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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6.366159842989524,
0,
0,
0,
1.9349047549999998,
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0,
0,
9.19601003
] | [
39,
39,
35,
35,
8,
8
] | [
1,
1,
1
] | mp-768906 | YBrO | P4/nmm | Br-O-Y | 6 | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86980951
_cell_length_b 3.86980951
_cell_length_c 9.19601003
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... | 0.097212 | 4.4849 | null | null | 4,277.342774 | 74.980225 |
[
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4.261650988493725,
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2.7077826517167196,
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6.2331461210486... | [
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66,
66,
66,
66,
66,
66,
66,
52,
52,
77,
77
] | [
1,
1,
1
] | mp-567598 | Dy7(TeIr)2 | Imm2 | Dy-Ir-Te | 11 | # generated using pymatgen
data_Dy7(TeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95465200
_cell_length_b 9.42943537
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_cell_angle_beta 77.89539322
_cell_angle_gamma 77.89539322
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.048668 | 0 | null | 0.000002 | 4,656.418368 | 66.428757 |
[
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6.196851600573... | [
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0,
12.23417392
] | [
72,
72,
53,
53,
7,
7
] | [
1,
1,
1
] | mp-567441 | HfIN | R-3m | Hf-I-N | 6 | # generated using pymatgen
data_HfIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71003182
_cell_length_b 3.71003182
_cell_length_c 12.23417392
_cell_angle_alpha 81.27884654
_cell_angle_beta 81.27884654
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.064094 | 0.9778 | 23.049675 | 0 | 3,382.012677 | 25.689682 |
[
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0,
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0,
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] | [
72,
72,
53,
53,
7,
7
] | [
1,
1,
1
] | alex<agm002164598> | HfIN | Pmmn | Hf-I-N | 6 | # generated using pymatgen
data_HfIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71608679
_cell_length_b 4.12880452
_cell_length_c 10.23815174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.00315 | null | null | -0.000019 | 3,382.012677 | 30.868706 |
[
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2.0877254426... | [
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0,
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] | [
69,
69,
40,
40,
51,
51
] | [
1,
1,
1
] | mp-567807 | TmZrSb | I4/mmm | Sb-Tm-Zr | 6 | # generated using pymatgen
data_TmZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25903600
_cell_length_b 4.25903600
_cell_length_c 8.75117031
_cell_angle_alpha 104.08380956
_cell_angle_beta 104.08380956
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000014 | 3,076.214803 | 73.734123 |
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40,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-557686 | ZrVF6 | Fm-3m | F-V-Zr | 8 | # generated using pymatgen
data_ZrVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86871475
_cell_length_b 5.86871475
_cell_length_c 5.86871475
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0 | 2.4073 | 72.386248 | 0.020989 | 2,269.590844 | 64.084824 |
[
0,
0,
0,
3.3327087932440835,
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2.656912621185974,
3.8621179726573382,
4.350371841423948,
5.277840366916075,
3.136082803897474,
5.... | [
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5.84384589
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40,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002363141> | ZrVF6 | R-3 | F-V-Zr | 8 | # generated using pymatgen
data_ZrVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63245428
_cell_length_b 5.63335681
_cell_length_c 5.84384589
_cell_angle_alpha 61.30952869
_cell_angle_beta 61.37003667
_cell_angle_gamma 60.11396335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.007852 | null | null | 0.022417 | 2,269.590844 | 25.714703 |
[
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2.7982646024680884,
2.8833262591860493,
2.1211983363654614,
5.791144579153611,
0.0723651... | [
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6.564617557495236,
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0,
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] | [
55,
55,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-561710 | CsSnS3 | P-1 | Cs-S-Sn | 10 | # generated using pymatgen
data_CsSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84511005
_cell_length_b 7.72614618
_cell_length_c 7.89942522
_cell_angle_alpha 102.30889338
_cell_angle_beta 107.31681407
_cell_angle_gamma 113.39062672
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.6557 | null | null | 3,115.385709 | 13.452382 |
[
0,
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3.1541170001153542,
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2.251861438619898,
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-0.3589073757587976,
1.467976731601286,
1.6596315168151774,
4.201113764515349
] | [
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0,
0,
6.803373169282298
] | [
57,
12,
12,
13,
13
] | [
1,
1,
1
] | alex<agm002931482> | La(MgAl)2 | I4/mmm | Al-La-Mg | 5 | # generated using pymatgen
data_La(MgAl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48842095
_cell_length_b 4.48842095
_cell_length_c 6.80337317
_cell_angle_alpha 109.26072257
_cell_angle_beta 109.26072257
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.0819 | null | null | -0.000037 | 2,107.330196 | 46.582233 |
[
5.249325701557983,
3.7262971340440094,
3.4663706292109753,
1.5265985333131589,
1.4067957969229263,
4.682705753349806,
6.137777124177787,
6.076020067879858,
6.951148340061326,
2.4150499559329615,
3.756518730758775,
8.167483464200156,
5.363054725142466,
0.6079685375574915,
8.18784115499759... | [
7.088336436852424,
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0.7863737799369895,
0.5760392206385206,
7.4828158648027845,
2.8275448734741424,
0,
0,
8.01993544
] | [
55,
55,
55,
55,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003414255> | Cs2SnS3 | C2/c | Cs-S-Sn | 12 | # generated using pymatgen
data_Cs2SnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13182285
_cell_length_b 8.01993544
_cell_length_c 8.01993544
_cell_angle_alpha 69.35574552
_cell_angle_beta 83.66954284
_cell_angle_gamma 83.66954284
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000021 | 3,912.906579 | 12.626048 |
[
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0.5699949916380879,
6.0368041275,
3.4710435928150387,
3.485208852715334,... | [
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12.72802838
] | [
55,
55,
55,
55,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182493> | Cs2SnS3 | Cmcm | Cs-S-Sn | 12 | # generated using pymatgen
data_Cs2SnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10916104
_cell_length_b 8.04907217
_cell_length_c 12.72802838
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.29527210
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009922 | null | null | 0.000019 | 3,912.906579 | 15.464473 |
[
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1.409306731782389,
2.0925201420232558,
2.8881760369484737,
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-1.4836644276... | [
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55,
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50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003458515> | Cs(SnS2)2 | Cm | Cs-S-Sn | 14 | # generated using pymatgen
data_Cs(SnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60304851
_cell_length_b 7.60304851
_cell_length_c 9.46607342
_cell_angle_alpha 98.39784221
_cell_angle_beta 105.29500255
_cell_angle_gamma 119.32354809
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.08046 | null | null | 0 | 2,618.537517 | 15.216708 |
[
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2.4127655491416165,
8.206952741098101,
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4.93582960187407,
2.7281234542825663,
9.27041636193... | [
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0,
0,
11.654343629925167
] | [
55,
55,
55,
55,
50,
50,
50,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm001025259> | CsSnS | C2/m | Cs-S-Sn | 12 | # generated using pymatgen
data_CsSnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35129933
_cell_length_b 8.74065485
_cell_length_c 11.65434363
_cell_angle_alpha 109.02514987
_cell_angle_beta 103.27257546
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086352 | null | null | -0.000016 | 3,593.598729 | 16.543268 |
[
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1.91991129,
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... | [
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55,
55,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003427512> | CsSn2S3 | Pmc2_1 | Cs-S-Sn | 12 | # generated using pymatgen
data_CsSn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83982258
_cell_length_b 8.21560473
_cell_length_c 11.68164125
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098142 | null | null | -0.000001 | 2,729.783241 | 16.809784 |
[
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1.6687486546953856,
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1.3438582086087691,
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0,
0,
2.6747927300130736,
1.7750913589044415,... | [
3.9387526825889236,
0,
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0,
0,
8.62519282
] | [
55,
55,
50,
50,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003304909> | Cs2Sn2S3 | C2/m | Cs-S-Sn | 7 | # generated using pymatgen
data_Cs2Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05213432
_cell_length_b 7.43985917
_cell_length_c 8.62519282
_cell_angle_alpha 89.61858320
_cell_angle_beta 103.58579219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.023273 | null | null | 0.000024 | 3,454.859741 | 14.474764 |
[
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1.77399809... | [
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1,
1
] | mp-5637 | SrZnO2 | Pnma | O-Sr-Zn | 16 | # generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37481100
_cell_length_b 5.91786400
_cell_length_c 11.45747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.0793 | 90.112846 | -0.000004 | 2,178.788809 | 92.40036 |
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38,
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] | [
1,
1,
1
] | alex<agm002170643> | SrZnO2 | R-3m | O-Sr-Zn | 4 | # generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86444824
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062844 | null | null | 0.00002 | 2,178.788809 | 62.5821 |
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8,
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1,
1,
1
] | alex<agm002871518> | SrZnO2 | I-42d | O-Sr-Zn | 8 | # generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44943358
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_cell_angle_alpha 96.41586596
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078722 | null | null | 0 | 2,178.788809 | 85.885918 |
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30,
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8,
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] | [
1,
1,
1
] | alex<agm002170641> | SrZnO2 | P3_121 | O-Sr-Zn | 12 | # generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74684255
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_chemical_formula_structural ... | 0.007336 | null | null | 0 | 2,178.788809 | 89.118835 |
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12,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm002994608> | La2MgAl2 | P4/mbm | Al-La-Mg | 10 | # generated using pymatgen
data_La2MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77312130
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088068 | null | null | 0.000199 | 2,604.280079 | 45.529152 |
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30,
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] | [
1,
1,
1
] | alex<agm002170642> | SrZnO2 | R-3m | O-Sr-Zn | 12 | # generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86391990
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_chemical_formula_structural ... | 0.062876 | null | null | -0 | 2,178.788809 | 62.327385 |
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] | [
1,
1,
1
] | alex<agm003612065> | SrZnO2 | Pna2_1 | O-Sr-Zn | 16 | # generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63100268
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_chemical_formula_structural ... | 0.045781 | null | null | 0.000052 | 2,178.788809 | 92.51152 |
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37,
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11,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-560671 | Rb2NaVF6 | Fm-3m | F-Na-Rb-V | 10 | # generated using pymatgen
data_Rb2NaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09989947
_cell_length_b 6.09989947
_cell_length_c 6.09989947
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_cell_angle_beta 119.69584855
_cell_angle_gamma 119.91290364
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | null | 3,849.149112 | 21.242758 |
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37,
11,
23,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005058842> | RbNaVF4 | I4mm | F-Na-Rb-V | 7 | # generated using pymatgen
data_RbNaVF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19813899
_cell_length_b 4.19813899
_cell_length_c 7.20852390
_cell_angle_alpha 106.92937437
_cell_angle_beta 106.92937437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.090033 | null | null | 0.02589 | 3,447.402004 | 46.184002 |
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9,
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004957027> | RbNa2VF6 | P2_1/c | F-Na-Rb-V | 20 | # generated using pymatgen
data_RbNa2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98739536
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052336 | null | null | 0.012766 | 2,969.112295 | 35.188541 |
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23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004669559> | Rb3Na2VF8 | P-3m1 | F-Na-Rb-V | 14 | # generated using pymatgen
data_Rb3Na2VF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04359569
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_cell_length_c 8.22022842
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.086914 | null | null | 0.007655 | 3,883.924015 | 18.771204 |
[
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11,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005071592> | RbNaVF6 | P312 | F-Na-Rb-V | 9 | # generated using pymatgen
data_RbNaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72686471
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_cell_angle_gamma 119.25725538
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.006048 | 3,176.743986 | 21.013519 |
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4.42... | [
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-561553 | Ba4CeMn3O12 | R-3m | Ba-Ce-Mn-O | 20 | # generated using pymatgen
data_Ba4CeMn3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88907997
_cell_length_b 5.88907997
_cell_length_c 10.32576600
_cell_angle_alpha 73.43132930
_cell_angle_beta 73.43132930
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 1.9704 | null | 0.030732 | 1,998.057764 | 86.903534 |
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58,
25,
8,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm004935944> | Ba2CeMnO6 | Fm-3m | Ba-Ce-Mn-O | 10 | # generated using pymatgen
data_Ba2CeMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93459460
_cell_length_b 5.93459460
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.016791 | null | null | 0.020298 | 2,144.141683 | 104.165245 |
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8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004674119> | Ba3CeMn2O9 | P-3m1 | Ba-Ce-Mn-O | 15 | # generated using pymatgen
data_Ba3CeMn2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81376365
_cell_length_b 5.81376365
_cell_length_c 7.20392572
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.069712 | null | null | 0.028428 | 2,049.325528 | 106.683121 |
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5.81... | [
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13,
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13
] | [
1,
1,
1
] | alex<agm003359479> | La3Mg2Al9 | Immm | Al-La-Mg | 14 | # generated using pymatgen
data_La3Mg2Al9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48766088
_cell_length_b 8.76768706
_cell_length_c 8.76768706
_cell_angle_alpha 70.91621472
_cell_angle_beta 75.17186688
_cell_angle_gamma 75.17186688
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.033724 | null | null | -0.000062 | 2,201.422209 | 54.997971 |
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5.823684120829566... | [
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35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-558099 | Nb2Tl5S4Br9 | Immm | Br-Nb-S-Tl | 20 | # generated using pymatgen
data_Nb2Tl5S4Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45033600
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_symmetry_Int_Tables_number 1
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23,
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9,
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] | [
1,
1,
1
] | mp-557411 | KRb2VF6 | Fm-3m | F-K-Rb-V | 10 | # generated using pymatgen
data_KRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40618945
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_chemical_formula_structural ... | 0.011628 | 0 | null | 0.010759 | 4,403.889646 | 28.654285 |
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1,
1,
1
] | alex<agm002148598> | KRb2VF6 | I4/m | F-K-Rb-V | 10 | # generated using pymatgen
data_KRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31188804
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1,
1,
1
] | alex<agm004927832> | KRb2VF6 | P2_1/c | F-K-Rb-V | 20 | # generated using pymatgen
data_KRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38002149
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_chemical_formula_structural ... | 0 | null | null | 0.010835 | 4,403.889646 | 22.217415 |
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1,
1,
1
] | alex<agm004677023> | KRb3V2F9 | P-3m1 | F-K-Rb-V | 15 | # generated using pymatgen
data_KRb3V2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20702052
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_chemical_formula_structural... | 0.058073 | null | null | 0.0193 | 4,262.729211 | 29.332399 |
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] | [
1,
1,
1
] | alex<agm005087432> | KRbVF6 | Cm | F-K-Rb-V | 9 | # generated using pymatgen
data_KRbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85620606
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_chemical_formula_structural ... | 0.003067 | null | null | 0.00685 | 3,932.673847 | 19.567965 |
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] | [
1,
1,
1
] | alex<agm004497517> | K2RbV3F12 | R-3m | F-K-Rb-V | 18 | # generated using pymatgen
data_K2RbV3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50149796
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] | [
1,
1,
1
] | alex<agm004592117> | KRb2V2F7 | I4/mmm | F-K-Rb-V | 12 | # generated using pymatgen
data_KRb2V2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25360079
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] | [
1,
1,
1
] | alex<agm004705448> | KRb4V3F12 | Im-3m | F-K-Rb-V | 20 | # generated using pymatgen
data_KRb4V3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59842652
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_symmetry_Int_Tables_number 1
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] | [
1,
1,
1
] | alex<agm004937904> | K2RbVF6 | P2_1/c | F-K-Rb-V | 20 | # generated using pymatgen
data_K2RbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26349683
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013411 | null | null | 0.010938 | 4,321.439304 | 24.496572 |
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] | [
1,
1,
1
] | alex<agm002161358> | MgSnSb2 | I-42d | Mg-Sb-Sn | 8 | # generated using pymatgen
data_MgSnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62608100
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_cell_length_c 8.03577795
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046929 | null | null | 0 | 2,664.84665 | 39.751087 |
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8,
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8,
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] | [
1,
1,
1
] | mp-556123 | Sr2Sc2B4O11 | P-1 | B-O-Sc-Sr | 19 | # generated using pymatgen
data_Sr2Sc2B4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12904200
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.006373 | 4.3474 | null | 0.000004 | 2,280.826768 | 96.586723 |
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] | [
1,
1,
1
] | mp-560490 | La2C2N4O | C2/c | C-La-N-O | 18 | # generated using pymatgen
data_La2C2N4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14068267
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 3.0946 | null | 0.000006 | 2,432.036764 | 80.994202 |
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8,
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] | [
1,
1,
1
] | alex<agm004595923> | La6CN2O3 | C2/m | C-La-N-O | 12 | # generated using pymatgen
data_La6CN2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73358031
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_cell_angle_alpha 102.78380939
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.050356 | null | null | 0 | 2,851.634154 | 98.85997 |
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1.6430479... | [
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] | [
1,
1,
1
] | alex<agm004581452> | La6C2NO2 | C2/m | C-La-N-O | 11 | # generated using pymatgen
data_La6C2NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52402878
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.066513 | null | null | 0.000102 | 2,898.474757 | 80.123573 |
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1.1573111026... | [
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0,
1.1356695265941732e-15,
-2.0045216300000015,
3.4719333080307817,
2.454830998001135e-16,
0,
0,
8.41707587
] | [
57,
57,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | alex<agm002140261> | La2C(NO)2 | P-3m1 | C-La-N-O | 7 | # generated using pymatgen
data_La2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00904326
_cell_length_b 4.00904326
_cell_length_c 8.41707587
_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 | 0.000069 | 2,564.718622 | 71.078461 |
[
1.8338411252334406,
0,
4.798878143935426,
1.8338411252664406,
3.3678907564221805,
10.901212134639888,
3.861256629911936,
3.3678907564221805,
2.7136909077673805,
3.8612566298789357,
0,
8.816024897939512,
0,
0,
0,
5.695097755145376,
3.3678907564221805,
7.512569051702808,
2.84754887... | [
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1.4102350609983452,
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6.735781512844361,
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0,
12.204667980876595
] | [
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37,
37,
37,
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3,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-558815 | Rb2LiVS4 | Fddd | Li-Rb-S-V | 16 | # generated using pymatgen
data_Rb2LiVS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86710332
_cell_length_b 7.34686858
_cell_length_c 12.20466798
_cell_angle_alpha 84.49254613
_cell_angle_beta 76.09202903
_cell_angle_gamma 66.46602513
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.5836 | null | null | 3,798.123996 | 14.155199 |
[
0.9924355713384495,
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8.211545260699875,
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5.488268132110486,
4.598730585934369,
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11.669918777490109,
6.583601728611268,
3.3547092390469873,
3.3664067186377014,
5.591166157272819,
3.3547092390469873,
7.518162748063904,
0,
0,
0,
2.7955830784... | [
5.591166157702017,
0,
1.3365121026842828,
2.7955830779926116,
6.7094184780939745,
0.6682560519753067,
0,
0,
12.36330129012608
] | [
37,
37,
37,
37,
3,
3,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004762320> | Rb2LiVS4 | Fddd | Li-Rb-S-V | 16 | # generated using pymatgen
data_Rb2LiVS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74868712
_cell_length_b 7.29918812
_cell_length_c 12.36330129
_cell_angle_alpha 84.74709505
_cell_angle_beta 76.55628879
_cell_angle_gamma 66.80950105
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.025447 | null | null | -0.000017 | 3,798.123996 | 17.712711 |
[
0,
0,
0,
2.90748632,
2.90748632,
3.560643815352717e-16,
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0,
6.379404950385849,
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2.90748632,
2.0253927796141515,
2.90748632,
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4.202398865,
0,
0,
4.202398865,
-1.7803219076763584e-16,
2.90748632,
6.246138309483014,
2.90748632,
0... | [
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0,
0,
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] | [
19,
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41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558317 | KNaPrNbO5 | P4/nmm | K-Na-Nb-O-Pr | 18 | # generated using pymatgen
data_KNaPrNbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81497264
_cell_length_b 5.81497264
_cell_length_c 8.40479773
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.4049 | null | null | 4,222.917817 | 69.744736 |
[
6.426600370716027,
3.937530845814645,
12.179802862851714,
2.555709752399768,
1.5658645944250913,
2.6946941565132,
1.1978090195377373,
0.7338887887468488,
7.177928512661709,
7.784501103578057,
4.769506651492888,
7.696568506703205,
0,
0,
0,
4.4911550615578975,
2.7516977201198682,
7.4... | [
6.177100044336191,
0,
1.870945844682459,
2.805210078779603,
5.5033954402397365,
1.8709458446824563,
0,
0,
11.13260533
] | [
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3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561000 | Cs4KLiFe2F12 | R-3m | Cs-F-Fe-K-Li | 20 | # generated using pymatgen
data_Cs4KLiFe2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45422368
_cell_length_b 6.45422368
_cell_length_c 11.13260533
_cell_angle_alpha 73.14926995
_cell_angle_beta 73.14926995
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | null | 4,359.08515 | 26.170519 |
[
0,
0,
0,
2.768368398344066,
1.957532067291631,
4.79495472
] | [
4.1525525975161,
0,
2.3974773599999994,
1.3841841991720325,
3.915064134583262,
2.3974773599999994,
0,
0,
4.79495472
] | [
81,
35
] | [
1,
1,
1
] | mp-568560 | TlBr | Fm-3m | Br-Tl | 2 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79495472
_cell_length_b 4.79495472
_cell_length_c 4.79495472
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | 0 | 2.2962 | 18.264636 | 0 | 6,612.427112 | 20.855097 |
[
1.0475434503140684,
3.2983654885658478,
4.801748708872129,
2.5758414040883446,
0.7434853955224785,
2.6386229498966602,
3.6115153560254947,
4.028610573043215,
7.385964036351461,
0.41886122827400263,
2.5970765289136892,
1.9199837116454,
3.21673287263183,
1.4583936519804788,
5.5763529131787... | [
3.8186629621399013,
0,
-0.83307470137132,
-0.20432119084925773,
4.031763412031424,
-0.936571189344771,
0,
0,
9.168565700736965
] | [
39,
39,
39,
14,
14,
14,
28
] | [
1,
1,
1
] | mp-1216074 | Y3Si3Ni | Imm2 | Ni-Si-Y | 7 | # generated using pymatgen
data_Y3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90847800
_cell_length_b 4.14415600
_cell_length_c 9.16856570
_cell_angle_alpha 103.06157421
_cell_angle_beta 102.30675363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.021945 | 0 | null | 0.000324 | 2,113.329311 | 90.564384 |
[
1.6278592463545807,
1.25424816,
4.644577502939467,
2.634519685541196,
3.76274448,
0.6891403477385054,
0.5784863177434346,
1.25424816,
1.650526323554269,
3.6838926141523416,
3.76274448,
3.683191527123703
] | [
4.2623789318957765,
0,
-1.493904009322028,
-3.0720219889609146e-16,
5.01699264,
3.0720219889609146e-16,
0,
0,
6.82762186
] | [
81,
81,
35,
35
] | [
1,
1,
1
] | mp-568949 | TlBr | Cmcm | Br-Tl | 4 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51659422
_cell_length_b 5.01699264
_cell_length_c 6.82762186
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.31484777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.021599 | 2.1678 | null | null | 6,612.427112 | 16.916971 |
[
2.3257782649999994,
1.3427887073731304,
2.077182197500001,
-3.9418677692341465e-16,
2.685577414746261,
6.231546592500001,
0,
0,
0,
0,
0,
4.154364395
] | [
4.65155653,
0,
1.3176787227661729e-15,
-2.325778265000001,
4.028366122119391,
2.8482569077587347e-16,
0,
0,
8.30872879
] | [
81,
81,
35,
35
] | [
1,
1,
1
] | alex<agm003190269> | TlBr | P6_3/mmc | Br-Tl | 4 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65155653
_cell_length_b 4.65155653
_cell_length_c 8.30872879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.023098 | null | null | 0 | 6,612.427112 | 16.008759 |
[
0.6729197163285975,
0.42689389956672436,
6.102911622609226,
6.830038801505291,
4.332911976594327,
5.79611544139224,
1.7624503579693125,
1.1180818273704614,
3.26938631651332,
5.740508159864575,
3.641724048790591,
8.629640747488148
] | [
5.261267159575499,
0,
2.023031852000733,
2.2416913582583895,
4.759805876161053,
2.023031852000734,
0,
0,
7.85296336
] | [
81,
81,
35,
35
] | [
1,
1,
1
] | alex<agm003190348> | TlBr | R-3m | Br-Tl | 4 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63680672
_cell_length_b 5.63680672
_cell_length_c 7.85296336
_cell_angle_alpha 68.96754027
_cell_angle_beta 68.96754027
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | 0.06773 | null | null | 0 | 6,612.427112 | 14.412524 |
[
-1.0610532396906726e-10,
3.8597457157242183,
4.528664030378287,
-2.2142389351078612e-8,
0.3675560912051025,
3.295107408958117,
2.2069956061810354e-8,
2.267313422393112,
-0.5930536695833502,
2.213228492733156,
4.894779554803457,
6.6865489121109265,
2.213228514920829,
2.879961513062913,
1.... | [
4.42645703,
0,
2.7104232166763996e-16,
-2.21322851515768,
5.735853777635809,
-2.2769157747624056,
0,
0,
8.69023528
] | [
81,
81,
81,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003203402> | TlBr | Cm | Br-Tl | 6 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42645703
_cell_length_b 6.55612267
_cell_length_c 8.69023528
_cell_angle_alpha 110.32202086
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.72962021
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036819 | null | null | 0 | 6,612.427112 | 13.646771 |
[
2.8595935549999996,
1.650987108752169,
5.018702880000001,
-1.1738457283971829e-15,
3.301974217504338,
1.6729009600000007,
2.8595935549999996,
1.650987108752169,
1.672900960000001,
-1.1738457283971829e-15,
3.301974217504338,
5.018702880000001
] | [
5.719187110000001,
0,
1.620113851731597e-15,
-2.8595935550000022,
4.952961326256506,
3.501992093993151e-16,
0,
0,
6.69160384
] | [
81,
81,
35,
35
] | [
1,
1,
1
] | alex<agm004449611> | TlBr | P6_3/mmc | Br-Tl | 4 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71918711
_cell_length_b 5.71918711
_cell_length_c 6.69160384
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.032287 | null | null | 0.000006 | 6,612.427112 | 17.82464 |
[
3.2635161224999996,
9.93682694158971,
-1.2435188688043128,
1.0878387074999996,
3.891494540325035,
4.109243951171527,
3.263516122499999,
5.504456922224604,
-1.3155111550241643,
1.0878387074999998,
1.6129623818995684,
7.911792843804307,
3.2635161224999996,
7.6582947831642425,
2.55903002382... | [
4.35135483,
0,
2.664436382256938e-16,
-7.072206262918708e-16,
11.549789323489277,
-6.6682739750000035,
0,
0,
13.33654795
] | [
81,
81,
81,
81,
81,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004449604> | TlBr | P6_3/m | Br-Tl | 12 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35135483
_cell_length_b 13.33654795
_cell_length_c 13.33654795
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064634 | null | null | -0 | 6,612.427112 | 9.30285 |
[
2.2850480249999996,
4.57009605,
4.1975651245713466e-16,
6.855144075,
4.57009605,
6.995941874285578e-16,
4.57009605,
0,
2.2850480250000005,
4.57009605,
0,
6.855144075,
-1.3991883748571156e-16,
2.285048025,
4.57009605,
-4.1975651245713466e-16,
6.855144075,
4.57009605,
2.285048025,
... | [
9.1401921,
0,
5.596753499428462e-16,
-5.596753499428462e-16,
9.1401921,
5.596753499428462e-16,
0,
0,
9.1401921
] | [
81,
81,
81,
81,
81,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004449609> | TlBr | Pm-3n | Br-Tl | 12 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14019210
_cell_length_b 9.14019210
_cell_length_c 9.14019210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | 0.081722 | null | null | 0 | 6,612.427112 | 15.886189 |
[
4.4228581641224745,
6.099248515909525,
2.701671894530706,
2.7730375091872284,
3.930053671259991,
9.399807894914423,
1.4587108343018909,
1.5654869167811547,
4.406809902517718,
5.7371848390078135,
8.463815270388361,
7.694669886927409,
3.3812832793817287,
1.735665720981397,
6.93038002342455... | [
4.79726378142687,
0,
1.181616066265908,
2.398631891882832,
10.029302187169515,
0.5908080337984728,
0,
0,
10.329055689380747
] | [
81,
81,
81,
81,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004449601> | TlBr | I4/m | Br-Tl | 8 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94064331
_cell_length_b 10.32905569
_cell_length_c 10.32905569
_cell_angle_alpha 86.72096915
_cell_angle_beta 76.16289071
_cell_angle_gamma 76.16289071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079647 | null | null | -0 | 6,612.427112 | 21.671131 |
[
-1.2968896342337675,
2.2462787378043374,
8.030483625563937,
2.9210131963784893,
5.059343264585136,
2.0654682382360945,
2.593779268467534,
1.450408718574455e-16,
-0.917039455045943,
4.217902830612256,
7.305622002389473,
-3.2138970234097726,
-2.9018455696501992,
5.026143961238577,
-2.05191... | [
8.435805661224515,
0,
-2.982507694655684,
-4.2179028306122595,
7.305622002389473,
-2.982507692672158,
0,
0,
8.94752308
] | [
81,
81,
81,
81,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004449600> | TlBr | I-43m | Br-Tl | 8 | # generated using pymatgen
data_TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94752308
_cell_length_b 8.94752308
_cell_length_c 8.94752308
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082446 | null | null | 0 | 6,612.427112 | 18.684921 |
[
6.839211946459565,
4.836053145313606,
7.107517545000003,
6.839211946459565,
4.836053145313606,
11.845862575000002,
5.471369557167652,
0.9672106290627234,
9.476690060000001,
2.735684778583826,
4.836053145313606,
9.476690060000001,
0,
0,
0,
2.7356847785838263,
1.934421258125445,
4.73... | [
8.207054335751476,
0,
4.7383450300000005,
2.7356847785838254,
7.7376850325017665,
4.7383450300000005,
0,
0,
9.47669006
] | [
81,
81,
81,
81,
81,
81,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003289659> | Tl3Br4 | Fd-3m | Br-Tl | 14 | # generated using pymatgen
data_Tl3Br4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47669006
_cell_length_b 9.47669006
_cell_length_c 9.47669006
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055006 | null | null | 0.000019 | 6,637.061614 | 11.518677 |
[
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1,
1,
1
] | mp-5176 | Y(SiNi)2 | I4/mmm | Ni-Si-Y | 5 | # generated using pymatgen
data_Y(SiNi)2
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35,
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35,
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35,
35
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1,
1,
1
] | alex<agm005217407> | Tl2Br3 | R-3c | Br-Tl | 10 | # generated using pymatgen
data_Tl2Br3
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_cell_length_a 7.74482052
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21,
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76,
76,
76,
76,
76,
76,
76,
76
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1,
1,
1
] | mp-567612 | ScOs2 | P6_3/mmc | Os-Sc | 12 | # generated using pymatgen
data_ScOs2
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_cell_length_a 5.20607429
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1,
1,
1
] | alex<agm002184688> | ScOs2 | Fd-3m | Os-Sc | 6 | # generated using pymatgen
data_ScOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23476887
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1,
1,
1
] | alex<agm003218445> | Sc5Os3 | P6_3/mcm | Os-Sc | 16 | # generated using pymatgen
data_Sc5Os3
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_cell_length_a 5.78879548
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53,
53
] | [
1,
1,
1
] | mp-570597 | La2GeI2 | P-3m1 | Ge-I-La | 5 | # generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49886356
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_chemical_formula_structural... | 0 | 0.3523 | null | 0.000003 | 3,669.799865 | 18.616879 |
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32,
53,
53
] | [
1,
1,
1
] | mp-637213 | La2GeI2 | R-3m | Ge-I-La | 5 | # generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49789233
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_chemical_formula_structural ... | 0.004938 | 0.3859 | null | -0.000001 | 3,669.799865 | 17.631872 |
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53,
53
] | [
1,
1,
1
] | alex<agm002278693> | La2GeI2 | C2/m | Ge-I-La | 5 | # generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50240624
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_chemical_formula_structural ... | 0.017181 | null | null | -0.000029 | 3,669.799865 | 19.502769 |
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32,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003655254> | La4GeI5 | C2/m | Ge-I-La | 10 | # generated using pymatgen
data_La4GeI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42717429
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_chemical_formula_structura... | 0 | null | null | -0.000007 | 3,885.185601 | 12.009198 |
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53,
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53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003701618> | La7GeI12 | R-3 | Ge-I-La | 20 | # generated using pymatgen
data_La7GeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15657914
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_symmetry_Int_Tables_number 1
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53
] | [
1,
1,
1
] | alex<agm003315434> | La5(GeI)2 | Cmce | Ge-I-La | 18 | # generated using pymatgen
data_La5(GeI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37818222
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_chemical_formula_structura... | 0.088583 | null | null | 0.003401 | 3,335.127439 | 41.14735 |
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14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002186342> | Y(SiNi)2 | P4/nmm | Ni-Si-Y | 10 | # generated using pymatgen
data_Y(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96029300
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_cell_length_c 9.47820580
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011705 | null | null | -0 | 1,765.602246 | 137.398773 |
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32,
53,
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] | [
1,
1,
1
] | alex<agm003672522> | La5GeI5 | C2/m | Ge-I-La | 11 | # generated using pymatgen
data_La5GeI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33946350
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_chemical_formula_structural... | 0.057692 | null | null | 0.000038 | 3,807.374817 | 16.95966 |
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53
] | [
1,
1,
1
] | alex<agm001925733> | La2GeI | R-3m | Ge-I-La | 4 | # generated using pymatgen
data_La2GeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46599682
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_chemical_formula_structural ... | 0 | null | null | 0.000003 | 3,369.337262 | 31.981831 |
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32,
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53,
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53
] | [
1,
1,
1
] | alex<agm003416904> | La3GeI2 | C2/m | Ge-I-La | 12 | # generated using pymatgen
data_La3GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81676970
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_chemical_formula_structural ... | 0.049067 | null | null | 0.000044 | 3,563.298239 | 32.659714 |
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74,
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9
] | [
1,
1,
1
] | mp-555403 | K3WF6 | Fm-3m | F-K-W | 10 | # generated using pymatgen
data_K3WF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52965029
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.056982 | 2.8446 | 33.754362 | 0.015287 | 4,350.543861 | 28.95245 |
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0,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002390169> | K2WF6 | P-3m1 | F-K-W | 9 | # generated using pymatgen
data_K2WF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85481555
_cell_length_b 5.98223967
_cell_length_c 5.98223967
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021675 | null | null | 0.013294 | 4,054.264909 | 20.076689 |
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9
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1,
1,
1
] | alex<agm003503678> | K2WF6 | P4_2/mnm | F-K-W | 18 | # generated using pymatgen
data_K2WF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63683130
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.011063 | 4,054.264909 | 21.373737 |
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38,
27,
27,
15,
15
] | [
1,
1,
1
] | mp-5671 | Sr(CoP)2 | I4/mmm | Co-P-Sr | 5 | # generated using pymatgen
data_Sr(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79664159
_cell_length_b 3.79664159
_cell_length_c 6.38656045
_cell_angle_alpha 107.29171431
_cell_angle_beta 107.29171431
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | 84.684766 | null | 3,354.217915 | 86.727661 |
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38,
38,
27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm003608929> | SrCoP | P4/nmm | Co-P-Sr | 6 | # generated using pymatgen
data_SrCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82702897
_cell_length_b 3.82702897
_cell_length_c 9.02708798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0 | null | null | 0.006763 | 3,266.804222 | 83.885834 |
[
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0,
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38,
38,
38,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002178322> | SrCoP | P2_13 | Co-P-Sr | 12 | # generated using pymatgen
data_SrCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14281019
_cell_length_b 6.14281019
_cell_length_c 6.14281019
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.048877 | null | null | 0.000095 | 3,266.804222 | 62.029629 |
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4.331349640415364e-16,
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38,
38,
38,
38,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002306325> | SrCoP | Pnma | Co-P-Sr | 12 | # generated using pymatgen
data_SrCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97129851
_cell_length_b 7.07363077
_cell_length_c 9.04750313
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.062136 | null | null | -0.000003 | 3,266.804222 | 56.294411 |
[
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3.838184052762... | [
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12,
12,
12,
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm002159640> | Mg2Cd | Pnma | Cd-Mg | 12 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85687179
_cell_length_b 6.29284291
_cell_length_c 8.78176425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0.091419 | null | null | -0 | 1,058.491128 | 37.701008 |
[
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5.9725280036587... | [
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39,
39,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | alex<agm002186361> | Y2Si2Ni | C2/m | Ni-Si-Y | 10 | # generated using pymatgen
data_Y2Si2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19878604
_cell_length_b 5.56543881
_cell_length_c 9.12847643
_cell_angle_alpha 82.93121720
_cell_angle_beta 76.70393800
_cell_angle_gamma 67.83843112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000616 | null | null | 0.004012 | 2,072.330197 | 91.362457 |
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6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556872 | RbCO2 | Pbam | C-O-Rb | 16 | # generated using pymatgen
data_RbCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69246600
_cell_length_b 6.40392400
_cell_length_c 11.48415100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006528 | 2.941 | null | -0.000007 | 4,130.54296 | 26.429472 |
[
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2.637065711721... | [
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6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002140317> | RbCO2 | P2_1/c | C-O-Rb | 16 | # generated using pymatgen
data_RbCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51203091
_cell_length_b 6.79668204
_cell_length_c 6.98454580
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.24233900
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016108 | null | null | 0 | 4,130.54296 | 28.818586 |
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... | [
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37,
37,
37,
37,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002140358> | Rb2CO3 | C2/c | C-O-Rb | 12 | # generated using pymatgen
data_Rb2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95355507
_cell_length_b 6.04342346
_cell_length_c 7.34003818
_cell_angle_alpha 85.93013861
_cell_angle_beta 81.71551868
_cell_angle_gamma 60.49070314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004967 | null | null | -0 | 4,570.873305 | 23.084455 |
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4.69632663959473... | [
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] | [
37,
37,
37,
37,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002140357> | Rb2CO3 | C2/c | C-O-Rb | 12 | # generated using pymatgen
data_Rb2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18390121
_cell_length_b 6.19499736
_cell_length_c 7.45385597
_cell_angle_alpha 93.11887132
_cell_angle_beta 113.57466792
_cell_angle_gamma 116.87975595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03056 | null | null | -0 | 4,570.873305 | 24.166658 |
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37,
37,
37,
37,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002140359> | Rb2CO3 | P6_3/mmc | C-O-Rb | 12 | # generated using pymatgen
data_Rb2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03484617
_cell_length_b 6.03484617
_cell_length_c 7.46580864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008144 | null | null | -0 | 4,570.873305 | 19.281708 |
[
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2.94350108541934... | [
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] | [
62,
62,
62,
49,
49,
49,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002194793> | SmInAg | P-62m | Ag-In-Sm | 9 | # generated using pymatgen
data_SmInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08035076
_cell_length_b 7.91730577
_cell_length_c 7.91730577
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002539 | null | null | 0 | 2,269.872954 | 55.632557 |
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1.4247199124970638,
1.7608983750000011,
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2.8494398249941266,
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] | [
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0,
0,
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] | [
62,
62,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm002194792> | SmInAg | P6_3/mmc | Ag-In-Sm | 6 | # generated using pymatgen
data_SmInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93537455
_cell_length_b 4.93537455
_cell_length_c 7.04359350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030568 | null | null | 0.001533 | 2,269.872954 | 46.085857 |
[
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1.4264612990584855,
2.470703445,
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1.7635340399999997,
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] | [
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0,
0,
4.94140689
] | [
62,
49,
47
] | [
1,
1,
1
] | alex<agm001266698> | SmInAg | P-6m2 | Ag-In-Sm | 3 | # generated using pymatgen
data_SmInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52706808
_cell_length_b 4.94140689
_cell_length_c 4.94140689
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018474 | null | null | 0 | 2,269.872954 | 48.527931 |
[
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1.8078482237691385,
1.21920233,
0.05982641909274031,
5.937057798769138,
3.6576069899999992,
7.37054081090726,
2.321361351230863,
1.21920233,
1.51899740319613,
0.7043942636536321,
3.65760698... | [
4.87680932,
0,
2.98618446189499e-16,
-4.549787722354442e-16,
7.43036723,
4.549787722354442e-16,
0,
0,
8.25841915
] | [
62,
62,
62,
62,
49,
49,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002247873> | SmInAg | Pnma | Ag-In-Sm | 12 | # generated using pymatgen
data_SmInAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87680932
_cell_length_b 7.43036723
_cell_length_c 8.25841915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026027 | null | null | -0 | 2,269.872954 | 49.41552 |
[
2.28802939751334,
0.6771410229545256,
3.9603858182674916,
1.2160910821694555,
4.1609583911752415,
10.344211446751226,
1.7520602398413976,
2.4190497070648838,
14.903227112831988,
0.28059645820299706,
2.869331571156946,
2.386785938900221,
2.6796161045657514,
3.6997155225745018,
7.291267500... | [
3.5951844792825476,
0,
-0.42265877999097334,
-0.09106399959975145,
4.8380994141297675,
-0.7746009156355625,
0,
0,
15.501856960645256
] | [
62,
62,
62,
49,
49,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003380736> | Sm3(InAg)4 | Immm | Ag-In-Sm | 11 | # generated using pymatgen
data_Sm3(InAg)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61994363
_cell_length_b 4.90056172
_cell_length_c 15.50185696
_cell_angle_alpha 99.09452424
_cell_angle_beta 96.70505654
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.09135 | null | null | 0.000001 | 2,176.851941 | 47.62096 |
[
2.6475134967904106,
3.983563833346674,
6.900025268463347,
1.7460516845046024,
3.648045411813073,
1.5295199084593258,
3.2595990914213355,
1.2250093883197517,
4.1164116610170725,
4.161060903707144,
1.5605278098533526,
9.486917021021092,
5.110907181758755,
3.4887238031938455,
5.167251613991... | [
3.9726691678733492,
0,
0.8735456531580448,
1.9344434203383971,
5.208573221666426,
0.6727609763223751,
0,
0,
9.4701303
] | [
39,
39,
39,
39,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | alex<agm003402872> | Y2Si2Ni | C2/m | Ni-Si-Y | 10 | # generated using pymatgen
data_Y2Si2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06757696
_cell_length_b 5.59677708
_cell_length_c 9.47013030
_cell_angle_alpha 83.09606215
_cell_angle_beta 77.59865606
_cell_angle_gamma 68.69173341
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013629 | null | null | -0.000001 | 2,072.330197 | 93.576454 |
[
3.8558701456134705,
1.9303288053178809,
4.159439910421112,
0,
0,
0,
2.9806756141890594,
3.5163841732407386,
7.074763031859286,
3.011327708979322,
0.2383001199332543,
6.97265923436852,
3.8252180508232074,
5.2084128586253655,
4.261543707911877,
4.690016937541036,
3.3571861212237932,
... | [
4.682549203749093,
0,
1.4057246099749927,
2.153996556053437,
5.44671297855862,
1.3266962023054039,
0,
0,
8.50178213
] | [
62,
62,
62,
49,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003339222> | Sm3(InAg2)2 | C2/m | Ag-In-Sm | 9 | # generated using pymatgen
data_Sm3(InAg2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88900079
_cell_length_b 6.00553963
_cell_length_c 8.50178213
_cell_angle_alpha 77.23739100
_cell_angle_beta 73.28998139
_cell_angle_gamma 65.98091474
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.036951 | null | null | 0.00015 | 2,213.366939 | 43.753906 |
[
1.6290236566214567,
1.1518936743103376,
2.8215517399999994,
0,
0,
0,
3.2580472806624408,
0.5741043141094899,
5.643103480000001,
4.0734276880966425,
2.880348375482987,
4.23082318682775,
1.627286465794035,
2.880348375482988,
5.643103480000001,
4.0734276880966425,
2.8803483754829875,
... | [
4.8870709698643715,
0,
2.82155174,
1.629023656621456,
4.607574697241352,
2.8215517400000003,
0,
0,
5.64310348
] | [
62,
49,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm001169694> | SmInAg4 | F-43m | Ag-In-Sm | 6 | # generated using pymatgen
data_SmInAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64310348
_cell_length_b 5.64310348
_cell_length_c 5.64310348
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017052 | null | null | -0 | 1,865.804102 | 63.018806 |
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