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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
2.3688765,
0.937185098003638,
4.6462724074327895,
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3.084907578496834,
2.931473047955333,
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2.1877412973797044,
6.331296794597395,
2.3688765,... | [
3.158502,
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5.304721220374925,
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6.81617009
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68,
68,
5,
5,
5,
5,
5,
5,
42,
42
] | [
1,
1,
1
] | mp-5426 | ErB3Mo | P2_1/m | B-Er-Mo | 10 | # generated using pymatgen
data_ErB3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15850200
_cell_length_b 5.41759700
_cell_length_c 6.81617009
_cell_angle_alpha 101.71633027
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0 | 3,693.277115 | 223.633041 |
[
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6.154700171670028,
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32,
32,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-541609 | Y2Ge5Ir3 | Ibam | Ge-Ir-Y | 20 | # generated using pymatgen
data_Y2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04842800
_cell_length_b 8.39675476
_cell_length_c 8.39675476
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_cell_angle_gamma 68.88969368
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000005 | 5,726.159171 | 124.267342 |
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0.8383769592072783,
2.9231747561918793,
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0.83837695920... | [
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39,
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32,
32,
32,
32,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm003365182> | Y2Ge4Ir5 | Fmmm | Ge-Ir-Y | 11 | # generated using pymatgen
data_Y2Ge4Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56609656
_cell_length_b 5.56609656
_cell_length_c 7.99527062
_cell_angle_alpha 100.29292946
_cell_angle_beta 100.29292946
_cell_angle_gamma 119.12243539
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.083218 | null | null | -0.000035 | 6,827.942336 | 160.23407 |
[
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3.7400791477610036,
4.48603079033847,
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0,
2.589123445
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0,
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39,
39,
32,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002152857> | Y2GeIr3 | R-3m | Ge-Ir-Y | 6 | # generated using pymatgen
data_Y2GeIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17824689
_cell_length_b 5.17824689
_cell_length_c 5.17824689
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_cell_angle_beta 65.10062757
_cell_angle_gamma 65.10062757
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061637 | null | null | 0.000079 | 7,070.283436 | 158.956039 |
[
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1.9336302900000002,
1.973... | [
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39,
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39,
39,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002278214> | Y2GeIr2 | C2/c | Ge-Ir-Y | 10 | # generated using pymatgen
data_Y2GeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50048488
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[
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5.407835032074633,
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5.22076659027... | [
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39,
39,
39,
32,
32,
32,
32,
77,
77
] | [
1,
1,
1
] | alex<agm002214347> | Y2Ge2Ir | C2/m | Ge-Ir-Y | 10 | # generated using pymatgen
data_Y2Ge2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30463598
_cell_length_b 5.69743964
_cell_length_c 9.47996574
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029576 | null | null | 0.000001 | 4,827.2368 | 101.332611 |
[
2.2297141899999997,
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39,
39,
39,
39,
32,
32,
32,
32,
77,
77
] | [
1,
1,
1
] | alex<agm002980787> | Y2Ge2Ir | P4/mbm | Ge-Ir-Y | 10 | # generated using pymatgen
data_Y2Ge2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45942838
_cell_length_b 6.69255877
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072 | null | null | 0.000001 | 4,827.2368 | 99.499107 |
[
0,
0,
0,
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0,
0,
4.077847
] | [
71,
78,
78,
78
] | [
1,
1,
1
] | mp-790 | LuPt3 | Pm-3m | Lu-Pt | 4 | # generated using pymatgen
data_LuPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07784700
_cell_length_b 4.07784700
_cell_length_c 4.07784700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0 | 0 | null | 0.000105 | 7,719.079502 | 196.734787 |
[
0,
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0,
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] | [
39,
32,
32,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002152183> | YGe2Ir3 | P6/mmm | Ge-Ir-Y | 6 | # generated using pymatgen
data_YGe2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86215388
_cell_length_b 5.60092031
_cell_length_c 5.60092031
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027026 | null | null | 0.000011 | 7,097.249354 | 167.167618 |
[
0,
0,
0,
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1.5206419248441605,
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0,
0,
5.957191209589371
] | [
39,
32,
32,
77,
77
] | [
1,
1,
1
] | alex<agm002152182> | Y(GeIr)2 | I4/mmm | Ge-Ir-Y | 5 | # generated using pymatgen
data_Y(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16780730
_cell_length_b 4.16780730
_cell_length_c 5.95719121
_cell_angle_alpha 110.47588520
_cell_angle_beta 110.47588520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.005299 | null | null | 0.00003 | 6,474.956486 | 145.573425 |
[
2.10682986,
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3... | [
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0,
10.22819119
] | [
39,
39,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002152181> | Y(GeIr)2 | P4/nmm | Ge-Ir-Y | 10 | # generated using pymatgen
data_Y(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21365972
_cell_length_b 4.21365972
_cell_length_c 10.22819119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000006 | 6,474.956486 | 143.731354 |
[
2.0438585,
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2.043858499999999,
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2... | [
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30,
30,
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30,
30,
30,
30,
30,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | mp-542953 | CaZn3Ni2 | P6/mmm | Ca-Ni-Zn | 18 | # generated using pymatgen
data_CaZn3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08771700
_cell_length_b 9.02417783
_cell_length_c 9.02417783
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | -0.000003 | 1,721.918631 | 78.535912 |
[
0,
0,
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1.5301407634340474,
2.650281544999999,
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3.0602815268... | [
3.9541856,
0,
2.4212403691372784e-16,
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4.590422290302142,
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0,
0,
5.300563089999999
] | [
20,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm002260339> | CaZn3Ni2 | P6/mmm | Ca-Ni-Zn | 6 | # generated using pymatgen
data_CaZn3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95418560
_cell_length_b 5.30056309
_cell_length_c 5.30056309
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.014171 | null | null | 0.000008 | 1,721.918631 | 84.90271 |
[
4.3442046383668025,
2.660444218121567,
2.901847945595073,
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0.020301133980449068,
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3.4560213875225423,
2.1165098984829367,
5.845947785068555,
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0.5403618689446869,
5.726122662764667,
2.842133340858075,
0.28213688244102003,
7.88082917... | [
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1.443314798983287,
2.1743978734465426,
4.261542042161538,
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] | [
20,
20,
20,
30,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003585943> | Ca3ZnNi8 | R3m | Ca-Ni-Zn | 12 | # generated using pymatgen
data_Ca3ZnNi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99718964
_cell_length_b 4.99718964
_cell_length_c 8.65088625
_cell_angle_alpha 73.21235846
_cell_angle_beta 73.21235846
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026685 | null | null | -0.008507 | 1,539.932832 | 105.127327 |
[
0,
0,
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5.457866848453876,
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3.907984184754462,
2.2788274748906012,
3.810658359045572,
2.341462757710195,
0,
4.334733904100889,... | [
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1.869457850941534,
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6.265551235909901,
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] | [
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm003386200> | Ca(Zn5Ni)2 | Fmmm | Ca-Ni-Zn | 13 | # generated using pymatgen
data_Ca(Zn5Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04228758
_cell_length_b 6.75376179
_cell_length_c 6.80000996
_cell_angle_alpha 82.04465721
_cell_angle_beta 68.23775703
_cell_angle_gamma 68.08104311
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.022363 | null | null | 0 | 1,822.388581 | 77.926811 |
[
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1.1541114823757492,
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3.214342549899214,
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] | [
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2.5044423399499915e-16,
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3.987052403721443,
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0,
0,
5.82687391
] | [
20,
20,
30,
28
] | [
1,
1,
1
] | alex<agm003191788> | Ca2ZnNi | Amm2 | Ca-Ni-Zn | 4 | # generated using pymatgen
data_Ca2ZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09006473
_cell_length_b 4.28784071
_cell_length_c 5.82687391
_cell_angle_alpha 111.58842012
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023289 | null | null | -0.00005 | 1,628.090693 | 40.146317 |
[
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20,
20,
20,
20,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm003629403> | Ca2ZnNi | P2_1/m | Ca-Ni-Zn | 8 | # generated using pymatgen
data_Ca2ZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11858377
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_cell_length_c 8.34355419
_cell_angle_alpha 109.00708458
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012182 | null | null | -0.000007 | 1,628.090693 | 39.420441 |
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30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm003444842> | Ca(Zn2Ni)2 | I4/mmm | Ca-Ni-Zn | 7 | # generated using pymatgen
data_Ca(Zn2Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04062235
_cell_length_b 5.20547296
_cell_length_c 5.20547296
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_symmetry_Int_Tables_number 1
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78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002219710> | LuPt7 | Fm-3m | Lu-Pt | 8 | # generated using pymatgen
data_LuPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69528847
_cell_length_b 5.69528847
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_symmetry_Int_Tables_number 1
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[
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0,
5.64797882
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20,
30,
30,
28
] | [
1,
1,
1
] | alex<agm003173813> | CaZn2Ni | R-3m | Ca-Ni-Zn | 4 | # generated using pymatgen
data_CaZn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19897965
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_cell_angle_alpha 68.17801384
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058905 | null | null | 0.00003 | 1,727.916446 | 63.584255 |
[
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20,
20,
30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm002203854> | CaZn2Ni | Cmcm | Ca-Ni-Zn | 8 | # generated using pymatgen
data_CaZn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00950925
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021168 | null | null | 0.000102 | 1,727.916446 | 61.480907 |
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20,
30,
30,
28
] | [
1,
1,
1
] | alex<agm003173814> | CaZn2Ni | R3m | Ca-Ni-Zn | 4 | # generated using pymatgen
data_CaZn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24094393
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_cell_length_c 5.60899980
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_chemical_formula_structural ... | 0.053394 | null | null | 0.000005 | 1,727.916446 | 61.371819 |
[
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20,
30,
30,
30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm003719595> | CaZn3Ni | Cmcm | Ca-Ni-Zn | 10 | # generated using pymatgen
data_CaZn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84105791
_cell_length_b 5.84882975
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076703 | null | null | -0 | 1,766.071952 | 60.650105 |
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30,
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30,
30,
30,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003335223> | Ca2Zn3Ni4 | Cmce | Ca-Ni-Zn | 18 | # generated using pymatgen
data_Ca2Zn3Ni4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39349722
_cell_length_b 7.00935927
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_cell_angle_alpha 90.00000000
_cell_angle_beta 109.50275687
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.055391 | null | null | -0.000001 | 1,653.55529 | 86.98465 |
[
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... | [
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20,
20,
20,
30,
30,
30,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003382080> | Ca3(ZnNi)4 | I-43m | Ca-Ni-Zn | 11 | # generated using pymatgen
data_Ca3(ZnNi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42469086
_cell_length_b 6.42469086
_cell_length_c 6.42469086
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.017036 | null | null | 0.000002 | 1,669.716186 | 62.786991 |
[
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2.69410... | [
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] | [
20,
20,
30,
30,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003312761> | Ca2Zn2Ni3 | C2/m | Ca-Ni-Zn | 7 | # generated using pymatgen
data_Ca2Zn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18540824
_cell_length_b 5.50341547
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_cell_angle_alpha 65.23189509
_cell_angle_beta 70.85510496
_cell_angle_gamma 67.65048886
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.074688 | null | null | 0 | 1,635.193469 | 72.386551 |
[
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20,
20,
20,
20,
30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm003405939> | Ca2Zn2Ni | Ibam | Ca-Ni-Zn | 10 | # generated using pymatgen
data_Ca2Zn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02287802
_cell_length_b 6.28509558
_cell_length_c 7.63184278
_cell_angle_alpha 114.31593929
_cell_angle_beta 113.24032553
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.075058 | null | null | -0.000025 | 1,694.043477 | 34.087845 |
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30,
30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm003476063> | CaZn5Ni2 | Immm | Ca-Ni-Zn | 8 | # generated using pymatgen
data_CaZn5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86742058
_cell_length_b 6.29871040
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_cell_angle_alpha 70.82087935
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_cell_angle_gamma 72.12141155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073901 | null | null | 0.000164 | 1,770.000731 | 75.870354 |
[
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] | [
20,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002141607> | CaZnNi4 | F-43m | Ca-Ni-Zn | 6 | # generated using pymatgen
data_CaZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89080878
_cell_length_b 4.89080878
_cell_length_c 4.89080878
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047112 | null | null | 0.016446 | 1,576.892829 | 120.597794 |
[
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] | [
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72,
72,
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72,
81
] | [
1,
1,
1
] | alex<agm001193750> | Hf5Tl | Cmmm | Hf-Tl | 6 | # generated using pymatgen
data_Hf5Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39265981
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018399 | null | null | 0.000001 | 3,326.723806 | 114.219368 |
[
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] | [
71,
71,
71,
78
] | [
1,
1,
1
] | alex<agm001281841> | Lu3Pt | Immm | Lu-Pt | 4 | # generated using pymatgen
data_Lu3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58848432
_cell_length_b 5.12173935
_cell_length_c 6.25107600
_cell_angle_alpha 114.18401970
_cell_angle_beta 106.68018967
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082023 | null | null | 0.000047 | 4,725.733869 | 86.68264 |
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... | [
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] | [
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30,
30,
30,
30,
30,
30,
30,
28
] | [
1,
1,
1
] | alex<agm003510793> | Ca2Zn7Ni | P-4m2 | Ca-Ni-Zn | 10 | # generated using pymatgen
data_Ca2Zn7Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06181404
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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... | 0.057261 | null | null | -0.000018 | 1,806.923737 | 50.66983 |
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30,
30,
30,
28,
28
] | [
1,
1,
1
] | alex<agm003310634> | Ca2Zn3Ni2 | C2/m | Ca-Ni-Zn | 7 | # generated using pymatgen
data_Ca2Zn3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02306023
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000323 | null | null | 0.000004 | 1,699.331691 | 59.838161 |
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55,
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53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003445672> | Cs2TeI4 | I4/mmm | Cs-I-Te | 7 | # generated using pymatgen
data_Cs2TeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07036630
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53,
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53,
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] | [
1,
1,
1
] | alex<agm003523668> | Cs(TeI4)2 | C2/m | Cs-I-Te | 11 | # generated using pymatgen
data_Cs(TeI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24736784
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_chemical_formula_structu... | 0.095697 | null | null | 0 | 4,931.8329 | 4.655955 |
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53,
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] | [
1,
1,
1
] | alex<agm004477897> | Cs2TeI7 | I4/mmm | Cs-I-Te | 10 | # generated using pymatgen
data_Cs2TeI7
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_cell_length_a 8.86732669
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_chemical_formula_structural... | 0.067811 | null | null | 0.000982 | 5,058.814203 | 6.766372 |
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8,
8,
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8,
8,
8
] | [
1,
1,
1
] | mp-510278 | GdTiO3 | Pnma | Gd-O-Ti | 20 | # generated using pymatgen
data_GdTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41547764
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_chemical_formula_structural ... | 0.020657 | 0 | null | null | 2,323.295085 | 163.750504 |
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8,
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1,
1,
1
] | alex<agm002177405> | GdTi2O6 | C2/m | Gd-O-Ti | 9 | # generated using pymatgen
data_GdTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79828994
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_chemical_formula_structural ... | 0.068507 | null | null | 0.050879 | 1,973.313114 | 141.48848 |
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53,
53,
53
] | [
1,
1,
1
] | mp-542426 | CuHgSI | Pna2_1 | Cu-Hg-I-S | 16 | # generated using pymatgen
data_CuHgSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06096482
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_chemical_formula_structural ... | 0.020125 | 0.4529 | null | null | 3,210.439364 | 15.815055 |
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29,
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53
] | [
1,
1,
1
] | alex<agm005196473> | CuHgSI | R3m | Cu-Hg-I-S | 4 | # generated using pymatgen
data_CuHgSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27002094
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.093148 | null | null | 0.000038 | 3,210.439364 | 25.549042 |
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8,
8,
8,
8
] | [
1,
1,
1
] | mp-510056 | CaV4(CuO4)3 | Im-3 | Ca-Cu-O-V | 20 | # generated using pymatgen
data_CaV4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40062806
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.077141 | 0 | null | null | 1,811.525061 | 167.710495 |
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71,
71,
71,
71,
71,
71,
78,
78
] | [
1,
1,
1
] | alex<agm002375120> | Lu3Pt | Cmcm | Lu-Pt | 8 | # generated using pymatgen
data_Lu3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73479710
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045084 | null | null | 0.001713 | 4,725.733869 | 86.859818 |
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26,
26,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004592154> | Cs2NaFe2F7 | I4/mmm | Cs-F-Fe-Na | 12 | # generated using pymatgen
data_Cs2NaFe2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30211795
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_cell_angle_beta 79.50097265
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.043212 | null | null | 0.038007 | 3,678.134882 | 53.697475 |
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26,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677249> | Cs3NaFe2F9 | P-3m1 | Cs-F-Fe-Na | 15 | # generated using pymatgen
data_Cs3NaFe2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21065836
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.059133 | null | null | 0.035542 | 3,998.737115 | 38.791679 |
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] | [
1,
1,
1
] | mp-554948 | NaI(OF)2 | Cmcm | F-I-Na-O | 12 | # generated using pymatgen
data_NaI(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19798356
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.2686 | null | -0.000011 | 3,154.447392 | 14.435194 |
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56,
56,
25,
25,
33,
33,
8
] | [
1,
1,
1
] | mp-550454 | Ba2Mn2As2O | C2/m | As-Ba-Mn-O | 7 | # generated using pymatgen
data_Ba2Mn2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29224104
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_chemical_formula_structura... | 0.013755 | 0 | null | -0 | 2,610.692151 | 45.525761 |
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56,
25,
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33,
33,
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] | [
1,
1,
1
] | alex<agm002176647> | BaMn2As2O | P4/mmm | As-Ba-Mn-O | 6 | # generated using pymatgen
data_BaMn2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48929775
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.063518 | null | null | 0.078717 | 2,713.989249 | 67.361954 |
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] | [
1,
1,
1
] | alex<agm002230906> | BaMn(AsO4)2 | C2/m | As-Ba-Mn-O | 12 | # generated using pymatgen
data_BaMn(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96083867
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_chemical_formula_structur... | 0.022174 | null | null | 0.016884 | 2,293.348395 | 57.609688 |
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56,
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28,
42,
8,
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8,
8,
8
] | [
1,
1,
1
] | mp-552567 | Ba2NiMoO6 | Fm-3m | Ba-Mo-Ni-O | 20 | # generated using pymatgen
data_Ba2NiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78727675
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 2.3514 | null | -0 | 2,429.590442 | 119.685112 |
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8,
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] | [
1,
1,
1
] | alex<agm004878248> | BaNi(MoO4)2 | R-3 | Ba-Mo-Ni-O | 12 | # generated using pymatgen
data_BaNi(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25718580
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_cell_angle_alpha 71.08197267
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_cell_angle_gamma 60.00000000
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_chemical_formula_structur... | 0.076742 | null | null | 0.011114 | 2,878.205978 | 53.129543 |
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66,
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83,
17,
8,
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8
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1,
1,
1
] | mp-552008 | DyBi2ClO4 | P4/mmm | Bi-Cl-Dy-O | 8 | # generated using pymatgen
data_DyBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89735200
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_chemical_formula_structural... | 0 | 1.3739 | null | 0 | 4,554.553873 | 86.247467 |
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1,
1,
1
] | mp-554959 | K2Al2Sb2O7 | P-3m1 | Al-K-O-Sb | 13 | # generated using pymatgen
data_K2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71611783
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_chemical_formula_structur... | 0 | 3.5034 | null | 0 | 3,077.75266 | 22.810246 |
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78,
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1,
1,
1
] | mp-1104800 | Sm3Pt4 | R-3 | Pt-Sm | 14 | # generated using pymatgen
data_Sm3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78986849
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_chemical_formula_structural... | 0.006607 | 0 | null | 0.000011 | 6,902.139975 | 124.575195 |
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1,
1,
1
] | mp-542846 | AsS | C2/c | As-S | 16 | # generated using pymatgen
data_AsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27688703
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_chemical_formula_structural AsS... | 0.003695 | 1.9805 | null | 0.000003 | 3,100.868707 | 8.431728 |
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1,
1,
1
] | alex<agm004457401> | AsS | P2_12_12_1 | As-S | 16 | # generated using pymatgen
data_AsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82637000
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_chemical_formula_structural As... | 0.085077 | null | null | -0 | 3,100.868707 | 5.582292 |
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1,
1,
1
] | alex<agm003219729> | AsS | C2/c | As-S | 16 | # generated using pymatgen
data_AsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20869949
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_cell_angle_alpha 80.30308233
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_chemical_formula_structural As... | 0.001996 | null | null | -0.000034 | 3,100.868707 | 9.251159 |
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16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-641 | As2S3 | P2_1/c | As-S | 20 | # generated using pymatgen
data_As2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60064400
_cell_length_b 11.00697900
_cell_length_c 11.38833938
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.0989 | null | -0.000005 | 2,827.072381 | 7.664969 |
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1,
1,
1
] | alex<agm002182148> | As2S3 | C2/m | As-S | 10 | # generated using pymatgen
data_As2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58319909
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_cell_length_c 9.24311780
_cell_angle_alpha 96.56499958
_cell_angle_beta 90.00666402
_cell_angle_gamma 102.84681493
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_chemical_formula_structural ... | 0.041657 | null | null | -0.000323 | 2,827.072381 | 13.971574 |
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16,
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] | [
1,
1,
1
] | alex<agm002182149> | As2S3 | R-3m | As-S | 5 | # generated using pymatgen
data_As2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64349895
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_cell_length_c 10.14734912
_cell_angle_alpha 79.65763876
_cell_angle_beta 79.65763876
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073538 | null | null | -0.000098 | 2,827.072381 | 26.297503 |
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] | [
1,
1,
1
] | alex<agm002181397> | AsS2 | C2 | As-S | 12 | # generated using pymatgen
data_AsS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21376852
_cell_length_b 7.48167096
_cell_length_c 11.44104784
_cell_angle_alpha 93.84582969
_cell_angle_beta 100.60039742
_cell_angle_gamma 106.32793273
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000056 | 2,616.4129 | 7.417715 |
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32,
32,
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32
] | [
1,
1,
1
] | alex<agm003380289> | Ca3(GaGe)4 | P-1 | Ca-Ga-Ge | 11 | # generated using pymatgen
data_Ca3(GaGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21863178
_cell_length_b 4.72259752
_cell_length_c 12.71006246
_cell_angle_alpha 81.84957095
_cell_angle_beta 80.69646966
_cell_angle_gamma 89.88731220
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.08956 | null | null | -0.000001 | 1,830.267397 | 46.379356 |
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31,
31,
31,
32
] | [
1,
1,
1
] | alex<agm003411549> | Ca2Ga3Ge | Pmm2 | Ca-Ga-Ge | 6 | # generated using pymatgen
data_Ca2Ga3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29349536
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_cell_length_c 7.32594676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039334 | null | null | 0 | 1,811.42127 | 42.892097 |
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31,
31,
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31,
32,
32
] | [
1,
1,
1
] | alex<agm003266620> | Ca3(Ga2Ge)2 | P-62m | Ca-Ga-Ge | 9 | # generated using pymatgen
data_Ca3(Ga2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43484469
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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_structu... | 0.048149 | null | null | 0.000009 | 1,811.658578 | 45.399784 |
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62,
62,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-1188617 | Sm7Pt3 | P6_3mc | Pt-Sm | 20 | # generated using pymatgen
data_Sm7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44387200
_cell_length_b 10.06331292
_cell_length_c 10.06331292
_cell_angle_alpha 119.88321172
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.00001 | 5,244.078663 | 69.32946 |
[
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20,
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31,
31,
31,
31,
32,
32
] | [
1,
1,
1
] | alex<agm003337627> | Ca3(Ga2Ge)2 | C2/m | Ca-Ga-Ge | 9 | # generated using pymatgen
data_Ca3(Ga2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26342958
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_cell_angle_alpha 98.95376424
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.034974 | null | null | -0.000041 | 1,811.658578 | 42.861202 |
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20,
20,
20,
20,
20,
31,
32,
32
] | [
1,
1,
1
] | alex<agm003526054> | Ca8GaGe2 | C2/m | Ca-Ga-Ge | 11 | # generated using pymatgen
data_Ca8GaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13314890
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.08696 | null | null | 0.00083 | 1,660.561734 | 25.741907 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4658 | La(BO2)3 | C2/c | B-La-O | 20 | # generated using pymatgen
data_La(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49562406
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004161 | 4.5432 | null | -0.000004 | 2,032.922817 | 72.179527 |
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-541183 | Ta2NiSe7 | C2/m | Ni-Se-Ta | 20 | # generated using pymatgen
data_Ta2NiSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49967786
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_cell_length_c 18.06833544
_cell_angle_alpha 82.83638662
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.001213 | 0 | null | null | 2,954.156671 | 17.553848 |
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002168599> | TaNiSe2 | Pmna | Ni-Se-Ta | 16 | # generated using pymatgen
data_TaNiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08310644
_cell_length_b 7.14902900
_cell_length_c 7.81287403
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043051 | null | null | -0 | 3,160.865978 | 39.380024 |
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73,
73,
28,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002168619> | Ta2NiSe6 | C2/m | Ni-Se-Ta | 9 | # generated using pymatgen
data_Ta2NiSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40761262
_cell_length_b 7.28494156
_cell_length_c 9.45508024
_cell_angle_alpha 81.62759780
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_cell_angle_gamma 76.47435438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000035 | 3,047.225703 | 15.975282 |
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28,
28,
28,
6,
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6,
6,
6
] | [
1,
1,
1
] | alex<agm002202232> | Dy4Ni3C5 | C2/m | C-Dy-Ni | 12 | # generated using pymatgen
data_Dy4Ni3C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68060424
_cell_length_b 5.98444759
_cell_length_c 8.82287129
_cell_angle_alpha 74.60999648
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_chemical_formula_structural ... | 0.01927 | null | null | 0 | 2,605.867546 | 96.714378 |
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] | [
58,
58,
16,
16,
9,
9
] | [
1,
1,
1
] | mp-4973 | CeSF | P4/nmm | Ce-F-S | 6 | # generated using pymatgen
data_CeSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94542000
_cell_length_b 3.94542000
_cell_length_c 7.02264800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | 0 | 0 | null | 0.018017 | 2,588.784129 | 86.583527 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-554722 | Y3GaO6 | Cmc2_1 | Ga-O-Y | 20 | # generated using pymatgen
data_Y3GaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45711200
_cell_length_b 7.16708727
_cell_length_c 7.16708727
_cell_angle_alpha 102.88229077
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00449 | 3.6846 | null | -0.000003 | 2,020.959425 | 135.947617 |
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39,
39,
39,
31,
31,
8
] | [
1,
1,
1
] | alex<agm001075016> | Y4Ga2O | I4/mmm | Ga-O-Y | 7 | # generated using pymatgen
data_Y4Ga2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55896154
_cell_length_b 4.55896154
_cell_length_c 8.50329327
_cell_angle_alpha 105.54947343
_cell_angle_beta 105.54947343
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07458 | null | null | -0.000031 | 2,343.26169 | 76.265129 |
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] | [
62,
78,
78,
78
] | [
1,
1,
1
] | mp-30845 | SmPt3 | Pm-3m | Pt-Sm | 4 | # generated using pymatgen
data_SmPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17277100
_cell_length_b 4.17277100
_cell_length_c 4.17277100
_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 | 0 | null | 0.000072 | 7,873.5926 | 161.391006 |
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31,
31,
31,
31,
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8
] | [
1,
1,
1
] | alex<agm003446103> | Y4Ga2O | P2_1/m | Ga-O-Y | 14 | # generated using pymatgen
data_Y4Ga2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38669366
_cell_length_b 6.77688186
_cell_length_c 8.43872347
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.13694206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062578 | null | null | 0.000192 | 2,343.26169 | 58.016365 |
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8
] | [
1,
1,
1
] | alex<agm002171439> | YGaO3 | Pnma | Ga-O-Y | 20 | # generated using pymatgen
data_YGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31933586
_cell_length_b 5.61210525
_cell_length_c 7.63946159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.052491 | null | null | 0.000125 | 1,875.979016 | 156.094467 |
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] | [
1,
1,
1
] | alex<agm002171438> | YGaO3 | P6_3/mmc | Ga-O-Y | 10 | # generated using pymatgen
data_YGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56619695
_cell_length_b 3.56619695
_cell_length_c 11.65552957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045409 | null | null | 0.000049 | 1,875.979016 | 150.841599 |
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... | [
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31,
31,
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8
] | [
1,
1,
1
] | alex<agm002363709> | Y3GaO | Cmcm | Ga-O-Y | 10 | # generated using pymatgen
data_Y3GaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68479908
_cell_length_b 6.40297752
_cell_length_c 9.42217739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.72276484
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024206 | null | null | 0.000705 | 2,366.187573 | 70.086777 |
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31,
31,
8,
8
] | [
1,
1,
1
] | alex<agm003492496> | Y6Ga2O | P2_1/c | Ga-O-Y | 18 | # generated using pymatgen
data_Y6Ga2O
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_cell_length_a 6.33593460
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_chemical_formula_structural ... | 0.073042 | null | null | 0.005057 | 2,409.530187 | 58.257698 |
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4582 | NdRhO3 | Pnma | Nd-O-Rh | 20 | # generated using pymatgen
data_NdRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40954800
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_chemical_formula_structural ... | 0 | 0.6487 | null | -0.000005 | 4,385.607854 | 182.745743 |
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002297885> | NdRhO3 | R-3c | Nd-O-Rh | 10 | # generated using pymatgen
data_NdRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41170507
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8,
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8
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1,
1,
1
] | alex<agm003724078> | NdRhO3 | C2/c | Nd-O-Rh | 20 | # generated using pymatgen
data_NdRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53615654
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1,
1,
1
] | alex<agm002297884> | NdRhO3 | Cmcm | Nd-O-Rh | 10 | # generated using pymatgen
data_NdRhO3
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_cell_length_a 3.31630954
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8,
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] | [
1,
1,
1
] | alex<agm003670648> | Nd(RhO2)4 | R-3m | Nd-O-Rh | 13 | # generated using pymatgen
data_Nd(RhO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25861618
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62,
62,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002243176> | SmPt3 | P6_3/mmc | Pt-Sm | 8 | # generated using pymatgen
data_SmPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79725912
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063291 | null | null | -0.00028 | 7,873.5926 | 166.300613 |
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45,
8,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003664754> | Nd4RhO7 | C2/m | Nd-O-Rh | 12 | # generated using pymatgen
data_Nd4RhO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94242707
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_chemical_formula_structural ... | 0.068525 | null | null | 0.004848 | 3,369.044235 | 138.380264 |
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8,
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] | [
1,
1,
1
] | alex<agm003571000> | Nd3RhO6 | R-3 | Nd-O-Rh | 20 | # generated using pymatgen
data_Nd3RhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75039805
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] | [
1,
1,
1
] | alex<agm003738577> | NdRhO4 | C2/c | Nd-O-Rh | 12 | # generated using pymatgen
data_NdRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73218446
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67,
67,
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32,
79,
79
] | [
1,
1,
1
] | mp-5519 | HoGeAu | P6_3mc | Au-Ge-Ho | 6 | # generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47281129
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0 | 1,947.513738 | 75.982811 |
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] | [
1,
1,
1
] | alex<agm001258671> | HoGeAu | P3m1 | Au-Ge-Ho | 3 | # generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66670349
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_symmetry_Int_Tables_number 1
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] | [
1,
1,
1
] | alex<agm002214880> | HoGeAu | Pnma | Au-Ge-Ho | 12 | # generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29597424
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062593 | null | null | -0.000124 | 1,947.513738 | 91.779289 |
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] | [
1,
1,
1
] | alex<agm002339605> | HoGeAu | P6_3/mmc | Au-Ge-Ho | 6 | # generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42009758
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_symmetry_Int_Tables_number 1
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79,
79,
79
] | [
1,
1,
1
] | alex<agm003411625> | Ho2GeAu3 | Pmm2 | Au-Ge-Ho | 6 | # generated using pymatgen
data_Ho2GeAu3
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_cell_length_a 3.46115596
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080871 | null | null | 0 | 1,763.119669 | 75.634766 |
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32,
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79,
79
] | [
1,
1,
1
] | alex<agm003395580> | Ho2Ge2Au | C2/m | Au-Ge-Ho | 10 | # generated using pymatgen
data_Ho2Ge2Au
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_cell_length_a 4.34761446
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08552 | null | null | -0.000006 | 2,225.190465 | 75.626961 |
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2.9469970227147564,
3.2367326624999992,
4.282680390483377,
-1.0196793859889466,
1.0789108875,
1.1991077075338763,
6.96822368081385,
3.2367326624999997,
1.7902982712890745,
0.9896593284774623,
1.... | [
4.31564355,
0,
2.64256952988421e-16,
-3.3566271239204436e-16,
5.481788098017254,
-2.0483456651750966,
0,
0,
7.99688996
] | [
67,
67,
67,
67,
32,
32,
79,
79
] | [
1,
1,
1
] | alex<agm003628716> | Ho2GeAu | P2_1/m | Au-Ge-Ho | 8 | # generated using pymatgen
data_Ho2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31564355
_cell_length_b 5.85198434
_cell_length_c 7.99688996
_cell_angle_alpha 110.48889489
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055773 | null | null | 0.00056 | 2,264.595182 | 68.468628 |
[
1.0555689896523195,
0.6461317623021425,
5.946944974076292,
0,
0,
0,
6.529695085696651,
3.9969376084139006,
6.646243885866883,
4.334334234745724,
4.267800299862668,
4.493396132426193,
5.772295361125797,
1.918639862486517,
4.493396132426193,
4.450831039685089,
2.724429508229525,
8.89... | [
5.213682970584138,
0,
1.566252239971588,
2.371581104764831,
4.643069370716042,
1.566252239971588,
0,
0,
9.46068438
] | [
62,
62,
62,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002243175> | SmPt3 | R-3m | Pt-Sm | 12 | # generated using pymatgen
data_SmPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44386225
_cell_length_b 5.44386225
_cell_length_c 9.46068438
_cell_angle_alpha 73.27910841
_cell_angle_beta 73.27910841
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.00747 | null | null | -0.000014 | 7,873.5926 | 174.467072 |
[
2.04072319,
2.093074135,
6.929115195110191,
2.04072319,
0,
1.5269571355431417,
0,
0,
9.377256176022591,
-1.2816382699029325e-16,
2.093074135,
3.9496156420232,
2.04072319,
0,
4.4800259668123905,
0,
0,
6.3654674330022605,
-1.2816382699029325e-16,
2.093074135,
0.9613362262175982... | [
4.08144638,
0,
2.499165122579276e-16,
-2.563276539805865e-16,
4.18614827,
2.563276539805865e-16,
0,
0,
10.88813165
] | [
67,
67,
67,
67,
32,
32,
32,
79
] | [
1,
1,
1
] | alex<agm003552954> | Ho4Ge3Au | Pmm2 | Au-Ge-Ho | 8 | # generated using pymatgen
data_Ho4Ge3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08144638
_cell_length_b 4.18614827
_cell_length_c 10.88813165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.063081 | null | null | 0.000162 | 2,471.739379 | 65.416374 |
[
2.097124043590308,
4.599185730655539,
1.8144904925000005,
0.0060674700406975635,
0.7174223500907765,
5.4434714775,
0.005084149634500217,
2.328891416474823,
1.8144904925000003,
2.098107363996505,
2.9877166642714923,
5.4434714775,
-0.000285031800050716,
3.9492966377209884,
3.98436252034500... | [
4.18672417,
0,
2.5636291768516795e-16,
-2.0835326563689947,
5.316608080746316,
3.496545146699307e-16,
0,
0,
7.25796197
] | [
67,
67,
32,
32,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002277737> | HoGeAu2 | Cmcm | Au-Ge-Ho | 8 | # generated using pymatgen
data_HoGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18672417
_cell_length_b 5.71029157
_cell_length_c 7.25796197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.39978264
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051225 | null | null | -0.000076 | 1,651.983242 | 88.268074 |
[
2.291736065,
3.5794720948917145,
3.0703338500000004,
-1.3703133220384898e-16,
2.2378914851082863,
1.3703133220384898e-16,
2.2917360649999994,
4.346002940721266,
4.064442913466041e-16,
-9.009485486420528e-17,
1.4713606392787344,
3.07033385,
2.291736065,
0.9170885783026366,
4.6391416247076... | [
4.58347213,
0,
2.8065672364928e-16,
-3.562107843861694e-16,
5.81736358,
3.562107843861694e-16,
0,
0,
6.1406677
] | [
67,
67,
32,
32,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003633988> | HoGeAu2 | Pmmn | Au-Ge-Ho | 8 | # generated using pymatgen
data_HoGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58347213
_cell_length_b 5.81736358
_cell_length_c 6.14066770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098659 | null | null | -0.000003 | 1,651.983242 | 82.1175 |
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