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-542985 | mp-542985 | Gd(CoSi)2 | # generated using pymatgen
data_Gd(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64223079
_cell_length_b 5.64223079
_cell_length_c 5.64223079
_cell_angle_alpha 139.60294593
_cell_angle_beta 139.60294593
_cell_angle_gamma 58.45666762
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89623200
_cell_length_b 3.89623200
_cell_length_c 9.84773200
_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
],
[
0.5429630761881858,
2.717229339185344,
1.4758475067167802
],
[
2.6187351139443176,
0.9057431130617813,
1.475847506728096
],
[
1.17087801414815,
1.3417026341855822,
3.182605730641348
],
[
1.990820175984353,
2.281269818061543,
... | [
[
3.6566211328223823,
0,
-1.3452678882662459
],
[
-0.49492294268987963,
3.6229724522471245,
-1.3452678882888776
],
[
0,
0,
5.64223079
]
] | [
64,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.787643 | 0 | 0 | 139 | 139 | [
"Co",
"Gd",
"Si"
] |
mp-1210422 | mp-1210422 | Na3Eu2(SiTe3)2 | # generated using pymatgen
data_Na3Eu2(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79650899
_cell_length_b 7.79650899
_cell_length_c 8.47864646
_cell_angle_alpha 81.21415455
_cell_angle_beta 81.21415455
_cell_angle_gamma 119.99515446
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Na3Eu2(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79708000
_cell_length_b 13.50362000
_cell_length_c 8.47864646
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.78590216
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
-0.20513626946790683,
4.349080389382924,
7.287794452285785
],
[
3.7821484263311853,
2.156834347734397,
7.287794452285785
],
[
0,
0,
0
],
[
-2.1567239945646755,
5.422081389231472,
3.0484712222857846
],
[
5.733736151427955,
1.0838333478858484,
... | [
[
7.705025887488883,
0,
-1.1908520077142157
],
[
-4.128013730625604,
6.505914737117321,
-1.1908520077142157
],
[
0,
0,
8.47864646
]
] | [
11,
11,
11,
63,
63,
14,
14,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.019416 | 0 | 0.078947 | 12 | 12 | [
"Eu",
"Na",
"Si",
"Te"
] |
mp-1183690 | mp-1183690 | CrGaRh2 | # generated using pymatgen
data_CrGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29551248
_cell_length_b 4.29551248
_cell_length_c 4.29551248
_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_CrGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07477201
_cell_length_b 6.07477201
_cell_length_c 6.07477201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4800152866353975,
1.753635626626188,
4.295512479999999
],
[
0,
0,
0
],
[
3.720022929953097,
2.630453439939283,
6.44326872
],
[
1.2400076433176992,
0.876817813313095,
2.147756240000001
]
] | [
[
3.720022929953096,
0,
2.1477562399999997
],
[
1.2400076433176996,
3.507271253252377,
2.1477562399999997
],
[
0,
0,
4.29551248
]
] | [
24,
31,
45,
45
] | [
1,
1,
1
] | -0.385779 | 0 | 0 | 225 | 225 | [
"Cr",
"Ga",
"Rh"
] |
mp-4419 | mp-4419 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57351600
_cell_length_b 5.57351600
_cell_length_c 4.01795000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57351600
_cell_length_b 5.57351600
_cell_length_c 4.01795000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.008974999999999,
5.573516,
2.7867580000000003
],
[
2.0089749999999995,
2.786758,
2.9365395340076667e-16
],
[
4.01795,
2.786758,
2.7867580000000003
],
[
0,
0,
0
],
[
4.01795,
4.464938094084,
3.895335905916
],
[
4.01795,
3.895... | [
[
4.01795,
0,
2.4602848033170536e-16
],
[
-3.4127942646982797e-16,
5.573516,
3.4127942646982797e-16
],
[
0,
0,
5.573516
]
] | [
11,
11,
41,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.817803 | 1.604 | 0.027715 | 127 | 127 | [
"Na",
"Nb",
"O"
] |
mp-1078457 | mp-1078457 | Ba2ZrTiO6 | # generated using pymatgen
data_Ba2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86433918
_cell_length_b 5.86433918
_cell_length_c 5.86433918
_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_Ba2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29342800
_cell_length_b 8.29342800
_cell_length_c 8.29342800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.078666706288403,
3.591159667402879,
8.796508769999999
],
[
1.6928889020961337,
1.1970532224676247,
2.9321695899999995
],
[
3.385777804192269,
2.3941064449352525,
5.86433918
],
[
0,
0,
0
],
[
2.5140009636132343,
3.6269850762448885,
7.374... | [
[
5.078666706288404,
0,
2.9321695899999995
],
[
1.6928889020961337,
4.788212889870505,
2.9321695899999995
],
[
0,
0,
5.86433918
]
] | [
56,
56,
40,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.560919 | 2.2161 | 0.004784 | 225 | 225 | [
"Ba",
"O",
"Ti",
"Zr"
] |
mp-861640 | mp-861640 | Ti2AlRe | # generated using pymatgen
data_Ti2AlRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44729436
_cell_length_b 4.44729436
_cell_length_c 4.44729436
_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_Ti2AlRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28942400
_cell_length_b 6.28942400
_cell_length_c 6.28942400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8514698938672565,
2.72340047948937,
6.670941539999999
],
[
1.2838232979557518,
0.9078001598297888,
2.2236471799999995
],
[
2.567646595911505,
1.8156003196595791,
4.447294359999999
],
[
0,
0,
0
]
] | [
[
3.851469893867257,
0,
2.2236471799999995
],
[
1.2838232979557516,
3.63120063931916,
2.2236471799999995
],
[
0,
0,
4.44729436
]
] | [
22,
22,
13,
75
] | [
1,
1,
1
] | -0.439678 | 0 | 0 | 225 | 225 | [
"Ti",
"Al",
"Re"
] |
mp-12520 | mp-12520 | SrNi2Ge | # generated using pymatgen
data_SrNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13073796
_cell_length_b 4.13073796
_cell_length_c 10.49970200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999938
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13073796
_cell_length_b 4.13073796
_cell_length_c 10.49970200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-7.885314618706597e-17,
2.384882665707992,
2.6249255000000002
],
[
2.065368999355185,
1.1924413328539956,
7.8747765
],
[
-7.885314618706597e-17,
2.384882665707992,
10.136853298284
],
[
2.065368999355185,
1.1924413328539956,
4.887002298284001
],
[
... | [
[
4.130737998710369,
0,
1.1701428403843084e-15
],
[
-2.0653689993551847,
3.5773239985619876,
2.5293475104152337e-16
],
[
0,
0,
10.499702
]
] | [
38,
38,
28,
28,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.419062 | 0 | 0 | 194 | 194 | [
"Sr",
"Ni",
"Ge"
] |
mp-23050 | mp-23050 | GdClO | # generated using pymatgen
data_GdClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96972100
_cell_length_b 3.96972100
_cell_length_c 6.74812900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96972100
_cell_length_b 3.96972100
_cell_length_c 6.74812900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-1.2153765290395075e-16,
1.9848605,
5.596540541762999
],
[
1.9848605,
0,
1.151588458237
],
[
1.9848605,
0,
4.234336229307
],
[
-1.2153765290395075e-16,
1.9848605,
2.5137927706929997
],
[
0,
0,
0
],
[
1.9848604999999997,
1.9848... | [
[
3.969721,
0,
2.430753058079015e-16
],
[
-2.430753058079015e-16,
3.969721,
2.430753058079015e-16
],
[
0,
0,
6.748129
]
] | [
64,
64,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.47831 | 2.978 | 0 | 129 | 129 | [
"Gd",
"Cl",
"O"
] |
mp-1025456 | mp-1025456 | CaZrF6 | # generated using pymatgen
data_CaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10102903
_cell_length_b 6.10102903
_cell_length_c 6.10102903
_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_CaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62815800
_cell_length_b 8.62815800
_cell_length_c 8.62815800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5224307528042216,
2.490734671567901,
6.10102903
],
[
0,
0,
0
],
[
2.59486201780678,
3.8025149566345373,
4.494432853472041
],
[
4.449999487801663,
1.1789543865012646,
7.70762520652796
],
[
2.5948620178067787,
3.8025149566345373,
7.707625... | [
[
5.283646129206333,
0,
3.0505145149999993
],
[
1.7612153764021095,
4.9814693431358,
3.0505145150000006
],
[
0,
0,
6.101029029999999
]
] | [
20,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.146772 | 6.6538 | 0 | 225 | 225 | [
"Ca",
"Zr",
"F"
] |
mp-1226052 | mp-1226052 | CoCu2GeSe4 | # generated using pymatgen
data_CoCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84430571
_cell_length_b 6.84430571
_cell_length_c 6.84430571
_cell_angle_alpha 131.70232284
_cell_angle_beta 131.70232284
_cell_angle_gamma 70.69958387
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CoCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60012600
_cell_length_b 5.60012600
_cell_length_c 11.16491201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0414253953720856,
2.5028660292099785,
4.5532470853545055
],
[
0,
0,
0
],
[
0.5071204009568905,
3.754299043814968,
1.1310942304598095
],
[
3.57573038978728,
1.2514330146049895,
1.1310942302492024
],
[
2.5337585163153435,
3.144520787386483,
... | [
[
5.110035384202475,
0,
-2.2910586248561016
],
[
-1.0271845934583044,
5.005732058419958,
-2.2910586244348856
],
[
0,
0,
6.8443057099999995
]
] | [
27,
29,
29,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.448665 | 0 | 0.041212 | 82 | 82 | [
"Co",
"Cu",
"Ge",
"Se"
] |
mp-1186119 | mp-1186119 | NaCdPd2 | # generated using pymatgen
data_NaCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64638593
_cell_length_b 4.64638593
_cell_length_c 4.64638593
_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_NaCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57098200
_cell_length_b 6.57098200
_cell_length_c 6.57098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3412853533535236,
0.9484433501371493,
2.3231929649999983
],
[
4.023877520797915,
2.845322462894995,
6.969578895
],
[
0,
0,
0
],
[
2.68259216744439,
1.8968791127578466,
4.646385929999999
]
] | [
[
4.023888251166586,
0,
2.323192965
],
[
1.341296083722194,
3.793758225515693,
2.3231929650000005
],
[
0,
0,
4.64638593
]
] | [
11,
48,
46,
46
] | [
1,
1,
1
] | -0.239859 | 0 | 0 | 225 | 225 | [
"Cd",
"Na",
"Pd"
] |
mp-608146 | mp-608146 | Gd2S3 | # generated using pymatgen
data_Gd2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92356900
_cell_length_b 10.55937400
_cell_length_c 10.76914900
_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_Gd2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92356900
_cell_length_b 10.55937400
_cell_length_c 10.76914900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9808922499999995,
8.595129807893999,
5.286101401544001
],
[
0.98089225,
0.052311138796,
8.712295386745
],
[
2.94267675,
3.315442807894,
0.09847309845600039
],
[
0.9808922499999997,
5.227375861204,
3.3277208867450003
],
[
2.94267675,
1.96424... | [
[
3.923569,
0,
2.4024931085418908e-16
],
[
-6.465751785049892e-16,
10.559374,
6.465751785049892e-16
],
[
0,
0,
10.769149
]
] | [
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.381469 | 0.4579 | 0 | 62 | 62 | [
"Gd",
"S"
] |
mp-1185050 | mp-1185050 | La2TlAg | # generated using pymatgen
data_La2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55543251
_cell_length_b 5.55543251
_cell_length_c 5.55543251
_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_La2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85656800
_cell_length_b 7.85656800
_cell_length_c 7.85656800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6037152275566486,
1.1339979124974333,
2.777716255
],
[
4.811145682669947,
3.4019937374923006,
8.333148765
],
[
0,
0,
0
],
[
3.207430455113298,
2.2679958249948666,
5.555432510000001
]
] | [
[
4.811145682669947,
0,
2.7777162550000005
],
[
1.6037152275566482,
4.535991649989735,
2.7777162550000005
],
[
0,
0,
5.55543251
]
] | [
57,
57,
81,
47
] | [
1,
1,
1
] | -0.341496 | 0 | 0 | 225 | 225 | [
"Ag",
"La",
"Tl"
] |
mp-556985 | mp-556985 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92662000
_cell_length_b 7.05544780
_cell_length_c 7.15015579
_cell_angle_alpha 114.06211811
_cell_angle_beta 104.07313072
_cell_angle_gamma 102.22579001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92662000
_cell_length_b 7.05544780
_cell_length_c 7.15015579
_cell_angle_alpha 114.06211811
_cell_angle_beta 104.07313072
_cell_angle_gamma 102.22579001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.53449311274925,
0.9645188395004062,
0.5927814156974112
],
[
1.7618369742700464,
0.8713666728885775,
2.842094004293745
],
[
2.6169010354582736,
3.434293927056956,
1.902419188965536
],
[
0.18534400819371485,
5.262156360725973,
2.472648562140976
],
[
... | [
[
4.778753184523472,
0,
-1.1979576894893957
],
[
-2.2614680628385813,
6.03239001501286,
-2.8766954246251197
],
[
0,
0,
7.15015579
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.222977 | 5.8343 | 0.044202 | 1 | 1 | [
"O",
"Si"
] |
mp-1206553 | mp-1206553 | Rb2LiRuCl6 | # generated using pymatgen
data_Rb2LiRuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11325206
_cell_length_b 7.11325206
_cell_length_c 6.05325400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000052
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb2LiRuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11325206
_cell_length_b 7.11325206
_cell_length_c 6.05325400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.559577255976002,
4.106837970135385,
3.7272478502621865e-8
],
[
1.4936767440240006,
2.0534189850676934,
3.556626048636239
],
[
0,
0,
0
],
[
3.026627,
0,
1.8532745338814781e-16
],
[
4.42486814146,
0.9701049447914702,
1.6802710706614128
... | [
[
6.053254,
0,
3.7065490677629563e-16
],
[
2.3584966956037537e-15,
6.160256955203077,
-3.556625974091282
],
[
0,
0,
7.113252060000001
]
] | [
37,
37,
3,
44,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.746811 | 0 | 0 | 164 | 164 | [
"Cl",
"Li",
"Rb",
"Ru"
] |
mp-867124 | mp-867124 | La2ZnIr | # generated using pymatgen
data_La2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18254965
_cell_length_b 5.18254965
_cell_length_c 5.18254965
_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_La2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32923200
_cell_length_b 7.32923200
_cell_length_c 7.32923200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.48821965327415,
3.1736505522848883,
7.7738244750000005
],
[
1.4960732177580505,
1.057883517428296,
2.591274825
],
[
0,
0,
0
],
[
2.9921464355161,
2.1157670348565927,
5.18254965
]
] | [
[
4.488219653274151,
0,
2.5912748250000006
],
[
1.4960732177580505,
4.231534069713184,
2.5912748250000006
],
[
0,
0,
5.1825496499999995
]
] | [
57,
57,
30,
77
] | [
1,
1,
1
] | -0.491483 | 0 | 0.078136 | 225 | 225 | [
"Ir",
"La",
"Zn"
] |
mp-1189350 | mp-1189350 | La5AsPb3 | # generated using pymatgen
data_La5AsPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71439711
_cell_length_b 9.71439711
_cell_length_c 7.37645500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000756
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5AsPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71439711
_cell_length_b 9.71439711
_cell_length_c 7.37645500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8441137500000009,
2.0318701728271997,
-1.1731006125075265
],
[
1.8441137500000024,
6.38104386599061,
3.6840985163524445
],
[
1.84411375,
6.657845030719827e-17,
2.3462017612129804
],
[
5.532341250000003,
6.38104386599061,
-3.6840968324345758
],
[
... | [
[
7.376455,
0,
4.516776002402244e-16
],
[
3.220941935578097e-15,
8.41291403881781,
-4.857197444942103
],
[
0,
0,
9.71439711
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
33,
33,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.84045 | 0 | 0 | 193 | 193 | [
"As",
"La",
"Pb"
] |
mp-1099747 | mp-1099747 | Eu2Mn2O5 | # generated using pymatgen
data_Eu2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88802329
_cell_length_b 8.88802329
_cell_length_c 8.88802329
_cell_angle_alpha 144.05640653
_cell_angle_beta 142.91242343
_cell_angle_gamma 52.60475071
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48477800
_cell_length_b 5.65330400
_cell_length_c 15.93565801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.098204418262267,
0.6846276292729349,
0.7069311656102061
],
[
1.5101309809254972,
4.643338231976242,
4.699168353725578
],
[
0.21881573916442937,
3.1586312811829624,
0.7182421184376082
],
[
4.389519660023335,
2.169334580066215,
4.687857400898175
],
[... | [
[
5.217167519384941,
0,
-1.6923217204338183
],
[
-0.5832001761744386,
5.327965861249178,
-1.7979164268428887
],
[
0,
0,
8.88802329
]
] | [
63,
63,
63,
63,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.648361 | 0 | 0 | 46 | 46 | [
"Eu",
"Mn",
"O"
] |
mp-1224831 | mp-1224831 | Ga4BiAs3 | # generated using pymatgen
data_Ga4BiAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19107987
_cell_length_b 7.26283471
_cell_length_c 7.26283471
_cell_angle_alpha 70.73617131
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga4BiAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40785035
_cell_length_b 11.84496199
_cell_length_c 4.19107987
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0955399349999997,
4.381554328468317,
1.0901101321944393
],
[
-2.657075713113585e-16,
4.339333945042023,
4.97905771480585
],
[
-4.4349387471418535e-17,
0.7242804619633413,
2.413002314670223
],
[
2.095539935,
0.8491795728559675,
6.0665123030675625
],
... | [
[
4.19107987,
0,
2.566296273883203e-16
],
[
-4.1982021290828763e-16,
6.8561843823146855,
-2.396143514167082
],
[
0,
0,
7.26283471
]
] | [
31,
31,
31,
31,
83,
33,
33,
33
] | [
1,
1,
1
] | -0.20271 | 0.1079 | 0.061678 | 38 | 38 | [
"As",
"Bi",
"Ga"
] |
mp-1206191 | mp-1206191 | Tb3(AgSn)4 | # generated using pymatgen
data_Tb3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63010100
_cell_length_b 7.36881300
_cell_length_c 8.81307379
_cell_angle_alpha 114.71225616
_cell_angle_beta 105.22936432
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63010100
_cell_length_b 7.36881300
_cell_length_c 15.32787799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.04610305335249628,
4.172433537263488,
0.16934485570701668
],
[
3.582717369874477,
2.468787634862656,
4.3468602637516405
],
[
0,
0,
0
],
[
2.6905006314797975,
2.4476220629870893,
1.0696042600711244
],
[
0.9383197917471768,
4.193599109139052,... | [
[
4.467501104410703,
0,
-1.216252092409362
],
[
-0.838680681183729,
6.6412211721261425,
-3.0806169977590008
],
[
0,
0,
8.81307420962702
]
] | [
65,
65,
65,
47,
47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.498364 | 0 | 0.000075 | 71 | 71 | [
"Ag",
"Sn",
"Tb"
] |
mp-1285 | mp-1285 | PtO2 | # generated using pymatgen
data_PtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19178800
_cell_length_b 4.55466800
_cell_length_c 4.61138100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt... | # generated using pymatgen
data_PtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19178800
_cell_length_b 4.55466800
_cell_length_c 4.61138100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt... | [
[
0,
0,
0
],
[
1.5958939999999997,
2.277334,
2.3056905000000003
],
[
-1.0106802679351156e-16,
1.6505661365200002,
1.195108556865
],
[
-1.778249525754323e-16,
2.90410186348,
3.416272443135
],
[
1.595894,
0.6267678634800001,
3.500799056865
... | [
[
3.191788,
0,
1.954406478878466e-16
],
[
-2.7889297936894385e-16,
4.554668,
2.7889297936894385e-16
],
[
0,
0,
4.611381
]
] | [
78,
78,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.926678 | 0.6629 | 0 | 58 | 58 | [
"Pt",
"O"
] |
mp-1227025 | mp-1227025 | Cd2InCuTe4 | # generated using pymatgen
data_Cd2InCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46135400
_cell_length_b 6.46135400
_cell_length_c 7.89974188
_cell_angle_alpha 65.86049109
_cell_angle_beta 65.86049109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cd2InCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46135400
_cell_length_b 6.46135400
_cell_length_c 12.88896800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.5859270270464529,
4.332137573127339,
1.3074367855830973
],
[
4.126191706415865,
1.444045857709113,
1.307436786290169
],
[
2.356059366731159,
2.888091715418226,
5.257307726290168
],
[
0,
0,
0
],
[
1.6597531094008529,
2.034556642210386,
-... | [
[
5.896324046100571,
0,
-2.642434153709831
],
[
-1.1842053126382532,
5.776183430836452,
-2.6424341551239774
],
[
0,
0,
7.899741880707072
]
] | [
48,
48,
49,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.564345 | 0.1766 | 0.010874 | 121 | 121 | [
"Cd",
"Cu",
"In",
"Te"
] |
mp-862372 | mp-862372 | Sc2RuRh | # generated using pymatgen
data_Sc2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55928735
_cell_length_b 4.55928735
_cell_length_c 4.55928735
_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_Sc2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44780601
_cell_length_b 6.44780601
_cell_length_c 6.44780601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9484586682530325,
2.7919818995565238,
6.838931025000001
],
[
1.3161528894176793,
0.9306606331855083,
2.279643675000001
],
[
0,
0,
0
],
[
2.632305778835355,
1.8613212663710166,
4.559287350000001
]
] | [
[
3.948458668253033,
0,
2.2796436750000004
],
[
1.3161528894176764,
3.7226425327420314,
2.279643675000001
],
[
0,
0,
4.559287349999999
]
] | [
21,
21,
44,
45
] | [
1,
1,
1
] | -0.819501 | 0 | 0 | 225 | 225 | [
"Sc",
"Ru",
"Rh"
] |
mp-1246448 | mp-1246448 | Sr3MoN3 | # generated using pymatgen
data_Sr3MoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97902300
_cell_length_b 7.97905099
_cell_length_c 5.35806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99976816
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3MoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97903699
_cell_length_b 7.97903699
_cell_length_c 5.35806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.018551,
0.6472093614543338,
5.539563926875319
],
[
4.018551000000001,
1.7890541194582168,
1.780211161922556
],
[
4.018551000000002,
4.473810007614465,
4.648739492842021
],
[
1.3395170000000025,
6.262843396914406,
-1.5500803874820803
],
[
1.3395... | [
[
5.358068,
0,
3.2808704129069306e-16
],
[
2.6455611698624386e-15,
6.91005275836874,
-3.9895674506067613
],
[
0,
0,
7.979050989999999
]
] | [
38,
38,
38,
38,
38,
38,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.911779 | 0.1372 | 0.032014 | 176 | 176 | [
"Mo",
"N",
"Sr"
] |
mp-27975 | mp-27975 | NdBr3 | # generated using pymatgen
data_NdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47985556
_cell_length_b 7.47985556
_cell_length_c 9.28026100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.98223909
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12568400
_cell_length_b 14.37955800
_cell_length_c 9.28026100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.062841999927127,
3.464596325396259,
6.9601957500000005
],
[
-4.552818231177815e-16,
3.7251826755049198,
2.3200652500000003
],
[
-4.455122768037222e-16,
4.936013357046688,
5.265323123048001
],
[
2.0628419999271266,
2.2537656438544915,
4.0149378769520006... | [
[
4.125683999854254,
0,
1.1687111590289089e-15
],
[
-2.0628419999271284,
7.189779000901179,
4.580090584819266e-16
],
[
0,
0,
9.280261
]
] | [
60,
60,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.310336 | 2.9221 | 0 | 63 | 63 | [
"Nd",
"Br"
] |
mp-997095 | mp-997095 | NiAuO2 | # generated using pymatgen
data_NiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04416471
_cell_length_b 3.04426543
_cell_length_c 12.15909924
_cell_angle_alpha 90.04472098
_cell_angle_beta 89.95508500
_cell_angle_gamma 120.01556172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04421507
_cell_length_b 3.04421507
_cell_length_c 12.15909924
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5216487478846275,
2.6365468227077424,
12.161157285526661
],
[
1.5216472272433978,
2.63651782040267,
6.082677640060916
],
[
1.5216312095643347,
0.8787109602390524,
9.121399867518729
],
[
3.043336460073471,
1.757880684212894,
3.0400595060655835
],
[
... | [
[
3.0434989971566218,
0,
0.000010229799903250087
],
[
1.5216487468771107,
2.636573188439627,
0.0023863650186432403
],
[
0,
0,
12.15909924
]
] | [
28,
28,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.82776 | 0 | 0 | 194 | 194 | [
"Au",
"Ni",
"O"
] |
mvc-14346 | mvc-14346 | CaCoF4 | # generated using pymatgen
data_CaCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52068816
_cell_length_b 6.52068816
_cell_length_c 5.44627181
_cell_angle_alpha 66.13318335
_cell_angle_beta 66.13318335
_cell_angle_gamma 49.34536351
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.85079400
_cell_length_b 5.44391200
_cell_length_c 5.44627181
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.44004536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.926878671998971,
3.657447001850611,
3.174684485124479
],
[
1.0077614334217073,
1.2191490006168701,
-1.130096544046412
],
[
2.4734613163524113,
2.276558962180153e-17,
2.124107491747827
],
[
-0.506141263642072,
2.4382980012337407,
2.1585305587912074
],... | [
[
4.946922632704823,
0,
-2.2724731765043464
],
[
-1.012282527284144,
4.8765960024674815,
-2.203627042417585
],
[
0,
0,
6.52068816
]
] | [
20,
20,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.240214 | 2.9282 | 0.04774 | 15 | 15 | [
"Ca",
"Co",
"F"
] |
mp-567912 | mp-567912 | SmHgPd | # generated using pymatgen
data_SmHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78942977
_cell_length_b 7.78942977
_cell_length_c 3.91766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999808
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78942977
_cell_length_b 7.78942977
_cell_length_c 3.91766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.958834000000001,
2.705501763463421,
1.5620220505456364
],
[
1.9588340000000026,
6.745844192327921,
0.7706703765288521
],
[
1.9588340000000015,
4.040342428864501,
5.456736890814696
],
[
3.9176680000000017,
4.9583438899332535,
2.862700958046773
],
[
... | [
[
3.917668,
0,
2.3988797881610064e-16
],
[
2.5826927922584824e-15,
6.745844192327921,
-3.8947151110554077
],
[
0,
0,
7.78942977
]
] | [
62,
62,
62,
80,
80,
80,
46,
46,
46
] | [
1,
1,
1
] | -0.694104 | 0 | 0 | 189 | 189 | [
"Sm",
"Hg",
"Pd"
] |
mp-1223868 | mp-1223868 | HoCdIn | # generated using pymatgen
data_HoCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87861343
_cell_length_b 4.87861343
_cell_length_c 7.38368700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999226
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87861343
_cell_length_b 4.87861343
_cell_length_c 7.38368700
_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,
5.441651796321
],
[
0,
0,
1.9420352036790005
],
[
2.4393070003746296,
1.4083343336209337,
3.890051193828002
],
[
-1.241995136352013e-15,
2.816668667241867,
3.493635806172002
],
[
-1.241995136352013e-15,
2.816668667241867,
0.36654099... | [
[
4.878614000749262,
0,
1.3819988693927487e-15
],
[
-2.439307000374633,
4.225003000862801,
2.987289160663395e-16
],
[
0,
0,
7.383687
]
] | [
67,
67,
48,
48,
49,
49
] | [
1,
1,
1
] | -0.36143 | 0 | 0.002459 | 164 | 164 | [
"Cd",
"Ho",
"In"
] |
mp-1003637 | mp-1003637 | LiMn3O6 | # generated using pymatgen
data_LiMn3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11731072
_cell_length_b 7.11731072
_cell_length_c 5.02775096
_cell_angle_alpha 89.52158409
_cell_angle_beta 89.52158409
_cell_angle_gamma 23.66112510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93225200
_cell_length_b 2.91835600
_cell_length_c 5.02775096
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.48879914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.59802290370236,
4.667347780139739,
2.854965533516499
],
[
2.856977513468751,
5.012716563882848,
6.521919952416742
],
[
1.881639615725504,
2.286718918736166,
1.8656499929382313
],
[
0.9930172163690741,
2.664671370685681,
4.740671150503654
],
[
1... | [
[
2.8563647721522485,
0,
-0.5983159989226347
],
[
0.008793639151049581,
5.027567999754122,
0.04198089493729809
],
[
0,
0,
7.11731072
]
] | [
3,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.968481 | 0.3113 | 0.025371 | 8 | 8 | [
"Li",
"Mn",
"O"
] |
mp-1185964 | mp-1185964 | MgSc2Hg | # generated using pymatgen
data_MgSc2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00577720
_cell_length_b 5.00577720
_cell_length_c 5.00577720
_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_MgSc2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07923801
_cell_length_b 7.07923801
_cell_length_c 7.07923801
_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
],
[
4.335130220884936,
3.0653999765144735,
7.508665799999999
],
[
1.4450434069616451,
1.0217999921714909,
2.5028885999999995
],
[
2.890086813923291,
2.0435999843429817,
5.0057772
]
] | [
[
4.3351302208849365,
0,
2.5028885999999995
],
[
1.4450434069616445,
4.087199968685965,
2.5028886
],
[
0,
0,
5.0057772
]
] | [
12,
21,
21,
80
] | [
1,
1,
1
] | -0.240625 | 0 | 0 | 225 | 225 | [
"Hg",
"Mg",
"Sc"
] |
mp-1189366 | mp-1189366 | La5Si3 | # generated using pymatgen
data_La5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99282260
_cell_length_b 8.99282260
_cell_length_c 6.82089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000444
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99282260
_cell_length_b 8.99282260
_cell_length_c 6.82089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.410448000000001,
2.596004158296038,
4.496411501171165
],
[
3.410448000000002,
5.192008316592077,
4.0234233034173007e-7
],
[
6.820896000000002,
5.192008316592077,
4.023423307858193e-7
],
[
9.938980262736414e-16,
2.596004158296038,
4.496411501171165
],... | [
[
6.820896,
0,
4.1765942268584924e-16
],
[
2.9816940788209245e-15,
7.788012474888116,
-4.496410696486503
],
[
0,
0,
8.9928226
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.525546 | 0 | 0.053384 | 193 | 193 | [
"La",
"Si"
] |
mp-11568 | mp-11568 | SmTl | # generated using pymatgen
data_SmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86980400
_cell_length_b 3.86980400
_cell_length_c 3.86980400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86980400
_cell_length_b 3.86980400
_cell_length_c 3.86980400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
0,
0,
0
],
[
1.9349019999999997,
1.934902,
1.9349020000000001
]
] | [
[
3.869804,
0,
2.369571540963812e-16
],
[
-2.369571540963812e-16,
3.869804,
2.369571540963812e-16
],
[
0,
0,
3.869804
]
] | [
62,
81
] | [
1,
1,
1
] | -0.378657 | 0 | 0.00526 | 221 | 221 | [
"Sm",
"Tl"
] |
mp-1079079 | mp-1079079 | HfAsRu | # generated using pymatgen
data_HfAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60217228
_cell_length_b 6.60217228
_cell_length_c 3.92012600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000285
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60217228
_cell_length_b 6.60217228
_cell_length_c 3.92012600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9600630000000014,
3.3293354085419793,
-1.9221925839393221
],
[
1.960063000000001,
2.3883133418971987,
1.3788935092524666
],
[
1.9600630000000023,
5.717648750439178,
0.5432996435001041
],
[
7.296803679130076e-16,
1.9058829168130595,
3.301086234802208
... | [
[
3.920126,
0,
2.400384879077159e-16
],
[
2.1890411037390224e-15,
5.717648750439178,
-3.3010858555933758
],
[
0,
0,
6.60217228
]
] | [
72,
72,
72,
33,
33,
33,
44,
44,
44
] | [
1,
1,
1
] | -0.788948 | 0 | 0 | 189 | 189 | [
"As",
"Hf",
"Ru"
] |
mp-20034 | mp-20034 | CaPb | # generated using pymatgen
data_CaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61215900
_cell_length_b 3.61215900
_cell_length_c 4.63860900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61215900
_cell_length_b 3.61215900
_cell_length_c 4.63860900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
1.8060795,
1.8060795,
2.3193045
]
] | [
[
3.612159,
0,
2.2118094786806522e-16
],
[
-2.2118094786806522e-16,
3.612159,
2.2118094786806522e-16
],
[
0,
0,
4.638609
]
] | [
20,
82
] | [
1,
1,
1
] | -0.520882 | 0 | 0 | 123 | 123 | [
"Ca",
"Pb"
] |
mp-865162 | mp-865162 | MgGeRh2 | # generated using pymatgen
data_MgGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33129066
_cell_length_b 4.33129066
_cell_length_c 4.33129066
_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_MgGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12536999
_cell_length_b 6.12536999
_cell_length_c 6.12536999
_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
],
[
2.5006718284895126,
1.7682420074470968,
4.33129066
],
[
3.751007742734268,
2.652363011170645,
6.49693599
],
[
1.2503359142447559,
0.8841210037235488,
2.1656453299999994
]
] | [
[
3.7510077427342674,
0,
2.1656453300000003
],
[
1.2503359142447559,
3.5364840148941936,
2.1656453300000003
],
[
0,
0,
4.33129066
]
] | [
12,
32,
45,
45
] | [
1,
1,
1
] | -0.617043 | 0 | 0 | 225 | 225 | [
"Mg",
"Ge",
"Rh"
] |
mp-1072553 | mp-1072553 | TmCdNi4 | # generated using pymatgen
data_TmCdNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93601687
_cell_length_b 4.93601687
_cell_length_c 4.93601687
_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_TmCdNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98058200
_cell_length_b 6.98058200
_cell_length_c 6.98058200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2747160029285505,
3.022680673317432,
7.404025305
],
[
0,
0,
0
],
[
2.849813518429703,
3.534738900340995,
4.93601687
],
[
2.1334580355642707,
1.5085796216437515,
3.6952527773965342
],
[
2.1334580355642707,
1.5085796216437515,
6.176780962... | [
[
4.274716002928551,
0,
2.4680084350000007
],
[
1.424905334309517,
4.030240897756576,
2.4680084350000002
],
[
0,
0,
4.93601687
]
] | [
69,
48,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.370871 | 0 | 0 | 216 | 216 | [
"Cd",
"Ni",
"Tm"
] |
mp-569983 | mp-569983 | Ni2PdSe2 | # generated using pymatgen
data_Ni2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00881523
_cell_length_b 8.00881523
_cell_length_c 8.00881523
_cell_angle_alpha 97.14733418
_cell_angle_beta 97.14733418
_cell_angle_gamma 138.69074611
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ni2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59817001
_cell_length_b 10.59817001
_cell_length_c 5.64996200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.471139264959758,
3.74701893938382,
8.161113345862171
],
[
5.286805752631441,
1.4346061532461254,
5.997342004866177
],
[
2.6433989108574627,
6.059431725521514,
5.0008733150988744
],
[
3.4590653985291455,
3.74701893938382,
2.8371019741028793
],
[
... | [
[
5.286803109325469,
0,
1.992933393435512
],
[
2.6434015541634355,
7.49403787876764,
0.9964666965295393
],
[
0,
0,
8.00881523
]
] | [
28,
28,
28,
28,
28,
28,
28,
28,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.445708 | 0 | 0.01483 | 139 | 139 | [
"Ni",
"Pd",
"Se"
] |
mp-753813 | mp-753813 | Ca(ClO3)2 | # generated using pymatgen
data_Ca(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37481252
_cell_length_b 7.14630815
_cell_length_c 6.78543298
_cell_angle_alpha 73.85085038
_cell_angle_beta 55.04865354
_cell_angle_gamma 51.10049608
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34497600
_cell_length_b 11.41138600
_cell_length_c 12.26092200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.7328957537242409,
2.7636060796714323,
2.625639273489978
],
[
2.2873599717453716,
4.1425822184227075,
-2.8348065063597754
],
[
2.578142545559814,
0.0556444451508908,
-0.4989652224083725
],
[
1.4855922755740307,
3.978952909798481,
0.7795671738955078
]... | [
[
6.517685997894801,
0,
-1.8872917041239448
],
[
-3.4720350918059633,
5.515904555005104,
-1.8872917070271846
],
[
0,
0,
7.146308150000001
]
] | [
20,
20,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.183823 | 5.0529 | 0.012991 | 43 | 43 | [
"Ca",
"Cl",
"O"
] |
mp-1094759 | mp-1094759 | La3Mg | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70312700
_cell_length_b 5.86856800
_cell_length_c 6.17518300
_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_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70312700
_cell_length_b 5.86856800
_cell_length_c 6.17518300
_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,
0.025423228410999997
],
[
1.8515635,
0,
2.895500082419
],
[
1.8515634999999997,
2.934284,
5.288210589795001
],
[
-1.796730754194646e-16,
2.934284,
2.082833649253
]
] | [
[
3.703127,
0,
2.26751131369307e-16
],
[
-3.593461508389292e-16,
5.868568,
3.593461508389292e-16
],
[
0,
0,
6.175183
]
] | [
57,
57,
57,
12
] | [
1,
1,
1
] | -0.009607 | 0 | 0.04546 | 25 | 25 | [
"La",
"Mg"
] |
mp-1079072 | mp-1079072 | Mg3In | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34608627
_cell_length_b 6.34608627
_cell_length_c 5.26430000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000279
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34608627
_cell_length_b 6.34608627
_cell_length_c 5.26430000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9482250000000008,
0.9134028964167129,
1.5820603133300577
],
[
3.9482250000000008,
0.9134028964167136,
4.764026045625677
],
[
3.9482250000000016,
3.66906597708386,
3.173043313664018
],
[
1.3160750000000019,
4.582468873500573,
1.5909830892896963
],
[... | [
[
5.2643,
0,
3.223454072375706e-16
],
[
2.1041322631621577e-15,
5.4958717699172865,
-3.173042867380246
],
[
0,
0,
6.34608627
]
] | [
12,
12,
12,
12,
12,
12,
49,
49
] | [
1,
1,
1
] | -0.073627 | 0 | 0.008697 | 194 | 194 | [
"In",
"Mg"
] |
mp-7097 | mp-7097 | ThAs2 | # generated using pymatgen
data_ThAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12765400
_cell_length_b 4.12765400
_cell_length_c 8.54400200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12765400
_cell_length_b 4.12765400
_cell_length_c 8.54400200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.2637295647719421e-16,
2.063827,
2.40825512373
],
[
2.063827,
0,
6.135746876270001
],
[
2.063827,
2.063827,
2.5274591295438843e-16
],
[
0,
0,
0
],
[
-1.2637295647719421e-16,
2.063827,
5.464760767204001
],
[
2.063827,
0,
... | [
[
4.127654,
0,
2.5274591295438843e-16
],
[
-2.5274591295438843e-16,
4.127654,
2.5274591295438843e-16
],
[
0,
0,
8.544002
]
] | [
90,
90,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.048797 | 0 | 0 | 129 | 129 | [
"As",
"Th"
] |
mp-12900 | mp-12900 | HoSi | # generated using pymatgen
data_HoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82029400
_cell_length_b 5.66803300
_cell_length_c 7.87121700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82029400
_cell_length_b 5.66803300
_cell_length_c 7.87121700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
0.9550735,
0.6508772334890001,
6.459868435814999
],
[
2.8652204999999995,
5.017155766511,
1.4113485641850003
],
[
2.8652205,
3.484893733489,
5.346957064185
],
[
0.9550734999999999,
2.183139266511,
2.524259935815
],
[
0.9550734999999998,
3.572... | [
[
3.820294,
0,
2.3392554094509195e-16
],
[
-3.4706692354557853e-16,
5.668033,
3.4706692354557853e-16
],
[
0,
0,
7.871217
]
] | [
67,
67,
67,
67,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.789115 | 0 | 0.002674 | 62 | 62 | [
"Ho",
"Si"
] |
mp-1206720 | mp-1206720 | PrBiPd | # generated using pymatgen
data_PrBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88007482
_cell_length_b 4.88007482
_cell_length_c 4.88007482
_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_PrBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90146800
_cell_length_b 6.90146800
_cell_length_c 6.90146800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8175125109925157,
1.9922822026007432,
4.88007482
],
[
0,
0,
0
],
[
4.226268766488772,
2.988423303901116,
7.320112229999999
]
] | [
[
4.226268766488772,
0,
2.4400374099999995
],
[
1.4087562554962565,
3.984564405201489,
2.4400374099999995
],
[
0,
0,
4.88007482
]
] | [
59,
83,
46
] | [
1,
1,
1
] | -0.940309 | 0 | 0 | 216 | 216 | [
"Bi",
"Pd",
"Pr"
] |
mp-1225254 | mp-1225254 | EuAgGe | # generated using pymatgen
data_EuAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90320953
_cell_length_b 5.90320953
_cell_length_c 7.64100895
_cell_angle_alpha 50.83508531
_cell_angle_beta 50.83508531
_cell_angle_gamma 46.73758527
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83794800
_cell_length_b 4.68299200
_cell_length_c 7.64100895
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.47120205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7742459105053787,
1.172701895531055,
5.4701077546929024
],
[
3.635857240144826,
4.243960054552114,
3.4287305012369518
],
[
1.5452948582106822,
2.057556958372743,
2.3603042498439835
],
[
4.8648082924395215,
3.359104991710426,
6.53853400608587
],
[
... | [
[
4.3144341569067235,
0,
1.8210085099561764
],
[
2.095668993743481,
5.416661950083171,
1.056327384036878
],
[
0,
0,
6.0215023619367996
]
] | [
63,
63,
47,
47,
32,
32
] | [
1,
1,
1
] | -0.456251 | 0 | 0.012049 | 12 | 12 | [
"Ag",
"Eu",
"Ge"
] |
mp-756235 | mp-756235 | Ba3SrI8 | # generated using pymatgen
data_Ba3SrI8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16775339
_cell_length_b 10.16775339
_cell_length_c 10.16775339
_cell_angle_alpha 131.78411506
_cell_angle_beta 131.78411506
_cell_angle_gamma 70.57020812
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3SrI8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30618000
_cell_length_b 8.30618000
_cell_length_c 16.59962601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7567735013461041,
5.571099926944819,
1.691159366182046
],
[
3.031747252868802,
3.714066617963211,
-3.3927173287609986
],
[
5.306721004391501,
1.8570333089816058,
1.6911593662959528
],
[
0,
0,
0
],
[
5.320522396960564,
6.517949214261887,
... | [
[
7.581694755914199,
0,
-3.3927173286470933
],
[
-1.518200250176594,
7.428133235926425,
-3.3927173288749057
],
[
0,
0,
10.16775339
]
] | [
56,
56,
56,
38,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -2.020808 | 3.234 | 0.007765 | 139 | 139 | [
"Ba",
"Sr",
"I"
] |
mp-554765 | mp-554765 | BaSb2F12 | # generated using pymatgen
data_BaSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73964100
_cell_length_b 5.74598150
_cell_length_c 9.43677104
_cell_angle_alpha 97.50524655
_cell_angle_beta 95.16078212
_cell_angle_gamma 118.41950028
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73964100
_cell_length_b 5.74598150
_cell_length_c 9.43677104
_cell_angle_alpha 97.50524655
_cell_angle_beta 95.16078212
_cell_angle_gamma 118.41950028
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9354327533184215,
4.774160571094151,
7.49503994346085
],
[
-0.14626705702433826,
2.4742143220606625,
5.074031410615625
],
[
0.1986101755869459,
3.4390415506240037,
0.5954178678371714
],
[
-1.2059200356345248,
4.47463406986317,
1.3259988266257798
],
... | [
[
5.716373652549817,
0,
-0.5162858445815299
],
[
-2.8135638106818908,
4.953471277882209,
-0.750522738336049
],
[
0,
0,
9.43677104
]
] | [
56,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.99381 | 4.0411 | 0 | 1 | 1 | [
"Ba",
"F",
"Sb"
] |
mp-9550 | mp-9550 | ScMnSi | # generated using pymatgen
data_ScMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52612385
_cell_length_b 6.52612385
_cell_length_c 3.83598100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999849
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52612385
_cell_length_b 6.52612385
_cell_length_c 3.83598100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9179905000000013,
3.2970672684321904,
-1.9035627328939388
],
[
1.9179905000000008,
2.3547218599075865,
1.3594992169410753
],
[
1.9179905000000022,
5.651789128339777,
0.5440632180530373
],
[
2.1638262949697296e-15,
5.651789128339777,
-1.7635872275546631... | [
[
3.835981,
0,
2.3488609266200316e-16
],
[
2.1638262949697296e-15,
5.651789128339777,
-3.2630620739499134
],
[
0,
0,
6.52612385
]
] | [
21,
21,
21,
25,
25,
25,
14,
14,
14
] | [
1,
1,
1
] | -0.600588 | 0 | 0 | 189 | 189 | [
"Sc",
"Mn",
"Si"
] |
mp-1029367 | mp-1029367 | MnCoN2 | # generated using pymatgen
data_MnCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20241831
_cell_length_b 5.20241831
_cell_length_c 5.20241756
_cell_angle_alpha 33.76228058
_cell_angle_beta 33.76228058
_cell_angle_gamma 33.76228432
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02143173
_cell_length_b 3.02143173
_cell_length_c 14.70371503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4222996795055534,
2.097282329994919,
4.32979321329727
],
[
1.298715964021078,
0.7958899857119607,
0.9227757943427265
],
[
3.9264399425213616,
2.4062337850044937,
2.6685063845193047
],
[
1.842926144462209,
1.1293974228535941,
4.331864649657654
]
] | [
[
2.8912358318600604,
0,
0.87738442292559
],
[
1.312490293331165,
2.5761626240094024,
0.8773844229255902
],
[
0,
0,
5.20241756
]
] | [
25,
27,
7,
7
] | [
1,
1,
1
] | -0.33198 | 0 | 0 | 160 | 160 | [
"Co",
"Mn",
"N"
] |
mp-1179514 | mp-1179514 | Sm5Pb3 | # generated using pymatgen
data_Sm5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26075244
_cell_length_b 9.26075244
_cell_length_c 6.80664300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26075244
_cell_length_b 9.26075244
_cell_length_c 6.80664300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.403321500000001,
2.673348872210163,
4.630376366975033
],
[
3.4033215000000023,
5.346697744420324,
2.939500657465297e-7
],
[
6.806643000000002,
5.346697744420324,
2.939500661906189e-7
],
[
6.806643000000001,
2.673348872210163,
4.630376366975033
],
[... | [
[
6.806643,
0,
4.167866781444369e-16
],
[
3.0705299440366464e-15,
8.020046616630486,
-4.6303757790749005
],
[
0,
0,
9.26075244
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.546515 | 0 | 0 | 193 | 193 | [
"Pb",
"Sm"
] |
mp-1225421 | mp-1225421 | Dy2Al5Fe12 | # generated using pymatgen
data_Dy2Al5Fe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45728681
_cell_length_b 6.45728681
_cell_length_c 6.45728671
_cell_angle_alpha 82.62784243
_cell_angle_beta 82.62784243
_cell_angle_gamma 82.62785142
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2Al5Fe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52599759
_cell_length_b 8.52599759
_cell_length_c 12.53758648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4106023038590485,
2.1504154864783076,
2.7425871587453408
],
[
4.653249124852993,
4.151003657677829,
5.294088235058378
],
[
0.7245072748688236,
0.6463080456904821,
0.8242854266304567
],
[
6.406300970401781,
5.714840973867468,
7.288567985003082
],
[
... | [
[
6.403908504134626,
0,
0.828558276328353
],
[
0.7282619856995369,
6.3623642311260955,
0.828558276328353
],
[
0,
0,
6.45728671
]
] | [
66,
66,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.214705 | 0 | 0.02326 | 160 | 160 | [
"Al",
"Dy",
"Fe"
] |
mp-1216881 | mp-1216881 | U(Al3Fe)3 | # generated using pymatgen
data_U(Al3Fe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72075933
_cell_length_b 6.72075933
_cell_length_c 6.69815079
_cell_angle_alpha 82.00728000
_cell_angle_beta 82.00728000
_cell_angle_gamma 135.85532569
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(Al3Fe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05101200
_cell_length_b 12.45639200
_cell_length_c 6.69815079
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.71723048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
5.124985886376188,
4.902256529498954,
7.307293008122209
],
[
1.8526810926033963,
1.3204684669772464,
2.2428794972213355
],
[
2.891557252097443,
1.3204684669772462,
6.401647550542353
],
[
4.086109726882141,
4.902256529498955,
... | [
[
4.68082417329696,
0,
1.8980535510351604
],
[
2.2968428056826236,
6.2227249964762015,
0.9313596243083845
],
[
0,
0,
6.72075933
]
] | [
92,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26
] | [
1,
1,
1
] | -0.272274 | 0 | 0.034119 | 12 | 12 | [
"Al",
"Fe",
"U"
] |
mp-1080677 | mp-1080677 | Tl2Se3 | # generated using pymatgen
data_Tl2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10881488
_cell_length_b 7.10881488
_cell_length_c 7.71062815
_cell_angle_alpha 72.67350088
_cell_angle_beta 72.67350088
_cell_angle_gamma 53.40670181
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70125000
_cell_length_b 6.38899400
_cell_length_c 7.71062815
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.47358208
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.081653489942749,
4.679482958348249,
2.4732130269928265
],
[
2.112843510765313,
1.3078564606726732,
6.975607427297041
],
[
4.276150490650811,
1.3078564606726732,
3.1202933522970406
],
[
1.0816534899427488,
4.679482958348249,
-1.3821010480071725
],
... | [
[
6.3889940014161235,
0,
3.912130526802948e-16
],
[
-3.194497000708062,
5.987339419020922,
-2.117121770710132
],
[
0,
0,
7.71062815
]
] | [
81,
81,
81,
81,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.491199 | 0.8719 | 0 | 15 | 15 | [
"Se",
"Tl"
] |
mp-1224980 | mp-1224980 | FeCu3S8 | # generated using pymatgen
data_FeCu3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69683303
_cell_length_b 5.69683303
_cell_length_c 5.69683363
_cell_angle_alpha 89.50378707
_cell_angle_beta 89.50378707
_cell_angle_gamma 89.50378588
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCu3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02157625
_cell_length_b 8.02157625
_cell_length_c 9.95229214
_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
],
[
2.8727655722163035,
2.848204700480774,
0.04933708722971439
],
[
0.024455879454529712,
2.848204700480774,
2.8730853586148575
],
[
2.8972214516708332,
5.696409400961548,
2.922422445844572
],
[
5.145503270040836,
0.5583449602540475,... | [
[
5.696619385523547,
0,
0.049337087229714395
],
[
0.048911758909059425,
5.696409400961548,
0.04933708722971439
],
[
0,
0,
5.69683363
]
] | [
26,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.524532 | 0 | 0.012002 | 148 | 148 | [
"Cu",
"Fe",
"S"
] |
mp-11214 | mp-11214 | CaAgSb | # generated using pymatgen
data_CaAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62570800
_cell_length_b 7.74745800
_cell_length_c 8.52533100
_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_CaAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62570800
_cell_length_b 7.74745800
_cell_length_c 8.52533100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.469281,
3.7097772938039997,
6.877188435087
],
[
1.1564269999999999,
4.037680706196,
1.6481425649130002
],
[
1.156427,
0.163951706196,
2.614522935087
],
[
3.469281,
7.583506293804,
5.910808064913001
],
[
3.469281,
6.65092153197,
0.546465... | [
[
4.625708,
0,
2.8324292479951525e-16
],
[
-4.743949820614277e-16,
7.747458,
4.743949820614277e-16
],
[
0,
0,
8.525331
]
] | [
20,
20,
20,
20,
47,
47,
47,
47,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.7607 | 0 | 0 | 62 | 62 | [
"Ag",
"Ca",
"Sb"
] |
mp-1877 | mp-1877 | HoAl3 | # generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625000
_cell_length_b 4.24625000
_cell_length_c 4.24625000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625000
_cell_length_b 4.24625000
_cell_length_c 4.24625000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
-1.300039117719862e-16,
2.123125,
2.123125
],
[
2.123125,
2.123125,
2.600078235439724e-16
],
[
2.123125,
0,
2.123125
]
] | [
[
4.24625,
0,
2.600078235439724e-16
],
[
-2.600078235439724e-16,
4.24625,
2.600078235439724e-16
],
[
0,
0,
4.24625
]
] | [
67,
13,
13,
13
] | [
1,
1,
1
] | -0.421743 | 0 | 0.000428 | 221 | 221 | [
"Ho",
"Al"
] |
mp-1892 | mp-1892 | Ba2N | # generated using pymatgen
data_Ba2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96232221
_cell_length_b 7.96232221
_cell_length_c 7.96232196
_cell_angle_alpha 29.57353276
_cell_angle_beta 29.57353276
_cell_angle_gamma 29.57352783
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_Ba2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06432630
_cell_length_b 4.06432630
_cell_length_c 22.82610163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.218476044684191,
2.5487316806854374,
7.905732035477582
],
[
1.5392072265940961,
0.929962901295563,
2.1312041907344494
],
[
0,
0,
0
]
] | [
[
3.929725769459977,
0,
1.0373071331060184
],
[
1.827957501818311,
3.4786945819810007,
1.0373071331060184
],
[
0,
0,
7.96232196
]
] | [
56,
56,
7
] | [
1,
1,
1
] | -0.525467 | 0 | 0 | 166 | 166 | [
"Ba",
"N"
] |
mp-754556 | mp-754556 | Nb3N5 | # generated using pymatgen
data_Nb3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56422313
_cell_length_b 5.56422313
_cell_length_c 10.40135800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.75032708
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91996600
_cell_length_b 10.41519000
_cell_length_c 10.40135800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.547751920694836e-16,
1.3559015100433396,
0.6154067474280008
],
[
2.547751920694836e-16,
1.3559015100433396,
4.5852722525719996
],
[
-1.5815629374947542e-17,
2.130322962432419,
7.8010185000000005
],
[
1.9599830000968406,
3.077272037157927,
2.60033950000... | [
[
3.919966000193682,
0,
1.1104359925777437e-15
],
[
-1.9599830000968417,
5.207594999590347,
3.4071040229480835e-16
],
[
0,
0,
10.401358
]
] | [
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.974297 | 0.7191 | 0.021783 | 63 | 63 | [
"N",
"Nb"
] |
mp-1018179 | mp-1018179 | AlAu2 | # generated using pymatgen
data_AlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07930990
_cell_length_b 5.07930990
_cell_length_c 5.07930990
_cell_angle_alpha 141.23937521
_cell_angle_beta 141.23937521
_cell_angle_gamma 55.97622959
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37100600
_cell_length_b 3.37100600
_cell_length_c 8.97051801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
1.8277601925319549,
2.0698382036987995,
0.1165943942782858
],
[
0.958735714123361,
1.0857156296822512,
2.7254664120848227
]
] | [
[
3.1799938031319854,
0,
-1.1186245472519194
],
[
-0.3934978964766703,
3.1555538333810507,
-1.118624546384972
],
[
0,
0,
5.079309899999999
]
] | [
13,
79,
79
] | [
1,
1,
1
] | -0.30625 | 0 | 0.010386 | 139 | 139 | [
"Al",
"Au"
] |
mp-28345 | mp-28345 | Zr6CI12 | # generated using pymatgen
data_Zr6CI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34505154
_cell_length_b 9.34505154
_cell_length_c 9.34505199
_cell_angle_alpha 106.77183093
_cell_angle_beta 106.77183093
_cell_angle_gamma 106.77183497
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr6CI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.00200198
_cell_length_b 15.00200198
_cell_length_c 10.52567007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.08742259144232693,
0.6928403089258472,
2.1582568604124717
],
[
-0.19463312187366563,
2.1467949148423853,
-0.7064926446916138
],
[
2.259422717927365,
0.2011089322609518,
0.017512786069591866
],
[
5.405813235317151,
7.48564412624913,
1.7935583774060475
... | [
[
8.947526899595559,
0,
-2.6966183760907407
],
[
-3.6291362557207365,
8.178484435174978,
-2.6966183760907407
],
[
0,
0,
9.34505199
]
] | [
40,
40,
40,
40,
40,
40,
6,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.192897 | 0.3001 | 0.002393 | 148 | 148 | [
"C",
"I",
"Zr"
] |
mp-559122 | mp-559122 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70435600
_cell_length_b 7.70435600
_cell_length_c 3.89855200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70435600
_cell_length_b 7.70435600
_cell_length_c 3.89855200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | [
[
0.13988784286399963,
5.702525476163999,
1.8503474761640004
],
[
0.13988784286399988,
2.0018305238360004,
5.854008523836
],
[
3.7586641571359998,
5.854008523836,
5.702525476164
],
[
3.758664157136,
1.8503474761640002,
2.0018305238360004
],
[
1.979... | [
[
3.898552,
0,
2.387174614054756e-16
],
[
-4.717557457445853e-16,
7.704356,
4.717557457445853e-16
],
[
0,
0,
7.704356
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.184235 | 1.256 | 0.000713 | 113 | 113 | [
"O",
"W"
] |
mp-1018807 | mp-1018807 | MoSe2 | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32873605
_cell_length_b 3.32873605
_cell_length_c 14.27258700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32873605
_cell_length_b 3.32873605
_cell_length_c 14.27258700
_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,
10.70444025
],
[
0,
0,
3.5681467500000017
],
[
1.6643679983336706,
0.9609233323962931,
9.033491399562001
],
[
2.4841758403399174e-17,
1.9218466647925867,
5.239095600438002
],
[
2.4841758403399174e-17,
1.9218466647925867,
1.897197899... | [
[
3.3287359966673415,
0,
9.42954163455992e-16
],
[
-1.6643679983336708,
2.8827699971888796,
2.038262974419452e-16
],
[
0,
0,
14.272587
]
] | [
42,
42,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.985234 | 1.3036 | 0.002488 | 194 | 194 | [
"Mo",
"Se"
] |
mp-28862 | mp-28862 | Y6RuI10 | # generated using pymatgen
data_Y6RuI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76045900
_cell_length_b 9.73435636
_cell_length_c 9.76451835
_cell_angle_alpha 107.02499638
_cell_angle_beta 96.84976072
_cell_angle_gamma 104.60744514
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y6RuI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76045900
_cell_length_b 9.73435636
_cell_length_c 9.76451835
_cell_angle_alpha 107.02499638
_cell_angle_beta 96.84976072
_cell_angle_gamma 104.60744514
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7563819198686397,
0.37157264228103193,
7.217725594485342
],
[
4.133713602367529,
8.500320827014415,
-1.2288798223215531
],
[
6.683861725383979,
2.4800402285133796,
-0.8926898310646764
],
[
2.531994782195854,
7.753848582401365,
5.030157320342257
],
... | [
[
7.705067180822291,
0,
-0.9255612511855933
],
[
-2.8149716585861215,
8.871893469295447,
-2.8501113266506177
],
[
0,
0,
9.76451835
]
] | [
39,
39,
39,
39,
39,
39,
44,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.436023 | 0 | 0 | 2 | 2 | [
"I",
"Ru",
"Y"
] |
mp-29900 | mp-29900 | NiGe2 | # generated using pymatgen
data_NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17940935
_cell_length_b 6.17940935
_cell_length_c 5.80088300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.97750445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80425600
_cell_length_b 10.91104999
_cell_length_c 5.80088300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.800883,
0.5919049435763395,
1.1126842845282336
],
[
2.900441500000001,
1.9702544707391667,
3.703755493013924
],
[
1.7352657930902209e-15,
4.532413885054673,
2.340785920556081
],
[
2.9004415000000012,
3.1540643578918455,
-0.2502852879296089
],
[
... | [
[
5.800883,
0,
3.5520163990891475e-16
],
[
1.9618806670618703e-15,
5.124318828631012,
-2.725939144915685
],
[
0,
0,
6.17940935
]
] | [
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.163952 | 0 | 0.039363 | 64 | 64 | [
"Ni",
"Ge"
] |
mp-1220202 | mp-1220202 | Nd4Zn3Au5 | # generated using pymatgen
data_Nd4Zn3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64907400
_cell_length_b 7.20214900
_cell_length_c 8.08896242
_cell_angle_alpha 89.73515802
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd4Zn3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20214900
_cell_length_b 4.64907400
_cell_length_c 8.08896242
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26484198
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3245369999999994,
3.6285911570286937,
6.404747748092957
],
[
2.324537,
0.02261450626420649,
5.794179780908013
],
[
-2.1526740061331171e-16,
3.515583444356189,
1.7192763050370885
],
[
-4.3846353527688977e-16,
7.1606529422551075,
2.3194688789416085
],
... | [
[
4.649074,
0,
2.8467367965495907e-16
],
[
-4.4099972469360265e-16,
7.202072058664487,
0.033290839660234696
],
[
0,
0,
8.08896242
]
] | [
60,
60,
60,
60,
30,
30,
30,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.689003 | 0 | 0 | 6 | 6 | [
"Au",
"Nd",
"Zn"
] |
mp-8695 | mp-8695 | MnPSe3 | # generated using pymatgen
data_MnPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36236210
_cell_length_b 8.36236210
_cell_length_c 8.36236261
_cell_angle_alpha 45.08955282
_cell_angle_beta 45.08955282
_cell_angle_gamma 45.08955064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41234824
_cell_length_b 6.41234824
_cell_length_c 22.49460583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3980352493272492,
0.9001799029202193,
4.994653402729083
],
[
6.975138027431188,
4.491216566541942,
8.284767167291898
],
[
3.7699207897811657,
2.4274115636177043,
7.643411311400387
],
[
4.603252486977271,
2.9639849058444567,
5.6360092586205965
],
[
... | [
[
5.922317819985795,
0,
2.458528980010491
],
[
2.4508554567726417,
5.391396469462162,
2.458528980010491
],
[
0,
0,
8.36236261
]
] | [
25,
25,
15,
15,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.540714 | 0 | 0 | 148 | 148 | [
"Mn",
"P",
"Se"
] |
mp-1104937 | mp-1104937 | Pr5Ru2 | # generated using pymatgen
data_Pr5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97157756
_cell_length_b 8.97157756
_cell_length_c 7.43693203
_cell_angle_alpha 83.93524978
_cell_angle_beta 83.93524978
_cell_angle_gamma 43.66772666
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.65602400
_cell_length_b 6.67335600
_cell_length_c 7.43693203
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.53538610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9720624609178933,
6.757906285923673,
0.43091799847720486
],
[
-0.06660274370916382,
4.325001209695373,
6.810091889651382
],
[
4.907780192369265,
0.6306987111556916,
5.272999103898929
],
[
5.946445396996322,
3.06360378738399,
-1.1061747872752448
],
... | [
[
6.194650656520067,
0,
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],
[
-0.3148080032329094,
7.388604997079364,
-0.7857290481293795
],
[
0,
0,
8.97157756
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.191179 | 0 | 0 | 15 | 15 | [
"Pr",
"Ru"
] |
mp-7948 | mp-7948 | ReSi | # generated using pymatgen
data_ReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80522500
_cell_length_b 4.80522500
_cell_length_c 4.80522500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | # generated using pymatgen
data_ReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80522500
_cell_length_b 4.80522500
_cell_length_c 4.80522500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
4.160940432,
3.046897068,
1.7583279320000005
],
[
3.046897068,
1.758327932,
4.160940432
],
[
1.7583279319999998,
4.160940432,
3.0468970680000003
],
[
0.644284568,
0.644284568,
0.6442845680000001
],
[
0.7481735325,
1.6544389675,
3.15078603... | [
[
4.805225,
0,
2.94235170771642e-16
],
[
-2.94235170771642e-16,
4.805225,
2.94235170771642e-16
],
[
0,
0,
4.805225
]
] | [
75,
75,
75,
75,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.265923 | 0 | 0.030877 | 198 | 198 | [
"Re",
"Si"
] |
mp-1227379 | mp-1227379 | Ce2NiSn4 | # generated using pymatgen
data_Ce2NiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89830941
_cell_length_b 8.89830941
_cell_length_c 4.50225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.52636517
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2NiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52709400
_cell_length_b 17.21119000
_cell_length_c 4.50225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.304286796855927e-16,
3.9202773483251425,
6.005873780714006
],
[
2.251127,
0.45417852667392317,
1.726704353131734
],
[
4.502254000000001,
3.0186013868895762,
2.5778653736965063
],
[
1.8178930092093712e-16,
1.1304442540964863,
4.297743948433189
],
[
... | [
[
4.502254,
0,
2.756835475024184e-16
],
[
7.040639075171848e-16,
4.3781729438283765,
-1.1515996548830756
],
[
0,
0,
8.89830941
]
] | [
58,
58,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.562118 | 0 | 0.010523 | 38 | 38 | [
"Ce",
"Ni",
"Sn"
] |
mp-756842 | mp-756842 | Li3Cr2NiO6 | # generated using pymatgen
data_Li3Cr2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61118722
_cell_length_b 6.61118722
_cell_length_c 5.89687377
_cell_angle_alpha 77.09764493
_cell_angle_beta 77.09764493
_cell_angle_gamma 25.73740650
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Cr2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.89026799
_cell_length_b 2.94485600
_cell_length_c 5.89687377
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.24073911
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0.7646419155938083,
3.814729856899236,
3.3470020996240617
],
[
1.805437216005652,
1.9253831431567938,
1.291599730958077
],
[
0.9076355681293523,
0.9918800461836822,
3.972916067337572
],
[
1.6624435634701074,
4.748232953872348,
... | [
[
2.870890036153012,
0,
-0.6558713712637896
],
[
-0.30081090455355164,
5.74011300005603,
-1.3167140181540729
],
[
0,
0,
6.61118722
]
] | [
3,
3,
3,
24,
24,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.107363 | 0 | 0.026682 | 12 | 12 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1208239 | mp-1208239 | Ti5CuSn3 | # generated using pymatgen
data_Ti5CuSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22547002
_cell_length_b 8.22547002
_cell_length_c 5.53806100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000015
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti5CuSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22547002
_cell_length_b 8.22547002
_cell_length_c 5.53806100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3845152500000013,
5.2007356633814235,
3.002646153391345
],
[
4.153545750000001,
1.922730321238756,
1.110088875257846
],
[
1.384515250000002,
7.123465984620178,
-1.8925572509025064
],
[
4.153545750000003,
7.123465984620178,
1.892557288200893
],
[
... | [
[
5.538061,
0,
3.391084338566395e-16
],
[
2.7272678896587654e-15,
7.123465984620178,
-4.1127349913508064
],
[
0,
0,
8.22547002
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
29,
29,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.347897 | 0 | 0 | 193 | 193 | [
"Cu",
"Sn",
"Ti"
] |
mp-1220822 | mp-1220822 | NaLaScNbO6 | # generated using pymatgen
data_NaLaScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69240413
_cell_length_b 5.69240413
_cell_length_c 8.13016686
_cell_angle_alpha 89.72470722
_cell_angle_beta 89.72470722
_cell_angle_gamma 90.65402142
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaLaScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00419801
_cell_length_b 8.09609001
_cell_length_c 8.13016686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.39156551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.169228853104495,
1.5057868526806086,
0.027350561273843468
],
[
1.458001008007657,
4.186179204944941,
0.02735056127384347
],
[
4.209392803276069,
1.466079697462613,
4.092433991273843
],
[
1.4178370578360833,
4.225886360162937,
4.092433991273843
],
[... | [
[
5.692338423358107,
0,
0.027350561273843464
],
[
-0.0651085622459552,
5.6919660576255495,
0.02735056127384347
],
[
0,
0,
8.13016686
]
] | [
11,
11,
57,
57,
21,
21,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.411659 | 2.9138 | 0.001289 | 12 | 12 | [
"La",
"Na",
"Nb",
"O",
"Sc"
] |
mp-1216176 | mp-1216176 | Y(CrFe3)3 | # generated using pymatgen
data_Y(CrFe3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70469500
_cell_length_b 6.36725968
_cell_length_c 6.36725968
_cell_angle_alpha 98.35662078
_cell_angle_beta 111.68135188
_cell_angle_gamma 68.31864812
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(CrFe3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70469500
_cell_length_b 8.32464599
_cell_length_c 8.41035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1742836917996953,
5.887688371318073,
7.2656051594634805
],
[
3.5744904156475905,
2.1362766741818016,
3.743703134069687
],
[
5.731437100745342,
3.7513643652650828,
4.685661308938402
],
[
5.163467840725242,
2.198174928727405,
6.114258301983463
],
[
... | [
[
4.371851303942577,
0,
1.7381229010747734
],
[
2.1635358203410067,
5.916483898451838,
0.9253793092646996
],
[
0,
0,
6.36725968
]
] | [
39,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.003442 | 0 | 0.023086 | 44 | 44 | [
"Cr",
"Fe",
"Y"
] |
mp-24522 | mp-24522 | CuH2SO5 | # generated using pymatgen
data_CuH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05668000
_cell_length_b 5.24511312
_cell_length_c 7.81662305
_cell_angle_alpha 108.98451663
_cell_angle_beta 108.00302617
_cell_angle_gamma 90.42178778
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CuH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05668000
_cell_length_b 5.24511312
_cell_length_c 7.81662305
_cell_angle_alpha 108.98451663
_cell_angle_beta 108.00302617
_cell_angle_gamma 90.42178778
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1069977774598323,
2.4619905734787646,
2.2737337251137393
],
[
0,
0,
0
],
[
3.7158454424569567,
1.9923412516819554,
4.108484799373517
],
[
0.4981501124627079,
2.931639895275574,
0.4389826508539614
],
[
-0.20278465907689333,
2.503632682038585... | [
[
4.809105926842268,
0,
-1.5628540580651085
],
[
-0.5951103719226029,
4.923981146957529,
-1.7063015417074123
],
[
0,
0,
7.81662305
]
] | [
29,
29,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.505551 | 0 | 0 | 2 | 2 | [
"Cu",
"H",
"O",
"S"
] |
mp-1228799 | mp-1228799 | AsP | # generated using pymatgen
data_AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51332400
_cell_length_b 4.65136707
_cell_length_c 5.91724702
_cell_angle_alpha 92.18703437
_cell_angle_beta 72.73021543
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsP... | # generated using pymatgen
data_AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30096534
_cell_length_b 3.51332400
_cell_length_c 4.65136707
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.29034001
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As... | [
[
2.0088901902421994,
1.9412356475749248,
0.5445531855367529
],
[
1.2908602873747685,
2.706415664251385,
4.152184199383432
],
[
2.986065935881266,
4.308995551338774,
3.687738966802726
],
[
0.31368454173570254,
0.3386557604875359,
1.008998418117459
]
] | [
[
3.3549341990502333,
0,
-1.0430062555033734
],
[
-0.05518372143326453,
4.647651311826309,
-0.17750397304948975
],
[
0,
0,
5.917247613473047
]
] | [
33,
33,
15,
15
] | [
1,
1,
1
] | 0.059072 | 0.4582 | 0.059072 | 12 | 12 | [
"As",
"P"
] |
mp-1227660 | mp-1227660 | Ca2ZnGa3 | # generated using pymatgen
data_Ca2ZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79735532
_cell_length_b 5.79735532
_cell_length_c 7.36733105
_cell_angle_alpha 50.66328581
_cell_angle_beta 50.66328581
_cell_angle_gamma 45.81605479
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2ZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68024600
_cell_length_b 4.51327600
_cell_length_c 7.36733105
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.48387681
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4834107207505993,
1.5566276841145308,
5.727009242137856
],
[
3.6512595877400096,
3.7766550590891326,
2.9570871045812264
],
[
4.896354127559858,
3.847940072659859,
5.812553217040891
],
[
1.229807137808187,
1.5125585484617599,
2.891725010725323
],
[
... | [
[
4.1587535182964706,
0,
1.753405093442437
],
[
1.974608338370529,
5.33330940975071,
1.1251939193909735
],
[
0,
0,
5.8086007403063
]
] | [
20,
20,
30,
31,
31,
31
] | [
1,
1,
1
] | -0.483226 | 0 | 0 | 8 | 8 | [
"Ca",
"Ga",
"Zn"
] |
mp-1188195 | mp-1188195 | YB2Ru | # generated using pymatgen
data_YB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32639900
_cell_length_b 5.92445900
_cell_length_c 6.36267700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32639900
_cell_length_b 5.92445900
_cell_length_c 6.36267700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.9947992500000002,
2.89593480379,
1.0379244109790002
],
[
3.99479925,
5.85816430379,
2.1434140890210003
],
[
1.3315997499999999,
3.0285241962100002,
5.324752589021
],
[
1.33159975,
0.06629469621,
4.219262910979
],
[
4.8768509244,
0.771174979... | [
[
5.326399,
0,
3.2614787431658315e-16
],
[
-3.6276848755148644e-16,
5.924459,
3.6276848755148644e-16
],
[
0,
0,
6.362677
]
] | [
39,
39,
39,
39,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.598274 | 0 | 0 | 62 | 62 | [
"B",
"Ru",
"Y"
] |
mp-23503 | mp-23503 | Na3InCl6 | # generated using pymatgen
data_Na3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00569402
_cell_length_b 7.00569402
_cell_length_c 12.59734800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000020
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00569402
_cell_length_b 7.00569402
_cell_length_c 12.59734800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5028469994108975,
2.022369666191449,
12.079924528248
],
[
3.5028469994108975,
2.022369666191449,
6.816097471752002
],
[
0,
0,
3.1493369999999987
],
[
0,
0,
9.448011000000001
],
[
4.256908529162124e-16,
4.044739332382899,
0.5174234717520... | [
[
7.005693998821793,
0,
1.9845515927671943e-15
],
[
-3.5028469994108966,
6.067108998574349,
4.289750378699377e-16
],
[
0,
0,
12.597348
]
] | [
11,
11,
11,
11,
11,
11,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.905974 | 3.7918 | 0 | 163 | 163 | [
"Cl",
"In",
"Na"
] |
mp-1186612 | mp-1186612 | PmMg3 | # generated using pymatgen
data_PmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77960598
_cell_length_b 6.77960598
_cell_length_c 5.21153200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999980
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77960598
_cell_length_b 6.77960598
_cell_length_c 5.21153200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.908649000000001,
1.957103672720514,
3.3898029831684195
],
[
1.3028830000000016,
3.9142073454410267,
-1.3663161758303622e-8
],
[
3.908649000000002,
4.919735898826063,
-1.7416197769812987
],
[
3.908649000000002,
4.919735898826062,
1.741626522241042
],
... | [
[
5.211532,
0,
3.191142991227002e-16
],
[
2.247871758579819e-15,
5.871311018161539,
-3.389803010494743
],
[
0,
0,
6.77960598
]
] | [
61,
61,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.093747 | 0 | 0.025024 | 194 | 194 | [
"Mg",
"Pm"
] |
mp-1038949 | mp-1038949 | CeMg5 | # generated using pymatgen
data_CeMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79836578
_cell_length_b 5.79836578
_cell_length_c 5.35231200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79836578
_cell_length_b 5.79836578
_cell_length_c 5.35231200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.676156,
0,
1.6386729397094922e-16
],
[
6.775335071826814e-16,
1.7696783327215122,
1.0217241575846354
],
[
1.2449945906519392e-15,
3.251853861211579,
-1.8774587978635369
],
[
5.352312000000002,
5.0215321939330915,
0.8557341968090189
],
[
2.67615... | [
[
5.352312,
0,
3.2773458794189845e-16
],
[
1.9225280978346206e-15,
5.0215321939330915,
-2.8991831117349416
],
[
0,
0,
5.79836578
]
] | [
58,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.050371 | 0 | 0.069176 | 189 | 189 | [
"Ce",
"Mg"
] |
mp-22151 | mp-22151 | BaGePt | # generated using pymatgen
data_BaGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85133700
_cell_length_b 6.85133700
_cell_length_c 6.85133700
_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_BaGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85133700
_cell_length_b 6.85133700
_cell_length_c 6.85133700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9311104009739999,
0.931110400974,
0.9311104009740001
],
[
4.356778900974,
2.494558099026,
5.920226599026001
],
[
2.4945580990259995,
5.920226599026,
4.356778900974001
],
[
5.920226599026,
4.356778900974,
2.4945580990260003
],
[
2.34447956204099... | [
[
6.851337,
0,
4.195233963464915e-16
],
[
-4.195233963464915e-16,
6.851337,
4.195233963464915e-16
],
[
0,
0,
6.851337
]
] | [
56,
56,
56,
56,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.897962 | 0 | 0 | 198 | 198 | [
"Ba",
"Ge",
"Pt"
] |
mp-29662 | mp-29662 | TlBiSe2 | # generated using pymatgen
data_TlBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03265633
_cell_length_b 8.03265633
_cell_length_c 8.03265640
_cell_angle_alpha 31.15736449
_cell_angle_beta 31.15736449
_cell_angle_gamma 31.15736784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31452378
_cell_length_b 4.31452378
_cell_length_c 22.90997093
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0362504326973063,
1.8438811616629396,
5.175042939779813
],
[
0,
0,
0
],
[
4.486843366921906,
2.7248101376967018,
8.004785791900735
],
[
1.5856574984727065,
0.9629521856291766,
2.3453000876588885
]
] | [
[
4.156018980680718,
0,
1.158714739779812
],
[
1.9164818847138938,
3.6877623233258783,
1.158714739779812
],
[
0,
0,
8.0326564
]
] | [
81,
83,
34,
34
] | [
1,
1,
1
] | -0.68609 | 0.3475 | 0 | 166 | 166 | [
"Bi",
"Se",
"Tl"
] |
mp-1101907 | mp-1101907 | LuFe2 | # generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06400003
_cell_length_b 5.06400003
_cell_length_c 8.24055300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98829415
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06400003
_cell_length_b 5.06400003
_cell_length_c 8.24055300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0005973639424385347,
2.924046587371333,
3.607013656395
],
[
2.532298696971219,
1.4620232936856665,
4.633539343604999
],
[
2.532298696971219,
1.4620232936856665,
7.727290156395
],
[
0.0005973639424385347,
2.924046587371333,
0.5132628436050006
],
[
... | [
[
5.06400003,
0,
3.1008057138108003e-16
],
[
-2.531103969086342,
4.386069881057,
3.1008057138108003e-16
],
[
0,
0,
8.240553
]
] | [
71,
71,
71,
71,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.151577 | 0 | 0.023484 | 194 | 194 | [
"Fe",
"Lu"
] |
mp-10301 | mp-10301 | Sr2ScIrO6 | # generated using pymatgen
data_Sr2ScIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69036881
_cell_length_b 5.69036881
_cell_length_c 5.74219221
_cell_angle_alpha 59.85534468
_cell_angle_beta 59.85534468
_cell_angle_gamma 59.94374920
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2ScIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85880000
_cell_length_b 5.68553000
_cell_length_c 5.74219221
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.43007170
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.104483970288876,
1.1506982848420328,
4.2680334142784435
],
[
2.493985163867334,
3.5133430452731744,
7.069545292363782
],
[
2.464551739463466,
0,
7.12074563337079
],
[
0.8346828276146389,
2.3320206650576036,
4.251998060798475
],
[
4.874044621932... | [
[
4.929103478926932,
0,
2.833582585045275
],
[
1.6693656552292777,
4.664041330115207,
2.8000417807487983
],
[
0,
0,
5.703954340848152
]
] | [
38,
38,
21,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.806657 | 0 | 0 | 12 | 12 | [
"Ir",
"O",
"Sc",
"Sr"
] |
mp-1080428 | mp-1080428 | NbBr4 | # generated using pymatgen
data_NbBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60863970
_cell_length_b 7.60863970
_cell_length_c 9.17697899
_cell_angle_alpha 54.75377760
_cell_angle_beta 54.75377760
_cell_angle_gamma 57.20248943
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.36035399
_cell_length_b 7.28467800
_cell_length_c 9.17697899
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.09427667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.054954208024841,
0,
2.6505828020796924
],
[
1.3966002516603524,
0,
0.7323121943527028
],
[
5.831506551657652,
1.577551953349815,
4.565394852464653
],
[
3.556367663877428,
5.07348141392191,
8.904336041399379
],
[
6.955415353536828,
5.0475889... | [
[
6.451554459685193,
0,
3.3828949964323947
],
[
2.936319755849887,
6.651033367271724,
2.2434748768951955
],
[
0,
0,
7.843361020536443
]
] | [
41,
41,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.326316 | 0.8733 | 0 | 12 | 12 | [
"Br",
"Nb"
] |
mvc-15332 | mvc-15332 | Ca(NiO2)2 | # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07991020
_cell_length_b 6.25030257
_cell_length_c 6.25191539
_cell_angle_alpha 89.97059518
_cell_angle_beta 120.75910702
_cell_angle_gamma 120.95046762
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07813410
_cell_length_b 6.07991020
_cell_length_c 6.09838304
_cell_angle_alpha 93.12091220
_cell_angle_beta 118.21373762
_cell_angle_gamma 118.12699498
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.5124309113714975,
3.337880711875161,
3.1379394838400634
],
[
4.556175836467919,
1.083673184840925,
-0.24396066474490996
],
[
-0.000002899959685842913,
0.0000663197271855261,
3.0483809110302627
],
[
1.5220364680136906,
2.210843268085229,
1.447413587035... | [
[
6.069288187854834,
0,
-0.3278032704714816
],
[
-3.02566513338604,
4.421315145698219,
-2.8744792438101934
],
[
0,
0,
6.096864839413305
]
] | [
20,
20,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.607313 | 0.6596 | 0.054742 | 2 | 2 | [
"Ca",
"Ni",
"O"
] |
mp-1223327 | mp-1223327 | La2CO5 | # generated using pymatgen
data_La2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09957479
_cell_length_b 4.09957479
_cell_length_c 15.98046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.24407791
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14632600
_cell_length_b 7.07347401
_cell_length_c 15.98046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.030433073735619796,
2.3798816781009724,
9.503963093040001
],
[
2.0616899419052412,
1.1892003856308078,
6.4764969069600005
],
[
2.0616899419052412,
1.1892003856308078,
1.5137330930400026
],
[
0.030433073735619796,
2.3798816781009724,
14.46672690696
],... | [
[
4.09957479,
0,
2.5102655722193416e-16
],
[
-2.002769608388601,
3.577069660283193,
2.5102655722193416e-16
],
[
0,
0,
15.98046
]
] | [
57,
57,
57,
57,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.257277 | 4.0322 | 0.02084 | 40 | 40 | [
"C",
"La",
"O"
] |
mp-30183 | mp-30183 | ZrAl5Ni2 | # generated using pymatgen
data_ZrAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82588858
_cell_length_b 7.82588858
_cell_length_c 7.82588858
_cell_angle_alpha 150.22691823
_cell_angle_beta 150.22691823
_cell_angle_gamma 42.60841357
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02103200
_cell_length_b 4.02103200
_cell_length_c 14.58220599
_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
],
[
1.8057323374906227,
1.938178639006471,
6.7928622237757645
],
[
0.39566189392233453,
2.510235940666509,
1.4884136927999294
],
[
2.4760014653183533,
0.572057301660038,
1.4884136931195662
],
[
3.2158027810589105,
1.3661213373464327,... | [
[
3.886071908886641,
0,
-1.0330263559045973
],
[
-0.2746072339053957,
3.8763572780129434,
-1.0330263565438715
],
[
0,
0,
7.82588858
]
] | [
40,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.590542 | 0 | 0 | 139 | 139 | [
"Zr",
"Al",
"Ni"
] |
mp-1221068 | mp-1221068 | NaErTi2O6 | # generated using pymatgen
data_NaErTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31039500
_cell_length_b 5.52733100
_cell_length_c 7.61137400
_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_NaErTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31039500
_cell_length_b 5.52733100
_cell_length_c 7.61137400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6224429836399996,
3.945812362963,
3.8056870000000003
],
[
5.27764048364,
1.5815186370370002,
4.2000236309897315e-16
],
[
0.09952211269499994,
0.986678329479,
3.805687
],
[
2.7547196126949993,
4.540652670521,
4.467127157614396e-16
],
[
2.7197612... | [
[
5.310395,
0,
3.2516791194790544e-16
],
[
-3.3845141084889697e-16,
5.527331,
3.3845141084889697e-16
],
[
0,
0,
7.611374
]
] | [
11,
11,
68,
68,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.446763 | 0.0001 | 0.011495 | 31 | 31 | [
"Er",
"Na",
"O",
"Ti"
] |
mp-3092 | mp-3092 | DyB2Ru3 | # generated using pymatgen
data_DyB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50909952
_cell_length_b 5.50909952
_cell_length_c 3.03671600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999426
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50909952
_cell_length_b 5.50909952
_cell_length_c 3.03671600
_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
],
[
3.0367160000000015,
3.180680274835106,
-3.1864658071472094e-7
],
[
3.0367160000000006,
1.590340137417553,
2.7545496006767087
],
[
1.518358000000001,
2.3855102061263294,
1.377274641015064
],
[
1.518358000000001,
2.3855102061263294... | [
[
3.036716,
0,
1.859452264659777e-16
],
[
1.826617941229208e-15,
4.771020412252659,
-2.75455023796987
],
[
0,
0,
5.5090995199999995
]
] | [
66,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.473337 | 0 | 0 | 191 | 191 | [
"Dy",
"B",
"Ru"
] |
mp-556792 | mp-556792 | LiCaCrF6 | # generated using pymatgen
data_LiCaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19448254
_cell_length_b 5.19448254
_cell_length_c 9.91370100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000693
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19448254
_cell_length_b 5.19448254
_cell_length_c 9.91370100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5972409979469897,
1.4995179987415277,
7.435275750000001
],
[
8.840942762278057e-17,
2.9990359974830554,
2.478425250000001
],
[
0,
0,
0
],
[
0,
0,
4.9568505
],
[
8.840942762278057e-17,
2.9990359974830554,
7.435275750000001
],
[
2... | [
[
5.1944819958939785,
0,
1.4714769900434725e-15
],
[
-2.59724099794699,
4.498553996224584,
3.1807032079189067e-16
],
[
0,
0,
9.913701
]
] | [
3,
3,
20,
20,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.505497 | 3.819 | 0 | 163 | 163 | [
"Ca",
"Cr",
"F",
"Li"
] |
mp-22812 | mp-22812 | In2Ir | # generated using pymatgen
data_In2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33703198
_cell_length_b 9.47525498
_cell_length_c 5.66435312
_cell_angle_alpha 81.96121555
_cell_angle_beta 65.17916701
_cell_angle_gamma 32.85961744
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47925600
_cell_length_b 9.91551001
_cell_length_c 18.14110200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6226139026271915,
4.036068685498953,
5.529749885099354
],
[
2.622613905546392,
0.9216863170056191,
5.529749883897993
],
[
7.4194114531824225,
4.957755002504573,
3.861061280608929
],
[
2.622613904950715,
1.5571911842466664,
0.7921223899779863
],
[
... | [
[
5.245227812820628,
0,
1.5842447787546112
],
[
2.622613901763268,
4.957755002504574,
0.79212239128974
],
[
0,
0,
9.4752549883303
]
] | [
49,
49,
49,
49,
49,
49,
49,
49,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.161808 | 0 | 0 | 70 | 70 | [
"In",
"Ir"
] |
mp-1184890 | mp-1184890 | HoPaRu2 | # generated using pymatgen
data_HoPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83547618
_cell_length_b 4.83547618
_cell_length_c 4.83547618
_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_HoPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83839599
_cell_length_b 6.83839599
_cell_length_c 6.83839599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.791763474183024,
1.974074884063729,
4.83547618
],
[
0,
0,
0
],
[
4.1876452112745355,
2.9611123260955945,
7.253214269999999
],
[
1.3958817370915113,
0.9870374420318638,
2.4177380899999994
]
] | [
[
4.187645211274535,
0,
2.4177380899999994
],
[
1.3958817370915126,
3.9481497681274607,
2.4177380899999994
],
[
0,
0,
4.83547618
]
] | [
67,
91,
44,
44
] | [
1,
1,
1
] | -0.421436 | 0 | 0 | 225 | 225 | [
"Ho",
"Pa",
"Ru"
] |
mp-1187991 | mp-1187991 | Yb3P | # generated using pymatgen
data_Yb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62190339
_cell_length_b 6.62436651
_cell_length_c 5.21272254
_cell_angle_alpha 89.96806388
_cell_angle_beta 90.05153703
_cell_angle_gamma 119.83701952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Yb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62313495
_cell_length_b 6.62313495
_cell_length_c 5.21272254
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.906034405486221,
4.736770450286086,
5.039820708424666
],
[
3.9077151984836713,
2.0154486443127437,
6.6172625532783815
],
[
3.9064724924688417,
4.736466011395016,
8.177349914697167
],
[
1.302634539947427,
1.008198212883037,
4.874527694707822
],
[
... | [
[
5.212721730244996,
0,
-0.002905521582195095
],
[
-0.004119948681333723,
5.744130020186176,
3.2946255999297254
],
[
0,
0,
6.62436651
]
] | [
70,
70,
70,
70,
70,
70,
15,
15
] | [
1,
1,
1
] | -0.398086 | 0 | 0.019729 | 194 | 194 | [
"P",
"Yb"
] |
mp-867257 | mp-867257 | CaPrCd2 | # generated using pymatgen
data_CaPrCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46815715
_cell_length_b 5.46815715
_cell_length_c 5.46815715
_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_CaPrCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73314200
_cell_length_b 7.73314200
_cell_length_c 7.73314200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.157042002523677,
2.232365808475249,
5.46815715
],
[
0,
0,
0
],
[
1.5785210012618398,
1.116182904237623,
2.734078575
],
[
4.735563003785515,
3.3485487127128737,
8.202235725
]
] | [
[
4.735563003785515,
0,
2.7340785750000003
],
[
1.5785210012618385,
4.464731616950498,
2.7340785750000003
],
[
0,
0,
5.468157149999999
]
] | [
20,
59,
48,
48
] | [
1,
1,
1
] | -0.372313 | 0 | 0 | 225 | 225 | [
"Ca",
"Pr",
"Cd"
] |
mp-1216787 | mp-1216787 | TiNb2ZnO8 | # generated using pymatgen
data_TiNb2ZnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80209300
_cell_length_b 4.74141800
_cell_length_c 5.03271067
_cell_angle_alpha 88.51745870
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TiNb2ZnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74141800
_cell_length_b 5.80209300
_cell_length_c 5.03271067
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.48254130
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.305604999925864,
2.515512997612477,
4.827486428325001
],
[
2.240500999851728,
5.031025995224954,
1.0919887151580003
],
[
-0.13020800014827155,
5.031025995224954,
3.9657015550350003
],
[
-0.06510400007413578,
2.515512997612477,
1.7925740386290003
],
... | [
[
4.7414179999999995,
0,
2.903281188559822e-16
],
[
-0.13020800014827155,
5.031025995224954,
3.081646506525116e-16
],
[
0,
0,
5.802093
]
] | [
22,
41,
41,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.918317 | 2.4236 | 0.03068 | 3 | 3 | [
"Nb",
"O",
"Ti",
"Zn"
] |
mp-4809 | mp-4809 | Ga2HgS4 | # generated using pymatgen
data_Ga2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55861392
_cell_length_b 6.55861392
_cell_length_c 6.55861392
_cell_angle_alpha 128.98983843
_cell_angle_beta 128.98983843
_cell_angle_gamma 75.02692470
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ga2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64816200
_cell_length_b 5.64816200
_cell_length_c 10.40472000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.40421379568949445,
3.722947105801277,
0.8472584843747861
],
[
1.9687199501011274,
2.481964737200851,
4.12656544433035
],
[
0,
0,
0
],
[
0.5439895346897352,
0.6589566737973511,
4.1116438226343
],
[
3.945271486653547,
2.035305399164711,
-... | [
[
5.097732258924394,
0,
-2.432048475758522
],
[
-1.160292358722139,
4.963929474401704,
-2.4320484755807783
],
[
0,
0,
6.55861392
]
] | [
31,
31,
80,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.828017 | 1.5693 | 0 | 82 | 82 | [
"Ga",
"Hg",
"S"
] |
mp-1111229 | mp-1111229 | K2NaNdCl6 | # generated using pymatgen
data_K2NaNdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72219436
_cell_length_b 7.72219436
_cell_length_c 7.72219436
_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_K2NaNdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92083200
_cell_length_b 10.92083200
_cell_length_c 10.92083200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2292054962403065,
1.5762863230498407,
3.861097179999999
],
[
6.687616488720914,
4.728858969149526,
11.58329154
],
[
4.4584109924806095,
3.152572646099683,
7.72219436
],
[
0,
0,
0
],
[
3.3400720959487575,
4.734142680904388,
5.78517457112... | [
[
6.687616488720914,
0,
3.8610971800000007
],
[
2.229205496240303,
6.305145292199368,
3.8610971800000002
],
[
0,
0,
7.722194359999998
]
] | [
19,
19,
11,
60,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.39688 | 4.8411 | 0.064558 | 225 | 225 | [
"Cl",
"K",
"Na",
"Nd"
] |
mp-974713 | mp-974713 | K2H4Pt | # generated using pymatgen
data_K2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63688400
_cell_length_b 5.63688400
_cell_length_c 8.20371800
_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_K2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63688400
_cell_length_b 5.63688400
_cell_length_c 8.20371800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.818442,
0,
2.0509295
],
[
-1.7257979869412323e-16,
2.818442,
2.0509295
],
[
2.818442,
0,
6.152788500000001
],
[
-1.7257979869412323e-16,
2.818442,
6.152788500000001
],
[
1.177268860284,
1.177268860284,
1.4417385414826533e-16
],
[
... | [
[
5.636884,
0,
3.4515959738824646e-16
],
[
-3.4515959738824646e-16,
5.636884,
3.4515959738824646e-16
],
[
0,
0,
8.203718
]
] | [
19,
19,
19,
19,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | -0.402911 | 3.3158 | 0.008648 | 136 | 136 | [
"H",
"K",
"Pt"
] |
mp-1094734 | mp-1094734 | CaMg3 | # generated using pymatgen
data_CaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29728197
_cell_length_b 5.29728197
_cell_length_c 5.29728197
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49148801
_cell_length_b 7.49148801
_cell_length_c 7.49148801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.0583871713528517,
2.1626063083575455,
5.297281970000001
],
[
0,
0,
0
],
[
4.5875807570292775,
3.2439094625363176,
7.945922955000001
],
[
1.5291935856764256,
1.0813031541787723,
2.648640985
]
] | [
[
4.587580757029277,
0,
2.6486409850000006
],
[
1.5291935856764256,
4.325212616715089,
2.6486409850000006
],
[
0,
0,
5.29728197
]
] | [
20,
12,
12,
12
] | [
1,
1,
1
] | -0.049489 | 0 | 0.036234 | 225 | 225 | [
"Ca",
"Mg"
] |
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