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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46,
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46,
46,
46
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1,
1,
1
] | alex<agm003504920> | Sc(SnPd3)2 | C2/m | Pd-Sc-Sn | 9 | # generated using pymatgen
data_Sc(SnPd3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27765950
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1,
1,
1
] | alex<agm003735157> | ScSnPd4 | C2/m | Pd-Sc-Sn | 6 | # generated using pymatgen
data_ScSnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81638042
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_symmetry_Int_Tables_number 1
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20,
25,
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33,
33
] | [
1,
1,
1
] | mp-5498 | Ca(MnAs)2 | P-3m1 | As-Ca-Mn | 5 | # generated using pymatgen
data_Ca(MnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00033771
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_chemical_formula_structura... | 0.078927 | 0 | 59.588137 | 0.053868 | 2,859.488029 | 59.760494 |
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33
] | [
1,
1,
1
] | alex<agm002141549> | Ca(MnAs)2 | I4/mmm | As-Ca-Mn | 5 | # generated using pymatgen
data_Ca(MnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83453157
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20,
25,
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25,
25,
25,
25,
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33,
33,
33
] | [
1,
1,
1
] | alex<agm002141553> | Ca(Mn3As2)2 | P-6m2 | As-Ca-Mn | 11 | # generated using pymatgen
data_Ca(Mn3As2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64087805
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_symmetry_Int_Tables_number 1
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81,
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26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002873726> | TlFeO2 | I-42d | Fe-O-Tl | 8 | # generated using pymatgen
data_TlFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78286734
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_chemical_formula_structural ... | 0.076187 | null | null | 0.071661 | 4,868.384383 | 41.359158 |
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55,
55,
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31,
31,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003543017> | Cs3GaS3 | P6_3/mmc | Cs-Ga-S | 14 | # generated using pymatgen
data_Cs3GaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05495260
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_chemical_formula_structura... | 0.025431 | null | null | 0.000002 | 4,641.883385 | 10.246016 |
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56,
26,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362516> | BaFeF6 | C2/m | Ba-F-Fe | 8 | # generated using pymatgen
data_BaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88380844
_cell_length_b 4.88380844
_cell_length_c 5.17252653
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.033657 | 1,839.485215 | 40.920361 |
[
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11.43215476
] | [
62,
62,
31,
31,
51,
51,
51,
51
] | [
1,
1,
1
] | mp-10393 | SmGaSb2 | C222_1 | Ga-Sb-Sm | 8 | # generated using pymatgen
data_SmGaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33543200
_cell_length_b 4.37271100
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.025226 | 0 | null | 0 | 3,077.110588 | 48.983696 |
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56,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148359> | BaFeF6 | R-3m | Ba-F-Fe | 8 | # generated using pymatgen
data_BaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98253247
_cell_length_b 4.98253247
_cell_length_c 4.98253247
_cell_angle_alpha 98.52209312
_cell_angle_beta 98.52209312
_cell_angle_gamma 98.52209312
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00634 | null | null | 0.033578 | 1,839.485215 | 47.735054 |
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1.095341353749... | [
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56,
26,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002389420> | BaFeF6 | Fm-3m | Ba-F-Fe | 8 | # generated using pymatgen
data_BaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29573392
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_cell_angle_gamma 60.28308143
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037401 | null | null | 0.022361 | 1,839.485215 | 35.269463 |
[
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20,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-5104 | CaZnF4 | I4_1/a | Ca-F-Zn | 12 | # generated using pymatgen
data_CaZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35204000
_cell_length_b 5.35204000
_cell_length_c 6.76691562
_cell_angle_alpha 113.29444077
_cell_angle_beta 113.29444077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004122 | 5.1236 | 67.521244 | 0.000003 | 1,644.167466 | 63.166218 |
[
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1.48817557849682... | [
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20,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148004> | CaZnF4 | Cmc2_1 | Ca-F-Zn | 12 | # generated using pymatgen
data_CaZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92580825
_cell_length_b 5.45586760
_cell_length_c 7.84026482
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.49893256
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061278 | null | null | 0.00011 | 1,644.167466 | 63.233494 |
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30,
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9,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003521469> | CaZn2F8 | I422 | Ca-F-Zn | 11 | # generated using pymatgen
data_CaZn2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37064915
_cell_length_b 5.37064915
_cell_length_c 6.58913498
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_cell_angle_beta 114.05028536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.086542 | null | null | 0.012877 | 1,662.062306 | 32.653183 |
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9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485515> | Ca2ZnF6 | P2_1/c | Ca-F-Zn | 18 | # generated using pymatgen
data_Ca2ZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57682323
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05833 | null | null | 0.000042 | 1,600.801594 | 49.617455 |
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83,
83,
83,
83,
83,
83,
83,
44,
44,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-541772 | Bi4RuBr2 | C2/m | Bi-Br-Ru | 14 | # generated using pymatgen
data_Bi4RuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87944800
_cell_length_b 8.89371078
_cell_length_c 9.11778002
_cell_angle_alpha 75.75874706
_cell_angle_beta 67.83627347
_cell_angle_gamma 67.24700620
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004467 | 0.5357 | null | 0.000001 | 6,315.433375 | 17.117203 |
[
4.421779294823334,
2.3159703626621466,
7.434184091392189,
5.091060774754715,
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5.7642665279402605,
5.481506447461946,
3.365780570310223,
4.790069410961588,
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5.163983023537847,
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1.9104213491765463,
2.05663373339096,
4.466787601663445,
... | [
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83,
83,
83,
83,
83,
83,
83,
44,
44,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003215977> | Bi4RuBr2 | I4/m | Bi-Br-Ru | 14 | # generated using pymatgen
data_Bi4RuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87007255
_cell_length_b 9.19653976
_cell_length_c 9.23346082
_cell_angle_alpha 81.18586555
_cell_angle_beta 68.15972206
_cell_angle_gamma 68.06750180
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000103 | 6,315.433375 | 17.041677 |
[
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5.29571072897052,
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1.470623272710... | [
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0,
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55,
55,
55,
55,
55,
55,
79,
79,
79,
79,
79,
8,
8
] | [
1,
1,
1
] | mp-510075 | Cs7Au5O2 | Immm | Au-Cs-O | 14 | # generated using pymatgen
data_Cs7Au5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14617306
_cell_length_b 9.78715410
_cell_length_c 10.54104284
_cell_angle_alpha 117.66106764
_cell_angle_beta 106.94989708
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0.8032 | null | null | 3,380.732999 | 14.658319 |
[
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3.... | [
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0,
6.8583895
] | [
55,
55,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-997024 | CsAuO2 | Cmcm | Au-Cs-O | 8 | # generated using pymatgen
data_CsAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34601000
_cell_length_b 6.16146000
_cell_length_c 6.85838950
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.93847007
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.5219 | 25.628461 | -0.00001 | 2,792.152951 | 33.331314 |
[
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2.733252526311062,
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62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
31,
31,
51,
51
] | [
1,
1,
1
] | alex<agm003459456> | Sm4Ga2Sb | I-42d | Ga-Sb-Sm | 14 | # generated using pymatgen
data_Sm4Ga2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98583498
_cell_length_b 7.98583498
_cell_length_c 7.98583498
_cell_angle_alpha 109.64494836
_cell_angle_beta 109.38442667
_cell_angle_gamma 109.38442667
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.096877 | null | null | 0.000142 | 2,948.365146 | 41.303078 |
[
0,
0,
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3.664931479555123,
2.8049043345022677,
... | [
4.7438837,
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0,
12.21650198
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55,
55,
55,
55,
55,
55,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002228025> | Cs3AuO2 | Pnnm | Au-Cs-O | 12 | # generated using pymatgen
data_Cs3AuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74388370
_cell_length_b 6.41008331
_cell_length_c 12.21650198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022119 | null | null | -0.000013 | 4,150.613282 | 19.925377 |
[
4.35367376234908,
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4.007452137028192,
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2.5494457785936606,
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3.2849749297591675,
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0.551147506... | [
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0,
10.072868921176006
] | [
55,
55,
55,
55,
79,
79,
8
] | [
1,
1,
1
] | alex<agm001083239> | Cs4Au2O | I4/mmm | Au-Cs-O | 7 | # generated using pymatgen
data_Cs4Au2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95112721
_cell_length_b 5.95112721
_cell_length_c 10.07286892
_cell_angle_alpha 107.18175165
_cell_angle_beta 107.18175165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.0338 | null | null | 0 | 3,814.611127 | 16.957182 |
[
7.539132453974887,
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10.959558287249646,
... | [
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11.76841212
] | [
55,
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55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
79,
79,
79,
79,
8,
8
] | [
1,
1,
1
] | alex<agm003492543> | Cs6Au2O | P2_1/c | Au-Cs-O | 18 | # generated using pymatgen
data_Cs6Au2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48476707
_cell_length_b 9.51136278
_cell_length_c 11.76841212
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.63141244
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01849 | null | null | 0.001143 | 4,295.741582 | 10.192853 |
[
4.623898518699621,
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3.331167531375513,
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5.478476769771152,
5.929196207443389,
1.0966952585499736,
9.760813142668718,
2.188271627418797,
2.314209568460688,
8.413046898733658,
... | [
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6.548667483715875,
3.268699540697311,
0,
0,
9.40595691
] | [
55,
55,
55,
55,
55,
55,
79,
8,
8
] | [
1,
1,
1
] | alex<agm003495912> | Cs6AuO2 | R3 | Au-Cs-O | 9 | # generated using pymatgen
data_Cs6AuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84158747
_cell_length_b 7.84158747
_cell_length_c 9.40595691
_cell_angle_alpha 65.36465817
_cell_angle_beta 65.36465817
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037057 | null | null | 0.002158 | 4,869.029213 | 7.809178 |
[
0.5414594540643771,
2.0648178172044456,
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10.947887167094846,
1.8102711035895906,
5.17953255578779,
6.931110177203... | [
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0,
11.95977839
] | [
55,
55,
55,
55,
55,
55,
55,
55,
79,
79,
8,
8
] | [
1,
1,
1
] | alex<agm003733660> | Cs4AuO | Cmc2_1 | Au-Cs-O | 12 | # generated using pymatgen
data_Cs4AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04455805
_cell_length_b 8.78088611
_cell_length_c 11.95977839
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.63755502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057892 | null | null | 0.000113 | 4,559.163098 | 15.03956 |
[
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5.586768867854796,
11.671921262646151,
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4.34612144825544,
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... | [
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11.06460467
] | [
55,
55,
55,
55,
55,
55,
55,
79,
79,
79,
79,
8
] | [
1,
1,
1
] | alex<agm003664728> | Cs7Au4O | C2/m | Au-Cs-O | 12 | # generated using pymatgen
data_Cs7Au4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98455149
_cell_length_b 9.87846240
_cell_length_c 11.06460467
_cell_angle_alpha 80.79257293
_cell_angle_beta 74.30974223
_cell_angle_gamma 72.36758800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071766 | null | null | 0.000892 | 3,677.707782 | 11.750012 |
[
2.741258475454119,
11.031853147401886,
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9.092367296313133,
12.964185999629194,
3.4432343128931353,
2.6467277092083314,
6.19544184719469... | [
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14.181136730197593
] | [
55,
55,
55,
55,
55,
55,
55,
55,
79,
79,
8
] | [
1,
1,
1
] | alex<agm003526661> | Cs8Au2O | C2/m | Au-Cs-O | 11 | # generated using pymatgen
data_Cs8Au2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72566304
_cell_length_b 11.03929189
_cell_length_c 14.18113673
_cell_angle_alpha 91.88973920
_cell_angle_beta 99.59123570
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.023078 | null | null | 0.000473 | 4,603.247558 | 8.848345 |
[
5.910137808986106,
6.427164527539043,
3.6861545953317436,
0.47178445763456933,
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3.022794685813254,
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3.8836645672002312,
7.752421326592056,
1.387471095712994,
1.2766957428861332,
3.5074182548940... | [
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7.030224188667095,
0.7445075752818179,
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0,
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] | [
58,
58,
58,
58,
27,
27,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-542752 | Ce4Co2Sn5 | C2/m | Ce-Co-Sn | 11 | # generated using pymatgen
data_Ce4Co2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42600452
_cell_length_b 7.37309355
_cell_length_c 8.93441277
_cell_angle_alpha 84.20460809
_cell_angle_beta 75.65889109
_cell_angle_gamma 72.53364610
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051596 | 0 | null | 0.008429 | 2,362.92475 | 71.633728 |
[
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2.8848840910892455,
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0.884977271574694,
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3.453992570425354,
2.89612588332352,
0.18744910113721755,
... | [
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4.8573507821478135,
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] | [
58,
58,
58,
27,
27,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002205611> | Ce3Co2Sn3 | C2/m | Ce-Co-Sn | 8 | # generated using pymatgen
data_Ce3Co2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70127858
_cell_length_b 4.89733199
_cell_length_c 8.40692985
_cell_angle_alpha 97.03253058
_cell_angle_beta 106.23677091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.009929 | null | null | 0.002672 | 2,449.980206 | 68.322441 |
[
2.138905405,
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1.3097018289561116e-16,
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2.1774499762196284,
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2.9215898039277266,
0.052066534986756834,
-8.776493427800314e-17,
1.43331014851153,
2.502467093594272
] | [
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2.619403657912223e-16,
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4.354899952439257,
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0,
0,
5.04884102
] | [
58,
27,
50,
50
] | [
1,
1,
1
] | alex<agm003631425> | CeCoSn2 | Cmmm | Ce-Co-Sn | 4 | # generated using pymatgen
data_CeCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27781081
_cell_length_b 5.01863756
_cell_length_c 5.04884102
_cell_angle_alpha 119.80230507
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065116 | null | null | 0.006298 | 2,230.057098 | 69.462921 |
[
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3.447407213011291,
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2.9855422236574904,
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5.490843114154495,
5.238636699964897,
4.8892252567646464e-33,
2.3723837868639677e-17,
6.34027950... | [
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7.282214020444329,
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0,
8.40877645
] | [
62,
62,
62,
62,
62,
62,
31,
51,
51
] | [
1,
1,
1
] | alex<agm002275926> | Sm6GaSb2 | P-62m | Ga-Sb-Sm | 9 | # generated using pymatgen
data_Sm6GaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33532494
_cell_length_b 8.40877645
_cell_length_c 8.40877645
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.086703 | null | null | 0.009825 | 3,091.269069 | 52.791828 |
[
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3.297810799270484,
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2.202421322951472,
0.28977036572951637,
1.2334458999999998,
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6.885391964270484,
3.7003377,
1.3238502070485274,
3.8773515307295163,
3.7003376999999995,
6.871631507526602,
5.534514465932239,
3.70033769... | [
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0,
3.021071146712853e-16,
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0,
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58,
58,
58,
58,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002206564> | CeCoSn | Pnma | Ce-Co-Sn | 12 | # generated using pymatgen
data_CeCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93378360
_cell_length_b 7.05254306
_cell_length_c 7.17516233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047125 | null | null | -0.000007 | 2,465.436843 | 84.357254 |
[
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2.1012559470518144,
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58,
58,
58,
27,
27,
27,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002144735> | CeCoSn | P-62m | Ce-Co-Sn | 9 | # generated using pymatgen
data_CeCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00814228
_cell_length_b 7.27896412
_cell_length_c 7.27896412
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031498 | null | null | 0.000027 | 2,465.436843 | 92.926079 |
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5.438103774179... | [
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58,
58,
27,
27,
27,
27,
50,
50
] | [
1,
1,
1
] | alex<agm003430138> | Ce3Co2Sn | C2/m | Ce-Co-Sn | 12 | # generated using pymatgen
data_Ce3Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41983364
_cell_length_b 7.65516010
_cell_length_c 8.15457888
_cell_angle_alpha 99.61620433
_cell_angle_beta 105.72397069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042847 | null | null | 0.00823 | 2,757.17279 | 80.434875 |
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58,
27,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002265255> | CeCoSn3 | I4mm | Ce-Co-Sn | 5 | # generated using pymatgen
data_CeCoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70145891
_cell_length_b 4.70145891
_cell_length_c 6.29400546
_cell_angle_alpha 111.93083338
_cell_angle_beta 111.93083338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.04992 | null | null | 0.00791 | 2,095.336491 | 67.983208 |
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2.28... | [
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58,
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27,
27,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002144957> | Ce3Co2Sn7 | Cmmm | Ce-Co-Sn | 12 | # generated using pymatgen
data_Ce3Co2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57073428
_cell_length_b 4.60510309
_cell_length_c 13.94549575
_cell_angle_alpha 99.50366940
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.001952 | null | null | 0.004163 | 2,155.202816 | 67.894066 |
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58,
58,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002143892> | Ce(CoSn)2 | P4/nmm | Ce-Co-Sn | 10 | # generated using pymatgen
data_Ce(CoSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43802551
_cell_length_b 4.43802551
_cell_length_c 10.01350118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.077917 | null | null | 0.003022 | 2,285.961626 | 105.158737 |
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2.4487281864676227,
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58,
27,
27,
27,
27,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002206771> | Ce(Co2Sn3)2 | I-42m | Ce-Co-Sn | 11 | # generated using pymatgen
data_Ce(Co2Sn3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70760083
_cell_length_b 6.70760083
_cell_length_c 6.70760083
_cell_angle_alpha 90.96339251
_cell_angle_beta 119.44535257
_cell_angle_gamma 119.44535257
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.017327 | null | null | 0.00192 | 2,031.464268 | 92.078316 |
[
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0.2242248148016838,
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1.4478030696110629,
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3.475521549004165,
4.31901773... | [
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58,
58,
58,
58,
58,
58,
58,
58,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003444060> | Ce4CoSn2 | P2_1/m | Ce-Co-Sn | 14 | # generated using pymatgen
data_Ce4CoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98800584
_cell_length_b 6.61870989
_cell_length_c 9.47173311
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.51219737
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060043 | null | null | 0.004849 | 2,656.84447 | 56.962666 |
[
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... | [
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52,
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16,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4906 | Te2SO7 | Pmn2_1 | O-S-Te | 20 | # generated using pymatgen
data_Te2SO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77061200
_cell_length_b 7.12248300
_cell_length_c 9.06278600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.3025 | null | 0.000009 | 3,352.552768 | 32.444496 |
[
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3.7823380498267047,
4.498290101516226... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557480 | Te2SO7 | Pmn2_1 | O-S-Te | 20 | # generated using pymatgen
data_Te2SO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27539725
_cell_length_b 6.96513074
_cell_length_c 8.75921286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009582 | 2.8813 | null | null | 3,352.552768 | 35.412697 |
[
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] | [
62,
62,
62,
62,
31,
31,
51,
51
] | [
1,
1,
1
] | alex<agm003631117> | Sm2GaSb | P2_1/m | Ga-Sb-Sm | 8 | # generated using pymatgen
data_Sm2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21965399
_cell_length_b 6.11964682
_cell_length_c 8.84281109
_cell_angle_alpha 108.23649445
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074778 | null | null | 0.000127 | 3,004.227321 | 54.646427 |
[
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52,
52,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173716> | TeSO4 | Cc | O-S-Te | 12 | # generated using pymatgen
data_TeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47734632
_cell_length_b 6.77226388
_cell_length_c 7.47982719
_cell_angle_alpha 116.10849090
_cell_angle_beta 106.27164306
_cell_angle_gamma 92.41848663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064584 | null | null | 0 | 3,081.891206 | 25.467344 |
[
0,
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1.... | [
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52,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003521692> | Te(SO4)2 | C2/m | O-S-Te | 11 | # generated using pymatgen
data_Te(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92991847
_cell_length_b 6.37989360
_cell_length_c 6.37989360
_cell_angle_alpha 65.89332604
_cell_angle_beta 80.66263576
_cell_angle_gamma 80.66263576
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0559 | null | null | -0 | 2,356.29722 | 11.333945 |
[
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4.4365422861... | [
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8,
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8,
8
] | [
1,
1,
1
] | alex<agm003687699> | Bi6SeO12 | R-3 | Bi-O-Se | 19 | # generated using pymatgen
data_Bi6SeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75678555
_cell_length_b 6.75678555
_cell_length_c 6.75678555
_cell_angle_alpha 100.17352575
_cell_angle_beta 100.17352575
_cell_angle_gamma 100.17352575
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.065555 | null | null | 0.000104 | 5,095.18327 | 46.544872 |
[
1.107053,
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3.3211589999999998,
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4.812339... | [
4.428212,
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20,
20,
20,
20,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-5473 | CaMgSi | Pnma | Ca-Mg-Si | 12 | # generated using pymatgen
data_CaMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42821200
_cell_length_b 7.47838300
_cell_length_c 8.32176300
_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 | 50.302739 | 0 | 1,085.288504 | 46.33017 |
[
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8.822671671864007e-17,
5.45450368706956,
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4.723738758038126,
4.55735133646521... | [
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] | [
20,
20,
20,
12,
12,
12,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002221201> | CaMgSi | P-62m | Ca-Mg-Si | 9 | # generated using pymatgen
data_CaMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46346359
_cell_length_b 7.28460318
_cell_length_c 7.28460318
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035891 | null | null | -0 | 1,085.288504 | 43.906673 |
[
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0,
5.3583044605886085,
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0,
0,
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] | [
20,
20,
12,
12,
14,
14
] | [
1,
1,
1
] | alex<agm002161302> | CaMgSi | P4/nmm | Ca-Mg-Si | 6 | # generated using pymatgen
data_CaMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38880934
_cell_length_b 4.38880934
_cell_length_c 7.31593367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058163 | null | null | 0.000004 | 1,085.288504 | 45.240993 |
[
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3.65573214,
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0... | [
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0,
7.31146428
] | [
20,
20,
20,
20,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002221174> | Ca2MgSi2 | P4/mbm | Ca-Mg-Si | 10 | # generated using pymatgen
data_Ca2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41809901
_cell_length_b 7.31146428
_cell_length_c 7.31146428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091522 | null | null | 0.00001 | 1,173.847677 | 46.902859 |
[
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6.97107982878075... | [
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20,
20,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003406719> | Ca2MgSi2 | C2/m | Ca-Mg-Si | 10 | # generated using pymatgen
data_Ca2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47573867
_cell_length_b 6.11104639
_cell_length_c 9.50844835
_cell_angle_alpha 82.25206904
_cell_angle_beta 76.38739773
_cell_angle_gamma 68.51850680
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073257 | null | null | 0.000188 | 1,173.847677 | 44.468327 |
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3.755... | [
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28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-510484 | Ca(Ni2Sn)2 | I4/mcm | Ca-Ni-Sn | 14 | # generated using pymatgen
data_Ca(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72195670
_cell_length_b 6.72195670
_cell_length_c 6.72195670
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_cell_angle_beta 110.23210617
_cell_angle_gamma 110.23210617
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | -0.000014 | 1,546.346508 | 108.037514 |
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4.444675685697... | [
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50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003589897> | Ca(NiSn3)4 | Im-3 | Ca-Ni-Sn | 17 | # generated using pymatgen
data_Ca(NiSn3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01486081
_cell_length_b 8.01486081
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.032157 | null | null | -0.000145 | 1,583.82628 | 46.898956 |
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0,
0,
3.84044
] | [
24,
24,
24,
78,
7
] | [
1,
1,
1
] | mp-10374 | Cr3PtN | Pm-3m | Cr-N-Pt | 5 | # generated using pymatgen
data_Cr3PtN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84044000
_cell_length_b 3.84044000
_cell_length_c 3.84044000
_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 | 266.781931 | 0.030721 | 6,633.686901 | 287.830597 |
[
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9.71133903
] | [
20,
20,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002141634> | CaNiSn2 | P2_1/m | Ca-Ni-Sn | 8 | # generated using pymatgen
data_CaNiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44839646
_cell_length_b 4.45511939
_cell_length_c 9.71133903
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.78974289
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011679 | null | null | 0.000322 | 1,570.620486 | 57.950394 |
[
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6.39493205
] | [
20,
28,
50,
50
] | [
1,
1,
1
] | alex<agm001939830> | CaNiSn2 | R-3m | Ca-Ni-Sn | 4 | # generated using pymatgen
data_CaNiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29352459
_cell_length_b 4.29352459
_cell_length_c 6.39493205
_cell_angle_alpha 70.38504574
_cell_angle_beta 70.38504574
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040035 | null | null | 0.000103 | 1,570.620486 | 56.967373 |
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1.4... | [
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] | [
20,
20,
28,
28,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002203850> | CaNiSn3 | Cmmm | Ca-Ni-Sn | 10 | # generated using pymatgen
data_CaNiSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51191644
_cell_length_b 4.53266239
_cell_length_c 12.26377845
_cell_angle_alpha 100.57193146
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.007971 | null | null | -0 | 1,578.287295 | 50.973747 |
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1.5905878091... | [
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28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003695736> | Ca(NiSn)6 | Immm | Ca-Ni-Sn | 13 | # generated using pymatgen
data_Ca(NiSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44238406
_cell_length_b 6.94004139
_cell_length_c 6.94004139
_cell_angle_alpha 77.30184414
_cell_angle_beta 66.91475302
_cell_angle_gamma 66.91475302
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.037808 | null | null | 0.000003 | 1,564.487192 | 105.374748 |
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4.... | [
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28,
28,
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28,
28,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | alex<agm003537947> | CaNi9Sn2 | R-3m | Ca-Ni-Sn | 12 | # generated using pymatgen
data_CaNi9Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95130071
_cell_length_b 4.95130071
_cell_length_c 8.34857573
_cell_angle_alpha 72.75035530
_cell_angle_beta 72.75035530
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088418 | null | null | 0.010964 | 1,529.466132 | 129.824265 |
[
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2.8317... | [
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0,
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] | [
20,
20,
28,
28,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003310199> | Ca2Ni2Sn3 | C2/m | Ca-Ni-Sn | 7 | # generated using pymatgen
data_Ca2Ni2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19939062
_cell_length_b 5.85569289
_cell_length_c 7.22558497
_cell_angle_alpha 68.23883809
_cell_angle_beta 73.10661402
_cell_angle_gamma 68.98739469
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.063324 | null | null | 0.00009 | 1,564.321383 | 64.103645 |
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2.426828402904241,
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0.83481546... | [
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] | [
20,
20,
20,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | alex<agm002203276> | Ca3(Ni2Sn)2 | C2/m | Ca-Ni-Sn | 9 | # generated using pymatgen
data_Ca3(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31241322
_cell_length_b 5.61452723
_cell_length_c 8.41347758
_cell_angle_alpha 98.76752119
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.58419470
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.029117 | null | null | -0.000025 | 1,540.075783 | 58.78793 |
[
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2.5137335411720367,
0.389708... | [
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] | [
20,
20,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | alex<agm002203804> | CaNi2Sn | P6_3/mmc | Ca-Ni-Sn | 8 | # generated using pymatgen
data_CaNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35391421
_cell_length_b 4.35391421
_cell_length_c 9.54356558
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031708 | null | null | -0 | 1,542.983647 | 88.211418 |
[
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] | [
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0,
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] | [
20,
28,
28,
50
] | [
1,
1,
1
] | alex<agm002260335> | CaNi2Sn | R-3m | Ca-Ni-Sn | 4 | # generated using pymatgen
data_CaNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37053660
_cell_length_b 4.37053660
_cell_length_c 5.52871739
_cell_angle_alpha 66.71795083
_cell_angle_beta 66.71795083
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028015 | null | null | -0.00001 | 1,542.983647 | 74.31218 |
[
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1.30032912,
0.7324094283705121,
1.9993761599999997,
2.60065824,
2.81670870196385... | [
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0,
0,
7.07393791
] | [
20,
20,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | alex<agm002203805> | CaNi2Sn | Pmma | Ca-Ni-Sn | 8 | # generated using pymatgen
data_CaNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99875232
_cell_length_b 5.20131648
_cell_length_c 7.07393791
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023629 | null | null | 0.000972 | 1,542.983647 | 76.003654 |
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25.65689... | [
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0,
36.401228
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74,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-1028487 | W2SeS3 | P3m1 | S-Se-W | 12 | # generated using pymatgen
data_W2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22127836
_cell_length_b 3.22127836
_cell_length_c 36.40122800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090048 | 0.908 | null | 0.000005 | 3,366.111249 | 22.133068 |
[
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2.3207975830608305,
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28,
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28,
28,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002260343> | Ca(Ni2Sn3)2 | I-42m | Ca-Ni-Sn | 11 | # generated using pymatgen
data_Ca(Ni2Sn3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77163998
_cell_length_b 6.77951922
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_cell_angle_alpha 90.45559915
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_chemical_formula_struct... | 0.046336 | null | null | 0.000007 | 1,572.155975 | 78.749336 |
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20,
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20,
28,
28,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002260748> | Ca3Ni2Sn3 | C2/m | Ca-Ni-Sn | 8 | # generated using pymatgen
data_Ca3Ni2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36482000
_cell_length_b 5.28963815
_cell_length_c 8.70792440
_cell_angle_alpha 99.72002189
_cell_angle_beta 104.51440742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.028671 | null | null | -0.000013 | 1,559.979709 | 49.233742 |
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3.8469461... | [
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28,
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28,
28,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003330649> | Ca3Ni2Sn3 | Cmcm | Ca-Ni-Sn | 16 | # generated using pymatgen
data_Ca3Ni2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52520253
_cell_length_b 5.88878461
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.005972 | null | null | -0.000002 | 1,559.979709 | 51.427757 |
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28,
28,
28,
28,
50
] | [
1,
1,
1
] | alex<agm002203814> | CaNi4Sn | F-43m | Ca-Ni-Sn | 6 | # generated using pymatgen
data_CaNi4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99789128
_cell_length_b 4.99789128
_cell_length_c 4.99789128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04532 | null | null | -0.000273 | 1,530.163004 | 114.309624 |
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20,
20,
20,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003391017> | Ca2NiSn2 | C2/m | Ca-Ni-Sn | 10 | # generated using pymatgen
data_Ca2NiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57624411
_cell_length_b 6.03921119
_cell_length_c 10.08735207
_cell_angle_alpha 82.84400949
_cell_angle_beta 76.88944132
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000018 | 1,563.098408 | 47.354813 |
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20,
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28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003365600> | Ca2Ni5Sn4 | Fmmm | Ca-Ni-Sn | 11 | # generated using pymatgen
data_Ca2Ni5Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65987334
_cell_length_b 5.72598584
_cell_length_c 8.24891340
_cell_angle_alpha 80.23814808
_cell_angle_beta 69.93610764
_cell_angle_gamma 60.38121079
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.099032 | null | null | 0.000027 | 1,555.964727 | 82.980164 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-505604 | GdNiO3 | Pnma | Gd-Ni-O | 20 | # generated using pymatgen
data_GdNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30707033
_cell_length_b 5.56812294
_cell_length_c 7.58878874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02398 | 0 | null | 0.142697 | 2,271.38958 | 165.738098 |
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1.473816993... | [
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27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | mp-504617 | Ti3Co5B2 | P4/mbm | B-Co-Ti | 20 | # generated using pymatgen
data_Ti3Co5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05790700
_cell_length_b 8.43748100
_cell_length_c 8.43748100
_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 | -0.000025 | 2,323.612416 | 226.146637 |
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... | [
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] | [
22,
22,
22,
22,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | alex<agm002959315> | Ti2CoB2 | P4/mbm | B-Co-Ti | 10 | # generated using pymatgen
data_Ti2CoB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30052956
_cell_length_b 5.58902693
_cell_length_c 5.58902693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029346 | null | null | 0.000206 | 2,016.78853 | 227.139771 |
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] | [
22,
27,
27,
5,
5
] | [
1,
1,
1
] | alex<agm002199809> | Ti(CoB)2 | I4/mmm | B-Co-Ti | 5 | # generated using pymatgen
data_Ti(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38461990
_cell_length_b 3.38461990
_cell_length_c 4.76963772
_cell_angle_alpha 110.78173324
_cell_angle_beta 110.78173324
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.040051 | null | null | -0.000001 | 2,338.179078 | 246.35318 |
[
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12.... | [
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74,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-1028558 | W2SeS3 | P3m1 | S-Se-W | 12 | # generated using pymatgen
data_W2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22243066
_cell_length_b 3.22243066
_cell_length_c 38.47052300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088832 | 0.8769 | null | -0.000006 | 3,366.111249 | 16.685856 |
[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4789 | PrRhO3 | Pnma | O-Pr-Rh | 20 | # generated using pymatgen
data_PrRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44467800
_cell_length_b 5.91698200
_cell_length_c 7.89216200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.6013 | 177.397103 | -0.000005 | 4,400.297709 | 171.918076 |
[
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3.6088342875459105,
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] | [
59,
59,
45,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002297887> | PrRhO3 | Cmcm | O-Pr-Rh | 10 | # generated using pymatgen
data_PrRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33304364
_cell_length_b 5.16625583
_cell_length_c 7.62365835
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.81891901
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050653 | null | null | -0 | 4,400.297709 | 170.976379 |
[
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3.76646951112246,
1.54368... | [
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59,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003738579> | PrRhO4 | C2/c | O-Pr-Rh | 12 | # generated using pymatgen
data_PrRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76963192
_cell_length_b 5.76963192
_cell_length_c 6.13036246
_cell_angle_alpha 105.27904385
_cell_angle_beta 105.27904385
_cell_angle_gamma 102.43658187
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.024313 | null | null | 0.022066 | 4,197.567872 | 88.476028 |
[
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2.647048585563805,
3.756062145573426,... | [
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8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003670650> | Pr(RhO2)4 | R-3m | O-Pr-Rh | 13 | # generated using pymatgen
data_Pr(RhO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26037933
_cell_length_b 6.26037933
_cell_length_c 6.45268804
_cell_angle_alpha 60.98107013
_cell_angle_beta 60.98107013
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.055385 | null | null | 0.005469 | 5,574.796152 | 79.715088 |
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3.708875794608387,
5.719094709791339,
2.753443682316227,
3.90887048175... | [
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003571002> | Pr3RhO6 | R-3 | O-Pr-Rh | 20 | # generated using pymatgen
data_Pr3RhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79928275
_cell_length_b 6.79928275
_cell_length_c 6.79928275
_cell_angle_alpha 96.68133303
_cell_angle_beta 96.68133303
_cell_angle_gamma 96.68133303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045812 | null | null | -0 | 3,509.646284 | 127.545586 |
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45,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003664755> | Pr4RhO7 | C2/m | O-Pr-Rh | 12 | # generated using pymatgen
data_Pr4RhO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95971814
_cell_length_b 7.02061031
_cell_length_c 7.19232978
_cell_angle_alpha 83.91990459
_cell_angle_beta 74.02167579
_cell_angle_gamma 73.61999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061089 | null | null | 0.002817 | 3,373.65336 | 129.825607 |
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2.71293367093... | [
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003701212> | PrRh7O12 | Im-3 | O-Pr-Rh | 20 | # generated using pymatgen
data_PrRh7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64530320
_cell_length_b 6.64530320
_cell_length_c 6.64530320
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.087412 | null | null | 0.017785 | 5,977.293296 | 212.466187 |
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0,
4.63181387
] | [
71,
49,
29,
29
] | [
1,
1,
1
] | mp-4972 | LuInCu2 | Fm-3m | Cu-In-Lu | 4 | # generated using pymatgen
data_LuInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63181387
_cell_length_b 4.63181387
_cell_length_c 4.63181387
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.025273 | 0 | null | -0.000001 | 2,309.246372 | 92.821915 |
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2.5981159965603657,
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71,
71,
49,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002207723> | LuInCu2 | P6_3/mmc | Cu-In-Lu | 8 | # generated using pymatgen
data_LuInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50006891
_cell_length_b 4.50006891
_cell_length_c 8.25314098
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039843 | null | null | 0.000149 | 2,309.246372 | 94.318497 |
[
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2.502786602626902,
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6.29049900653786... | [
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0,
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71,
71,
49,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002207724> | LuInCu2 | Pmma | Cu-In-Lu | 8 | # generated using pymatgen
data_LuInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16149945
_cell_length_b 5.01606349
_cell_length_c 7.01040820
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058407 | null | null | -0.000015 | 2,309.246372 | 88.619576 |
[
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] | [
72,
72,
72,
72,
81,
81
] | [
1,
1,
1
] | alex<agm003295983> | Hf2Tl | Cmmm | Hf-Tl | 6 | # generated using pymatgen
data_Hf2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08169099
_cell_length_b 4.54364730
_cell_length_c 7.57448809
_cell_angle_alpha 107.45345779
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084388 | null | null | 0.002168 | 4,019.926935 | 92.992142 |
[
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4.728342399099954e-16,
1.8609519685650577,
21.352121542510314,
1.6116316800000006,
0.9304759842825289,
23... | [
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28.52023517
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74,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003209370> | W2SeS3 | P3m1 | S-Se-W | 12 | # generated using pymatgen
data_W2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22326336
_cell_length_b 3.22326336
_cell_length_c 28.52023517
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08872 | null | null | 0 | 3,366.111249 | 20.090551 |
[
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] | [
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0,
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] | [
71,
71,
49,
29
] | [
1,
1,
1
] | alex<agm001130418> | Lu2InCu | P4/mmm | Cu-In-Lu | 4 | # generated using pymatgen
data_Lu2InCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42335143
_cell_length_b 3.42335143
_cell_length_c 7.59040237
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0138 | null | null | 0 | 2,668.475747 | 73.159515 |
[
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1.1413618493291464e-16,
1.8639853549999998,
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3.012658576360492e-16,
0,
0,
4.92004483
] | [
71,
71,
49,
29
] | [
1,
1,
1
] | alex<agm001203547> | Lu2InCu | P4/mmm | Cu-In-Lu | 4 | # generated using pymatgen
data_Lu2InCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72797071
_cell_length_b 4.92004483
_cell_length_c 4.92004483
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090171 | null | null | -0.000001 | 2,668.475747 | 68.704636 |
[
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0,
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2.9080551898300477,
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5.036899339999999
] | [
71,
71,
49,
29
] | [
1,
1,
1
] | alex<agm002208608> | Lu2InCu | Fm-3m | Cu-In-Lu | 4 | # generated using pymatgen
data_Lu2InCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03689934
_cell_length_b 5.03689934
_cell_length_c 5.03689934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06022 | null | null | 0.000014 | 2,668.475747 | 67.640846 |
[
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3.5950586988834724e-16,
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0,
4.57115398
] | [
71,
49,
29
] | [
1,
1,
1
] | alex<agm001265368> | LuInCu | P-6m2 | Cu-In-Lu | 3 | # generated using pymatgen
data_LuInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47194775
_cell_length_b 4.57115398
_cell_length_c 4.57115398
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080183 | null | null | -0.000003 | 2,454.788003 | 76.681473 |
[
1.9340223699999997,
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... | [
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] | [
71,
71,
71,
49,
49,
49,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002208607> | LuInCu | P-62m | Cu-In-Lu | 9 | # generated using pymatgen
data_LuInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86804474
_cell_length_b 7.38145771
_cell_length_c 7.38145771
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 2,454.788003 | 87.433105 |
[
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] | [
71,
71,
49,
49,
29,
29
] | [
1,
1,
1
] | alex<agm002208606> | LuInCu | P6_3/mmc | Cu-In-Lu | 6 | # generated using pymatgen
data_LuInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55537350
_cell_length_b 4.55537350
_cell_length_c 6.80664090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079511 | null | null | 0.000026 | 2,454.788003 | 77.211746 |
[
1.8220935999999999,
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4.917045349564661,
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1.572393670285238,
0.907821... | [
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6.489439019849898,
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7.493358729999999
] | [
71,
71,
71,
49,
49,
49,
29,
29
] | [
1,
1,
1
] | alex<agm002266727> | Lu3In3Cu2 | P-62m | Cu-In-Lu | 8 | # generated using pymatgen
data_Lu3In3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64418720
_cell_length_b 7.49335873
_cell_length_c 7.49335873
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.016686 | null | null | -0.000027 | 2,515.677301 | 74.234383 |
[
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3.4798171591123817,
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... | [
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] | [
71,
71,
71,
71,
49,
49,
49,
49,
49,
29,
29
] | [
1,
1,
1
] | alex<agm002266737> | Lu4In5Cu2 | P2/m | Cu-In-Lu | 11 | # generated using pymatgen
data_Lu4In5Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54568275
_cell_length_b 7.65899132
_cell_length_c 9.45485502
_cell_angle_alpha 94.25669594
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.020439 | null | null | 0.000007 | 2,504.12819 | 64.198135 |
[
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4.0098068615922475,
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5.670723313538653,
4.0098068615922475,
5.73834772308736,... | [
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0,
0,
7.780164269999999
] | [
38,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003671533> | Sr(ZrS2)4 | F-43m | S-Sr-Zr | 13 | # generated using pymatgen
data_Sr(ZrS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78016427
_cell_length_b 7.78016427
_cell_length_c 7.78016427
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.093339 | null | null | 0.000035 | 2,070.571311 | 30.075573 |
[
1.8983320647059858,
1.4640857875144966,
9.7609480575,
-9.550511824220512e-10,
4.755818215398561,
3.2536493525000005,
-1.9287588882327266e-8,
1.5151482760235315,
5.687289788031768,
1.8983320830385235,
4.704755726889526,
12.194588493031768,
-1.9287588882327266e-8,
1.5151482760235315,
0.820... | [
3.79666413,
0,
2.324786287121035e-16,
-1.898332066249065,
6.219904002913058,
3.982026703152566e-16,
0,
0,
13.01459741
] | [
38,
38,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003453835> | Sr(ZrS2)2 | Cmcm | S-Sr-Zr | 14 | # generated using pymatgen
data_Sr(ZrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79666413
_cell_length_b 6.50314312
_cell_length_c 13.01459741
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.97233552
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.06376 | null | null | 0 | 2,172.79428 | 60.303905 |
[
0,
0,
30.439874265324253,
0,
0,
16.434560834155715,
-4.584617461593035e-16,
1.8609513046122477,
23.387301191402642,
-4.584617461593035e-16,
1.8609513046122477,
9.14256426092591,
0,
0,
7.419869808294583,
0,
0,
10.86549211690375,
0,
0,
21.82515389844139,
-4.584617461593035e-1... | [
3.2232622100000006,
0,
9.130758714036896e-16,
-1.6116311050000012,
2.7914269569183716,
1.973678874144562e-16,
0,
0,
31.79882105
] | [
74,
74,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003278246> | W2SeS3 | P3m1 | S-Se-W | 12 | # generated using pymatgen
data_W2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22326221
_cell_length_b 3.22326221
_cell_length_c 31.79882105
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088647 | null | null | 0.000012 | 3,366.111249 | 20.131914 |
[
6.201610640086549,
4.018477551273542,
6.60416511627878,
0.9637403535219297,
0.6244779301124033,
4.782002858887345,
4.771377490437263,
3.0917247867896536,
2.9131257576865597,
2.3939735031712166,
1.5512306945962917,
8.473042217479566,
3.4103600061646184,
0.25331482239071673,
7.369706227103... | [
5.086930879503618,
0,
2.175156742583062,
2.0784201141048597,
4.642955481385945,
2.175156742583062,
0,
0,
7.03585449
] | [
37,
37,
76,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-998602 | RbOsO3 | R-3 | O-Os-Rb | 10 | # generated using pymatgen
data_RbOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53246533
_cell_length_b 5.53246533
_cell_length_c 7.03585449
_cell_angle_alpha 66.84858997
_cell_angle_beta 66.84858997
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064299 | 0 | null | null | 7,006.261739 | 97.983673 |
[
1.9839786614865356,
1.2544516088063167,
3.0298263148942945,
0,
0,
0,
0.39762204427383074,
3.7633548264189507,
-0.6072271624962857,
3.967957322973071,
2.508903217612634,
-2.114113328843814e-10,
-0.9581035570435477,
1.5152892300447707,
3.863000353938494,
-0.014905845217600053,
3.502517... | [
5.554313940185776,
0,
-2.4225991528208315,
-3.1727132344254096,
5.017806435225268,
-1.2144543247811599,
0,
0,
6.05965263
] | [
37,
37,
37,
76,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002364143> | Rb3OsO4 | I4/mmm | O-Os-Rb | 8 | # generated using pymatgen
data_Rb3OsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05965263
_cell_length_b 6.05965263
_cell_length_c 6.05965263
_cell_angle_alpha 101.56131542
_cell_angle_beta 113.56516065
_cell_angle_gamma 113.56516065
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.005921 | 6,465.553795 | 25.248577 |
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