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-1103604 | mp-1103604 | La2NCl3 | # generated using pymatgen
data_La2NCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37418182
_cell_length_b 8.37418182
_cell_length_c 8.37418182
_cell_angle_alpha 136.43626434
_cell_angle_beta 130.69405703
_cell_angle_gamma 67.87503338
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2NCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21488200
_cell_length_b 6.98609800
_cell_length_c 13.89522800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.249602691732936,
0.5166942853846649,
5.62957413731064
],
[
2.3570901173256713,
5.724931736995379,
-2.4756231050124975
],
[
0.2254374087854427,
1.6838284185615537,
0.5641514434342495
],
[
4.381255400273163,
4.55779760381849,
2.589799588863893
],
[
... | [
[
5.771159969397961,
0,
-2.3061810156133493
],
[
-1.1644671603393544,
6.241626022380044,
-2.9140497720885086
],
[
0,
0,
8.37418182
]
] | [
57,
57,
57,
57,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.581795 | 3.4562 | 0 | 72 | 72 | [
"Cl",
"La",
"N"
] |
mp-1223237 | mp-1223237 | La2MnSb4 | # generated using pymatgen
data_La2MnSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47777400
_cell_length_b 4.47777400
_cell_length_c 10.23423200
_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_La2MnSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47777400
_cell_length_b 4.47777400
_cell_length_c 10.23423200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.238887,
0,
7.667087479352
],
[
-1.3709228991013103e-16,
2.238887,
2.567144520648
],
[
2.238887,
2.238887,
2.7418457982026205e-16
],
[
2.238887,
0,
1.4452884772720003
],
[
-1.3709228991013103e-16,
2.238887,
8.788943522728
],
[
2.... | [
[
4.477774,
0,
2.7418457982026205e-16
],
[
-2.7418457982026205e-16,
4.477774,
2.7418457982026205e-16
],
[
0,
0,
10.234232
]
] | [
57,
57,
25,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.815409 | 0 | 0.045244 | 115 | 115 | [
"La",
"Mn",
"Sb"
] |
mp-1176552 | mp-1176552 | LiV2O2F3 | # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10950000
_cell_length_b 5.99172635
_cell_length_c 7.65544799
_cell_angle_alpha 79.11234149
_cell_angle_beta 109.49451336
_cell_angle_gamma 64.76197989
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83956403
_cell_length_b 5.10950000
_cell_length_c 7.14644756
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.48078299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.2773750000238222,
2.5216631709468436,
6.154114895605531
],
[
1.2773750000238218,
2.5216631709468436,
2.580891113564555
],
[
3.7565887067554145,
0.5731387354718239,
0.6922963761776861
],
[
3.9076612932554142,
0.5731387354718239,
4.265520158178011
],
... | [
[
5.1095,
0,
-1.3748905092145575e-9
],
[
-2.554749999952356,
5.043326341893687,
-1.9846653355779507
],
[
0,
0,
7.146447564081951
]
] | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.864422 | 1.4793 | 0.076549 | 15 | 15 | [
"F",
"Li",
"O",
"V"
] |
mp-21032 | mp-21032 | BaIn2Pt | # generated using pymatgen
data_BaIn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33951704
_cell_length_b 6.33951704
_cell_length_c 8.15167700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.58532546
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaIn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58656400
_cell_length_b 11.82037799
_cell_length_c 8.15167700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.293281998883749,
5.2867940815041985,
6.113757750000001
],
[
6.811789425330558e-17,
0.6233949149701185,
2.0379192500000007
],
[
-1.1356794483929488e-15,
3.9822144235564374,
3.6162387990630003
],
[
2.29328199888375,
1.9279745729178792,
4.5354382009370005... | [
[
4.586563997767501,
0,
1.2992678367951797e-15
],
[
-2.293281998883752,
5.910188996474317,
3.8818346255880514e-16
],
[
0,
0,
8.151677
]
] | [
56,
56,
49,
49,
49,
49,
78,
78
] | [
1,
1,
1
] | -0.628141 | 0 | 0 | 63 | 63 | [
"Ba",
"In",
"Pt"
] |
mp-1927 | mp-1927 | Dy4Sb3 | # generated using pymatgen
data_Dy4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96572591
_cell_length_b 7.96572591
_cell_length_c 7.96572591
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19802800
_cell_length_b 9.19802800
_cell_length_c 9.19802800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.212530342072707,
5.564265772093044,
-1.7112609662970595
],
[
5.632618809126962,
3.2519939849710844,
1.1509199414974995
],
[
3.212530342072708,
0.9397221978491234,
2.2716019887029413
],
[
-2.669981478060776,
6.503987969942169,
4.926843959625051
],
[... | [
[
7.510158412169283,
0,
-2.655241971177252
],
[
-3.7550792060846425,
6.50398796994217,
-2.655241969411374
],
[
0,
0,
7.96572591
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.072037 | 0 | 0.016936 | 220 | 220 | [
"Dy",
"Sb"
] |
mp-1189367 | mp-1189367 | Nd(P3Ru)4 | # generated using pymatgen
data_Nd(P3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01503960
_cell_length_b 7.01503960
_cell_length_c 7.01503960
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd(P3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10027000
_cell_length_b 8.10027000
_cell_length_c 8.10027000
_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
],
[
-0.23290647290676172,
2.04863497875473,
2.3443654373466427
],
[
3.5398278545163278,
3.679120869559153,
-0.006018904531684325
],
[
-1.174267941081268,
3.679120869559154,
3.675651592623805
],
[
4.481189322690833,
2.0486349787547304... | [
[
6.613842763219132,
0,
-2.3383465343700833
],
[
-3.306921381609567,
5.727755848313883,
-2.3383465328149584
],
[
0,
0,
7.0150396
]
] | [
60,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.657134 | 0 | 0.000486 | 204 | 204 | [
"Nd",
"P",
"Ru"
] |
mp-625367 | mp-625367 | LuHO2 | # generated using pymatgen
data_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56661100
_cell_length_b 4.24658000
_cell_length_c 5.82034056
_cell_angle_alpha 70.43623884
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24658000
_cell_length_b 3.56661100
_cell_length_c 5.82034056
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.56376116
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8311130948859997,
1.3349905970345777,
0.6165645389303696
],
[
2.614418594886,
2.666431932285649,
3.781784657436043
],
[
0.6158788208690003,
3.922990646323021,
2.0510279716573936
],
[
2.3991843208690002,
0.07843188299720567,
2.347321224709018
],
[
... | [
[
3.566611,
0,
2.1839193724768704e-16
],
[
-2.4501646462840607e-16,
4.001422529320227,
-1.4219913636335881
],
[
0,
0,
5.82034056
]
] | [
71,
71,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.052304 | 4.0973 | 0.008521 | 4 | 4 | [
"H",
"Lu",
"O"
] |
mp-557861 | mp-557861 | Li2CaTa2O7 | # generated using pymatgen
data_Li2CaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72038430
_cell_length_b 9.72038430
_cell_length_c 9.72038430
_cell_angle_alpha 156.52319164
_cell_angle_beta 156.52319164
_cell_angle_gamma 33.44213654
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2CaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95510000
_cell_length_b 3.95510000
_cell_length_c 18.61875000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8624903991248978,
0.9671936373446354,
4.0555523571721075
],
[
0.8426998444711775,
2.9015809120339067,
4.055552357016201
],
[
0,
0,
0
],
[
2.265612678251691,
2.365639573708496,
1.1830362875057252
],
[
1.4395775653443827,
1.5031349756700445,
... | [
[
3.8723856764517572,
0,
-0.8046397927499389
],
[
-0.1671954328556823,
3.8687745493785424,
-0.8046397930617513
],
[
0,
0,
9.7203843
]
] | [
3,
3,
20,
73,
73,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.183493 | 2.2013 | 0.026329 | 139 | 139 | [
"Ca",
"Li",
"O",
"Ta"
] |
mp-865379 | mp-865379 | LuSnRu2 | # generated using pymatgen
data_LuSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62976892
_cell_length_b 4.62976892
_cell_length_c 4.62976892
_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_LuSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54748200
_cell_length_b 6.54748200
_cell_length_c 6.54748200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6729983322477624,
1.890095246832726,
4.62976892
],
[
0,
0,
0
],
[
4.009497498371643,
2.8351428702490877,
6.94465338
],
[
1.3364991661238812,
0.9450476234163625,
2.31488446
]
] | [
[
4.009497498371644,
0,
2.3148844600000005
],
[
1.3364991661238803,
3.78019049366545,
2.31488446
],
[
0,
0,
4.629768919999999
]
] | [
71,
50,
44,
44
] | [
1,
1,
1
] | -0.440192 | 0 | 0 | 225 | 225 | [
"Lu",
"Sn",
"Ru"
] |
mp-1403 | mp-1403 | Sm2S3 | # generated using pymatgen
data_Sm2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99617800
_cell_length_b 7.43803400
_cell_length_c 15.49932400
_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_Sm2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99617800
_cell_length_b 7.43803400
_cell_length_c 15.49932400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9990444999999999,
1.065468618364,
12.32878228256
],
[
2.9971334999999995,
6.372565381636,
3.1705417174400004
],
[
0.9990444999999997,
4.784485618364,
10.92020371744
],
[
2.9971335,
2.653548381636,
4.57912028256
],
[
0.9990444999999997,
5.69... | [
[
3.996178,
0,
2.4469532982615356e-16
],
[
-4.554482265024592e-16,
7.438034,
4.554482265024592e-16
],
[
0,
0,
15.499324
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.367298 | 0.7445 | 0 | 62 | 62 | [
"Sm",
"S"
] |
mp-1113743 | mp-1113743 | Rb2AlAgBr6 | # generated using pymatgen
data_Rb2AlAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65804705
_cell_length_b 7.65804705
_cell_length_c 7.65804705
_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_Rb2AlAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83011400
_cell_length_b 10.83011400
_cell_length_c 10.83011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.210687762892159,
1.5631923082271642,
3.8290235249999984
],
[
6.632063288676479,
4.689576924681495,
11.487070575
],
[
0,
0,
0
],
[
4.421375525784319,
3.1263846164543287,
7.6580470499999995
],
[
3.2487338874602756,
4.784750325175596,
5.62... | [
[
6.632063288676479,
0,
3.829023525000001
],
[
2.2106877628921584,
6.252769232908659,
3.8290235250000006
],
[
0,
0,
7.6580470499999995
]
] | [
37,
37,
13,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.526987 | 1.4966 | 0.077477 | 225 | 225 | [
"Ag",
"Al",
"Br",
"Rb"
] |
mp-1220158 | mp-1220158 | NdMnFeGe2 | # generated using pymatgen
data_NdMnFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14148420
_cell_length_b 6.14148420
_cell_length_c 6.14148420
_cell_angle_alpha 142.21691516
_cell_angle_beta 142.21691516
_cell_angle_gamma 54.50218933
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NdMnFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97695200
_cell_length_b 3.97695200
_cell_length_c 10.91966200
_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
],
[
0.6101953075714541,
2.80262640210537,
1.7830934872384838
],
[
2.7118825526938,
0.9342088007017902,
1.7830934871427297
],
[
2.06923924721272,
2.32758122694851,
-0.09481851725730217
],
[
1.2528386130525337,
1.4092539758586504,
... | [
[
3.7627261752549725,
0,
-1.2876486129051468
],
[
-0.44064831498971874,
3.73683520280716,
-1.2876486127136393
],
[
0,
0,
6.1414842
]
] | [
60,
25,
26,
32,
32
] | [
1,
1,
1
] | -0.467757 | 0 | 0 | 119 | 119 | [
"Fe",
"Ge",
"Mn",
"Nd"
] |
mp-772801 | mp-772801 | LuBiO3 | # generated using pymatgen
data_LuBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10858163
_cell_length_b 6.10858163
_cell_length_c 6.10858144
_cell_angle_alpha 57.68195007
_cell_angle_beta 57.68195007
_cell_angle_gamma 57.68194838
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89331803
_cell_length_b 5.89331803
_cell_length_c 15.21970191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.950236099440004,
4.1364620207183185,
7.520616656860128
],
[
1.0104965142640279,
0.7024730419881623,
4.273604868094181
],
[
4.4633888094897545,
3.1028412966488994,
4.1120246819870605
],
[
2.4973438042142777,
1.7360937660575801,
7.682196842967248
],
... | [
[
5.162322348015772,
0,
2.842820042477154
],
[
1.7984102656882597,
4.83893506270648,
2.8428200424771544
],
[
0,
0,
6.10858144
]
] | [
71,
71,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.824058 | 2.4498 | 0.058845 | 148 | 148 | [
"Bi",
"Lu",
"O"
] |
mp-1057315 | mp-1057315 | Eu | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88193069
_cell_length_b 3.88193069
_cell_length_c 6.41947400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.00332812
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
... | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82291200
_cell_length_b 6.75743201
_cell_length_c 6.41947400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
_... | [
[
-3.8740506997798084e-16,
1.0165204968882564,
1.6048684999999996
],
[
1.9114560021007008,
2.362195506861848,
4.814605500000001
]
] | [
[
3.822912004201403,
0,
1.0829428331044222e-15
],
[
-1.9114560021007019,
3.378716003750104,
2.3769969970101876e-16
],
[
0,
0,
6.419474
]
] | [
63,
63
] | [
1,
1,
1
] | 0 | 0 | 0 | 63 | 63 | [
"Eu"
] |
mp-2093 | mp-2093 | Pr3Al | # generated using pymatgen
data_Pr3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93178600
_cell_length_b 4.93178600
_cell_length_c 4.93178600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pr3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93178600
_cell_length_b 4.93178600
_cell_length_c 4.93178600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.5099239847449321e-16,
2.465893,
2.465893
],
[
2.465893,
2.465893,
3.0198479694898643e-16
],
[
2.465893,
0,
2.465893
],
[
0,
0,
0
]
] | [
[
4.931786,
0,
3.0198479694898643e-16
],
[
-3.0198479694898643e-16,
4.931786,
3.0198479694898643e-16
],
[
0,
0,
4.931786
]
] | [
59,
59,
59,
13
] | [
1,
1,
1
] | -0.160069 | 0 | 0.033169 | 221 | 221 | [
"Pr",
"Al"
] |
mp-8886 | mp-8886 | Tc2As3 | # generated using pymatgen
data_Tc2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66784000
_cell_length_b 6.69945282
_cell_length_c 8.06568567
_cell_angle_alpha 95.70182793
_cell_angle_beta 101.62995640
_cell_angle_gamma 104.46533912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tc2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66784000
_cell_length_b 6.69945282
_cell_length_c 8.06568567
_cell_angle_alpha 95.70182793
_cell_angle_beta 101.62995640
_cell_angle_gamma 104.46533912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.191861372663358,
2.72909112413564,
-0.3691448736830467
],
[
-0.5064649259378327,
3.676654664117145,
6.4250596715572215
],
[
1.6147496095684242,
2.7457973091514036,
0.29132674674956677
],
[
3.0706468371571005,
3.659948479101382,
5.7645880511246075
],
... | [
[
6.530949141953597,
0,
-1.344170216459052
],
[
-1.8455526952280723,
6.405745788252785,
-0.665600655666774
],
[
0,
0,
8.06568567
]
] | [
43,
43,
43,
43,
43,
43,
43,
43,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.280092 | 0 | 0 | 2 | 2 | [
"As",
"Tc"
] |
mp-9085 | mp-9085 | CsTbS2 | # generated using pymatgen
data_CsTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40948752
_cell_length_b 8.40948752
_cell_length_c 8.40948750
_cell_angle_alpha 28.40653000
_cell_angle_beta 28.40653000
_cell_angle_gamma 28.40653042
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12674797
_cell_length_b 4.12674797
_cell_length_c 24.19473447
_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
],
[
2.93638018195284,
1.7677530281972782,
5.217293454709248
],
[
4.537529567568084,
2.7316733994126894,
7.3006160416931065
],
[
1.3352307963375956,
0.8038326569818663,
3.133970867725389
]
] | [
[
4.000598905368415,
0,
1.012549704709248
],
[
1.872161458537265,
3.5355060563945555,
1.012549704709248
],
[
0,
0,
8.4094875
]
] | [
55,
65,
16,
16
] | [
1,
1,
1
] | -2.06887 | 2.2489 | 0.002268 | 166 | 166 | [
"Cs",
"Tb",
"S"
] |
mp-1114467 | mp-1114467 | Rb2AlTlCl6 | # generated using pymatgen
data_Rb2AlTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64598522
_cell_length_b 7.64598522
_cell_length_c 7.64598522
_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_Rb2AlTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81305600
_cell_length_b 10.81305600
_cell_length_c 10.81305600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2072058124934495,
1.5607301974884815,
3.8229926099999996
],
[
6.621617437480349,
4.682190592465445,
11.468977829999998
],
[
0,
0,
0
],
[
4.4144116249869,
3.1214603949769644,
7.64598522
],
[
3.1660513327336037,
4.886908451009614,
5.48376... | [
[
6.62161743748035,
0,
3.822992609999999
],
[
2.207205812493448,
6.242920789953926,
3.8229926100000005
],
[
0,
0,
7.645985219999998
]
] | [
37,
37,
13,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.963408 | 3.8855 | 0.061445 | 225 | 225 | [
"Al",
"Cl",
"Rb",
"Tl"
] |
mp-1225620 | mp-1225620 | ErFeCo | # generated using pymatgen
data_ErFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05660206
_cell_length_b 5.05660206
_cell_length_c 5.05660206
_cell_angle_alpha 123.69368536
_cell_angle_beta 119.06817436
_cell_angle_gamma 87.67299747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77171400
_cell_length_b 5.12765400
_cell_length_c 7.29484801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.211805547622994,
1.5600146316988526,
7.2993782616970995
],
[
1.3866576278426948,
2.634971416604487,
2.465411943384907
],
[
2.1035850569123387,
2.0189080089841383e-16,
3.6540201532313303
],
[
1.3912930616410109,
4.194986048303339,
4.985050928875895
],... | [
[
4.207170113824678,
0,
2.2514382459495588
],
[
1.3912930616410109,
4.194986048303339,
2.456749898619344
],
[
0,
0,
5.056602060513102
]
] | [
68,
68,
26,
26,
27,
27
] | [
1,
1,
1
] | -0.180634 | 0 | 0.001595 | 74 | 74 | [
"Co",
"Er",
"Fe"
] |
mp-999339 | mp-999339 | NdNi | # generated using pymatgen
data_NdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63003577
_cell_length_b 5.63003577
_cell_length_c 4.30519000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.46985683
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80775400
_cell_length_b 10.59670801
_cell_length_c 4.30519000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.089710585447218,
3.2288924999999997,
2.9684085822456012
],
[
0.4937175635065528,
1.0762975,
1.3739807914477877
],
[
2.0546660320471126,
3.2288924999999997,
0.08795335889091524
],
[
1.5287621169066574,
1.0762975,
4.254436014802474
]
] | [
[
3.5834281489537694,
0,
-1.2876463963066116
],
[
6.923273550161358e-16,
4.30519,
2.6361685766105967e-16
],
[
0,
0,
5.63003577
]
] | [
60,
60,
28,
28
] | [
1,
1,
1
] | -0.313907 | 0 | 0 | 63 | 63 | [
"Nd",
"Ni"
] |
mp-1227955 | mp-1227955 | BaBiO3 | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43647442
_cell_length_b 4.43647442
_cell_length_c 4.43647433
_cell_angle_alpha 90.07361203
_cell_angle_beta 90.07361203
_cell_angle_gamma 90.07362282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27815167
_cell_length_b 6.27815167
_cell_length_c 7.67431977
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2210893897711688,
2.218233543240575,
2.218237165
],
[
0,
0,
0
],
[
2.2182973626455,
0.04817559609209881,
4.391086689415945
],
[
0.05102964649271905,
2.218233543240575,
0.045387640584055
],
[
4.393941160175288,
4.388291490389053,
2.21823... | [
[
4.43647075848978,
0,
0.005699857843474122
],
[
0.005708021052557477,
4.436467086481151,
-0.005699857843474564
],
[
0,
0,
4.43647433
]
] | [
56,
83,
8,
8,
8
] | [
1,
1,
1
] | -2.210579 | 0 | 0.022849 | 155 | 155 | [
"Ba",
"Bi",
"O"
] |
mp-865581 | mp-865581 | Li2DyTl | # generated using pymatgen
data_Li2DyTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85141720
_cell_length_b 4.85141720
_cell_length_c 4.85141720
_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_Li2DyTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86094000
_cell_length_b 6.86094000
_cell_length_c 6.86094000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.40048351318559,
0.9902913891134905,
2.425708599999999
],
[
4.201450539556769,
2.970874167340472,
7.2771257999999985
],
[
2.800967026371179,
1.9805827782269818,
4.851417199999998
],
[
0,
0,
0
]
] | [
[
4.20145053955677,
0,
2.425708599999999
],
[
1.4004835131855893,
3.961165556453962,
2.425708599999999
],
[
0,
0,
4.851417199999999
]
] | [
3,
3,
66,
81
] | [
1,
1,
1
] | -0.22698 | 0 | 0 | 225 | 225 | [
"Dy",
"Li",
"Tl"
] |
mp-1208402 | mp-1208402 | UPbI6 | # generated using pymatgen
data_UPbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76578964
_cell_length_b 7.76578964
_cell_length_c 14.34737500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UPbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76578964
_cell_length_b 7.76578964
_cell_length_c 14.34737500
_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,
7.1736875
],
[
0,
0,
0
],
[
1.636994613793312e-15,
4.4835806690957325,
3.5868437500000008
],
[
3.882895001938796,
2.2417903345478662,
10.760531250000001
],
[
1.3276394590629126,
2.111995157758213,
5.449348235625001
],
[
2.55... | [
[
7.7657900038775916,
0,
2.1998692668967176e-15
],
[
-3.8828950019387936,
6.725371003643597,
4.755174712738839e-16
],
[
0,
0,
14.347375
]
] | [
92,
92,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.018514 | 0 | 0.045647 | 163 | 163 | [
"I",
"Pb",
"U"
] |
mp-1185435 | mp-1185435 | LiYbAu2 | # generated using pymatgen
data_LiYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85606855
_cell_length_b 4.85606855
_cell_length_c 4.85606855
_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_LiYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86751800
_cell_length_b 6.86751800
_cell_length_c 6.86751800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.803652484545775,
1.9824816839128296,
4.85606855
],
[
0,
0,
0
],
[
1.4018262422728875,
0.9912408419564137,
2.428034274999999
],
[
4.205478726818663,
2.973722525869245,
7.284102825
]
] | [
[
4.205478726818664,
0,
2.428034275
],
[
1.401826242272888,
3.96496336782566,
2.4280342750000004
],
[
0,
0,
4.85606855
]
] | [
3,
70,
79,
79
] | [
1,
1,
1
] | -0.734897 | 0 | 0.013835 | 225 | 225 | [
"Au",
"Li",
"Yb"
] |
mp-554518 | mp-554518 | EuCO3 | # generated using pymatgen
data_EuCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17417800
_cell_length_b 6.07244900
_cell_length_c 8.49990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17417800
_cell_length_b 6.07244900
_cell_length_c 8.49990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
1.2935445,
1.55260376032,
7.787534629473
],
[
3.8806335,
1.48362073968,
3.537583129473
],
[
3.8806334999999996,
4.5198452396799995,
0.7123683705270004
],
[
1.2935444999999999,
4.58882826032,
4.962319870527001
],
[
1.2935444999999999,
2.510532... | [
[
5.174178,
0,
3.168270262959327e-16
],
[
-3.718302615417773e-16,
6.072449,
3.718302615417773e-16
],
[
0,
0,
8.499903
]
] | [
63,
63,
63,
63,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.62202 | 0.3334 | 0 | 62 | 62 | [
"C",
"Eu",
"O"
] |
mp-1187956 | mp-1187956 | Yb2TlSn | # generated using pymatgen
data_Yb2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42464180
_cell_length_b 5.42464180
_cell_length_c 5.42464180
_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_Yb2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67160200
_cell_length_b 7.67160200
_cell_length_c 7.67160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.697877605230944,
3.321901111843218,
8.1369627
],
[
1.5659592017436492,
1.1073003706144045,
2.712320900000001
],
[
0,
0,
0
],
[
3.1319184034872958,
2.214600741228812,
5.4246418
]
] | [
[
4.697877605230944,
0,
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],
[
1.5659592017436477,
4.429201482457624,
2.7123209
],
[
0,
0,
5.424641799999999
]
] | [
70,
70,
81,
50
] | [
1,
1,
1
] | -0.574152 | 0 | 0 | 225 | 225 | [
"Sn",
"Tl",
"Yb"
] |
mp-1114344 | mp-1114344 | Rb2TiHgF6 | # generated using pymatgen
data_Rb2TiHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86239353
_cell_length_b 6.86239353
_cell_length_c 6.86239353
_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_Rb2TiHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70489000
_cell_length_b 9.70489000
_cell_length_c 9.70489000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.943007127745969,
4.202340640669161,
10.293590295000001
],
[
1.9810023759153228,
1.4007802135563863,
3.431196765
],
[
0,
0,
0
],
[
3.962004751830646,
2.8015604271127734,
6.86239353
],
[
1.5459742541643182,
1.093168878659404,
6.86239353
... | [
[
5.943007127745969,
0,
3.431196765000001
],
[
1.981002375915323,
5.603120854225548,
3.4311967650000006
],
[
0,
0,
6.86239353
]
] | [
37,
37,
22,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.088057 | 2.3093 | 0.034177 | 225 | 225 | [
"F",
"Hg",
"Rb",
"Ti"
] |
mp-1208332 | mp-1208332 | TbHfF7 | # generated using pymatgen
data_TbHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69586900
_cell_length_b 6.11162482
_cell_length_c 8.27737493
_cell_angle_alpha 101.78950451
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11162482
_cell_length_b 5.69586900
_cell_length_c 8.27737493
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.78950451
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9734951730899994,
3.928748737655527,
4.856541909469387
],
[
1.1255606730899999,
2.053950330627633,
2.172125769489028
],
[
4.030077935736,
4.852800539548135,
0.8416624247889488
],
[
1.1821434357360001,
1.129898528735026,
6.187005254169465
],
[
5... | [
[
5.695869,
0,
3.487713869606318e-16
],
[
-3.6633466321174125e-16,
5.982699068283161,
-1.2487072510415866
],
[
0,
0,
8.27737493
]
] | [
65,
65,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.324183 | 6.8555 | 0 | 4 | 4 | [
"F",
"Hf",
"Tb"
] |
mp-756034 | mp-756034 | NaSmO2 | # generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97379101
_cell_length_b 5.97379101
_cell_length_c 5.97379069
_cell_angle_alpha 34.40254655
_cell_angle_beta 34.40254655
_cell_angle_gamma 34.40254842
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53324986
_cell_length_b 3.53324986
_cell_length_c 16.84410986
_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
],
[
2.4505424325251144,
1.5053061526022982,
4.0317804455700195
],
[
3.733984625050953,
2.2936921863539212,
5.859765385773529
],
[
1.167100239999276,
0.7169201188506757,
2.203795505366508
]
] | [
[
3.375213877910956,
0,
1.0448851005700188
],
[
1.5258709871392728,
3.0106123052045968,
1.0448851005700188
],
[
0,
0,
5.97379069
]
] | [
11,
62,
8,
8
] | [
1,
1,
1
] | -3.025116 | 4.0559 | 0.024989 | 166 | 166 | [
"Na",
"Sm",
"O"
] |
mp-1189925 | mp-1189925 | HoB2Os | # generated using pymatgen
data_HoB2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31705400
_cell_length_b 5.89538000
_cell_length_c 6.36278200
_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_HoB2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31705400
_cell_length_b 5.89538000
_cell_length_c 6.36278200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3292635,
0.0607813678,
2.131640137294
],
[
1.3292634999999997,
3.0084713678000004,
1.0497508627060002
],
[
3.9877904999999996,
5.8345986322,
4.231141862706001
],
[
3.9877905,
2.8869086322000004,
5.313031137294001
],
[
0.43853466275799985,
2... | [
[
5.317054,
0,
3.255756580996815e-16
],
[
-3.6098791233786616e-16,
5.89538,
3.6098791233786616e-16
],
[
0,
0,
6.362782
]
] | [
67,
67,
67,
67,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.590985 | 0 | 0 | 62 | 62 | [
"B",
"Ho",
"Os"
] |
mp-14815 | mp-14815 | TaTe5Pt | # generated using pymatgen
data_TaTe5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45494326
_cell_length_b 7.45494326
_cell_length_c 15.67169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.60453028
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TaTe5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78293200
_cell_length_b 14.42200199
_cell_length_c 15.67169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.2103996321173411e-15,
7.11555618810914,
3.917922749999999
],
[
1.8914659993297345,
0.09544480920038907,
11.75376825
],
[
1.8914659993297336,
4.951520366814555,
3.9179227499999993
],
[
-1.2190581832173353e-15,
2.259480630494974,
11.75376825
],
[
... | [
[
3.7829319986594694,
0,
1.071617419278122e-15
],
[
-1.891465999329736,
7.211000997309529,
4.564836200592068e-16
],
[
0,
0,
15.671691
]
] | [
73,
73,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
78,
78
] | [
1,
1,
1
] | -0.669175 | 0 | 0 | 63 | 63 | [
"Ta",
"Te",
"Pt"
] |
mp-20670 | mp-20670 | Yb(MnGe)2 | # generated using pymatgen
data_Yb(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13092687
_cell_length_b 6.13092687
_cell_length_c 6.13092687
_cell_angle_alpha 142.19822200
_cell_angle_beta 142.19822200
_cell_angle_gamma 54.53032514
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97200800
_cell_length_b 3.97200800
_cell_length_c 10.89951201
_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
],
[
2.7082427928406885,
0.9329814987292792,
1.7788025511399521
],
[
0.6090510726759263,
2.798944496187838,
1.7788025511101164
],
[
2.0624743841831075,
2.3202652765237985,
-0.10723713276507525
],
[
1.2548194813335078,
1.41166071839331... | [
[
3.7578386529230694,
0,
-1.2866608838451294
],
[
-0.4405447874064548,
3.7319259949171175,
-1.2866608839048013
],
[
0,
0,
6.13092687
]
] | [
70,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.405584 | 0 | 0 | 139 | 139 | [
"Ge",
"Mn",
"Yb"
] |
mp-22360 | mp-22360 | U2Co2Sn | # generated using pymatgen
data_U2Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35524000
_cell_length_b 7.35524000
_cell_length_c 3.38660700
_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_U2Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35524000
_cell_length_b 7.35524000
_cell_length_c 3.38660700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6933034999999996,
2.46145313172,
6.139073131720001
],
[
1.6933034999999996,
6.139073131720001,
4.893786868280001
],
[
1.6933035,
1.21616686828,
2.4614531317200004
],
[
1.6933034999999999,
4.893786868280001,
1.2161668682800004
],
[
3.386607,
... | [
[
3.386607,
0,
2.0736987112600103e-16
],
[
-4.503785561480289e-16,
7.35524,
4.503785561480289e-16
],
[
0,
0,
7.35524
]
] | [
92,
92,
92,
92,
27,
27,
27,
27,
50,
50
] | [
1,
1,
1
] | -0.188141 | 0 | 0.037263 | 127 | 127 | [
"Co",
"Sn",
"U"
] |
mp-773238 | mp-773238 | Mn(CoO2)4 | # generated using pymatgen
data_Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75604322
_cell_length_b 5.75604322
_cell_length_c 5.97888574
_cell_angle_alpha 59.75485228
_cell_angle_beta 59.75485228
_cell_angle_gamma 59.96139317
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97169800
_cell_length_b 5.75268400
_cell_length_c 5.97888574
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.55685537
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5044957011054665,
0,
7.263414445219591
],
[
3.3934741618172053,
2.380967989511546,
5.6894139997603865
],
[
0,
0,
0
],
[
0.8889784607117389,
2.380967989511546,
7.199353017363396
],
[
3.3934741618172053,
2.380967989511546,
8.6138651540345... | [
[
5.008991402210933,
0,
2.8290242733423816
],
[
1.7779569214234778,
4.761935979023092,
2.7009014176299937
],
[
0,
0,
5.8489023085484
]
] | [
25,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.301463 | 0 | 0.069106 | 12 | 12 | [
"Co",
"Mn",
"O"
] |
mp-1219712 | mp-1219712 | PrZnAgAs2 | # generated using pymatgen
data_PrZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34984228
_cell_length_b 4.34984228
_cell_length_c 6.98600700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000429
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34984228
_cell_length_b 4.34984228
_cell_length_c 6.98600700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0.09898473318299991
],
[
2.831127185301818e-16,
2.511382665572549,
4.371109649865001
],
[
2.174920998970874,
1.2556913327862742,
2.5294864285530005
],
[
2.174920998970874,
1.2556913327862742,
5.24383657434
],
[
2.831127185301818e-16,
2.... | [
[
4.349841997941749,
0,
1.2322099518980892e-15
],
[
-2.174920998970875,
3.7670739983588226,
2.6635102124989123e-16
],
[
0,
0,
6.986007
]
] | [
59,
30,
47,
33,
33
] | [
1,
1,
1
] | -0.633196 | 0.0656 | 0.026764 | 156 | 156 | [
"Ag",
"As",
"Pr",
"Zn"
] |
mp-1114629 | mp-1114629 | Rb3NdCl6 | # generated using pymatgen
data_Rb3NdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27695357
_cell_length_b 8.27695357
_cell_length_c 8.27695357
_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_Rb3NdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70537999
_cell_length_b 11.70537999
_cell_length_c 11.70537999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3893506858547666,
1.6895260726006334,
4.138476785000001
],
[
7.1680520575643,
5.0685782178019005,
12.415430355
],
[
4.778701371709534,
3.379052145201268,
8.27695357
],
[
0,
0,
0
],
[
3.5038824280772087,
5.181918384856241,
6.068902389177... | [
[
7.1680520575643,
0,
4.138476785000001
],
[
2.3893506858547666,
6.7581042904025335,
4.138476785
],
[
0,
0,
8.276953569999998
]
] | [
37,
37,
37,
60,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.422248 | 4.5413 | 0.069531 | 225 | 225 | [
"Cl",
"Nd",
"Rb"
] |
mp-1111618 | mp-1111618 | K2NaScI6 | # generated using pymatgen
data_K2NaScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50677035
_cell_length_b 8.50677035
_cell_length_c 8.50677035
_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_K2NaScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.03039000
_cell_length_b 12.03039000
_cell_length_c 12.03039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4556930757534143,
1.7364372263780887,
4.253385175000002
],
[
7.367079227260242,
5.209311679134267,
12.760155524999998
],
[
4.911386151506827,
3.4728744527561783,
8.50677035
],
[
0,
0,
0
],
[
3.634843219937931,
5.278178779532421,
6.29573... | [
[
7.367079227260241,
0,
4.253385174999999
],
[
2.4556930757534157,
6.945748905512355,
4.253385174999999
],
[
0,
0,
8.50677035
]
] | [
19,
19,
11,
21,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.52153 | 2.1975 | 0.031961 | 225 | 225 | [
"I",
"K",
"Na",
"Sc"
] |
mp-1228144 | mp-1228144 | BaEuFeCuO5 | # generated using pymatgen
data_BaEuFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93039000
_cell_length_b 3.93039000
_cell_length_c 7.88102200
_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_BaEuFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93039000
_cell_length_b 3.93039000
_cell_length_c 7.88102200
_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,
0.19356578134199998
],
[
0,
0,
3.9360345795039997
],
[
1.9651949999999998,
1.965195,
5.90103343783
],
[
1.9651949999999998,
1.965195,
2.1795360392100003
],
[
-1.2033348832251915e-16,
1.965195,
5.422095849868
],
[
1.965195,
... | [
[
3.93039,
0,
2.406669766450383e-16
],
[
-2.406669766450383e-16,
3.93039,
2.406669766450383e-16
],
[
0,
0,
7.881022
]
] | [
56,
63,
26,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.258015 | 0 | 0.006596 | 99 | 99 | [
"Ba",
"Cu",
"Eu",
"Fe",
"O"
] |
mp-1071948 | mp-1071948 | TmS2 | # generated using pymatgen
data_TmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81373700
_cell_length_b 3.81373700
_cell_length_c 7.86373600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | # generated using pymatgen
data_TmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81373700
_cell_length_b 3.81373700
_cell_length_c 7.86373600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | [
[
-1.1676202024599575e-16,
1.9068685,
5.708946516224
],
[
1.9068685,
0,
2.154789483776
],
[
0,
0,
0
],
[
1.9068684999999999,
1.9068685,
2.335240404919915e-16
],
[
-1.1676202024599575e-16,
1.9068685,
2.9049663069680003
],
[
1.9068685... | [
[
3.813737,
0,
2.335240404919915e-16
],
[
-2.335240404919915e-16,
3.813737,
2.335240404919915e-16
],
[
0,
0,
7.863736
]
] | [
69,
69,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.965819 | 0 | 0.048288 | 129 | 129 | [
"S",
"Tm"
] |
mp-1188784 | mp-1188784 | Li2CdSnS4 | # generated using pymatgen
data_Li2CdSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57568400
_cell_length_b 7.04438600
_cell_length_c 8.07699300
_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_Li2CdSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57568400
_cell_length_b 7.04438600
_cell_length_c 8.07699300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2845467180319996,
2.339250392178,
6.030597976527001
],
[
1.2845467180319996,
2.339250392178,
2.0463950234730004
],
[
4.572388718031999,
4.705135607822,
6.084891523473
],
[
4.572388718031999,
4.705135607822,
1.9921014765270004
],
[
1.28322500554... | [
[
6.575684,
0,
4.026445181402232e-16
],
[
-4.3134423834292135e-16,
7.044386,
4.3134423834292135e-16
],
[
0,
0,
8.076993
]
] | [
3,
3,
3,
3,
48,
48,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.109052 | 1.9446 | 0 | 31 | 31 | [
"Cd",
"Li",
"S",
"Sn"
] |
mp-1103125 | mp-1103125 | Dy5S7 | # generated using pymatgen
data_Dy5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70366502
_cell_length_b 6.70366502
_cell_length_c 11.61370186
_cell_angle_alpha 76.02798992
_cell_angle_beta 76.02798992
_cell_angle_gamma 33.06267540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.85312800
_cell_length_b 3.81491800
_cell_length_c 11.61370186
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.58752343
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9074590003312772,
4.824336904823726,
5.466486748237439
],
[
-2.4065481320721163e-16,
1.3950606199976265,
4.528629528398854
],
[
1.9074590003312764,
2.4791886801393384,
8.78720094054133
],
[
5.1465382408973704e-17,
3.74020884468... | [
[
3.8149180006625527,
0,
2.3359635592605077e-16
],
[
-1.9074590003312755,
6.219397524821353,
-1.6185855833637077
],
[
0,
0,
11.61370186
]
] | [
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.361726 | 0 | 0 | 12 | 12 | [
"Dy",
"S"
] |
mp-1114 | mp-1114 | VP | # generated using pymatgen
data_VP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15012005
_cell_length_b 3.15012005
_cell_length_c 6.23821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000100
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP
... | # generated using pymatgen
data_VP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15012005
_cell_length_b 3.15012005
_cell_length_c 6.23821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP
... | [
[
0,
0,
0
],
[
0,
0,
3.119109
],
[
1.5750600011929763,
0.9093613340052322,
4.678663500000001
],
[
-7.086968050327882e-16,
1.818722668010465,
1.5595545000000004
]
] | [
[
3.1501200023859526,
0,
8.92356370288828e-16
],
[
-1.5750600011929774,
2.728084002015697,
1.9288922180812e-16
],
[
0,
0,
6.238218
]
] | [
23,
23,
15,
15
] | [
1,
1,
1
] | -0.814903 | 0 | 0 | 194 | 194 | [
"V",
"P"
] |
mp-976414 | mp-976414 | Li3Zn | # generated using pymatgen
data_Li3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04176228
_cell_length_b 5.04176228
_cell_length_c 5.04176228
_cell_angle_alpha 133.38941797
_cell_angle_beta 133.38941797
_cell_angle_gamma 68.04324897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98934800
_cell_length_b 3.98934800
_cell_length_c 8.35749200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.577917582897373,
0.900054914316651,
0.9425741316965673
],
[
0.40603974457731784,
2.7001647429499522,
0.9425741317755787
],
[
1.4919786637373451,
1.800109828633302,
-1.5783070082639274
],
[
0,
0,
0
]
] | [
[
3.6638565020574,
0,
-1.5783070083429387
],
[
-0.6798991745827095,
3.600219657266603,
-1.5783070081849158
],
[
0,
0,
5.04176228
]
] | [
3,
3,
3,
30
] | [
1,
1,
1
] | -0.099183 | 0 | 0.010154 | 139 | 139 | [
"Li",
"Zn"
] |
mp-1029294 | mp-1029294 | LiSn2N3 | # generated using pymatgen
data_LiSn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04332664
_cell_length_b 6.04332664
_cell_length_c 5.54641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.61420105
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98713600
_cell_length_b 10.49958999
_cell_length_c 5.54641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.03264065816000145,
1.775480228879554,
5.030902193279286
],
[
2.805848658160001,
3.4255023558502544,
4.09001717985987
],
[
0.04902477102400219,
5.1263016757956725,
-0.9814039109536699
],
[
0.04902477102400155,
3.455205167391647,
2.1313348507792274
],
... | [
[
5.546416,
0,
3.396200300569833e-16
],
[
1.9912319127560724e-15,
5.200982584729808,
-2.965733906860845
],
[
0,
0,
6.043326640000001
]
] | [
3,
3,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.197715 | 0.8466 | 0.070392 | 36 | 36 | [
"Li",
"Sn",
"N"
] |
mp-1220758 | mp-1220758 | Nb12IrAu3 | # generated using pymatgen
data_Nb12IrAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22285700
_cell_length_b 5.23924800
_cell_length_c 10.49004200
_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_Nb12IrAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22285700
_cell_length_b 5.23924800
_cell_length_c 10.49004200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6114285,
0,
3.9631903178100005
],
[
2.6114285,
0,
9.16824425779
],
[
3.9124265101290003,
2.619624,
3.999727374549158e-16
],
[
3.9408754122080003,
2.619624,
5.245021
],
[
-2.41772785616509e-16,
3.948449230992,
2.6486411946220008
],
[... | [
[
5.222857,
0,
3.1980775537271742e-16
],
[
-3.208114146569586e-16,
5.239248,
3.208114146569586e-16
],
[
0,
0,
10.490042
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
77,
79,
79,
79
] | [
1,
1,
1
] | -0.15768 | 0 | 0.012121 | 47 | 47 | [
"Au",
"Ir",
"Nb"
] |
mp-37070 | mp-37070 | Pr2SmS4 | # generated using pymatgen
data_Pr2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43968723
_cell_length_b 7.43968723
_cell_length_c 7.43968723
_cell_angle_alpha 109.58923928
_cell_angle_beta 109.58923928
_cell_angle_gamma 109.23544030
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57809400
_cell_length_b 8.57809400
_cell_length_c 8.61559000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.80757941447099,
2.279565715557337,
2.4742577615873937
],
[
-2.1982805660748648,
5.318986669633785,
1.2672498811510775
],
[
0.8657883317604651,
3.03470985159763,
2.4927550669130296
],
[
3.5034235324269525,
1.524421579517043,
-1.245585853210143
],
[
... | [
[
7.009081387874357,
0,
-2.49433842985049
],
[
-3.519826031582585,
6.078841908152897,
-2.4510103719288305
],
[
0,
0,
7.43968723
]
] | [
59,
59,
59,
59,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.296756 | 0 | 0.037794 | 122 | 122 | [
"Pr",
"S",
"Sm"
] |
mp-866139 | mp-866139 | TiBe2Ir | # generated using pymatgen
data_TiBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01720232
_cell_length_b 4.01720232
_cell_length_c 4.01720232
_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_TiBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68118200
_cell_length_b 5.68118200
_cell_length_c 5.68118200
_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
],
[
1.1596664204205946,
0.8200079897937322,
2.0086011600000004
],
[
3.4789992612617837,
2.4600239693811967,
6.02580348
],
[
2.319332840841189,
1.640015979587464,
4.01720232
]
] | [
[
3.4789992612617837,
0,
2.0086011600000004
],
[
1.1596664204205946,
3.280031959174929,
2.0086011600000004
],
[
0,
0,
4.01720232
]
] | [
22,
4,
4,
77
] | [
1,
1,
1
] | -0.561819 | 0 | 0 | 225 | 225 | [
"Ti",
"Be",
"Ir"
] |
mp-983556 | mp-983556 | Er2MgTl | # generated using pymatgen
data_Er2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30190079
_cell_length_b 5.30190079
_cell_length_c 5.30190079
_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_Er2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49802000
_cell_length_b 7.49802000
_cell_length_c 7.49802000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.591580772484784,
3.2467379005897574,
7.952851184999998
],
[
1.5305269241615949,
1.0822459668632525,
2.6509503949999997
],
[
3.0610538483231897,
2.164491933726505,
5.301900789999999
],
[
0,
0,
0
]
] | [
[
4.591580772484785,
0,
2.6509503949999997
],
[
1.530526924161594,
4.32898386745301,
2.6509503949999993
],
[
0,
0,
5.3019007899999995
]
] | [
68,
68,
12,
81
] | [
1,
1,
1
] | -0.208143 | 0 | 0.017701 | 225 | 225 | [
"Er",
"Mg",
"Tl"
] |
mp-558808 | mp-558808 | LiAl(SiO3)2 | # generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03859700
_cell_length_b 7.70105302
_cell_length_c 8.70549208
_cell_angle_alpha 114.10120662
_cell_angle_beta 90.06845489
_cell_angle_gamma 90.14604722
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03859700
_cell_length_b 7.70105302
_cell_length_c 8.70549208
_cell_angle_alpha 114.10120662
_cell_angle_beta 90.06845489
_cell_angle_gamma 90.14604722
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8236547815019866,
0.7576658612913725,
2.1893854682303253
],
[
4.378429922876115,
6.532926983449936,
3.3472636297519704
],
[
1.8095409063634584,
6.401935939951514,
4.93987019880084
],
[
4.412857650748558,
6.573523381228372,
0.3530233676443964
],
[
... | [
[
5.038593403804731,
0,
0.006019928941738941
],
[
0.023387214917437768,
7.029679268993351,
-3.144722568067747
],
[
0,
0,
8.70549208
]
] | [
3,
3,
13,
13,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.204652 | 4.9282 | 0.023579 | 1 | 1 | [
"Al",
"Li",
"O",
"Si"
] |
mp-541180 | mp-541180 | Te3Pt2 | # generated using pymatgen
data_Te3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.69118088
_cell_length_b 17.69118088
_cell_length_c 17.69118122
_cell_angle_alpha 13.18044610
_cell_angle_beta 13.18044610
_cell_angle_gamma 13.18044562
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06075009
_cell_length_b 4.06075009
_cell_length_c 52.60543593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.22298878791905546,
0.1298882408702974,
15.761060885492526
],
[
5.8009674462181104,
3.378992567144868,
2.8622064342655884
],
[
0.8587872486510626,
0.500233065752258,
10.257790747296795
],
[
5.165168985486103,
3.008647742262908,
8.365476572461315
],
... | [
[
4.033918188203636,
0,
0.466043049879055
],
[
1.99003804593353,
3.5088808080151654,
0.466043049879055
],
[
0,
0,
17.69118122
]
] | [
52,
52,
52,
52,
52,
52,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.630204 | 0 | 0.007587 | 166 | 166 | [
"Pt",
"Te"
] |
mp-754531 | mp-754531 | Al2O3 | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37093200
_cell_length_b 5.37987600
_cell_length_c 5.48333668
_cell_angle_alpha 61.69094786
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37987600
_cell_length_b 8.37093200
_cell_length_c 5.48333668
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.30905214
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1962011384610642,
3.5368848967559945,
4.5413226902520005
],
[
4.496375138706023,
1.1231133964591293,
8.015075309748001
],
[
0.9572266329652791,
3.5741776664355807,
7.06222049112
],
[
0.522127366299845,
3.6671368344550137,
2.8767544911200003
],
[
... | [
[
5.379876,
0,
3.294223961604833e-16
],
[
-2.6003480004899173,
4.82754300059373,
3.3575753569046373e-16
],
[
0,
0,
8.370932
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.350097 | 4.3738 | 0.076454 | 14 | 14 | [
"Al",
"O"
] |
mp-1105857 | mp-1105857 | BiPO4 | # generated using pymatgen
data_BiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11644238
_cell_length_b 7.11644238
_cell_length_c 6.48114100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000357
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11644238
_cell_length_b 7.11644238
_cell_length_c 6.48114100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.080192327047001,
3.142351162093246,
1.8142375503820982
],
[
3.2405705000000014,
3.020668501848382,
5.372458732800263
],
[
5.400948672953002,
6.163019663941626,
-0.07025313516835636
],
[
4.3207606666666685,
3.3296083515624484,
1.922350554686727
],
[... | [
[
6.481141,
0,
3.968554290236338e-16
],
[
2.3595544176238202e-15,
6.163019663941627,
-3.5582208059929967
],
[
0,
0,
7.11644238
]
] | [
83,
83,
83,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.404105 | 4.2122 | 0.008186 | 152 | 152 | [
"Bi",
"O",
"P"
] |
mp-1205576 | mp-1205576 | Ba2NdUO6 | # generated using pymatgen
data_Ba2NdUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34963363
_cell_length_b 6.34963363
_cell_length_c 6.34963363
_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_Ba2NdUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97973800
_cell_length_b 8.97973800
_cell_length_c 8.97973800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.832981342768,
1.296113537259677,
3.1748168150000002
],
[
5.498944028303999,
3.888340611779029,
9.524450444999998
],
[
0,
0,
0
],
[
3.6659626855359995,
2.592227074519353,
6.349633629999998
],
[
5.425595446891794,
3.836475332472047,
6.349... | [
[
5.498944028304,
0,
3.1748168149999985
],
[
1.8329813427679988,
5.1844541490387055,
3.1748168149999985
],
[
0,
0,
6.349633629999999
]
] | [
56,
56,
60,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.558937 | 0.898 | 0 | 225 | 225 | [
"Ba",
"Nd",
"O",
"U"
] |
mp-1227782 | mp-1227782 | BaSrEuCu3O7 | # generated using pymatgen
data_BaSrEuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80814700
_cell_length_b 3.91469800
_cell_length_c 11.77830300
_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_BaSrEuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80814700
_cell_length_b 3.91469800
_cell_length_c 11.77830300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9040734999999998,
1.957349,
9.676983074982001
],
[
1.9040734999999998,
1.957349,
2.129740970157
],
[
1.9040734999999998,
1.957349,
5.85063644919
],
[
0,
0,
7.667486800152
],
[
0,
0,
4.032325588656
],
[
0,
0,
0.0458647118... | [
[
3.808147,
0,
2.3318175171162977e-16
],
[
-2.3970611876642725e-16,
3.914698,
2.3970611876642725e-16
],
[
0,
0,
11.778303
]
] | [
56,
38,
63,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.053324 | 0 | 0.037538 | 25 | 25 | [
"Ba",
"Cu",
"Eu",
"O",
"Sr"
] |
mp-1215524 | mp-1215524 | ZnCdAu2 | # generated using pymatgen
data_ZnCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21227500
_cell_length_b 3.21227500
_cell_length_c 6.97354800
_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_ZnCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21227500
_cell_length_b 3.21227500
_cell_length_c 6.97354800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6061375,
1.6061375,
3.486774
],
[
1.6061375,
1.6061375,
1.966951148365532e-16
],
[
0,
0,
5.041840336260001
],
[
0,
0,
1.9317076637400001
]
] | [
[
3.212275,
0,
1.966951148365532e-16
],
[
-1.966951148365532e-16,
3.212275,
1.966951148365532e-16
],
[
0,
0,
6.973548
]
] | [
30,
48,
79,
79
] | [
1,
1,
1
] | -0.201061 | 0 | 0 | 123 | 123 | [
"Au",
"Cd",
"Zn"
] |
mp-756095 | mp-756095 | NaCu3O4 | # generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45593045
_cell_length_b 6.07642507
_cell_length_c 3.51214668
_cell_angle_alpha 89.93013701
_cell_angle_beta 89.98105662
_cell_angle_gamma 63.07823603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83589240
_cell_length_b 5.45593045
_cell_length_c 3.51214668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06881580
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7396527156827675,
0.03307193013816737,
0.011078395757616726
],
[
3.5109395534601013,
3.689895043470196,
1.2681810597276924
],
[
3.4825767682713535,
1.170228891526602,
2.3303313842617026
],
[
0.033127694418475545,
2.429690976104966,
4.817602584583321
... | [
[
3.5121451752954633,
0,
0.0032510742562418845
],
[
0.004059614899572925,
4.881465703050535,
-2.436894167727727
],
[
0,
0,
6.055487505033359
]
] | [
11,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.088633 | 0 | 0.060075 | 8 | 8 | [
"Na",
"Cu",
"O"
] |
mp-11715 | mp-11715 | MgSn(BO3)2 | # generated using pymatgen
data_MgSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75690081
_cell_length_b 5.75690081
_cell_length_c 5.75690104
_cell_angle_alpha 48.93614889
_cell_angle_beta 48.93614889
_cell_angle_gamma 48.93615897
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MgSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76885759
_cell_length_b 4.76885759
_cell_length_c 15.16743770
_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
],
[
3.0307270840250404,
1.992434724954161,
4.853645266333766
],
[
4.560613870224208,
2.9981998346332213,
7.248552428049562
],
[
1.5008402978258721,
0.9866696152751001,
2.4587381046179715
],
[
4.049583836072772,
1.8396229512890765,
... | [
[
4.340576510628958,
0,
1.9751947463337665
],
[
1.7208776574211229,
3.984869449908322,
1.9751947463337665
],
[
0,
0,
5.75690104
]
] | [
12,
50,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.715067 | 3.6661 | 0 | 148 | 148 | [
"B",
"Mg",
"O",
"Sn"
] |
mp-975882 | mp-975882 | Li3Cu | # generated using pymatgen
data_Li3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82938873
_cell_length_b 4.82938873
_cell_length_c 4.82938873
_cell_angle_alpha 132.31516095
_cell_angle_beta 132.31516095
_cell_angle_gamma 69.73171759
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90429600
_cell_length_b 3.90429600
_cell_length_c 7.92495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.5039625898403055,
0.8755832585549012,
0.836489741840311
],
[
0.3696759522252121,
2.6267497756647034,
0.8364897417220747
],
[
1.436819271032759,
1.751166517109802,
-1.578204623218807
],
[
0,
0,
0
]
] | [
[
3.5711059086478523,
0,
-1.578204623100571
],
[
-0.6974673665823344,
3.5023330342196046,
-1.578204623337043
],
[
0,
0,
4.82938873
]
] | [
3,
3,
3,
29
] | [
1,
1,
1
] | 0.010372 | 0 | 0.021931 | 139 | 139 | [
"Li",
"Cu"
] |
mp-865429 | mp-865429 | YbYRh2 | # generated using pymatgen
data_YbYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79833894
_cell_length_b 4.79833894
_cell_length_c 4.79833894
_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_YbYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78587601
_cell_length_b 6.78587601
_cell_length_c 6.78587601
_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
],
[
2.770322278672063,
1.9589136693211835,
4.798338939999999
],
[
4.155483418008095,
2.938370503981776,
7.197508409999999
],
[
1.3851611393360317,
0.979456834660592,
2.3991694699999995
]
] | [
[
4.155483418008095,
0,
2.3991694699999995
],
[
1.3851611393360315,
3.917827338642368,
2.39916947
],
[
0,
0,
4.79833894
]
] | [
70,
39,
45,
45
] | [
1,
1,
1
] | -0.756024 | 0 | 0 | 225 | 225 | [
"Rh",
"Y",
"Yb"
] |
mp-1095566 | mp-1095566 | LaCo4B | # generated using pymatgen
data_LaCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12253573
_cell_length_b 5.12253573
_cell_length_c 6.83388700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999656
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12253573
_cell_length_b 5.12253573
_cell_length_c 6.83388700
_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
],
[
0,
0,
3.4169435
],
[
1.1933073785663196e-15,
2.957497331390042,
3.416943500000001
],
[
2.561267998174612,
1.4787486656950213,
3.416943500000001
],
[
8.881784197001252e-16,
4.436245997085064,
1.4378019875910022
],
[
1.... | [
[
5.122535996349223,
0,
1.4510963470959235e-15
],
[
-2.5612679981746105,
4.436245997085064,
3.1366484926312253e-16
],
[
0,
0,
6.833887
]
] | [
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.208043 | 0 | 0.019442 | 191 | 191 | [
"B",
"Co",
"La"
] |
mp-2060 | mp-2060 | LuTl3 | # generated using pymatgen
data_LuTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75721400
_cell_length_b 4.75721400
_cell_length_c 4.75721400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75721400
_cell_length_b 4.75721400
_cell_length_c 4.75721400
_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,
0
],
[
-1.4564767244897442e-16,
2.378607,
2.378607
],
[
2.378607,
2.378607,
2.9129534489794883e-16
],
[
2.378607,
0,
2.378607
]
] | [
[
4.757214,
0,
2.9129534489794883e-16
],
[
-2.9129534489794883e-16,
4.757214,
2.9129534489794883e-16
],
[
0,
0,
4.757214
]
] | [
71,
81,
81,
81
] | [
1,
1,
1
] | -0.143003 | 0 | 0 | 221 | 221 | [
"Lu",
"Tl"
] |
mp-862831 | mp-862831 | PaTiTc2 | # generated using pymatgen
data_PaTiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64172893
_cell_length_b 4.64172893
_cell_length_c 4.64172893
_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_PaTiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56439601
_cell_length_b 6.56439601
_cell_length_c 6.56439601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.679903447240774,
1.8949779004691554,
4.641728929999999
],
[
0,
0,
0
],
[
1.3399517236203864,
0.9474889502345772,
2.3208644649999997
],
[
4.0198551708611605,
2.842466850703734,
6.962593395
]
] | [
[
4.0198551708611605,
0,
2.3208644649999997
],
[
1.3399517236203862,
3.7899558009383125,
2.3208644649999997
],
[
0,
0,
4.64172893
]
] | [
91,
22,
43,
43
] | [
1,
1,
1
] | -0.343223 | 0 | 0 | 225 | 225 | [
"Pa",
"Ti",
"Tc"
] |
mp-608014 | mp-608014 | K2Ge2Pb2O7 | # generated using pymatgen
data_K2Ge2Pb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88560213
_cell_length_b 5.88560213
_cell_length_c 8.10864400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000147
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Ge2Pb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88560213
_cell_length_b 5.88560213
_cell_length_c 8.10864400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
9.664268644894242e-16,
3.398053999265703,
0.645675104432001
],
[
2.942800999613779,
1.6990269996328513,
7.462968895568001
],
[
0,
0,
5.8596061742279995
],
[
0,
0,
2.249037825772001
],
[
2.942800999613779,
1.6990269996328513,
3.09565323716... | [
[
5.885601999227558,
0,
1.6672553531349222e-15
],
[
-2.9428009996137776,
5.097080998898554,
3.603891904779672e-16
],
[
0,
0,
8.108644
]
] | [
19,
19,
32,
32,
82,
82,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.978629 | 3.3341 | 0 | 147 | 147 | [
"Ge",
"K",
"O",
"Pb"
] |
mp-1071028 | mp-1071028 | LaAsIr | # generated using pymatgen
data_LaAsIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06575723
_cell_length_b 8.06575723
_cell_length_c 8.06575723
_cell_angle_alpha 149.51426779
_cell_angle_beta 149.51426779
_cell_angle_gamma 43.65487541
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAsIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24115400
_cell_length_b 4.24115400
_cell_length_c 14.97501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9919782252891327,
1.019061675723772,
2.9140788240509803
],
[
3.7870803006931824,
4.079552032480386,
5.831911032056394
],
[
1.0866231247878293,
3.374525231936505,
3.9876439136090003
],
[
2.1855725936473216,
2.3543617796843006,
-0.04523470144601936
],
... | [
[
4.091950481982527,
0,
-1.115046407159647
],
[
-0.30384739345544237,
4.080653809008818,
-1.1150464069395671
],
[
0,
0,
8.06575723
]
] | [
57,
57,
33,
33,
77,
77
] | [
1,
1,
1
] | -1.04168 | 0 | 0.002356 | 109 | 109 | [
"As",
"Ir",
"La"
] |
mp-1100867 | mp-1100867 | YPaO4 | # generated using pymatgen
data_YPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60920138
_cell_length_b 6.60920138
_cell_length_c 6.60920138
_cell_angle_alpha 131.74294091
_cell_angle_beta 131.74294091
_cell_angle_gamma 70.63532801
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40348400
_cell_length_b 5.40348400
_cell_length_c 10.78567999
_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
],
[
3.4511911177927557,
1.2077786116469007,
1.0957378019473967
],
[
1.970996623893036,
2.4155572232938014,
-2.2088628883595396
],
[
0.4908021299933161,
3.623335834940702,
1.0957378013335257
],
[
0.9946443531506939,
4.173058685589012,... | [
[
4.931385611692475,
0,
-2.208862887745667
],
[
-0.9893923639064034,
4.831114446587602,
-2.2088628889734108
],
[
0,
0,
6.60920138
]
] | [
39,
39,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.169195 | 2.8022 | 0 | 141 | 141 | [
"O",
"Pa",
"Y"
] |
mp-2740 | mp-2740 | ErCo5 | # generated using pymatgen
data_ErCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89432200
_cell_length_b 4.89432184
_cell_length_c 3.94934900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000109
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89432192
_cell_length_b 4.89432192
_cell_length_c 3.94934900
_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
],
[
1.0818532414853348e-15,
2.8257380931640346,
1.0709042633762014e-7
],
[
5.409266207426674e-16,
1.412869046582017,
2.4471609735452136
],
[
1.974674500000001,
2.119303569873026,
1.2235805403178197
],
[
1.974674500000001,
2.119303569... | [
[
3.949349,
0,
2.4182788057829003e-16
],
[
1.622779862228002e-15,
4.238607139746052,
-2.447160759364361
],
[
0,
0,
4.89432184
]
] | [
68,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.124127 | 0 | 0.024626 | 191 | 191 | [
"Er",
"Co"
] |
mp-8145 | mp-8145 | RbScO2 | # generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72278848
_cell_length_b 6.72278848
_cell_length_c 6.72278907
_cell_angle_alpha 28.29447306
_cell_angle_beta 28.29447306
_cell_angle_gamma 28.29447055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28629421
_cell_length_b 3.28629421
_cell_length_c 19.34848309
_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
],
[
2.339353316427834,
1.4078582614065231,
4.1646131761429235
],
[
3.637357540167717,
2.1890168648975012,
5.737803150157042
],
[
1.0413490926879518,
0.6266996579155454,
2.591423202128806
]
] | [
[
3.18662374381124,
0,
0.8032186411429237
],
[
1.4920828890444287,
2.8157165228130467,
0.8032186411429237
],
[
0,
0,
6.72278907
]
] | [
37,
21,
8,
8
] | [
1,
1,
1
] | -2.998033 | 3.3909 | 0.002543 | 166 | 166 | [
"Rb",
"Sc",
"O"
] |
mp-560411 | mp-560411 | CdSb6(S2I)4 | # generated using pymatgen
data_CdSb6(S2I)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56550300
_cell_length_b 9.09708709
_cell_length_c 9.14643213
_cell_angle_alpha 91.23752597
_cell_angle_beta 108.74808649
_cell_angle_gamma 95.49657589
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CdSb6(S2I)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56550300
_cell_length_b 9.09708709
_cell_length_c 9.14643213
_cell_angle_alpha 91.23752597
_cell_angle_beta 108.74808649
_cell_angle_gamma 95.49657589
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.1038833256591207,
5.823830458588305,
0.633510536805805
],
[
0.7865459811292901,
8.395699245324662,
3.219144079484716
],
[
5.07331367022153,
3.2174330863737373,
5.884837789550411
],
[
1.1967279681859915,
2.679107213643152,
6... | [
[
7.164083948147228,
0,
-2.431611981157404
],
[
-0.9868869522665774,
9.041263544962042,
-0.1964718224863816
],
[
0,
0,
9.14643213
]
] | [
48,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.618722 | 1.7386 | 0.002185 | 2 | 2 | [
"Cd",
"I",
"S",
"Sb"
] |
mp-1105268 | mp-1105268 | Ba3Rh(CN)3 | # generated using pymatgen
data_Ba3Rh(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29294127
_cell_length_b 9.29294127
_cell_length_c 5.90090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999477
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3Rh(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29294127
_cell_length_b 9.29294127
_cell_length_c 5.90090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4752270000000014,
5.001044133179468,
3.5390303673552026
],
[
1.4752270000000003,
0.5643686931667189,
3.1923947700258504
],
[
1.475227000000001,
2.4825108134837945,
7.2079860329987016
],
[
4.425681000000001,
3.046879506650511,
1.1074395330245541
],
... | [
[
5.900908,
0,
3.613264047131505e-16
],
[
3.0812028538807294e-15,
8.047923639829976,
-4.646471369620242
],
[
0,
0,
9.29294127
]
] | [
56,
56,
56,
56,
56,
56,
45,
45,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.687144 | 0.6683 | 0 | 176 | 176 | [
"Ba",
"C",
"N",
"Rh"
] |
mp-1080533 | mp-1080533 | U(SiAu)2 | # generated using pymatgen
data_U(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37307800
_cell_length_b 4.37307800
_cell_length_c 9.97423400
_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_U(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37307800
_cell_length_b 4.37307800
_cell_length_c 9.97423400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3388689937804272e-16,
2.186539,
2.5595380579099998
],
[
2.186539,
0,
7.414695942089999
],
[
0,
0,
4.987117
],
[
2.186539,
2.186539,
4.987117
],
[
-1.3388689937804272e-16,
2.186539,
8.628141302062
],
[
2.186539,
0,
1.346... | [
[
4.373078,
0,
2.6777379875608544e-16
],
[
-2.6777379875608544e-16,
4.373078,
2.6777379875608544e-16
],
[
0,
0,
9.974234
]
] | [
92,
92,
14,
14,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.150298 | 0 | 0.072686 | 129 | 129 | [
"Au",
"Si",
"U"
] |
mp-1113385 | mp-1113385 | Rb2HgSbCl6 | # generated using pymatgen
data_Rb2HgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83300082
_cell_length_b 7.83300082
_cell_length_c 7.83300082
_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_Rb2HgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.07753599
_cell_length_b 11.07753599
_cell_length_c 11.07753599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2611925659947767,
1.5989045969835194,
3.916500410000001
],
[
6.783577697984336,
4.796713790950554,
11.74950123
],
[
4.522385131989557,
3.197809193967036,
7.83300082
],
[
0,
0,
0
],
[
3.340541180676461,
4.8691889385226235,
5.785987049707... | [
[
6.783577697984337,
0,
3.9165004100000003
],
[
2.2611925659947794,
6.395618387934072,
3.91650041
],
[
0,
0,
7.833000819999998
]
] | [
37,
37,
80,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.561409 | 0 | 0.038308 | 225 | 225 | [
"Cl",
"Hg",
"Rb",
"Sb"
] |
mp-1220108 | mp-1220108 | NiH6(BrN)2 | # generated using pymatgen
data_NiH6(BrN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91046696
_cell_length_b 6.01622056
_cell_length_c 6.01622056
_cell_angle_alpha 88.41377808
_cell_angle_beta 87.82761900
_cell_angle_gamma 92.17238100
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NiH6(BrN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38963517
_cell_length_b 8.62517600
_cell_length_c 3.91046696
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.11642564
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.674362453851059,
5.977598872709509,
-0.2821098552397889
],
[
0.7572474892301869,
1.1182300445267201,
2.1936178435190152
],
[
2.9601409587129255,
3.7569313297218665,
4.674744385641579
],
[
3.0845387144702183,
1.4743615732548467,
1.8350263637360789
],
... | [
[
3.907656526431972,
0,
-0.14823061993142667
],
[
-0.2345328752278666,
6.009340207686509,
-0.16653655840779216
],
[
0,
0,
6.01622056
]
] | [
28,
1,
1,
1,
1,
1,
1,
35,
35,
7,
7
] | [
1,
1,
1
] | -0.595516 | 0.5768 | 0.030324 | 5 | 5 | [
"Br",
"H",
"N",
"Ni"
] |
mp-1188160 | mp-1188160 | Dy5Ir3 | # generated using pymatgen
data_Dy5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23142300
_cell_length_b 8.32625941
_cell_length_c 8.33009222
_cell_angle_alpha 119.98478007
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32817581
_cell_length_b 8.32817581
_cell_length_c 6.23142300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1157115,
2.403952599376902,
4.166323443618034
],
[
3.1157114999999997,
4.807905198753804,
0.002554667236069594
],
[
-2.943992856128883e-16,
4.807905198753804,
0.002554667236069594
],
[
-1.4719964280644416e-16,
2.403952599376902,
4.166323443618034
],
... | [
[
6.231423,
0,
3.815646115541599e-16
],
[
-4.415989284193325e-16,
7.2118577981307075,
-4.161214109145895
],
[
0,
0,
8.33009222
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.775321 | 0 | 0.038783 | 193 | 193 | [
"Dy",
"Ir"
] |
mp-1189833 | mp-1189833 | YbSiPd2 | # generated using pymatgen
data_YbSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57160000
_cell_length_b 6.91883200
_cell_length_c 7.33918600
_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_YbSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57160000
_cell_length_b 6.91883200
_cell_length_c 7.33918600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0390440235999994,
5.189124,
0.16461060279400044
],
[
0.7467559763999997,
5.189124,
3.8342036027940005
],
[
3.5325559764,
1.729708,
7.174575397206
],
[
4.824844023600001,
1.729708,
3.5049823972060006
],
[
3.5196298643999993,
5.189124,
2.... | [
[
5.5716,
0,
3.4116210530646967e-16
],
[
-4.23656273131914e-16,
6.918832,
4.23656273131914e-16
],
[
0,
0,
7.339186
]
] | [
70,
70,
70,
70,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.916097 | 0 | 0 | 62 | 62 | [
"Pd",
"Si",
"Yb"
] |
mp-983126 | mp-983126 | HoTmZn2 | # generated using pymatgen
data_HoTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00933253
_cell_length_b 5.00933253
_cell_length_c 5.00933253
_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_HoTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08426600
_cell_length_b 7.08426600
_cell_length_c 7.08426600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.892139484655849,
2.045051441737519,
5.009332529999999
],
[
0,
0,
0
],
[
4.338209226983773,
3.0675771626062778,
7.513998794999999
],
[
1.4460697423279245,
1.022525720868759,
2.504666265
]
] | [
[
4.338209226983774,
0,
2.5046662649999996
],
[
1.4460697423279238,
4.090102883475036,
2.5046662649999996
],
[
0,
0,
5.00933253
]
] | [
67,
69,
30,
30
] | [
1,
1,
1
] | -0.353675 | 0 | 0.00035 | 225 | 225 | [
"Ho",
"Tm",
"Zn"
] |
mp-1229118 | mp-1229118 | Ag6SnSb | # generated using pymatgen
data_Ag6SnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87038300
_cell_length_b 5.27840800
_cell_length_c 6.14467500
_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_Ag6SnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87038300
_cell_length_b 5.27840800
_cell_length_c 6.14467500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4351915,
0.84090317848,
4.619259431250001
],
[
2.4351915,
0.84090317848,
1.5254155687500002
],
[
-2.7209760506183187e-16,
4.443691115696,
4.62031631535
],
[
-2.7209760506183187e-16,
4.443691115696,
1.5243586846500004
],
[
-1.0597967422756289e-1... | [
[
4.870383,
0,
2.982249475785842e-16
],
[
-3.232092730896891e-16,
5.278408,
3.232092730896891e-16
],
[
0,
0,
6.144675
]
] | [
47,
47,
47,
47,
47,
47,
50,
51
] | [
1,
1,
1
] | -0.026203 | 0 | 0 | 25 | 25 | [
"Ag",
"Sb",
"Sn"
] |
mp-1214381 | mp-1214381 | BaPrCuTe3 | # generated using pymatgen
data_BaPrCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89252463
_cell_length_b 7.89252463
_cell_length_c 11.81531600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.66905489
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaPrCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52688800
_cell_length_b 15.12200599
_cell_length_c 11.81531600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2634439984014025,
3.7409423301854274,
8.861487
],
[
-1.897271427237502e-15,
3.8200606655326195,
2.9538290000000003
],
[
0,
0,
0
],
[
0,
0,
5.907658
],
[
-3.4295580857910405e-15,
7.028058138561864,
8.861487
],
[
2.263443998401404... | [
[
4.526887996802809,
0,
1.2823630015591028e-15
],
[
-2.263443998401408,
7.561002995718047,
4.832777512660574e-16
],
[
0,
0,
11.815316
]
] | [
56,
56,
59,
59,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.45879 | 0.5658 | 0 | 63 | 63 | [
"Ba",
"Cu",
"Pr",
"Te"
] |
mp-1025678 | mp-1025678 | Te6MoW2 | # generated using pymatgen
data_Te6MoW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55422736
_cell_length_b 3.55422736
_cell_length_c 32.58380100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998809
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te6MoW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55422736
_cell_length_b 3.55422736
_cell_length_c 32.58380100
_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,
19.46132682327
],
[
1.7771139999152608,
1.0260169999608384,
30.628381934388003
],
[
1.7771139999152608,
1.0260169999608384,
15.556875117042003
],
[
1.7771139999152608,
1.0260169999608384,
27.001413877476
],
[
1.7771139999152608,
1.02601... | [
[
3.5542279998305215,
0,
1.0068308492074698e-15
],
[
-1.7771139999152612,
3.078050999882515,
2.1763365799329738e-16
],
[
0,
0,
32.583801
]
] | [
52,
52,
52,
52,
52,
52,
42,
74,
74
] | [
1,
1,
1
] | -0.426391 | 1.2196 | 0.017315 | 156 | 156 | [
"Mo",
"Te",
"W"
] |
mp-13031 | mp-13031 | MgSe | # generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24300273
_cell_length_b 4.24300273
_cell_length_c 4.24300273
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00051201
_cell_length_b 6.00051201
_cell_length_c 6.00051201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
3.674548152506725,
2.5982979164340056,
6.364504094999999
]
] | [
[
3.6745481525067256,
0,
2.1215013649999994
],
[
1.2248493841689079,
3.464397221912008,
2.1215013649999994
],
[
0,
0,
4.24300273
]
] | [
12,
34
] | [
1,
1,
1
] | -1.484204 | 2.5473 | 0.005187 | 216 | 216 | [
"Mg",
"Se"
] |
mp-997021 | mp-997021 | AgPbO2 | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57167600
_cell_length_b 6.47803000
_cell_length_c 6.84445609
_cell_angle_alpha 69.43106204
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47803000
_cell_length_b 3.57167600
_cell_length_c 6.84445609
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.56893796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.785838,
0,
3.4222280449999998
],
[
3.571676,
3.0325282595117944,
2.284251540195367
],
[
1.7858379999999998,
3.0325282595117944,
5.706479585195368
],
[
0,
0,
0
],
[
3.571676,
2.542247285683484,
0.24689190744801193
],
[
3.571676,
... | [
[
3.571676,
0,
2.187020790495711e-16
],
[
-3.713776026335013e-16,
6.065056519023589,
-2.2759530096092653
],
[
0,
0,
6.84445609
]
] | [
47,
47,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.986182 | 0.2146 | 0.044326 | 10 | 10 | [
"Ag",
"O",
"Pb"
] |
mp-761024 | mp-761024 | Na2Cd2O3 | # generated using pymatgen
data_Na2Cd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94339600
_cell_length_b 6.25901400
_cell_length_c 6.60110429
_cell_angle_alpha 63.97137928
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2Cd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25901400
_cell_length_b 5.94339600
_cell_length_c 6.60110429
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.02862072
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.079594561568,
4.88638344340419,
-1.525585716654246
],
[
4.8354994384320005,
2.0742868270910564,
-0.15229525809523428
],
[
1.1078965615680005,
3.5499064055352108,
4.006818630977209
],
[
1.8638014384319999,
0.7378097892220767,
5.380109089536221
],
[
... | [
[
5.943396,
0,
3.639280443732591e-16
],
[
-3.4438251200609816e-16,
5.624193232626267,
-2.746580917118024
],
[
0,
0,
6.60110429
]
] | [
11,
11,
11,
11,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.434427 | 0.3837 | 0.006259 | 14 | 14 | [
"Cd",
"Na",
"O"
] |
mp-1103493 | mp-1103493 | Tm(Mo3S4)2 | # generated using pymatgen
data_Tm(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48547920
_cell_length_b 6.48547920
_cell_length_c 6.48547958
_cell_angle_alpha 89.63848426
_cell_angle_beta 89.63848426
_cell_angle_gamma 89.63849046
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14287189
_cell_length_b 9.14287189
_cell_length_c 11.30383395
_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
],
[
3.7806465974593597,
2.857680923422785,
5.085232447773233
],
[
5.066950488526389,
3.762654829351842,
2.913358126831661
],
[
2.889358592381525,
5.0432593149211336,
3.8126576418044693
],
[
2.745366185704762,
3.6275417011906463,
... | [
[
6.485350101917711,
0,
0.04092076720398606
],
[
0.04066268124640985,
6.4852226246134315,
0.04092076720398606
],
[
0,
0,
6.48547958
]
] | [
69,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.151855 | 0 | 0.025495 | 148 | 148 | [
"Mo",
"S",
"Tm"
] |
mp-1178523 | mp-1178523 | BaLaCl5 | # generated using pymatgen
data_BaLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81522857
_cell_length_b 7.81522857
_cell_length_c 10.80592217
_cell_angle_alpha 69.86561971
_cell_angle_beta 69.86561971
_cell_angle_gamma 71.38420317
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.69449400
_cell_length_b 9.11926600
_cell_length_c 10.80592217
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.07691557
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.248562369441716,
3.8948017776144757,
10.794624110454672
],
[
4.7599302500795675,
3.2500503239677,
5.3916630254546725
],
[
0,
0,
5.402961085
],
[
0,
0,
0
],
[
2.0108050883633743,
1.8401566587624885,
10.758216915437512
],
[
5.5006... | [
[
7.337623307975688,
0,
2.690182482954673
],
[
1.6708693115455968,
7.144852101582177,
2.6901824829546714
],
[
0,
0,
10.80592217
]
] | [
56,
56,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.842122 | 4.1582 | 0.068399 | 15 | 15 | [
"Ba",
"Cl",
"La"
] |
mp-571513 | mp-571513 | Rb2NbCl6 | # generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35395436
_cell_length_b 7.35395436
_cell_length_c 7.35395436
_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_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40006199
_cell_length_b 10.40006199
_cell_length_c 10.40006199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.122903764677111,
1.5011196478096367,
3.676977179999998
],
[
6.368711294031332,
4.503358943428908,
11.030931539999997
],
[
0,
0,
0
],
[
5.373494009150704,
1.4074497817863143,
9.307164638016
],
[
3.118121049557739,
4.597028809452229,
9.30... | [
[
6.368711294031334,
0,
3.6769771799999993
],
[
2.1229037646771096,
6.004478591238544,
3.676977179999999
],
[
0,
0,
7.3539543599999995
]
] | [
37,
37,
41,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.021178 | 0 | 0.000399 | 225 | 225 | [
"Rb",
"Nb",
"Cl"
] |
mp-1225815 | mp-1225815 | Er4MnGe8 | # generated using pymatgen
data_Er4MnGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98684400
_cell_length_b 4.16512500
_cell_length_c 15.85846600
_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_Er4MnGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98684400
_cell_length_b 4.16512500
_cell_length_c 15.85846600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.996711,
0,
1.6084449140500001
],
[
0.9967109999999999,
2.0825625,
9.620681125093999
],
[
2.990133,
2.0825625,
6.332951529372
],
[
2.990133,
0,
14.21410166046
],
[
0.996711,
0,
4.930048193148
],
[
0.996711,
0,
7.284871809... | [
[
3.986844,
0,
2.441237871649915e-16
],
[
-2.55040349964931e-16,
4.165125,
2.55040349964931e-16
],
[
0,
0,
15.858466
]
] | [
68,
68,
68,
68,
25,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.54616 | 0 | 0.036343 | 25 | 25 | [
"Er",
"Ge",
"Mn"
] |
mp-23019 | mp-23019 | UNCl | # generated using pymatgen
data_UNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87015800
_cell_length_b 3.87015800
_cell_length_c 7.14652200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN... | # generated using pymatgen
data_UNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87015800
_cell_length_b 3.87015800
_cell_length_c 7.14652200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN... | [
[
1.935079,
0,
1.1565145087380002
],
[
-1.1848941517236306e-16,
1.935079,
5.990007491262
],
[
0,
0,
0
],
[
1.9350789999999998,
1.935079,
2.369788303447261e-16
],
[
1.935079,
0,
4.486129134192
],
[
-1.1848941517236306e-16,
1.9350... | [
[
3.870158,
0,
2.369788303447261e-16
],
[
-2.369788303447261e-16,
3.870158,
2.369788303447261e-16
],
[
0,
0,
7.146522
]
] | [
92,
92,
7,
7,
17,
17
] | [
1,
1,
1
] | -1.914636 | 0 | 0 | 129 | 129 | [
"Cl",
"N",
"U"
] |
mp-1217544 | mp-1217544 | TbFeNi4 | # generated using pymatgen
data_TbFeNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94319350
_cell_length_b 4.94319350
_cell_length_c 3.92482600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999328
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbFeNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94319350
_cell_length_b 4.94319350
_cell_length_c 3.92482600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.463280033608437e-16,
1.4269771455686966,
2.4715965826353856
],
[
0,
0,
0
],
[
3.924826000000001,
2.853954291137394,
-3.347292297588417e-7
],
[
1.9624130000000004,
1.4301821362376441,
-1.6774051568367092e-7
],
[
1.9624130000000013,
3.5658403... | [
[
3.924826,
0,
2.403262799055155e-16
],
[
1.6389840100825313e-15,
4.280931436706091,
-2.4715972520938445
],
[
0,
0,
4.9431935
]
] | [
65,
26,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.249649 | 0 | 0.052336 | 187 | 187 | [
"Fe",
"Ni",
"Tb"
] |
mp-1112710 | mp-1112710 | Cs2KScI6 | # generated using pymatgen
data_Cs2KScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90078298
_cell_length_b 8.90078298
_cell_length_c 8.90078298
_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_Cs2KScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58760801
_cell_length_b 12.58760801
_cell_length_c 12.58760801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.56943472475072,
1.8168647176874242,
4.450391490000001
],
[
7.70830417425216,
5.450594153062273,
13.351174470000002
],
[
5.138869449501442,
3.6337294353748484,
8.900782980000002
],
[
0,
0,
0
],
[
3.7515391419584354,
5.595710771793403,
6.... | [
[
7.708304174252159,
0,
4.450391490000001
],
[
2.56943472475072,
7.267458870749697,
4.450391490000001
],
[
0,
0,
8.90078298
]
] | [
55,
55,
19,
21,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.644325 | 2.3666 | 0 | 225 | 225 | [
"Cs",
"I",
"K",
"Sc"
] |
mp-1027682 | mp-1027682 | TeMo2Se3 | # generated using pymatgen
data_TeMo2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37991230
_cell_length_b 3.37991230
_cell_length_c 38.49652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000586
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TeMo2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37991230
_cell_length_b 3.37991230
_cell_length_c 38.49652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.689956000314043,
0.9756966669282374,
22.2979572105
],
[
1.689956000314043,
0.9756966669282374,
18.535229863949997
],
[
0,
0,
34.88085437895
],
[
0,
0,
20.415515634524997
],
[
1.689956000314043,
0.9756966669282374,
27.6488201994
],
[... | [
[
3.379912000628086,
0,
9.574511455092811e-16
],
[
-1.6899560003140444,
2.9270900007847125,
2.0695993897968844e-16
],
[
0,
0,
38.496525
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.858388 | 0.4493 | 0.021581 | 156 | 156 | [
"Mo",
"Se",
"Te"
] |
mp-21303 | mp-21303 | Sr4V3O10 | # generated using pymatgen
data_Sr4V3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36597661
_cell_length_b 14.36597661
_cell_length_c 14.36597661
_cell_angle_alpha 164.40131023
_cell_angle_beta 164.40131023
_cell_angle_gamma 22.12909973
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr4V3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89904800
_cell_length_b 3.89904800
_cell_length_c 28.19787200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.662655775784631,
2.7130877531323767,
5.07353764204198
],
[
1.127849760214354,
1.1492117755661242,
8.234204243463747
],
[
2.1549554642929265,
2.195771354258499,
1.3669197867539415
],
[
1.635550071706058,
1.6665281744400013,
11.940822098751786
],
[
... | [
[
3.8629794350094766,
0,
-0.5291173623020893
],
[
-0.07247389901049187,
3.8622995286985007,
-0.5291173621921844
],
[
0,
0,
14.36597661
]
] | [
38,
38,
38,
38,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.908138 | 0 | 0.046977 | 139 | 139 | [
"O",
"Sr",
"V"
] |
mp-1212891 | mp-1212891 | Eu3Sn5 | # generated using pymatgen
data_Eu3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69872882
_cell_length_b 6.69872882
_cell_length_c 10.70741000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.02399652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51966599
_cell_length_b 10.33959199
_cell_length_c 10.70741000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3359311264981631,
5.242848187117334,
4.1017884038845636e-16
],
[
5.081866084994572,
1.3322702162443558,
10.70741
],
[
5.081866084994572,
1.3322702162443558,
5.353705
],
[
0.3359311264981631,
5.242848187117334,
5.353705
],
[
3.401098048675525,
... | [
[
6.6987288199999995,
0,
4.1017884038845626e-16
],
[
-1.2809316085072644,
6.5751184033616905,
4.1017884038845636e-16
],
[
0,
0,
10.70741
]
] | [
63,
63,
63,
63,
63,
63,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.602777 | 0 | 0 | 63 | 63 | [
"Eu",
"Sn"
] |
mp-1220645 | mp-1220645 | Nb3Au | # generated using pymatgen
data_Nb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82569240
_cell_length_b 2.82569240
_cell_length_c 9.31466500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.14780752
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51236199
_cell_length_b 4.42735399
_cell_length_c 9.31466500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.0914746753657336,
1.3758105712665123,
2.322397480455
],
[
0,
0,
4.6573325
],
[
1.0914746753657336,
1.3758105712665123,
6.992267519545
],
[
0,
0,
0
]
] | [
[
2.8256924,
0,
1.730237576517501e-16
],
[
-0.6427430492685325,
2.7516211425330246,
1.730237576517501e-16
],
[
0,
0,
9.314665
]
] | [
41,
41,
41,
79
] | [
1,
1,
1
] | -0.071436 | 0 | 0.020744 | 65 | 65 | [
"Au",
"Nb"
] |
mp-3678 | mp-3678 | Tb(SiRu)2 | # generated using pymatgen
data_Tb(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63617562
_cell_length_b 5.63617562
_cell_length_c 5.63617562
_cell_angle_alpha 136.38660595
_cell_angle_beta 136.38660595
_cell_angle_gamma 63.38319936
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18741200
_cell_length_b 4.18741200
_cell_length_c 9.59151000
_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
],
[
2.063961197963097,
2.4256551452276174,
-0.4776532320015864
],
[
1.2014333510086115,
1.4119756671773454,
3.0027797252110418
],
[
0.5051604613293994,
2.8782231093037214,
1.2625632464870737
],
[
2.760234087642308,
0.9594077031012407... | [
[
3.887770900798763,
0,
-1.5555245631599663
],
[
-0.6223763518270553,
3.837630812404962,
-1.5555245636305806
],
[
0,
0,
5.63617562
]
] | [
65,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.887843 | 0 | 0 | 139 | 139 | [
"Tb",
"Si",
"Ru"
] |
mp-554800 | mp-554800 | LaMn7O12 | # generated using pymatgen
data_LaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57438682
_cell_length_b 6.57438682
_cell_length_c 6.57438682
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59144800
_cell_length_b 7.59144800
_cell_length_c 7.59144800
_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
],
[
4.648793503467206,
2.6839821800387775,
3.28719340927128
],
[
3.0991956689781373,
5.367964360077556,
-1.0957311371524812
],
[
1.5495978344890686,
2.683982180038778,
1.0957311364237596
],
[
-1.0000937089825322e-16,
5.36796436007755... | [
[
6.198391337956275,
0,
-2.19146227430496
],
[
-3.099195668978138,
5.367964360077556,
-2.19146227284752
],
[
0,
0,
6.57438682
]
] | [
57,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.253518 | 0 | 0.064135 | 204 | 204 | [
"La",
"Mn",
"O"
] |
mp-2699 | mp-2699 | CaSi2 | # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37733300
_cell_length_b 10.37733300
_cell_length_c 10.37733386
_cell_angle_alpha 21.52064795
_cell_angle_beta 21.52064795
_cell_angle_gamma 21.52064738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87491813
_cell_length_b 3.87491813
_cell_length_c 30.39994149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.190372791809816,
3.0688254077678314,
3.8203762897773204
],
[
0.45106082481743154,
0.2666912330136863,
8.003861910171727
],
[
4.611279631063029,
2.726434624591609,
6.867551521468555
],
[
1.0301539855642186,
0.6090820161899091,
4.956686678480496
],
[... | [
[
3.8067845365714943,
0,
0.7234521699745233
],
[
1.8346490800557536,
3.335516640781518,
0.7234521699745233
],
[
0,
0,
10.37733386
]
] | [
20,
20,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.325074 | 0 | 0.010237 | 166 | 166 | [
"Ca",
"Si"
] |
mp-977423 | mp-977423 | Yb2ZnRh | # generated using pymatgen
data_Yb2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88630585
_cell_length_b 4.88630585
_cell_length_c 4.88630585
_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_Yb2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91028000
_cell_length_b 6.91028000
_cell_length_c 6.91028000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.231664996760514,
2.992239014919109,
7.329458774999999
],
[
1.4105549989201713,
0.9974130049730364,
2.4431529249999997
],
[
0,
0,
0
],
[
2.8211099978403427,
1.9948260099460724,
4.8863058499999985
]
] | [
[
4.231664996760515,
0,
2.4431529249999997
],
[
1.4105549989201704,
3.9896520198921457,
2.443152925
],
[
0,
0,
4.886305849999999
]
] | [
70,
70,
30,
45
] | [
1,
1,
1
] | -0.473911 | 0 | 0 | 225 | 225 | [
"Rh",
"Yb",
"Zn"
] |
mp-19214 | mp-19214 | CeVO4 | # generated using pymatgen
data_CeVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12411865
_cell_length_b 6.12411865
_cell_length_c 6.12411865
_cell_angle_alpha 106.54531744
_cell_angle_beta 106.54531744
_cell_angle_gamma 115.49629645
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32454000
_cell_length_b 7.32454000
_cell_length_c 6.53617200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.5858857563361823,
1.2191915283829502,
1.3180718681990773
],
[
0,
0,
0
],
[
1.3012232433242137,
2.4383830567659004,
4.3801311930440985
],
[
-0.9834392696877544,
3.6575745851488506,
1.318071867889119
],
[
1.1723707793489813,
4.196681571935337... | [
[
5.870548269348151,
0,
-1.7439874566459437
],
[
-3.268101782699724,
4.876766113531801,
-1.7439874572658596
],
[
0,
0,
6.12411865
]
] | [
58,
58,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.14851 | 0 | 0.055859 | 141 | 141 | [
"Ce",
"V",
"O"
] |
mp-3808 | mp-3808 | K2UO4 | # generated using pymatgen
data_K2UO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39535945
_cell_length_b 7.39535945
_cell_length_c 7.39535945
_cell_angle_alpha 145.68724485
_cell_angle_beta 145.68724485
_cell_angle_gamma 49.31154374
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2UO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36297600
_cell_length_b 4.36297600
_cell_length_c 13.44225600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3113499902828492,
1.4428983562642554,
4.247733224893706
],
[
2.4601700940513993,
2.7069626042942043,
0.5736391581732232
],
[
0,
0,
0
],
[
-0.1986587755103011,
2.07493048027923,
6.75186268310795
],
[
1.687101266656823,
4.149860960558461,
... | [
[
4.16883763535485,
0,
-1.2869935331489692
],
[
-0.3973175510206023,
4.149860960558461,
-1.2869935337841014
],
[
0,
0,
7.39535945
]
] | [
19,
19,
92,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.06591 | 1.9911 | 0 | 139 | 139 | [
"K",
"U",
"O"
] |
mp-1183055 | mp-1183055 | AcHgTe2 | # generated using pymatgen
data_AcHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67971643
_cell_length_b 5.67971643
_cell_length_c 5.67971643
_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_AcHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03233201
_cell_length_b 8.03233201
_cell_length_c 8.03233201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.27918580978124,
2.3187345228670138,
5.679716430000001
],
[
0,
0,
0
],
[
4.91877871467186,
3.4781017843005215,
8.519574645
],
[
1.6395929048906195,
1.1593672614335069,
2.8398582150000005
]
] | [
[
4.91877871467186,
0,
2.8398582150000005
],
[
1.6395929048906188,
4.637469045734029,
2.8398582150000014
],
[
0,
0,
5.679716429999999
]
] | [
89,
80,
52,
52
] | [
1,
1,
1
] | -1.041102 | 0 | 0 | 225 | 225 | [
"Ac",
"Hg",
"Te"
] |
mp-570100 | mp-570100 | Tm(NiP)2 | # generated using pymatgen
data_Tm(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39430339
_cell_length_b 5.39430339
_cell_length_c 5.39430339
_cell_angle_alpha 138.25268208
_cell_angle_beta 138.25268208
_cell_angle_gamma 60.51622391
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84407200
_cell_length_b 3.84407200
_cell_length_c 9.31881200
_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
],
[
0.5062147348630458,
2.6652001517725425,
1.3274762721483084
],
[
2.5632578015682723,
0.8884000505908471,
1.3274762722905282
],
[
1.1610556121579745,
1.3441812589457733,
3.0447035005049
],
[
1.9084169242733446,
2.2094189434176164,
... | [
[
3.591779334920887,
0,
-1.3696754226383625
],
[
-0.5223067984895676,
3.5536002023633904,
-1.369675422922801
],
[
0,
0,
5.39430339
]
] | [
69,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.999572 | 0 | 0 | 139 | 139 | [
"Ni",
"P",
"Tm"
] |
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