ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-11775 | mp-11775 | RbUO3 | # generated using pymatgen
data_RbUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36117700
_cell_length_b 4.36117700
_cell_length_c 4.36117700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36117700
_cell_length_b 4.36117700
_cell_length_c 4.36117700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.1805885,
2.1805885,
2.1805885000000003
],
[
0,
0,
0
],
[
-1.335225363391264e-16,
2.1805885,
1.335225363391264e-16
],
[
0,
0,
2.1805885
],
[
2.1805885,
0,
1.335225363391264e-16
]
] | [
[
4.361177,
0,
2.670450726782528e-16
],
[
-2.670450726782528e-16,
4.361177,
2.670450726782528e-16
],
[
0,
0,
4.361177
]
] | [
37,
92,
8,
8,
8
] | [
1,
1,
1
] | -3.304561 | 0.5077 | 0 | 221 | 221 | [
"Rb",
"U",
"O"
] |
mp-1187527 | mp-1187527 | TlAgPd2 | # generated using pymatgen
data_TlAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66362802
_cell_length_b 4.66362802
_cell_length_c 4.66362802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59536600
_cell_length_b 6.59536600
_cell_length_c 6.59536600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3462626761860683,
0.9519628910985187,
2.3318140100000004
],
[
4.038820339120923,
2.8558772497865554,
6.99544203
],
[
0,
0,
0
],
[
2.6925361225597104,
1.903921974360703,
4.66362802
]
] | [
[
4.038820339120922,
0,
2.3318140100000004
],
[
1.3462734463736408,
3.8078363330487406,
2.3318140100000004
],
[
0,
0,
4.66362802
]
] | [
81,
47,
46,
46
] | [
1,
1,
1
] | -0.156303 | 0 | 0.007283 | 225 | 225 | [
"Ag",
"Pd",
"Tl"
] |
mp-977129 | mp-977129 | HgPd3 | # generated using pymatgen
data_HgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74618819
_cell_length_b 5.74618819
_cell_length_c 4.69579000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000216
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74618819
_cell_length_b 5.74618819
_cell_length_c 4.69579000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1739475000000013,
3.317563226102016,
1.2506918793682546e-7
],
[
3.5218425000000004,
1.6587816130510087,
2.8730941575345943
],
[
3.5218425000000018,
4.156954826972604,
-1.4538630288970582
],
[
3.5218425000000004,
1.6387850007056781,
0.000002934874834680... | [
[
4.69579,
0,
2.8753420964840745e-16
],
[
1.905227808624793e-15,
4.976344839153024,
-2.8730939073962176
],
[
0,
0,
5.74618819
]
] | [
80,
80,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.11326 | 0 | 0.023854 | 194 | 194 | [
"Hg",
"Pd"
] |
mp-1211182 | mp-1211182 | LiCr4InS8 | # generated using pymatgen
data_LiCr4InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23152448
_cell_length_b 7.23152448
_cell_length_c 7.23152448
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCr4InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22692000
_cell_length_b 10.22692000
_cell_length_c 10.22692000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.009620113796194,
3.7178782545742783,
7.231524479999999
],
[
4.175118430056762,
0.655401166422483,
7.23152448
],
[
5.257867588187046,
3.7178782545742797,
9.106901033734081
],
[
5.257867588187046,
3.7178782545742797,
5.356147... | [
[
6.262683907769053,
0,
3.615762240000001
],
[
2.0875613025896826,
5.904515012815152,
3.6157622400000005
],
[
0,
0,
7.231524479999999
]
] | [
3,
24,
24,
24,
24,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.073885 | 0.3692 | 0 | 216 | 216 | [
"Cr",
"In",
"Li",
"S"
] |
mp-1212147 | mp-1212147 | HfTlCdF7 | # generated using pymatgen
data_HfTlCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61703134
_cell_length_b 6.61703134
_cell_length_c 8.61429100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.20075197
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HfTlCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89500000
_cell_length_b 11.29599000
_cell_length_c 8.61429100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.06018206897146778,
4.0757283294862265,
2.1535727500000004
],
[
3.6525048597367933,
1.8095279900574572,
6.46071825
],
[
0,
0,
0
],
[
0,
0,
4.3071455
],
[
3.636075334965537,
1.8195564668259592,
2.1535727500000004
],
[
-0.04375254... | [
[
6.61703134,
0,
4.0517631251943604e-16
],
[
-3.024708549234674,
5.885256319543683,
4.0517631251943604e-16
],
[
0,
0,
8.614291
]
] | [
72,
72,
81,
81,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.282193 | 4.9416 | 0 | 63 | 63 | [
"Cd",
"F",
"Hf",
"Tl"
] |
mp-1112111 | mp-1112111 | Cs2AlTlI6 | # generated using pymatgen
data_Cs2AlTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71881470
_cell_length_b 8.71881470
_cell_length_c 8.71881470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2AlTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33026600
_cell_length_b 12.33026600
_cell_length_c 12.33026600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5169050070297323,
1.7797205980730986,
4.359407349999999
],
[
7.550715021089198,
5.339161794219298,
13.078222049999997
],
[
0,
0,
0
],
[
5.0338100140594655,
3.559441196146199,
8.7188147
],
[
3.6565293913527124,
5.507210131971752,
6.33329... | [
[
7.550715021089199,
0,
4.359407349999999
],
[
2.516905007029732,
7.118882392292398,
4.359407349999999
],
[
0,
0,
8.7188147
]
] | [
55,
55,
13,
81,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.218292 | 1.8482 | 0.059483 | 225 | 225 | [
"Al",
"Cs",
"I",
"Tl"
] |
mp-17401 | mp-17401 | Rb3Sn4Au | # generated using pymatgen
data_Rb3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73913600
_cell_length_b 7.15903600
_cell_length_c 13.50312500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73913600
_cell_length_b 7.15903600
_cell_length_c 13.50312500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.696126313152,
0,
2.2632246293229523e-16
],
[
3.0430096868480003,
3.579518,
6.7515625
],
[
5.547313059264001,
3.579518,
10.071008712500001
],
[
5.547313059264001,
3.579518,
3.432116287500001
],
[
1.1918229407360001,
0,
10.1836787875
],... | [
[
6.739136,
0,
4.126530665709349e-16
],
[
-4.3836452611903357e-16,
7.159036,
4.3836452611903357e-16
],
[
0,
0,
13.503125
]
] | [
37,
37,
37,
37,
37,
37,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.33685 | 1.1854 | 0 | 59 | 59 | [
"Au",
"Rb",
"Sn"
] |
mp-1220560 | mp-1220560 | Nd2(InSn)3 | # generated using pymatgen
data_Nd2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74043300
_cell_length_b 4.76608100
_cell_length_c 9.50085600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74043300
_cell_length_b 4.76608100
_cell_length_c 9.50085600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
2.34381367092
],
[
0,
0,
7.15704232908
],
[
2.3702165,
2.3830405,
2.3873370922560007
],
[
2.3702165,
2.3830405,
7.113518907744
],
[
-1.4591914602817541e-16,
2.3830405,
4.750428
],
[
-1.4591914602817541e-16,
2.3830405,
... | [
[
4.740433,
0,
2.9026780500112426e-16
],
[
-2.9183829205635083e-16,
4.766081,
2.9183829205635083e-16
],
[
0,
0,
9.500856
]
] | [
60,
60,
49,
49,
49,
50,
50,
50
] | [
1,
1,
1
] | -0.485083 | 0 | 0 | 47 | 47 | [
"In",
"Nd",
"Sn"
] |
mp-1590 | mp-1590 | Be12Cr | # generated using pymatgen
data_Be12Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48865761
_cell_length_b 5.48865761
_cell_length_c 5.48865761
_cell_angle_alpha 98.10807518
_cell_angle_beta 98.10807518
_cell_angle_gamma 135.88289213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be12Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19395000
_cell_length_b 7.19395000
_cell_length_c 4.12257400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.224444974171096,
4.012102010322601,
6.040791672038286
],
[
3.820803798568021,
7.448746814535721e-17,
4.292577718854498
],
[
2.8656028488695653,
2.5434454126100214,
1.161186685367999
],
[
0.9552009495855548,
2.5434454126100214,
5.87571983844075
],
[... | [
[
3.820803798568021,
0,
1.5482489138544986
],
[
1.9104018991711091,
5.086890825220043,
0.7741244568814998
],
[
0,
0,
5.48865761
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
24
] | [
1,
1,
1
] | -0.050615 | 0 | 0.000258 | 139 | 139 | [
"Be",
"Cr"
] |
mp-1228909 | mp-1228909 | Al3SiPd4 | # generated using pymatgen
data_Al3SiPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88875173
_cell_length_b 4.88875173
_cell_length_c 4.88875161
_cell_angle_alpha 90.59436367
_cell_angle_beta 90.59436367
_cell_angle_gamma 90.59436316
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3SiPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94950597
_cell_length_b 6.94950597
_cell_length_c 8.37926837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.0855008991279425,
3.2149090493024164,
1.6345080265507415
],
[
1.6673236797858766,
4.11897558396625,
3.1547814021565497
],
[
3.1971559582244753,
1.7104077726983482,
4.06832551394884
],
[
0.7560374960691367,
0.7640043635794057,
0.7482350374508792
],
... | [
[
4.888488689065428,
0,
-0.05071306002773979
],
[
-0.05124184131510782,
4.888220119513774,
-0.05071306002773978
],
[
0,
0,
4.88875161
]
] | [
13,
13,
13,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.821388 | 0 | 0 | 146 | 146 | [
"Al",
"Pd",
"Si"
] |
mp-570460 | mp-570460 | LaCo5 | # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03909562
_cell_length_b 5.03909631
_cell_length_c 7.90058600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.58073442
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07099591
_cell_length_b 8.70947490
_cell_length_c 7.90058600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
3.950293
],
[
0,
0,
0
],
[
-0.025610876649426798,
2.7571883988050394,
7.900586
],
[
0.03200125826136446,
4.382304770783198,
1.8935492477920004
],
[
2.4104624636435994,
1.33881163669335,
3.9502930000000003
],
[
0.141086949617... | [
[
5.03909631,
0,
3.0855565833183693e-16
],
[
-2.4875468967386354,
4.382304770783198,
3.0855561608152236e-16
],
[
0,
0,
7.900586
]
] | [
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.020401 | 0 | 0.030441 | 66 | 66 | [
"La",
"Co"
] |
mp-989620 | mp-989620 | LaTaN3 | # generated using pymatgen
data_LaTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76324700
_cell_length_b 7.11636800
_cell_length_c 8.33283623
_cell_angle_alpha 54.33877234
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11636800
_cell_length_b 5.76324700
_cell_length_c 8.33283623
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.66122766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.40894099409,
2.5889694839085275,
3.5806121972133647
],
[
4.35430600591,
4.161717545202758,
1.3045064575369216
],
[
1.4726825059099993,
5.96431299846417,
-1.1138170523403745
],
[
4.29056449409,
0.7863740306471149,
5.998935707090661
],
[
4.181667... | [
[
5.763247,
0,
3.528970995622793e-16
],
[
-4.133603631123345e-16,
6.750687029111285,
-2.251869922178596
],
[
0,
0,
7.136988576928883
]
] | [
57,
57,
57,
57,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.373937 | 0.5216 | 0.037733 | 14 | 14 | [
"La",
"N",
"Ta"
] |
mp-1028952 | mp-1028952 | MoW3(Se3S)2 | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28669803
_cell_length_b 3.28669803
_cell_length_c 37.38919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28669803
_cell_length_b 3.28669803
_cell_length_c 37.38919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
33.878016711109
],
[
0,
0,
19.828838240863995
],
[
1.6433489988545127,
0.9487879992899566,
26.852436662212998
],
[
1.6433489988545127,
0.9487879992899566,
12.804529424734001
],
[
0,
0,
25.156911265960996
],
[
0,
0,
1... | [
[
3.2866979977090254,
0,
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],
[
-1.6433489988545138,
2.84636399786987,
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],
[
0,
0,
37.389199
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] | [
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.960384 | 0.6577 | 0.073256 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-14398 | mp-14398 | CaSn(BO3)2 | # generated using pymatgen
data_CaSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14354486
_cell_length_b 6.14354486
_cell_length_c 6.14354583
_cell_angle_alpha 47.20608608
_cell_angle_beta 47.20608608
_cell_angle_gamma 47.20608126
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91972243
_cell_length_b 4.91972243
_cell_length_c 16.34250030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.1659272950182493,
2.061399013225376,
5.041619453844665
],
[
4.816584799949454,
3.1361753535388495,
7.407506494054984
],
[
1.5152697900870444,
0.9866226729119032,
2.675732413634346
],
[
4.187315891071934,
2.0251596185728737,
... | [
[
4.508145702374966,
0,
1.9698465388446649
],
[
1.8237088876615324,
4.122798026450752,
1.9698465388446649
],
[
0,
0,
6.14354583
]
] | [
20,
50,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.837427 | 3.7378 | 0 | 148 | 148 | [
"Ca",
"Sn",
"B",
"O"
] |
mp-1101781 | mp-1101781 | BaErCuSe3 | # generated using pymatgen
data_BaErCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33970433
_cell_length_b 7.33970433
_cell_length_c 10.57862400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.12245649
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaErCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15413400
_cell_length_b 14.07935401
_cell_length_c 10.57862400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0770670012179284,
3.4835982449108487,
7.933968000000001
],
[
1.436566230658674e-16,
3.556078759346684,
2.6446560000000003
],
[
0,
0,
5.289312
],
[
0,
0,
0
],
[
1.0350706190641374e-16,
6.57075003964993,
7.933968000000001
],
[
2.0... | [
[
4.154134002435858,
0,
1.176770388842122e-15
],
[
-2.077067001217929,
7.039677004257532,
4.494272707211235e-16
],
[
0,
0,
10.578624
]
] | [
56,
56,
68,
68,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.807194 | 0.9489 | 0 | 63 | 63 | [
"Ba",
"Cu",
"Er",
"Se"
] |
mp-1112081 | mp-1112081 | K2TlAgCl6 | # generated using pymatgen
data_K2TlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50858165
_cell_length_b 7.50858165
_cell_length_c 7.50858165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2TlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61873800
_cell_length_b 10.61873800
_cell_length_c 10.61873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.167540818429892,
1.5326828112104165,
3.7542908250000013
],
[
6.502622455289676,
4.598048433631248,
11.262872475
],
[
0,
0,
0
],
[
4.335081636859784,
3.0653656224208325,
7.50858165
],
[
3.2466943657015834,
4.604577662407005,
5.6234395980... | [
[
6.502622455289676,
0,
3.754290825000001
],
[
2.167540818429892,
6.130731244841663,
3.7542908250000004
],
[
0,
0,
7.508581649999999
]
] | [
19,
19,
81,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.513893 | 0 | 0.013921 | 225 | 225 | [
"Ag",
"Cl",
"K",
"Tl"
] |
mp-1226118 | mp-1226118 | Cs4BiSbCl12 | # generated using pymatgen
data_Cs4BiSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76597500
_cell_length_b 7.76597500
_cell_length_c 10.72351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs4BiSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76597500
_cell_length_b 7.76597500
_cell_length_c 10.72351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.8829875,
0,
8.356934089062001
],
[
-2.3776441065020917e-16,
3.8829875,
2.3665839109380005
],
[
3.8829875,
0,
2.3665839109380005
],
[
-2.3776441065020917e-16,
3.8829875,
8.356934089062001
],
[
0,
0,
0
],
[
3.8829874999999996,
... | [
[
7.765975,
0,
4.755288213004183e-16
],
[
-4.755288213004183e-16,
7.765975,
4.755288213004183e-16
],
[
0,
0,
10.723518
]
] | [
55,
55,
55,
55,
83,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.808922 | 0.5579 | 0.001215 | 123 | 123 | [
"Bi",
"Cl",
"Cs",
"Sb"
] |
mp-546546 | mp-546546 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32912045
_cell_length_b 5.32912045
_cell_length_c 5.32912012
_cell_angle_alpha 97.59452303
_cell_angle_beta 97.59452303
_cell_angle_gamma 97.59452631
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01908378
_cell_length_b 8.01908378
_cell_length_c 7.91698189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.927286132458713,
3.735428596179641,
1.9602547711086848
],
[
2.412318788277268,
1.485332689615006,
3.2604277795977183
],
[
3.3772903529452214,
2.6103806428973235,
0.6600817626196508
],
[
3.403221305238609,
1.611779527956952,
1.9602547711086848
],
[
... | [
[
5.282374355405713,
0,
-0.7043052888913152
],
[
-0.8044441729515779,
5.220761285794647,
-0.7043052888913152
],
[
0,
0,
5.32912012
]
] | [
14,
14,
14,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.237113 | 5.5604 | 0.030066 | 155 | 155 | [
"Si",
"O"
] |
mp-29987 | mp-29987 | La3(AlI)2 | # generated using pymatgen
data_La3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19195022
_cell_length_b 10.19195022
_cell_length_c 12.47796396
_cell_angle_alpha 59.23913734
_cell_angle_beta 59.23913734
_cell_angle_gamma 24.65666486
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.91384999
_cell_length_b 4.35223800
_cell_length_c 12.47796396
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.56923665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.018107656855375,
8.970937374489496,
8.381593442886965
],
[
0.8059796088978368,
0.5064828121966964,
7.242432431768062
],
[
4.293236924416883,
6.5257061018033395,
12.102086517871893
],
[
1.5308503413363286,
2.951714084882856,
3.521939356783136
],
[
... | [
[
4.271913387577341,
0,
0.8323049992989251
],
[
1.5521738781758698,
9.477420186686192,
3.412493537555731
],
[
0,
0,
11.379227337800371
]
] | [
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.97801 | 0 | 0.01015 | 12 | 12 | [
"Al",
"I",
"La"
] |
mp-31330 | mp-31330 | NdInRh | # generated using pymatgen
data_NdInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63531050
_cell_length_b 7.63531050
_cell_length_c 4.08413800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000431
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63531050
_cell_length_b 7.63531050
_cell_length_c 4.08413800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0420690000000006,
2.739942373005234,
1.581906741430082
],
[
2.0420690000000015,
3.8724301985986953,
-2.2357484233800022
],
[
2.0420689999999997,
1.3123390740277625e-16,
4.471497429357
],
[
1.90418015943541e-15,
4.973608440065613,
2.871514670559941
],... | [
[
4.084138,
0,
2.5008132644880367e-16
],
[
2.5315922653285903e-15,
6.612372571603929,
-3.8176547525929205
],
[
0,
0,
7.6353105
]
] | [
60,
60,
60,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | -0.699254 | 0 | 0 | 189 | 189 | [
"Nd",
"In",
"Rh"
] |
mp-1520324 | mp-1520324 | BaTbEuBiO6 | # generated using pymatgen
data_BaTbEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10047597
_cell_length_b 6.21868938
_cell_length_c 8.70770059
_cell_angle_alpha 90.07248795
_cell_angle_beta 89.92704289
_cell_angle_gamma 89.80696979
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaTbEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10047597
_cell_length_b 6.21868938
_cell_length_c 8.70770059
_cell_angle_alpha 90.07248795
_cell_angle_beta 90.07295711
_cell_angle_gamma 90.19303021
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.046614724208116,
0.22328544567398456,
2.1866132957904725
],
[
0.0748171392571555,
5.995363631827871,
6.520987689168542
],
[
3.050235512173476,
0,
0.0038839944224908192
],
[
0.01048041955915966,
3.109324538750928,
4.349916498057016
],
[
3.127654... | [
[
6.100471024346952,
0,
0.0077679888449816385
],
[
0.02096083911831932,
6.218649077501856,
-0.007867593885967765
],
[
0,
0,
8.70770059
]
] | [
56,
56,
65,
65,
63,
63,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.835146 | 0 | 0.074082 | 2 | 2 | [
"Ba",
"Bi",
"Eu",
"O",
"Tb"
] |
mp-1080829 | mp-1080829 | Ti6Ge2B | # generated using pymatgen
data_Ti6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84240067
_cell_length_b 6.84240067
_cell_length_c 3.37141200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000651
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84240067
_cell_length_b 6.84240067
_cell_length_c 3.37141200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.371412,
7.308083380664052e-16,
5.2352712854317405
],
[
1.735826198460675e-15,
4.533877631468864,
-2.6176351275724405
],
[
5.328658512525407e-16,
1.3918147829027836,
0.8035648504234325
],
[
1.685706,
2.0218710982447713e-16,
2.68560120857098
],
[
... | [
[
3.371412,
0,
2.0643944572034881e-16
],
[
2.2686920497132157e-15,
5.925692414371649,
-3.42119966171727
],
[
0,
0,
6.842400670000001
]
] | [
22,
22,
22,
22,
22,
22,
32,
32,
5
] | [
1,
1,
1
] | -0.622233 | 0 | 0 | 189 | 189 | [
"B",
"Ge",
"Ti"
] |
mp-973508 | mp-973508 | KRb3 | # generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82737118
_cell_length_b 8.82737118
_cell_length_c 8.82737118
_cell_angle_alpha 134.21094287
_cell_angle_beta 134.21094287
_cell_angle_gamma 66.75871963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86833000
_cell_length_b 6.86833000
_cell_length_c 14.74252400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
4.463343430829965,
1.5564567455350988,
1.7416580961383938
],
[
0.7355091964005716,
4.669370236605296,
1.7416580965557764
],
[
2.5994263136152673,
3.1129134910701977,
-2.672027493652915
]
] | [
[
6.32726054804466,
0,
-2.6720274940702975
],
[
-1.1284079208141244,
6.225826982140395,
-2.6720274932355323
],
[
0,
0,
8.82737118
]
] | [
19,
37,
37,
37
] | [
1,
1,
1
] | 0.023056 | 0 | 0.023056 | 139 | 139 | [
"K",
"Rb"
] |
mp-1516939 | mp-1516939 | BaNaHfBiO6 | # generated using pymatgen
data_BaNaHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93200513
_cell_length_b 5.93200513
_cell_length_c 5.93200513
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaNaHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38912211
_cell_length_b 8.38912211
_cell_length_c 8.38912211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7124223793198703,
1.2108654766726825,
2.966002565
],
[
5.13726713795961,
3.6325964300180473,
8.898007695
],
[
3.4248447586397397,
2.421730953345365,
5.932005129999999
],
[
0,
0,
0
],
[
2.578735936309707,
3.618309525128024,
4.46650166099... | [
[
5.137267137959611,
0,
2.9660025650000006
],
[
1.7124223793198703,
4.84346190669073,
2.966002565
],
[
0,
0,
5.932005129999999
]
] | [
56,
11,
72,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.621791 | 1.0663 | 0.063613 | 216 | 216 | [
"Ba",
"Bi",
"Hf",
"Na",
"O"
] |
mp-1178215 | mp-1178215 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06659000
_cell_length_b 6.66559228
_cell_length_c 6.66569198
_cell_angle_alpha 89.99986020
_cell_angle_beta 89.99997819
_cell_angle_gamma 90.00002181
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66564213
_cell_length_b 6.66564213
_cell_length_c 3.06659000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
1.5332962139739217,
3.1891526263562757,
6.564719545799686
],
[
1.5332950546813693,
0.14365017922584197,
3.433798128193347
],
[
3.0665900384501117,
0.101010385410812,
6.521987247457675
],
[
3.0665881636149566,
3.231792420171305,
3.4765849193868656
],
... | [
[
3.066589999999777,
0,
0.0000011673168346385685
],
[
0.0000025373059536086704,
6.665592279979675,
-0.00001626384715638836
],
[
0,
0,
6.66569198
]
] | [
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.114113 | 0 | 0.007004 | 84 | 84 | [
"F",
"Fe",
"O"
] |
mp-2150 | mp-2150 | BaTe2 | # generated using pymatgen
data_BaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86323689
_cell_length_b 6.86323689
_cell_length_c 6.86323689
_cell_angle_alpha 116.36389731
_cell_angle_beta 116.36389731
_cell_angle_gamma 96.42246760
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23692000
_cell_length_b 7.23692000
_cell_length_c 9.14713400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
-2.8365335080538965,
4.256590407265692,
4.5716435459703755
],
[
-0.9455111693512989,
1.418863469088564,
1.523881181990125
],
[
2.359588897224046,
3.62133685488536,
-1.9077372630223686
],
[
2.552514913572215,
0.7836099167082325,
0.8541321273867317
],
... | [
[
6.149403644363104,
0,
-3.047762363996347
],
[
-3.782044677405196,
5.675453876354256,
-0.7677121620395
],
[
0,
0,
6.8632368900000005
]
] | [
56,
56,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.474523 | 0.3985 | 0 | 140 | 140 | [
"Ba",
"Te"
] |
mp-1224825 | mp-1224825 | GaCuTe2 | # generated using pymatgen
data_GaCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44070644
_cell_length_b 7.44070644
_cell_length_c 7.44070595
_cell_angle_alpha 33.79660676
_cell_angle_beta 33.79660676
_cell_angle_gamma 33.79660892
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32563780
_cell_length_b 4.32563780
_cell_length_c 21.02721008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.05061536487155,
1.869737437345889,
4.839585171135004
],
[
5.981462126242708,
3.666068097697869,
2.6327112638220034
],
[
0.711794005057509,
0.43626211100212936,
5.09766652662998
],
[
3.7950833810327125,
2.3260256134141826,
2.3889914615648578
]
] | [
[
4.13886617782588,
0,
1.2573493301448535
],
[
1.8784471009316668,
3.6880414486489204,
1.2573493301448535
],
[
0,
0,
7.44070595
]
] | [
31,
29,
52,
52
] | [
1,
1,
1
] | -0.445702 | 0 | 0.049766 | 160 | 160 | [
"Cu",
"Ga",
"Te"
] |
mp-1078299 | mp-1078299 | Fe(BMo)2 | # generated using pymatgen
data_Fe(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77591900
_cell_length_b 5.77591900
_cell_length_c 3.16644300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77591900
_cell_length_b 5.77591900
_cell_length_c 3.16644300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.166443,
2.8879595,
2.8879595
],
[
0,
0,
0
],
[
-3.999263953927713e-17,
0.653129368682,
3.5410888686819995
],
[
-3.1368039623494186e-16,
5.122789631318,
2.234830131318
],
[
-2.1682915742638658e-16,
3.5410888686819995,
5.122789631318
],... | [
[
3.166443,
0,
1.9388871423162713e-16
],
[
-3.5367303577421904e-16,
5.775919,
3.5367303577421904e-16
],
[
0,
0,
5.775919
]
] | [
26,
26,
5,
5,
5,
5,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.438496 | 0 | 0 | 127 | 127 | [
"B",
"Fe",
"Mo"
] |
mp-1184473 | mp-1184473 | Eu2TlIn | # generated using pymatgen
data_Eu2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49220019
_cell_length_b 5.49220019
_cell_length_c 5.49220019
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76714400
_cell_length_b 7.76714400
_cell_length_c 7.76714400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7563848872097205,
3.363272007679207,
8.238300285
],
[
1.5854616290699066,
1.1210906692264018,
2.7461000949999996
],
[
0,
0,
0
],
[
3.1709232581398137,
2.2421813384528044,
5.49220019
]
] | [
[
4.756384887209721,
0,
2.7461000949999996
],
[
1.5854616290699062,
4.484362676905609,
2.7461000949999996
],
[
0,
0,
5.49220019
]
] | [
63,
63,
81,
49
] | [
1,
1,
1
] | -0.406316 | 0 | 0 | 225 | 225 | [
"Eu",
"In",
"Tl"
] |
mp-3076 | mp-3076 | LaSnPt | # generated using pymatgen
data_LaSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70744300
_cell_length_b 7.62718500
_cell_length_c 8.17362300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70744300
_cell_length_b 7.62718500
_cell_length_c 8.17362300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5305822499999993,
3.6958135092299997,
6.584041319829
],
[
1.17686075,
0.11777899077000001,
2.4972298198289997
],
[
3.5305822499999993,
7.50940600923,
5.676393180171
],
[
1.1768607499999997,
3.9313714907699997,
1.5895816801710003
],
[
1.17686074... | [
[
4.707443,
0,
2.8824775010593067e-16
],
[
-4.670303848377352e-16,
7.627185,
4.670303848377352e-16
],
[
0,
0,
8.173623
]
] | [
57,
57,
57,
57,
50,
50,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.055426 | 0 | 0.02298 | 62 | 62 | [
"La",
"Pt",
"Sn"
] |
mp-1223458 | mp-1223458 | KBaY(BO3)2 | # generated using pymatgen
data_KBaY(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47392150
_cell_length_b 5.47404026
_cell_length_c 6.83194508
_cell_angle_alpha 66.38300630
_cell_angle_beta 66.38225073
_cell_angle_gamma 59.99928835
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KBaY(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47398113
_cell_length_b 5.47398113
_cell_length_c 18.17090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.5476191970186275,
1.0080005858102297,
3.2924476516397627
],
[
5.580709214526999,
3.6341973039268134,
7.732413511737269
],
[
7.02930402295811,
4.57741610166863,
4.419397599475038
],
[
4.132766906493667,
2.691285833226036,
4.212005700576618
],
[
... | [
[
5.015556255663711,
0,
2.1930144127144935
],
[
2.0283299021485197,
4.586970761765388,
2.193032974426489
],
[
0,
0,
6.83194508
]
] | [
19,
56,
39,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.183602 | 3.9314 | 0 | 160 | 160 | [
"B",
"Ba",
"K",
"O",
"Y"
] |
mp-755971 | mp-755971 | Li2Mn3TeO8 | # generated using pymatgen
data_Li2Mn3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23943989
_cell_length_b 6.24039368
_cell_length_c 6.23967462
_cell_angle_alpha 58.58024214
_cell_angle_beta 58.56465627
_cell_angle_gamma 58.57663508
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Mn3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10542112
_cell_length_b 6.10542112
_cell_length_c 15.44708601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9983868300821525,
0.6988120818337972,
4.459008883563761
],
[
6.149548984877192,
4.304219744638238,
7.751639859594854
],
[
3.5740023643640675,
2.5015009041705563,
2.985642815634774
],
[
2.6619031025417144,
0.00004002417456342715,
7.731993048994801
],
... | [
[
5.323872849930837,
0,
2.98522458654489
],
[
1.8240539930476702,
5.003021820428394,
2.985962830583698
],
[
0,
0,
6.23943989
]
] | [
3,
3,
25,
25,
25,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.988424 | 0 | 0.014019 | 166 | 166 | [
"Li",
"Mn",
"O",
"Te"
] |
mvc-13582 | mvc-13582 | La2MgSnO6 | # generated using pymatgen
data_La2MgSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69683400
_cell_length_b 5.69683400
_cell_length_c 5.69683471
_cell_angle_alpha 60.66001526
_cell_angle_beta 60.66001526
_cell_angle_gamma 60.66002072
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2MgSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75357195
_cell_length_b 5.75357195
_cell_length_c 13.88432617
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6423319317323144,
1.1671599769467214,
2.807138602825466
],
[
4.956877013300049,
3.522715687850366,
8.472489966638934
],
[
3.2996044725161813,
2.3449378323985437,
5.6398142847322
],
[
0,
0,
0
],
[
3.6963641803362237,
1.1575879407148704,
... | [
[
4.96608707175354,
0,
2.7913969297321994
],
[
1.6331218732788226,
4.689875664797087,
2.7913969297321994
],
[
0,
0,
5.69683471
]
] | [
57,
57,
12,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.205543 | 3.9981 | 0.033167 | 148 | 148 | [
"La",
"Mg",
"O",
"Sn"
] |
mp-1207644 | mp-1207644 | Yb2ReC2 | # generated using pymatgen
data_Yb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16647300
_cell_length_b 6.71507400
_cell_length_c 10.02502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16647300
_cell_length_b 6.71507400
_cell_length_c 10.02502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2916182499999997,
4.658461716168,
5.453283862109
],
[
3.87485475,
2.056612283832,
4.5717431378910005
],
[
3.8748547499999995,
5.414149283832001,
0.44077036210900056
],
[
1.29161825,
1.300924716168,
9.584256637891
],
[
1.2916182499999997,
3.... | [
[
5.166473,
0,
3.1635523111656117e-16
],
[
-4.1117969400688073e-16,
6.715074,
4.1117969400688073e-16
],
[
0,
0,
10.025027
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.097353 | 0 | 0 | 62 | 62 | [
"C",
"Re",
"Yb"
] |
mp-976030 | mp-976030 | PrHoMg2 | # generated using pymatgen
data_PrHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43611531
_cell_length_b 5.43611531
_cell_length_c 5.43611531
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68782800
_cell_length_b 7.68782800
_cell_length_c 7.68782800
_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,
0
],
[
3.1385426375743464,
2.2192847820719344,
5.43611531
],
[
4.707813956361519,
3.3289271731079006,
8.154172964999999
],
[
1.569271318787173,
1.1096423910359667,
2.7180576549999986
]
] | [
[
4.70781395636152,
0,
2.7180576549999995
],
[
1.5692713187871723,
4.438569564143867,
2.7180576549999995
],
[
0,
0,
5.43611531
]
] | [
59,
67,
12,
12
] | [
1,
1,
1
] | -0.093916 | 0 | 0 | 225 | 225 | [
"Pr",
"Ho",
"Mg"
] |
mp-1787 | mp-1787 | NdMg3 | # generated using pymatgen
data_NdMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24536053
_cell_length_b 5.24536053
_cell_length_c 5.24536053
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41806000
_cell_length_b 7.41806000
_cell_length_c 7.41806000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
1.5142051569960673,
1.0707047346195617,
2.622680265
],
[
3.028410313992138,
2.1414094692391226,
5.245360530000001
],
[
4.542615470988207,
3.212114203858684,
7.868040795000001
]
] | [
[
4.542615470988207,
0,
2.6226802650000005
],
[
1.5142051569960693,
4.282818938478245,
2.6226802650000005
],
[
0,
0,
5.24536053
]
] | [
60,
12,
12,
12
] | [
1,
1,
1
] | -0.124934 | 0 | 0 | 225 | 225 | [
"Mg",
"Nd"
] |
mp-1095039 | mp-1095039 | Sr2HfCrO6 | # generated using pymatgen
data_Sr2HfCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63910843
_cell_length_b 9.79535480
_cell_length_c 5.66653229
_cell_angle_alpha 73.78819021
_cell_angle_beta 119.81614034
_cell_angle_gamma 106.68753798
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2HfCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00639764
_cell_length_b 8.00639764
_cell_length_c 8.00639764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.8848319059218825,
4.245872660933164,
6.47409497570088
],
[
2.952564935998576,
1.816871106247309,
9.767403593444714
],
[
4.916110740300228,
3.033760384892386,
3.229371902688373
],
[
0.9836016473941922,
0.6033378537973335,
6.5232328872642595
],
[
... | [
[
5.401617232104009,
0,
1.6192822987774846
],
[
2.467122581522008,
4.849748836851388,
1.5820336851076953
],
[
0,
0,
9.7953548
]
] | [
38,
38,
38,
38,
72,
72,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.195904 | 0 | 0.033016 | 225 | 225 | [
"Cr",
"Hf",
"O",
"Sr"
] |
mp-27797 | mp-27797 | Li4H4Rh | # generated using pymatgen
data_Li4H4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89547330
_cell_length_b 4.89547330
_cell_length_c 4.89547330
_cell_angle_alpha 100.01981695
_cell_angle_beta 100.01981695
_cell_angle_gamma 130.69425874
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4H4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29220200
_cell_length_b 6.29220200
_cell_length_c 4.08399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.978752469099,
3.6975341981710073,
3.300616860690396
],
[
2.5888669296779008,
0.7517245040304468,
4.150128774937898
],
[
4.0253053110426835,
2.69198393443867,
5.915782178180967
],
[
1.542314087734218,
1.757274767762784,
1.5349634574473263
],
[
0... | [
[
3.7117462659528146,
0,
1.703514890465468
],
[
1.8558731328240863,
4.449258702201454,
0.8517574451628258
],
[
0,
0,
4.8954733
]
] | [
3,
3,
3,
3,
1,
1,
1,
1,
45
] | [
1,
1,
1
] | -0.408669 | 0 | 0.053977 | 87 | 87 | [
"H",
"Li",
"Rh"
] |
mp-1206898 | mp-1206898 | Y2InGe2 | # generated using pymatgen
data_Y2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16407300
_cell_length_b 7.43411600
_cell_length_c 7.43411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43411600
_cell_length_b 7.43411600
_cell_length_c 4.16407300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0820365,
1.33174754024,
5.04880554024
],
[
2.0820364999999996,
6.102368459760001,
2.3853104597600003
],
[
2.0820365,
2.38531045976,
1.3317475402400003
],
[
2.0820364999999996,
5.04880554024,
6.102368459760001
],
[
0,
0,
0
],
[
-... | [
[
4.164073,
0,
2.5497593354329586e-16
],
[
-4.552083181945063e-16,
7.434116,
4.552083181945063e-16
],
[
0,
0,
7.434116
]
] | [
39,
39,
39,
39,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.718561 | 0 | 0.007237 | 127 | 127 | [
"Ge",
"In",
"Y"
] |
mp-8965 | mp-8965 | K2Sn2S5 | # generated using pymatgen
data_K2Sn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90994473
_cell_length_b 6.90994473
_cell_length_c 11.71380242
_cell_angle_alpha 75.31963090
_cell_angle_beta 75.31963090
_cell_angle_gamma 70.79874094
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2Sn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26506399
_cell_length_b 8.00547800
_cell_length_c 11.71380242
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.11357393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2153015038286936,
0.730039837804571,
10.547331416263253
],
[
6.965279362004461,
3.5339018841623915,
10.525698716111402
],
[
5.3595848112025255,
5.681410895999247,
4.6687975061113995
],
[
1.6096069530267583,
2.8775488496414274,
4.6904302062632555
],
... | [
[
6.684367093401275,
0,
1.7511632511873272
],
[
1.890519221629943,
6.411450733803819,
1.7511632511873272
],
[
0,
0,
11.71380242
]
] | [
19,
19,
19,
19,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.033663 | 1.8223 | 0 | 15 | 15 | [
"K",
"S",
"Sn"
] |
mp-335 | mp-335 | BaGa4 | # generated using pymatgen
data_BaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35139290
_cell_length_b 6.35139290
_cell_length_c 6.35139290
_cell_angle_alpha 137.33425492
_cell_angle_beta 137.33425492
_cell_angle_gamma 61.92416347
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62109200
_cell_length_b 4.62109200
_cell_length_c 10.89273999
_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,
0
],
[
2.265683808195807,
2.642172320239858,
-0.550051309365652
],
[
0.58371185563305,
3.190577245382125,
1.4946091997430437
],
[
3.0642153434044563,
1.0635257484607086,
1.4946091995162374
],
[
1.3822433908416998,
1.6119306736029761,
... | [
[
4.30446708729016,
0,
-1.6810872505971657
],
[
-0.6565398882526533,
4.254102993842833,
-1.6810872501435528
],
[
0,
0,
6.3513929
]
] | [
56,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.45105 | 0 | 0 | 139 | 139 | [
"Ba",
"Ga"
] |
mp-570325 | mp-570325 | AuSe | # generated using pymatgen
data_AuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57338570
_cell_length_b 6.57338570
_cell_length_c 8.83547273
_cell_angle_alpha 78.98274013
_cell_angle_beta 78.98274013
_cell_angle_gamma 33.53336720
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au... | # generated using pymatgen
data_AuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58786799
_cell_length_b 3.79251600
_cell_length_c 8.83547273
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.51297113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.200670298284466e-16,
0.38905777531992475,
2.458902152798593
],
[
1.8962579994204067,
5.7782394049464285,
5.120365716966697
],
[
-1.079683399846369e-15,
4.327432081666212,
7.803673201453261
],
[
1.8962579994204074,
1.8398650986001408,
-0.22440533168797... | [
[
3.792515998840816,
0,
2.3222462893477662e-16
],
[
-1.8962579994204096,
6.167297180266352,
-1.25620486023471
],
[
0,
0,
8.83547273
]
] | [
79,
79,
79,
79,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.327315 | 0 | 0.009552 | 12 | 12 | [
"Au",
"Se"
] |
mp-1225233 | mp-1225233 | EuZnSn | # generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11162526
_cell_length_b 6.11162526
_cell_length_c 7.68790374
_cell_angle_alpha 51.45808649
_cell_angle_beta 51.45808649
_cell_angle_gamma 46.37008956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23607800
_cell_length_b 4.81231800
_cell_length_c 7.68790374
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.67428530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.814846434337191,
1.1813483615490719,
5.683729526172818
],
[
3.67182988038078,
4.422186191529221,
3.665384559539671
],
[
4.1739791699840225,
1.1484556137225022,
2.4827357045960214
],
[
2.3126971447339484,
4.455078939355789,
6.866378381116467
],
[
... | [
[
4.429567209043667,
0,
1.8807814491792465
],
[
2.0571091056743036,
5.603534553078291,
1.3117415745792378
],
[
0,
0,
6.156591061954004
]
] | [
63,
63,
30,
30,
50,
50
] | [
1,
1,
1
] | -0.497148 | 0 | 0.045695 | 12 | 12 | [
"Eu",
"Sn",
"Zn"
] |
mp-7951 | mp-7951 | ThSe2 | # generated using pymatgen
data_ThSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45232200
_cell_length_b 7.63769900
_cell_length_c 9.11923400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45232200
_cell_length_b 7.63769900
_cell_length_c 9.11923400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.1130804999999997,
1.906774468447,
8.011985726954
],
[
1.1130804999999995,
5.725623968447,
5.666865273046001
],
[
3.3392414999999995,
5.730924531553,
1.1072482730460007
],
[
3.3392415,
1.9120750315529997,
3.4523687269540004
],
[
1.11308049999999... | [
[
4.452322,
0,
2.7262609430366707e-16
],
[
-4.67674181660047e-16,
7.637699,
4.67674181660047e-16
],
[
0,
0,
9.119234
]
] | [
90,
90,
90,
90,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.044972 | 0.6468 | 0 | 62 | 62 | [
"Th",
"Se"
] |
mp-1076070 | mp-1076070 | LaCuO3 | # generated using pymatgen
data_LaCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87166900
_cell_length_b 3.87166900
_cell_length_c 3.87166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87166900
_cell_length_b 3.87166900
_cell_length_c 3.87166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9358344999999997,
1.9358345,
1.9358345000000001
],
[
0,
0,
0
],
[
1.9358345,
0,
1.1853567620520085e-16
],
[
-1.1853567620520085e-16,
1.9358345,
1.1853567620520085e-16
],
[
0,
0,
1.9358345
]
] | [
[
3.871669,
0,
2.370713524104017e-16
],
[
-2.370713524104017e-16,
3.871669,
2.370713524104017e-16
],
[
0,
0,
3.871669
]
] | [
57,
29,
8,
8,
8
] | [
1,
1,
1
] | -2.399635 | 0 | 0.024221 | 221 | 221 | [
"Cu",
"La",
"O"
] |
mp-20665 | mp-20665 | CeInCu | # generated using pymatgen
data_CeInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36684979
_cell_length_b 7.36684979
_cell_length_c 4.29487700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999809
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36684979
_cell_length_b 7.36684979
_cell_length_c 4.29487700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1474385,
2.3604330229146056e-16,
4.286408917161289
],
[
2.147438500000001,
3.7121390847152336,
5.2236452076722735
],
[
2.1474385000000007,
2.667740102078694,
1.5402203474881375
],
[
6.038669828396641e-16,
1.577265631955129,
6.456215017754231
],
[
... | [
[
4.294877,
0,
2.629853685390793e-16
],
[
2.4425805757494753e-15,
6.379879186793928,
-3.6834251076783
],
[
0,
0,
7.36684979
]
] | [
58,
58,
58,
49,
49,
49,
29,
29,
29
] | [
1,
1,
1
] | -0.354143 | 0 | 0 | 189 | 189 | [
"Ce",
"Cu",
"In"
] |
mp-1219740 | mp-1219740 | PrUN2 | # generated using pymatgen
data_PrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18379641
_cell_length_b 6.18379641
_cell_length_c 6.18379713
_cell_angle_alpha 33.21159674
_cell_angle_beta 33.21159674
_cell_angle_gamma 33.21158875
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53447652
_cell_length_b 3.53447652
_cell_length_c 17.51218127
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.4649915508228157,
1.5076165029254431,
4.102000978131749
],
[
1.1538674749232618,
0.7057183002524059,
2.3146563835709086
],
[
3.77611562672237,
2.3095147055984806,
5.8893455726925925
]
] | [
[
3.3870667275650828,
0,
1.0101024131317504
],
[
1.5429163740805487,
3.0152330058508863,
1.0101024131317504
],
[
0,
0,
6.18379713
]
] | [
59,
92,
7,
7
] | [
1,
1,
1
] | -1.541687 | 0 | 0 | 166 | 166 | [
"N",
"Pr",
"U"
] |
mp-1080702 | mp-1080702 | Ba(CuSb)2 | # generated using pymatgen
data_Ba(CuSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68299300
_cell_length_b 4.68299300
_cell_length_c 10.85396900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(CuSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68299300
_cell_length_b 4.68299300
_cell_length_c 10.85396900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4337530969698653e-16,
2.3414965,
8.262355967901
],
[
2.3414965,
0,
2.591613032099
],
[
0,
0,
0
],
[
2.3414965,
2.3414965,
2.8675061939397305e-16
],
[
-1.4337530969698653e-16,
2.3414965,
4.009966285143
],
[
2.3414965,
0,
... | [
[
4.682993,
0,
2.8675061939397305e-16
],
[
-2.8675061939397305e-16,
4.682993,
2.8675061939397305e-16
],
[
0,
0,
10.853969
]
] | [
56,
56,
29,
29,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.542467 | 0 | 0 | 129 | 129 | [
"Ba",
"Cu",
"Sb"
] |
mp-20510 | mp-20510 | Yb(FeGe)2 | # generated using pymatgen
data_Yb(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01910667
_cell_length_b 6.01910667
_cell_length_c 6.01910667
_cell_angle_alpha 142.28127638
_cell_angle_beta 142.28127638
_cell_angle_gamma 54.40533191
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89130800
_cell_length_b 3.89130800
_cell_length_c 10.70672800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.6543864211842427,
0.9143125633084199,
1.751702395686164
],
[
0.5983540474608686,
2.742937689925259,
1.7517023958985982
],
[
2.023142769428355,
2.2747401697565373,
-0.09628546861204794
],
[
1.229597699216756,
1.3825100834771422,... | [
[
3.682402608045929,
0,
-1.2578509394200528
],
[
-0.4296621394008182,
3.657250253233679,
-1.2578509389951849
],
[
0,
0,
6.01910667
]
] | [
70,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.400601 | 0 | 0 | 139 | 139 | [
"Fe",
"Ge",
"Yb"
] |
mp-1246871 | mp-1246871 | DyMgMnS4 | # generated using pymatgen
data_DyMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74106626
_cell_length_b 7.55652854
_cell_length_c 7.55628571
_cell_angle_alpha 60.18353225
_cell_angle_beta 59.17145785
_cell_angle_gamma 59.20400402
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57735957
_cell_length_b 7.74106626
_cell_length_c 10.53825347
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.08176070989579179,
5.416063275974964,
-0.08181645917326513
],
[
-1.8470501773689016,
2.7085245145318924,
1.8993990428721683
],
[
3.8435272667303466,
4.062591787670382,
-2.0471256196459495
],
[
0.013589710113878252,
1.353812710527638,
5.640034804006282
... | [
[
7.551585764418206,
0,
-0.2061313638258639
],
[
-3.6940070639814713,
5.416225762747846,
-3.757161698590001
],
[
0,
0,
7.55652854
]
] | [
66,
66,
12,
12,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.551554 | 0 | 0.07569 | 74 | 74 | [
"Dy",
"Mg",
"Mn",
"S"
] |
mp-22408 | mp-22408 | CoO | # generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59788059
_cell_length_b 4.59790365
_cell_length_c 5.62464534
_cell_angle_alpha 113.98280965
_cell_angle_beta 66.01816390
_cell_angle_gamma 89.87342398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59861356
_cell_length_b 4.59861356
_cell_length_c 4.59861356
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO... | [
[
3.357591321753779,
4.115327817078137,
-3.7362941292538236
],
[
0.41826508099754783,
3.0857890050691203,
0.9448989017803915
],
[
1.678347098752351,
2.057484879067933,
-1.8674590040721673
],
[
2.9399522243558205,
1.0279584139189952,
0.9448565653552345
],... | [
[
4.200954898593934,
0,
-1.8688755749548858
],
[
-0.8424865804449809,
4.1156200260999904,
-1.868794820849413
],
[
0,
0,
5.62464534
]
] | [
27,
27,
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.284381 | 0.8425 | 0 | 216 | 216 | [
"Co",
"O"
] |
mp-754242 | mp-754242 | LiFe2(PO4)2 | # generated using pymatgen
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90712942
_cell_length_b 4.90712942
_cell_length_c 6.26354900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.78841194
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50307800
_cell_length_b 8.12624200
_cell_length_c 6.26354900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.7911240742274237,
0.7557570235500736,
3.1317744999999997
],
[
1.543980855912007,
2.2775187934178636,
1.4309202961480003
],
[
1.543980855912007,
2.2775187934178636,
4.832628703852
],
[
3.910259920823364,
0.6750784200267762,
6.263549
],
[
-0.7558... | [
[
4.90712942,
0,
3.0047501686024043e-16
],
[
-1.8214285036383286,
4.556568593883272,
3.0047501686024043e-16
],
[
0,
0,
6.263549
]
] | [
3,
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.366391 | 0.5076 | 0.046561 | 38 | 38 | [
"Fe",
"Li",
"O",
"P"
] |
mp-505577 | mp-505577 | Dy3Ge5 | # generated using pymatgen
data_Dy3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09534702
_cell_length_b 9.16798241
_cell_length_c 7.46639316
_cell_angle_alpha 82.99668557
_cell_angle_beta 55.09739476
_cell_angle_gamma 41.90591967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77792400
_cell_length_b 13.76966600
_cell_length_c 17.40181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.483560384943226,
0.0518152531493894,
1.8207062497419462
],
[
5.48356038772873,
3.4942317525774715,
6.404697456801871
],
[
3.559776606713493,
3.3937889239571595,
2.6931293065339865
],
[
1.9237837836801157,
3.393788923957158,
8.2955593572381
],
[
... | [
[
5.483560384901298,
0,
1.820706249710763
],
[
2.7417801980216567,
6.884832998856162,
0.9103531289986407
],
[
0,
0,
9.167982409976592
]
] | [
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.709488 | 0 | 0.000696 | 43 | 43 | [
"Dy",
"Ge"
] |
mp-1106302 | mp-1106302 | Th(BIr)4 | # generated using pymatgen
data_Th(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96592900
_cell_length_b 7.76137600
_cell_length_c 7.76137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76137600
_cell_length_b 7.76137600
_cell_length_c 3.96592900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9914822499999999,
1.940344,
1.9403440000000003
],
[
2.97444675,
5.821032000000001,
5.821032000000001
],
[
1.4261203068969996,
7.058288470912,
0.23775423100800053
],
[
1.4261203068969999,
4.583775529088,
3.6429337689920005
],
[
3.409084806897,
... | [
[
3.965929,
0,
2.428431127747832e-16
],
[
-4.752472137689544e-16,
7.761376,
4.752472137689544e-16
],
[
0,
0,
7.761376
]
] | [
90,
90,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.577102 | 0 | 0 | 86 | 86 | [
"B",
"Ir",
"Th"
] |
mp-1187531 | mp-1187531 | TiZn3 | # generated using pymatgen
data_TiZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63775161
_cell_length_b 5.63775161
_cell_length_c 4.35086900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63775161
_cell_length_b 5.63775161
_cell_length_c 4.35086900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0877172500000014,
3.2549575605336374,
-2.6132473462277264e-7
],
[
3.263151750000001,
1.627478780266819,
2.8188756743376326
],
[
3.2631517500000022,
4.0770345244583535,
-1.423879330574316
],
[
3.263151750000001,
1.6108036326842048,
-1.2932359987000922e-... | [
[
4.350869,
0,
2.664138897179723e-16
],
[
1.8692742948892058e-15,
4.8824363408004565,
-2.8188761969871017
],
[
0,
0,
5.63775161
]
] | [
22,
22,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.194076 | 0 | 0.006071 | 194 | 194 | [
"Ti",
"Zn"
] |
mp-1220972 | mp-1220972 | NaLiZnS2 | # generated using pymatgen
data_NaLiZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98205630
_cell_length_b 3.98205630
_cell_length_c 6.82385000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000496
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaLiZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98205630
_cell_length_b 3.98205630
_cell_length_c 6.82385000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.0365401869889592e-15,
2.29904133418657,
6.645310788600001
],
[
0,
0,
4.390144369050001
],
[
1.9910280007318726,
1.149520667093285,
2.6501513291000007
],
[
0,
0,
1.8164269837999991
],
[
1.9910280007318726,
1.149520667093285,
4.969516529... | [
[
3.9820560014637465,
0,
1.1280246584452718e-15
],
[
-1.9910280007318757,
3.4485620012798552,
2.438306250909776e-16
],
[
0,
0,
6.82385
]
] | [
11,
3,
30,
16,
16
] | [
1,
1,
1
] | -1.271878 | 1.8298 | 0 | 156 | 156 | [
"Li",
"Na",
"S",
"Zn"
] |
mp-4014 | mp-4014 | Pr(CuSi)2 | # generated using pymatgen
data_Pr(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77102865
_cell_length_b 5.77102865
_cell_length_c 5.77102865
_cell_angle_alpha 138.47952432
_cell_angle_beta 138.47952432
_cell_angle_gamma 60.16937297
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09117600
_cell_length_b 4.09117600
_cell_length_c 9.98717400
_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,
0
],
[
2.7317304428530202,
0.946460647787139,
1.4353637463513136
],
[
0.5441039878612995,
2.839381943361417,
1.4353637462388482
],
[
2.035302138478252,
2.3521742886213275,
-0.4018364245595921
],
[
1.2405322922360669,
1.433668302527229,
... | [
[
3.825543670348881,
0,
-1.450150578592454
],
[
-0.549709239634561,
3.785842591148556,
-1.4501505788173843
],
[
0,
0,
5.77102865
]
] | [
59,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.556379 | 0 | 0 | 139 | 139 | [
"Pr",
"Cu",
"Si"
] |
mp-1852 | mp-1852 | UF5 | # generated using pymatgen
data_UF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36763907
_cell_length_b 5.36763907
_cell_length_c 5.36763907
_cell_angle_alpha 100.27984565
_cell_angle_beta 100.27984565
_cell_angle_gamma 130.02245431
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88040000
_cell_length_b 6.88040000
_cell_length_c 4.53501800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UF5... | [
[
0,
0,
0
],
[
3.7581478071251984,
1.8490934169998017,
2.6717793196750286
],
[
2.0552488035687726,
1.2404798746526723e-16,
0.957888003369401
],
[
2.407598602588346,
3.016084083282522,
5.569523759970474
],
[
5.384614162857771,
4.031096334811422,... | [
[
4.110497607137545,
0,
1.915776006738802
],
[
2.0552488025759987,
4.865177500282323,
0.9578880029067002
],
[
0,
0,
5.36763907
]
] | [
92,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.879672 | 0.747 | 0 | 87 | 87 | [
"U",
"F"
] |
mp-1567925 | mp-1567925 | CaV(GeO3)2 | # generated using pymatgen
data_CaV(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50017265
_cell_length_b 6.93790014
_cell_length_c 6.93793597
_cell_angle_alpha 83.01701991
_cell_angle_beta 79.24153149
_cell_angle_gamma 79.24201344
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaV(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39102111
_cell_length_b 9.19595064
_cell_length_c 5.50017265
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.43411757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.402022270977817,
2.048449964849376,
5.868900475057021
],
[
2.15942503836084,
4.740018099788361,
2.939209602225275
],
[
1.452262084460826,
0.5944182845925237,
6.66094366774572
],
[
5.109189857932714,
6.19426700841654,
2.1468889091068837
],
[
4.6... | [
[
5.403495114910005,
0,
1.026713067488545
],
[
1.157938299169062,
6.788386603998489,
0.8434717319408784
],
[
0,
0,
6.93793597
]
] | [
20,
20,
23,
23,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.46861 | 0 | 0.016679 | 15 | 15 | [
"Ca",
"Ge",
"O",
"V"
] |
mp-997038 | mp-997038 | AgPdO2 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08007000
_cell_length_b 6.29627000
_cell_length_c 6.45184994
_cell_angle_alpha 62.31844493
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29627000
_cell_length_b 3.08007000
_cell_length_c 6.45184994
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.68155507
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.08007,
2.7878096176010563,
-1.4624881244769308
],
[
3.08007,
2.7878096176010563,
1.763436845523069
],
[
1.540035,
0,
3.2259249699999994
],
[
0,
0,
0
],
[
1.5400349999999998,
5.047886874590232,
2.2936026960532194
],
[
3.08007,
... | [
[
3.08007,
0,
1.8859989333248942e-16
],
[
-3.4140821248273404e-16,
5.5756192352021126,
-2.9249762489538624
],
[
0,
0,
6.45184994
]
] | [
47,
47,
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.661332 | 0 | 0 | 10 | 10 | [
"Ag",
"O",
"Pd"
] |
mp-1228025 | mp-1228025 | Ba3Sr(ClF)4 | # generated using pymatgen
data_Ba3Sr(ClF)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38844600
_cell_length_b 4.38844600
_cell_length_c 14.57332800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3Sr(ClF)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38844600
_cell_length_b 4.38844600
_cell_length_c 14.57332800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.194223,
2.194223,
13.064216165616001
],
[
0,
0,
1.572768131088
],
[
0,
0,
8.715491370432
],
[
2.194223,
2.194223,
5.840640102528001
],
[
2.194223,
2.194223,
2.7133787936640004
],
[
2.194223,
2.194223,
9.798493667424001
... | [
[
4.388446,
0,
2.687148173565503e-16
],
[
-2.687148173565503e-16,
4.388446,
2.687148173565503e-16
],
[
0,
0,
14.573328
]
] | [
56,
56,
56,
38,
17,
17,
17,
17,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.591286 | 5.6197 | 0.01029 | 99 | 99 | [
"Ba",
"Cl",
"F",
"Sr"
] |
mp-1206116 | mp-1206116 | YFe2SiC | # generated using pymatgen
data_YFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53863903
_cell_length_b 5.53863903
_cell_length_c 6.74288600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.39426214
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75281600
_cell_length_b 10.42221000
_cell_length_c 6.74288600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.3058468370034883e-16,
4.696831469780343,
5.057164500000001
],
[
1.876408000243842,
0.5142735302422278,
1.6857215000000008
],
[
4.924158180573815e-16,
1.7253655988774725,
6.319938475650001
],
[
1.8764080002438415,
3.485739401145098,
0.4229475243500013
... | [
[
3.752816000487684,
0,
1.0630862513239346e-15
],
[
-1.8764080002438424,
5.211105000022571,
3.3914382798610504e-16
],
[
0,
0,
6.742886
]
] | [
39,
39,
26,
26,
26,
26,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.505441 | 0 | 0 | 63 | 63 | [
"C",
"Fe",
"Si",
"Y"
] |
mp-1105765 | mp-1105765 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56281900
_cell_length_b 5.61153900
_cell_length_c 7.90948000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56281900
_cell_length_b 5.61153900
_cell_length_c 7.90948000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7768702396959997,
5.524161726230999,
1.9773700000000005
],
[
0.004539260303999834,
2.718392226231,
1.9773700000000003
],
[
2.7859487603040005,
0.087377273769,
5.932110000000001
],
[
5.558279739696,
2.8931467737689998,
5.932110000000001
],
[
2.7... | [
[
5.562819,
0,
3.4062442412930404e-16
],
[
-3.4360766373202694e-16,
5.611539,
3.4360766373202694e-16
],
[
0,
0,
7.90948
]
] | [
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.823444 | 1.8693 | 0.022074 | 62 | 62 | [
"Na",
"Nb",
"O"
] |
mp-20555 | mp-20555 | NaPb3 | # generated using pymatgen
data_NaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94658500
_cell_length_b 4.94658500
_cell_length_c 4.94658500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94658500
_cell_length_b 4.94658500
_cell_length_c 4.94658500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
-1.5144548717400774e-16,
2.4732925,
2.4732925
],
[
2.4732925,
2.4732925,
3.028909743480155e-16
],
[
2.4732925,
0,
2.4732925
]
] | [
[
4.946585,
0,
3.028909743480155e-16
],
[
-3.028909743480155e-16,
4.946585,
3.028909743480155e-16
],
[
0,
0,
4.946585
]
] | [
11,
82,
82,
82
] | [
1,
1,
1
] | -0.128893 | 0 | 0 | 221 | 221 | [
"Na",
"Pb"
] |
mp-865813 | mp-865813 | YbMgTl2 | # generated using pymatgen
data_YbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28836394
_cell_length_b 5.28836394
_cell_length_c 5.28836394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47887601
_cell_length_b 7.47887601
_cell_length_c 7.47887601
_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,
0
],
[
3.0532383443317093,
2.1589655378557384,
5.288363939999999
],
[
4.5798575164975635,
3.2384483067836074,
7.93254591
],
[
1.5266191721658542,
1.0794827689278683,
2.644181969999999
]
] | [
[
4.579857516497564,
0,
2.6441819700000004
],
[
1.5266191721658537,
4.317931075711477,
2.64418197
],
[
0,
0,
5.288363939999999
]
] | [
70,
12,
81,
81
] | [
1,
1,
1
] | -0.325586 | 0 | 0 | 225 | 225 | [
"Yb",
"Mg",
"Tl"
] |
mp-761873 | mp-761873 | KTiF4 | # generated using pymatgen
data_KTiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01223524
_cell_length_b 7.83330132
_cell_length_c 12.43782241
_cell_angle_alpha 142.30299020
_cell_angle_beta 89.29286460
_cell_angle_gamma 75.76169737
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KTiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.02173905
_cell_length_b 8.70183740
_cell_length_c 4.01223524
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.23731441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6911871116629758,
5.760437290172681,
5.01720399661925
],
[
3.3717026512927717,
1.373321865884923,
6.79275127704462
],
[
2.7779568342580734,
4.912036148065959,
8.890608072674125
],
[
2.3100698098194954,
2.2023878744807672,
2.8977458344953173
],
[
... | [
[
3.8889839617311956,
0,
0.986830971593105
],
[
1.2333348374116895,
7.126846115325739,
2.995024379512523
],
[
0,
0,
7.83330132
]
] | [
19,
19,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.481409 | 0 | 0.01929 | 12 | 12 | [
"K",
"Ti",
"F"
] |
mp-3173 | mp-3173 | CaAlSi | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20410189
_cell_length_b 4.20410189
_cell_length_c 4.38111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20410189
_cell_length_b 4.20410189
_cell_length_c 4.38111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
9.546399965206062e-16,
2.4272393358794875,
2.190557
],
[
2.1020510021904797,
1.2136196679397435,
2.1905570000000005
]
] | [
[
4.2041020043809585,
0,
1.190925171775008e-15
],
[
-2.1020510021904792,
3.640859003819231,
2.574269961438918e-16
],
[
0,
0,
4.381114
]
] | [
20,
13,
14
] | [
1,
1,
1
] | -0.361188 | 0 | 0.004201 | 187 | 187 | [
"Ca",
"Al",
"Si"
] |
mp-978991 | mp-978991 | TmMg5 | # generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33126287
_cell_length_b 6.33126287
_cell_length_c 7.39528864
_cell_angle_alpha 74.30346218
_cell_angle_beta 74.30346218
_cell_angle_gamma 31.08574301
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19945999
_cell_length_b 3.39304200
_cell_length_c 7.39528864
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.30864275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.776619250837879e-15,
4.437297884057898,
0.6072311271981142
],
[
-1.582559364943184e-15,
0.16278452174547836,
0.024305791188055773
],
[
1.6965209987656342,
2.4745401685805817,
6.112511424974097
],
[
-2.6361208394623374e-15,
4.00368197538193,
3.90005294... | [
[
3.393041997531271,
0,
2.0776390108246065e-16
],
[
-1.6965209987656382,
5.854294819300718,
-1.7128742506374053
],
[
0,
0,
7.39528864
]
] | [
69,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.002405 | 0 | 0.032263 | 8 | 8 | [
"Mg",
"Tm"
] |
mp-10994 | mp-10994 | TmCuAs2 | # generated using pymatgen
data_TmCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87619600
_cell_length_b 3.87619600
_cell_length_c 9.79354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87619600
_cell_length_b 3.87619600
_cell_length_c 9.79354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1867427560669434e-16,
1.938098,
7.471394493489999
],
[
1.938098,
0,
2.3221465065099998
],
[
1.9380979999999999,
1.938098,
4.8967705
],
[
0,
0,
4.8967705
],
[
0,
0,
0
],
[
1.9380979999999999,
1.938098,
2.373485512133887e... | [
[
3.876196,
0,
2.373485512133887e-16
],
[
-2.373485512133887e-16,
3.876196,
2.373485512133887e-16
],
[
0,
0,
9.793541
]
] | [
69,
69,
29,
29,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.788862 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Tm"
] |
mp-1113585 | mp-1113585 | Cs2LaAgCl6 | # generated using pymatgen
data_Cs2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85208422
_cell_length_b 7.85208422
_cell_length_c 7.85208422
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.10452400
_cell_length_b 11.10452400
_cell_length_c 11.10452400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.266701469058304,
1.60279997969664,
3.926042110000003
],
[
6.80010440717492,
4.808399939089914,
11.778126330000001
],
[
0,
0,
0
],
[
4.533402938116613,
3.2055999593932767,
7.852084220000003
],
[
3.4000930042139004,
4.8083422382906456,
5.... | [
[
6.800104407174921,
0,
3.9260421099999996
],
[
2.266701469058305,
6.411199918786551,
3.926042110000001
],
[
0,
0,
7.85208422
]
] | [
55,
55,
57,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.233391 | 3.6177 | 0.009555 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"La"
] |
mp-862293 | mp-862293 | La2AgIr | # generated using pymatgen
data_La2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22497747
_cell_length_b 5.22497747
_cell_length_c 5.22497747
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38923400
_cell_length_b 7.38923400
_cell_length_c 7.38923400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5083210744071147,
1.0665440599198504,
2.6124887350000003
],
[
4.524963223221344,
3.199632179759551,
7.837466204999999
],
[
0,
0,
0
],
[
3.0166421488142294,
2.1330881198397007,
5.224977469999999
]
] | [
[
4.524963223221345,
0,
2.6124887349999995
],
[
1.5083210744071143,
4.266176239679401,
2.6124887349999995
],
[
0,
0,
5.22497747
]
] | [
57,
57,
47,
77
] | [
1,
1,
1
] | -0.466716 | 0 | 0.07526 | 225 | 225 | [
"Ag",
"Ir",
"La"
] |
mp-1184195 | mp-1184195 | ErGa3 | # generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21224836
_cell_length_b 6.21224836
_cell_length_c 4.60261700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21224836
_cell_length_b 6.21224836
_cell_length_c 4.60261700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1506542500000014,
3.5866431237744285,
2.4100512088141395e-7
],
[
3.451962750000001,
1.793321561887215,
3.1061243005025605
],
[
3.451962750000002,
4.569230907355861,
-1.7018979353027779
],
[
3.4519627500000007,
1.6214621766468773,
-0.0000029971697416403... | [
[
4.602617,
0,
2.818290088375597e-16
],
[
2.0597564396856528e-15,
5.379964685661642,
-3.106123818492318
],
[
0,
0,
6.21224836
]
] | [
68,
68,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.506593 | 0 | 0.020062 | 194 | 194 | [
"Er",
"Ga"
] |
mp-5394 | mp-5394 | LaSF | # generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05265000
_cell_length_b 4.05265000
_cell_length_c 7.02270100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05265000
_cell_length_b 4.05265000
_cell_length_c 7.02270100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
-1.2407662126411302e-16,
2.026325,
5.395126838941
],
[
2.026325,
0,
1.627574161059
],
[
2.026325,
0,
4.558561627717999
],
[
-1.2407662126411302e-16,
2.026325,
2.464139372282
],
[
2.026325,
2.026325,
2.4815324252822604e-16
],
[
0,
... | [
[
4.05265,
0,
2.4815324252822604e-16
],
[
-2.4815324252822604e-16,
4.05265,
2.4815324252822604e-16
],
[
0,
0,
7.022701
]
] | [
57,
57,
16,
16,
9,
9
] | [
1,
1,
1
] | -3.4207 | 1.4881 | 0 | 129 | 129 | [
"La",
"S",
"F"
] |
mp-1607 | mp-1607 | YbCu5 | # generated using pymatgen
data_YbCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96842229
_cell_length_b 4.96842229
_cell_length_c 4.08434100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000382
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96842229
_cell_length_b 4.96842229
_cell_length_c 4.08434100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.0982325256979798e-15,
2.8685198361617137,
1.912487457647946e-7
],
[
5.491162628489898e-16,
1.4342599180808566,
2.484211240624373
],
[
2.042170500000001,
2.151389877121285,
1.2421057159365596
],
[
2.042170500000001,
2.1513898771... | [
[
4.084341,
0,
2.50093756613815e-16
],
[
1.6473487885469697e-15,
4.302779754242571,
-2.484210858126882
],
[
0,
0,
4.96842229
]
] | [
70,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.227016 | 0 | 0 | 191 | 191 | [
"Yb",
"Cu"
] |
mp-30120 | mp-30120 | K3BiO4 | # generated using pymatgen
data_K3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55661300
_cell_length_b 6.72305548
_cell_length_c 7.83290690
_cell_angle_alpha 101.40821363
_cell_angle_beta 97.13223675
_cell_angle_gamma 105.83945072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55661300
_cell_length_b 6.72305548
_cell_length_c 7.83290690
_cell_angle_alpha 101.40821363
_cell_angle_beta 97.13223675
_cell_angle_gamma 105.83945072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.781531879053835,
4.8808740668257835,
6.078140822010594
],
[
4.975340719275672,
1.4685024536682858,
5.516189101648297
],
[
2.6567061696001666,
4.858022733818909,
2.091830609851982
],
[
1.8334587759345273,
1.4163685366023553,
3.597202640678361
],
[
... | [
[
6.505879489115972,
0,
-0.8140676291740708
],
[
-2.0157145435812778,
6.2743912704212645,
-1.329806020295587
],
[
0,
0,
7.8329069
]
] | [
19,
19,
19,
19,
19,
19,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.647861 | 1.1542 | 0 | 2 | 2 | [
"Bi",
"K",
"O"
] |
mp-1211709 | mp-1211709 | K2RbHoV2O8 | # generated using pymatgen
data_K2RbHoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01606378
_cell_length_b 6.01606378
_cell_length_c 7.81323200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2RbHoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01606378
_cell_length_b 6.01606378
_cell_length_c 7.81323200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.0080320004833183,
1.7366880001599534,
2.3237411423520014
],
[
-3.3276966365853433e-16,
3.4733760003199077,
5.4894908576480015
],
[
0,
0,
0
],
[
0,
0,
3.906616
],
[
3.0080320004833183,
1.7366880001599534,
5.844946034256002
],
[
-... | [
[
6.016064000966634,
0,
1.7042122304108099e-15
],
[
-3.008032000483317,
5.2100640004798615,
3.683776625821663e-16
],
[
0,
0,
7.813232
]
] | [
19,
19,
37,
67,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.739086 | 3.3969 | 0 | 164 | 164 | [
"Ho",
"K",
"O",
"Rb",
"V"
] |
mp-5334 | mp-5334 | YbSbAu | # generated using pymatgen
data_YbSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70683193
_cell_length_b 4.70683193
_cell_length_c 7.67244000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70683193
_cell_length_b 4.70683193
_cell_length_c 7.67244000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
1.9522293406799989
],
[
0,
0,
5.78844934068
],
[
-5.442621169251234e-16,
2.7174906679872906,
0.2622670165199995
],
[
2.3534160009275884,
1.358745333993645,
4.098487016520002
],
[
2.3534160009275884,
1.358745333993645,
7.191915082800... | [
[
4.706832001855178,
0,
1.3333369895602408e-15
],
[
-2.3534160009275897,
4.076236001980935,
2.8821033285995293e-16
],
[
0,
0,
7.67244
]
] | [
70,
70,
51,
51,
79,
79
] | [
1,
1,
1
] | -0.93629 | 0 | 0 | 186 | 186 | [
"Au",
"Sb",
"Yb"
] |
mp-862316 | mp-862316 | LiBePt2 | # generated using pymatgen
data_LiBePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07150812
_cell_length_b 4.07150812
_cell_length_c 4.07150812
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75798200
_cell_length_b 5.75798200
_cell_length_c 5.75798200
_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,
0
],
[
2.350686309089747,
1.662186229599737,
4.071508120000001
],
[
3.5260294636346203,
2.4932793443996055,
6.10726218
],
[
1.1753431545448736,
0.8310931147998696,
2.0357540600000004
]
] | [
[
3.5260294636346203,
0,
2.0357540600000004
],
[
1.1753431545448727,
3.324372459199474,
2.0357540600000004
],
[
0,
0,
4.07150812
]
] | [
3,
4,
78,
78
] | [
1,
1,
1
] | -0.68418 | 0 | 0 | 225 | 225 | [
"Li",
"Be",
"Pt"
] |
mp-1023959 | mp-1023959 | TeMoS | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36023846
_cell_length_b 3.36023846
_cell_length_c 23.86942000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36023846
_cell_length_b 3.36023846
_cell_length_c 23.86942000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6801190009371565,
0.9700173337943278,
11.20361353482
],
[
1.6801190009371565,
0.9700173337943278,
14.985651525560002
],
[
1.6801190009371565,
0.9700173337943278,
20.278265761000004
],
[
3.9375029156169673e-16,
1.9400346675886557,
13.093785165780002
]... | [
[
3.3602380018743117,
0,
9.51877955248692e-16
],
[
-1.6801190009371554,
2.9100520013829834,
2.0575526372054157e-16
],
[
0,
0,
23.86942
]
] | [
52,
52,
42,
42,
16,
16
] | [
1,
1,
1
] | -0.801107 | 0 | 0.078027 | 156 | 156 | [
"Mo",
"S",
"Te"
] |
mp-19765 | mp-19765 | In2HgTe4 | # generated using pymatgen
data_In2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81043216
_cell_length_b 7.81043216
_cell_length_c 7.81043216
_cell_angle_alpha 131.51840371
_cell_angle_beta 131.51840371
_cell_angle_gamma 70.99072773
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41349600
_cell_length_b 6.41349600
_cell_length_c 12.71792201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5727536899547646,
4.29491197564932,
1.2720115315827507
],
[
2.331170858631875,
2.86327465043288,
-2.633204548784755
],
[
0,
0,
0
],
[
0.37910099817907955,
0.7916553549995854,
5.0558652855482915
],
[
3.002187734798979,
3.3614329006644943,
... | [
[
5.848005195986096,
0,
-2.633204549519766
],
[
-1.185663478722346,
5.726549300865761,
-2.6332045480497444
],
[
0,
0,
7.81043216
]
] | [
49,
49,
80,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.536167 | 1.0161 | 0 | 82 | 82 | [
"In",
"Hg",
"Te"
] |
mp-1216663 | mp-1216663 | TmGaAu | # generated using pymatgen
data_TmGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66669095
_cell_length_b 5.66669095
_cell_length_c 7.01717147
_cell_angle_alpha 52.43578754
_cell_angle_beta 52.43578754
_cell_angle_gamma 46.76764795
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40253400
_cell_length_b 4.49809200
_cell_length_c 7.01717147
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.62123977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3631259570219454,
4.018522581338735,
3.580350575010171
],
[
2.6340455078084952,
1.155358743016462,
5.289866887965675
],
[
2.1275689887229126,
4.100683816769497,
6.477431130622028
],
[
3.869602476107527,
1.0731975075857008,
2.3927863323538174
],
[
... | [
[
4.137520367990735,
0,
1.7645840438394216
],
[
1.859651096839705,
5.173881324355198,
1.3726019679146901
],
[
0,
0,
5.733031451221734
]
] | [
69,
69,
31,
31,
79,
79
] | [
1,
1,
1
] | -0.779234 | 0 | 0 | 12 | 12 | [
"Au",
"Ga",
"Tm"
] |
mp-768358 | mp-768358 | ScInO3 | # generated using pymatgen
data_ScInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46640047
_cell_length_b 3.46640047
_cell_length_c 12.74871100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000893
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46640047
_cell_length_b 3.46640047
_cell_length_c 12.74871100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7332000010579947,
1.0006636672589282,
3.187177750000001
],
[
-1.0904758578387979e-15,
2.001327334517857,
9.56153325
],
[
0,
0,
0
],
[
0,
0,
6.3743555
],
[
0,
0,
9.56153325
],
[
0,
0,
3.18717775
],
[
1.73320000105... | [
[
3.4664000021159893,
0,
9.819512023397588e-16
],
[
-1.7332000010579958,
3.001991001776785,
2.1225581200741904e-16
],
[
0,
0,
12.748711
]
] | [
21,
21,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.909252 | 2.1982 | 0.073646 | 194 | 194 | [
"Sc",
"In",
"O"
] |
mp-12351 | mp-12351 | PrTe3 | # generated using pymatgen
data_PrTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.00476842
_cell_length_b 14.00476842
_cell_length_c 4.40740500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.90424728
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40477200
_cell_length_b 27.66102199
_cell_length_c 4.40740500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.427627948834184,
1.10185125,
8.965196856933858
],
[
2.9223367025574793,
3.3055537499999996,
4.3468783392732435
],
[
0.3395234409704238,
3.3055537499999996,
2.1321342779321983
],
[
4.01044121042124,
1.10185125,
11.1799409182749
],
[
3.4486954752... | [
[
4.349964651391662,
0,
-0.6926932237928998
],
[
1.687405282649413e-15,
4.407405,
2.69875721289802e-16
],
[
0,
0,
14.00476842
]
] | [
59,
59,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.326017 | 0 | 0 | 63 | 63 | [
"Pr",
"Te"
] |
mp-2630 | mp-2630 | SrC2 | # generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48756728
_cell_length_b 4.48756728
_cell_length_c 4.48756728
_cell_angle_alpha 125.21051219
_cell_angle_beta 125.21051219
_cell_angle_gamma 81.18964356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12962400
_cell_length_b 4.12962400
_cell_length_c 6.81509000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
0,
0,
0
],
[
1.0924069173154136,
1.438645576754465,
2.107939853495325
],
[
1.589405816833326,
2.0931684080455786,
-1.4206040343682464
]
] | [
[
3.6665180449950707,
0,
-1.900115730194853
],
[
-0.9847053108463312,
3.531813984800044,
-1.9001157306780683
],
[
0,
0,
4.48756728
]
] | [
38,
6,
6
] | [
1,
1,
1
] | 0.027774 | 1.7674 | 0.061643 | 139 | 139 | [
"Sr",
"C"
] |
mp-1094159 | mp-1094159 | Li3Mg | # generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40384420
_cell_length_b 5.40384420
_cell_length_c 5.40384420
_cell_angle_alpha 133.81234861
_cell_angle_beta 133.81234861
_cell_angle_gamma 67.38124958
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23918600
_cell_length_b 4.23918600
_cell_length_c 8.99248201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.5952269847380514,
1.9172366612759795,
-1.6627698078448576
],
[
0.44310366617727626,
2.875854991913969,
1.039152292249099
],
[
2.7473503032988265,
0.9586183306379897,
1.0391522920611855
],
[
0,
0,
0
]
] | [
[
3.899473621859602,
0,
-1.662769808032771
],
[
-0.709019652383499,
3.834473322551959,
-1.6627698076569444
],
[
0,
0,
5.4038442
]
] | [
3,
3,
3,
12
] | [
1,
1,
1
] | -0.032267 | 0 | 0.001567 | 139 | 139 | [
"Li",
"Mg"
] |
mp-30390 | mp-30390 | HoSnAu | # generated using pymatgen
data_HoSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75061064
_cell_length_b 4.75061064
_cell_length_c 4.75061064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71837800
_cell_length_b 6.71837800
_cell_length_c 6.71837800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.742766331819099,
1.9394286724394367,
4.750610639999999
],
[
0,
0,
0
],
[
1.371383165909549,
0.969714336219717,
2.375305319999999
]
] | [
[
4.11414949772865,
0,
2.3753053200000003
],
[
1.3713831659095488,
3.8788573448788752,
2.37530532
],
[
0,
0,
4.750610639999999
]
] | [
67,
50,
79
] | [
1,
1,
1
] | -0.850539 | 0.0249 | 0 | 216 | 216 | [
"Au",
"Ho",
"Sn"
] |
mp-755865 | mp-755865 | TbNiO3 | # generated using pymatgen
data_TbNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22615600
_cell_length_b 5.57849300
_cell_length_c 7.49186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22615600
_cell_length_b 5.57849300
_cell_length_c 7.49186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10230722985599967,
5.166616126330999,
1.8729657500000003
],
[
2.510770770144,
2.3773696263310002,
1.8729657500000003
],
[
2.715385229856,
3.201123373669,
5.618897250000001
],
[
5.123848770143999,
0.411876873669,
5.618897250000001
],
[
-1.707920... | [
[
5.226156,
0,
3.200097608622367e-16
],
[
-3.415841798257958e-16,
5.578493,
3.415841798257958e-16
],
[
0,
0,
7.491863
]
] | [
65,
65,
65,
65,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.494087 | 0 | 0 | 62 | 62 | [
"Ni",
"O",
"Tb"
] |
mp-1104929 | mp-1104929 | Sc(Fe2Si)2 | # generated using pymatgen
data_Sc(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88188300
_cell_length_b 6.88188300
_cell_length_c 3.76711500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sc(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88188300
_cell_length_b 6.88188300
_cell_length_c 3.76711500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.1069689970141456e-16,
3.4409415,
3.4409415
],
[
1.8835575,
0,
1.1533463316924955e-16
],
[
1.8835574999999998,
4.062981140604,
1.0178442594660004
],
[
1.8835574999999998,
2.818901859396,
5.864038740534
],
[
3.767115,
0.622039640604,
2.4... | [
[
3.767115,
0,
2.306692663384991e-16
],
[
-4.213937994028292e-16,
6.881883,
4.213937994028292e-16
],
[
0,
0,
6.881883
]
] | [
21,
21,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.465992 | 0 | 0 | 136 | 136 | [
"Fe",
"Sc",
"Si"
] |
mp-864913 | mp-864913 | Na3UF8 | # generated using pymatgen
data_Na3UF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72545701
_cell_length_b 6.72545701
_cell_length_c 6.72545701
_cell_angle_alpha 131.72299256
_cell_angle_beta 131.72299256
_cell_angle_gamma 70.66688344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3UF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50066800
_cell_length_b 5.50066800
_cell_length_c 10.97325800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0058192859500443,
2.458713971726325,
4.475992892146265
],
[
0.49888532703812255,
3.6880709575894883,
1.1132643871207204
],
[
3.5127532448619654,
1.2293569858631623,
1.1132643871718089
],
[
0,
0,
0
],
[
4.086131024406636,
1.7144956744803699,... | [
[
5.019687203773887,
0,
-2.249464117802647
],
[
-1.008048631873799,
4.917427943452651,
-2.249464117904824
],
[
0,
0,
6.72545701
]
] | [
11,
11,
11,
92,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.480525 | 0 | 0.01042 | 139 | 139 | [
"F",
"Na",
"U"
] |
mp-757157 | mp-757157 | Mn(CoO2)4 | # generated using pymatgen
data_Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68251300
_cell_length_b 5.69120971
_cell_length_c 5.71390876
_cell_angle_alpha 91.12209479
_cell_angle_beta 119.72168614
_cell_angle_gamma 117.60242095
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68251300
_cell_length_b 5.69120971
_cell_length_c 5.71390876
_cell_angle_alpha 91.12209479
_cell_angle_beta 119.72168614
_cell_angle_gamma 117.60242095
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4674719434393975,
0,
1.448295192285791
],
[
-1.5500044960566568,
2.385759360231795,
2.8012289094313347
],
[
0,
0,
0
],
[
2.4674719434393975,
0,
-1.408659187714209
],
[
0,
0,
2.85695438
],
[
0.1975782871577975,
3.827836377042... | [
[
4.934943886878795,
0,
-2.817318375428418
],
[
-3.1000089921133136,
4.77151872046359,
-0.11145094113733067
],
[
0,
0,
5.71390876
]
] | [
25,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.304106 | 0 | 0.066464 | 2 | 2 | [
"Co",
"Mn",
"O"
] |
mp-30465 | mp-30465 | YBiPd2 | # generated using pymatgen
data_YBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92126379
_cell_length_b 4.92126379
_cell_length_c 4.92126379
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95971800
_cell_length_b 6.95971800
_cell_length_c 6.95971800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.841292973909658,
2.0090975291892117,
4.921263789999999
],
[
0,
0,
0
],
[
1.420646486954827,
1.0045487645946056,
2.4606318949999992
],
[
4.261939460864487,
3.013646293783818,
7.381895685
]
] | [
[
4.261939460864488,
0,
2.4606318949999997
],
[
1.4206464869548285,
4.018195058378424,
2.4606318949999997
],
[
0,
0,
4.92126379
]
] | [
39,
83,
46,
46
] | [
1,
1,
1
] | -0.742448 | 0 | 0.070742 | 225 | 225 | [
"Y",
"Bi",
"Pd"
] |
mp-632684 | mp-632684 | NaPH3NO3 | # generated using pymatgen
data_NaPH3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80625806
_cell_length_b 5.80625806
_cell_length_c 6.14105200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000070
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaPH3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80625806
_cell_length_b 5.80625806
_cell_length_c 6.14105200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.0747817490359997
],
[
0,
0,
0.004255749035999654
],
[
-2.888895788724425e-16,
3.3522446657482385,
1.1812497753560007
],
[
2.9031289992834544,
1.676122332874119,
4.251775775356001
],
[
-0.9776490124116977,
3.252252235735967,
5.1433... | [
[
5.806257998566908,
0,
1.6447790270330261e-15
],
[
-2.9031289992834544,
5.028366998622357,
3.5553076741012605e-16
],
[
0,
0,
6.141052
]
] | [
11,
11,
15,
15,
1,
1,
1,
1,
1,
1,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.70434 | 5.1089 | 0 | 173 | 173 | [
"H",
"N",
"Na",
"O",
"P"
] |
mp-1209520 | mp-1209520 | Rb3CrF6 | # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49843970
_cell_length_b 7.02706608
_cell_length_c 7.04283247
_cell_angle_alpha 77.92041715
_cell_angle_beta 110.81897406
_cell_angle_gamma 127.50488303
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49843970
_cell_length_b 11.14931501
_cell_length_c 7.04283247
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.81897406
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.521416235
],
[
3.4089370698011576,
7.854580962552212e-16,
6.2678670205797165
],
[
-1.122064974111032,
3.247345322450439,
-0.735277480822108
],
[
0,
0,
0
],
[
6.041879113117884,
1.329047514809936,
-0.35228711351971104
],
[
... | [
[
6.817874139602318,
0,
-1.549930898840567
],
[
-2.244129948222064,
6.494690644900878,
-1.470554961644216
],
[
0,
0,
7.04283247
]
] | [
37,
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.0212 | 4.2398 | 0.053669 | 12 | 12 | [
"Cr",
"F",
"Rb"
] |
mp-1111257 | mp-1111257 | K2LiLaCl6 | # generated using pymatgen
data_K2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53488885
_cell_length_b 7.53488885
_cell_length_c 7.53488885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65594200
_cell_length_b 10.65594200
_cell_length_c 10.65594200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1751350529307047,
1.5380527459238624,
3.7674444250000008
],
[
6.525405158792114,
4.614158237771584,
11.302333274999999
],
[
4.3502701058614095,
3.0761054918477235,
7.53488885
],
[
0,
0,
0
],
[
3.30158094333214,
4.559175928210299,
5.7185... | [
[
6.525405158792115,
0,
3.767444424999999
],
[
2.175135052930703,
6.152210983695444,
3.7674444250000003
],
[
0,
0,
7.534888849999998
]
] | [
19,
19,
3,
57,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.435983 | 4.554 | 0.071886 | 225 | 225 | [
"Cl",
"K",
"La",
"Li"
] |
mp-1213089 | mp-1213089 | CsSb4F13 | # generated using pymatgen
data_CsSb4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93045594
_cell_length_b 7.93045594
_cell_length_c 7.93045594
_cell_angle_alpha 101.25314016
_cell_angle_beta 101.25314016
_cell_angle_gamma 127.56867079
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsSb4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06171999
_cell_length_b 10.06171999
_cell_length_c 7.00657600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.142931487895633,
7.69790954160889e-16,
9.47803742706159
],
[
5.437824630084406,
1.9616110443854637,
4.817423621009688
],
[
3.990969833903862,
5.1530993939903205,
7.755776780323477
],
[
0.8665470694034854,
1.9197267440347456,
6.1706144759970325
],
[... | [
[
6.285862975791266,
0,
3.095162974123181
],
[
3.1429314881970014,
7.114710438375783,
1.547581487209985
],
[
0,
0,
7.93045594
]
] | [
55,
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.684556 | 4.8426 | 0.070874 | 87 | 87 | [
"Cs",
"F",
"Sb"
] |
mp-20338 | mp-20338 | CeAl3Ni2 | # generated using pymatgen
data_CeAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27947075
_cell_length_b 5.27947075
_cell_length_c 4.04710200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000935
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27947075
_cell_length_b 5.27947075
_cell_length_c 4.04710200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.0235510000000008,
2.2860776786314667,
1.319868060561113
],
[
2.0235510000000008,
2.2860776786314667,
-1.3198673144388868
],
[
2.0235510000000017,
4.572155357262933,
7.461222257809652e-7
],
[
4.047102000000001,
1.524051785754311... | [
[
4.047102,
0,
2.4781352550614256e-16
],
[
1.750481088744803e-15,
4.572155357262933,
-2.639734628877774
],
[
0,
0,
5.27947075
]
] | [
58,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.608845 | 0 | 0 | 191 | 191 | [
"Ce",
"Al",
"Ni"
] |
mp-1210929 | mp-1210929 | MnAg2SnSe4 | # generated using pymatgen
data_MnAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06468000
_cell_length_b 7.48678300
_cell_length_c 8.39297000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MnAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06468000
_cell_length_b 7.48678300
_cell_length_c 8.39297000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.56073294892,
2.5745699116060003,
3.756789504971383e-16
],
[
0.0283929489199997,
4.912213088394,
4.196485
],
[
3.6461590594799995,
6.186336279682999,
2.0902607855300004
],
[
0.11381905947999992,
1.300446720317,
2.10622421447
],
[
0.1138190594799... | [
[
7.06468,
0,
4.3258688745001616e-16
],
[
-4.584332418430409e-16,
7.486783,
4.584332418430409e-16
],
[
0,
0,
8.39297
]
] | [
25,
25,
47,
47,
47,
47,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.530879 | 0 | 0 | 31 | 31 | [
"Ag",
"Mn",
"Se",
"Sn"
] |
mp-1224856 | mp-1224856 | Ga2Ag2SeS3 | # generated using pymatgen
data_Ga2Ag2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83337000
_cell_length_b 5.87611509
_cell_length_c 6.75300673
_cell_angle_alpha 64.82328088
_cell_angle_beta 64.41123239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ga2Ag2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18130606
_cell_length_b 5.83337000
_cell_length_c 5.87611509
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.14306482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.620013773233873,
1.3485674418296292,
0.8837007262960249
],
[
1.9984193677588231,
2.5374804904110815,
4.25049089863504
],
[
0.5051352595156058,
3.860819709064604,
0.905358686660204
],
[
0.028805973816704692,
0.0252282231761067,
6.663689477765069
],
... | [
[
5.261216158421774,
0,
-2.5194860768144043
],
[
-1.1970860862981871,
5.1813972429876145,
-2.499767201816471
],
[
0,
0,
6.753007593210292
]
] | [
31,
31,
47,
47,
34,
16,
16,
16
] | [
1,
1,
1
] | -0.738429 | 0.7837 | 0.004469 | 5 | 5 | [
"Ag",
"Ga",
"S",
"Se"
] |
mp-757032 | mp-757032 | Cs3ErO3 | # generated using pymatgen
data_Cs3ErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59831074
_cell_length_b 7.59831074
_cell_length_c 7.63076953
_cell_angle_alpha 83.97567282
_cell_angle_beta 83.97567282
_cell_angle_gamma 116.33012335
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3ErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01582200
_cell_length_b 12.91061200
_cell_length_c 7.63076953
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.47664800
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.1683881190745882,
5.308627363448695,
3.0179366027465058
],
[
-0.5855728369993862,
4.954009305364245,
6.833321367746506
],
[
1.4667262137196782,
2.41056661523017,
4.388584578360056
],
[
2.61657593109528,
4.300346258704396,
1.647288627132956
],
[
... | [
[
7.556348491839024,
0,
-0.7974481622534944
],
[
-3.473046347024064,
6.710912873934566,
-0.7974481622534944
],
[
0,
0,
7.63076953
]
] | [
55,
55,
55,
55,
55,
55,
68,
68,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.214675 | 2.2302 | 0.009106 | 12 | 12 | [
"Cs",
"Er",
"O"
] |
mp-1177300 | mp-1177300 | Li4VCr3O8 | # generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95589517
_cell_length_b 5.95589517
_cell_length_c 5.14389560
_cell_angle_alpha 73.25351333
_cell_angle_beta 73.25351333
_cell_angle_gamma 60.13744345
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30876200
_cell_length_b 5.96826400
_cell_length_c 5.14389560
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.44752451
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.697483445794527,
1.2675088494988245,
2.967514943392501
],
[
3.1280415413893814,
3.8185986481891674,
7.4360956152313
],
[
2.6859819816659667,
1.2611613873417098,
5.955481884728217
],
[
3.1395430055179423,
3.8249461103462816,
4.448128673895582
],
[
... | [
[
4.925738002975227,
0,
1.4821494761814593
],
[
0.8997869842086822,
5.086107497687991,
2.96556591244234
],
[
0,
0,
5.95589517
]
] | [
3,
3,
3,
3,
23,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.414916 | 1.9407 | 0.014996 | 12 | 12 | [
"Cr",
"Li",
"O",
"V"
] |
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