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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0,
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3.13780431,
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1.9213510022961... | [
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0,
6.27560862
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57,
57,
57,
50,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139088> | La3SnBr3 | Pm-3m | Br-La-Sn | 7 | # generated using pymatgen
data_La3SnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27560862
_cell_length_b 6.27560862
_cell_length_c 6.27560862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036615 | null | null | -0.000011 | 4,045.431926 | 20.559755 |
[
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5.8573121748531465... | [
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57,
57,
57,
50,
50,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003435225> | La3SnBr2 | C2/c | Br-La-Sn | 12 | # generated using pymatgen
data_La3SnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45611490
_cell_length_b 7.62550790
_cell_length_c 7.97543495
_cell_angle_alpha 80.59274152
_cell_angle_beta 70.46828047
_cell_angle_gamma 60.73215225
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068493 | null | null | 0.000051 | 3,717.353505 | 39.831791 |
[
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] | [
57,
57,
50,
35,
35
] | [
1,
1,
1
] | alex<agm002201417> | La2SnBr2 | P-3m1 | Br-La-Sn | 5 | # generated using pymatgen
data_La2SnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58574741
_cell_length_b 4.58574741
_cell_length_c 10.40185715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0 | 3,871.495727 | 20.06139 |
[
4.027287273373174,
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0,
10.94685098
] | [
57,
57,
50,
35,
35
] | [
1,
1,
1
] | alex<agm002257582> | La2SnBr2 | R-3m | Br-La-Sn | 5 | # generated using pymatgen
data_La2SnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57750092
_cell_length_b 4.57750092
_cell_length_c 10.94685098
_cell_angle_alpha 77.93164840
_cell_angle_beta 77.93164840
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.001026 | null | null | -0.000004 | 3,871.495727 | 20.499884 |
[
3.51887475,
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3.5188747499999997,
4.515693504740172,
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1.17295... | [
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10.10725043
] | [
56,
56,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-5792 | BaCuSn2 | Cmcm | Ba-Cu-Sn | 8 | # generated using pymatgen
data_BaCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69183300
_cell_length_b 4.86309600
_cell_length_c 10.10725043
_cell_angle_alpha 103.92045778
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | -0.000013 | 1,804.827136 | 41.012177 |
[
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2.883732896134838,
1.9074389225000001,
0.010162478423303563,
4.4780280564027874,
7.22611407058... | [
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6.641360133138989,
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0,
0,
7.62975569
] | [
56,
56,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002208916> | BaCuSn2 | Cmcm | Ba-Cu-Sn | 8 | # generated using pymatgen
data_BaCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37013585
_cell_length_b 6.98670734
_cell_length_c 7.62975569
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 108.08983749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061218 | null | null | -0 | 1,804.827136 | 47.557262 |
[
0,
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1.3180097663682484,
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0,
7.05547102
] | [
56,
29,
50,
50
] | [
1,
1,
1
] | alex<agm001991130> | BaCuSn2 | R-3m | Ba-Cu-Sn | 4 | # generated using pymatgen
data_BaCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52276273
_cell_length_b 4.52276273
_cell_length_c 7.05547102
_cell_angle_alpha 71.30595235
_cell_angle_beta 71.30595235
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090853 | null | null | 0 | 1,804.827136 | 48.104717 |
[
0,
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1.0752341927731122,
1.6247886259263922,
0.616806373512619,
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0,
0,
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] | [
56,
29,
29,
50,
50
] | [
1,
1,
1
] | alex<agm002919334> | Ba(CuSn)2 | I4/mmm | Ba-Cu-Sn | 5 | # generated using pymatgen
data_Ba(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64895038
_cell_length_b 4.64895038
_cell_length_c 6.54948940
_cell_angle_alpha 110.78789029
_cell_angle_beta 110.78789029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.099398 | null | null | -0.000129 | 1,766.228013 | 51.688599 |
[
2.19836418988671,
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1.4981689521757908,
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0.7438473018628837,
5.3705364525,
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... | [
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0,
12.43564206
] | [
20,
20,
20,
20,
20,
20,
83,
83,
83,
83,
8,
8
] | [
1,
1,
1
] | alex<agm003415504> | Ca3Bi2O | Cmcm | Bi-Ca-O | 12 | # generated using pymatgen
data_Ca3Bi2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73902681
_cell_length_b 7.16071527
_cell_length_c 12.43564206
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.64634618
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021073 | null | null | 0.000085 | 4,864.929117 | 37.125717 |
[
0,
0,
0,
3.0018509686209933,
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4.590190324479318,
0.6204806235529364,
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1.969881474150727,
3.0499136359036996,
2.4100684018331964,
2.700110571095843,
6.224435298450926
] | [
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1.5562264284713037,
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4.66999204524657,
1.420803045883322,
0,
0,
6.29731946
] | [
56,
29,
29,
50,
50
] | [
1,
1,
1
] | alex<agm002145918> | Ba(CuSn)2 | C2/m | Ba-Cu-Sn | 5 | # generated using pymatgen
data_Ba(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43235445
_cell_length_b 4.90979859
_cell_length_c 6.29731946
_cell_angle_alpha 73.17909141
_cell_angle_beta 69.44501948
_cell_angle_gamma 89.94612130
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.020517 | null | null | 0.000006 | 1,766.228013 | 47.830395 |
[
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2.3524023,
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... | [
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2.8808619470018716e-16,
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0,
10.96467295
] | [
56,
56,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002266836> | Ba(CuSn)2 | P4/nmm | Ba-Cu-Sn | 10 | # generated using pymatgen
data_Ba(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70480460
_cell_length_b 4.70480460
_cell_length_c 10.96467295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.03558 | null | null | 0 | 1,766.228013 | 53.67094 |
[
0,
0,
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3.113875939008813,
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1.3438216811455337,
1.568657297220661,
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] | [
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4.323850878461783,
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0,
0,
6.441710328698992
] | [
56,
29,
29,
50,
50
] | [
1,
1,
1
] | alex<agm002919333> | Ba(CuSn)2 | I4/mmm | Ba-Cu-Sn | 5 | # generated using pymatgen
data_Ba(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69950492
_cell_length_b 4.69950492
_cell_length_c 6.44171033
_cell_angle_alpha 111.39352227
_cell_angle_beta 111.39352227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.036862 | null | null | -0.000048 | 1,766.228013 | 51.877541 |
[
2.372894934758653,
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0.8674812692226141,
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5.272654018950697,
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8.79389950721603,
2.990997807428679,
2.47304976,
3.376526561255072,
1.754792062088627,
2.47304976,
10.690026964911656,
3.42183954748504,
2.47304976,
6.00706859512023... | [
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4.94609952,
3.02861247271613e-16,
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0,
14.84240986
] | [
56,
56,
56,
29,
29,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002268222> | Ba3Cu2Sn7 | Cmmm | Ba-Cu-Sn | 12 | # generated using pymatgen
data_Ba3Cu2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80879138
_cell_length_b 4.94609952
_cell_length_c 14.84240986
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.28475479
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.049633 | null | null | -0.000001 | 1,801.218137 | 41.039188 |
[
7.7712379850408135,
7.690285250775759,
8.145302868898764,
3.3070393012674115,
3.262339981309059,
10.338976029412088,
1.1142128657225228,
1.0191705941993205,
6.582315007654727,
5.578411549495926,
5.44711586366602,
4.388641847141403,
4.584135244808883,
2.185555030276852,
6.993356360079588,... | [
6.331132734541745,
0,
2.4167312765661837,
2.5543181162215918,
8.709455844975079,
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0,
0,
9.50122841
] | [
56,
56,
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29,
29,
29,
29,
29,
29,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003346040> | Ba2Cu3Sn5 | Ibam | Ba-Cu-Sn | 20 | # generated using pymatgen
data_Ba2Cu3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77671246
_cell_length_b 9.50122841
_cell_length_c 9.50122841
_cell_angle_alpha 72.79956781
_cell_angle_beta 69.10705514
_cell_angle_gamma 69.10705514
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.00959 | null | null | -0.000072 | 1,763.569258 | 45.136044 |
[
0.9827678235990824,
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2.2061492905878435,
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1.7183102365358494,
0.7353830968626144,
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4.009390551916981,
2.983295529893704,
4.704248777706711,
0.34249180930367945,
1.470... | [
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0,
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4.582160630762265,
-1.5542924786117216,
0,
0,
6.050117344673901
] | [
3,
3,
3,
3,
5,
5,
5,
5,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002157308> | LiBRh | Fddd | B-Li-Rh | 12 | # generated using pymatgen
data_LiBRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52255471
_cell_length_b 5.52255471
_cell_length_c 6.05011735
_cell_angle_alpha 106.34643411
_cell_angle_beta 106.34643411
_cell_angle_gamma 112.54066172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000005 | 7,243.79504 | 104.139633 |
[
2.1571811099999993,
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0.9111840662777901,
2.1571811099999993,
4.62857336372221,
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2.15718111,
1.85869464872221,
4.628573363722211,
2.15718111,
0.9111840662777898,
1.8586946487222102,
0,
0,
0,
-1.6960615511755668e-16,
2.769878715,
2.769878715,
-2.... | [
4.31436222,
0,
2.641784941542634e-16,
-3.3921231023511336e-16,
5.53975743,
3.3921231023511336e-16,
0,
0,
5.53975743
] | [
3,
3,
3,
3,
5,
5,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002987174> | Li2BRh2 | P4/mbm | B-Li-Rh | 10 | # generated using pymatgen
data_Li2BRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31436222
_cell_length_b 5.53975743
_cell_length_c 5.53975743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088616 | null | null | -0.000002 | 7,489.737271 | 82.941101 |
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52
] | [
1,
1,
1
] | alex<agm003559053> | Cs3SiTe4 | Imm2 | Cs-Si-Te | 8 | # generated using pymatgen
data_Cs3SiTe4
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_cell_length_a 6.88089698
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63,
63,
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53
] | [
1,
1,
1
] | mp-569689 | Eu2PI | R-3m | Eu-I-P | 4 | # generated using pymatgen
data_Eu2PI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40039045
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63,
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] | [
1,
1,
1
] | alex<agm002233098> | Eu2PI | P-3m1 | Eu-I-P | 4 | # generated using pymatgen
data_Eu2PI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31873398
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_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | 0.039115 | null | null | 0.107001 | 3,701.302243 | 20.615103 |
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12,
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12,
12,
12,
12,
12,
12,
12,
83
] | [
1,
1,
1
] | mp-1027953 | YMg14Bi | Amm2 | Bi-Mg-Y | 16 | # generated using pymatgen
data_YMg14Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41899615
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_cell_angle_alpha 90.00000000
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_chemical_formula_structural... | 0.076229 | 0 | null | -0 | 2,593.679228 | 37.975044 |
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63,
63,
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15,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002349960> | Eu3PI3 | Pm-3m | Eu-I-P | 7 | # generated using pymatgen
data_Eu3PI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36998633
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_cell_angle_alpha 90.00000000
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_chemical_formula_structural ... | 0.091941 | null | null | 0.08126 | 3,917.401275 | 18.425772 |
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56,
56,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | mp-9767 | BaAs2Pd | Cmcm | As-Ba-Pd | 8 | # generated using pymatgen
data_BaAs2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64309700
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_cell_angle_alpha 105.19539792
_cell_angle_beta 90.00000000
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_chemical_formula_structural ... | 0 | 0 | null | 0 | 4,488.386398 | 60.097168 |
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33,
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33,
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46,
46
] | [
1,
1,
1
] | alex<agm003633225> | BaAs2Pd | C2/c | As-Ba-Pd | 8 | # generated using pymatgen
data_BaAs2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00510713
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_chemical_formula_structural ... | 0.094981 | null | null | 0.000035 | 4,488.386398 | 50.12595 |
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33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003403550> | Ba2AsPd2 | C2/m | As-Ba-Pd | 10 | # generated using pymatgen
data_Ba2AsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58711101
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_cell_length_c 11.26598839
_cell_angle_alpha 79.95613769
_cell_angle_beta 78.25348085
_cell_angle_gamma 68.80340416
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_chemical_formula_structural... | 0.076618 | null | null | -0.000001 | 4,683.566032 | 44.362137 |
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... | [
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46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003346674> | Ba2As5Pd3 | Ibam | As-Ba-Pd | 20 | # generated using pymatgen
data_Ba2As5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69313239
_cell_length_b 8.87916651
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_cell_angle_alpha 73.38275651
_cell_angle_beta 67.85814870
_cell_angle_gamma 67.85814870
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.067773 | null | null | -0 | 4,836.458232 | 61.53968 |
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56,
33,
33,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003484116> | Ba(AsPd3)2 | P4/mmm | As-Ba-Pd | 9 | # generated using pymatgen
data_Ba(AsPd3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22673210
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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_structura... | 0.051812 | null | null | 0.000395 | 6,506.912248 | 99.581238 |
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33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003381024> | Ba3(AsPd)4 | C2/m | As-Ba-Pd | 11 | # generated using pymatgen
data_Ba3(AsPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48889587
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_cell_length_c 13.12326508
_cell_angle_alpha 100.21652936
_cell_angle_beta 99.77974817
_cell_angle_gamma 90.01462318
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_chemical_formula_structu... | 0.011534 | null | null | 0.000046 | 4,881.307066 | 62.69035 |
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46,
46,
46,
46,
46,
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46
] | [
1,
1,
1
] | alex<agm003748763> | BaAsPd4 | Pmma | As-Ba-Pd | 12 | # generated using pymatgen
data_BaAsPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17319384
_cell_length_b 7.62075434
_cell_length_c 7.99804347
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083608 | null | null | 0 | 6,303.179541 | 97.220383 |
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33,
33,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003366094> | Ba2As4Pd5 | Fmmm | As-Ba-Pd | 11 | # generated using pymatgen
data_Ba2As4Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10202971
_cell_length_b 6.32443995
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_cell_angle_alpha 79.19904628
_cell_angle_beta 67.14153352
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.055313 | null | null | -0 | 5,501.651784 | 76.974831 |
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46,
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003426747> | BaAs2Pd3 | C2/m | As-Ba-Pd | 12 | # generated using pymatgen
data_BaAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23469890
_cell_length_b 7.95443663
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_cell_angle_alpha 112.91276346
_cell_angle_beta 104.64832925
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.017027 | null | null | 0 | 5,720.86433 | 80.227409 |
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] | [
58,
58,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | mp-1025521 | CeSi2Ru | P2_1/m | Ce-Ru-Si | 8 | # generated using pymatgen
data_CeSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08695200
_cell_length_b 4.45205400
_cell_length_c 8.24391145
_cell_angle_alpha 102.73032570
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.002876 | 4,368.791049 | 121.639374 |
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] | [
56,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003456978> | Ba(AsPd2)2 | Cmmm | As-Ba-Pd | 7 | # generated using pymatgen
data_Ba(AsPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52817863
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.0104 | null | null | -0.000039 | 6,061.111998 | 76.621918 |
[
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63,
63,
63,
63,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-581678 | LiEu2Si3 | C2/m | Eu-Li-Si | 12 | # generated using pymatgen
data_LiEu2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48489391
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_chemical_formula_structural ... | 0 | 0 | null | -0.000026 | 2,671.519555 | 48.828403 |
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1,
1,
1
] | alex<agm002159517> | LiEu2Si | Fm-3m | Eu-Li-Si | 4 | # generated using pymatgen
data_LiEu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31031128
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_chemical_formula_structural ... | 0.045058 | null | null | 0.135316 | 2,948.521114 | 40.874523 |
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3,
3,
63,
14
] | [
1,
1,
1
] | alex<agm002218470> | Li2EuSi | Fm-3m | Eu-Li-Si | 4 | # generated using pymatgen
data_Li2EuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76275017
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_chemical_formula_structural ... | 0.010082 | null | null | 0.091782 | 2,874.61449 | 38.779209 |
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63,
63,
63,
63,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002159512> | Li(EuSi)2 | P4/mbm | Eu-Li-Si | 10 | # generated using pymatgen
data_Li(EuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39291198
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_chemical_formula_structural... | 0.066947 | null | null | 0.113004 | 2,799.422406 | 46.041641 |
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-607953 | FeSeBr7 | Pc | Br-Fe-Se | 18 | # generated using pymatgen
data_FeSeBr7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75377100
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52,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-569149 | K2TeCl6 | Fm-3m | Cl-K-Te | 9 | # generated using pymatgen
data_K2TeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33716375
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_chemical_formula_structural ... | 0 | 2.5557 | null | null | 3,601.624698 | 6.792115 |
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17,
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17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003486294> | K2TeCl6 | P4_2/mnm | Cl-K-Te | 18 | # generated using pymatgen
data_K2TeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93637798
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_chemical_formula_structural ... | 0.011309 | null | null | -0 | 3,601.624698 | 11.157995 |
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17,
17,
17,
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17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003572460> | K3TeCl6 | P2_1/c | Cl-K-Te | 20 | # generated using pymatgen
data_K3TeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51190295
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077206 | null | null | 0.00292 | 3,909.068735 | 9.937932 |
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17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003735930> | KTeCl4 | C2/c | Cl-K-Te | 12 | # generated using pymatgen
data_KTeCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55498800
_cell_length_b 7.63291357
_cell_length_c 8.45300512
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.059559 | null | null | 0 | 3,628.617132 | 8.684434 |
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14,
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14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003619845> | CeSi2Ru | Pnma | Ce-Ru-Si | 16 | # generated using pymatgen
data_CeSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11035706
_cell_length_b 6.90994511
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_chemical_formula_structural ... | 0.019319 | null | null | 0.000414 | 4,368.791049 | 126.55983 |
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52,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003766333> | KTeCl6 | R-3m | Cl-K-Te | 8 | # generated using pymatgen
data_KTeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99912440
_cell_length_b 6.99912440
_cell_length_c 7.61570093
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066558 | null | null | -0.000043 | 3,230.817337 | 4.776411 |
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62,
62,
62,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-570159 | SmZnSn | P6_3/mmc | Sm-Sn-Zn | 12 | # generated using pymatgen
data_SmZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55387039
_cell_length_b 4.55387039
_cell_length_c 16.30690900
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0 | 2,332.968886 | 56.37344 |
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] | [
62,
30,
50
] | [
1,
1,
1
] | alex<agm001263838> | SmZnSn | P3m1 | Sm-Sn-Zn | 3 | # generated using pymatgen
data_SmZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22308992
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_cell_angle_alpha 120.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
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62,
62,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm002360315> | SmZnSn | P6_3/mmc | Sm-Sn-Zn | 6 | # generated using pymatgen
data_SmZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66261982
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.093542 | null | null | 0 | 2,332.968886 | 50.807728 |
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30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002246905> | SmZnSn | Pnma | Sm-Sn-Zn | 12 | # generated using pymatgen
data_SmZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49572737
_cell_length_b 7.30096560
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087958 | null | null | 0 | 2,332.968886 | 42.373158 |
[
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] | [
62,
30,
50
] | [
1,
1,
1
] | alex<agm001023214> | SmZnSn | P-6m2 | Sm-Sn-Zn | 3 | # generated using pymatgen
data_SmZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23281204
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096073 | null | null | -0.000019 | 2,332.968886 | 42.679806 |
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11.42091448287... | [
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0,
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0,
0,
19.09475198
] | [
62,
62,
62,
62,
62,
30,
30,
30,
30,
50
] | [
1,
1,
1
] | alex<agm003642339> | Sm5Zn4Sn | P4/mmm | Sm-Sn-Zn | 10 | # generated using pymatgen
data_Sm5Zn4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60770020
_cell_length_b 3.60770020
_cell_length_c 19.09475198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.074075 | null | null | 0.000179 | 2,665.402165 | 60.460499 |
[
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5.045500389258163,
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5.6471425475923915,
3.260379270004656,
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62,
62,
30,
30,
30,
30,
30,
30,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002326018> | Sm2(Zn2Sn)3 | P-62m | Sm-Sn-Zn | 11 | # generated using pymatgen
data_Sm2(Zn2Sn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25102446
_cell_length_b 7.98467471
_cell_length_c 7.98467471
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.095464 | null | null | 0.000051 | 2,142.089042 | 58.297127 |
[
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2.801943019650788,
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3.471243317788563,
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0,
0
] | [
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0,
0,
7.54917553
] | [
62,
62,
30,
30,
50
] | [
1,
1,
1
] | alex<agm002324311> | Sm2Zn2Sn | Cmmm | Sm-Sn-Zn | 5 | # generated using pymatgen
data_Sm2Zn2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60919557
_cell_length_b 4.57849101
_cell_length_c 7.54917553
_cell_angle_alpha 107.65257635
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.060902 | null | null | 0.004576 | 2,491.098923 | 57.311455 |
[
2.18545055,
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10.649222008747874,
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0,
4.7299135921387,
0,
0,
6.816292348607489,
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0,
11.56660747
] | [
62,
62,
62,
62,
30,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003553692> | Sm4ZnSn3 | Pmm2 | Sm-Sn-Zn | 8 | # generated using pymatgen
data_Sm4ZnSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37090110
_cell_length_b 4.52998254
_cell_length_c 11.56660747
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.080414 | null | null | 0.001609 | 2,501.076855 | 50.864796 |
[
0,
0,
0,
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2.81489708,
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1.8004044999999995,
2.4377723803186373,
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1.8004044999999995,
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1.4074485399... | [
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0,
0,
5.62979416
] | [
58,
14,
14,
44,
44,
44
] | [
1,
1,
1
] | mp-30043 | CeSi2Ru3 | P6/mmm | Ce-Ru-Si | 6 | # generated using pymatgen
data_CeSi2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60080900
_cell_length_b 5.62979416
_cell_length_c 5.62979416
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.05613 | 0 | null | 0.000008 | 5,838.294524 | 184.915573 |
[
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1.2640188405458117,
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1.... | [
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0,
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51,
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51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-569590 | Yb4Sb6Rh7 | Im-3m | Rh-Sb-Yb | 17 | # generated using pymatgen
data_Yb4Sb6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58411305
_cell_length_b 7.58411305
_cell_length_c 7.58411305
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0 | null | null | 4,849.288062 | 101.807404 |
[
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7.140582415916329,
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4.274698738197214,
2.46799846720... | [
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7.140582415916329,
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0,
8.24523436
] | [
70,
70,
70,
70,
70,
70,
51,
51,
45
] | [
1,
1,
1
] | alex<agm002308992> | Yb6Sb2Rh | P-62m | Rh-Sb-Yb | 9 | # generated using pymatgen
data_Yb6Sb2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39130621
_cell_length_b 8.24523436
_cell_length_c 8.24523436
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.08098 | null | null | 0.000009 | 3,516.918707 | 38.839775 |
[
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1.5147753433560656,
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0,
4.89124407,
2.19185114,
2.19185114,
4.89124407,
2.19185114,
2.19185114,
2.684243482808477... | [
4.38370228,
0,
2.684243482808477e-16,
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4.38370228,
2.684243482808477e-16,
0,
0,
9.78248814
] | [
70,
70,
51,
51,
51,
51,
45,
45
] | [
1,
1,
1
] | alex<agm002235716> | YbSb2Rh | P4/nmm | Rh-Sb-Yb | 8 | # generated using pymatgen
data_YbSb2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38370228
_cell_length_b 4.38370228
_cell_length_c 9.78248814
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066451 | null | null | 0.00129 | 4,211.32106 | 63.783764 |
[
6.206610601605531,
2.7134816484350166,
9.51194103364643,
6.206610601605531,
4.580344661564983,
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4.580344661564983,
1.7240366224676555,
5.617927532268075,
0.7968984448063566,
7.720944908615... | [
6.684633704438898,
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34,
34,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-570270 | NbSeCl3 | P2/c | Cl-Nb-Se | 20 | # generated using pymatgen
data_NbSeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75510401
_cell_length_b 7.29382631
_cell_length_c 12.20916953
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.28329186
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084383 | 0.7559 | null | null | 4,051.171191 | 7.273499 |
[
3.8214164981189542,
6.463838592671317,
4.787328910382851,
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6.463695620704897,
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6.23910977784463,
0.9210770282437263,
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0.48188897890276655,
0.9212200002101472,
10.507468030641613,
2.2715668276462946,
4.547274274085837,
3.92157037536824... | [
6.721277398733953,
0,
0.8296573227246102,
3.339248877229631,
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0,
12.24057128
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34,
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34,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142967> | NbSeCl3 | C2/c | Cl-Nb-Se | 20 | # generated using pymatgen
data_NbSeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77228921
_cell_length_b 8.11465362
_cell_length_c 12.24057128
_cell_angle_alpha 87.17417578
_cell_angle_beta 82.96315088
_cell_angle_gamma 65.51541223
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085586 | null | null | 0 | 4,051.171191 | 6.640415 |
[
3.464622849999999,
3.6709401942559015,
1.5342019497012467,
4.911438888998993,
1.1649813055040914,
1.5342019497012465,
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3.4646228500000005,
2.000300935088028,
3.4480390843061945,
3.4646228500000005,
0.015851144723992603,
6.9174051... | [
6.929245700000001,
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1.9628955522355005e-15,
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6.000902805264084,
4.2429392835052806e-16,
0,
0,
6.97007908
] | [
41,
41,
41,
34,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002205100> | Nb3SeCl7 | P3m1 | Cl-Nb-Se | 11 | # generated using pymatgen
data_Nb3SeCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92924570
_cell_length_b 6.92924570
_cell_length_c 6.97007908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0.000023 | 4,910.469992 | 14.113255 |
[
5.941502425927402,
4.201276655809589,
10.290984074999997,
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0,
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1.666010272315349,
1.1780471610806285,
6.860656049999999,
2.813505944800142,
4.423655046665489,
8.84817... | [
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3.4303280249999992,
1.980500808642466,
5.6017022077461185,
3.430328024999999,
0,
0,
6.860656049999999
] | [
55,
55,
55,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002271187> | Cs3IrF6 | Fm-3m | Cs-F-Ir | 10 | # generated using pymatgen
data_Cs3IrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86065605
_cell_length_b 6.86065605
_cell_length_c 6.86065605
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026544 | null | null | -0 | 6,117.623801 | 30.081343 |
[
5.998353435826576,
4.120699434973224,
9.861909810938391,
1.9240432493120816,
1.4001775470479083,
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0,
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3.961198342569329,
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2.4472788902348377,
1.397150891868825,
6.424927693499317,
2.946124381073762,
4.123726090152307,
5.500... | [
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3.152417880963219,
2.077692173784479,
5.520876982021132,
3.142241358823281,
0,
0,
6.9943629
] | [
55,
55,
55,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003571554> | Cs3IrF6 | C2/m | Cs-F-Ir | 10 | # generated using pymatgen
data_Cs3IrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64065579
_cell_length_b 6.68360443
_cell_length_c 6.99436290
_cell_angle_alpha 61.95650298
_cell_angle_beta 61.65921479
_cell_angle_gamma 60.21234267
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018707 | null | null | 0.000035 | 6,117.623801 | 19.441265 |
[
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3.800099613343376,
4.871834815066864,
3.815075557033842,
2.94980507489385,
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3.604909630519842,
2.3943048108409717,
1.8512693592240712,
8.158060623804337,
4.31974664467065,
5.082603171302498,
3.604909630519842,
2... | [
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] | [
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6,
6,
6,
6,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-616196 | OsC3I2O3 | C2/m | C-I-O-Os | 18 | # generated using pymatgen
data_OsC3I2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16325034
_cell_length_b 7.16325034
_cell_length_c 10.41109570
_cell_angle_alpha 76.81561675
_cell_angle_beta 76.81561675
_cell_angle_gamma 73.10469177
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.040056 | 1.7956 | null | null | 5,664.770518 | 6.727947 |
[
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0.08812468580481667,
3.751137027316726,
3.075580357753988,
2.3310734619636544,
3.7511370273167257,
... | [
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55,
55,
19,
83,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004892559> | Cs2KBiF8 | I-4m2 | Bi-Cs-F-K | 12 | # generated using pymatgen
data_Cs2KBiF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48697369
_cell_length_b 6.48697369
_cell_length_c 7.54840887
_cell_angle_alpha 115.44798116
_cell_angle_beta 115.44798116
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.012574 | null | null | 0.000033 | 5,043.329746 | 38.721401 |
[
2.107787,
0,
4.578561812664001,
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2.107787,
2.158144187336,
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2.107787,
5.47596515563,
0,
0,
0,
2.107787,
2.107787,
2.581294602834402e-16
] | [
4.215574,
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2.581294602834402e-16,
-2.581294602834402e-16,
4.215574,
2.581294602834402e-16,
0,
0,
6.736706
] | [
58,
58,
14,
14,
44,
44
] | [
1,
1,
1
] | mp-8653 | CeSiRu | P4/nmm | Ce-Ru-Si | 6 | # generated using pymatgen
data_CeSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21557400
_cell_length_b 4.21557400
_cell_length_c 6.73670600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049036 | 0 | null | 0.005021 | 4,720.161993 | 133.659256 |
[
-2.1669003916151626e-16,
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4.80436044,
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6.65784219693... | [
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004957458> | CsK2BiF6 | P2_1/c | Bi-Cs-F-K | 20 | # generated using pymatgen
data_CsK2BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67557986
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_cell_angle_beta 91.19545403
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015449 | null | null | 0.000026 | 5,215.236367 | 27.545443 |
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81,
81,
48,
50,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-570076 | Tl2CdSnTe4 | I-42m | Cd-Sn-Te-Tl | 8 | # generated using pymatgen
data_Tl2CdSnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13660399
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_symmetry_Int_Tables_number 1
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52,
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52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004761542> | Tl2CdSnTe4 | Pmn2_1 | Cd-Sn-Te-Tl | 16 | # generated using pymatgen
data_Tl2CdSnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29258405
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52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm005032814> | TlCdSnTe3 | P2_1/m | Cd-Sn-Te-Tl | 12 | # generated using pymatgen
data_TlCdSnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42893374
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_chemical_formula_structur... | 0.069031 | null | null | -0 | 4,326.363371 | 24.392189 |
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67,
29,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-616166 | Ba2Ho(CuO2)3 | P4/mmm | Ba-Cu-Ho-O | 12 | # generated using pymatgen
data_Ba2Ho(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87371582
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67,
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8,
8,
8,
8,
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8
] | [
1,
1,
1
] | mp-6616 | Ba2HoCu3O7 | Pmmm | Ba-Cu-Ho-O | 13 | # generated using pymatgen
data_Ba2HoCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83672900
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_chemical_formula_structur... | 0.03169 | 0 | null | 0.000041 | 2,000.682888 | 105.229187 |
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49,
49,
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29,
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7,
7,
7,
7
] | [
1,
1,
1
] | mp-571541 | Sr8In4Cu3N5 | Immm | Cu-In-N-Sr | 20 | # generated using pymatgen
data_Sr8In4Cu3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85980600
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | 0.000473 | 2,352.304537 | 55.102448 |
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-6134 | LiCaAlF6 | P-31c | Al-Ca-F-Li | 18 | # generated using pymatgen
data_LiCaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07894644
_cell_length_b 5.07894644
_cell_length_c 9.73116585
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 7.6316 | null | null | 1,527.926506 | 49.922112 |
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20,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005087798> | LiCaAlF6 | P312 | Al-Ca-F-Li | 9 | # generated using pymatgen
data_LiCaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87765838
_cell_length_b 5.07616401
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.001004 | null | null | 0 | 1,527.926506 | 50.246777 |
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3,
20,
13,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004911123> | Li2CaAlF8 | P2/m | Al-Ca-F-Li | 12 | # generated using pymatgen
data_Li2CaAlF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55516151
_cell_length_b 4.61838126
_cell_length_c 6.55647416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.23432987
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.087574 | null | null | 0.002809 | 1,602.995569 | 56.867897 |
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14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002188100> | CeSiRu | Pnma | Ce-Ru-Si | 12 | # generated using pymatgen
data_CeSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38672150
_cell_length_b 6.68130131
_cell_length_c 7.40363598
_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 | -0.00001 | 4,720.161993 | 127.129501 |
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72,
81,
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29,
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34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-9397 | HfTlCuSe3 | Cmcm | Cu-Hf-Se-Tl | 12 | # generated using pymatgen
data_HfTlCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85306400
_cell_length_b 7.69899772
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.49121352
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.002495 | 0.42 | null | -0 | 3,421.570094 | 25.058193 |
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81,
81,
29,
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34,
34,
34,
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34,
34
] | [
1,
1,
1
] | alex<agm002208847> | HfTlCuSe3 | P2_1/m | Cu-Hf-Se-Tl | 12 | # generated using pymatgen
data_HfTlCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85576442
_cell_length_b 8.24170210
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_cell_angle_alpha 113.40377930
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0 | 3,421.570094 | 28.843761 |
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81,
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29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004559259> | HfTl2(CuSe2)2 | C2/m | Cu-Hf-Se-Tl | 9 | # generated using pymatgen
data_HfTl2(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91764209
_cell_length_b 7.45522395
_cell_length_c 8.01404612
_cell_angle_alpha 108.10246522
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.23298917
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.007911 | null | null | 0.000017 | 3,797.159957 | 24.675011 |
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34,
34
] | [
1,
1,
1
] | alex<agm004635551> | Hf2Tl3CuSe6 | C2/m | Cu-Hf-Se-Tl | 12 | # generated using pymatgen
data_Hf2Tl3CuSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73901658
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_cell_angle_alpha 82.12941646
_cell_angle_beta 74.03540348
_cell_angle_gamma 60.14078088
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.09006 | null | null | -0.000038 | 3,919.957956 | 31.184713 |
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8.18601984
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72,
72,
81,
81,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004583880> | Hf2Tl2CuSe6 | C2/m | Cu-Hf-Se-Tl | 11 | # generated using pymatgen
data_Hf2Tl2CuSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60035214
_cell_length_b 6.70747295
_cell_length_c 8.18601984
_cell_angle_alpha 82.09296854
_cell_angle_beta 73.76381749
_cell_angle_gamma 60.52690417
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.089092 | null | null | 0.002875 | 3,515.279352 | 29.678303 |
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47,
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-570887 | K2Ag2SnSe4 | P2/c | Ag-K-Se-Sn | 18 | # generated using pymatgen
data_K2Ag2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01734900
_cell_length_b 7.69126700
_cell_length_c 11.71738393
_cell_angle_alpha 103.06797460
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0.8472 | null | -0.000003 | 2,271.952098 | 18.21981 |
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19,
47,
47,
50,
50,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm005024917> | KAgSnSe3 | P2_1/m | Ag-K-Se-Sn | 12 | # generated using pymatgen
data_KAgSnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16689774
_cell_length_b 9.05861495
_cell_length_c 9.50980402
_cell_angle_alpha 106.14987423
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.056118 | null | null | -0.000007 | 2,134.150568 | 20.75305 |
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19,
47,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004761596> | K2AgSnSe4 | I-42m | Ag-K-Se-Sn | 8 | # generated using pymatgen
data_K2AgSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77464252
_cell_length_b 6.77464252
_cell_length_c 6.77464252
_cell_angle_alpha 106.49286797
_cell_angle_beta 106.49286797
_cell_angle_gamma 115.60776832
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.082336 | null | null | 0.004223 | 2,423.504886 | 18.198046 |
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20,
20,
30,
30,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-569617 | Ca3Zn2(CuP2)2 | P-3m1 | Ca-Cu-P-Zn | 11 | # generated using pymatgen
data_Ca3Zn2(CuP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04216201
_cell_length_b 4.04216201
_cell_length_c 14.71145200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0 | 0.0429 | null | -0 | 2,492.650621 | 68.840515 |
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11.677643678856999... | [
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30,
30,
30,
30,
29,
29,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-571306 | Ca2Zn2CuP3 | P6_3/mmc | Ca-Cu-P-Zn | 16 | # generated using pymatgen
data_Ca2Zn2CuP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04433992
_cell_length_b 4.04433992
_cell_length_c 21.53438300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0.2778 | null | 0.000002 | 2,552.804473 | 68.444916 |
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12.071278302944,
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0,
16.126172
] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1039056 | MgCd2 | P-3m1 | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11631615
_cell_length_b 3.11631615
_cell_length_c 16.12617200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098662 | 0 | null | 0 | 1,221.951454 | 41.426132 |
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0,
2.91338371,
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0,
0
] | [
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0,
0,
5.82676742
] | [
58,
58,
14,
14,
44,
44
] | [
1,
1,
1
] | alex<agm001012327> | CeSiRu | Cmcm | Ce-Ru-Si | 6 | # generated using pymatgen
data_CeSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55761892
_cell_length_b 5.70771032
_cell_length_c 5.82676742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.15871160
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050838 | null | null | -0.00012 | 4,720.161993 | 127.23082 |
[
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6.849039994864431,
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81,
80,
80,
46,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-569675 | Tl2Hg2PdCl8 | C2/m | Cl-Hg-Pd-Tl | 13 | # generated using pymatgen
data_Tl2Hg2PdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75055354
_cell_length_b 6.75055354
_cell_length_c 10.21706898
_cell_angle_alpha 74.23678667
_cell_angle_beta 74.23678667
_cell_angle_gamma 62.12255307
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.003275 | 1.7216 | null | null | 4,314.564547 | 9.068397 |
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0,
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5.067412586272885,
... | [
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80,
80,
46,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004915151> | TlHg2PdCl8 | P-1 | Cl-Hg-Pd-Tl | 12 | # generated using pymatgen
data_TlHg2PdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56986017
_cell_length_b 7.61147984
_cell_length_c 7.96844045
_cell_angle_alpha 86.35880290
_cell_angle_beta 79.78652999
_cell_angle_gamma 87.79342160
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.064493 | null | null | 0.0025 | 3,865.927309 | 8.071697 |
[
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5.76237391559402,
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5.399830175... | [
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] | [
81,
80,
46,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005099963> | TlHgPdCl6 | C2 | Cl-Hg-Pd-Tl | 9 | # generated using pymatgen
data_TlHgPdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66439492
_cell_length_b 6.66439492
_cell_length_c 6.88533275
_cell_angle_alpha 91.40045201
_cell_angle_beta 91.40045201
_cell_angle_gamma 116.34960774
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.053937 | null | null | 0.003637 | 4,309.775928 | 10.177298 |
[
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3.920766570313861,
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1.934835794258... | [
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] | [
56,
65,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005093046> | BaTbRuO6 | P312 | Ba-O-Ru-Tb | 9 | # generated using pymatgen
data_BaTbRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61882041
_cell_length_b 5.61882041
_cell_length_c 5.63613722
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.068159 | null | null | 0.006492 | 3,375.259677 | 80.914543 |
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2.970736842521214,
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3.562366413618... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004492662> | Ba2Tb(RuO4)3 | R-3m | Ba-O-Ru-Tb | 18 | # generated using pymatgen
data_Ba2Tb(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99849363
_cell_length_b 6.99849363
_cell_length_c 6.99849363
_cell_angle_alpha 63.25945564
_cell_angle_beta 63.25945564
_cell_angle_gamma 63.25945564
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.077991 | null | null | 0.00482 | 3,925.623662 | 95.00235 |
[
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7.005831760120429,
4.953871145433239,
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5.765527111136447,
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9.986185888... | [
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55,
55,
19,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-571124 | Cs2KScCl6 | Fm-3m | Cl-Cs-K-Sc | 10 | # generated using pymatgen
data_Cs2KScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83791522
_cell_length_b 7.83791522
_cell_length_c 7.83791522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.7113 | null | 0.000001 | 4,262.040078 | 7.560251 |
[
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0,
0,
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7.5971172177... | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004706512> | Cs4KSc3Cl12 | Im-3m | Cl-Cs-K-Sc | 20 | # generated using pymatgen
data_Cs4KSc3Cl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30453035
_cell_length_b 9.30453035
_cell_length_c 9.30453035
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.054627 | null | null | 0.003146 | 4,169.936332 | 16.744333 |
[
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2.606935804551... | [
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41,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-569578 | NbI5 | P-1 | I-Nb | 12 | # generated using pymatgen
data_NbI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67343180
_cell_length_b 8.20218271
_cell_length_c 10.73925962
_cell_angle_alpha 109.58089237
_cell_angle_beta 91.09754018
_cell_angle_gamma 115.93524478
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.94 | null | 0.000004 | 5,310.875505 | 3.402645 |
[
0,
0,
0,
3.3917019999999996,
6.803443757830642,
3.9279700849999974,
1.695851,
5.581276237671212e-16,
2.27757060626589,
5.087553,
4.8310097538916565,
5.066755388132943,
5.087553,
1.3766040678171178e-16,
5.57836956373411,
1.6958509999999998,
1.9724340039389863,
6.717154866867054,
5... | [
6.783404,
0,
4.153636997961676e-16,
-4.1659078106031686e-16,
6.803443757830642,
-3.9279700850000028,
0,
0,
7.85594017
] | [
41,
41,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-570722 | NbI3 | P6_3/mcm | I-Nb | 8 | # generated using pymatgen
data_NbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78340400
_cell_length_b 7.85594017
_cell_length_c 7.85594017
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.046318 | 0 | 3.5676 | -0.007445 | 5,584.649476 | 5.359581 |
[
-1.8336505499255233,
5.169143284975626,
-0.8297727895630118,
5.434470457589472,
0.7408424160629896,
6.935384860436988,
-0.6360566618512759,
2.640608087959994,
5.7481865989679175,
2.6382846136958182,
0.6456264000341286,
5.7481865989679175,
0.8396830080473568,
1.3781623902941662,
1.7118715... | [
6.650406882606535,
0,
-0.8297727895630118,
-3.049586974942586,
5.909985701038615,
-0.8297727895630118,
0,
0,
7.76515765
] | [
41,
41,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002294562> | NbI3 | C2/m | I-Nb | 8 | # generated using pymatgen
data_NbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70197244
_cell_length_b 6.70197244
_cell_length_c 7.76515765
_cell_angle_alpha 97.11205361
_cell_angle_beta 97.11205361
_cell_angle_gamma 115.86156657
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.053279 | null | null | -0.00001 | 5,584.649476 | 5.543757 |
[
0.6694620349392044,
1.0655176325,
0.8917229653389035,
3.417162188690652,
3.1965528975,
4.784104434090314,
1.240389143846662,
1.0655176325,
4.267628811713344,
2.8462350797831943,
3.1965528975,
1.4081985877158743,
3.04880544631921,
1.0655176325,
2.6328341111652205,
1.0378187773106469,
... | [
4.0866242236298564,
0,
-0.8076905805707827,
-2.6097655161523814e-16,
4.26207053,
2.6097655161523814e-16,
0,
0,
6.48351798
] | [
58,
58,
14,
14,
44,
44
] | [
1,
1,
1
] | alex<agm002319074> | CeSiRu | P2_1/m | Ce-Ru-Si | 6 | # generated using pymatgen
data_CeSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16567661
_cell_length_b 4.26207053
_cell_length_c 6.48351798
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.17999353
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059376 | null | null | 0.001394 | 4,720.161993 | 129.783722 |
[
7.478746758054124,
5.18302020850906,
8.105347793509397,
1.0726834987557585,
0.7388906786640671,
4.676641432500654,
2.2336989370622926,
4.5511784916938085,
8.159892754809945,
5.580873738595005,
5.265281354204564,
5.728377435777347,
2.7000415384824974,
3.26337091046312,
4.19239240086567,
... | [
6.248257826617586,
0,
2.430614344511043,
2.3031724301922964,
5.921910887173127,
2.1449377014990083,
0,
0,
8.20643718
] | [
41,
41,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002225718> | NbI3 | P-1 | I-Nb | 8 | # generated using pymatgen
data_NbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70437260
_cell_length_b 6.70629477
_cell_length_c 8.20643718
_cell_angle_alpha 71.34678358
_cell_angle_beta 68.74362990
_cell_angle_gamma 64.14947440
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | 0.052937 | null | null | 0.000002 | 5,584.649476 | 5.451814 |
[
5.491641625992687,
0.7536923008782579,
7.303270081774804,
-1.7282967419956892,
5.2666931936727295,
-0.22464428977101233,
2.8197171333552347,
0.8875748977870366,
5.857842925624365,
-0.4269176935557506,
2.9182384026972557,
5.845875177297058,
0.6802778148886721,
1.1020189219680196,
1.965391... | [
6.698384436451072,
0,
-0.18991941951843794,
-2.9350395524540747,
6.020385494550987,
-0.2300482284777696,
0,
0,
7.49859344
] | [
41,
41,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002377281> | NbI3 | C2/m | I-Nb | 8 | # generated using pymatgen
data_NbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70107629
_cell_length_b 6.70167299
_cell_length_c 7.49859344
_cell_angle_alpha 91.96717783
_cell_angle_beta 91.62407321
_cell_angle_gamma 115.90035968
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.05255 | null | null | -0.000006 | 5,584.649476 | 5.623552 |
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