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<agm002179305> | NiPS4 | P-1 | Ni-P-S | 12 | # generated using pymatgen
data_NiPS4
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_cell_length_a 6.29903598
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_cell_angle_gamma 76.41500392
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_chemical_formula_structural N... | 0.037043 | null | null | 0.005598 | 1,717.39164 | 5.572714 |
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1,
1,
1
] | mp-554921 | Hg(BiS2)2 | C2/m | Bi-Hg-S | 14 | # generated using pymatgen
data_Hg(BiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10049471
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_cell_angle_gamma 74.32483352
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_chemical_formula_structura... | 0 | 1.1861 | null | null | 4,362.354963 | 19.850098 |
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] | [
1,
1,
1
] | alex<agm002233312> | TbNiP | P6_3/mmc | Ni-P-Tb | 6 | # generated using pymatgen
data_TbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91981570
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_cell_length_c 7.72697536
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 2,971.428485 | 118.922684 |
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] | [
1,
1,
1
] | alex<agm002233310> | TbNiP | P-6m2 | Ni-P-Tb | 3 | # generated using pymatgen
data_TbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78786598
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_cell_angle_alpha 120.00000000
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_chemical_formula_structural ... | 0.014733 | null | null | 0 | 2,971.428485 | 121.805023 |
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] | [
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1,
1
] | alex<agm002232441> | TbNiP2 | P4/nmm | Ni-P-Tb | 8 | # generated using pymatgen
data_TbNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74659764
_cell_length_b 3.74659764
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_cell_angle_alpha 90.00000000
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_chemical_formula_structural ... | 0.074936 | null | null | 0.000617 | 3,207.257601 | 111.92321 |
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] | [
1,
1,
1
] | alex<agm003632728> | TbNiP2 | I-4m2 | Ni-P-Tb | 4 | # generated using pymatgen
data_TbNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81221831
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_cell_angle_alpha 111.04976993
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016387 | null | null | 0.000045 | 3,207.257601 | 115.430664 |
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28,
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15
] | [
1,
1,
1
] | alex<agm003476140> | TbNi5P2 | Immm | Ni-P-Tb | 8 | # generated using pymatgen
data_TbNi5P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67205764
_cell_length_b 5.74113160
_cell_length_c 5.74113160
_cell_angle_alpha 68.50268354
_cell_angle_beta 71.34901251
_cell_angle_gamma 71.34901251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 2,427.969365 | 161.953873 |
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72,
72,
81
] | [
1,
1,
1
] | alex<agm001828838> | Hf3Tl | Pmm2 | Hf-Tl | 4 | # generated using pymatgen
data_Hf3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18137160
_cell_length_b 5.19506529
_cell_length_c 5.43773964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.078463 | null | null | -0.000009 | 3,677.368811 | 99.888893 |
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0,
5.42383196
] | [
24,
24,
8,
8
] | [
1,
1,
1
] | mp-1272524 | CrO | C2/c | Cr-O | 8 | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04780263
_cell_length_b 3.09771967
_cell_length_c 5.42383196
_cell_angle_alpha 92.12711761
_cell_angle_beta 92.29120943
_cell_angle_gamma 99.78687251
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | 0.049207 | 1.5811 | null | -0 | 3,252.916884 | 152.072083 |
[
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2.278022962120638,
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1.2283648861533285,
1.9559145683901784,
4.6434... | [
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6.2117061233842845,
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0,
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65,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm003426238> | TbNi3P2 | C2/m | Ni-P-Tb | 12 | # generated using pymatgen
data_TbNi3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75750070
_cell_length_b 6.85040333
_cell_length_c 7.34630267
_cell_angle_alpha 114.05509827
_cell_angle_beta 104.81749373
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.03481 | null | null | -0 | 2,702.388085 | 148.959457 |
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4.930378383... | [
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28,
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28,
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15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm003378539> | Tb3(NiP)4 | Immm | Ni-P-Tb | 11 | # generated using pymatgen
data_Tb3(NiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88350756
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_cell_length_c 11.77957256
_cell_angle_alpha 99.54756658
_cell_angle_beta 99.48798446
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0 | 2,946.970524 | 125.89624 |
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] | [
57,
57,
16,
16,
9,
9
] | [
1,
1,
1
] | mp-5394 | LaSF | P4/nmm | F-La-S | 6 | # generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05265000
_cell_length_b 4.05265000
_cell_length_c 7.02270100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | 0 | 1.4881 | null | -0 | 2,585.526531 | 84.044754 |
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] | [
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16,
16,
9,
9
] | [
1,
1,
1
] | alex<agm002149311> | LaSF | P6_3/mmc | F-La-S | 6 | # generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18559376
_cell_length_b 4.18559376
_cell_length_c 7.79510183
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.034231 | null | null | -0.000145 | 2,585.526531 | 98.152237 |
[
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4.14813036
] | [
57,
16,
9
] | [
1,
1,
1
] | alex<agm001262148> | LaSF | P-6m2 | F-La-S | 3 | # generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02861873
_cell_length_b 4.14813036
_cell_length_c 4.14813036
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.067942 | null | null | -0 | 2,585.526531 | 84.152351 |
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1.05980... | [
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16,
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16,
16,
9,
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9,
9
] | [
1,
1,
1
] | alex<agm001017842> | LaSF | Pnma | F-La-S | 12 | # generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23921679
_cell_length_b 6.98704495
_cell_length_c 9.25686768
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | 0.097687 | null | null | 0 | 2,585.526531 | 68.435005 |
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2.49659719051... | [
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1,
1,
1
] | alex<agm002149310> | LaSF | P6_3/mmc | F-La-S | 12 | # generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32423318
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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 ... | 0.069053 | null | null | 0.000045 | 2,585.526531 | 69.630257 |
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0,
10.16690372
] | [
40,
40,
7,
7,
17,
17
] | [
1,
1,
1
] | mp-542791 | ZrNCl | R-3m | Cl-N-Zr | 6 | # generated using pymatgen
data_ZrNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64779598
_cell_length_b 3.64779598
_cell_length_c 10.16690372
_cell_angle_alpha 79.66544167
_cell_angle_beta 79.66544167
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000037 | 1.7227 | null | null | 2,113.715022 | 25.697662 |
[
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3.2198678874110516,
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2.679446278911... | [
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10.17613784
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40,
40,
7,
7,
17,
17
] | [
1,
1,
1
] | mp-568592 | ZrNCl | R-3m | Cl-N-Zr | 6 | # generated using pymatgen
data_ZrNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64799250
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_cell_length_c 10.17613784
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_cell_angle_beta 79.67436010
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.7451 | 24.125365 | null | 2,113.715022 | 25.717081 |
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40,
40,
7,
17,
17
] | [
1,
1,
1
] | alex<agm002164346> | Zr2NCl2 | P-3m1 | Cl-N-Zr | 5 | # generated using pymatgen
data_Zr2NCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45158571
_cell_length_b 3.45158571
_cell_length_c 9.61945597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053056 | null | null | -0.000002 | 2,198.255578 | 27.35664 |
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0,
5.44988699
] | [
24,
24,
8,
8
] | [
1,
1,
1
] | mp-1273363 | CrO | Cccm | Cr-O | 8 | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03544901
_cell_length_b 3.03544901
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_cell_angle_alpha 91.04538216
_cell_angle_beta 91.04538216
_cell_angle_gamma 94.78459761
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | 0.005769 | 0 | null | 0.155514 | 3,252.916884 | 151.404846 |
[
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1.54329665278,
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4.70006534722,
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2.238319,
1.5184730454680002,
1.7548987640290004,
... | [
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58,
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58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-769656 | Ba2Ce2O5 | Pbam | Ba-Ce-O | 18 | # generated using pymatgen
data_Ba2Ce2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47663800
_cell_length_b 6.24336200
_cell_length_c 12.75001100
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.00537 | 0 | null | 0.01123 | 2,426.308312 | 81.465714 |
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2.26197556,
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8.95887152
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56,
56,
58,
58,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002177296> | Ba2Ce2O5 | P4mm | Ba-Ce-O | 9 | # generated using pymatgen
data_Ba2Ce2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52395112
_cell_length_b 4.52395112
_cell_length_c 8.95887152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045666 | null | null | 0.01078 | 2,426.308312 | 92.007187 |
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0,
7.109513240664867
] | [
60,
60,
52,
8,
8
] | [
1,
1,
1
] | mp-5459 | Nd2TeO2 | I4/mmm | Nd-O-Te | 5 | # generated using pymatgen
data_Nd2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07352637
_cell_length_b 4.07352637
_cell_length_c 7.10951324
_cell_angle_alpha 106.64758655
_cell_angle_beta 106.64758655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.31 | null | null | 3,426.91083 | 85.793571 |
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2.7969533174407495,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003492515> | Nd2TeO6 | P2_1/c | Nd-O-Te | 18 | # generated using pymatgen
data_Nd2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62283194
_cell_length_b 6.07603625
_cell_length_c 8.12564727
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.81413894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047027 | null | null | 0.000078 | 3,061.118137 | 109.771156 |
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0.958417009... | [
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60,
60,
52,
52,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003317710> | Nd2Te2O7 | C2/m | Nd-O-Te | 11 | # generated using pymatgen
data_Nd2Te2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95170550
_cell_length_b 5.95170550
_cell_length_c 5.97571448
_cell_angle_alpha 91.22972013
_cell_angle_beta 91.22972013
_cell_angle_gamma 96.97595753
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072256 | null | null | 0 | 3,356.483302 | 63.329849 |
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4.00505080330745,
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0.05221629267895805,
5.2484980474774785,
2.5649834019523334,
3.3996739789... | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003687708> | Nd6TeO12 | R-3 | Nd-O-Te | 19 | # generated using pymatgen
data_Nd6TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74911999
_cell_length_b 6.74911999
_cell_length_c 6.74911999
_cell_angle_alpha 98.58334414
_cell_angle_beta 98.58334414
_cell_angle_gamma 98.58334414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000111 | 2,872.581357 | 115.48555 |
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3.8044729129181984,
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7.275970450347... | [
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20,
15,
15,
15,
15,
15,
15,
15,
15,
44,
44
] | [
1,
1,
1
] | alex<agm003277731> | Ca2P4Ru | P2_1/c | Ca-P-Ru | 14 | # generated using pymatgen
data_Ca2P4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99560946
_cell_length_b 5.99818502
_cell_length_c 7.59819697
_cell_angle_alpha 91.86141300
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064568 | null | null | 0 | 5,114.883929 | 79.383911 |
[
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0.398977351668693,
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9.2866061222612,
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0,
10.8507532
] | [
40,
40,
35,
35,
7,
7
] | [
1,
1,
1
] | mp-541912 | ZrBrN | R-3m | Br-N-Zr | 6 | # generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68261953
_cell_length_b 3.68261953
_cell_length_c 10.85075320
_cell_angle_alpha 80.22996096
_cell_angle_beta 80.22996096
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016311 | 1.4709 | null | null | 4,296.997537 | 57.826408 |
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0.29018160335276,
1.8194893449999998,
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2.5541210252263336e-16,
0,
0,
9.58707557
] | [
40,
40,
35,
35,
7,
7
] | [
1,
1,
1
] | mp-570157 | ZrBrN | Pmmn | Br-N-Zr | 6 | # generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63897869
_cell_length_b 4.17119618
_cell_length_c 9.58707557
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.029009 | 1.7035 | 15.430056 | null | 4,296.997537 | 21.563204 |
[
2.9885902499999992,
5.253955595126,
2.6540590934310004,
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10.345512593431001,
2.9885902499999992,
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14.558967735266,
0.9961967499... | [
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-504821 | TlFeBr3 | Pnma | Br-Fe-Tl | 20 | # generated using pymatgen
data_TlFeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98478700
_cell_length_b 9.42848200
_cell_length_c 15.38290700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060277 | 0 | null | 0.027684 | 6,122.105479 | 13.997215 |
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0,
5.44084276
] | [
24,
24,
8,
8
] | [
1,
1,
1
] | mp-755073 | CrO | P4_2/mmc | Cr-O | 8 | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03730643
_cell_length_b 3.03730643
_cell_length_c 5.44084276
_cell_angle_alpha 89.73697391
_cell_angle_beta 89.73697391
_cell_angle_gamma 91.30366392
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | 0.005067 | 0 | null | -0 | 3,252.916884 | 150.728455 |
[
4.964941961327472,
6.1168361803273195,
8.583282363010557,
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5.981647541981318,
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4.912688711403831,
4.343411391941503,
1.6121788849545065,
4.60218637334286,
6.33157213008769... | [
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7.605674306191882,
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] | [
81,
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26,
26,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003720420> | TlFeBr3 | C2/m | Br-Fe-Tl | 10 | # generated using pymatgen
data_TlFeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77522610
_cell_length_b 7.96918647
_cell_length_c 7.96918647
_cell_angle_alpha 72.80511874
_cell_angle_beta 86.59544102
_cell_angle_gamma 86.59544102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026586 | null | null | 0.02281 | 6,122.105479 | 5.044661 |
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2.9944063307822... | [
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1,
1
] | alex<agm003317922> | Tl2Fe2Br7 | C2/m | Br-Fe-Tl | 11 | # generated using pymatgen
data_Tl2Fe2Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88689906
_cell_length_b 8.28028591
_cell_length_c 8.28028591
_cell_angle_alpha 102.56192437
_cell_angle_beta 96.00979015
_cell_angle_gamma 96.00979015
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.037017 | null | null | 0.019827 | 6,179.66963 | 5.75442 |
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35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003499579> | Tl(FeBr3)2 | C2/c | Br-Fe-Tl | 18 | # generated using pymatgen
data_Tl(FeBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88030068
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.038067 | null | null | 0.02608 | 6,025.014855 | 5.619288 |
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48,
14,
14,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-4666 | CdSiP2 | I-42d | Cd-P-Si | 8 | # generated using pymatgen
data_CdSiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73172600
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_cell_length_c 6.66308723
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.4257 | 74.875078 | 0 | 2,421.173827 | 71.729134 |
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12,
50,
79
] | [
1,
1,
1
] | mp-5549 | MgSnAu | F-43m | Au-Mg-Sn | 3 | # generated using pymatgen
data_MgSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61233025
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 66.765617 | 0.000026 | 1,173.755007 | 60.300659 |
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50,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003642350> | Mg5SnAu4 | P4/mmm | Au-Mg-Sn | 10 | # generated using pymatgen
data_Mg5SnAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29832819
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12,
50,
79,
79
] | [
1,
1,
1
] | alex<agm003437061> | Mg3SnAu2 | P4/mmm | Au-Mg-Sn | 6 | # generated using pymatgen
data_Mg3SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30348879
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_symmetry_Int_Tables_number 1
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50,
79,
79
] | [
1,
1,
1
] | alex<agm003613730> | MgSnAu2 | Amm2 | Au-Mg-Sn | 4 | # generated using pymatgen
data_MgSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55259429
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079184 | null | null | 0 | 1,110.017143 | 75.293221 |
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12,
50,
79,
79
] | [
1,
1,
1
] | alex<agm001127433> | MgSnAu2 | P4/mmm | Au-Mg-Sn | 4 | # generated using pymatgen
data_MgSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45521620
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078216 | null | null | -0 | 1,110.017143 | 70.541077 |
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79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003518924> | Mg2SnAu8 | C2/m | Au-Mg-Sn | 11 | # generated using pymatgen
data_Mg2SnAu8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35773664
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.099522 | null | null | -0.000369 | 1,026.918867 | 97.380653 |
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24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1310867 | Cr3O4 | P-1 | Cr-O | 14 | # generated using pymatgen
data_Cr3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80598565
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_cell_angle_alpha 118.27236944
_cell_angle_beta 116.84719925
_cell_angle_gamma 91.29083160
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099153 | 1.476 | null | 0.012774 | 3,052.699423 | 141.042786 |
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79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003771846> | MgSnAu6 | P4/mmm | Au-Mg-Sn | 8 | # generated using pymatgen
data_MgSnAu6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19763400
_cell_length_b 4.19763400
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05527 | null | null | -0.000338 | 1,044.590019 | 105.636719 |
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79,
79,
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79,
79,
79
] | [
1,
1,
1
] | alex<agm003567388> | Mg5SnAu3 | P6_3/mcm | Au-Mg-Sn | 18 | # generated using pymatgen
data_Mg5SnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00260335
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_cell_angle_alpha 120.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.091142 | null | null | -0.000067 | 1,012.589415 | 63.301414 |
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50,
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79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003721581> | MgSnAu3 | Pmmn | Au-Mg-Sn | 10 | # generated using pymatgen
data_MgSnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30476934
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073609 | null | null | -0.000198 | 1,080.490961 | 83.99012 |
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] | [
12,
12,
50,
79
] | [
1,
1,
1
] | alex<agm001127434> | Mg2SnAu | P4/mmm | Au-Mg-Sn | 4 | # generated using pymatgen
data_Mg2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28444615
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065528 | null | null | -0.000159 | 1,128.802443 | 59.22118 |
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50,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003642351> | Mg4SnAu5 | P4/mmm | Au-Mg-Sn | 10 | # generated using pymatgen
data_Mg4SnAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35948061
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046214 | null | null | 0.000039 | 1,018.834693 | 72.243988 |
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52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003676867> | GaAg5Te6 | C2/m | Ag-Ga-Te | 12 | # generated using pymatgen
data_GaAg5Te6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18645165
_cell_length_b 7.24259780
_cell_length_c 7.24259780
_cell_angle_alpha 118.14339244
_cell_angle_beta 100.78500476
_cell_angle_gamma 100.78500476
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.079281 | null | null | -0 | 3,374.636348 | 47.223881 |
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47,
47,
47,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003660133> | GaAg4Te5 | I4/m | Ag-Ga-Te | 10 | # generated using pymatgen
data_GaAg4Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83461889
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_cell_angle_alpha 80.49680464
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089272 | null | null | 0 | 3,390.756549 | 50.347187 |
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003376933> | Mn3(RhO3)4 | Im-3 | Mn-O-Rh | 19 | # generated using pymatgen
data_Mn3(RhO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51568689
_cell_length_b 6.51568689
_cell_length_c 6.51568689
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_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.085513 | null | null | 0.042218 | 4,796.328815 | 197.514069 |
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8,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003579411> | Mn3RhO6 | P2_1/c | Mn-O-Rh | 20 | # generated using pymatgen
data_Mn3RhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09482940
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088771 | null | null | 0.111564 | 3,211.042491 | 168.295242 |
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8,
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8,
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] | [
1,
1,
1
] | alex<agm002173421> | MnRhO4 | I4_1md | Mn-O-Rh | 12 | # generated using pymatgen
data_MnRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47038006
_cell_length_b 5.47038006
_cell_length_c 5.47038006
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_cell_angle_beta 108.08948553
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.034692 | null | null | 0.032297 | 4,300.966266 | 200.91864 |
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24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-756253 | Cr3O4 | C2/c | Cr-O | 14 | # generated using pymatgen
data_Cr3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84864041
_cell_length_b 5.84864041
_cell_length_c 6.13919715
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_cell_angle_beta 117.80395179
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082975 | 0.7244 | null | 0 | 3,052.699423 | 135.134552 |
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] | [
1,
1,
1
] | alex<agm003738572> | MnRhO4 | P2_1/c | Mn-O-Rh | 12 | # generated using pymatgen
data_MnRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46632516
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_cell_length_c 5.52308860
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_chemical_formula_structural ... | 0.034706 | null | null | 0.032422 | 4,300.966266 | 206.216949 |
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45,
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8,
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8,
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] | [
1,
1,
1
] | alex<agm002171767> | MnRhO3 | R-3 | Mn-O-Rh | 10 | # generated using pymatgen
data_MnRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25475648
_cell_length_b 5.25475648
_cell_length_c 5.57671108
_cell_angle_alpha 61.89206738
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039151 | null | null | 0.07149 | 4,596.402839 | 175.205582 |
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56,
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20,
52,
8,
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8,
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] | [
1,
1,
1
] | mp-550685 | Ba2CaTeO6 | Fm-3m | Ba-Ca-O-Te | 10 | # generated using pymatgen
data_Ba2CaTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01652129
_cell_length_b 6.01652129
_cell_length_c 6.01652129
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 2.9976 | null | -0.000001 | 2,535.737293 | 101.938606 |
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6.0130... | [
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56,
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20,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002174609> | Ba2CaTeO6 | R-3 | Ba-Ca-O-Te | 10 | # generated using pymatgen
data_Ba2CaTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01505347
_cell_length_b 6.01505347
_cell_length_c 6.01505347
_cell_angle_alpha 60.01989056
_cell_angle_beta 60.01989056
_cell_angle_gamma 60.01989056
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000277 | null | null | -0 | 2,535.737293 | 103.608337 |
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... | [
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19,
37,
37,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-554941 | KRb2BiF6 | Fm-3m | Bi-F-K-Rb | 10 | # generated using pymatgen
data_KRb2BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80899565
_cell_length_b 6.80899565
_cell_length_c 6.80899565
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038646 | 4.7967 | null | 0 | 5,125.638274 | 31.400455 |
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2.847403800733321,
4.756522064483367,
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37,
37,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362661> | KRb2BiF6 | R3 | Bi-F-K-Rb | 10 | # generated using pymatgen
data_KRb2BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76415378
_cell_length_b 6.76415378
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_cell_angle_alpha 60.13062844
_cell_angle_beta 60.13062844
_cell_angle_gamma 60.13062844
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004831 | null | null | 0 | 5,125.638274 | 22.426199 |
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6.560093437293... | [
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9,
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9
] | [
1,
1,
1
] | alex<agm004937939> | KRb2BiF6 | P2_1/c | Bi-F-K-Rb | 20 | # generated using pymatgen
data_KRb2BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65797837
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.50293328
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000015 | 5,125.638274 | 26.023235 |
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37,
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83,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004892395> | KRb2BiF8 | I-4m2 | Bi-F-K-Rb | 12 | # generated using pymatgen
data_KRb2BiF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21786956
_cell_length_b 6.21786956
_cell_length_c 7.37929902
_cell_angle_alpha 114.91699821
_cell_angle_beta 114.91699821
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.002197 | null | null | 0.000024 | 4,884.373287 | 35.758274 |
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] | [
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37,
37,
83,
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] | [
1,
1,
1
] | alex<agm001621792> | KRb2BiF | P4/mmm | Bi-F-K-Rb | 5 | # generated using pymatgen
data_KRb2BiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49576488
_cell_length_b 5.73220226
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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 ... | 0.075776 | null | null | 0.005554 | 5,911.93211 | 17.032297 |
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4.17629163132546... | [
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37,
83,
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9,
9,
9,
9,
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] | [
1,
1,
1
] | alex<agm004892394> | K2RbBiF8 | P2/m | Bi-F-K-Rb | 12 | # generated using pymatgen
data_K2RbBiF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78097223
_cell_length_b 5.98972063
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.52438835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061223 | null | null | -0.000214 | 4,875.199061 | 23.013496 |
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1.4833885218... | [
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] | [
24,
24,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002177210> | Cr3O4 | P-1 | Cr-O | 7 | # generated using pymatgen
data_Cr3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05610889
_cell_length_b 5.09623099
_cell_length_c 5.38812867
_cell_angle_alpha 102.32849111
_cell_angle_beta 98.47290594
_cell_angle_gamma 92.04784586
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089054 | null | null | 0.123628 | 3,052.699423 | 126.546005 |
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9,
9
] | [
1,
1,
1
] | alex<agm004957087> | K2RbBiF6 | P2_1/c | Bi-F-K-Rb | 20 | # generated using pymatgen
data_K2RbBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58160913
_cell_length_b 6.90131791
_cell_length_c 9.43373750
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.47092705
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005905 | null | null | 0.000024 | 5,138.736882 | 29.523808 |
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004904690> | Er2BiIO8 | Cmmm | Bi-Er-I-O | 12 | # generated using pymatgen
data_Er2BiIO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02492315
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013134 | null | null | -0.000067 | 3,712.467962 | 103.198936 |
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6.81844131
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56,
56,
30,
30,
16,
16,
8,
8
] | [
1,
1,
1
] | mp-548469 | BaZnSO | Cmcm | Ba-O-S-Zn | 8 | # generated using pymatgen
data_BaZnSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99171200
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_chemical_formula_structural ... | 0 | 2.2367 | null | 0 | 1,914.64567 | 57.993198 |
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56,
30,
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8
] | [
1,
1,
1
] | alex<agm005180343> | BaZnSO | P3m1 | Ba-O-S-Zn | 4 | # generated using pymatgen
data_BaZnSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06899497
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_chemical_formula_structural ... | 0.058646 | null | null | 0 | 1,914.64567 | 57.599621 |
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30,
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16,
16,
8,
8
] | [
1,
1,
1
] | alex<agm002176881> | BaZnSO | P6_3mc | Ba-O-S-Zn | 8 | # generated using pymatgen
data_BaZnSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10678651
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_chemical_formula_structural ... | 0.035437 | null | null | 0 | 1,914.64567 | 56.942116 |
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8,
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004874335> | BaZn(SO4)2 | P-3 | Ba-O-S-Zn | 12 | # generated using pymatgen
data_BaZn(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03999549
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_chemical_formula_structur... | 0 | null | null | 0.000027 | 1,439.13051 | 51.611401 |
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29,
29,
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16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-554994 | Ta2Tl3Cu3S8 | C2 | Cu-S-Ta-Tl | 16 | # generated using pymatgen
data_Ta2Tl3Cu3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59903595
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_chemical_formula_struct... | 0 | 1.8183 | null | null | 4,405.171477 | 21.942352 |
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29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-9815 | TaTl(CuS2)2 | Ama2 | Cu-S-Ta-Tl | 16 | # generated using pymatgen
data_TaTl(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59916126
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.003361 | 1.7972 | null | null | 3,926.963205 | 23.491684 |
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81,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004766150> | TaTl2CuS4 | Fddd | Cu-S-Ta-Tl | 16 | # generated using pymatgen
data_TaTl2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59371408
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_cell_angle_alpha 84.83145987
_cell_angle_beta 76.33313446
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.004668 | null | null | 0.00001 | 4,797.202146 | 19.856331 |
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73,
73,
81,
81,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182275> | TaTlCuS3 | Cmcm | Cu-S-Ta-Tl | 12 | # generated using pymatgen
data_TaTlCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49943468
_cell_length_b 7.75806061
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.095924 | null | null | 0.000373 | 4,382.089862 | 45.213791 |
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24,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-19399 | Cr2O3 | R-3c | Cr-O | 10 | # generated using pymatgen
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06978540
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_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0 | 0 | 203.304986 | 0 | 2,963.128724 | 197.129623 |
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39,
39,
39,
39,
6,
7,
7,
8
] | [
1,
1,
1
] | alex<agm004850312> | Y4CN2O | I4/mmm | C-N-O-Y | 8 | # generated using pymatgen
data_Y4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93634073
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_cell_angle_alpha 113.99047352
_cell_angle_beta 113.99047352
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082013 | null | null | 0.000012 | 2,314.198382 | 131.895279 |
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6,
6,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm004595795> | Y6C2NO3 | C2/m | C-N-O-Y | 12 | # generated using pymatgen
data_Y6C2NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05379249
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.00003 | 2,308.367253 | 111.935867 |
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7,
7,
8,
8
] | [
1,
1,
1
] | alex<agm004580853> | Y6C(NO)2 | C2/m | C-N-O-Y | 11 | # generated using pymatgen
data_Y6C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06370435
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_cell_angle_alpha 80.32022263
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_chemical_formula_structural ... | 0.061596 | null | null | 0 | 2,350.192268 | 101.179138 |
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... | [
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58,
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28,
28,
50,
50,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-542856 | CeNiSnH2 | P6_3/mmc | Ce-H-Ni-Sn | 10 | # generated using pymatgen
data_CeNiSnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36963441
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_cell_angle_alpha 90.00000000
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_chemical_formula_structural... | 0 | 0 | null | 0.000057 | 2,243.439928 | 61.896149 |
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... | [
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28,
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28,
50,
50,
50,
50,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-643790 | CeNiSnH | Pnma | Ce-H-Ni-Sn | 16 | # generated using pymatgen
data_CeNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36605200
_cell_length_b 7.23339189
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07566 | 0 | null | 0.002028 | 2,243.439928 | 65.956757 |
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3.910231293680266,
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0,
0,
4.51514618
] | [
58,
28,
50,
1
] | [
1,
1,
1
] | alex<agm005180553> | CeNiSnH | P-6m2 | Ce-H-Ni-Sn | 4 | # generated using pymatgen
data_CeNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74826534
_cell_length_b 4.51514618
_cell_length_c 4.51514618
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000002 | 2,243.439928 | 69.931206 |
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8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | mp-553919 | Ag6Mo2ClO7F3 | P3m1 | Ag-Cl-F-Mo-O | 19 | # generated using pymatgen
data_Ag6Mo2ClO7F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01988500
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 1.8453 | null | null | 2,029.3816 | 42.898632 |
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6.25028808
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55,
55,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-510557 | CsN3 | I4/mcm | Cs-N | 8 | # generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25028808
_cell_length_b 6.25028808
_cell_length_c 6.25028808
_cell_angle_alpha 98.34782191
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001123 | 4.2395 | 14.535118 | -0 | 4,678.806226 | 13.252718 |
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0,
6.33829512
] | [
55,
7,
7,
7
] | [
1,
1,
1
] | alex<agm002224494> | CsN3 | R-3m | Cs-N | 4 | # generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79284894
_cell_length_b 4.79284894
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_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | 0 | null | null | -0 | 4,678.806226 | 9.139439 |
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] | [
55,
7,
7,
7
] | [
1,
1,
1
] | alex<agm001280328> | CsN3 | I4/mmm | Cs-N | 4 | # generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82258165
_cell_length_b 4.82258165
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052445 | null | null | 0.000012 | 4,678.806226 | 7.882653 |
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3.9711597... | [
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24,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-753829 | Cr2O3 | R-3 | Cr-O | 10 | # generated using pymatgen
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12817461
_cell_length_b 5.12817461
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_cell_angle_alpha 62.92981687
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_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.062187 | 0 | null | 0.054958 | 2,963.128724 | 179.790665 |
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3.076647792042238,
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55,
55,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003297565> | CsN4 | P2_1/c | Cs-N | 10 | # generated using pymatgen
data_CsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69777281
_cell_length_b 5.49646215
_cell_length_c 8.98420915
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.76825889
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | 0 | null | null | -0.000001 | 4,369.005837 | 7.354987 |
[
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3.81787... | [
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19,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-8704 | K3SbSe4 | R3c | K-Sb-Se | 16 | # generated using pymatgen
data_K3SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18526315
_cell_length_b 8.18526315
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_cell_angle_alpha 92.00302238
_cell_angle_beta 92.00302238
_cell_angle_gamma 92.00302238
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.4318 | null | -0 | 3,349.469026 | 13.144149 |
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19,
19,
19,
51,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002155470> | K3SbSe4 | I-43m | K-Sb-Se | 8 | # generated using pymatgen
data_K3SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06382030
_cell_length_b 7.06382030
_cell_length_c 7.06382030
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.002826 | null | null | -0 | 3,349.469026 | 12.169562 |
[
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3.6042261169107763,
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8.24070701961749... | [
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19,
19,
19,
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51,
51,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003414428> | K2SbSe3 | C2/c | K-Sb-Se | 12 | # generated using pymatgen
data_K2SbSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30964926
_cell_length_b 7.96624913
_cell_length_c 7.96624913
_cell_angle_alpha 65.48376912
_cell_angle_beta 83.48862200
_cell_angle_gamma 83.48862200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079185 | null | null | 0.000027 | 3,266.831396 | 13.886527 |
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9.... | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003368598> | Pr5(BiO6)2 | C2/m | Bi-O-Pr | 19 | # generated using pymatgen
data_Pr5(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39640862
_cell_length_b 7.31387655
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_cell_angle_alpha 105.66223460
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.014965 | null | null | 0.000133 | 3,642.342686 | 103.413078 |
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83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002301453> | PrBiO4 | C2/c | Bi-O-Pr | 12 | # generated using pymatgen
data_PrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38936021
_cell_length_b 5.78762962
_cell_length_c 6.88021053
_cell_angle_alpha 112.07425272
_cell_angle_beta 110.09359240
_cell_angle_gamma 96.56701087
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011942 | null | null | -0 | 4,162.248474 | 70.498337 |
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59,
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83,
83,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002175636> | Pr2Bi2O7 | C2/m | Bi-O-Pr | 11 | # generated using pymatgen
data_Pr2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93746405
_cell_length_b 6.27662737
_cell_length_c 6.27662737
_cell_angle_alpha 106.49668129
_cell_angle_beta 95.74462408
_cell_angle_gamma 95.74462408
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.07406 | null | null | -0.000003 | 4,234.428575 | 71.717522 |
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64,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002174292> | Na4GdO5 | I4/m | Gd-Na-O | 10 | # generated using pymatgen
data_Na4GdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74995582
_cell_length_b 5.93680709
_cell_length_c 5.93680709
_cell_angle_alpha 80.79110862
_cell_angle_beta 66.41913558
_cell_angle_gamma 66.41913558
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098215 | null | null | 0.028455 | 1,741.927256 | 53.856071 |
[
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1.2121449838581... | [
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] | [
55,
55,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-754202 | CsClO3 | Pmn2_1 | Cl-Cs-O | 10 | # generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70577876
_cell_length_b 6.53688291
_cell_length_c 6.87625787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069737 | 5.3706 | null | null | 4,042.451682 | 18.690004 |
[
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] | [
55,
17,
8,
8,
8
] | [
1,
1,
1
] | mp-760386 | CsClO3 | R3m | Cl-Cs-O | 5 | # generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79005783
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067489 | 5.4658 | null | -0.000002 | 4,042.451682 | 20.592373 |
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-3.2450935813166394e-16,
5.29964,
3.2450935813166394e-16,
0,
0,
7.313979
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-755749 | Cr2O3 | Pbcn | Cr-O | 20 | # generated using pymatgen
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13669900
_cell_length_b 5.29964000
_cell_length_c 7.31397900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.046676 | 2.3438 | null | -0 | 2,963.128724 | 197.54541 |
[
3.180177023796174,
4.60234581,
1.1334193983204865,
1.7965009850421554,
1.53411527,
5.006468147110682,
4.725154562300097,
4.60234581,
4.792972845239838,
0.2515234465382329,
1.53411527,
1.3469147001913302,
4.231683245613657,
5.815512506239948,
4.046947584263547,
4.231683245613657,
3.38... | [
4.97667800883833,
0,
-1.734963384568832,
-3.7574987098571554e-16,
6.13646108,
3.7574987098571554e-16,
0,
0,
7.87485093
] | [
55,
55,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-779389 | CsClO3 | P2_1/m | Cl-Cs-O | 10 | # generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27042901
_cell_length_b 6.13646108
_cell_length_c 7.87485093
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.21951393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063725 | 5.377 | null | null | 4,042.451682 | 13.057741 |
[
5.2596015,
2.4129568322918855,
4.17936383,
1.7532004999999997,
4.825913664583769,
-1.8029080199137108e-15,
3.506401,
6.141684806033486e-33,
8.35872766,
0,
0,
0,
1.7532004999999997,
4.908258229442563,
4.179363829999999,
5.2596015,
6.073564363159109,
-2.1609944000312917,
5.2596015,... | [
7.012802,
0,
4.2941027611770784e-16,
-4.4325297917204907e-16,
7.238870496875656,
-4.1793638300000024,
0,
0,
8.35872766
] | [
55,
55,
25,
25,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-540609 | CsMnI3 | P6_3/mmc | Cs-I-Mn | 10 | # generated using pymatgen
data_CsMnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01280200
_cell_length_b 8.35872766
_cell_length_c 8.35872766
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017024 | 0 | null | -0.023567 | 4,790.629623 | 8.546241 |
[
2.931442805,
2.931442805,
2.9314428050000005,
0,
0,
0,
-1.7949910240133943e-16,
2.931442805,
1.7949910240133943e-16,
0,
0,
2.931442805,
2.931442805,
0,
1.7949910240133943e-16
] | [
5.86288561,
0,
3.5899820480267886e-16,
-3.5899820480267886e-16,
5.86288561,
3.5899820480267886e-16,
0,
0,
5.86288561
] | [
55,
25,
53,
53,
53
] | [
1,
1,
1
] | alex<agm001107076> | CsMnI3 | Pm-3m | Cs-I-Mn | 5 | # generated using pymatgen
data_CsMnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86288561
_cell_length_b 5.86288561
_cell_length_c 5.86288561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074922 | null | null | 0.024808 | 4,790.629623 | 9.183324 |
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