -0 | 3,002.754785 | 67.205521 |
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33,
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45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003394644> | Ba(AsRh)2 | C2/c | As-Ba-Rh | 10 | # generated using pymatgen
data_Ba(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62315148
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_chemical_formula_structu... | 0.036567 | null | null | -0 | 5,196.370369 | 81.605324 |
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45,
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] | [
1,
1,
1
] | alex<agm003366105> | Ba2As4Rh5 | Fmmm | As-Ba-Rh | 11 | # generated using pymatgen
data_Ba2As4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79613787
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_chemical_formula_structural... | 0.085155 | null | null | 0 | 5,461.332637 | 108.88134 |
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33,
33,
33,
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1,
1,
1
] | alex<agm002136374> | BaAsRh | P2_13 | As-Ba-Rh | 12 | # generated using pymatgen
data_BaAsRh
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_cell_length_a 6.75891035
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_chemical_formula_structural ... | 0 | null | null | 0.000043 | 4,565.330104 | 55.414986 |
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56,
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45
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1,
1,
1
] | alex<agm003169579> | Ba2AsRh | Amm2 | As-Ba-Rh | 4 | # generated using pymatgen
data_Ba2AsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67488145
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_chemical_formula_structural ... | 0.040851 | null | null | 0.000004 | 3,877.807493 | 36.697136 |
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55,
55,
19,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-560956 | Cs2KCrF6 | Fm-3m | Cr-Cs-F-K | 10 | # generated using pymatgen
data_Cs2KCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49322156
_cell_length_b 6.49322156
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_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.287 | null | 0.015496 | 4,800.516784 | 30.160021 |
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55,
19,
24,
24,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004592183> | Cs2KCr2F7 | I4/mmm | Cr-Cs-F-K | 12 | # generated using pymatgen
data_Cs2KCr2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42167130
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_chemical_formula_structu... | 0.048884 | null | null | 0.036322 | 4,617.585473 | 37.344994 |
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004705553> | Cs4KCr3F12 | Im-3m | Cr-Cs-F-K | 20 | # generated using pymatgen
data_Cs4KCr3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72578414
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.046037 | null | null | 0.030984 | 4,664.095581 | 37.730282 |
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004938392> | CsK2CrF6 | P2_1/c | Cr-Cs-F-K | 20 | # generated using pymatgen
data_CsK2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27763789
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031807 | null | null | 0.015584 | 4,626.546663 | 20.700033 |
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55,
19,
19,
24,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005178171> | CsK2CrF5 | Immm | Cr-Cs-F-K | 9 | # generated using pymatgen
data_CsK2CrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54168045
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.043685 | null | null | 0.02273 | 4,792.424979 | 31.871672 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559653 | SrCa(CO3)2 | Pmc2_1 | C-Ca-O-Sr | 20 | # generated using pymatgen
data_SrCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31334800
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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_structura... | 0.008758 | 4.7863 | null | 0.000001 | 1,546.06973 | 61.524311 |
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1.225481883796945... | [
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12,
22,
22,
22,
22,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002161429> | Mg(TiGa)2 | P4/mbm | Ga-Mg-Ti | 10 | # generated using pymatgen
data_Mg(TiGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50307094
_cell_length_b 7.01253310
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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... | 0.089925 | null | null | 0.00002 | 1,658.185637 | 97.225746 |
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8,
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8,
8,
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8
] | [
1,
1,
1
] | alex<agm004945179> | SrCa(CO3)2 | C2/c | C-Ca-O-Sr | 20 | # generated using pymatgen
data_SrCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50030108
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_cell_angle_alpha 102.79658188
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_cell_angle_gamma 99.01183076
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.019768 | null | null | -0.000008 | 1,546.06973 | 64.007858 |
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19,
37,
37,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-555464 | KRb2NiF6 | Fm-3m | F-K-Ni-Rb | 10 | # generated using pymatgen
data_KRb2NiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26851551
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_cell_angle_alpha 119.70693389
_cell_angle_beta 119.70693389
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.002279 | 0 | null | 0.016923 | 4,092.172926 | 34.982475 |
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] | [
1,
1,
1
] | alex<agm004705380> | KRb4Ni3F12 | Im-3m | F-K-Ni-Rb | 20 | # generated using pymatgen
data_KRb4Ni3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42703589
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.043206 | null | null | 0.015918 | 3,743.582413 | 43.515713 |
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004937700> | K2RbNiF6 | P2_1/c | F-K-Ni-Rb | 20 | # generated using pymatgen
data_K2RbNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21249418
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_chemical_formula_structural ... | 0.011429 | null | null | 0.016826 | 3,968.649074 | 22.738331 |
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] | [
1,
1,
1
] | alex<agm004685346> | K3Rb3NiF8 | R-3m | F-K-Ni-Rb | 15 | # generated using pymatgen
data_K3Rb3NiF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56660693
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1,
1,
1
] | alex<agm004592064> | KRb2Ni2F7 | I4/mmm | F-K-Ni-Rb | 12 | # generated using pymatgen
data_KRb2Ni2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11107714
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_chemical_formula_structu... | 0.000944 | null | null | 0.021495 | 3,654.756715 | 51.936947 |
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] | [
1,
1,
1
] | alex<agm004497080> | K2RbNi3F12 | R-3m | F-K-Ni-Rb | 18 | # generated using pymatgen
data_K2RbNi3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19606924
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_chemical_formula_structura... | 0.051713 | null | null | 0.011194 | 2,962.548027 | 21.186506 |
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] | [
1,
1,
1
] | alex<agm004592063> | K2RbNi2F7 | I4/mmm | F-K-Ni-Rb | 12 | # generated using pymatgen
data_K2RbNi2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09916700
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22,
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] | [
1,
1,
1
] | mp-556185 | RbNaTiO3 | C2/c | Na-O-Rb-Ti | 12 | # generated using pymatgen
data_RbNaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58627156
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000164 | 3.4625 | null | -0.000001 | 3,058.337487 | 68.782349 |
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8,
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] | [
1,
1,
1
] | alex<agm002171896> | RbNaTiO3 | Cmcm | Na-O-Rb-Ti | 12 | # generated using pymatgen
data_RbNaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58790214
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_chemical_formula_structural... | 0 | null | null | -0 | 3,058.337487 | 70.688637 |
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] | [
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51,
51
] | [
1,
1,
1
] | alex<agm001214573> | CeMgSb2 | P4/mmm | Ce-Mg-Sb | 4 | # generated using pymatgen
data_CeMgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11518056
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069792 | null | null | 0.004749 | 3,124.177516 | 58.190269 |
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16,
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35,
35
] | [
1,
1,
1
] | mp-559864 | InSb2S4Br | C2/m | Br-In-S-Sb | 16 | # generated using pymatgen
data_InSb2S4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91280000
_cell_length_b 10.51330211
_cell_length_c 11.45243116
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.5308 | null | 0.000002 | 3,066.540983 | 17.450808 |
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16,
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] | [
1,
1,
1
] | alex<agm002237395> | InSb2S4Br | C2/m | Br-In-S-Sb | 8 | # generated using pymatgen
data_InSb2S4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85063818
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.022913 | null | null | 0 | 3,066.540983 | 17.539055 |
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9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561353 | NaZr2MnF11 | C2/m | F-Mn-Na-Zr | 15 | # generated using pymatgen
data_NaZr2MnF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82625152
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 4.2265 | null | 0.021642 | 1,913.723301 | 55.725342 |
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... | [
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83,
83,
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005031981> | BaNaBiO3 | P2_1/m | Ba-Bi-Na-O | 12 | # generated using pymatgen
data_BaNaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70984719
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_cell_angle_alpha 102.79938534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.077639 | null | null | 0.000032 | 3,846.744064 | 55.356804 |
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3.2343763388... | [
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56,
11,
83,
83,
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] | [
1,
1,
1
] | alex<agm004590833> | Ba7Na(BiO)2 | I4/mmm | Ba-Bi-Na-O | 12 | # generated using pymatgen
data_Ba7Na(BiO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40626140
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_cell_angle_alpha 99.06985742
_cell_angle_beta 99.06985742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.057971 | null | null | 0.000014 | 3,309.229404 | 23.09433 |
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673457> | Ba3NaBi2O9 | P-3m1 | Ba-Bi-Na-O | 15 | # generated using pymatgen
data_Ba3NaBi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13491111
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.057961 | null | null | 0.004051 | 3,549.724537 | 94.024025 |
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8,
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8,
8,
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8,
8
] | [
1,
1,
1
] | mp-560118 | YMoClO4 | C2/m | Cl-Mo-O-Y | 14 | # generated using pymatgen
data_YMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33738323
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098533 | 2.7874 | null | 0 | 2,901.251528 | 36.382286 |
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19,
62,
62,
46,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557232 | KSmPdO3 | C2/m | K-O-Pd-Sm | 12 | # generated using pymatgen
data_KSmPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94889800
_cell_length_b 6.91027608
_cell_length_c 7.53500669
_cell_angle_alpha 104.07527925
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.60227989
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.023086 | 0.735 | null | 0 | 4,719.667846 | 92.676651 |
[
-1.649796670333706,
4.226502025797774,
5.857502465150244,
4.469725103008302,
0.7789133013720431,
-0.753680534849756,
2.8692284534911408,
1.6805939239320478,
2.551910965150243,
-0.04930002081654511,
3.3248214032377694,
2.551910965150243,
0,
0,
3.3055915,
0.6922875799447089,
1.22882085... | [
5.852307913284171,
0,
-0.753680534849756,
-3.0323794806095745,
5.005415327169818,
-0.753680534849756,
0,
0,
6.611183
] | [
19,
19,
62,
62,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004582501> | K2Sm2PdO6 | C2/m | K-O-Pd-Sm | 11 | # generated using pymatgen
data_K2Sm2PdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90063914
_cell_length_b 5.90063914
_cell_length_c 6.61118300
_cell_angle_alpha 97.33835799
_cell_angle_beta 97.33835799
_cell_angle_gamma 119.56318113
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.047737 | null | null | 0.000004 | 4,119.163578 | 90.073219 |
[
4.517014060399001,
2.265628397224785,
5.1732044925,
2.1604451303990007,
0.8384238077752151,
1.7244014975000002,
0.19612379960099874,
3.9424760127752148,
1.7244014975000002,
2.5526927296009982,
5.3696806022247845,
5.1732044925,
1.7689767542793964,
3.3097272007516523,
5.1732044925,
4.125... | [
4.71313786,
0,
2.885964597094603e-16,
-3.8013675972395335e-16,
6.20810441,
3.8013675972395335e-16,
0,
0,
6.89760599
] | [
67,
67,
67,
67,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561877 | HoF3 | Pnma | F-Ho | 16 | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71313786
_cell_length_b 6.20810441
_cell_length_c 6.89760599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | 0 | 7.7482 | 65.468053 | null | 2,689.085873 | 55.656399 |
[
0,
0,
0,
-8.412539394727267e-16,
2.732036236651692,
2.7310445351177046,
2.3660127850000006,
1.366018118325846,
4.827940144882297,
-8.412539394727267e-16,
2.732036236651692,
5.683517356470674,
2.3660127850000006,
1.366018118325846,
1.875467323529328
] | [
4.732025570000001,
0,
1.340473746574993e-15,
-2.366012785000002,
4.0980543549775375,
2.897529983891965e-16,
0,
0,
7.55898468
] | [
58,
12,
12,
51,
51
] | [
1,
1,
1
] | alex<agm002343485> | Ce(MgSb)2 | P-3m1 | Ce-Mg-Sb | 5 | # generated using pymatgen
data_Ce(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73202557
_cell_length_b 4.73202557
_cell_length_c 7.55898468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.043874 | null | null | 0.010164 | 2,976.621183 | 48.815514 |
[
0,
0,
0,
2.176563035,
0,
1.3327604769775992e-16,
0,
0,
2.176563035,
-1.3327604769775992e-16,
2.176563035,
1.3327604769775992e-16
] | [
4.35312607,
0,
2.6655209539551985e-16,
-2.6655209539551985e-16,
4.35312607,
2.6655209539551985e-16,
0,
0,
4.35312607
] | [
67,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002147651> | HoF3 | Pm-3m | F-Ho | 4 | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35312607
_cell_length_b 4.35312607
_cell_length_c 4.35312607
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | 0.005451 | null | null | -0 | 2,689.085873 | 60.459553 |
[
1.794570244249617,
1.9282917029715034,
5.1869882775,
-7.696736688726609e-10,
1.9778642595531888,
1.7289960925000003,
1.658092522633588e-8,
3.507127639114174,
5.1869882775,
1.794570226899018,
0.39902832341051825,
1.7289960925000003,
1.7467896997632994e-8,
1.227837589262677,
6.460635267480... | [
3.58914049,
0,
2.1977147063843314e-16,
-1.7945702465200566,
3.906155962524692,
2.6321743053499017e-16,
0,
0,
6.91598437
] | [
67,
67,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003297010> | HoF3 | Cmcm | F-Ho | 8 | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58914049
_cell_length_b 4.29866686
_cell_length_c 6.91598437
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.67504571
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.031257 | null | null | 0.000065 | 2,689.085873 | 66.805748 |
[
1.9717155550000003,
1.1383705064446217,
1.745103655,
-8.12070081919932e-16,
2.2767410128892447,
5.235310965000001,
-8.12070081919932e-16,
2.2767410128892447,
0.5345699241800687,
1.9717155550000003,
1.1383705064446217,
4.024777234180069,
0,
0,
5.235310965,
0,
0,
1.745103655,
-8.12... | [
3.9434311100000006,
0,
1.1170831171950077e-15,
-1.9717155550000014,
3.4151115193338666,
2.414655143259797e-16,
0,
0,
6.98041462
] | [
67,
67,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002147652> | HoF3 | P6_3/mmc | F-Ho | 8 | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94343111
_cell_length_b 3.94343111
_cell_length_c 6.98041462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.084846 | null | null | -0 | 2,689.085873 | 66.98008 |
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