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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29,
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35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-545706 | Ca3Cu2(BrO2)2 | I4/mmm | Br-Ca-Cu-O | 11 | # generated using pymatgen
data_Ca3Cu2(BrO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87907295
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_chemical_formula_struc... | 0.096847 | 2.3726 | null | null | 3,195.843794 | 70.65242 |
[
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20,
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29,
35,
8,
8
] | [
1,
1,
1
] | alex<agm002169243> | Ca2CuBrO2 | R-3m | Br-Ca-Cu-O | 6 | # generated using pymatgen
data_Ca2CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79819081
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_chemical_formula_structural... | 0.064633 | null | null | 0.000048 | 3,062.892403 | 59.223125 |
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3.0... | [
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1,
1,
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1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-510002 | K2Sn(HO)6 | R-3 | H-K-O-Sn | 15 | # generated using pymatgen
data_K2Sn(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64423229
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_chemical_formula_structural... | 0 | 3.6828 | null | null | 2,734.522077 | 41.403728 |
[
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56,
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63,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-504674 | Ba2EuReO6 | Fm-3m | Ba-Eu-O-Re | 10 | # generated using pymatgen
data_Ba2EuReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08134672
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_chemical_formula_structural... | 0 | 0 | null | null | 2,490.43539 | 101.325592 |
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55,
4,
4,
5,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-553342 | CsBe2BO3F2 | R32 | B-Be-Cs-F-O | 9 | # generated using pymatgen
data_CsBe2BO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48253238
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_chemical_formula_structura... | 0 | 5.8834 | null | null | 3,924.125579 | 35.5555 |
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55,
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78,
6,
6
] | [
1,
1,
1
] | mp-505825 | Cs2PtC2 | P-3m1 | C-Cs-Pt | 5 | # generated using pymatgen
data_Cs2PtC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25844300
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_chemical_formula_structural ... | 0 | 1.2698 | 33.281345 | 0 | 6,974.689233 | 26.643978 |
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40,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-554222 | ZrCoF6 | Fm-3m | Co-F-Zr | 8 | # generated using pymatgen
data_ZrCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77529464
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020174 | 0 | null | 0.022004 | 2,147.616048 | 83.506042 |
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40,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-556360 | ZrCoF6 | R-3 | Co-F-Zr | 8 | # generated using pymatgen
data_ZrCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66684996
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.022924 | 2,147.616048 | 66.817635 |
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12,
26,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1032469 | Mg6FeNiO8 | P4/mmm | Fe-Mg-Ni-O | 16 | # generated using pymatgen
data_Mg6FeNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25720437
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_chemical_formula_structural... | 0.095228 | 2.3805 | null | 0.038615 | 780.546117 | 152.144821 |
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5.7540122... | [
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-5168 | AlSiP3 | Pnma | Al-P-Si | 20 | # generated using pymatgen
data_AlSiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89959000
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_cell_length_c 9.90648900
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.007224 | 0.2886 | null | 0.000005 | 3,574.373848 | 92.040062 |
[
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13,
13,
14,
14,
15,
15
] | [
1,
1,
1
] | alex<agm002049963> | AlSiP | R3m | Al-P-Si | 6 | # generated using pymatgen
data_AlSiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87452963
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_cell_length_c 9.85812906
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_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.055185 | null | null | 0.000003 | 2,475.955864 | 70.079491 |
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3.82857953451... | [
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47,
47,
5,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003469304> | Ag2BF5 | Amm2 | Ag-B-F | 8 | # generated using pymatgen
data_Ag2BF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74733072
_cell_length_b 4.75206517
_cell_length_c 5.30189052
_cell_angle_alpha 89.70198883
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022214 | null | null | 0.000029 | 1,449.71646 | 29.758326 |
[
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5.760188520... | [
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55,
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32,
32,
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32,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003364208> | Cs2Ge4Au5 | C2/m | Au-Cs-Ge | 11 | # generated using pymatgen
data_Cs2Ge4Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56522011
_cell_length_b 6.56522011
_cell_length_c 8.96256486
_cell_angle_alpha 99.05122774
_cell_angle_beta 107.92683924
_cell_angle_gamma 111.40990864
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.025503 | null | null | -0.000006 | 2,032.023521 | 44.042454 |
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32,
32,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003513644> | CsGe2Au7 | Cmmm | Au-Cs-Ge | 10 | # generated using pymatgen
data_CsGe2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75064268
_cell_length_b 7.24293706
_cell_length_c 7.24293706
_cell_angle_alpha 100.29867588
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.098521 | null | null | -0.000087 | 1,479.96534 | 69.521767 |
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... | [
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55,
55,
32,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003505974> | Cs2GeAu6 | P-3m1 | Au-Cs-Ge | 9 | # generated using pymatgen
data_Cs2GeAu6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95063258
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051737 | null | null | 0.000051 | 1,917.237446 | 46.769875 |
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4.54690672851298e-16,
0,
0,
7.49809732
] | [
55,
55,
32,
32,
32,
32,
79,
79
] | [
1,
1,
1
] | alex<agm002373772> | CsGe2Au | Cmcm | Au-Cs-Ge | 8 | # generated using pymatgen
data_CsGe2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39240790
_cell_length_b 7.42566221
_cell_length_c 7.49809732
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.03174469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099654 | null | null | 0.000055 | 2,673.736456 | 36.023766 |
[
2.304192386910138,
1.3358770991639057,
6.235422547420205,
0,
0,
0,
2.2847267995938823e-8,
5.424391973994885,
1.180053727864693,
2.304192409918025,
2.284373068530841,
2.193941141985438,
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4.475896004627949,
5.221535133299459,
2.304192409889798,
3.0709497095624156... | [
4.60838482,
0,
2.821821859526126e-16,
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6.76026907315879,
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0,
9.69461303
] | [
55,
55,
55,
32,
32,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003337651> | Cs3(GeAu2)2 | C2/m | Au-Cs-Ge | 9 | # generated using pymatgen
data_Cs3(GeAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60838482
_cell_length_b 7.49699973
_cell_length_c 9.69461303
_cell_angle_alpha 107.69840341
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.89951756
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.072393 | null | null | -0.000048 | 2,595.009671 | 31.690588 |
[
3.3222754232790943,
1.1086454491595013,
2.3404623892409275,
5.429844787192846,
5.028646884973083,
7.501943833508594,
6.688554761783794,
4.292847298082939,
3.0105367908950234,
2.0714102780977526,
8.19823893716583,
6.714028901247165,
5.500721200869834,
1.630490038109744,
2.4559698370990204... | [
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1.6977682654855906,
0.8251910508382772,
8.870281248713347,
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0,
10.7273904
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26,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-540997 | FeTeCl7 | P1 | Cl-Fe-Te | 18 | # generated using pymatgen
data_FeTeCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82425465
_cell_length_b 8.93071317
_cell_length_c 10.72739040
_cell_angle_alpha 85.96551200
_cell_angle_beta 75.59440765
_cell_angle_gamma 83.85771909
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.2641 | null | null | 2,492.214144 | 2.044393 |
[
0,
0,
0
] | [
2.7126367965057927,
0,
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2.3492123764936714,
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0,
0,
2.87718581
] | [
73
] | [
1,
1,
1
] | mp-50 | Ta | Im-3m | Ta | 1 | # generated using pymatgen
data_Ta
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87718581
_cell_length_b 2.87718581
_cell_length_c 2.87718581
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0 | 0 | 193.70515 | 0.000052 | 4,800 | 195.57309 |
[
2.1261845,
2.1261845,
2.6038250423217155e-16,
2.1261845,
2.1261845,
4.295084,
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2.1261845,
2.1672822060640002,
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2.1261845,
6.4228857939360005,
2.1261845,
0,
2.1672822060640002,
2.1261845,
0,
6.4228857939360005,
0,
0,
0,
0,
0,... | [
4.252369,
0,
2.6038250423217155e-16,
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0,
8.590168
] | [
12,
12,
12,
12,
12,
12,
26,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1099232 | Mg6FeNiO8 | P4/mmm | Fe-Mg-Ni-O | 16 | # generated using pymatgen
data_Mg6FeNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25236900
_cell_length_b 4.25236900
_cell_length_c 8.59016800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.077206 | 0 | null | 0.038641 | 780.546117 | 150.941177 |
[
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0.532571094856864,
5.0510087109169755,
1.803813231897583,
0.8596087950414368,
1.7032236382746522,
1.7627959285669496e-8,
5.484842800716009,
3.7841556567551646,
1.8038132676035021,
5.811880500900581,
0.43637058411284185,
1.8038132316539073,
4.118047442319429,
5.056... | [
3.6076265,
0,
2.2090341228720842e-16,
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6.344451595757445,
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0,
0,
7.87112843
] | [
34,
34,
34,
34,
17,
17
] | [
1,
1,
1
] | alex<agm003196782> | Se2Cl | C2/m | Cl-Se | 6 | # generated using pymatgen
data_Se2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60762650
_cell_length_b 7.01342058
_cell_length_c 7.87112843
_cell_angle_alpha 109.86980423
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.90365902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026701 | null | null | 0 | 1,826.664012 | 3.984657 |
[
2.7070284674049856,
2.1599561259906337,
3.711277850328472,
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3.0552088211360857,
6.388035100322615,
2.707028467356166,
1.8449068171148613,
1.479859203533431,
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2.7401595122603135,
4.156616453527574,
2.707028413530557,
3.877460377521377,
0.51652... | [
5.41405688,
0,
3.315153714246853e-16,
-2.7070284392406916,
4.900115638250947,
-1.1869261261439543,
0,
0,
9.05482043
] | [
34,
34,
34,
34,
17,
17
] | [
1,
1,
1
] | alex<agm003284544> | Se2Cl | C2/m | Cl-Se | 6 | # generated using pymatgen
data_Se2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41405688
_cell_length_b 5.72258070
_cell_length_c 9.05482043
_cell_angle_alpha 101.97067262
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.23202554
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059154 | null | null | -0.000041 | 1,826.664012 | 2.060666 |
[
1.0948276574999998,
3.2844829725,
10.0483873875,
3.2844829725,
1.0948276575,
10.0483873875,
3.2844829725,
3.2844829725,
3.3494624625000005,
1.0948276575,
1.0948276575,
3.3494624625,
2.189655315,
0,
11.998178217890981,
2.189655315,
0,
5.29925329289098,
-1.3407771863753697e-16,
2... | [
4.37931063,
0,
2.6815543727507395e-16,
-2.6815543727507395e-16,
4.37931063,
2.6815543727507395e-16,
0,
0,
13.39784985
] | [
79,
79,
79,
79,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-505366 | AuBr | P4_2/ncm | Au-Br | 8 | # generated using pymatgen
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37931063
_cell_length_b 4.37931063
_cell_length_c 13.39784985
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0 | 1.6885 | null | null | 2,702.721968 | 8.858985 |
[
3.318478796732887,
2.182666163413844,
-1.7576845447695537,
3.318478796732887,
2.182666163413844,
1.7576845452304464,
-1.765054515768651,
5.092887714632303,
2.804666746191245,
0.14908822735109056,
2.182666163413844,
3.2784683087816258,
-0.4827555016358103,
5.552644515293795,
0.76709715739... | [
6.33878113876359,
0,
-3.0415675271023574,
-3.828285486239484,
5.820443102436918,
-0.9476031251807606,
0,
0,
7.03073818
] | [
79,
79,
79,
79,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-570140 | AuBr | I4_1/amd | Au-Br | 8 | # generated using pymatgen
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03073818
_cell_length_b 7.03073818
_cell_length_c 7.03073818
_cell_angle_alpha 97.74590047
_cell_angle_beta 115.63331064
_cell_angle_gamma 115.63331064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011069 | 1.9716 | null | 0.000012 | 2,702.721968 | 10.232581 |
[
2.7659243024999998,
2.6896649618219555,
4.733210268742839,
0.9219747674999998,
1.8433648810474605,
3.0752558976459103,
2.7659243024999998,
1.046384618266369,
1.5030944180512444,
0.9219747674999997,
3.486645224603047,
6.305371748337505
] | [
3.68789907,
0,
2.258186895827e-16,
-2.7756802437547297e-16,
4.533029842869416,
-0.2922970636112504,
0,
0,
8.10076323
] | [
79,
79,
35,
35
] | [
1,
1,
1
] | alex<agm003185231> | AuBr | P2_1/m | Au-Br | 4 | # generated using pymatgen
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68789907
_cell_length_b 4.54244396
_cell_length_c 8.10076323
_cell_angle_alpha 93.68941640
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au... | 0.061886 | null | null | -0.000077 | 2,702.721968 | 11.576425 |
[
1.8766173233723156,
2.857980719355086,
-0.9247032694039764,
-4.734056312226415e-10,
3.435212109860759,
5.326818578202778,
-6.690819708767251e-10,
4.855114047130059,
-0.4680577673359246,
-1.8567887246621726e-10,
1.347356756602999,
0.008629942625441544,
1.8766173041131626,
6.435230656120204,... | [
3.75323461,
0,
2.2981933757927823e-16,
-1.8766173059305804,
6.752647778440886,
-3.808435271937898,
0,
0,
8.20746582
] | [
79,
79,
79,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003200404> | AuBr | Cm | Au-Br | 6 | # generated using pymatgen
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75323461
_cell_length_b 7.97647314
_cell_length_c 8.20746582
_cell_angle_alpha 118.51954682
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.60748323
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083066 | null | null | 0.000005 | 2,702.721968 | 14.678939 |
[
2.2968569353208412,
1.6433722989624489,
8.740246919270149,
4.277119764679159,
5.196152948962449,
6.6179513557298515,
2.2968569353208412,
1.6433722989624489,
1.498551930729851,
4.277119764679159,
5.196152948962449,
3.6208474942701505,
2.498903441671884,
6.381006006293579,
5.43737634108462... | [
6.5739767,
0,
4.02539976166214e-16,
-4.350901451095153e-16,
7.1055613,
4.350901451095153e-16,
0,
0,
10.23879885
] | [
79,
79,
79,
79,
79,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004450003> | AuBr | Pmn2_1 | Au-Br | 12 | # generated using pymatgen
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57397670
_cell_length_b 7.10556130
_cell_length_c 10.23879885
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.07573 | null | null | 0.000002 | 2,702.721968 | 10.723766 |
[
2.0341266932983646,
2.5047354248768467,
0.5235652005726515,
1.4097809995050974,
0,
2.9492387160776663,
2.658472386738456,
0,
6.524333924952045,
4.068253386642291,
5.655726381844261,
1.047130401127904,
4.677028226911599,
5.718193166486968,
7.108394147625926,
1.425351853029057,
2.44226... | [
4.068253386243553,
0,
1.0471304012801732,
2.0341266936971016,
8.160461806721107,
0.5235652004203819,
0,
0,
8.426442239749537
] | [
79,
79,
79,
79,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004449996> | AuBr | I4/mmm | Au-Br | 8 | # generated using pymatgen
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20085321
_cell_length_b 8.42644224
_cell_length_c 8.42644224
_cell_angle_alpha 86.43771229
_cell_angle_beta 75.56591049
_cell_angle_gamma 75.56591049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au... | 0.040638 | null | null | -0.000011 | 2,702.721968 | 9.339167 |
[
3.6396701824060846,
7.64279785922939,
6.525384796169621,
3.3866318275939147,
3.7560456792293904,
8.859350953830381,
0.12651917740608484,
4.017458680770609,
3.7311057038303805,
6.899782832593916,
0.1307065007706096,
1.3971395461696203,
5.131437290544883,
6.203903934458144,
8.7548691107559... | [
7.02630201,
0,
4.302369133194557e-16,
-4.759898616315997e-16,
7.77350436,
4.759898616315997e-16,
0,
0,
10.2564905
] | [
79,
79,
79,
79,
79,
79,
79,
79,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004450002> | AuBr | P2_12_12_1 | Au-Br | 16 | # generated using pymatgen
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02630201
_cell_length_b 7.77350436
_cell_length_c 10.25649050
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.018919 | null | null | -0.000033 | 2,702.721968 | 8.39557 |
[
3.5248894578869296,
3.0156033176138752,
6.813396992980478,
2.0269135483875687,
3.2777812661495838,
-0.030238778623526044,
1.6890452566824963,
1.0289966568447444,
7.716553143325076,
0.191069347183135,
1.291174605380453,
0.8729173717210715,
1.1494902394984134,
3.4295897183271715,
5.2515481... | [
3.8811163918714935,
0,
-0.8495219342046152,
-0.16515758680142784,
4.306777922994328,
-0.7545371008896997,
0,
0,
9.290373399795865
] | [
79,
79,
79,
79,
35,
35
] | [
1,
1,
1
] | alex<agm005456887> | Au2Br | C2/m | Au-Br | 6 | # generated using pymatgen
data_Au2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97300289
_cell_length_b 4.37549304
_cell_length_c 9.29037340
_cell_angle_alpha 99.93007623
_cell_angle_beta 102.34652193
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099553 | null | null | 0 | 1,994.927502 | 29.218784 |
[
0.8607438590967756,
0.6093983273955652,
1.4859101978673528,
2.614794290202436,
0.0384958847717488,
4.513943910345443,
3.4654246635958055,
2.453487145324133,
3.0307678016693185,
0.9050038347702518,
2.453487145324133,
4.513943910345444,
6.099240070992274,
4.318202980323335,
10.529175346355... | [
5.221863835410967,
0,
2.9948405709486208,
1.7348226252957084,
4.9252667312882705,
2.9948405709486208,
0,
0,
6.01971195
] | [
12,
26,
26,
26,
26,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1221969 | MgFe4NiO8 | R3m | Fe-Mg-Ni-O | 14 | # generated using pymatgen
data_MgFe4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01971195
_cell_length_b 6.01971195
_cell_length_c 6.01971195
_cell_angle_alpha 60.16488960
_cell_angle_beta 60.16488960
_cell_angle_gamma 60.16488960
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.050758 | 1.5845 | null | 0.1421 | 1,097.953927 | 163.218811 |
[
0,
0,
0,
3.6277483947828424,
3.7468621354906424,
7.66023188201212,
4.08933898119545,
5.633171093458403,
11.184156510027838,
3.166157808370235,
1.8605531775228827,
4.1363072539964,
5.38528501463316,
2.424299984512145,
13.258751464349299,
4.04539649297652,
1.3215639869056024,
7.40406... | [
5.138847160610929,
0,
1.1677041780402053,
2.116649628954756,
7.493724270981285,
2.492350575984034,
0,
0,
11.66040901
] | [
79,
79,
79,
79,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201387> | AuBr2 | C2/c | Au-Br | 12 | # generated using pymatgen
data_AuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26984660
_cell_length_b 8.17605776
_cell_length_c 11.66040901
_cell_angle_alpha 72.25174783
_cell_angle_beta 77.19802006
_cell_angle_gamma 71.33740544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014877 | null | null | 0 | 3,642.753385 | 5.324857 |
[
1.897330714366733,
4.626972307767465,
5.1398684996625565,
1.8363896373680617e-8,
1.6986723629741494,
1.7143524737168918,
-2.2617304951859784e-9,
6.304349261444669,
4.611331311135008,
-1.058105190816157e-9,
2.9493629499050575,
5.675480308769613,
1.8973307349923598,
0.021295409296945057,
2... | [
3.79466147,
0,
2.323560011541645e-16,
-1.8973307372693704,
6.325644670741614,
-2.090175576620552,
0,
0,
8.94439655
] | [
79,
79,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003195963> | AuBr2 | C2/m | Au-Br | 6 | # generated using pymatgen
data_AuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79466147
_cell_length_b 6.92693860
_cell_length_c 8.94439655
_cell_angle_alpha 107.56249835
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.89683548
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024185 | null | null | 0.000571 | 3,642.753385 | 8.55259 |
[
3.554753822875694,
3.864393290043207,
3.563404037980294,
3.4550144458981373,
3.6995230592134405,
7.347958529006537,
6.5771952589732985,
5.532940894388086,
5.4130054195211645,
0.4325730098005325,
2.0309754548685612,
5.498357147465667,
5.0058408000490315,
5.925577514027429,
3.4982593138252... | [
6.80499141756354,
0,
2.754591254934826,
0.2047768512102913,
7.5639163492566475,
0.2978786420520042,
0,
0,
7.85889267
] | [
79,
79,
79,
79,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002138890> | AuBr2 | P-1 | Au-Br | 12 | # generated using pymatgen
data_AuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34136780
_cell_length_b 7.57254883
_cell_length_c 7.85889267
_cell_angle_alpha 87.74559478
_cell_angle_beta 67.96239877
_cell_angle_gamma 87.71753760
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.002425 | null | null | -0 | 3,642.753385 | 7.740649 |
[
1.5755963890069107,
3.481252052121694,
0.4327940001585365,
1.9441954007596893,
1.581113421179852,
2.917038750352172,
3.863965604017813,
1.107053268798002,
0.2734435805541641,
-0.3441738142512126,
3.9553122045035445,
3.0763891699565447,
2.8720973990548777,
1.9073980630305565,
-0.582202398... | [
4.5018164063944015,
0,
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5.062365473301546,
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0,
0,
5.31816713
] | [
12,
12,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5427 | Mg2P2O7 | C2/m | Mg-O-P | 11 | # generated using pymatgen
data_Mg2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55110048
_cell_length_b 5.31816713
_cell_length_c 5.31816713
_cell_angle_alpha 104.15325344
_cell_angle_beta 98.43966899
_cell_angle_gamma 98.43966899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006152 | 5.3203 | 116.460884 | -0 | 1,780.405996 | 113.448456 |
[
1.9923882384467842e-11,
0.6568655688805581,
2.022333,
2.2134210001474197,
4.860231431628077,
6.066999000000001,
1.1554022981104841e-10,
3.8092244530311827,
3.609281973096001,
2.213421000051803,
1.7078725474774532,
4.480050026904001,
2.213421000051803,
1.7078725474774532,
7.65394797309600... | [
4.426842,
0,
2.7106589428155335e-16,
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5.5170970005086355,
3.639982797041604e-16,
0,
0,
8.089332
] | [
38,
38,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | mp-542537 | SrIn2Rh | Cmcm | In-Rh-Sr | 8 | # generated using pymatgen
data_SrIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42684200
_cell_length_b 5.94454303
_cell_length_c 8.08933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.86031369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000007 | 3,678.052368 | 52.101074 |
[
0.0005967335847155886,
0.0008387304895238575,
0.008999629239702578,
-0.2699831811032775,
2.760895976630545,
2.089791779880074,
2.696813897292342,
0.6501017729742512,
2.0897917798800743,
2.1456705559986906,
3.015817044461137,
-0.7587958742625052,
1.0491038722997121,
5.766962051036243,
1.8... | [
6.104653156495907,
0,
-3.4940700652556766,
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5.767245338127252,
-3.494070065255676,
0,
0,
7.05072997
] | [
38,
49,
49,
49,
49,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002358030> | Sr(In3Rh2)2 | I-42m | In-Rh-Sr | 11 | # generated using pymatgen
data_Sr(In3Rh2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03386919
_cell_length_b 7.03386919
_cell_length_c 7.05072997
_cell_angle_alpha 119.78517185
_cell_angle_beta 119.78517185
_cell_angle_gamma 90.01092413
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.063724 | null | null | 0 | 4,152.381433 | 80.848824 |
[
2.38801196,
1.2562171167212317,
2.324198943278769,
2.3880119599999996,
4.836633176721232,
1.2562171167212322,
2.3880119599999996,
5.904615003278768,
4.836633176721232,
2.38801196,
2.3241989432787684,
5.904615003278769,
0,
0,
0,
-2.1923725337473888e-16,
3.58041606,
3.58041606,
-5.... | [
4.77602392,
0,
2.924471203139597e-16,
-4.3847450674947776e-16,
7.16083212,
4.3847450674947776e-16,
0,
0,
7.16083212
] | [
38,
38,
38,
38,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002189333> | Sr2InRh2 | P4/mbm | In-Rh-Sr | 10 | # generated using pymatgen
data_Sr2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77602392
_cell_length_b 7.16083212
_cell_length_c 7.16083212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065181 | null | null | 0.000127 | 4,843.706705 | 53.319511 |
[
0.8466517666418475,
3.638792026321497,
2.051417463092285,
3.8814047713831616,
1.5240785023866572,
0.8363255846367457,
2.1881012972927825,
1.5240785023866572,
4.886311939636745,
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3.638792026321497,
6.101403818092284,
0.6436756165210362,
0,
2.0249931775,
5.42583051347... | [
6.06950613,
0,
3.7165006272548694e-16,
-3.0347530660653694,
5.162870528708154,
-1.16224330727097,
0,
0,
8.09997271
] | [
38,
38,
38,
38,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002189334> | Sr2InRh2 | C2/c | In-Rh-Sr | 10 | # generated using pymatgen
data_Sr2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06950613
_cell_length_b 6.10047275
_cell_length_c 8.09997271
_cell_angle_alpha 100.98295286
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.83222550
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0 | 4,843.706705 | 57.556675 |
[
4.3394864237328905,
2.9070046832441867,
7.92838177316919,
1.3288434006669274,
2.619822454905236,
2.9954411606523195,
3.6177181325495456,
0.11895566907907422,
3.113308937992358,
2.0506116918502717,
5.407871469070348,
7.810513995829152,
2.0950113893548745,
0,
0.6989488217270263,
2.836482... | [
4.190022778709749,
0,
1.3978976434540527,
1.4783070456900687,
5.5268271381494225,
2.547442710367457,
0,
0,
6.97848258
] | [
38,
38,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003312931> | Sr2In2Rh3 | C2/m | In-Rh-Sr | 7 | # generated using pymatgen
data_Sr2In2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41705883
_cell_length_b 6.26264116
_cell_length_c 6.97848258
_cell_angle_alpha 65.99802642
_cell_angle_beta 71.54999643
_cell_angle_gamma 69.35042503
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.075289 | null | null | 0.000001 | 4,841.312093 | 70.747063 |
[
3.4613426624999994,
7.457711864731425,
5.697593989881564,
1.1537808875,
0.181435635268575,
2.6953093001184363,
3.4613426624999994,
3.6381381147314253,
6.8917609451184365,
1.1537808874999997,
4.001009385268575,
1.5011423448815637,
3.4613426625,
2.663418186592875,
3.627543143726094,
1.15... | [
4.61512355,
0,
2.825948141588535e-16,
-4.677628767044753e-16,
7.6391475,
4.677628767044753e-16,
0,
0,
8.39290329
] | [
38,
38,
38,
38,
49,
49,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002189599> | SrInRh | Pnma | In-Rh-Sr | 12 | # generated using pymatgen
data_SrInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61512355
_cell_length_b 7.63914750
_cell_length_c 8.39290329
_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 | -0.000026 | 4,309.048662 | 53.360359 |
[
0.8568072957858701,
2.4639257356639184,
4.47601235898188,
6.031968184875184,
4.349016181802726,
10.44760706120583,
0.8882609382983329,
0.5788352895251103,
1.4386778155534112,
3.4601145615867583,
2.4639257356639184,
2.9449675833796203,
2.603307265800888,
0,
4.465304934397741,
3.46011456... | [
5.206614531601776,
0,
2.9342601587954817,
1.7136145915717402,
4.927851471327837,
2.955675007963759,
0,
0,
5.99634971
] | [
12,
26,
26,
26,
26,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1222083 | MgFe4NiO8 | C2/m | Fe-Mg-Ni-O | 14 | # generated using pymatgen
data_MgFe4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97651383
_cell_length_b 5.99634971
_cell_length_c 5.99634971
_cell_angle_alpha 60.46781571
_cell_angle_beta 60.59596051
_cell_angle_gamma 60.59596051
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.05988 | 1.5092 | null | 0.142995 | 1,097.953927 | 159.189636 |
[
2.2630896149999997,
3.775102808204134,
2.1795566225351672,
2.263089615,
2.667148678437823,
-1.5398790074648323,
2.2630896149999997,
1.277883444800599e-16,
3.0797580149296624,
-9.75391613229599e-17,
1.5929353898751946,
0.9196816761461244,
-2.969349717979575e-16,
4.849316096766761,
-2.7997... | [
4.52617923,
0,
2.771485453193366e-16,
-3.944741331209174e-16,
6.442251486641956,
-3.7194356300000027,
0,
0,
7.43887126
] | [
38,
38,
38,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002189598> | SrInRh | P-62m | In-Rh-Sr | 9 | # generated using pymatgen
data_SrInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52617923
_cell_length_b 7.43887126
_cell_length_c 7.43887126
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035138 | null | null | -0.000002 | 4,309.048662 | 56.219967 |
[
0.41881701586041564,
1.7972701411090664,
1.1718731055412228,
3.46475036752726,
3.7800455962162745,
2.9744628464797582,
1.6684717421069775,
1.042714871913692,
4.668475939832961,
2.2150956412806995,
4.534600865411649,
-0.5221399878119816,
3.308755722844507,
0.7036151347743008,
2.5379812283... | [
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0,
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-0.37579831385707235,
5.577315737325341,
-1.051504404577407,
0,
0,
6.720099740541268
] | [
38,
38,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm003598930> | SrInRh | C2/m | In-Rh-Sr | 6 | # generated using pymatgen
data_SrInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52321454
_cell_length_b 5.68799936
_cell_length_c 6.72009974
_cell_angle_alpha 100.65318384
_cell_angle_beta 109.66643726
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046284 | null | null | -0.000003 | 4,309.048662 | 52.528236 |
[
3.7210654199999995,
1.524257983827687,
0.3007629218982229,
1.2403551399999997,
3.7686817657582363,
4.48108488236557,
3.721065419999999,
4.434967448527419,
2.027629570445841,
1.24035514,
0.8579723010585043,
2.754218233817952,
3.7210654199999995,
1.9596499146888755,
3.2321797919511135,
1... | [
4.96142056,
0,
3.037993904013934e-16,
-3.240990861205097e-16,
5.292939749585924,
-1.1652688457362075,
0,
0,
5.94711665
] | [
38,
38,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm001059068> | SrInRh | P2_1/m | In-Rh-Sr | 6 | # generated using pymatgen
data_SrInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96142056
_cell_length_b 5.41969212
_cell_length_c 5.94711665
_cell_angle_alpha 102.41590661
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057409 | null | null | -0 | 4,309.048662 | 60.831085 |
[
0,
0,
0,
2.354351205,
0,
6.287500910140665,
-1.441624333635982e-16,
2.354351205,
6.287500910140665,
2.354351205,
2.354351205,
1.3796160160827406,
2.354351205,
2.354351205,
8.173583323917262,
-1.441624333635982e-16,
2.354351205,
3.2656984298593366,
2.354351205,
0,
3.2656984298... | [
4.70870241,
0,
2.883248667271964e-16,
-2.883248667271964e-16,
4.70870241,
2.883248667271964e-16,
0,
0,
9.55319934
] | [
38,
49,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | alex<agm003771368> | SrIn6Rh | P4/mmm | In-Rh-Sr | 8 | # generated using pymatgen
data_SrIn6Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70870241
_cell_length_b 4.70870241
_cell_length_c 9.55319934
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04938 | null | null | 0.000142 | 2,801.712693 | 43.410992 |
[
-1.8799949184932496e-16,
3.070264699670428,
2.19258244,
-2.882660830886944e-16,
4.707742400329573,
6.577747319999999,
0,
0,
0,
2.182340385,
2.4017516007314628,
4.959248389452009,
2.182340385,
0.458069861020016,
2.19258244,
0,
0,
4.38516488,
2.1823403849999994,
7.319937238979984... | [
4.36468077,
0,
2.6725961671402524e-16,
-4.762655749380194e-16,
7.7780071,
4.762655749380194e-16,
0,
0,
8.77032976
] | [
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002189600> | SrIn4Rh | Pmma | In-Rh-Sr | 12 | # generated using pymatgen
data_SrIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36468077
_cell_length_b 7.77800710
_cell_length_c 8.77032976
_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 | 3,085.034953 | 49.430851 |
[
3.9012105815072777,
5.60503251,
5.766572128176493,
0.5481981198976487,
1.86834417,
2.0775531600001242,
3.0556185224045995,
7.100950818009418,
2.561959888079255,
2.224704350702463,
3.73668834,
-0.5870264909116919,
1.3937901790003273,
3.364262478009418,
5.282165400097361,
1.3937901790003... | [
4.449408701404927,
0,
-1.1740529818233842,
-4.576123414992237e-16,
7.47337668,
4.576123414992237e-16,
0,
0,
9.01817827
] | [
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002189601> | SrIn4Rh | Cmcm | In-Rh-Sr | 12 | # generated using pymatgen
data_SrIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60169949
_cell_length_b 7.47337668
_cell_length_c 9.01817827
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.78156385
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014881 | null | null | 0 | 3,085.034953 | 49.9856 |
[
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38,
38,
38,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm003328099> | Sr3In3Rh2 | C2/m | In-Rh-Sr | 8 | # generated using pymatgen
data_Sr3In3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59265723
_cell_length_b 5.59424897
_cell_length_c 9.27812879
_cell_angle_alpha 99.72819909
_cell_angle_beta 104.32957159
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.034576 | null | null | 0.00004 | 3,841.938201 | 51.165474 |
[
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2.9413107313273352... | [
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38,
49,
49,
49,
45
] | [
1,
1,
1
] | alex<agm002244002> | SrIn3Rh | I4mm | In-Rh-Sr | 5 | # generated using pymatgen
data_SrIn3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64769951
_cell_length_b 4.64769951
_cell_length_c 6.87734093
_cell_angle_alpha 70.43579268
_cell_angle_beta 70.43579268
_cell_angle_gamma 89.75707351
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066974 | null | null | -0.000114 | 3,317.906574 | 46.467999 |
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49,
49,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003672417> | Sr(In2Rh)4 | I4/mmm | In-Rh-Sr | 13 | # generated using pymatgen
data_Sr(In2Rh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89214588
_cell_length_b 7.37966050
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_cell_angle_alpha 80.82950635
_cell_angle_beta 66.47087147
_cell_angle_gamma 66.47087147
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.052934 | null | null | -0.000077 | 3,803.764461 | 76.38945 |
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38,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm003476799> | SrIn5Rh2 | Immm | In-Rh-Sr | 8 | # generated using pymatgen
data_SrIn5Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28630563
_cell_length_b 7.19498903
_cell_length_c 7.19498903
_cell_angle_alpha 67.48637464
_cell_angle_beta 72.67043965
_cell_angle_gamma 72.67043965
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031887 | null | null | -0.000057 | 3,524.442636 | 61.544327 |
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26,
28,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm004871453> | Mg2FeNiO4 | I-4m2 | Fe-Mg-Ni-O | 8 | # generated using pymatgen
data_Mg2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31240636
_cell_length_b 4.31240636
_cell_length_c 5.21355181
_cell_angle_alpha 114.42971194
_cell_angle_beta 114.42971194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.064542 | null | null | 0.076311 | 979.664621 | 153.291229 |
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58,
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82,
82,
82,
82,
82,
82,
8,
8
] | [
1,
1,
1
] | mp-510369 | Ce5Pb3O | I4/mcm | Ce-O-Pb | 18 | # generated using pymatgen
data_Ce5Pb3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58868850
_cell_length_b 8.58868850
_cell_length_c 9.38996089
_cell_angle_alpha 117.21518045
_cell_angle_beta 117.21518045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.004695 | 0 | null | null | 2,465.048931 | 62.149117 |
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] | [
58,
82,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm002387298> | CePbO4 | R-3m | Ce-O-Pb | 6 | # generated using pymatgen
data_CePbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75292465
_cell_length_b 3.75292465
_cell_length_c 7.04456111
_cell_angle_alpha 74.55160389
_cell_angle_beta 74.55160389
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088751 | null | null | 0.000002 | 2,040.580229 | 134.780548 |
[
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... | [
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58,
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82,
82,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003635122> | Ce2PbO | Pnma | Ce-O-Pb | 16 | # generated using pymatgen
data_Ce2PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82456876
_cell_length_b 7.24813216
_cell_length_c 10.87349262
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072101 | null | null | 0.020036 | 2,482.32212 | 72.512833 |
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] | [
20,
33,
33,
46,
46
] | [
1,
1,
1
] | mp-5166 | Ca(AsPd)2 | I4/mmm | As-Ca-Pd | 5 | # generated using pymatgen
data_Ca(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35853400
_cell_length_b 4.35853400
_cell_length_c 5.99160357
_cell_angle_alpha 111.32884029
_cell_angle_beta 111.32884029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | 87.010078 | 0 | 5,865.038142 | 84.994659 |
[
0,
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2.7325008,
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] | [
20,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002141074> | Ca(AsPd)2 | P4/mmm | As-Ca-Pd | 5 | # generated using pymatgen
data_Ca(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24502063
_cell_length_b 4.24502063
_cell_length_c 5.46500160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.036777 | null | null | 0.000034 | 5,865.038142 | 85.420868 |
[
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8.03285543... | [
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] | [
20,
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33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002141075> | Ca(AsPd)2 | C2/m | As-Ca-Pd | 10 | # generated using pymatgen
data_Ca(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28828539
_cell_length_b 4.28828539
_cell_length_c 11.02488314
_cell_angle_alpha 100.43440729
_cell_angle_beta 100.43440729
_cell_angle_gamma 90.20789989
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.008345 | null | null | 0.00013 | 5,865.038142 | 81.579414 |
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8.9272083961929... | [
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20,
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33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002203327> | Ca(AsPd)2 | P4/nmm | As-Ca-Pd | 10 | # generated using pymatgen
data_Ca(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37222265
_cell_length_b 4.37222265
_cell_length_c 10.23607035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.005055 | null | null | 0.000001 | 5,865.038142 | 83.967064 |
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4.227654854191599... | [
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33,
33,
33,
33,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003662298> | Ca(As2Pd3)2 | I-42m | As-Ca-Pd | 11 | # generated using pymatgen
data_Ca(As2Pd3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60485068
_cell_length_b 6.60485068
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_cell_angle_alpha 92.73164319
_cell_angle_beta 118.43561761
_cell_angle_gamma 118.43561761
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.058837 | null | null | -0.000001 | 6,508.355443 | 92.65683 |
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1.9995869899999996,
5.16642406069834... | [
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33,
33,
33,
33,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002141084> | Ca(As2Pd3)2 | P-6m2 | As-Ca-Pd | 11 | # generated using pymatgen
data_Ca(As2Pd3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99917398
_cell_length_b 7.43964456
_cell_length_c 7.43964456
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.000033 | null | null | -0.000366 | 6,508.355443 | 104.104645 |
[
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0.69118874276... | [
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33,
33,
33,
33,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003426745> | CaAs2Pd3 | C2/m | As-Ca-Pd | 12 | # generated using pymatgen
data_CaAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20284282
_cell_length_b 7.54357468
_cell_length_c 8.18125997
_cell_angle_alpha 115.14252347
_cell_angle_beta 104.88370353
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.012333 | null | null | -0.000096 | 6,311.249905 | 87.011513 |
[
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1.806981999768811,
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1.806981999703011,
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2.773485500000000... | [
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24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1043300 | Cr2O5 | Cmcm | Cr-O | 14 | # generated using pymatgen
data_Cr2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61396400
_cell_length_b 6.13336909
_cell_length_c 11.09394200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.13444731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095858 | 0.6394 | null | 0.017034 | 2,534.749431 | 23.700573 |
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33,
33,
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46,
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] | [
1,
1,
1
] | alex<agm002203342> | CaAsPd | Pmc2_1 | As-Ca-Pd | 12 | # generated using pymatgen
data_CaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38437874
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_cell_length_c 8.74800032
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_chemical_formula_structural ... | 0.010731 | null | null | -0.000237 | 5,469.991816 | 60.300346 |
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33,
46
] | [
1,
1,
1
] | alex<agm002141094> | CaAsPd | P-6m2 | As-Ca-Pd | 3 | # generated using pymatgen
data_CaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04604557
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_chemical_formula_structural ... | 0.004782 | null | null | 0 | 5,469.991816 | 63.526966 |
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33,
33,
33,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002369424> | CaAsPd | P-62m | As-Ca-Pd | 9 | # generated using pymatgen
data_CaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26469195
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33,
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] | [
1,
1,
1
] | alex<agm002141095> | CaAsPd | P6_3/mmc | As-Ca-Pd | 6 | # generated using pymatgen
data_CaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29659887
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_chemical_formula_structural ... | 0.023046 | null | null | -0.000002 | 5,469.991816 | 63.578274 |
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] | [
1,
1,
1
] | alex<agm002203339> | CaAsPd | I4_1md | As-Ca-Pd | 6 | # generated using pymatgen
data_CaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18000182
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_cell_length_c 8.08881092
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_chemical_formula_structural ... | 0 | null | null | 0.000039 | 5,469.991816 | 60.007843 |
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] | [
1,
1,
1
] | alex<agm002203340> | CaAsPd | P6_3/mmc | As-Ca-Pd | 12 | # generated using pymatgen
data_CaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32774759
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_cell_length_c 15.83281132
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_chemical_formula_structural ... | 0.012171 | null | null | 0 | 5,469.991816 | 67.343002 |
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1.09925567... | [
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33,
33,
33,
33,
46,
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46
] | [
1,
1,
1
] | alex<agm002203343> | CaAsPd | Pnma | As-Ca-Pd | 12 | # generated using pymatgen
data_CaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39702271
_cell_length_b 7.16276597
_cell_length_c 7.68852103
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
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_chemical_formula_structural ... | 0.003533 | null | null | 0 | 5,469.991816 | 66.994652 |
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33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003455335> | Ca(AsPd2)2 | Cmmm | As-Ca-Pd | 7 | # generated using pymatgen
data_Ca(AsPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41456373
_cell_length_b 4.42267904
_cell_length_c 6.95596981
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.50104448
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.022855 | null | null | 0 | 6,603.186933 | 94.966179 |
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3.229281190682631... | [
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33,
33,
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46,
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46
] | [
1,
1,
1
] | alex<agm002203328> | Ca(AsPd2)2 | C2/m | As-Ca-Pd | 7 | # generated using pymatgen
data_Ca(AsPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31022432
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_cell_length_c 7.95314211
_cell_angle_alpha 94.96847149
_cell_angle_beta 102.65548061
_cell_angle_gamma 115.84488483
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.068799 | null | null | -0 | 6,603.186933 | 98.092232 |
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5.12182977568... | [
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33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003620375> | CaAsPd2 | Pmmn | As-Ca-Pd | 8 | # generated using pymatgen
data_CaAsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53226504
_cell_length_b 5.78446945
_cell_length_c 5.98714551
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085471 | null | null | -0.000047 | 6,291.257676 | 72.994286 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1397432 | Cr2O5 | Pmmn | Cr-O | 14 | # generated using pymatgen
data_Cr2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63700600
_cell_length_b 4.79071500
_cell_length_c 11.03706401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097892 | 0.5167 | null | 0.020803 | 2,534.749431 | 36.90065 |
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1.8460... | [
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] | [
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33,
33,
46,
46,
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] | [
1,
1,
1
] | alex<agm003311337> | Ca2As2Pd3 | C2/m | As-Ca-Pd | 7 | # generated using pymatgen
data_Ca2As2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14733054
_cell_length_b 5.56626252
_cell_length_c 7.02014192
_cell_angle_alpha 111.57717991
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.87246027
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.048006 | null | null | -0 | 5,960.185646 | 76.221008 |
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5.536479500727772,
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5.403575030558804,... | [
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33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm003392244> | Ca2As2Pd | C2/m | As-Ca-Pd | 10 | # generated using pymatgen
data_Ca2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39351373
_cell_length_b 5.78387270
_cell_length_c 9.97817271
_cell_angle_alpha 83.05747494
_cell_angle_beta 77.28179082
_cell_angle_gamma 67.67825530
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04371 | null | null | 0 | 4,669.670459 | 52.982933 |
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33,
33,
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33,
46,
46
] | [
1,
1,
1
] | alex<agm002331409> | Ca2As2Pd | P6_3/mmc | As-Ca-Pd | 10 | # generated using pymatgen
data_Ca2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50912600
_cell_length_b 4.50912600
_cell_length_c 12.84868879
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.077581 | null | null | 0.000831 | 4,669.670459 | 51.110321 |
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1.6488887334915112... | [
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46,
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46
] | [
1,
1,
1
] | alex<agm003686079> | Ca(AsPd2)6 | R-3m | As-Ca-Pd | 19 | # generated using pymatgen
data_Ca(AsPd2)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30530678
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.096663 | null | null | -0.000211 | 6,834.727763 | 108.544258 |
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1.1455569298492212... | [
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1,
1
] | alex<agm003629631> | Ca2AsPd | P2_1/m | As-Ca-Pd | 8 | # generated using pymatgen
data_Ca2AsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46213877
_cell_length_b 5.74109097
_cell_length_c 8.05135900
_cell_angle_alpha 109.13676884
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077661 | null | null | 0.000018 | 4,861.537544 | 48.054909 |
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33,
33,
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003476516> | CaAs2Pd5 | Immm | As-Ca-Pd | 8 | # generated using pymatgen
data_CaAs2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05607318
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_cell_length_c 6.39711405
_cell_angle_alpha 69.63205590
_cell_angle_beta 71.51697562
_cell_angle_gamma 71.51697562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001235 | null | null | -0.000163 | 6,809.065717 | 103.798599 |
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33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003379039> | Ca3(AsPd)4 | Immm | As-Ca-Pd | 11 | # generated using pymatgen
data_Ca3(AsPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14656358
_cell_length_b 4.31107172
_cell_length_c 13.02938882
_cell_angle_alpha 99.52258978
_cell_angle_beta 99.16053599
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.00005 | 5,658.153189 | 66.381927 |
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1.9033004999999998,
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0,
0,
3.806601
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25,
25,
25,
13,
6
] | [
1,
1,
1
] | mp-4593 | Mn3AlC | Pm-3m | Al-C-Mn | 5 | # generated using pymatgen
data_Mn3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80660100
_cell_length_b 3.80660100
_cell_length_c 3.80660100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 215.334204 | -0.07065 | 1,617.47803 | 248.34874 |
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4.3102863549999... | [
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25,
25,
25,
25,
25,
25,
13,
13,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002139362> | Mn3AlC2 | P6_3/mmc | Al-C-Mn | 12 | # generated using pymatgen
data_Mn3AlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86958437
_cell_length_b 2.86958437
_cell_length_c 17.24114542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.096437 | null | null | 0.08611 | 1,555.287893 | 227.547653 |
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1.21... | [
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21,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | alex<agm002200771> | ScCo4B | P6/mmm | B-Co-Sc | 12 | # generated using pymatgen
data_ScCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87867497
_cell_length_b 4.87867497
_cell_length_c 6.84390144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0596 | null | null | 0.049706 | 2,951.63986 | 183.518463 |
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0,
5.38896278
] | [
24,
24,
8,
8
] | [
1,
1,
1
] | mp-1178416 | CrO | C2/c | Cr-O | 4 | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10902643
_cell_length_b 3.10902643
_cell_length_c 5.38896278
_cell_angle_alpha 92.06299248
_cell_angle_beta 92.06299248
_cell_angle_gamma 105.16016622
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | 0.092752 | 0 | null | -0 | 3,252.916884 | 146.947739 |
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27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | alex<agm002255082> | Sc(CoB3)2 | Immm | B-Co-Sc | 9 | # generated using pymatgen
data_Sc(CoB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09848251
_cell_length_b 5.36152160
_cell_length_c 5.36152160
_cell_angle_alpha 65.63490049
_cell_angle_beta 73.20456521
_cell_angle_gamma 73.20456521
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.082164 | null | null | -0.000001 | 2,855.978332 | 235.932983 |
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2.2374557566648714,
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21,
21,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | alex<agm002254894> | Sc2Co5B4 | Fmmm | B-Co-Sc | 11 | # generated using pymatgen
data_Sc2Co5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93348319
_cell_length_b 5.06308370
_cell_length_c 5.85889791
_cell_angle_alpha 78.16324753
_cell_angle_beta 65.10069272
_cell_angle_gamma 60.84319521
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032686 | null | null | -0.000062 | 3,007.535716 | 194.825226 |
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2.47268202,
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27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | alex<agm003592784> | Sc(CoB)4 | P4_2/nmc | B-Co-Sc | 18 | # generated using pymatgen
data_Sc(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94536404
_cell_length_b 4.94536404
_cell_length_c 6.83680306
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004326 | null | null | 0.001152 | 2,856.359154 | 229.989563 |
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3.870970487644579,
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3.... | [
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21,
21,
27,
27,
27,
27,
27,
27,
5
] | [
1,
1,
1
] | alex<agm002201122> | Sc2Co6B | Fm-3m | B-Co-Sc | 9 | # generated using pymatgen
data_Sc2Co6B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30709197
_cell_length_b 5.30709197
_cell_length_c 5.30709197
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068254 | null | null | 0.010987 | 3,039.56882 | 179.870636 |
[
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0,
0,
3.74957046
] | [
67,
28,
6,
6
] | [
1,
1,
1
] | mp-5154 | HoNiC2 | Amm2 | C-Ho-Ni | 4 | # generated using pymatgen
data_HoNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56541500
_cell_length_b 3.74957046
_cell_length_c 3.74957046
_cell_angle_alpha 106.02559194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000008 | 2,468.592121 | 114.796562 |
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1.1103268204673922,
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2.017101510802152,
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67,
67,
67,
67,
28,
28,
28,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002202234> | Ho4Ni3C5 | C2/m | C-Ho-Ni | 12 | # generated using pymatgen
data_Ho4Ni3C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65597619
_cell_length_b 5.94627774
_cell_length_c 8.74571128
_cell_angle_alpha 74.85651413
_cell_angle_beta 77.93534324
_cell_angle_gamma 72.09635189
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023086 | null | null | -0 | 2,611.229574 | 103.061241 |
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0,
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4.76339... | [
3.115004,
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-542020 | Sc3B2Rh5 | P4/mbm | B-Rh-Sc | 20 | # generated using pymatgen
data_Sc3B2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11500400
_cell_length_b 9.52679200
_cell_length_c 9.52679200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000001 | 7,103.19878 | 177.702148 |
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2.0652125,
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] | [
21,
5,
45,
45,
45
] | [
1,
1,
1
] | mp-569875 | ScBRh3 | Pm-3m | B-Rh-Sc | 5 | # generated using pymatgen
data_ScBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13042500
_cell_length_b 4.13042500
_cell_length_c 4.13042500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 194.006412 | 0.00008 | 7,390.337983 | 191.904037 |
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3.3... | [
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21,
21,
5,
5,
5,
5,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002199980> | Sc2B4Rh5 | Fmmm | B-Rh-Sc | 11 | # generated using pymatgen
data_Sc2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38672367
_cell_length_b 5.45082491
_cell_length_c 6.24090380
_cell_angle_alpha 77.68739054
_cell_angle_beta 64.43301697
_cell_angle_gamma 60.38825836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075854 | null | null | -0.000002 | 7,113.524522 | 197.290833 |
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1.044271885455396,
0.4305114617221267,
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0,
0,
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] | [
21,
5,
5,
45,
45
] | [
1,
1,
1
] | alex<agm002199796> | Sc(BRh)2 | I4/mmm | B-Rh-Sc | 5 | # generated using pymatgen
data_Sc(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80034331
_cell_length_b 3.80034331
_cell_length_c 4.98547894
_cell_angle_alpha 112.40439200
_cell_angle_beta 112.40439200
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.057153 | null | null | -0.000001 | 6,946.074237 | 208.386398 |
[
0,
0,
2.7005945,
1.4009865381161044,
1.5451185805514365,
-0.11758720034216995,
2.8249935281771577,
1.5524130853702198,
3.815886972901729,
-0.023020451944948794,
1.5378240757326531,
1.350127626413931
] | [
3.0369690422478204,
0,
-0.20544002183951493,
-0.2349959660156117,
3.090237161102873,
-0.029734378844824973,
0,
0,
5.401189
] | [
24,
24,
8,
8
] | [
1,
1,
1
] | mp-1302566 | CrO | P-1 | Cr-O | 8 | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04390975
_cell_length_b 3.09930201
_cell_length_c 5.40118900
_cell_angle_alpha 90.54969814
_cell_angle_beta 93.86995737
_cell_angle_gamma 94.30132689
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | 0.047316 | 0 | null | 0 | 3,252.916884 | 152.63121 |
[
1.6418727600673524,
1.1609793624890976,
2.8438070399999997,
4.925618280202058,
3.4829380874672955,
8.53142112,
3.283745520134705,
2.3219587249781966,
5.6876140799999995,
2.4359933845970496,
3.5208612925863036,
7.155963850976236,
1.5882412490593945,
1.1230561573700901,
5.68761408,
4.131... | [
4.925618280202059,
0,
2.8438070399999997,
1.6418727600673522,
4.643917449956395,
2.8438070399999997,
0,
0,
5.68761408
] | [
21,
21,
5,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002138051> | Sc2BRh6 | Fm-3m | B-Rh-Sc | 9 | # generated using pymatgen
data_Sc2BRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68761408
_cell_length_b 5.68761408
_cell_length_c 5.68761408
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000025 | 7,471.483247 | 181.275925 |
[
2.772732645,
2.5486159079926436,
4.548373115218188,
2.7727326449999996,
5.118115512215742,
4.540831284927328,
0.9242442149999999,
2.571719167071437,
2.7389051664944595,
0.924244215,
0.0022195628483387777,
2.7464469967853193,
0.9242442149999996,
5.099625163006074,
6.358198837959894,
2.7... | [
3.69697686,
0,
2.263745439060416e-16,
-3.135300980119575e-16,
5.120335075064081,
-0.10277213828735295,
0,
0,
7.39005042
] | [
28,
28,
28,
28,
28,
28,
15,
15,
16,
16
] | [
1,
1,
1
] | alex<agm003720685> | Ni3PS | P2_1/m | Ni-P-S | 10 | # generated using pymatgen
data_Ni3PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69697686
_cell_length_b 5.12136636
_cell_length_c 7.39005042
_cell_angle_alpha 91.14985038
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.047007 | null | null | 0.000106 | 1,899.270064 | 136.32608 |
[
1.3486530979862639,
2.598745175703942,
-1.3978800611620024,
0,
0,
0,
2.7531928232084857,
1.2121131697398686,
4.6285099590636705,
-0.05588662723595771,
3.9853771816680155,
-0.23979009111551053,
0.9112446110022939,
3.8374820739696696,
3.9098326417949014,
1.7860615849702335,
1.360008277... | [
3.176362096615193,
0,
-0.740298385297275,
-0.479055900642666,
5.197490351407884,
-2.0554617370267296,
0,
0,
7.184479990272163
] | [
28,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003750552> | NiPS4 | C2/m | Ni-P-S | 6 | # generated using pymatgen
data_NiPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26149013
_cell_length_b 5.60966340
_cell_length_c 7.18447999
_cell_angle_alpha 111.49465641
_cell_angle_beta 103.11943325
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075331 | null | null | 0.002144 | 1,717.39164 | 19.34231 |
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