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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62,
62,
49,
49,
49,
47
] | [
1,
1,
1
] | alex<agm003412821> | Sm2In3Ag | Pmm2 | Ag-In-Sm | 6 | # generated using pymatgen
data_Sm2In3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66791891
_cell_length_b 4.93069295
_cell_length_c 8.53982512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033342 | null | null | 0.000218 | 2,353.328246 | 45.197403 |
[
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49,
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47,
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] | [
1,
1,
1
] | alex<agm003391545> | Sm2In2Ag | C2/m | Ag-In-Sm | 10 | # generated using pymatgen
data_Sm2In2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76470955
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_cell_length_c 10.38945506
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2.76634731825654... | [
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49,
49,
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47
] | [
1,
1,
1
] | alex<agm003367314> | Sm4In5Ag2 | P2/m | Ag-In-Sm | 11 | # generated using pymatgen
data_Sm4In5Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58493151
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3.8114... | [
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62,
49,
47,
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47,
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] | [
1,
1,
1
] | alex<agm003643782> | Sm5InAg4 | P4/mmm | Ag-In-Sm | 10 | # generated using pymatgen
data_Sm5InAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76459927
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[
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62,
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] | [
1,
1,
1
] | alex<agm001195626> | SmIn2Ag | P4/mmm | Ag-In-Sm | 4 | # generated using pymatgen
data_SmIn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41985940
_cell_length_b 4.70661414
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081651 | null | null | 0 | 2,206.358819 | 48.683971 |
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62,
62,
62,
49,
49,
47
] | [
1,
1,
1
] | alex<agm003418630> | Sm3In2Ag | P4/mmm | Ag-In-Sm | 6 | # generated using pymatgen
data_Sm3In2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62556469
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_cell_length_c 12.36704078
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.031704 | null | null | 0.001649 | 2,547.141421 | 55.944996 |
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1.85535514... | [
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62,
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49,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003643784> | Sm4InAg5 | P4/mmm | Ag-In-Sm | 10 | # generated using pymatgen
data_Sm4InAg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71071029
_cell_length_b 3.71071029
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.086958 | null | null | 0.000366 | 2,269.177819 | 59.883808 |
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... | [
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62,
62,
62,
62,
62,
49,
49,
49,
49,
47
] | [
1,
1,
1
] | alex<agm003643783> | Sm5In4Ag | P4/mmm | Ag-In-Sm | 10 | # generated using pymatgen
data_Sm5In4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64717205
_cell_length_b 3.64717205
_cell_length_c 20.61350432
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.02657 | null | null | 0.000032 | 2,577.93301 | 53.632137 |
[
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3.4199125642453634,
2.9328883040055995,
2.9261442480565774,... | [
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39,
39,
39,
39,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002317460> | Y2SiNi2 | C2/c | Ni-Si-Y | 10 | # generated using pymatgen
data_Y2SiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30137255
_cell_length_b 5.30137255
_cell_length_c 7.53303746
_cell_angle_alpha 78.65479365
_cell_angle_beta 78.65479365
_cell_angle_gamma 61.09461493
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023858 | null | null | -0 | 2,061.580901 | 100.775009 |
[
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0.33979341... | [
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62,
62,
62,
62,
62,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003502516> | Sm6InAg2 | Immm | Ag-In-Sm | 18 | # generated using pymatgen
data_Sm6InAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86101193
_cell_length_b 8.86101193
_cell_length_c 8.86101193
_cell_angle_alpha 108.14405582
_cell_angle_beta 109.82051509
_cell_angle_gamma 110.45783706
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.085793 | null | null | 0.000028 | 2,700.027646 | 47.28709 |
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0.216481... | [
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62,
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49,
49,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003489475> | Sm6In2Ag | P4_2/mnm | Ag-In-Sm | 18 | # generated using pymatgen
data_Sm6In2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16771015
_cell_length_b 10.16579335
_cell_length_c 10.16579335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.083275 | null | null | 0.000732 | 2,748.311583 | 44.476185 |
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62,
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62,
62,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002247422> | Sm2InAg2 | P4/mbm | Ag-In-Sm | 10 | # generated using pymatgen
data_Sm2InAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84185983
_cell_length_b 8.13217555
_cell_length_c 8.13217555
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011776 | null | null | 0.000129 | 2,318.958222 | 59.059891 |
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1.34911636... | [
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62,
49,
49,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003420675> | Sm2InAg3 | Fmmm | Ag-In-Sm | 12 | # generated using pymatgen
data_Sm2InAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97419112
_cell_length_b 5.97419112
_cell_length_c 9.17083674
_cell_angle_alpha 102.30536413
_cell_angle_beta 102.30536413
_cell_angle_gamma 110.22352772
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.038781 | null | null | 0.000403 | 2,184.848282 | 50.861446 |
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0.0265157605964498... | [
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] | [
65,
65,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003450263> | Tb2SnS4 | C2/m | S-Sn-Tb | 7 | # generated using pymatgen
data_Tb2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02458319
_cell_length_b 6.96401927
_cell_length_c 7.78589580
_cell_angle_alpha 114.71805359
_cell_angle_beta 104.97831484
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.055168 | null | null | 0.000019 | 2,307.870746 | 39.12521 |
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4.3814006993426... | [
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16,
16,
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003571788> | Tb3SnS6 | Cmc2_1 | S-Sn-Tb | 20 | # generated using pymatgen
data_Tb3SnS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72382514
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_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049102 | null | null | -0 | 2,361.19851 | 41.060394 |
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] | [
1,
1,
1
] | alex<agm002311205> | Tb4SnS3 | I4/mmm | S-Sn-Tb | 8 | # generated using pymatgen
data_Tb4SnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76719508
_cell_length_b 5.76719508
_cell_length_c 7.03730935
_cell_angle_alpha 114.18966699
_cell_angle_beta 114.18966699
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051581 | null | null | 0.000005 | 2,653.172302 | 70.915833 |
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16,
16,
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16
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1,
1,
1
] | alex<agm003578032> | Tb(SnS2)3 | P2_1/m | S-Sn-Tb | 20 | # generated using pymatgen
data_Tb(SnS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87437485
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1,
1,
1
] | alex<agm003453109> | Tb(SnS2)2 | Cmcm | S-Sn-Tb | 14 | # generated using pymatgen
data_Tb(SnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83820532
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1,
1,
1
] | alex<agm005068244> | CsNaTbCl5 | C2/c | Cl-Cs-Na-Tb | 16 | # generated using pymatgen
data_CsNaTbCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96687670
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] | [
1,
1,
1
] | alex<agm002242101> | Y2SiNi3 | P6_3/mmc | Ni-Si-Y | 12 | # generated using pymatgen
data_Y2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23185203
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_chemical_formula_structural ... | 0.03119 | null | null | -0.000001 | 1,975.290214 | 115.065475 |
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] | [
1,
1,
1
] | alex<agm004679690> | Cs3Na2TbCl9 | P-3m1 | Cl-Cs-Na-Tb | 15 | # generated using pymatgen
data_Cs3Na2TbCl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63245294
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_cell_angle_gamma 120.00000000
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] | [
1,
1,
1
] | alex<agm004914997> | CsNaTb2Cl8 | P2/m | Cl-Cs-Na-Tb | 12 | # generated using pymatgen
data_CsNaTb2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88908540
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_chemical_formula_structura... | 0.076663 | null | null | 0.000027 | 2,930.801322 | 13.115964 |
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8,
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] | [
1,
1,
1
] | mp-559926 | PrMn4(CuO4)3 | Im-3 | Cu-Mn-O-Pr | 20 | # generated using pymatgen
data_PrMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46440852
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_cell_angle_gamma 109.47122063
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16,
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] | [
1,
1,
1
] | alex<agm004773397> | RbAg2GeS4 | I-42m | Ag-Ge-Rb-S | 8 | # generated using pymatgen
data_RbAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39010366
_cell_length_b 6.39010366
_cell_length_c 6.39010366
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_cell_angle_gamma 115.81174608
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.049979 | null | null | 0.001123 | 2,153.166136 | 32.825722 |
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15,
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8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-560387 | Cs2Al2P2O9 | P-1 | Al-Cs-O-P | 15 | # generated using pymatgen
data_Cs2Al2P2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00681021
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_cell_angle_gamma 108.87227293
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 4.8997 | null | null | 3,874.254855 | 17.921232 |
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35,
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] | [
1,
1,
1
] | alex<agm005067002> | RbHgPdBr5 | C2/c | Br-Hg-Pd-Rb | 16 | # generated using pymatgen
data_RbHgPdBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38611589
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_cell_angle_alpha 96.47074336
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.03676 | null | null | -0 | 5,988.253755 | 6.829323 |
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35,
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35,
35
] | [
1,
1,
1
] | alex<agm004675108> | Rb3Hg2PdBr9 | P-3m1 | Br-Hg-Pd-Rb | 15 | # generated using pymatgen
data_Rb3Hg2PdBr9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80260633
_cell_length_b 7.80260633
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.056385 | null | null | -0 | 5,795.461168 | 9.90357 |
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] | [
1,
1,
1
] | alex<agm004908023> | RbHg2PdBr8 | P-1 | Br-Hg-Pd-Rb | 12 | # generated using pymatgen
data_RbHg2PdBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60168835
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_cell_angle_alpha 72.30017863
_cell_angle_beta 86.33215133
_cell_angle_gamma 81.93143452
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.060278 | null | null | 0.002322 | 5,695.469236 | 4.738339 |
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] | [
1,
1,
1
] | alex<agm004481922> | Rb2HgPdBr6 | I4/mmm | Br-Hg-Pd-Rb | 10 | # generated using pymatgen
data_Rb2HgPdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91765712
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_cell_angle_alpha 90.73041512
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.028302 | null | null | 0.000037 | 6,065.398567 | 10.044247 |
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] | [
1,
1,
1
] | alex<agm004676913> | Rb3Na2CoF9 | P-3m1 | Co-F-Na-Rb | 15 | # generated using pymatgen
data_Rb3Na2CoF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93066865
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.063316 | null | null | 0.002329 | 3,714.074194 | 35.58783 |
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28,
28,
28
] | [
1,
1,
1
] | alex<agm002355904> | Y2SiNi3 | R-3m | Ni-Si-Y | 6 | # generated using pymatgen
data_Y2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02403855
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_cell_angle_gamma 62.58411173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063759 | null | null | -0.000001 | 1,975.290214 | 116.117142 |
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] | [
1,
1,
1
] | alex<agm004669558> | Rb3NaCo2F8 | P-3m1 | Co-F-Na-Rb | 14 | # generated using pymatgen
data_Rb3NaCo2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17260399
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] | [
1,
1,
1
] | alex<agm004685363> | Rb3Na3CoF8 | R-3m | Co-F-Na-Rb | 15 | # generated using pymatgen
data_Rb3Na3CoF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00231908
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_chemical_formula_structura... | 0.055852 | null | null | 0.011156 | 3,654.728011 | 35.200153 |
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1,
1,
1
] | alex<agm004957026> | RbNa2CoF6 | P2_1/c | Co-F-Na-Rb | 20 | # generated using pymatgen
data_RbNa2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91323661
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1,
1,
1
] | alex<agm004592085> | Rb2NaCo2F7 | I4/mmm | Co-F-Na-Rb | 12 | # generated using pymatgen
data_Rb2NaCo2F7
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_cell_length_a 4.14659202
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32,
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7,
7,
7,
7
] | [
1,
1,
1
] | mp-567371 | Sr3Li4(GeN3)2 | C2/m | Ge-Li-N-Sr | 15 | # generated using pymatgen
data_Sr3Li4(GeN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93188610
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] | [
1,
1,
1
] | mp-555510 | Sr2YbRuO6 | P2_1/c | O-Ru-Sr-Yb | 20 | # generated using pymatgen
data_Sr2YbRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77899700
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_chemical_formula_structural... | 0 | 0 | null | 0.01441 | 3,518.318265 | 104.522163 |
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] | [
1,
1,
1
] | alex<agm002366119> | Sr2YbRuO6 | Fm-3m | O-Ru-Sr-Yb | 10 | # generated using pymatgen
data_Sr2YbRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83871974
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046507 | null | null | 0.014197 | 3,518.318265 | 111.747559 |
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8,
8,
8,
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8
] | [
1,
1,
1
] | mp-560129 | Na3La2(BO3)3 | Amm2 | B-La-Na-O | 17 | # generated using pymatgen
data_Na3La2(BO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18740962
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_chemical_formula_struct... | 0.000442 | 3.7902 | null | null | 1,973.521369 | 65.348412 |
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8,
8,
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8,
8,
8,
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8
] | [
1,
1,
1
] | alex<agm004667817> | NaLa3(BO4)2 | P-3m1 | B-La-Na-O | 14 | # generated using pymatgen
data_NaLa3(BO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31421986
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.086549 | null | null | 0.000082 | 2,393.520103 | 99.668724 |
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3,
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5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557632 | K2LiBO3 | C2 | B-K-Li-O | 14 | # generated using pymatgen
data_K2LiBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38860555
_cell_length_b 5.38860555
_cell_length_c 7.43303454
_cell_angle_alpha 79.98100385
_cell_angle_beta 79.98100385
_cell_angle_gamma 69.92536991
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.5239 | null | null | 4,430.725935 | 37.151318 |
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] | [
1,
1,
1
] | alex<agm002186990> | Y3(SiNi)4 | Immm | Ni-Si-Y | 11 | # generated using pymatgen
data_Y3(SiNi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94689857
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_cell_angle_beta 99.57257366
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.004163 | null | null | -0.000001 | 1,886.454047 | 121.540176 |
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4.1... | [
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82,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004893061> | Cr2HgPbO8 | R-3 | Cr-Hg-O-Pb | 12 | # generated using pymatgen
data_Cr2HgPbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23704426
_cell_length_b 5.23704426
_cell_length_c 7.90305336
_cell_angle_alpha 70.65045244
_cell_angle_beta 70.65045244
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.070563 | null | null | -0 | 2,321.361492 | 19.215933 |
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9,
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9,
9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-556792 | LiCaCrF6 | P-31c | Ca-Cr-F-Li | 18 | # generated using pymatgen
data_LiCaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19049101
_cell_length_b 5.19049101
_cell_length_c 9.89607697
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 4.0491 | null | null | 2,222.65996 | 39.668327 |
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20,
24,
9,
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9,
9,
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9
] | [
1,
1,
1
] | alex<agm005087799> | LiCaCrF6 | P312 | Ca-Cr-F-Li | 9 | # generated using pymatgen
data_LiCaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94612206
_cell_length_b 5.18872851
_cell_length_c 5.18872851
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000358 | null | null | 0.026014 | 2,222.65996 | 40.537071 |
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2.17751... | [
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20,
24,
9,
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9,
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9,
9
] | [
1,
1,
1
] | alex<agm004957242> | Li2CaCrF6 | P1 | Ca-Cr-F-Li | 10 | # generated using pymatgen
data_Li2CaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35190990
_cell_length_b 5.36240808
_cell_length_c 5.64448972
_cell_angle_alpha 114.40372086
_cell_angle_beta 90.24155159
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1,
1,
1
] | alex<agm004979239> | BaAg(SnS3)2 | C2/c | Ag-Ba-S-Sn | 20 | # generated using pymatgen
data_BaAg(SnS3)2
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1,
1,
1
] | alex<agm004773746> | KLi2VO4 | I-42m | K-Li-O-V | 8 | # generated using pymatgen
data_KLi2VO4
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1,
1,
1
] | alex<agm004976449> | KLiV2O6 | C2/c | K-Li-O-V | 20 | # generated using pymatgen
data_KLiV2O6
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1,
1,
1
] | mp-567172 | Cs2NaYbCl6 | Fm-3m | Cl-Cs-Na-Yb | 10 | # generated using pymatgen
data_Cs2NaYbCl6
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_cell_length_a 7.73445984
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1,
1,
1
] | alex<agm001642420> | Rb2NaAuO | P4/mmm | Au-Na-O-Rb | 5 | # generated using pymatgen
data_Rb2NaAuO
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1,
1,
1
] | alex<agm005148450> | Rb5NaAuO2 | P4/mmm | Au-Na-O-Rb | 9 | # generated using pymatgen
data_Rb5NaAuO2
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_cell_length_a 5.68481956
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1,
1,
1
] | alex<agm002318286> | YSi2Ni3 | P6_3/mmc | Ni-Si-Y | 12 | # generated using pymatgen
data_YSi2Ni3
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_cell_length_a 3.94259390
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] | [
1,
1,
1
] | mp-561647 | Cs2TeOF4 | Cmcm | Cs-F-O-Te | 16 | # generated using pymatgen
data_Cs2TeOF4
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_cell_length_a 6.82952214
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_chemical_formula_structural... | 0 | 5.0319 | null | null | 4,825.044591 | 15.068754 |
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8,
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] | [
1,
1,
1
] | alex<agm004564845> | Cs2Te(OF2)2 | C2/m | Cs-F-O-Te | 9 | # generated using pymatgen
data_Cs2Te(OF2)2
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_cell_length_a 5.24820376
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6,
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] | [
1,
1,
1
] | mp-567692 | Y3Ni4B4C3 | I4/mmm | B-C-Ni-Y | 14 | # generated using pymatgen
data_Y3Ni4B4C3
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28,
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] | [
1,
1,
1
] | mp-612670 | YNiBC | P4/nmm | B-C-Ni-Y | 8 | # generated using pymatgen
data_YNiBC
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_cell_length_a 3.59005100
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] | [
1,
1,
1
] | mp-6576 | YNi2B2C | I4/mmm | B-C-Ni-Y | 6 | # generated using pymatgen
data_YNi2B2C
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_cell_length_a 3.54879000
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] | [
1,
1,
1
] | mp-557862 | BaAg2(HgO2)2 | P4/nbm | Ag-Ba-Hg-O | 18 | # generated using pymatgen
data_BaAg2(HgO2)2
_symmetry_space_group_name_H-M 'P 1'
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] | [
1,
1,
1
] | alex<agm004910831> | K2RbCrF8 | P-1 | Cr-F-K-Rb | 12 | # generated using pymatgen
data_K2RbCrF8
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1,
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] | alex<agm004705452> | KRb4Cr3F12 | Im-3m | Cr-F-K-Rb | 20 | # generated using pymatgen
data_KRb4Cr3F12
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_cell_length_a 7.57869201
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8.65798005
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37,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677045> | K3RbCr2F9 | P-3m1 | Cr-F-K-Rb | 15 | # generated using pymatgen
data_K3RbCr2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97022206
_cell_length_b 5.97022206
_cell_length_c 8.65798005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.097238 | null | null | 0.026193 | 4,270.469889 | 27.062138 |
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004937938> | K2RbCrF6 | P2_1/c | Cr-F-K-Rb | 20 | # generated using pymatgen
data_K2RbCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23990583
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013908 | null | null | 0.016509 | 4,428.903042 | 25.302042 |
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14,
14,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002186346> | YSi2Ni3 | P6/mmm | Ni-Si-Y | 6 | # generated using pymatgen
data_YSi2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61995049
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047433 | null | null | -0.000001 | 1,717.061824 | 143.63623 |
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37,
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24,
9,
9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004685381> | K3Rb3CrF8 | C2/m | Cr-F-K-Rb | 15 | # generated using pymatgen
data_K3Rb3CrF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62286601
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_cell_angle_alpha 119.37600993
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.035492 | null | null | 0.012237 | 4,888.693708 | 30.962484 |
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005087442> | KRbCrF6 | P-31c | Cr-F-K-Rb | 18 | # generated using pymatgen
data_KRbCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37539888
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_chemical_formula_structural ... | 0.010328 | null | null | 0.011545 | 4,056.009552 | 14.743571 |
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57,
57,
79,
8
] | [
1,
1,
1
] | alex<agm001611427> | LiLa2AuO | P4/mmm | Au-La-Li-O | 5 | # generated using pymatgen
data_LiLa2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06089488
_cell_length_b 5.10499235
_cell_length_c 5.10499235
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03354 | null | null | 0 | 2,200.709203 | 67.003777 |
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3,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556209 | RbLiMoO4 | Cc | Li-Mo-O-Rb | 14 | # generated using pymatgen
data_RbLiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74477695
_cell_length_b 5.74477695
_cell_length_c 10.05328972
_cell_angle_alpha 91.62271610
_cell_angle_beta 105.20930963
_cell_angle_gamma 119.42880360
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 4.4196 | null | null | 4,289.499672 | 17.196838 |
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... | [
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3,
42,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002158481> | RbLiMoO4 | F-43m | Li-Mo-O-Rb | 7 | # generated using pymatgen
data_RbLiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02515488
_cell_length_b 6.02515488
_cell_length_c 6.02515488
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028298 | null | null | 0 | 4,289.499672 | 51.025021 |
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3.0963450925087... | [
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3,
42,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005050115> | RbLiMoO4 | I-4 | Li-Mo-O-Rb | 7 | # generated using pymatgen
data_RbLiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89221644
_cell_length_b 5.89221644
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_cell_angle_alpha 119.56887836
_cell_angle_beta 119.56887836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.056942 | null | null | -0 | 4,289.499672 | 38.431828 |
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3.07071... | [
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42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004668253> | Rb3Li(MoO4)2 | P-3m1 | Li-Mo-O-Rb | 14 | # generated using pymatgen
data_Rb3Li(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14142541
_cell_length_b 6.14142541
_cell_length_c 7.95288381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.05159 | null | null | 0 | 4,541.229753 | 26.849377 |
[
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2.93231449356... | [
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47,
47,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002237385> | CsAg2AsS4 | I-42m | Ag-As-Cs-S | 8 | # generated using pymatgen
data_CsAg2AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61317426
_cell_length_b 6.61317426
_cell_length_c 6.61317426
_cell_angle_alpha 94.32419352
_cell_angle_beta 117.53562902
_cell_angle_gamma 117.53562902
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.039509 | null | null | 0 | 2,767.932508 | 33.555664 |
[
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47,
47,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004774410> | CsAg2AsS4 | I222 | Ag-As-Cs-S | 8 | # generated using pymatgen
data_CsAg2AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50776757
_cell_length_b 6.85921506
_cell_length_c 6.85921506
_cell_angle_alpha 71.49860823
_cell_angle_beta 61.68092172
_cell_angle_gamma 61.68092172
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.008597 | null | null | -0.000081 | 2,767.932508 | 15.222059 |
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47,
33,
33,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005029516> | CsAgAsS3 | C2/m | Ag-As-Cs-S | 12 | # generated using pymatgen
data_CsAgAsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40407480
_cell_length_b 7.61353751
_cell_length_c 8.35753748
_cell_angle_alpha 108.29338370
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.09401212
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.028536 | null | null | 0.000012 | 3,263.80531 | 12.282602 |
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0.699748511... | [
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28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003425160> | YSi2Ni3 | C2/m | Ni-Si-Y | 12 | # generated using pymatgen
data_YSi2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79232824
_cell_length_b 6.97465457
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_cell_angle_alpha 114.20901639
_cell_angle_beta 104.66925462
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.053648 | null | null | 0.000037 | 1,717.061824 | 139.469666 |
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82,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-560874 | BaPb2C2(O3F)2 | R-3m | Ba-C-F-O-Pb | 13 | # generated using pymatgen
data_BaPb2C2(O3F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24188111
_cell_length_b 5.24188111
_cell_length_c 8.69717621
_cell_angle_alpha 72.46097338
_cell_angle_beta 72.46097338
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.00375 | 4.0572 | null | null | 1,660.852624 | 45.292122 |
[
2.546992496249028,
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0,
4.411520409999999
] | [
71,
83
] | [
1,
1,
1
] | mp-568059 | LuBi | Fm-3m | Bi-Lu | 2 | # generated using pymatgen
data_LuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41152041
_cell_length_b 4.41152041
_cell_length_c 4.41152041
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | 0 | 0 | null | -0 | 4,678.453611 | 62.784336 |
[
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2.2148300648... | [
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71,
71,
71,
71,
83,
83
] | [
1,
1,
1
] | alex<agm002219667> | Lu2Bi | I4/mmm | Bi-Lu | 6 | # generated using pymatgen
data_Lu2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49897935
_cell_length_b 4.49897935
_cell_length_c 8.90512539
_cell_angle_alpha 104.63178603
_cell_angle_beta 104.63178603
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059992 | null | null | 0.000011 | 4,184.321964 | 65.738945 |
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] | [
71,
71,
71,
83
] | [
1,
1,
1
] | alex<agm002159540> | Lu3Bi | I4/mmm | Bi-Lu | 4 | # generated using pymatgen
data_Lu3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64181872
_cell_length_b 4.64181872
_cell_length_c 6.18060423
_cell_angle_alpha 112.05614419
_cell_angle_beta 112.05614419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088374 | null | null | 0.006386 | 3,925.805314 | 65.1297 |
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0,
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] | [
71,
71,
71,
71,
71,
83
] | [
1,
1,
1
] | alex<agm001194418> | Lu5Bi | Cmmm | Bi-Lu | 6 | # generated using pymatgen
data_Lu5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80539792
_cell_length_b 4.81840915
_cell_length_c 7.77396679
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.00318592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0578 | null | null | 0.001968 | 3,659.175631 | 71.513794 |
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] | [
71,
83,
83
] | [
1,
1,
1
] | alex<agm001851144> | LuBi2 | I4/mmm | Bi-Lu | 3 | # generated using pymatgen
data_LuBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08512219
_cell_length_b 4.08512219
_cell_length_c 5.94453426
_cell_angle_alpha 69.93598864
_cell_angle_beta 69.93598864
_cell_angle_gamma 89.70369790
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.09629 | null | null | 0.000001 | 5,144.239315 | 55.901783 |
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2.4630566687969964,
3.5570052675,
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] | [
71,
71,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm002343130> | LuBi2 | Cmcm | Bi-Lu | 6 | # generated using pymatgen
data_LuBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42972881
_cell_length_b 4.74267369
_cell_length_c 8.61304174
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.74729156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099041 | null | null | -0.000002 | 5,144.239315 | 54.377686 |
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] | [
71,
83,
83,
83
] | [
1,
1,
1
] | alex<agm001829537> | LuBi3 | Pmm2 | Bi-Lu | 4 | # generated using pymatgen
data_LuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53782998
_cell_length_b 4.63633774
_cell_length_c 6.32170644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.092512 | null | null | -0 | 5,367.253883 | 43.814213 |
[
0,
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] | [
73,
82,
34,
34
] | [
1,
1,
1
] | mp-567736 | TaPbSe2 | P-6m2 | Pb-Se-Ta | 4 | # generated using pymatgen
data_TaPbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48347179
_cell_length_b 3.48347179
_cell_length_c 9.47553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002569 | 0 | null | 0.000106 | 2,823.015014 | 54.484615 |
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] | [
73,
82,
34,
34
] | [
1,
1,
1
] | alex<agm002784491> | TaPbSe2 | R-3m | Pb-Se-Ta | 4 | # generated using pymatgen
data_TaPbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47683697
_cell_length_b 3.47683697
_cell_length_c 9.81363618
_cell_angle_alpha 79.79659926
_cell_angle_beta 79.79659926
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084994 | null | null | 0.000005 | 2,823.015014 | 52.030621 |
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14,
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28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003591732> | Y(SiNi)4 | P4_2/nmc | Ni-Si-Y | 18 | # generated using pymatgen
data_Y(SiNi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63270113
_cell_length_b 5.63270113
_cell_length_c 7.78126227
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096293 | null | null | -0.000374 | 1,595.466485 | 136.882889 |
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... | [
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25,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-567915 | La3MnBi5 | P6_3/mcm | Bi-La-Mn | 18 | # generated using pymatgen
data_La3MnBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57426200
_cell_length_b 9.77965029
_cell_length_c 9.77965029
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.081025 | 0 | null | 0.01374 | 5,050.996504 | 47.748787 |
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14.530303229898998,
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0.020... | [
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53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557685 | NbIO2 | Pnma | I-Nb-O | 16 | # generated using pymatgen
data_NbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81186700
_cell_length_b 4.00370700
_cell_length_c 21.66041300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086941 | 1.0412 | null | -0 | 5,729.3952 | 48.350586 |
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1.83317... | [
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-555119 | SrTaF7 | P2_1/m | F-Sr-Ta | 18 | # generated using pymatgen
data_SrTaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96983500
_cell_length_b 6.82811883
_cell_length_c 7.33269000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.53239789
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 5.4935 | null | -0 | 3,314.334065 | 58.005665 |
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2.571710100395075,
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1.2104836398738161... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-555682 | Sn(SeO3)2 | P2_1/c | O-Se-Sn | 18 | # generated using pymatgen
data_Sn(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91364576
_cell_length_b 7.04286816
_cell_length_c 8.72031801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.12687422
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.003657 | 3.0796 | null | null | 1,443.757608 | 41.365253 |
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1.464296708... | [
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21,
21,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5594 | Sc2Si2O7 | C2/m | O-Sc-Si | 11 | # generated using pymatgen
data_Sc2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73692347
_cell_length_b 5.40394172
_cell_length_c 5.40394172
_cell_angle_alpha 105.28941146
_cell_angle_beta 97.77023584
_cell_angle_gamma 97.77023584
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 4.2788 | 158.948273 | 0 | 2,002.382452 | 156.501434 |
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4.92274559815086... | [
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] | [
37,
37,
46,
53,
53,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-567948 | Rb2Pd(IBr2)2 | I4/mmm | Br-I-Pd-Rb | 9 | # generated using pymatgen
data_Rb2Pd(IBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53158835
_cell_length_b 7.53158835
_cell_length_c 7.53158835
_cell_angle_alpha 106.43902628
_cell_angle_beta 111.00826353
_cell_angle_gamma 111.00826353
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.090343 | 0.544 | null | -0 | 6,230.286969 | 8.829029 |
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0.79425007559573... | [
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8,
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8,
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559415 | Na2Cu2Si4O11 | P-1 | Cu-Na-O-Si | 19 | # generated using pymatgen
data_Na2Cu2Si4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24055600
_cell_length_b 6.37405161
_cell_length_c 8.45649455
_cell_angle_alpha 97.39105072
_cell_angle_beta 96.75884720
_cell_angle_gamma 100.58468965
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.03959 | 0.0952 | null | null | 897.183017 | 61.795742 |
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11,
29,
29,
14,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm004773518> | NaCu2SiO4 | I-42m | Cu-Na-O-Si | 8 | # generated using pymatgen
data_NaCu2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92240317
_cell_length_b 4.92240317
_cell_length_c 4.92240317
_cell_angle_alpha 98.72971571
_cell_angle_beta 115.09454890
_cell_angle_gamma 115.09454890
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.074671 | null | null | 0.011221 | 1,082.804394 | 98.386589 |
[
2.8939267400000004,
1.6708093823540555,
5.4478207408240005,
-9.543422896385325e-16,
3.3416187647081124,
3.6704202591760007,
0,
0,
1.727733422921,
0,
0,
7.390507577078999,
2.8939267400000004,
1.6708093823540555,
1.3407370383990014,
-9.543422896385325e-16,
3.3416187647081124,
7.77750... | [
5.787853480000001,
0,
1.6395654512413613e-15,
-2.8939267400000017,
5.012428147062168,
3.5440381191079343e-16,
0,
0,
9.118241
] | [
55,
55,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557359 | Cs2Al2Sb2O7 | P-3m1 | Al-Cs-O-Sb | 13 | # generated using pymatgen
data_Cs2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78785348
_cell_length_b 5.78785348
_cell_length_c 9.11824100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 3.6378 | null | 0.000007 | 3,750.677815 | 25.867739 |
[
2.8762674436260234,
6.3124852125,
5.5106233727513745,
5.050857188429638,
2.1041617375,
2.188110624137535,
4.483098276594393,
2.1041617375,
6.442281060381533,
5.830526295863684,
6.3124852125,
0.5022851711423237,
5.335912811745202,
4.208323475,
-1.686223985716117,
5.335912811745202,
0,... | [
5.863539548039428,
0,
-1.8529615036691975,
-5.153709873435417e-16,
8.41664695,
5.153709873435417e-16,
0,
0,
10.2038176
] | [
19,
19,
41,
41,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-567177 | KNb(AgSe2)2 | Ama2 | Ag-K-Nb-Se | 16 | # generated using pymatgen
data_KNb(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14935463
_cell_length_b 8.41664695
_cell_length_c 10.20381760
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.53727363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 1.459 | null | null | 3,015.774446 | 16.382553 |
[
0,
0,
0,
0,
0,
3.121485205,
2.4899167799999997,
1.437554123192766,
4.682227807500001,
-1.2204990188872484e-15,
2.8751082463855324,
1.5607426025000006,
2.4899167799999997,
1.437554123192766,
1.560742602500001,
-1.2204990188872484e-15,
2.8751082463855324,
4.6822278075
] | [
4.97983356,
0,
1.4106720368996407e-15,
-2.489916780000002,
4.312662369578298,
3.049268614770285e-16,
0,
0,
6.24297041
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | alex<agm003203044> | Mg2Cd | P6_3/mmc | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97983356
_cell_length_b 4.97983356
_cell_length_c 6.24297041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097969 | null | null | -0 | 1,058.491128 | 41.214085 |
[
2.003231055,
2.02476001,
3.7900788058162242,
-1.2398079326440314e-16,
2.02476001,
8.983111475608316,
0,
0,
1.4970180101068258,
2.003231055,
0,
6.731581440955743,
2.003231055,
2.02476001,
0.6971261947805564,
-1.2398079326440314e-16,
2.02476001,
5.957347900129496,
0,
0,
4.53111... | [
4.00646211,
0,
2.4532504994583256e-16,
-2.4796158652880627e-16,
4.04952002,
2.4796158652880627e-16,
0,
0,
10.49267978
] | [
39,
39,
39,
39,
14,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003553195> | Y4SiNi3 | Pmm2 | Ni-Si-Y | 8 | # generated using pymatgen
data_Y4SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00646211
_cell_length_b 4.04952002
_cell_length_c 10.49267978
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009248 | null | null | 0.000686 | 2,173.723354 | 80.208405 |
[
0,
0,
0,
4.187744715453155,
2.951844847742812,
6.183865418444232,
1.8138003710727202,
1.981211904332798,
3.590923769426365,
6.561689059833589,
3.9224777911528252,
8.776807067462098,
3.033898473380746,
5.035452884740682,
5.627419224167449,
4.285873284725631,
2.772900825080207,
8.621... | [
5.823894057106527,
0,
3.2688152401016013,
2.5515953737997825,
5.903689695485624,
2.2764291867868627,
0,
0,
6.82248641
] | [
19,
41,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004774166> | KNb(AgSe2)2 | I222 | Ag-K-Nb-Se | 8 | # generated using pymatgen
data_KNb(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67853989
_cell_length_b 6.82248641
_cell_length_c 6.82248641
_cell_angle_alpha 70.50858434
_cell_angle_beta 60.69552364
_cell_angle_gamma 60.69552364
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.082803 | null | null | -0 | 3,015.774446 | 17.594664 |
[
2.0557685983718907,
3.5601485419491845,
4.544731202179016,
4.542188142505721,
7.460991136949185,
4.621077454854787,
1.2143615917883435,
5.854640929951343,
0.1270451385541041,
5.383595149089269,
1.9537983349513433,
9.0387635184797,
2.0291664945270482,
1.2706223946715727,
1.629918944763697... | [
6.5979567408776125,
0,
-0.3087415229661962,
-4.777154397944405e-16,
7.80168519,
4.777154397944405e-16,
0,
0,
9.47455018
] | [
11,
11,
51,
51,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-561303 | NaSb(PS3)2 | P2_1 | Na-P-S-Sb | 20 | # generated using pymatgen
data_NaSb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60517634
_cell_length_b 7.80168519
_cell_length_c 9.47455018
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.67911607
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.00644 | 2.1511 | null | null | 2,339.842117 | 15.54362 |
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