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-10884 | mp-10884 | AlFeCo2 | # generated using pymatgen
data_AlFeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03323101
_cell_length_b 4.03323101
_cell_length_c 4.03323101
_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_AlFeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70384999
_cell_length_b 5.70384999
_cell_length_c 5.70384999
_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
],
[
2.328587009327446,
1.64655966487834,
4.03323101
],
[
1.1642935046637235,
0.82327983243917,
2.0166155050000003
],
[
3.4928805139911696,
2.4698394973175093,
6.049846514999999
]
] | [
[
3.492880513991169,
0,
2.0166155049999994
],
[
1.164293504663724,
3.2931193297566788,
2.0166155049999994
],
[
0,
0,
4.03323101
]
] | [
13,
26,
27,
27
] | [
1,
1,
1
] | -0.371349 | 0 | 0 | 225 | 225 | [
"Al",
"Fe",
"Co"
] |
mp-755193 | mp-755193 | Li2FeF6 | # generated using pymatgen
data_Li2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76816300
_cell_length_b 4.76816300
_cell_length_c 8.87754100
_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_Li2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76816300
_cell_length_b 4.76816300
_cell_length_c 8.87754100
_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,
3.074390101251
],
[
0,
0,
5.803150898749
],
[
2.3840815,
2.3840815,
1.3643803987490004
],
[
2.3840815,
2.3840815,
7.513160601251001
],
[
0,
0,
0
],
[
2.3840815,
2.3840815,
4.4387705
],
[
0.8818145288939998,
... | [
[
4.768163,
0,
2.9196577778814206e-16
],
[
-2.9196577778814206e-16,
4.768163,
2.9196577778814206e-16
],
[
0,
0,
8.877541
]
] | [
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.633665 | 0.3126 | 0 | 136 | 136 | [
"F",
"Fe",
"Li"
] |
mp-996967 | mp-996967 | TlCuO2 | # generated using pymatgen
data_TlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25176000
_cell_length_b 6.25176000
_cell_length_c 6.25176048
_cell_angle_alpha 32.86114344
_cell_angle_beta 32.86114344
_cell_angle_gamma 32.86114630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53666192
_cell_length_b 3.53666192
_cell_length_c 17.72672034
_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
],
[
2.470426379065897,
1.5090600008450132,
4.126237099118643
],
[
1.961696415677615,
1.198302292991001,
5.8513544100222195
],
[
2.979156342454179,
1.8198177086990246,
2.4011197882150674
]
] | [
[
3.3922357094096802,
0,
1.0003568591186445
],
[
1.5486170487221138,
3.0181200016900265,
1.0003568591186445
],
[
0,
0,
6.25176048
]
] | [
81,
29,
8,
8
] | [
1,
1,
1
] | -0.928585 | 0 | 0.046273 | 166 | 166 | [
"Cu",
"O",
"Tl"
] |
mp-1213956 | mp-1213956 | CaUI6 | # generated using pymatgen
data_CaUI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66277764
_cell_length_b 7.66277764
_cell_length_c 14.15339300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999692
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaUI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66277764
_cell_length_b 7.66277764
_cell_length_c 14.15339300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1779980323929046e-15,
4.424106664540684,
3.5383482500000007
],
[
3.8313889983671783,
2.212053332270342,
10.615044750000001
],
[
0,
0,
7.0766965
],
[
0,
0,
0
],
[
1.250707130459986,
2.1167558626628042,
5.323812930343001
],
[
2.58... | [
[
7.662777996734355,
0,
2.1706883402269774e-15
],
[
-3.831388998367176,
6.636159996811027,
4.692098054701954e-16
],
[
0,
0,
14.153393
]
] | [
20,
20,
92,
92,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.379314 | 0.3119 | 0.049846 | 163 | 163 | [
"Ca",
"I",
"U"
] |
mp-30973 | mp-30973 | Ni3(BiSe)2 | # generated using pymatgen
data_Ni3(BiSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97450621
_cell_length_b 6.97450621
_cell_length_c 8.13408099
_cell_angle_alpha 56.51246717
_cell_angle_beta 56.51246717
_cell_angle_gamma 72.21824812
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ni3(BiSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26935200
_cell_length_b 8.22050200
_cell_length_c 8.13408099
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.07488217
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.7693525115672825,
4.228625875795074,
1.4130560830423224
],
[
4.2150099823590885,
1.5881479374589265,
1.13568737293809
],
[
5.000341702058464,
0.09818714196772758,
3.806428927139588
],
[
-1.5546842312666596,
5.718586671286274,
-1.2576854711591745
],
... | [
[
6.548491137532545,
0,
-2.4002084690681147
],
[
-3.1028336667407395,
5.8167738132540014,
-2.276247463548567
],
[
0,
0,
7.225199388597095
]
] | [
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.367382 | 0 | 0 | 12 | 12 | [
"Bi",
"Ni",
"Se"
] |
mp-1189988 | mp-1189988 | Nb4CrSi3 | # generated using pymatgen
data_Nb4CrSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95006400
_cell_length_b 7.45541303
_cell_length_c 7.45541303
_cell_angle_alpha 83.67261943
_cell_angle_beta 70.61113294
_cell_angle_gamma 70.61113294
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb4CrSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94559199
_cell_length_b 9.94559199
_cell_length_c 4.95006400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.996519007712374,
2.1182529401409806,
8.16905000456184
],
[
2.007478865936574,
4.914342601569752,
1.7513304451259997
],
[
3.9661188554867395,
6.047026504708764,
3.6414324574717125
],
[
3.0378790181622066,
0.9855690370019672,
6.278947992216127
],
[
... | [
[
4.669331916753914,
0,
1.6433116123484373
],
[
2.3346659568950323,
7.032595541710732,
0.8216558064782941
],
[
0,
0,
7.455413030861107
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
24,
24,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.562432 | 0 | 0.027335 | 140 | 140 | [
"Cr",
"Nb",
"Si"
] |
mp-865954 | mp-865954 | LiHo2Rh | # generated using pymatgen
data_LiHo2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92102196
_cell_length_b 4.92102196
_cell_length_c 4.92102196
_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_LiHo2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95937600
_cell_length_b 6.95937600
_cell_length_c 6.95937600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.841153353294061,
2.0089988025051277,
4.92102196
],
[
4.2617300299410905,
3.0134982037576923,
7.3815329400000005
],
[
1.42057667664703,
1.0044994012525639,
2.4605109799999996
],
[
0,
0,
0
]
] | [
[
4.2617300299410905,
0,
2.46051098
],
[
1.42057667664703,
4.017997605010257,
2.4605109800000005
],
[
0,
0,
4.92102196
]
] | [
3,
67,
67,
45
] | [
1,
1,
1
] | -0.500706 | 0 | 0.01167 | 225 | 225 | [
"Ho",
"Li",
"Rh"
] |
mp-1187052 | mp-1187052 | Th3Pa | # generated using pymatgen
data_Th3Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92989800
_cell_length_b 4.92989800
_cell_length_c 4.92989800
_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_Th3Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92989800
_cell_length_b 4.92989800
_cell_length_c 4.92989800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.5093459514557344e-16,
2.464949,
2.464949
],
[
2.464949,
0,
2.464949
],
[
2.464949,
2.464949,
3.018691902911469e-16
],
[
0,
0,
0
]
] | [
[
4.929898,
0,
3.018691902911469e-16
],
[
-3.018691902911469e-16,
4.929898,
3.018691902911469e-16
],
[
0,
0,
4.929898
]
] | [
90,
90,
90,
91
] | [
1,
1,
1
] | 0.064212 | 0 | 0.064212 | 221 | 221 | [
"Pa",
"Th"
] |
mp-1080575 | mp-1080575 | SrZrO3 | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87072125
_cell_length_b 5.87072125
_cell_length_c 5.87072125
_cell_angle_alpha 119.74222820
_cell_angle_beta 119.71857535
_cell_angle_gamma 90.46759678
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89358000
_cell_length_b 5.89567600
_cell_length_c 8.26850599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7254704648926973,
1.2604936850536645,
2.8975841752903677
],
[
-0.007410339832346444,
3.5398691908890463,
0.012768666058966316
],
[
3.407704228678125,
2.4001814379713555,
-0.0010522680471617347
],
[
0,
0,
0
],
[
-2.386352192045209,
4.0141114... | [
[
5.0973483322958995,
0,
-2.9124573774436575
],
[
-3.379288207235549,
4.800362875942712,
-0.047911031207008896
],
[
0,
0,
5.870721250000001
]
] | [
38,
38,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.656454 | 3.4687 | 0.005792 | 74 | 74 | [
"O",
"Sr",
"Zr"
] |
mp-1206179 | mp-1206179 | Ba2PuTiO6 | # generated using pymatgen
data_Ba2PuTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96126796
_cell_length_b 5.96126796
_cell_length_c 5.96126796
_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_Ba2PuTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43050600
_cell_length_b 8.43050600
_cell_length_c 8.43050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.162609492126236,
3.6505161805004995,
8.94190194
],
[
1.720869830708745,
1.2168387268334988,
2.980633979999999
],
[
3.4417396614174907,
2.4336774536669994,
5.961267959999999
],
[
0,
0,
0
],
[
2.539532351792493,
3.709591267010812,
4.39859... | [
[
5.162609492126237,
0,
2.9806339799999995
],
[
1.7208698307087442,
4.867354907334,
2.98063398
],
[
0,
0,
5.961267959999999
]
] | [
56,
56,
94,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.448744 | 0.2462 | 0.02555 | 225 | 225 | [
"Ba",
"O",
"Pu",
"Ti"
] |
mp-570781 | mp-570781 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33379786
_cell_length_b 4.33379786
_cell_length_c 45.35168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999785
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33379786
_cell_length_b 4.33379786
_cell_length_c 45.35168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1668990004182302,
1.2510596669902168,
20.790937601782
],
[
2.1668990004182302,
1.2510596669902168,
28.347163912827998
],
[
0,
0,
13.226321228270994
],
[
5.242805819267811e-16,
2.5021193339804335,
43.457621060604
],
[
0,
0,
35.9027553002... | [
[
4.3337980008364605,
0,
1.2276650574144009e-15
],
[
-2.16689900041823,
3.7531790009706505,
2.653685838700324e-16
],
[
0,
0,
45.351689
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.839046 | 1.9816 | 0.000062 | 156 | 156 | [
"Cd",
"I"
] |
mp-19302 | mp-19302 | NaCaVO4 | # generated using pymatgen
data_NaCaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57766147
_cell_length_b 5.57766147
_cell_length_c 7.20486900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.19745648
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97753000
_cell_length_b 9.41861800
_cell_length_c 7.20486900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.15727906505711,
0.901446309454035,
1.8012172500000005
],
[
-0.9542462995846642,
4.145478099486161,
5.403651750000001
],
[
1.6015163827362229,
2.523462204470098,
3.6024345000000007
],
[
1.6015163827362229,
2.523462204470098,
3.415332632981511e-16
],
... | [
[
5.57766147,
0,
3.4153326329815103e-16
],
[
-2.374628704527554,
5.046924408940196,
3.4153326329815103e-16
],
[
0,
0,
7.204869
]
] | [
11,
11,
20,
20,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.771876 | 3.6986 | 0 | 63 | 63 | [
"Ca",
"Na",
"O",
"V"
] |
mp-1028598 | mp-1028598 | Te3W2Se | # generated using pymatgen
data_Te3W2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49734781
_cell_length_b 3.49734781
_cell_length_c 39.67434100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999650
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3W2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49734781
_cell_length_b 3.49734781
_cell_length_c 39.67434100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7486739975091883,
1.0095973319732217,
11.745191909640003
],
[
-2.0344274394821142e-16,
2.0191946639464438,
37.789651105136
],
[
-2.0344274394821142e-16,
2.0191946639464438,
22.882691938183005
],
[
-2.0344274394821142e-16,
2.0191946639464438,
34.1060075... | [
[
3.497347995018376,
0,
9.907180552193891e-16
],
[
-1.7486739975091885,
3.0287919959196654,
2.1415079005107529e-16
],
[
0,
0,
39.674341
]
] | [
52,
52,
52,
52,
52,
52,
74,
74,
74,
74,
34,
34
] | [
1,
1,
1
] | -0.466678 | 1.2397 | 0.041779 | 156 | 156 | [
"Se",
"Te",
"W"
] |
mp-1218577 | mp-1218577 | Sr3CaTi4O12 | # generated using pymatgen
data_Sr3CaTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54707843
_cell_length_b 5.54707843
_cell_length_c 9.59927718
_cell_angle_alpha 73.39391373
_cell_angle_beta 73.39391373
_cell_angle_gamma 60.25150192
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3CaTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59562399
_cell_length_b 5.56815200
_cell_length_c 9.59927718
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.29436357
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7630136650587525,
4.152013198762215,
6.38493904445414
],
[
6.1499657725365795,
2.9714631964650953,
4.772996554730334
],
[
2.2876334015661417,
0.5968540614866531,
7.9968815341779464
],
[
4.207679794024714,
1.8022451156875914,
1.5853004544541403
],
[... | [
[
5.315722112533607,
0,
1.5853004544541403
],
[
2.399437552699699,
4.743374432655853,
1.5853004544541403
],
[
0,
0,
9.59927718
]
] | [
38,
38,
38,
20,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.543298 | 1.9415 | 0.009911 | 5 | 5 | [
"Ca",
"O",
"Sr",
"Ti"
] |
mp-861664 | mp-861664 | LiTmAu2 | # generated using pymatgen
data_LiTmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81562770
_cell_length_b 4.81562770
_cell_length_c 4.81562770
_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_LiTmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81032600
_cell_length_b 6.81032600
_cell_length_c 6.81032600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7803039489120187,
1.9659717760354252,
4.8156277
],
[
0,
0,
0
],
[
1.3901519744560091,
0.9829858880177119,
2.40781385
],
[
4.170455923368028,
2.948957664053137,
7.223441550000001
]
] | [
[
4.170455923368028,
0,
2.4078138500000006
],
[
1.3901519744560094,
3.9319435520708494,
2.4078138500000006
],
[
0,
0,
4.8156277
]
] | [
3,
69,
79,
79
] | [
1,
1,
1
] | -0.730103 | 0 | 0.001391 | 225 | 225 | [
"Au",
"Li",
"Tm"
] |
mp-22154 | mp-22154 | In2Au | # generated using pymatgen
data_In2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73270953
_cell_length_b 4.73270953
_cell_length_c 4.73270953
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69306200
_cell_length_b 6.69306200
_cell_length_c 6.69306200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
4.098646681712711,
2.898180862326799,
7.099064295
],
[
1.3662155605709034,
0.9660602874422664,
2.366354764999999
],
[
0,
0,
0
]
] | [
[
4.098646681712711,
0,
2.3663547650000005
],
[
1.3662155605709028,
3.8642411497690654,
2.3663547650000005
],
[
0,
0,
4.732709529999999
]
] | [
49,
49,
79
] | [
1,
1,
1
] | -0.228709 | 0 | 0 | 225 | 225 | [
"In",
"Au"
] |
mp-1008632 | mp-1008632 | V2C | # generated using pymatgen
data_V2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89300317
_cell_length_b 2.89300317
_cell_length_c 4.53209600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998104
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2... | # generated using pymatgen
data_V2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89300317
_cell_length_b 2.89300317
_cell_length_c 4.53209600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2... | [
[
1.519893840755802e-16,
1.6702759994098377,
1.1470825617920006
],
[
1.4465019995388382,
0.8351379997049185,
3.385013438208001
],
[
0,
0,
0
]
] | [
[
2.8930039990776755,
0,
8.195213343912865e-16
],
[
-1.4465019995388375,
2.505413999114756,
1.7714535360318234e-16
],
[
0,
0,
4.532096
]
] | [
23,
23,
6
] | [
1,
1,
1
] | -0.453821 | 0 | 0.017707 | 164 | 164 | [
"V",
"C"
] |
mp-1114524 | mp-1114524 | Rb2InGaI6 | # generated using pymatgen
data_Rb2InGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59566499
_cell_length_b 8.59566499
_cell_length_c 8.59566499
_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_Rb2InGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.15610601
_cell_length_b 12.15610601
_cell_length_c 12.15610601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.481354747920171,
1.7545827687837898,
4.2978324950000015
],
[
7.444064243760513,
5.263748306351367,
12.893497485000001
],
[
4.9627094958403415,
3.509165537567578,
8.595664990000001
],
[
0,
0,
0
],
[
3.7505627387718445,
5.223399921000415,
... | [
[
7.444064243760512,
0,
4.297832495000001
],
[
2.481354747920171,
7.018331075135156,
4.297832495000001
],
[
0,
0,
8.59566499
]
] | [
37,
37,
49,
31,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.085664 | 0.8977 | 0.050339 | 225 | 225 | [
"Ga",
"I",
"In",
"Rb"
] |
mp-5526 | mp-5526 | La(CoSi)2 | # generated using pymatgen
data_La(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82919042
_cell_length_b 5.82919042
_cell_length_c 5.82919042
_cell_angle_alpha 140.12324704
_cell_angle_beta 140.12324704
_cell_angle_gamma 57.66621334
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97561600
_cell_length_b 3.97561600
_cell_length_c 10.21306999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.680040029749593,
0.9262046699872108,
1.5588732814226067
],
[
0.5654854858940283,
2.7786140099616325,
1.55887328118124
],
[
2.068610334482322,
2.3613513964950337,
-0.12665435458683916
],
[
1.1769151811612995,
1.343467283453809,
... | [
[
3.737317301677376,
0,
-1.3557219284567101
],
[
-0.4917917860337543,
3.7048186799488434,
-1.3557219289394444
],
[
0,
0,
5.829190420000001
]
] | [
57,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.70347 | 0 | 0 | 139 | 139 | [
"La",
"Co",
"Si"
] |
mp-614311 | mp-614311 | CsCSN | # generated using pymatgen
data_CsCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43957800
_cell_length_b 8.12940700
_cell_length_c 8.50980300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43957800
_cell_length_b 8.12940700
_cell_length_c 8.50980300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.6098944999999996,
5.532272828082,
5.146405481886
],
[
1.6098945,
1.4675693280820001,
7.618299018114
],
[
4.8296835,
2.597134171918,
3.363397518114
],
[
4.8296835,
6.661837671918001,
0.8915039818860007
],
[
1.6098944999999996,
5.475074320430... | [
[
6.439578,
0,
3.943104292779857e-16
],
[
-4.977826130758044e-16,
8.129407,
4.977826130758044e-16
],
[
0,
0,
8.509803
]
] | [
55,
55,
55,
55,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.670706 | 4.3852 | 0 | 62 | 62 | [
"C",
"Cs",
"N",
"S"
] |
mp-978538 | mp-978538 | SmSnPd2 | # generated using pymatgen
data_SmSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87041150
_cell_length_b 4.87041150
_cell_length_c 4.87041150
_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_SmSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88780200
_cell_length_b 6.88780200
_cell_length_c 6.88780200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8119333905892496,
1.9883371687305376,
4.8704114999999994
],
[
0,
0,
0
],
[
4.2179000858838736,
2.9825057530958072,
7.30561725
],
[
1.4059666952946244,
0.9941685843652688,
2.43520575
]
] | [
[
4.2179000858838736,
0,
2.4352057500000006
],
[
1.4059666952946244,
3.976674337461077,
2.43520575
],
[
0,
0,
4.8704114999999994
]
] | [
62,
50,
46,
46
] | [
1,
1,
1
] | -0.822551 | 0 | 0.002299 | 225 | 225 | [
"Pd",
"Sm",
"Sn"
] |
mp-1222785 | mp-1222785 | LaNdAl4 | # generated using pymatgen
data_LaNdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72776575
_cell_length_b 5.72776575
_cell_length_c 5.72776575
_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_LaNdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10028401
_cell_length_b 8.10028401
_cell_length_c 8.10028401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.9603906464264265,
3.5075258634224484,
8.591648624999998
],
[
0,
0,
0
],
[
3.306927097617618,
4.090878858222265,
5.72776575
],
[
2.4807773423823947,
1.7541744814125324,
4.296832399272
],
[
2.4807773423823947,
1.7541744814125324,
7.158699... | [
[
4.960390646426428,
0,
2.8638828749999994
],
[
1.6534635488088079,
4.676701151229931,
2.863882875
],
[
0,
0,
5.727765749999999
]
] | [
57,
60,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.496801 | 0 | 0.004683 | 216 | 216 | [
"Al",
"La",
"Nd"
] |
mp-1104378 | mp-1104378 | Sr(AlS2)2 | # generated using pymatgen
data_Sr(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08931000
_cell_length_b 6.08931000
_cell_length_c 10.68145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.34791122
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96483000
_cell_length_b 10.61789000
_cell_length_c 10.68145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-3.1086244689504383e-15,
5.308945002212806,
2.6703625000000013
],
[
-3.1086244689504383e-15,
5.308945002212806,
8.0110875
],
[
-0.0068834138228476135,
2.5406062486989427,
5.340725000000001
],
[
2.9892984150558473,
2.768338753513863,
5.340725000000002
]... | [
[
5.964830002466005,
0,
1.6896988198414423e-15
],
[
-2.9824150012330057,
5.308945002212806,
3.728627000257985e-16
],
[
0,
0,
10.68145
]
] | [
38,
38,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.746778 | 3.8857 | 0.006404 | 66 | 66 | [
"Al",
"S",
"Sr"
] |
mp-1216138 | mp-1216138 | Y3CBr3 | # generated using pymatgen
data_Y3CBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73677498
_cell_length_b 10.73677498
_cell_length_c 10.73677483
_cell_angle_alpha 35.63120308
_cell_angle_beta 35.63120308
_cell_angle_gamma 35.63120051
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y3CBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56993021
_cell_length_b 6.56993021
_cell_length_c 30.13325524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.431534910081138,
5.336764290192877,
4.58805552178071
],
[
3.6159175169719613,
3.3560362435566664,
3.290377166005725
],
[
6.83698691485407,
1.7273748847328305,
4.002505347827287
],
[
2.2223405543076042,
3.8635588436877755,
10.754469506569373
],
[
... | [
[
6.254876784997466,
0,
2.0101000121983317
],
[
2.804450684164208,
5.590933728420605,
2.0101000121983312
],
[
0,
0,
10.73677483
]
] | [
39,
39,
39,
39,
39,
39,
6,
6,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.537359 | 0 | 0 | 148 | 148 | [
"Br",
"C",
"Y"
] |
mp-1224447 | mp-1224447 | H2CBrCl | # generated using pymatgen
data_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68129500
_cell_length_b 8.78568900
_cell_length_c 10.57854700
_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_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68129500
_cell_length_b 8.78568900
_cell_length_c 10.57854700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.908511502695,
6.941028166182,
5.759341814492001
],
[
3.113430997305,
1.844660833818,
0.47006831449200037
],
[
1.567864002695,
1.844660833818,
10.108478685508
],
[
0.7727834973049996,
6.941028166182,
4.819205185508001
],
[
0.7784572268449997,
... | [
[
4.681295,
0,
2.8664664688072545e-16
],
[
-5.379682956077055e-16,
8.785689,
5.379682956077055e-16
],
[
0,
0,
10.578547
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
35,
35,
35,
35,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.46377 | 4.3521 | 0.069939 | 18 | 18 | [
"Br",
"C",
"Cl",
"H"
] |
mp-10393 | mp-10393 | SmGaSb2 | # generated using pymatgen
data_SmGaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43215476
_cell_length_b 11.43215476
_cell_length_c 4.37271100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.13928478
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SmGaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33543200
_cell_length_b 22.44951401
_cell_length_c 4.37271100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6724264938549473,
1.09317775,
7.584217769911547
],
[
0.5843537671033057,
3.27953325,
3.025871026441989
],
[
0.6741462899279584,
3.763856587790223e-33,
11.30196417333731
],
[
3.582633971030295,
2.1863555,
10.740279383016228
],
[
1.06325006002163... | [
[
4.256780260958252,
0,
-0.8220659636464632
],
[
7.031855599590174e-16,
4.372711,
2.677513264873211e-16
],
[
0,
0,
11.432154760000001
]
] | [
62,
62,
31,
31,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.73042 | 0 | 0.029446 | 20 | 20 | [
"Ga",
"Sb",
"Sm"
] |
mp-571537 | mp-571537 | ZrCl2 | # generated using pymatgen
data_ZrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19792008
_cell_length_b 8.19792008
_cell_length_c 8.19792016
_cell_angle_alpha 107.40022481
_cell_angle_beta 107.40022481
_cell_angle_gamma 107.40022075
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.21389020
_cell_length_b 13.21389020
_cell_length_c 9.00179753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7482920332832326,
2.1161478947368857,
0.027739298780564577
],
[
2.487311872063932,
6.350792632712317,
4.017178744948191
],
[
1.9980796531363552,
0.72435345662651,
-0.7223450041955085
],
[
0.6942797457822376,
0.22602261697001835,
2.1226591349994526
]... | [
[
7.822776331291553,
0,
-2.451543209623659
],
[
-3.3373848060912668,
7.075146089338826,
-2.451543209623659
],
[
0,
0,
8.19792016
]
] | [
40,
40,
40,
40,
40,
40,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.979888 | 0 | 0.073823 | 148 | 148 | [
"Cl",
"Zr"
] |
mp-2720 | mp-2720 | NdPt2 | # generated using pymatgen
data_NdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52436365
_cell_length_b 5.52436365
_cell_length_c 5.52436365
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81263000
_cell_length_b 7.81263000
_cell_length_c 7.81263000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.5947464202144412,
1.1276560080066018,
2.762181824999999
],
[
3.189492840428883,
2.2553120160132054,
5.52436365
],
[
5.581612470750546,
3.94679602802311,
9.667636387499998
],
[
4.784239260643326,
1.691484012009904,
8.286545474999999
],
[
5.58161... | [
[
4.784239260643325,
0,
2.7621818249999994
],
[
1.5947464202144415,
4.510624032026412,
2.762181825
],
[
0,
0,
5.52436365
]
] | [
60,
60,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.038143 | 0 | 0 | 227 | 227 | [
"Nd",
"Pt"
] |
mp-1183786 | mp-1183786 | DyHoRu2 | # generated using pymatgen
data_DyHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80235955
_cell_length_b 4.80235955
_cell_length_c 4.80235955
_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_DyHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79156201
_cell_length_b 6.79156201
_cell_length_c 6.79156201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.77264357893787,
1.9605550764803064,
4.802359549999999
],
[
0,
0,
0
],
[
4.158965368406805,
2.940832614720459,
7.203539325
],
[
1.3863217894689348,
0.9802775382401525,
2.4011797749999997
]
] | [
[
4.158965368406805,
0,
2.4011797750000006
],
[
1.3863217894689348,
3.921110152960612,
2.401179775
],
[
0,
0,
4.802359549999999
]
] | [
66,
67,
44,
44
] | [
1,
1,
1
] | -0.340142 | 0 | 0.011512 | 225 | 225 | [
"Dy",
"Ho",
"Ru"
] |
mp-1227572 | mp-1227572 | Ca2HoMn4BiO12 | # generated using pymatgen
data_Ca2HoMn4BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63653500
_cell_length_b 5.39354500
_cell_length_c 5.56305115
_cell_angle_alpha 89.66313740
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca2HoMn4BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39354500
_cell_length_b 7.63653500
_cell_length_c 5.56305115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.33686260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.330026876317123,
0.2571420319932142,
3.8182675000000006
],
[
2.655951009122173,
2.497433018411076,
3.1465730190774247e-16
],
[
0.11748182978254486,
5.216955889350387,
3.24767462511086e-16
],
[
2.6954800317838745,
0.01593230312453629,
1.8838033634050004... | [
[
5.393545,
0,
3.3025938101536055e-16
],
[
0.032707000305549086,
5.5629550015839,
3.406386392170251e-16
],
[
0,
0,
7.636535
]
] | [
20,
20,
67,
25,
25,
25,
25,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.477734 | 0 | 0.027498 | 6 | 6 | [
"Bi",
"Ca",
"Ho",
"Mn",
"O"
] |
mp-754509 | mp-754509 | LiCoNiO4 | # generated using pymatgen
data_LiCoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69227522
_cell_length_b 5.69227522
_cell_length_c 5.69227522
_cell_angle_alpha 119.95572684
_cell_angle_beta 119.76858787
_cell_angle_gamma 90.23899282
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69608400
_cell_length_b 5.71217400
_cell_length_c 8.03328600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6379003266374728,
2.9290272919510283,
2.8578781958949833
],
[
0.018303397654929228,
1.726244674086032,
-0.03167414698141215
],
[
2.4659263600072765,
4.294027940300111e-17,
1.4249738322377115
],
[
-1.6378244978610752,
2.32763598301853,
2.834265802219074... | [
[
4.931852720014553,
0,
-2.842327555524577
],
[
-3.275648995722151,
4.65527196603706,
-0.02374361556185195
],
[
0,
0,
5.69227522
]
] | [
3,
3,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.373639 | 0 | 0 | 74 | 74 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1224747 | mp-1224747 | GdYCu4 | # generated using pymatgen
data_GdYCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53436027
_cell_length_b 5.53436027
_cell_length_c 5.53436027
_cell_angle_alpha 133.64109654
_cell_angle_beta 101.77628241
_cell_angle_gamma 96.07155296
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdYCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35678400
_cell_length_b 6.98255200
_cell_length_c 7.40128200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8636056165469466,
2.735951356733524,
4.380804898600369
],
[
3.9698795721542175,
4.884166849782027,
7.3314759731228865
],
[
5.165946783056968,
4.90541227290005,
4.538075736413707
],
[
1.6693050505268636,
2.7125930729850687,
1.635718888326648
],
[
... | [
[
4.00508941338611,
0,
1.7148835529850737
],
[
1.8860506578370568,
5.078991900077084,
1.1295121925761789
],
[
0,
0,
5.534360269622703
]
] | [
64,
39,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.252732 | 0 | 0.003827 | 44 | 44 | [
"Cu",
"Gd",
"Y"
] |
mp-1224495 | mp-1224495 | HfMnAl | # generated using pymatgen
data_HfMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09125277
_cell_length_b 5.12276059
_cell_length_c 8.36483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.20374188
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12276059
_cell_length_b 8.80014843
_cell_length_c 8.36483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.03250651572413893,
2.944564904825796,
4.627233777618001
],
[
2.590314283048541,
1.4557954673615807,
3.558592774782001
],
[
2.590314283048541,
1.4557954673615807,
0.6238242252180011
],
[
0.03250651572413893,
2.944564904825796,
7.9200172223820005
],
... | [
[
5.091344566063646,
0,
1.4422605340181131e-15
],
[
-2.514067537934666,
4.427224772104506,
3.1174932042152976e-16
],
[
0,
0,
8.364834
]
] | [
72,
72,
72,
72,
25,
25,
25,
25,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.357375 | 0 | 0 | 38 | 38 | [
"Al",
"Hf",
"Mn"
] |
mp-11561 | mp-11561 | TbRh | # generated using pymatgen
data_TbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44641800
_cell_length_b 3.44641800
_cell_length_c 3.44641800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44641800
_cell_length_b 3.44641800
_cell_length_c 3.44641800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
1.723209,
1.723209,
1.7232090000000002
],
[
0,
0,
0
]
] | [
[
3.446418,
0,
2.1103223861119114e-16
],
[
-2.1103223861119114e-16,
3.446418,
2.1103223861119114e-16
],
[
0,
0,
3.446418
]
] | [
65,
45
] | [
1,
1,
1
] | -0.852302 | 0 | 0 | 221 | 221 | [
"Tb",
"Rh"
] |
mp-1214651 | mp-1214651 | Ba2La2Mn4O11 | # generated using pymatgen
data_Ba2La2Mn4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91489900
_cell_length_b 8.27953100
_cell_length_c 8.89821913
_cell_angle_alpha 117.72838344
_cell_angle_beta 89.99938267
_cell_angle_gamma 89.99976528
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2La2Mn4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27953100
_cell_length_b 15.75275300
_cell_length_c 3.91489900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.957433840062155,
0.000043974273190531845,
4.448982526930087
],
[
1.9574187919677652,
3.6645960563436573,
6.37488321324295
],
[
1.9573660423962942,
1.6982497853956329,
0.8926003791393895
],
[
1.9574676276199492,
5.630619849288283,
2.9592060268427685
]... | [
[
3.914898999583501,
0,
0.00005710606843333932
],
[
-0.000022266212651144784,
7.329045531776678,
3.8517171719389705
],
[
0,
0,
8.897843931954663
]
] | [
56,
56,
57,
57,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.789818 | 0.1435 | 0.052853 | 65 | 65 | [
"Ba",
"La",
"Mn",
"O"
] |
mp-1225856 | mp-1225856 | CsVWO6 | # generated using pymatgen
data_CsVWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24815165
_cell_length_b 7.24815165
_cell_length_c 7.24815165
_cell_angle_alpha 121.13420441
_cell_angle_beta 118.93619155
_cell_angle_gamma 89.94959718
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsVWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12354000
_cell_length_b 7.36438400
_cell_length_c 10.25494200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.134384810294247,
0.7580252348136579,
7.168792866831576
],
[
4.180644274559068,
5.223724209357153,
7.086805648976128
],
[
4.157514542426657,
2.990874722085405,
3.5037234326441657
],
[
1.0554557738190335,
2.990874722085405,
9.001607407489603
],
[
... | [
[
6.204117537215247,
0,
3.50053535134787
],
[
2.110911547638067,
5.98174944417081,
3.506911513940462
],
[
0,
0,
7.248151650519373
]
] | [
55,
55,
23,
23,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.310328 | 1.787 | 0.004133 | 74 | 74 | [
"Cs",
"O",
"V",
"W"
] |
mp-1226481 | mp-1226481 | CePrO4 | # generated using pymatgen
data_CePrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93305300
_cell_length_b 3.93305300
_cell_length_c 5.65179900
_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_CePrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93305300
_cell_length_b 3.93305300
_cell_length_c 5.65179900
_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
],
[
1.9665264999999998,
1.9665265,
2.8258995000000002
],
[
1.9665265,
0,
4.313147799654
],
[
-1.2041501918317237e-16,
1.9665265,
1.338651200346
],
[
1.9665265,
0,
1.338651200346
],
[
-1.2041501918317237e-16,
1.9665265... | [
[
3.933053,
0,
2.4083003836634475e-16
],
[
-2.4083003836634475e-16,
3.933053,
2.4083003836634475e-16
],
[
0,
0,
5.651799
]
] | [
58,
59,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.464136 | 0 | 0.056387 | 123 | 123 | [
"Ce",
"O",
"Pr"
] |
mp-753726 | mp-753726 | TbCeO4 | # generated using pymatgen
data_TbCeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55628243
_cell_length_b 6.55628243
_cell_length_c 6.55628243
_cell_angle_alpha 129.46446224
_cell_angle_beta 129.46446224
_cell_angle_gamma 74.26437356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59708800
_cell_length_b 5.59708800
_cell_length_c 10.45392601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.514259640654825,
1.2335888355592524,
0.8890285997818531
],
[
0,
0,
0
],
[
1.966944918664238,
2.467177671118505,
-2.389112615034351
],
[
0.4196301966736509,
3.7007665066777573,
0.8890286001494462
],
[
4.0019610150893,
1.8680383767534032,
... | [
[
5.061574362645413,
0,
-2.3891126154019453
],
[
-1.1276845253169363,
4.9343553422370094,
-2.3891126146667583
],
[
0,
0,
6.556282430000001
]
] | [
65,
65,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.548966 | 0 | 0.07509 | 141 | 141 | [
"Ce",
"O",
"Tb"
] |
mp-989192 | mp-989192 | SnClF | # generated using pymatgen
data_SnClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05497800
_cell_length_b 4.05497800
_cell_length_c 7.36387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05497800
_cell_length_b 4.05497800
_cell_length_c 7.36387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.241478957078234e-16,
2.027489,
5.8645124293
],
[
2.027489,
0,
1.4993575707000002
],
[
2.027489,
0,
4.79117682971
],
[
-1.241478957078234e-16,
2.027489,
2.57269317029
],
[
2.027489,
2.027489,
2.482957914156468e-16
],
[
0,
0,... | [
[
4.054978,
0,
2.482957914156468e-16
],
[
-2.482957914156468e-16,
4.054978,
2.482957914156468e-16
],
[
0,
0,
7.36387
]
] | [
50,
50,
17,
17,
9,
9
] | [
1,
1,
1
] | -1.964774 | 2.7498 | 0.04027 | 129 | 129 | [
"Sn",
"Cl",
"F"
] |
mp-1216372 | mp-1216372 | VFe3(CuO2)4 | # generated using pymatgen
data_VFe3(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07266753
_cell_length_b 3.07266753
_cell_length_c 23.16211017
_cell_angle_alpha 86.19680207
_cell_angle_beta 86.19680207
_cell_angle_gamma 60.00001017
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_VFe3(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07266777
_cell_length_b 3.07266777
_cell_length_c 69.28222199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.722028700632958,
0.9971429362724566,
20.419702986450297
],
[
0.5742024340921235,
0.3324926587663479,
14.5243697462065
],
[
4.018066968143568,
2.3266668513023983,
9.042456685050698
],
[
2.8698549671737923,
1.6617932137785647,
3.152926056694095
],
[
... | [
[
3.0659008023162833,
0,
0.20380878360039908
],
[
1.5261757327049377,
2.6590478300598837,
0.20380878360039908
],
[
0,
0,
23.16211017
]
] | [
23,
26,
26,
26,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.450331 | 0.7823 | 0.005557 | 166 | 166 | [
"Cu",
"Fe",
"O",
"V"
] |
mp-560127 | mp-560127 | K2MnF6 | # generated using pymatgen
data_K2MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83422966
_cell_length_b 5.83422966
_cell_length_c 9.53848300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83422966
_cell_length_b 5.83422966
_cell_length_c 9.53848300
_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,
8.591473792311
],
[
0,
0,
3.8222322923109995
],
[
-1.5203721615263045e-15,
3.3683939995461256,
5.986847931916
],
[
2.9171149993139514,
1.6841969997730626,
1.217606431916002
],
[
-1.5203721615263045e-15,
3.3683939995461256,
2.3187670... | [
[
5.834229998627903,
0,
1.6527028497525551e-15
],
[
-2.917114999313953,
5.052590999319189,
3.5724353393047754e-16
],
[
0,
0,
9.538483
]
] | [
19,
19,
19,
19,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.894231 | 3.3301 | 0.00078 | 186 | 186 | [
"F",
"K",
"Mn"
] |
mp-1218437 | mp-1218437 | Sr3LaZnRuO8 | # generated using pymatgen
data_Sr3LaZnRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91550772
_cell_length_b 6.91550772
_cell_length_c 5.63253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.99598045
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr3LaZnRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62602400
_cell_length_b 12.63506399
_cell_length_c 5.63253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.401534943952032,
2.816266,
2.9695684398857276
],
[
1.8432733344313472,
5.632532,
4.139668894229035
],
[
3.303460150080863,
5.632532,
0.5034848792900916
],
[
0.7343592329933187,
2.816266,
1.6492421483166413
],
[
2.569517220507609,
2.816266,
... | [
[
5.139548395854801,
0,
-2.288490396491697
],
[
2.1564535710904408e-15,
5.632532,
3.44893114244752e-16
],
[
0,
0,
6.91550772
]
] | [
38,
38,
38,
57,
30,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.690029 | 0.5639 | 0.01056 | 38 | 38 | [
"La",
"O",
"Ru",
"Sr",
"Zn"
] |
mp-19865 | mp-19865 | Ce(MgSi)2 | # generated using pymatgen
data_Ce(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20937400
_cell_length_b 4.20937400
_cell_length_c 5.81916800
_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_Ce(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20937400
_cell_length_b 4.20937400
_cell_length_c 5.81916800
_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
],
[
2.104687,
0,
2.909584
],
[
-1.2887490988785227e-16,
2.104687,
2.909584
],
[
2.104687,
2.104687,
4.672163433856001
],
[
2.104687,
2.104687,
1.1470045661440003
]
] | [
[
4.209374,
0,
2.5774981977570454e-16
],
[
-2.5774981977570454e-16,
4.209374,
2.5774981977570454e-16
],
[
0,
0,
5.819168
]
] | [
58,
12,
12,
14,
14
] | [
1,
1,
1
] | -0.399704 | 0 | 0 | 123 | 123 | [
"Ce",
"Mg",
"Si"
] |
mp-1114648 | mp-1114648 | Rb2InAsCl6 | # generated using pymatgen
data_Rb2InAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71830810
_cell_length_b 7.71830810
_cell_length_c 7.71830810
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2InAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91533599
_cell_length_b 10.91533599
_cell_length_c 10.91533599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2280836296117346,
1.5754930435491938,
3.859154049999998
],
[
6.684250888835202,
4.726479130647579,
11.577462149999999
],
[
4.456167259223468,
3.1509860870983863,
7.7183081
],
[
0,
0,
0
],
[
3.2605374780684784,
4.841861939184947,
5.64741... | [
[
6.684250888835204,
0,
3.859154049999999
],
[
2.228083629611733,
6.301972174196773,
3.8591540500000003
],
[
0,
0,
7.718308099999999
]
] | [
37,
37,
49,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.60023 | 1.238 | 0.070419 | 225 | 225 | [
"As",
"Cl",
"In",
"Rb"
] |
mp-1228055 | mp-1228055 | BaInGa | # generated using pymatgen
data_BaInGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44899969
_cell_length_b 6.44899969
_cell_length_c 8.37832760
_cell_angle_alpha 49.93569142
_cell_angle_beta 49.93569142
_cell_angle_gamma 46.87074344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaInGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.83403400
_cell_length_b 5.12972000
_cell_length_c 8.37832760
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.54872271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.409662102929338,
4.7524381973467635,
6.901976749553095
],
[
1.6448095069075108,
1.164449395076488,
2.6694393430176238
],
[
4.095232913968063,
3.5064481743590887,
3.4634137642607015
],
[
2.9592386958687853,
2.4104394180641613,
6.108002328310016
],
[... | [
[
4.713277828987437,
0,
2.024608453205655
],
[
2.3411937808494114,
5.91688759242325,
1.0482604164805276
],
[
0,
0,
6.498547222884534
]
] | [
56,
56,
49,
49,
31,
31
] | [
1,
1,
1
] | -0.453734 | 0 | 0.018883 | 12 | 12 | [
"Ba",
"Ga",
"In"
] |
mp-8250 | mp-8250 | La(NiP)2 | # generated using pymatgen
data_La(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58569180
_cell_length_b 5.58569180
_cell_length_c 5.58569180
_cell_angle_alpha 138.02405959
_cell_angle_beta 138.02405959
_cell_angle_gamma 60.86615221
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00127600
_cell_length_b 4.00127600
_cell_length_c 9.63220599
_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
],
[
0.5216128534160859,
2.7713529548201428,
1.3597011632663587
],
[
2.6644135755156135,
0.9237843182733809,
1.3597011629316071
],
[
2.007543927107725,
2.328339252011687,
-0.35257724523552586
],
[
1.1784825018239753,
1.366798021081836... | [
[
3.7358139365653775,
0,
-1.4331447372357689
],
[
-0.549787507633678,
3.6951372730935237,
-1.4331447365662655
],
[
0,
0,
5.5856918
]
] | [
57,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.993468 | 0 | 0 | 139 | 139 | [
"La",
"Ni",
"P"
] |
mp-1220457 | mp-1220457 | Nd10(SiGe)3 | # generated using pymatgen
data_Nd10(SiGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83934224
_cell_length_b 8.83934224
_cell_length_c 6.68266300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd10(SiGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83934224
_cell_length_b 8.83934224
_cell_length_c 6.68266300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.651192470018001,
2.5516982650931794,
4.419671199273254
],
[
1.651192470018002,
5.103396530186357,
1.5854650914590345e-7
],
[
5.031470529982001,
5.103396530186357,
1.5854650914590345e-7
],
[
5.031470529982,
2.5516982650931794,
4.419671199273254
],
[... | [
[
6.682663,
0,
4.091950926365224e-16
],
[
2.930805632052583e-15,
7.655094795279535,
-4.419670882180235
],
[
0,
0,
8.83934224
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
32,
32,
32
] | [
1,
1,
1
] | -0.63145 | 0 | 0.001486 | 189 | 189 | [
"Ge",
"Nd",
"Si"
] |
mp-1218812 | mp-1218812 | Sr2GaSi | # generated using pymatgen
data_Sr2GaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36534805
_cell_length_b 6.36534805
_cell_length_c 4.25953100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.45474015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2GaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72212400
_cell_length_b 11.82252799
_cell_length_c 4.25953100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1297655000000004,
2.802498423250249,
0.6511102254730834
],
[
4.259531,
1.5742697402812673,
3.9414145164754824
],
[
2.1297655000000004,
4.112450856619329,
3.930774075599323
],
[
4.259531,
0.28130581351499867,
0.704290242381756
]
] | [
[
4.259531,
0,
2.6082105025094624e-16
],
[
7.052039817284729e-16,
4.385262416832922,
-1.751550337361152
],
[
0,
0,
6.36534805
]
] | [
38,
38,
31,
14
] | [
1,
1,
1
] | -0.433951 | 0 | 0 | 38 | 38 | [
"Ga",
"Si",
"Sr"
] |
mp-1101964 | mp-1101964 | PuB4Ru | # generated using pymatgen
data_PuB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98157316
_cell_length_b 5.98157316
_cell_length_c 3.52671800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.04030614
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36193200
_cell_length_b 9.42967800
_cell_length_c 3.52671800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.4876350358833827e-16,
4.062616319440628,
0.7778897069058576
],
[
-1.0656013916807828e-16,
1.740259138263696,
3.752527399871332
],
[
1.763359,
0.3780863504467253,
2.1832928024118683
],
[
1.7633589999999997,
5.4247891072576,
2.347124304365322
],
[
... | [
[
3.526718,
0,
2.1594919550976775e-16
],
[
-3.5532364275641663e-16,
5.8028754577043244,
-1.4511560532228105
],
[
0,
0,
5.98157316
]
] | [
94,
94,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44
] | [
1,
1,
1
] | -0.535222 | 0 | 0.00105 | 65 | 65 | [
"B",
"Pu",
"Ru"
] |
mp-1216838 | mp-1216838 | TiNbBiO6 | # generated using pymatgen
data_TiNbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37333900
_cell_length_b 6.99613071
_cell_length_c 7.65928766
_cell_angle_alpha 67.80772285
_cell_angle_beta 69.69458387
_cell_angle_gamma 81.72205456
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiNbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37333900
_cell_length_b 6.99613071
_cell_length_c 7.65928766
_cell_angle_alpha 67.80772285
_cell_angle_beta 69.69458387
_cell_angle_gamma 81.72205456
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5282252840394477,
5.669011771576347,
6.526401523576656
],
[
4.12392177228641,
5.733984095578077,
11.211547853914013
],
[
3.5901484568909527,
0.789454866544002,
5.6576705564119685
],
[
1.050071297980834,
0.713238204543368,
0.9712687677288722
],
[
... | [
[
5.039418945708092,
0,
1.86467924817094
],
[
0.09622027197293266,
6.477153225174979,
2.6425504097882277
],
[
0,
0,
7.65928766
]
] | [
22,
22,
41,
41,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.845984 | 2.3923 | 0 | 1 | 1 | [
"Bi",
"Nb",
"O",
"Ti"
] |
mp-1223188 | mp-1223188 | La3Si3Ni | # generated using pymatgen
data_La3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60910662
_cell_length_b 9.60910662
_cell_length_c 9.60910662
_cell_angle_alpha 155.45917731
_cell_angle_beta 153.60553474
_cell_angle_gamma 36.34913617
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08436600
_cell_length_b 4.38759200
_cell_length_c 18.25942800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.689070015005034,
0.7841493409087246,
2.754754765513235
],
[
1.0938867777265133,
3.4930432320273184,
5.029495111097906
],
[
3.7701354743006257,
4.2626961747553,
7.725299755199746
],
[
3.3807495814693813,
1.5661954668959928,
5.934973293002395
],
[
... | [
[
3.991060526282995,
0,
-0.8680331212772294
],
[
-0.21786499040277021,
4.266156027293435,
-1.0017041294957616
],
[
0,
0,
9.60910662
]
] | [
57,
57,
57,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.6987 | 0 | 0.010697 | 44 | 44 | [
"La",
"Ni",
"Si"
] |
mp-1102195 | mp-1102195 | TiSiPt | # generated using pymatgen
data_TiSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82307200
_cell_length_b 6.37122000
_cell_length_c 7.39789300
_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_TiSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82307200
_cell_length_b 6.37122000
_cell_length_c 7.39789300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.955768,
0.17137944678,
2.407666470529
],
[
0.9557679999999997,
3.35698944678,
1.2912800294710003
],
[
2.8673039999999994,
6.1998405532200005,
4.990226529471
],
[
2.867304,
3.01423055322,
6.106612970529
],
[
0.9557679999999998,
1.64067197586... | [
[
3.823072,
0,
2.3409564438549347e-16
],
[
-3.9012470898318e-16,
6.37122,
3.9012470898318e-16
],
[
0,
0,
7.397893
]
] | [
22,
22,
22,
22,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.983657 | 0 | 0 | 62 | 62 | [
"Pt",
"Si",
"Ti"
] |
mp-1188264 | mp-1188264 | La5Cu4As4(ClO2)2 | # generated using pymatgen
data_La5Cu4As4(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13176000
_cell_length_b 4.13176000
_cell_length_c 21.20790704
_cell_angle_alpha 95.59009440
_cell_angle_beta 95.59009440
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_La5Cu4As4(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13176000
_cell_length_b 4.13176000
_cell_length_c 42.01140801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
2.600772119285991,
2.625807415471662,
5.364120894926309
],
[
1.4719452041765306,
1.4861142979938524,
15.0388297361379
],
[
0.7979023811019191,
0.8055789186501694,
8.152128764390211
],
[
3.274814942360603,
3.306342794815345,
12.250821866673997
],
[
... | [
[
4.1121104061319995,
0,
-0.40247820485204666
],
[
-0.03939308266947749,
4.111921713465515,
-0.40247820433984444
],
[
0,
0,
21.2079070402561
]
] | [
57,
57,
57,
57,
57,
29,
29,
29,
29,
33,
33,
33,
33,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.15272 | 0 | 0 | 139 | 139 | [
"As",
"Cl",
"Cu",
"La",
"O"
] |
mp-1295166 | mp-1295166 | Sr2FeCoO6 | # generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53192981
_cell_length_b 5.52499566
_cell_length_c 9.51337194
_cell_angle_alpha 74.22535652
_cell_angle_beta 89.32916808
_cell_angle_gamma 120.57864235
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60337332
_cell_length_b 5.48004286
_cell_length_c 9.61518392
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.54217926
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.787706332731018,
2.975367047323776,
3.094539994368158
],
[
0.9469370538813061,
0.5817680493667438,
6.361687292471924
],
[
6.695190862360209,
4.118254608180608,
6.2596270212361365
],
[
2.868330080438459,
1.8119827063330656,
9.483252273101595
],
[
... | [
[
5.2512976348183455,
0,
1.566761907281299
],
[
2.403945289173792,
4.742429461794721,
1.501994304110173
],
[
0,
0,
9.51337194
]
] | [
38,
38,
38,
38,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.088086 | 0 | 0.026413 | 8 | 8 | [
"Co",
"Fe",
"O",
"Sr"
] |
mp-22873 | mp-22873 | SmBi | # generated using pymatgen
data_SmBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55883904
_cell_length_b 4.55883904
_cell_length_c 4.55883904
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44717200
_cell_length_b 6.44717200
_cell_length_c 6.44717200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
2.632046946936175,
1.861138244579917,
4.558839039999999
],
[
0,
0,
0
]
] | [
[
3.9480704204042625,
0,
2.2794195199999994
],
[
1.3160234734680862,
3.7222764891598357,
2.27941952
],
[
0,
0,
4.558839039999999
]
] | [
62,
83
] | [
1,
1,
1
] | -0.918787 | 0 | 0 | 225 | 225 | [
"Sm",
"Bi"
] |
mp-861502 | mp-861502 | AcFeO3 | # generated using pymatgen
data_AcFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01435300
_cell_length_b 4.01435300
_cell_length_c 4.01435300
_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_AcFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01435300
_cell_length_b 4.01435300
_cell_length_c 4.01435300
_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
],
[
2.0071765,
2.0071765,
2.0071765000000004
],
[
2.0071765,
2.0071765,
2.4580822760487873e-16
],
[
2.0071765,
0,
2.0071765
],
[
-1.2290411380243937e-16,
2.0071765,
2.0071765
]
] | [
[
4.014353,
0,
2.4580822760487873e-16
],
[
-2.4580822760487873e-16,
4.014353,
2.4580822760487873e-16
],
[
0,
0,
4.014353
]
] | [
89,
26,
8,
8,
8
] | [
1,
1,
1
] | -2.771542 | 1.1671 | 0 | 221 | 221 | [
"Ac",
"Fe",
"O"
] |
mp-989584 | mp-989584 | Ca6Sn2NO | # generated using pymatgen
data_Ca6Sn2NO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90044860
_cell_length_b 6.90044860
_cell_length_c 6.90044860
_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_Ca6Sn2NO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75870800
_cell_length_b 9.75870800
_cell_length_c 9.75870800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.9703365673023745,
1.4221716501133184,
8.608875465285198
],
[
2.997615146175977,
4.212021038654195,
8.608875465285198
],
[
4.9703365673023745,
1.4221716501133184,
5.1920217347148
],
[
5.956697277865574,
4.212021038654195,
6.9004486
],
[
2.011254... | [
[
5.975963785108765,
0,
3.450224299999999
],
[
1.991987928369587,
5.634192688767514,
3.4502242999999986
],
[
0,
0,
6.900448599999999
]
] | [
20,
20,
20,
20,
20,
20,
50,
50,
7,
8
] | [
1,
1,
1
] | -1.306515 | 0 | 0 | 225 | 225 | [
"Ca",
"N",
"O",
"Sn"
] |
mp-10671 | mp-10671 | Sr3(AlGe)2 | # generated using pymatgen
data_Sr3(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21834338
_cell_length_b 10.21834338
_cell_length_c 10.21834338
_cell_angle_alpha 155.98354827
_cell_angle_beta 152.44691308
_cell_angle_gamma 36.86882294
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr3(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25189600
_cell_length_b 4.86670800
_cell_length_c 19.38800401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.801309178636526,
0.8709557480749758,
2.951482569486132
],
[
0,
0,
0
],
[
1.1110320110462497,
3.849313435157604,
5.223307133309059
],
[
2.2160869817779627,
2.673725674804347,
0.20017095775309293
],
[
1.6962542079048126,
2.0465435084282335,
... | [
[
4.158854912726796,
0,
-0.8846159763054818
],
[
-0.24651372304402128,
4.720269183232581,
-1.1589377008993298
],
[
0,
0,
10.21834338
]
] | [
38,
38,
38,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.4957 | 0 | 0 | 71 | 71 | [
"Sr",
"Al",
"Ge"
] |
mp-4416 | mp-4416 | Ho6FeSb2 | # generated using pymatgen
data_Ho6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18433163
_cell_length_b 8.18433163
_cell_length_c 4.12875300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999702
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18433163
_cell_length_b 8.18433163
_cell_length_c 4.12875300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.078231984935012e-15,
5.428221741241022,
3.1339849070915378
],
[
6.353959904322426e-16,
1.6596175761723382,
7.2261509180996955
],
[
4.128753,
1.1257156878909298e-16,
1.9163612511645
],
[
2.0643765000000007,
2.8172176691709234,
1.626521184293907
],
[... | [
[
4.128753,
0,
2.528132072960016e-16
],
[
2.7136279753672544e-15,
7.08783931741336,
-4.092166183644268
],
[
0,
0,
8.18433163
]
] | [
67,
67,
67,
67,
67,
67,
26,
51,
51
] | [
1,
1,
1
] | -0.590975 | 0 | 0.002952 | 189 | 189 | [
"Fe",
"Ho",
"Sb"
] |
mp-637213 | mp-637213 | La2GeI2 | # generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21547849
_cell_length_b 11.21547849
_cell_length_c 11.21547833
_cell_angle_alpha 23.13493164
_cell_angle_beta 23.13493164
_cell_angle_gamma 23.13492807
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49789232
_cell_length_b 4.49789232
_cell_length_c 32.73208670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.008212835697548,
2.37878628275957,
2.848021309735571
],
[
2.5092911898792853,
1.4892092078477386,
10.171306496526968
],
[
0,
0,
0
],
[
5.093051380754812,
3.0226141321711557,
8.763301280973977
],
[
1.4244526448220216,
0.8453813584361521,
... | [
[
4.40653719685927,
0,
0.9019247381312708
],
[
2.1109668287175634,
3.867995490607308,
0.9019247381312708
],
[
0,
0,
11.21547833
]
] | [
57,
57,
32,
53,
53
] | [
1,
1,
1
] | -1.440919 | 0.3878 | 0.004333 | 166 | 166 | [
"Ge",
"I",
"La"
] |
mp-1223893 | mp-1223893 | InAgGeSe4 | # generated using pymatgen
data_InAgGeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95214606
_cell_length_b 6.95214606
_cell_length_c 6.95214606
_cell_angle_alpha 129.91168471
_cell_angle_beta 129.91168471
_cell_angle_gamma 73.54799065
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_InAgGeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88591800
_cell_length_b 5.88591800
_cell_length_c 11.13738200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.084170285746938,
2.6019501235781313,
-2.4916069390071924
],
[
0.4599881130587891,
3.902925185367196,
0.9844660909276226
],
[
3.708352458435087,
1.3009750617890656,
0.9844660910579942
],
[
-0.2801132096288633,
3.307396044982881,
3.5010376401296983
],
... | [
[
5.332534631123236,
0,
-2.491606938876821
],
[
-1.1641940596293596,
5.203900247156262,
-2.491606939137563
],
[
0,
0,
6.95214606
]
] | [
49,
47,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.625602 | 0.857 | 0 | 82 | 82 | [
"Ag",
"Ge",
"In",
"Se"
] |
mp-1105140 | mp-1105140 | Co2PO5 | # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35898000
_cell_length_b 5.35919400
_cell_length_c 7.31193742
_cell_angle_alpha 111.49763603
_cell_angle_beta 111.49683454
_cell_angle_gamma 90.00188167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35908700
_cell_length_b 5.35908700
_cell_length_c 12.50671101
_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
],
[
1.7198235365136247,
4.925811963788591,
-2.945918094674463
],
[
2.493173730196686,
0,
2.673984285585128
],
[
2.106498633355155,
2.4629059818942953,
1.6920254504337318
],
[
3.8796285631438323,
3.0785487385644847,
-1.11790816490... | [
[
4.986347460393372,
0,
-1.9640008487433422
],
[
-0.7733501936830611,
4.925811963788591,
-1.963917670302792
],
[
0,
0,
7.311969419913598
]
] | [
27,
27,
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.895572 | 0 | 0.063809 | 141 | 141 | [
"Co",
"O",
"P"
] |
mp-756089 | mp-756089 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66961111
_cell_length_b 7.71636533
_cell_length_c 5.61451853
_cell_angle_alpha 93.46259146
_cell_angle_beta 89.97638834
_cell_angle_gamma 90.00891698
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61451853
_cell_length_b 4.66961111
_cell_length_c 7.71636533
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.46259146
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06263312984053837,
3.818698088988489,
2.7655860000133763
],
[
4.5676633846023815,
1.861715564733934,
5.371274049078263
],
[
2.4414893448218176,
4.541889703637555,
5.235176519369907
],
[
2.3973993119479435,
0.8506887220726863,
2.662045406153079
],
[... | [
[
4.669611053448903,
0,
0.0007267346576213346
],
[
0.002260975604706207,
5.604268458181116,
0.33909918952855417
],
[
0,
0,
7.7163653299999995
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.71435 | 0 | 0.014431 | 4 | 4 | [
"F",
"O",
"V"
] |
mp-510240 | mp-510240 | Rb2Ag4S3 | # generated using pymatgen
data_Rb2Ag4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38040794
_cell_length_b 9.38040794
_cell_length_c 12.00146498
_cell_angle_alpha 72.01523326
_cell_angle_beta 72.01523326
_cell_angle_gamma 26.81067595
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2Ag4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.24966400
_cell_length_b 4.34948000
_cell_length_c 12.00146498
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.50650070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.28231325691373e-16,
3.272828438794918,
9.024737347629195
],
[
2.1747400006073296,
5.380137039522405,
0.0803941775313776
],
[
5.022141768072752e-16,
5.747057387664973,
5.98808617832775
],
[
2.17474000060733,
2.90590809065235,
3.1170453468328247
],
[... | [
[
4.349480001214659,
0,
2.6632883807214794e-16
],
[
-2.1747400006073296,
8.652965478317325,
-2.8963334548394304
],
[
0,
0,
12.00146498
]
] | [
37,
37,
37,
37,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.635566 | 0.1922 | 0 | 12 | 12 | [
"Ag",
"Rb",
"S"
] |
mp-752481 | mp-752481 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99060200
_cell_length_b 4.66219700
_cell_length_c 13.90558700
_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_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99060200
_cell_length_b 4.66219700
_cell_length_c 13.90558700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.6837086497715533e-16,
4.382828831366,
2.4279015846130005
],
[
0,
0,
6.9527935
],
[
-1.7106366675064307e-17,
0.279368168634,
11.477685415387
],
[
1.4953009999999998,
2.051730331366,
4.524891915387
],
[
1.4953009999999998,
2.610466668634,
... | [
[
2.990602,
0,
1.8312155834118363e-16
],
[
-2.8547723165221963e-16,
4.662197,
2.8547723165221963e-16
],
[
0,
0,
13.905587
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.669786 | 0 | 0.058995 | 58 | 58 | [
"F",
"O",
"V"
] |
mp-1026980 | mp-1026980 | Mo2Se3S | # generated using pymatgen
data_Mo2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28752597
_cell_length_b 3.28752597
_cell_length_c 37.30858300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999945
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mo2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28752597
_cell_length_b 3.28752597
_cell_length_c 37.30858300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.643762998665008,
0.9490269992438609,
33.804672810389
],
[
1.643762998665008,
0.9490269992438609,
19.787241239961002
],
[
5.100062967009845e-16,
1.8980539984877223,
26.795882408009003
],
[
5.100062967009845e-16,
1.8980539984877223,
12.776249631184
],
... | [
[
3.2875259973300155,
0,
9.312803207451085e-16
],
[
-1.6437629986650073,
2.8470809977315827,
2.0130290781371488e-16
],
[
0,
0,
37.308583
]
] | [
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.030687 | 0.549 | 0.010494 | 156 | 156 | [
"Mo",
"S",
"Se"
] |
mp-1224540 | mp-1224540 | Hf(GaNi4)3 | # generated using pymatgen
data_Hf(GaNi4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63077700
_cell_length_b 3.63077700
_cell_length_c 14.28428700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Hf(GaNi4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63077700
_cell_length_b 3.63077700
_cell_length_c 14.28428700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0,
0,
3.6482211840870002
],
[
0,
0,
7.1421435
],
[
0,
0,
10.636065815913001
],
[
1.8153884999999998,
1.8153885,
2.223209715733915e-16
],
[
1.8153884999999998,
1.8153885,
3.648164046939
],
[
1.815388499... | [
[
3.630777,
0,
2.223209715733915e-16
],
[
-2.223209715733915e-16,
3.630777,
2.223209715733915e-16
],
[
0,
0,
14.284287
]
] | [
72,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.351798 | 0 | 0.00038 | 123 | 123 | [
"Ga",
"Hf",
"Ni"
] |
mp-1103963 | mp-1103963 | Lu3Pd4 | # generated using pymatgen
data_Lu3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73575087
_cell_length_b 7.73575087
_cell_length_c 7.73575152
_cell_angle_alpha 114.22768295
_cell_angle_beta 114.22768295
_cell_angle_gamma 114.22768329
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.99221027
_cell_length_b 12.99221027
_cell_length_c 5.67309565
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.8775320972366709,
5.675517246970677,
-1.1987852217015296
],
[
1.1763270432888255,
2.4658890776529554,
-0.7876004338421516
],
[
-1.921604388769695,
4.850804203191303,
2.3954998171127966
],
[
3.6280227245547527,
0.8205880169367915,
4.373256719203343
]... | [
[
5.5009796860501625,
0,
-1.3868080998711134
],
[
-2.7504890587320805,
6.496105263907468,
-3.1744712726270743
],
[
0,
0,
7.73575087
]
] | [
71,
71,
71,
71,
71,
71,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.000022 | 0 | 0 | 148 | 148 | [
"Lu",
"Pd"
] |
mp-1216353 | mp-1216353 | UAl7Fe3Cu2 | # generated using pymatgen
data_UAl7Fe3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01784500
_cell_length_b 6.69671824
_cell_length_c 6.59523554
_cell_angle_alpha 97.85039192
_cell_angle_beta 112.35935794
_cell_angle_gamma 67.99734060
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_UAl7Fe3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19876013
_cell_length_b 5.01784500
_cell_length_c 8.67349411
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.28801378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.294394710625795,
6.043584535815249,
1.0186482062415636
],
[
5.423771521616211,
2.1537980865358493,
6.6676392879524045
],
[
1.5262803503278028,
3.9482354081871924,
2.9195381372775664
],
[
3.1348069922491675,
4.003982406456756,
5.635557660888705
],
[... | [
[
4.652377616066592,
0,
1.879933765202258
],
[
2.3103708762559294,
6.099233946341671,
0.9791110709089089
],
[
0,
0,
6.69671824
]
] | [
92,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
29,
29
] | [
1,
1,
1
] | -0.262992 | 0 | 0.0282 | 8 | 8 | [
"Al",
"Cu",
"Fe",
"U"
] |
mp-30340 | mp-30340 | ErInAg2 | # generated using pymatgen
data_ErInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93254780
_cell_length_b 4.93254780
_cell_length_c 4.93254780
_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_ErInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97567600
_cell_length_b 6.97567600
_cell_length_c 6.97567600
_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
],
[
2.847807800120695,
2.0137042069812883,
4.932547799999998
],
[
1.4239039000603477,
1.0068521034906437,
2.466273899999999
],
[
4.271711700181043,
3.0205563104719326,
7.398821699999999
]
] | [
[
4.2717117001810445,
0,
2.4662738999999996
],
[
1.423903900060347,
4.0274084139625765,
2.4662739
],
[
0,
0,
4.932547799999999
]
] | [
68,
49,
47,
47
] | [
1,
1,
1
] | -0.358721 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Ag"
] |
mp-1226843 | mp-1226843 | Ce2CdSb4 | # generated using pymatgen
data_Ce2CdSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39230300
_cell_length_b 4.39230300
_cell_length_c 10.76409600
_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_Ce2CdSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39230300
_cell_length_b 4.39230300
_cell_length_c 10.76409600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1961515,
0,
8.27242305792
],
[
-1.3447549524588293e-16,
2.1961515,
2.49167294208
],
[
2.1961515,
2.1961515,
5.382048
],
[
2.1961515,
0,
3.4603877616000003
],
[
-1.3447549524588293e-16,
2.1961515,
7.3037082384000005
],
[
2.196151... | [
[
4.392303,
0,
2.6895099049176586e-16
],
[
-2.6895099049176586e-16,
4.392303,
2.6895099049176586e-16
],
[
0,
0,
10.764096
]
] | [
58,
58,
48,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.793717 | 0 | 0 | 115 | 115 | [
"Cd",
"Ce",
"Sb"
] |
mp-1094779 | mp-1094779 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29779900
_cell_length_b 3.29779900
_cell_length_c 3.29779900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29779900
_cell_length_b 3.29779900
_cell_length_c 3.29779900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
1.6488995,
1.6488995,
1.6488995000000002
]
] | [
[
3.297799,
0,
2.019319494790671e-16
],
[
-2.019319494790671e-16,
3.297799,
2.019319494790671e-16
],
[
0,
0,
3.297799
]
] | [
12,
30
] | [
1,
1,
1
] | -0.078144 | 0 | 0.029901 | 221 | 221 | [
"Mg",
"Zn"
] |
mp-8086 | mp-8086 | Na2Zn2O3 | # generated using pymatgen
data_Na2Zn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96587300
_cell_length_b 5.90670300
_cell_length_c 6.03576709
_cell_angle_alpha 61.66275489
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2Zn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90670300
_cell_length_b 5.96587300
_cell_length_c 6.03576709
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.33724511
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.490853840208566,
2.058786977062,
-1.8405741044259294
],
[
4.490853840208566,
0.9241495229380001,
1.1773094405740707
],
[
0.7080429531897037,
3.907086022938,
5.072662813833357
],
[
0.7080429531897036,
5.041723477062,
2.0547792688333577
],
[
1.77... | [
[
5.19889679339827,
0,
-2.803678380592572
],
[
-3.653043636784809e-16,
5.965873,
3.653043636784809e-16
],
[
0,
0,
6.03576709
]
] | [
11,
11,
11,
11,
30,
30,
30,
30,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.707155 | 1.0543 | 0.003711 | 14 | 14 | [
"Na",
"O",
"Zn"
] |
mp-10898 | mp-10898 | ScAlNi2 | # generated using pymatgen
data_ScAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27881627
_cell_length_b 4.27881627
_cell_length_c 4.27881627
_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_ScAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05116000
_cell_length_b 6.05116000
_cell_length_c 6.05116000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4703757252974494,
1.7468194274364628,
4.27881627
],
[
0,
0,
0
],
[
1.2351878626487252,
0.8734097137182315,
2.139408135000001
],
[
3.705563587946175,
2.6202291411546934,
6.418224404999999
]
] | [
[
3.7055635879461755,
0,
2.1394081350000005
],
[
1.235187862648725,
3.4936388548729247,
2.139408135
],
[
0,
0,
4.278816269999999
]
] | [
21,
13,
28,
28
] | [
1,
1,
1
] | -0.62743 | 0 | 0 | 225 | 225 | [
"Sc",
"Al",
"Ni"
] |
mp-1208407 | mp-1208407 | Tb5SbPt2 | # generated using pymatgen
data_Tb5SbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79741262
_cell_length_b 8.79741262
_cell_length_c 8.79741262
_cell_angle_alpha 127.39429104
_cell_angle_beta 127.39429104
_cell_angle_gamma 77.60832814
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb5SbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79654600
_cell_length_b 7.79654600
_cell_length_c 13.71151400
_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
],
[
2.6408280938391457,
3.3887511473877714,
-3.4547731336036067
],
[
3.8962794995147454,
6.641389716189566,
-3.703333118462057
],
[
1.3853766881635465,
0.13611257858597706,
5.591199471254843
],
[
2.8473285576005227,
2.012111658775257... | [
[
6.989325584151857,
0,
-3.45477313375271
],
[
-1.7076693964735634,
6.777502294775544,
-3.454773133454504
],
[
0,
0,
8.79741262
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
51,
51,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.980675 | 0 | 0.027634 | 140 | 140 | [
"Pt",
"Sb",
"Tb"
] |
mp-976380 | mp-976380 | Nd(NiSb)2 | # generated using pymatgen
data_Nd(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48034300
_cell_length_b 4.48034300
_cell_length_c 10.08589200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48034300
_cell_length_b 4.48034300
_cell_length_c 10.08589200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3717094285080627e-16,
2.2401715,
7.676685063852
],
[
2.2401715,
0,
2.409206936148
],
[
-1.3717094285080627e-16,
2.2401715,
3.7813421132880003
],
[
2.2401715,
0,
6.3045498867120005
],
[
2.2401715,
2.2401715,
2.7434188570161254e-16
],
... | [
[
4.480343,
0,
2.7434188570161254e-16
],
[
-2.7434188570161254e-16,
4.480343,
2.7434188570161254e-16
],
[
0,
0,
10.085892
]
] | [
60,
60,
28,
28,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.717617 | 0 | 0 | 129 | 129 | [
"Nd",
"Ni",
"Sb"
] |
mp-7937 | mp-7937 | NaNbS2 | # generated using pymatgen
data_NaNbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43216381
_cell_length_b 3.43216381
_cell_length_c 14.28176900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999643
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43216381
_cell_length_b 3.43216381
_cell_length_c 14.28176900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
7.1408845
],
[
0,
0,
10.711326750000001
],
[
0,
0,
3.5704422499999984
],
[
1.7160819976006907,
0.9907803319821836,
12.270995897183003
],
[
1.7160819976006907,
0.9907803319821836,
9.151657602817
],
[
... | [
[
3.4321639952013805,
0,
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],
[
-1.7160819976006907,
2.9723409959465514,
2.1015942120329424e-16
],
[
0,
0,
14.281769
]
] | [
11,
11,
41,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.458975 | 0.6611 | 0 | 194 | 194 | [
"Na",
"Nb",
"S"
] |
mvc-4373 | mvc-4373 | Ca2TaMoO6 | # generated using pymatgen
data_Ca2TaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95891700
_cell_length_b 5.57451800
_cell_length_c 5.75188744
_cell_angle_alpha 89.62921116
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2TaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57451800
_cell_length_b 7.95891700
_cell_length_c 5.75188744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37078884
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.521513074815043,
0.25201367090858656,
5.969187750000001
],
[
2.8616246544285855,
3.2330222140442597,
5.969187750000001
],
[
2.75011634529848,
2.5187447814729507,
1.9897292500000001
],
[
0.09022792491202224,
5.499753324608623,
1.9897292500000003
],
... | [
[
5.574518000000001,
0,
3.4134078127446534e-16
],
[
0.037222999727063506,
5.75176699551721,
3.5220152712259317e-16
],
[
0,
0,
7.958917
]
] | [
20,
20,
20,
20,
73,
73,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.084677 | 1.4283 | 0 | 11 | 11 | [
"Ca",
"Mo",
"O",
"Ta"
] |
mp-1226382 | mp-1226382 | Cr2CdSeS3 | # generated using pymatgen
data_Cr2CdSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40173256
_cell_length_b 7.40173256
_cell_length_c 7.40173256
_cell_angle_alpha 120.10180485
_cell_angle_beta 119.92464015
_cell_angle_gamma 89.97716799
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cr2CdSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39034000
_cell_length_b 7.41016200
_cell_length_c 10.46971601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.381498556739715,
2.2954576203726202,
7.419834604060403
],
[
3.1872756863989853,
2.29545157189532,
5.579428497260263
],
[
4.251879428089912,
5.246564131659238,
7.42385349837958
],
[
3.2178740114389024,
2.3201777471004084,
9.21849098410291
],
[
6... | [
[
6.403502504223305,
0,
3.6894824915563507
],
[
2.1371740436638142,
6.048477300657743,
3.692432035973287
],
[
0,
0,
7.401732559664642
]
] | [
24,
24,
24,
24,
48,
48,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.941939 | 0.4001 | 0.012482 | 44 | 44 | [
"Cd",
"Cr",
"S",
"Se"
] |
mp-8406 | mp-8406 | Li3NdAs2 | # generated using pymatgen
data_Li3NdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31280862
_cell_length_b 4.31280862
_cell_length_c 6.95297300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000944
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3NdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31280862
_cell_length_b 4.31280862
_cell_length_c 6.95297300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.4764865
],
[
5.805427248327105e-16,
2.4900013361493945,
4.481121568770001
],
[
2.156404002312258,
1.245000668074697,
2.471851431230001
],
[
0,
0,
0
],
[
2.156404002312258,
1.245000668074697,
5.161998402768001
],
[
5.805427... | [
[
4.312808004624516,
0,
1.2217190754143883e-15
],
[
-2.156404002312258,
3.7350020042240915,
2.6408336359090567e-16
],
[
0,
0,
6.952973
]
] | [
3,
3,
3,
60,
33,
33
] | [
1,
1,
1
] | -0.993984 | 0.045 | 0 | 164 | 164 | [
"As",
"Li",
"Nd"
] |
mp-1729 | mp-1729 | SmFe2 | # generated using pymatgen
data_SmFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22025437
_cell_length_b 5.22025451
_cell_length_c 5.22025500
_cell_angle_alpha 60.00000323
_cell_angle_beta 60.00000231
_cell_angle_gamma 59.99999880
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38255497
_cell_length_b 7.38255497
_cell_length_c 7.38255497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.0139153200825364,
0.5327900688016194,
2.6101272779815075
],
[
3.013915294210961,
3.7295304816113357,
7.8303816952404155
],
[
3.013915307146748,
2.1311602752064776,
5.220254486610963
],
[
1.5069576277018013,
4.262320550412955,
5.220254487906861
],
[... | [
[
4.520872986591694,
0,
2.6101273126575326
],
[
1.5069576277018002,
4.262320550412955,
2.6101273152493296
],
[
0,
0,
5.22025434531506
]
] | [
62,
62,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.022918 | 0 | 0.022918 | 227 | 227 | [
"Fe",
"Sm"
] |
mp-10834 | mp-10834 | RbNd2CuS4 | # generated using pymatgen
data_RbNd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37361934
_cell_length_b 7.37361934
_cell_length_c 14.08177700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.74771349
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbNd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09609000
_cell_length_b 14.16697199
_cell_length_c 14.08177700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.048044998561315,
5.582509480395221,
10.561332750000002
],
[
3.487521042711098e-16,
1.5009765155738548,
3.52044425
],
[
7.5886124648348e-16,
5.178637442849047,
0.865832140622003
],
[
2.0480449985613136,
1.9048485531200285,
7.906720640622002
],
[
... | [
[
4.096089997122626,
0,
1.160327860348252e-15
],
[
-2.0480449985613114,
7.083485995969077,
4.515039661431009e-16
],
[
0,
0,
14.081777
]
] | [
37,
37,
60,
60,
60,
60,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.871697 | 1.0581 | 0 | 63 | 63 | [
"Cu",
"Nd",
"Rb",
"S"
] |
mvc-10123 | mvc-10123 | HoZn(MoO3)2 | # generated using pymatgen
data_HoZn(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64055000
_cell_length_b 5.41899100
_cell_length_c 9.62647644
_cell_angle_alpha 56.10161452
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_HoZn(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41899100
_cell_length_b 5.64055000
_cell_length_c 9.62647644
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.89838548
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.0726238900297068,
1.7650296249,
6.00150295056618
],
[
2.7820661385637826,
3.8755203751,
2.023289172458299
],
[
2.739224437729962,
4.2535613172,
6.005796514779373
],
[
0.02978218919588739,
1.3869886828,
1.9936082533722874
],
[
5.418098758816077,... | [
[
5.418884497068152,
0,
0.03397448329920468
],
[
-3.453840751465302e-16,
5.64055,
3.453840751465302e-16
],
[
0,
0,
7.990402039514967
]
] | [
67,
67,
30,
30,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.363745 | 1.1248 | 0.064139 | 7 | 7 | [
"Ho",
"Mo",
"O",
"Zn"
] |
mp-567720 | mp-567720 | CuHgSeBr | # generated using pymatgen
data_CuHgSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32798900
_cell_length_b 9.82333500
_cell_length_c 10.30739900
_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_CuHgSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32798900
_cell_length_b 9.82333500
_cell_length_c 10.30739900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3088525349680662e-16,
2.13751840266,
1.020216045621
],
[
-1.3088525349680662e-16,
2.13751840266,
4.133483454379
],
[
-4.706205347383017e-16,
7.68581659734,
6.173915545621001
],
[
-4.706205347383017e-16,
7.68581659734,
9.287182954379
],
[
2.163... | [
[
4.327989,
0,
2.6501289377974766e-16
],
[
-6.015057882351083e-16,
9.823335,
6.015057882351083e-16
],
[
0,
0,
10.307399
]
] | [
29,
29,
29,
29,
80,
80,
80,
80,
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.532729 | 0.4687 | 0.009606 | 51 | 51 | [
"Br",
"Cu",
"Hg",
"Se"
] |
mp-10474 | mp-10474 | NaPF6 | # generated using pymatgen
data_NaPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58425842
_cell_length_b 5.58425842
_cell_length_c 5.58425842
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89733399
_cell_length_b 7.89733399
_cell_length_c 7.89733399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.224073102011434,
2.2797639534734326,
5.58425842
],
[
0,
0,
0
],
[
5.112670643707692,
3.6152040821391003,
5.584258420000001
],
[
4.168371872859563,
0.9443238248077659,
3.9486849713662
],
[
1.3354755603151758,
0.9443238248077653,
5.584258... | [
[
4.836109653017151,
0,
2.7921292100000006
],
[
1.612036551005717,
4.559527906946865,
2.79212921
],
[
0,
0,
5.584258419999999
]
] | [
11,
15,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.044563 | 7.0255 | 0 | 225 | 225 | [
"Na",
"P",
"F"
] |
mp-760594 | mp-760594 | LiTi2O4 | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96024085
_cell_length_b 5.96024085
_cell_length_c 5.96024085
_cell_angle_alpha 120.19782629
_cell_angle_beta 119.58269318
_cell_angle_gamma 90.19100382
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94241000
_cell_length_b 5.99779600
_cell_length_c 8.41499200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.151399720371988,
6.871468904069622e-17,
5.9424366744778405
],
[
4.311084488679143,
4.884149577279186,
7.403725505599125
],
[
6.019092034618562,
2.442074788639593,
7.41366015240038
],
[
0,
0,
0
],
[
0.8676923142465742,
2.442074788639593,
... | [
[
5.151399720371988,
0,
2.962316249447587
],
[
1.7353846284931485,
4.884149577279186,
2.9424469558450776
],
[
0,
0,
5.960240850060508
]
] | [
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.169161 | 0 | 0.077049 | 74 | 74 | [
"Li",
"O",
"Ti"
] |
mp-1187291 | mp-1187291 | Tb3Lu | # generated using pymatgen
data_Tb3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99230300
_cell_length_b 4.99230300
_cell_length_c 4.99230300
_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_Tb3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99230300
_cell_length_b 4.99230300
_cell_length_c 4.99230300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.5284519723309321e-16,
2.4961515,
2.4961515
],
[
2.4961515,
0,
2.4961515
],
[
2.4961515,
2.4961515,
3.0569039446618643e-16
],
[
0,
0,
0
]
] | [
[
4.992303,
0,
3.0569039446618643e-16
],
[
-3.0569039446618643e-16,
4.992303,
3.0569039446618643e-16
],
[
0,
0,
4.992303
]
] | [
65,
65,
65,
71
] | [
1,
1,
1
] | 0.022547 | 0 | 0.022547 | 221 | 221 | [
"Lu",
"Tb"
] |
mp-672257 | mp-672257 | Tm2Ga8Fe | # generated using pymatgen
data_Tm2Ga8Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21316200
_cell_length_b 4.21316200
_cell_length_c 11.16336700
_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_Tm2Ga8Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21316200
_cell_length_b 4.21316200
_cell_length_c 11.16336700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.106581,
2.106581,
7.751819718065999
],
[
2.106581,
2.106581,
3.411547281934
],
[
-1.2899088393973152e-16,
2.106581,
9.874355339244
],
[
0,
0,
3.3616693581779997
],
[
-1.2899088393973152e-16,
2.106581,
1.289011660756
],
[
2.10658... | [
[
4.213162,
0,
2.5798176787946303e-16
],
[
-2.5798176787946303e-16,
4.213162,
2.5798176787946303e-16
],
[
0,
0,
11.163367
]
] | [
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
26
] | [
1,
1,
1
] | -0.435507 | 0 | 0.006429 | 123 | 123 | [
"Fe",
"Ga",
"Tm"
] |
mp-556340 | mp-556340 | CaTaNO2 | # generated using pymatgen
data_CaTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59674400
_cell_length_b 5.71500800
_cell_length_c 7.85787600
_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_CaTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59674400
_cell_length_b 5.71500800
_cell_length_c 7.85787600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3559287656239998,
2.575879835776,
3.9289380000000005
],
[
4.240815234376,
5.433383835776,
3.9289380000000005
],
[
4.097477023792,
0.21423278988799999,
2.6401608110877217e-16
],
[
1.499266976208,
3.0717367898880004,
2.798932565519982e-16
],
[
4.... | [
[
5.596744,
0,
3.427017312623577e-16
],
[
-3.4994331271507584e-16,
5.715008,
3.4994331271507584e-16
],
[
0,
0,
7.857876
]
] | [
20,
20,
20,
20,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.75274 | 1.6122 | 0.010512 | 26 | 26 | [
"Ca",
"N",
"O",
"Ta"
] |
mp-981747 | mp-981747 | Sm5Mg | # generated using pymatgen
data_Sm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33194836
_cell_length_b 9.33194836
_cell_length_c 5.75673300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.47039944
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64587400
_cell_length_b 18.30433401
_cell_length_c 5.75673300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5633498193282542,
5.756733,
8.558067932427637
],
[
1.170327019604415,
5.756733,
5.875698572905824
],
[
2.386018129380476,
5.756733,
2.64720198249749
],
[
1.591207947004451,
2.8783665,
7.988757079684187
],
[
0.4219643450182293,
2.8783665,
... | [
[
3.575635703605842,
0,
-0.7121983921177621
],
[
9.25753272544093e-16,
5.756733,
3.52498232099797e-16
],
[
0,
0,
9.33194836
]
] | [
62,
62,
62,
62,
62,
12
] | [
1,
1,
1
] | 0.039962 | 0 | 0.073167 | 38 | 38 | [
"Sm",
"Mg"
] |
mp-1027150 | mp-1027150 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25324764
_cell_length_b 3.25324764
_cell_length_c 36.89383700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999273
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25324764
_cell_length_b 3.25324764
_cell_length_c 36.89383700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
33.428730935123
],
[
1.6266239987432005,
0.9391316659481099,
12.634552737509004
],
[
0,
0,
19.566388196090998
],
[
1.6266239987432005,
0.9391316659481099,
26.497116839563
],
[
0,
0,
10.936476995746998
],
[
1.6266239987432005... | [
[
3.2532479974864006,
0,
9.2157015367273e-16
],
[
-1.6266239987432,
2.81739499784433,
1.9920396545798406e-16
],
[
0,
0,
36.893837
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.039351 | 0.5729 | 0.076626 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1183377 | mp-1183377 | Ac2InGa | # generated using pymatgen
data_Ac2InGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71215566
_cell_length_b 5.71215566
_cell_length_c 5.71215566
_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_Ac2InGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07820800
_cell_length_b 8.07820800
_cell_length_c 8.07820800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6489573039770222,
1.1659888915292398,
2.8560778300000003
],
[
4.9468719119310665,
3.4979666745877194,
8.56823349
],
[
0,
0,
0
],
[
3.2979146079540445,
2.3319777830584796,
5.71215566
]
] | [
[
4.946871911931067,
0,
2.85607783
],
[
1.6489573039770216,
4.663955566116959,
2.85607783
],
[
0,
0,
5.7121556600000005
]
] | [
89,
89,
49,
31
] | [
1,
1,
1
] | -0.396492 | 0 | 0 | 225 | 225 | [
"Ac",
"Ga",
"In"
] |
mp-1103543 | mp-1103543 | BaDyFe4O7 | # generated using pymatgen
data_BaDyFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47699185
_cell_length_b 6.47699185
_cell_length_c 6.47699185
_cell_angle_alpha 121.25124151
_cell_angle_beta 121.25124151
_cell_angle_gamma 87.84611305
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaDyFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35411200
_cell_length_b 6.35411200
_cell_length_c 9.33039201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.06851075100655485,
3.938932622032161,
0.12171422323260073
],
[
0,
0,
0
],
[
2.8208607964847845,
1.8454582082541822,
1.8928077257402707
],
[
0.05424799076171943,
2.1462403551827216,
3.215027559642634
],
[
2.6090539698634836,
1.99167138718401... | [
[
5.537184410081478,
0,
-3.1167817011449017
],
[
-1.754380468685086,
5.251910162709549,
-3.1167817019748987
],
[
0,
0,
6.47699185
]
] | [
56,
66,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.184508 | 0 | 0.066285 | 82 | 82 | [
"Ba",
"Dy",
"Fe",
"O"
] |
mp-7425 | mp-7425 | TbPt | # generated using pymatgen
data_TbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51484700
_cell_length_b 3.51484700
_cell_length_c 3.51484700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51484700
_cell_length_b 3.51484700
_cell_length_c 3.51484700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0,
0,
0
],
[
1.7574235,
1.7574235,
1.7574235000000002
]
] | [
[
3.514847,
0,
2.1522230640213385e-16
],
[
-2.1522230640213385e-16,
3.514847,
2.1522230640213385e-16
],
[
0,
0,
3.514847
]
] | [
65,
78
] | [
1,
1,
1
] | -1.188523 | 0 | 0.078159 | 221 | 221 | [
"Pt",
"Tb"
] |
mp-1221499 | mp-1221499 | Mo2RuSe4 | # generated using pymatgen
data_Mo2RuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73530400
_cell_length_b 6.74561385
_cell_length_c 6.84284031
_cell_angle_alpha 92.00918422
_cell_angle_beta 94.15744121
_cell_angle_gamma 93.69491836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo2RuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73530400
_cell_length_b 6.74561385
_cell_length_c 6.84284031
_cell_angle_alpha 92.00918422
_cell_angle_beta 94.15744121
_cell_angle_gamma 93.69491836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3202061576386397,
3.646825341665694,
2.5734837029001367
],
[
2.6929828119816177,
1.5747978966275142,
3.516973422742104
],
[
4.944323856346254,
3.0794008962362835,
3.5445655545150596
],
[
3.5715472020032757,
5.151428341274463,
2.601075834673093
],
[... | [
[
6.717580739681413,
0,
-0.4882918986398694
],
[
-0.4530507256965193,
6.726226237901978,
-0.23649915394493323
],
[
0,
0,
6.84284031
]
] | [
42,
42,
42,
42,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.84679 | 0.6317 | 0 | 2 | 2 | [
"Mo",
"Ru",
"Se"
] |
mp-1186577 | mp-1186577 | PmEuRh2 | # generated using pymatgen
data_PmEuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96858196
_cell_length_b 4.96858196
_cell_length_c 4.96858196
_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_PmEuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02663599
_cell_length_b 7.02663599
_cell_length_c 7.02663599
_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
],
[
2.868612132096718,
2.0284150911995895,
4.968581959999999
],
[
4.302918198145077,
3.042622636799385,
7.452872939999999
],
[
1.4343060660483589,
1.014207545599794,
2.484290979999999
]
] | [
[
4.302918198145078,
0,
2.4842909799999995
],
[
1.4343060660483582,
4.05683018239918,
2.484290979999999
],
[
0,
0,
4.96858196
]
] | [
61,
63,
45,
45
] | [
1,
1,
1
] | -0.506061 | 0 | 0 | 225 | 225 | [
"Eu",
"Pm",
"Rh"
] |
mp-1220308 | mp-1220308 | Nd2Si3 | # generated using pymatgen
data_Nd2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64371214
_cell_length_b 7.64371214
_cell_length_c 7.64371214
_cell_angle_alpha 150.09583242
_cell_angle_beta 148.01384262
_cell_angle_gamma 44.35380231
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94432600
_cell_length_b 4.21201000
_cell_length_c 14.15650399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1524509365002618,
3.5262223758869435,
4.315438143831157
],
[
2.1946567436909015,
2.530821401059663,
0.5743430734143581
],
[
0.12627617085123571,
0.14561841461216826,
0.472850502556838
],
[
2.9490915155621193,
1.2035703103155486,
3.3993801233088417
],... | [
[
3.8107787623487366,
0,
-1.0176801069039316
],
[
-0.3099145857134402,
4.037106033051513,
-1.1604981914814978
],
[
0,
0,
7.64371214
]
] | [
60,
60,
14,
14,
14
] | [
1,
1,
1
] | -0.57289 | 0 | 0.051213 | 44 | 44 | [
"Nd",
"Si"
] |
mp-974463 | mp-974463 | LaAg2Sn | # generated using pymatgen
data_LaAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14017415
_cell_length_b 5.14017415
_cell_length_c 5.14017415
_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_LaAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26930400
_cell_length_b 7.26930400
_cell_length_c 7.26930400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.967680929184056,
2.0984673094240405,
5.140174149999999
],
[
4.451521393776084,
3.14770096413606,
7.710261224999999
],
[
1.4838404645920282,
1.0492336547120198,
2.5700870749999996
],
[
0,
0,
0
]
] | [
[
4.451521393776084,
0,
2.5700870749999996
],
[
1.483840464592029,
4.196934618848079,
2.570087074999999
],
[
0,
0,
5.14017415
]
] | [
57,
47,
47,
50
] | [
1,
1,
1
] | -0.420813 | 0 | 0.0417 | 225 | 225 | [
"Ag",
"La",
"Sn"
] |
mp-1220057 | mp-1220057 | NiPd | # generated using pymatgen
data_NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53481798
_cell_length_b 4.53481798
_cell_length_c 4.53481815
_cell_angle_alpha 34.60556434
_cell_angle_beta 34.60556434
_cell_angle_gamma 34.60556002
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.69750219
_cell_length_b 2.69750219
_cell_length_c 12.77699559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.8690906547928707,
1.1490053309287407,
3.0697037190251817
]
] | [
[
2.575430524995137,
0,
0.8022946440251816
],
[
1.1627507845906044,
2.2980106618574814,
0.8022946440251815
],
[
0,
0,
4.53481815
]
] | [
28,
46
] | [
1,
1,
1
] | 0.05819 | 0 | 0.05819 | 166 | 166 | [
"Ni",
"Pd"
] |
mp-1084785 | mp-1084785 | KAlO2 | # generated using pymatgen
data_KAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69871780
_cell_length_b 5.69871780
_cell_length_c 5.69871780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05920400
_cell_length_b 8.05920400
_cell_length_c 8.05920400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
4.9352343837985675,
3.489737699528978,
8.5480767
],
[
0,
0,
0
],
[
3.2901562558657114,
2.326491799685985,
5.698717799999998
],
[
1.6450781279328555,
1.1632458998429918,
2.8493588999999995
],
[
2.4676171918992837,
1.7448688497644893,
7.123... | [
[
4.9352343837985675,
0,
2.8493589000000004
],
[
1.6450781279328557,
4.6529835993719715,
2.8493589
],
[
0,
0,
5.698717799999999
]
] | [
19,
19,
13,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.848771 | 2.9474 | 0.065874 | 227 | 227 | [
"Al",
"K",
"O"
] |
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