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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17,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558223 | TbMoClO4 | C2/m | Cl-Mo-O-Tb | 14 | # generated using pymatgen
data_TbMoClO4
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_cell_length_a 6.34860614
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_chemical_formula_structural ... | 0.072534 | 2.748 | null | -0.000002 | 3,065.989225 | 37.24419 |
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8,
8,
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8,
8,
8,
8,
8
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1,
1,
1
] | mp-555257 | Mg2BiPO6 | Cmcm | Bi-Mg-O-P | 20 | # generated using pymatgen
data_Mg2BiPO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33654700
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_chemical_formula_structural... | 0.000785 | 3.6043 | null | 0.000007 | 3,859.34475 | 87.945396 |
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47,
32,
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16,
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16,
16
] | [
1,
1,
1
] | mp-558500 | K2Ag2GeS4 | Fddd | Ag-Ge-K-S | 18 | # generated using pymatgen
data_K2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42097800
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 1.688 | null | -0 | 2,286.271287 | 14.16235 |
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8,
8,
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8
] | [
1,
1,
1
] | mp-561187 | NdGa3(BO3)4 | R32 | B-Ga-Nd-O | 20 | # generated using pymatgen
data_NdGa3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09527783
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.01395 | 4.339 | null | 0.000001 | 1,744.771152 | 132.037918 |
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12.536813547884002,
1.02924325,
0.34295020601,... | [
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6,
6,
6,
16,
16,
16,
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7,
7,
7,
7
] | [
1,
1,
1
] | mp-556012 | NaCSN | Pnma | C-N-Na-S | 16 | # generated using pymatgen
data_NaCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11697300
_cell_length_b 5.79366500
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059687 | 4.0388 | null | 0.000006 | 697.755902 | 15.632999 |
[
3.078767385,
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1.02625579... | [
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6,
6,
6,
16,
16,
16,
16,
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7,
7,
7
] | [
1,
1,
1
] | mp-6633 | NaCSN | Pnma | C-N-Na-S | 16 | # generated using pymatgen
data_NaCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10502318
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.1826 | 17.840357 | null | 697.755902 | 18.462654 |
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57,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | mp-568083 | LaNi2B2C | I4/mmm | B-C-La-Ni | 6 | # generated using pymatgen
data_LaNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77840800
_cell_length_b 3.77840800
_cell_length_c 5.58913044
_cell_angle_alpha 109.75591867
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | 0 | 2,262.435371 | 144.304001 |
[
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1... | [
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57,
57,
28,
28,
5,
5,
6,
6
] | [
1,
1,
1
] | alex<agm002137570> | LaNiBC | P4/nmm | B-C-La-Ni | 8 | # generated using pymatgen
data_LaNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82014265
_cell_length_b 3.82014265
_cell_length_c 7.65432048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070463 | null | null | -0 | 2,478.327712 | 126.060287 |
[
1.8676362316416084,
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2.421913881289936e-10,
3.435016509014195,
3.709519532... | [
3.7352725,
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0,
6.63168758
] | [
39,
39,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002242081> | YSiNi2 | Cmcm | Ni-Si-Y | 8 | # generated using pymatgen
data_YSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73527250
_cell_length_b 5.38803277
_cell_length_c 6.63168758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.28112987
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031339 | null | null | -0 | 1,857.344253 | 118.9394 |
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1.30967... | [
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34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-560882 | SeO2 | Pmc2_1 | O-Se | 12 | # generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66273300
_cell_length_b 5.21633500
_cell_length_c 7.93591800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | 0.010188 | 3.4194 | null | -0.000003 | 1,496.261676 | 10.809129 |
[
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34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170450> | SeO2 | Cc | O-Se | 12 | # generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38194115
_cell_length_b 7.10256168
_cell_length_c 8.30668906
_cell_angle_alpha 114.87249278
_cell_angle_beta 104.62803606
_cell_angle_gamma 91.50345313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024841 | null | null | 0 | 1,496.261676 | 7.324059 |
[
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34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170446> | SeO2 | P2_12_12_1 | O-Se | 12 | # generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44242483
_cell_length_b 5.57811459
_cell_length_c 8.12775270
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | 0.006754 | null | null | 0 | 1,496.261676 | 15.904232 |
[
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34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
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] | [
1,
1,
1
] | alex<agm002170448> | SeO2 | P4_12_12 | O-Se | 12 | # generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20863816
_cell_length_b 5.20863816
_cell_length_c 7.17816001
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | 0.028648 | null | null | 0 | 1,496.261676 | 11.57937 |
[
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] | [
66,
81,
34,
34
] | [
1,
1,
1
] | mp-568062 | DyTlSe2 | R-3m | Dy-Se-Tl | 4 | # generated using pymatgen
data_DyTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18737038
_cell_length_b 4.18737038
_cell_length_c 8.14102119
_cell_angle_alpha 75.09736602
_cell_angle_beta 75.09736602
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.2525 | null | -0 | 4,063.025995 | 31.635384 |
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1.2064810546366729,
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66,
66,
81,
81,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002315291> | DyTlSe2 | P6_3/mmc | Dy-Se-Tl | 8 | # generated using pymatgen
data_DyTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17937297
_cell_length_b 4.17937297
_cell_length_c 15.65179153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.004949 | null | null | 0.000051 | 4,063.025995 | 35.628529 |
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8.25927917
] | [
66,
81,
34,
34
] | [
1,
1,
1
] | alex<agm005111392> | DyTlSe2 | R3m | Dy-Se-Tl | 4 | # generated using pymatgen
data_DyTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17446652
_cell_length_b 4.17446652
_cell_length_c 8.25927917
_cell_angle_alpha 75.36184485
_cell_angle_beta 75.36184485
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017653 | null | null | -0.000066 | 4,063.025995 | 37.09132 |
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34,
34,
34,
34
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1,
1,
1
] | alex<agm003575241> | Dy3TlSe6 | Cmc2_1 | Dy-Se-Tl | 20 | # generated using pymatgen
data_Dy3TlSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94443848
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_chemical_formula_structural... | 0.082124 | null | null | -0 | 3,208.430444 | 32.59634 |
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35,
35,
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35,
35,
35
] | [
1,
1,
1
] | mp-567780 | RbSn2Br5 | I4/mcm | Br-Rb-Sn | 16 | # generated using pymatgen
data_RbSn2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53904000
_cell_length_b 8.53904000
_cell_length_c 9.73425386
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_chemical_formula_structura... | 0.001268 | 2.3883 | null | 0.000001 | 5,051.671369 | 10.859453 |
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37,
37,
50,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-569028 | Rb2SnBr6 | Fm-3m | Br-Rb-Sn | 9 | # generated using pymatgen
data_Rb2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78109353
_cell_length_b 7.78109353
_cell_length_c 7.78109353
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.3166 | null | -0.000002 | 5,881.880132 | 8.414402 |
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39,
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14,
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28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002357030> | YSiNi2 | Pmmn | Ni-Si-Y | 8 | # generated using pymatgen
data_YSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02043425
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_cell_length_c 5.96650869
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048083 | null | null | 0.000001 | 1,857.344253 | 120.862114 |
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50,
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35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003350212> | Rb3Sn2Br7 | I4/mmm | Br-Rb-Sn | 12 | # generated using pymatgen
data_Rb3Sn2Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88721320
_cell_length_b 5.88721320
_cell_length_c 15.10857543
_cell_angle_alpha 101.23480386
_cell_angle_beta 101.23480386
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_chemical_formula_structu... | 0.021238 | null | null | 0 | 5,486.063637 | 8.667865 |
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1.5420785869... | [
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35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003733799> | RbSnBr4 | C2/c | Br-Rb-Sn | 12 | # generated using pymatgen
data_RbSnBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28666255
_cell_length_b 8.66838060
_cell_length_c 9.19202516
_cell_angle_alpha 112.95696365
_cell_angle_beta 107.42344421
_cell_angle_gamma 101.86249621
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.097947 | null | null | 0.001732 | 5,551.980951 | 6.612358 |
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50,
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35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003507491> | RbSn2Br7 | Cmmm | Br-Rb-Sn | 10 | # generated using pymatgen
data_RbSn2Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71100561
_cell_length_b 9.70061734
_cell_length_c 9.70061734
_cell_angle_alpha 98.78724687
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084657 | null | null | 0 | 5,386.484803 | 8.42135 |
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50,
50,
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35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003353892> | Rb2Sn3Br8 | C2/m | Br-Rb-Sn | 13 | # generated using pymatgen
data_Rb2Sn3Br8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75102567
_cell_length_b 8.92538314
_cell_length_c 9.49723117
_cell_angle_alpha 118.02741352
_cell_angle_beta 106.15409408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.003944 | null | null | 0.000033 | 5,149.733996 | 7.885939 |
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3.66765675762940... | [
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35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003571186> | Rb3SnBr6 | P2_1/c | Br-Rb-Sn | 20 | # generated using pymatgen
data_Rb3SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16451646
_cell_length_b 8.65165586
_cell_length_c 11.69502666
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.98878753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042476 | null | null | 0.002404 | 5,893.694062 | 6.518402 |
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3.8780137523081515... | [
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58,
58,
74,
74,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002139669> | Ce2W2C3 | C2/m | C-Ce-W | 7 | # generated using pymatgen
data_Ce2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34618060
_cell_length_b 5.78782154
_cell_length_c 6.34325050
_cell_angle_alpha 113.89160552
_cell_angle_beta 105.29323373
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0.000356 | 3,608.130036 | 163.43248 |
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3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
7
] | [
1,
1,
1
] | mp-557964 | Li9S3N | Pm-3m | Li-N-S | 13 | # generated using pymatgen
data_Li9S3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49828933
_cell_length_b 5.49828933
_cell_length_c 5.49828933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008783 | 2.4272 | null | null | 2,117.140603 | 42.016186 |
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16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm001034676> | LiSN | P2_1/c | Li-N-S | 12 | # generated using pymatgen
data_LiSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81732076
_cell_length_b 6.57418559
_cell_length_c 7.77491134
_cell_angle_alpha 98.61309697
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | 0.060085 | null | null | 0 | 1,286.871825 | 14.676763 |
[
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26,
26,
26,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-561511 | FeAsS | P2_1/c | As-Fe-S | 12 | # generated using pymatgen
data_FeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67173600
_cell_length_b 5.73963800
_cell_length_c 5.76262332
_cell_angle_alpha 112.07751251
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.7373 | 142.736611 | 0.000006 | 2,517.535908 | 137.552887 |
[
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] | [
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26,
33,
33,
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16
] | [
1,
1,
1
] | alex<agm002183208> | FeAsS | Pmn2_1 | As-Fe-S | 6 | # generated using pymatgen
data_FeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19935566
_cell_length_b 4.88000743
_cell_length_c 5.69739900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0.067845 | null | null | 0.017925 | 2,517.535908 | 127.26651 |
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] | [
39,
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28,
28
] | [
1,
1,
1
] | alex<agm003192850> | YSiNi2 | R-3m | Ni-Si-Y | 4 | # generated using pymatgen
data_YSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00346767
_cell_length_b 4.00346767
_cell_length_c 5.28381575
_cell_angle_alpha 67.73799870
_cell_angle_beta 67.73799870
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030313 | null | null | -0.000008 | 1,857.344253 | 114.551872 |
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27,
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27,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-5603 | NbCoTe2 | Cmce | Co-Nb-Te | 16 | # generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37525600
_cell_length_b 7.79508800
_cell_length_c 8.60677626
_cell_angle_alpha 116.92642598
_cell_angle_beta 90.00000000
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_chemical_formula_structural ... | 0.000474 | 0 | null | 0.0013 | 5,471.6443 | 42.340427 |
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52
] | [
1,
1,
1
] | mp-571471 | NbCoTe2 | P2_1/c | Co-Nb-Te | 16 | # generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37169300
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_chemical_formula_structural ... | 0 | 0 | null | 0.002497 | 5,471.6443 | 45.069412 |
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51,
51,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556275 | Rb2Al2Sb2O7 | P-3m1 | Al-O-Rb-Sb | 13 | # generated using pymatgen
data_Rb2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74799576
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 3.5936 | null | 0 | 3,383.000691 | 21.711315 |
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17,
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17,
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] | [
1,
1,
1
] | mp-568252 | Rb2Hg2PdCl8 | C2/m | Cl-Hg-Pd-Rb | 13 | # generated using pymatgen
data_Rb2Hg2PdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84403307
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_chemical_formula_structu... | 0 | 1.8952 | null | null | 3,685.529511 | 8.0223 |
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] | [
1,
1,
1
] | alex<agm004679161> | Rb3Hg2PdCl9 | P-3m1 | Cl-Hg-Pd-Rb | 15 | # generated using pymatgen
data_Rb3Hg2PdCl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40227942
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.062989 | null | null | -0.000045 | 3,796.628487 | 22.4464 |
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17,
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1,
1,
1
] | alex<agm005068008> | RbHgPdCl5 | C2/c | Cl-Hg-Pd-Rb | 16 | # generated using pymatgen
data_RbHgPdCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91684318
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051347 | null | null | 0.000039 | 3,952.473467 | 8.450575 |
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] | [
1,
1,
1
] | alex<agm004931966> | Rb2HgPdCl6 | I4/mmm | Cl-Hg-Pd-Rb | 10 | # generated using pymatgen
data_Rb2HgPdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53058682
_cell_length_b 7.54437570
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_chemical_formula_structu... | 0.031505 | null | null | -0 | 4,079.959621 | 13.378374 |
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17,
17
] | [
1,
1,
1
] | alex<agm004679160> | Rb3HgPd2Cl9 | P-3m1 | Cl-Hg-Pd-Rb | 15 | # generated using pymatgen
data_Rb3HgPd2Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24932490
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.05328 | null | null | 0 | 4,390.271252 | 23.763727 |
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33,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557871 | CuAsPbO4 | P-1 | As-Cu-O-Pb | 14 | # generated using pymatgen
data_CuAsPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95579374
_cell_length_b 5.95708771
_cell_length_c 8.21500885
_cell_angle_alpha 78.13907461
_cell_angle_beta 75.92890834
_cell_angle_gamma 84.24268426
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.8171 | null | null | 1,952.726763 | 42.101181 |
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] | [
1,
1,
1
] | alex<agm004677440> | Cs3KFe2F9 | P-3m1 | Cs-F-Fe-K | 15 | # generated using pymatgen
data_Cs3KFe2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33078465
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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_structura... | 0.064763 | null | null | 0.033098 | 4,284.097099 | 38.151196 |
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39,
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28,
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28,
28
] | [
1,
1,
1
] | alex<agm002242080> | YSiNi2 | P6_3/mmc | Ni-Si-Y | 8 | # generated using pymatgen
data_YSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98095682
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_cell_length_c 9.32594285
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012661 | null | null | 0.000004 | 1,857.344253 | 120.740608 |
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] | [
1,
1,
1
] | alex<agm004592184> | CsK2Fe2F7 | I4/mmm | Cs-F-Fe-K | 12 | # generated using pymatgen
data_CsK2Fe2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32768615
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9
] | [
1,
1,
1
] | alex<agm004938120> | CsTl2MoF6 | P2_1/c | Cs-F-Mo-Tl | 20 | # generated using pymatgen
data_CsTl2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40720207
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.01362 | 5,500.092668 | 29.099478 |
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] | [
1,
1,
1
] | alex<agm004497953> | Cs2TlMo3F12 | R-3m | Cs-F-Mo-Tl | 18 | # generated using pymatgen
data_Cs2TlMo3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04197704
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.024281 | 4,858.821724 | 24.600924 |
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5.0181213236... | [
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8
] | [
1,
1,
1
] | mp-558917 | LiMoIO6 | P2_1 | I-Li-Mo-O | 18 | # generated using pymatgen
data_LiMoIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41968832
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.2334 | null | null | 3,667.404377 | 38.477779 |
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9,
9,
9
] | [
1,
1,
1
] | alex<agm004892431> | K2NaMoF8 | P-1 | F-K-Mo-Na | 12 | # generated using pymatgen
data_K2NaMoF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94382871
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1,
1,
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] | alex<agm005072119> | KNaMoF6 | P-31c | F-K-Mo-Na | 18 | # generated using pymatgen
data_KNaMoF6
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1,
1,
1
] | mp-555821 | Na4Cu(AsO4)2 | P-1 | As-Cu-Na-O | 15 | # generated using pymatgen
data_Na4Cu(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
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1,
1,
1
] | alex<agm004975563> | NaCu(AsO3)2 | C2/c | As-Cu-Na-O | 20 | # generated using pymatgen
data_NaCu(AsO3)2
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1,
1,
1
] | alex<agm004589318> | NaCu2As2O7 | R32 | As-Cu-Na-O | 12 | # generated using pymatgen
data_NaCu2As2O7
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] | alex<agm004957402> | CsTl2BiF6 | P2_1/c | Bi-Cs-F-Tl | 20 | # generated using pymatgen
data_CsTl2BiF6
_symmetry_space_group_name_H-M 'P 1'
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1,
1,
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] | alex<agm003330275> | Y3Si3Ni2 | Cmcm | Ni-Si-Y | 16 | # generated using pymatgen
data_Y3Si3Ni2
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] | [
1,
1,
1
] | mp-560675 | K6Cu(SiO4)2 | P-1 | Cu-K-O-Si | 17 | # generated using pymatgen
data_K6Cu(SiO4)2
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24,
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9,
9,
9,
9,
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] | [
1,
1,
1
] | mp-560936 | Rb2NaCrF6 | Fm-3m | Cr-F-Na-Rb | 10 | # generated using pymatgen
data_Rb2NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07538651
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] | [
1,
1,
1
] | alex<agm004685364> | Rb3Na3CrF8 | C2/m | Cr-F-Na-Rb | 15 | # generated using pymatgen
data_Rb3Na3CrF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02505876
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] | [
1,
1,
1
] | alex<agm004676921> | Rb3Na2CrF9 | P-3m1 | Cr-F-Na-Rb | 15 | # generated using pymatgen
data_Rb3Na2CrF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12256845
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] | [
1,
1,
1
] | alex<agm004705405> | Rb4NaCr3F12 | Im-3m | Cr-F-Na-Rb | 20 | # generated using pymatgen
data_Rb4NaCr3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40507732
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] | [
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1,
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] | alex<agm005071597> | RbNaCrF6 | P-31c | Cr-F-Na-Rb | 18 | # generated using pymatgen
data_RbNaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74024395
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] | [
1,
1,
1
] | mp-561294 | SrLi2Nb2O7 | I4/mmm | Li-Nb-O-Sr | 12 | # generated using pymatgen
data_SrLi2Nb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01301600
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_chemical_formula_structu... | 0.026749 | 1.447 | null | -0 | 5,039.472505 | 100.052048 |
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] | [
1,
1,
1
] | alex<agm002284532> | SrLi2Nb2O7 | Imm2 | Li-Nb-O-Sr | 12 | # generated using pymatgen
data_SrLi2Nb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99801863
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-756684 | Sr2Li2Nb3O10 | Fmm2 | Li-Nb-O-Sr | 17 | # generated using pymatgen
data_Sr2Li2Nb3O10
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_cell_length_a 4.03692794
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_chemical_formula_struct... | 0.013132 | 0 | null | 0.000002 | 4,964.280642 | 110.869774 |
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1,
1,
1
] | alex<agm003221132> | Sr2Li2Nb3O10 | I4/mmm | Li-Nb-O-Sr | 17 | # generated using pymatgen
data_Sr2Li2Nb3O10
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1,
1,
1
] | alex<agm003662742> | Y(Si2Ni3)2 | P-6m2 | Ni-Si-Y | 11 | # generated using pymatgen
data_Y(Si2Ni3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70034924
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_chemical_formula_structur... | 0 | null | null | 0 | 1,575.216506 | 157.77124 |
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] | [
1,
1,
1
] | mp-756854 | Sr2LiNb3O10 | C2 | Li-Nb-O-Sr | 16 | # generated using pymatgen
data_Sr2LiNb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98187785
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1,
1,
1
] | alex<agm004709636> | SrLi3Nb4O12 | Im-3 | Li-Nb-O-Sr | 20 | # generated using pymatgen
data_SrLi3Nb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71462052
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] | [
1,
1,
1
] | mp-558217 | CsAg(NO3)2 | C2/m | Ag-Cs-N-O | 20 | # generated using pymatgen
data_CsAg(NO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67702470
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_symmetry_Int_Tables_number 1
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] | [
1,
1,
1
] | alex<agm004945015> | CsAg(NO3)2 | C2/c | Ag-Cs-N-O | 20 | # generated using pymatgen
data_CsAg(NO3)2
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_cell_length_a 6.87071268
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] | [
1,
1,
1
] | mp-556450 | PrB2ClO4 | P-1 | B-Cl-O-Pr | 16 | # generated using pymatgen
data_PrB2ClO4
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_cell_length_a 4.25151700
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_chemical_formula_structural ... | 0.076553 | 5.0695 | null | -0.000005 | 2,157.55201 | 59.738365 |
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55,
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81,
23,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | mp-557533 | Cs2TlVF6 | Fm-3m | Cs-F-Tl-V | 10 | # generated using pymatgen
data_Cs2TlVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65509811
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.009596 | 5,144.716117 | 24.747229 |
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] | [
1,
1,
1
] | alex<agm005097417> | CsTlVF6 | Cm | Cs-F-Tl-V | 9 | # generated using pymatgen
data_CsTlVF6
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_cell_length_a 5.23104065
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.00583 | 4,918.377582 | 19.263163 |
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] | [
1,
1,
1
] | alex<agm004677314> | CsTl3V2F9 | P-3m1 | Cs-F-Tl-V | 15 | # generated using pymatgen
data_CsTl3V2F9
_symmetry_space_group_name_H-M 'P 1'
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_chemical_formula_structura... | 0.079288 | null | null | 0.016943 | 5,285.760083 | 37.360809 |
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] | [
1,
1,
1
] | alex<agm004498035> | Cs2TlV3F12 | R-3m | Cs-F-Tl-V | 18 | # generated using pymatgen
data_Cs2TlV3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68282452
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] | [
1,
1,
1
] | alex<agm004498036> | CsTl2V3F12 | R-3m | Cs-F-Tl-V | 18 | # generated using pymatgen
data_CsTl2V3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69073378
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.007577 | null | null | 0.018176 | 4,678.6948 | 20.744871 |
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81,
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6
] | [
1,
1,
1
] | mp-1025524 | Zr2TlC | P6_3/mmc | C-Tl-Zr | 8 | # generated using pymatgen
data_Zr2TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38975185
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000177 | 4,535.283646 | 106.860901 |
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] | [
1,
1,
1
] | alex<agm005178160> | CsTl2VF5 | Immm | Cs-F-Tl-V | 9 | # generated using pymatgen
data_CsTl2VF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24030873
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0,
0,
9.15446721
] | [
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51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-560411 | CdSb6(S2I)4 | P-1 | Cd-I-S-Sb | 19 | # generated using pymatgen
data_CdSb6(S2I)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63133943
_cell_length_b 9.13677031
_cell_length_c 9.15446721
_cell_angle_alpha 93.43771256
_cell_angle_beta 95.50830408
_cell_angle_gamma 109.58312742
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.000924 | 1.5565 | null | null | 3,312.236147 | 8.616918 |
[
0,
0,
0,
0,
0,
5.0853628,
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4.760179972337804,
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2.03029662... | [
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48,
51,
51,
16,
16,
16,
16,
53,
53
] | [
1,
1,
1
] | alex<agm002181450> | CdSbS2I | C2/m | Cd-I-S-Sb | 10 | # generated using pymatgen
data_CdSbS2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06059325
_cell_length_b 7.03884589
_cell_length_c 10.17072560
_cell_angle_alpha 92.46727653
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.76468545
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.04354 | null | null | -0.000089 | 2,900.691179 | 19.505772 |
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0,
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11,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677273> | K3NaFe2F9 | P-3m1 | F-Fe-K-Na | 15 | # generated using pymatgen
data_K3NaFe2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94943088
_cell_length_b 5.94943088
_cell_length_c 7.25673711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.044875 | null | null | 0.040524 | 2,999.956766 | 45.232487 |
[
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2.1747155608849615,
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5.8476883746911... | [
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19,
11,
11,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-560767 | KNaTiO3 | C2/c | K-Na-O-Ti | 12 | # generated using pymatgen
data_KNaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51106080
_cell_length_b 5.84843063
_cell_length_c 6.29388355
_cell_angle_alpha 62.31487040
_cell_angle_beta 86.73258649
_cell_angle_gamma 82.95350111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.542 | null | null | 2,491.806257 | 59.67527 |
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0.5294433735494655,
4.14303036,... | [
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19,
19,
11,
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22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002171862> | KNaTiO3 | Cmcm | K-Na-O-Ti | 12 | # generated using pymatgen
data_KNaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52404048
_cell_length_b 5.88155812
_cell_length_c 6.28613482
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00305 | null | null | -0.000005 | 2,491.806257 | 48.552113 |
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48,
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48,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5966 | Cd2SnO4 | Pbam | Cd-O-Sn | 14 | # generated using pymatgen
data_Cd2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24936900
_cell_length_b 5.66476900
_cell_length_c 10.12710300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.3998 | null | -0.000087 | 1,261.757183 | 141.375885 |
[
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48,
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48,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-675857 | Cd2SnO4 | Imma | Cd-O-Sn | 14 | # generated using pymatgen
data_Cd2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56178200
_cell_length_b 6.58507000
_cell_length_c 6.65816718
_cell_angle_alpha 119.63749139
_cell_angle_beta 119.52227438
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000338 | 0.2204 | null | -0.000001 | 1,261.757183 | 123.404633 |
[
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0.5033388280674095,
1.3103152488266496,
5.0230410038723... | [
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0,
5.925602579575804
] | [
48,
48,
50,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003455051> | Cd2SnO4 | C2/m | Cd-O-Sn | 7 | # generated using pymatgen
data_Cd2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34775342
_cell_length_b 5.78476427
_cell_length_c 5.92560258
_cell_angle_alpha 113.53780049
_cell_angle_beta 106.40840071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.066865 | null | null | -0 | 1,261.757183 | 107.100174 |
[
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5.45800... | [
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] | [
55,
55,
55,
55,
14,
14,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-573721 | Cs2SiAs2 | Ibam | As-Cs-Si | 10 | # generated using pymatgen
data_Cs2SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52214000
_cell_length_b 7.74002200
_cell_length_c 8.92386360
_cell_angle_alpha 115.70068745
_cell_angle_beta 111.43420339
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 1.0347 | null | -0.000001 | 5,008.170792 | 19.230677 |
[
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0,
0,
0,
2.4423152759692157,
1.4567521504742695,
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] | [
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0,
0,
7.79945122
] | [
40,
40,
81,
6
] | [
1,
1,
1
] | alex<agm003616311> | Zr2TlC | R-3m | C-Tl-Zr | 4 | # generated using pymatgen
data_Zr2TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39241117
_cell_length_b 3.39241117
_cell_length_c 7.79945122
_cell_angle_alpha 77.43907925
_cell_angle_beta 77.43907925
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019374 | null | null | -0.000001 | 4,535.283646 | 107.525635 |
[
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9.0521... | [
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14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm003630688> | CsSiAs2 | Cmce | As-Cs-Si | 16 | # generated using pymatgen
data_CsSiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06444397
_cell_length_b 9.20499155
_cell_length_c 10.23332675
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 109.23300652
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.09327 | null | null | -0 | 4,584.087697 | 22.661604 |
[
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] | [
50,
50,
50,
50,
15,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002378970> | Sn4PSe3 | I4/mmm | P-Se-Sn | 8 | # generated using pymatgen
data_Sn4PSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93921559
_cell_length_b 5.93921559
_cell_length_c 7.30990263
_cell_angle_alpha 113.96913793
_cell_angle_beta 113.96913793
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051995 | null | null | 0.000001 | 1,841.650295 | 33.287228 |
[
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0,
0,
0,
2.8567822265815277,
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] | [
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0,
7.10614779
] | [
50,
50,
15,
34
] | [
1,
1,
1
] | alex<agm001939482> | Sn2PSe | R-3m | P-Se-Sn | 4 | # generated using pymatgen
data_Sn2PSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10274202
_cell_length_b 4.10274202
_cell_length_c 7.10614779
_cell_angle_alpha 73.22132122
_cell_angle_beta 73.22132122
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060828 | null | null | -0.000215 | 1,980.292893 | 34.616966 |
[
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2.2588624812411604,
1.3515746116900904,
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0,
7.85062134
] | [
50,
50,
15,
34
] | [
1,
1,
1
] | alex<agm005109906> | Sn2PSe | R3m | P-Se-Sn | 4 | # generated using pymatgen
data_Sn2PSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96260014
_cell_length_b 3.96260014
_cell_length_c 7.85062134
_cell_angle_alpha 75.38190662
_cell_angle_beta 75.38190662
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096203 | null | null | -0.000215 | 1,980.292893 | 30.968229 |
[
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4.1280025257478075,
3.844214275759296,
5.021064965928384,
5.017571111231684,... | [
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] | [
50,
15,
15,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002177965> | Sn(PSe3)2 | R3 | P-Se-Sn | 9 | # generated using pymatgen
data_Sn(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49892083
_cell_length_b 6.49892083
_cell_length_c 8.26710630
_cell_angle_alpha 66.85502718
_cell_angle_beta 66.85502718
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0 | 2,148.49438 | 7.137424 |
[
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0.2943980712321234,
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... | [
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] | [
40,
40,
22,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003462721> | Zr2TiSe4 | C2/m | Se-Ti-Zr | 7 | # generated using pymatgen
data_Zr2TiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64408506
_cell_length_b 6.53289855
_cell_length_c 7.43188137
_cell_angle_alpha 115.98306234
_cell_angle_beta 104.19162733
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.029463 | null | null | 0.006094 | 2,107.548223 | 63.761112 |
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15,
76,
76
] | [
1,
1,
1
] | mp-569310 | Sr(POs)2 | I4/mmm | Os-P-Sr | 5 | # generated using pymatgen
data_Sr(POs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08347600
_cell_length_b 4.08347600
_cell_length_c 6.36443153
_cell_angle_alpha 108.71158199
_cell_angle_beta 108.71158199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | -0.000037 | 7,624.09156 | 109.564232 |
[
2.03128681,
0,
1.7800227166801952,
-1.243804445008369e-16,
2.03128681,
7.162841783319806,
2.03128681,
0,
5.679379209186035,
-1.243804445008369e-16,
2.03128681,
3.263485290813965,
2.03128681,
2.03128681,
4.47143225,
0,
0,
4.47143225
] | [
4.06257362,
0,
2.487608890016738e-16,
-2.487608890016738e-16,
4.06257362,
2.487608890016738e-16,
0,
0,
8.9428645
] | [
38,
38,
15,
15,
76,
76
] | [
1,
1,
1
] | alex<agm001061830> | SrPOs | P4/nmm | Os-P-Sr | 6 | # generated using pymatgen
data_SrPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06257362
_cell_length_b 4.06257362
_cell_length_c 8.94286450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.082515 | null | null | 0 | 6,968.114022 | 91.459381 |
[
1.1467808924095273,
1.1467808924095273,
3.5797201969345958,
4.683447987590473,
4.683447987590473,
6.841928403065404,
1.7683335475904727,
4.061895332409527,
8.790544496934595,
4.683447987590473,
4.683447987590473,
3.579720196934596,
1.1467808924095273,
1.1467808924095273,
6.84192840306540... | [
5.83022888,
0,
3.569985568094229e-16,
-3.569985568094229e-16,
5.83022888,
3.569985568094229e-16,
0,
0,
10.4216486
] | [
60,
60,
60,
60,
60,
60,
60,
60,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-569275 | Nd2WC2 | P4_2/mnm | C-Nd-W | 20 | # generated using pymatgen
data_Nd2WC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83022888
_cell_length_b 5.83022888
_cell_length_c 10.42164860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0 | 3,418.633677 | 135.958817 |
[
1.1609647258834475,
1.0068900869363278,
4.199252149478123,
1.4432788923556752,
4.349740235094156,
-1.1544435143255651,
0.3005130654872062,
1.7269015516720552,
1.0899488991810289,
2.303730552751916,
3.629728770358429,
1.9548597359715292,
0,
0,
0,
0.3364131133512402,
3.8855407579455616... | [
3.280773161260667,
0,
-0.9042990689253015,
-0.6765295430215446,
5.356630322030484,
-2.4429745459221395,
0,
0,
6.39208225
] | [
60,
60,
74,
74,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002202073> | Nd2W2C3 | C2/m | C-Nd-W | 7 | # generated using pymatgen
data_Nd2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40312053
_cell_length_b 5.92615434
_cell_length_c 6.39208225
_cell_angle_alpha 114.34537852
_cell_angle_beta 105.41012184
_cell_angle_gamma 90.02943386
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000145 | 3,602.072375 | 161.34697 |
[
4.682961902905866,
1.285822030684817,
-1.613074457733339,
1.865458654167898,
1.309116408558026,
3.1283157848325814e-8,
0.03385275063548715,
3.9433391711462615,
3.1604615949587345,
2.818005393424411,
3.943339223670817,
-1.633472422077737,
4.666614725996679,
1.3091163560334707,
1.633472420... | [
5.585308714617706,
0,
-3.1604616275316526,
-3.6859973098143217,
5.252455579704288,
-0.09656777622645495,
0,
0,
6.41749103
] | [
40,
40,
40,
40,
40,
40,
81,
81,
6
] | [
1,
1,
1
] | alex<agm003494789> | Zr6Tl2C | Fm-3m | C-Tl-Zr | 9 | # generated using pymatgen
data_Zr6Tl2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41749103
_cell_length_b 6.41749103
_cell_length_c 6.41749103
_cell_angle_alpha 90.86219596
_cell_angle_beta 119.50346567
_cell_angle_gamma 119.50346567
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.096143 | null | null | 0.000039 | 4,220.630875 | 100.055351 |
[
0.23760435527095786,
0.14141316869547854,
5.5754740128660565,
1.1213594470496728,
0.6673909342826201,
1.466821411347792,
2.0262649274354105,
1.2059566150561183,
3.9399559275631324,
2.6994411650037473,
1.6066057729239522,
0.8103022661233557
] | [
2.7466563141035327,
0,
0.5907950212851287,
1.3097893088560435,
2.4142437478869465,
0.5907950212851286,
0,
0,
6.68011694
] | [
25,
25,
45,
7
] | [
1,
1,
1
] | alex<agm005125341> | Mn2RhN | R3m | Mn-N-Rh | 4 | # generated using pymatgen
data_Mn2RhN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80947676
_cell_length_b 2.80947676
_cell_length_c 6.68011694
_cell_angle_alpha 77.86085788
_cell_angle_beta 77.86085788
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043727 | null | null | 0.111474 | 4,532.969105 | 224.333542 |
[
3.1505736954423447,
1.8748408862709958,
5.43183033994855,
0.9122853892176823,
0.5428820630754422,
2.4532471519216115,
0,
0,
0,
2.031429542330013,
1.208861474673219,
3.942538745935081
] | [
2.750797866211417,
0,
0.5903037359350815,
1.312061218448609,
2.417722949346438,
0.5903037359350815,
0,
0,
6.70447002
] | [
25,
25,
45,
7
] | [
1,
1,
1
] | alex<agm001994259> | Mn2RhN | R-3m | Mn-N-Rh | 4 | # generated using pymatgen
data_Mn2RhN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81342272
_cell_length_b 2.81342272
_cell_length_c 6.70447002
_cell_angle_alpha 77.88837553
_cell_angle_beta 77.88837553
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023897 | null | null | 0.117143 | 4,532.969105 | 227.812744 |
[
1.1301747499999997,
3.816092009484,
1.4414347504200005,
1.13017475,
0.20355900948400002,
2.50913024958,
3.390524249999999,
7.0215069905159995,
5.391999750420001,
3.3905242499999995,
3.4089739905160004,
6.459695249580001,
1.13017475,
1.05699103047,
7.3706718351900005,
3.3905242499999995... | [
4.520699,
0,
2.76812978012932e-16,
-4.4240769752641855e-16,
7.225066,
4.4240769752641855e-16,
0,
0,
7.90113
] | [
59,
59,
59,
59,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-570042 | PrAlPt | Pnma | Al-Pr-Pt | 12 | # generated using pymatgen
data_PrAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52069900
_cell_length_b 7.22506600
_cell_length_c 7.90113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000042 | 6,168.664033 | 106.461273 |
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