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-861505 | mp-861505 | Pr2MgTl | # generated using pymatgen
data_Pr2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55057893
_cell_length_b 5.55057893
_cell_length_c 5.55057893
_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_Pr2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84970400
_cell_length_b 7.84970400
_cell_length_c 7.84970400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.806942359090647,
3.3990215388858576,
8.325868395
],
[
1.6023141196968829,
1.1330071796286203,
2.775289465000001
],
[
3.204628239393764,
2.2660143592572384,
5.5505789299999995
],
[
0,
0,
0
]
] | [
[
4.806942359090648,
0,
2.7752894649999997
],
[
1.6023141196968818,
4.532028718514477,
2.7752894649999997
],
[
0,
0,
5.55057893
]
] | [
59,
59,
12,
81
] | [
1,
1,
1
] | -0.261159 | 0 | 0.007519 | 225 | 225 | [
"Pr",
"Mg",
"Tl"
] |
mp-1222301 | mp-1222301 | LiTiO2 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96974800
_cell_length_b 2.96974800
_cell_length_c 3.99577700
_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_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96974800
_cell_length_b 2.96974800
_cell_length_c 3.99577700
_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,
1.9978885
],
[
1.484874,
1.484874,
1.818446191237127e-16
],
[
0,
0,
0
],
[
1.484874,
1.484874,
1.9978885000000002
]
] | [
[
2.969748,
0,
1.818446191237127e-16
],
[
-1.818446191237127e-16,
2.969748,
1.818446191237127e-16
],
[
0,
0,
3.995777
]
] | [
3,
22,
8,
8
] | [
1,
1,
1
] | -2.949732 | 0 | 0.029589 | 123 | 123 | [
"Li",
"O",
"Ti"
] |
mp-10500 | mp-10500 | Ho5Ni2Sb | # generated using pymatgen
data_Ho5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56053377
_cell_length_b 8.56053377
_cell_length_c 8.56053377
_cell_angle_alpha 127.42538082
_cell_angle_beta 127.42538082
_cell_angle_gamma 77.55775531
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58245200
_cell_length_b 7.58245200
_cell_length_c 13.34705200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.501416813423372,
0.13117785759466696,
4.40299720408808
],
[
-0.20674124397032054,
1.359352552948389,
5.456457679754245
],
[
3.9385013217956137,
3.4276008760061716,
2.0983973139366494
],
[
5.346319057836357,
5.23349348387462,
-3.6120446410686062
],
... | [
[
6.798309267321758,
0,
-3.3580603660877344
],
[
-1.6587314534557214,
6.592846036823009,
-3.3580603652266268
],
[
0,
0,
8.56053377
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | -0.564908 | 0 | 0.003952 | 140 | 140 | [
"Ho",
"Ni",
"Sb"
] |
mp-1213919 | mp-1213919 | CeMgIn3Rh | # generated using pymatgen
data_CeMgIn3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44575000
_cell_length_b 8.30320500
_cell_length_c 7.37128600
_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_CeMgIn3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44575000
_cell_length_b 7.37128600
_cell_length_c 8.30320500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.44575,
2.9513965728260003,
2.0758012500000005
],
[
-2.706401719786933e-16,
4.419889427174,
6.227403750000001
],
[
0,
0,
0
],
[
-4.513610902749848e-16,
7.371286,
4.151602500000001
],
[
2.222875,
2.257854386943999,
4.598456083485001
],
... | [
[
4.44575,
0,
2.722236753654673e-16
],
[
-4.513610902749848e-16,
7.371286,
4.513610902749848e-16
],
[
0,
0,
8.303205
]
] | [
58,
58,
12,
12,
49,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.469675 | 0 | 0 | 51 | 51 | [
"Ce",
"In",
"Mg",
"Rh"
] |
mp-1104994 | mp-1104994 | Pr(MnAl2)4 | # generated using pymatgen
data_Pr(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21292900
_cell_length_b 6.82931819
_cell_length_c 6.82931819
_cell_angle_alpha 81.62433546
_cell_angle_beta 67.56357841
_cell_angle_gamma 67.56357841
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92703000
_cell_length_b 8.92703000
_cell_length_c 5.21292900
_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
],
[
2.4091644105559933,
0,
4.409437669003782
],
[
0,
0,
3.4146592853068696
],
[
3.6137463854445113,
3.1561817259877785,
8.321486050874602
],
[
1.2045819748885183,
3.1561817259877785,
7.32670766717769
],
[
3.23021215625772... | [
[
4.818328821111987,
0,
1.9895567673938261
],
[
2.409163949777036,
6.312363451975557,
0.9947781931279052
],
[
0,
0,
6.829318570613737
]
] | [
59,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.316935 | 0 | 0.00728 | 139 | 139 | [
"Al",
"Mn",
"Pr"
] |
mp-1223961 | mp-1223961 | InAgTeSe | # generated using pymatgen
data_InAgTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40292600
_cell_length_b 6.45708800
_cell_length_c 7.71640777
_cell_angle_alpha 65.26640249
_cell_angle_beta 65.48759764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InAgTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40292600
_cell_length_b 6.45708800
_cell_length_c 12.46917800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.49221188198336696,
4.250095867322636,
1.0794324032290226
],
[
2.337271964049284,
2.9172649226049625,
-2.590667990558635
],
[
4.032749651671636,
1.3977041606994653,
1.1275690545745136
],
[
0.028651066099423726,
0.03576799728605575,
0.06284067481597737
... | [
[
5.8258399142742165,
0,
-2.6565109927733
],
[
-1.2319168717384086,
5.733888631942077,
-2.701645316720102
],
[
0,
0,
7.716408606300984
]
] | [
49,
49,
47,
47,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.565042 | 0.8824 | 0.011546 | 24 | 24 | [
"Ag",
"In",
"Se",
"Te"
] |
mp-570965 | mp-570965 | Pr6CoBr10 | # generated using pymatgen
data_Pr6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68927400
_cell_length_b 9.43335564
_cell_length_c 9.60831206
_cell_angle_alpha 109.78090490
_cell_angle_beta 107.04386908
_cell_angle_gamma 97.02998056
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68927400
_cell_length_b 9.43335564
_cell_length_c 9.60831206
_cell_angle_alpha 109.78090490
_cell_angle_beta 107.04386908
_cell_angle_gamma 97.02998056
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.303234736263535,
1.6437171625552411,
-0.05141195743884978
],
[
-1.808857645332974,
7.714588373180634,
3.754678221988049
],
[
-0.7752206271061818,
6.5566382966225385,
-2.2943833501858197
],
[
2.862047649594493,
6.959564384602105,
4.213491331004995
],
... | [
[
7.3515658408838265,
0,
-2.2537556065878297
],
[
-2.1862834550257984,
8.603281547157346,
-3.1924770798460247
],
[
0,
0,
9.60831206
]
] | [
59,
59,
59,
59,
59,
59,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.896684 | 0.0992 | 0 | 2 | 2 | [
"Br",
"Co",
"Pr"
] |
mp-1030195 | mp-1030195 | Te3MoWS | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45063289
_cell_length_b 3.45063289
_cell_length_c 39.33342600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001708
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45063289
_cell_length_b 3.45063289
_cell_length_c 39.33342600
_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,
26.396544188322004
],
[
0,
0,
11.609260683900002
],
[
1.7253159995851972,
0.9961119996781421,
37.492306995792006
],
[
1.7253159995851972,
0.9961119996781421,
33.79055960808
],
[
0,
0,
30.098252242608
],
[
0,
0,
15.33... | [
[
3.450631999170394,
0,
9.774844906384338e-16
],
[
-1.725315999585197,
2.9883359990344265,
2.1129032618855404e-16
],
[
0,
0,
39.333426
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.594095 | 0.6156 | 0.069555 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-864824 | mp-864824 | LiTbAu2 | # generated using pymatgen
data_LiTbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88020352
_cell_length_b 4.88020352
_cell_length_c 4.88020352
_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_LiTbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90165001
_cell_length_b 6.90165001
_cell_length_c 6.90165001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8175868159721587,
1.9923347441557278,
4.88020352
],
[
0,
0,
0
],
[
1.4087934079860798,
0.9961673720778648,
2.4401017600000015
],
[
4.226380223958238,
2.9885021162335907,
7.32030528
]
] | [
[
4.226380223958238,
0,
2.44010176
],
[
1.4087934079860787,
3.9846694883114537,
2.44010176
],
[
0,
0,
4.880203519999999
]
] | [
3,
65,
79,
79
] | [
1,
1,
1
] | -0.709824 | 0 | 0.001162 | 225 | 225 | [
"Au",
"Li",
"Tb"
] |
mp-34169 | mp-34169 | Zn(InSe2)2 | # generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10267371
_cell_length_b 7.10267371
_cell_length_c 7.10267371
_cell_angle_alpha 131.08857732
_cell_angle_beta 131.08857732
_cell_angle_gamma 71.67238603
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88086800
_cell_length_b 5.88086800
_cell_length_c 11.51619201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.122998908223347,
2.6187421191669964,
-2.434618982543167
],
[
3.7381222744865896,
1.3093710595834982,
1.1167178724047737
],
[
0.5078755419601048,
3.9281131787504946,
1.1167178725088922
],
[
2.7591597770702894,
3.4034534326596253,
2.3797919183980474
],... | [
[
5.353245640749832,
0,
-2.4346189826472853
],
[
-1.1072478243031374,
5.237484238333993,
-2.434618982439049
],
[
0,
0,
7.10267371
]
] | [
30,
49,
49,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.862361 | 1.3264 | 0.000948 | 121 | 121 | [
"Zn",
"In",
"Se"
] |
mp-977360 | mp-977360 | AcF3 | # generated using pymatgen
data_AcF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27327538
_cell_length_b 4.27327538
_cell_length_c 4.27327538
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | # generated using pymatgen
data_AcF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04332400
_cell_length_b 6.04332400
_cell_length_c 6.04332400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | [
[
0,
0,
0
],
[
3.7007650364466005,
2.6168360528494716,
6.40991307
],
[
1.2335883454822,
0.8722786842831575,
2.13663769
],
[
2.467176690964401,
1.7445573685663143,
4.27327538
]
] | [
[
3.700765036446601,
0,
2.1366376899999997
],
[
1.2335883454821992,
3.4891147371326285,
2.13663769
],
[
0,
0,
4.273275379999999
]
] | [
89,
9,
9,
9
] | [
1,
1,
1
] | -4.410594 | 7.4101 | 0.00481 | 225 | 225 | [
"Ac",
"F"
] |
mp-1103576 | mp-1103576 | HoGaCo | # generated using pymatgen
data_HoGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40941700
_cell_length_b 6.87394600
_cell_length_c 6.97092800
_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_HoGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40941700
_cell_length_b 6.87394600
_cell_length_c 6.97092800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1023542499999999,
2.0905731969800003,
3.629671587536
],
[
1.10235425,
1.34639980302,
0.14420758753600016
],
[
3.3070627499999996,
4.78337280302,
3.3412564124640003
],
[
3.3070627499999996,
5.52754619698,
6.826720412464001
],
[
1.102354249999999... | [
[
4.409417,
0,
2.6999892075779625e-16
],
[
-4.2090779832058763e-16,
6.873946,
4.2090779832058763e-16
],
[
0,
0,
6.970928
]
] | [
67,
67,
67,
67,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.504952 | 0 | 0 | 62 | 62 | [
"Co",
"Ga",
"Ho"
] |
mp-1226820 | mp-1226820 | Cd5TeS4 | # generated using pymatgen
data_Cd5TeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.38741455
_cell_length_b 15.38741455
_cell_length_c 15.38741455
_cell_angle_alpha 163.92690858
_cell_angle_beta 163.92690858
_cell_angle_gamma 22.80659003
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cd5TeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30246600
_cell_length_b 4.30246600
_cell_length_c 30.16732800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3795964416148587,
3.4476537962229337,
8.548873406728093
],
[
0.7956881622415125,
0.811711504776825,
5.635531136395693
],
[
2.488143951699297,
2.5382494889023786,
2.2350830276125113
],
[
0,
0,
0
],
[
1.6871406521570749,
1.721115812097381,
... | [
[
4.260211897597556,
0,
-0.6015050035009512
],
[
-0.08492729374118492,
4.25936530099976,
-0.6015050033752571
],
[
0,
0,
15.38741455
]
] | [
48,
48,
48,
48,
48,
52,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.811347 | 0.4669 | 0.029583 | 119 | 119 | [
"Cd",
"S",
"Te"
] |
mp-861883 | mp-861883 | Ac2CuIr | # generated using pymatgen
data_Ac2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29449031
_cell_length_b 5.29449031
_cell_length_c 5.29449031
_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_Ac2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48754000
_cell_length_b 7.48754000
_cell_length_c 7.48754000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.528387702850184,
1.0807333089674935,
2.6472451549999994
],
[
4.585163108550547,
3.2421999269024813,
7.941735464999997
],
[
3.056775405700366,
2.161466617934987,
5.294490309999998
],
[
0,
0,
0
]
] | [
[
4.585163108550547,
0,
2.647245154999999
],
[
1.5283877028501816,
4.322933235869976,
2.647245154999999
],
[
0,
0,
5.294490309999999
]
] | [
89,
89,
29,
77
] | [
1,
1,
1
] | -0.319664 | 0 | 0 | 225 | 225 | [
"Ac",
"Cu",
"Ir"
] |
mp-22708 | mp-22708 | Th3Co3Sb4 | # generated using pymatgen
data_Th3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31851695
_cell_length_b 8.31851695
_cell_length_c 8.31851695
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Th3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60539600
_cell_length_b 9.60539600
_cell_length_c 9.60539600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.49017331215843424,
4.245025404922577,
3.4660487290898296
],
[
3.921386497267471,
5.094030485907092,
0.6932097452186379
],
[
3.9213864972674704,
1.6980101619690307,
4.852468220218638
],
[
5.391906433742773,
0.8490050809845157,
0.6932097449881272
],
... | [
[
7.842772994534942,
0,
-2.772838984562724
],
[
-3.9213864972674712,
6.7920406478761235,
-2.772838982718638
],
[
0,
0,
8.31851695
]
] | [
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
27,
27,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.800342 | 0 | 0 | 220 | 220 | [
"Co",
"Sb",
"Th"
] |
mp-1225315 | mp-1225315 | Dy2AlCo3 | # generated using pymatgen
data_Dy2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94623313
_cell_length_b 4.94623313
_cell_length_c 4.94623277
_cell_angle_alpha 65.44602390
_cell_angle_beta 65.44602390
_cell_angle_gamma 65.44602161
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34765198
_cell_length_b 5.34765198
_cell_length_c 11.59287902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.152814972631684,
1.5909282093604666,
3.3503930169819554
],
[
3.6668464486763352,
2.709796024625889,
5.706657047712817
],
[
0,
0,
0
],
[
3.570188290288268,
4.300724233986356,
3.0831129710210785
],
[
0.6603575796342587,
2.150362116993178,
... | [
[
4.498946262039501,
0,
2.055408647347386
],
[
1.3207151592685173,
4.300724233986356,
2.055408647347386
],
[
0,
0,
4.94623277
]
] | [
66,
66,
13,
27,
27,
27
] | [
1,
1,
1
] | -0.308897 | 0 | 0.045646 | 166 | 166 | [
"Al",
"Co",
"Dy"
] |
mp-31094 | mp-31094 | Tb2FeSi2 | # generated using pymatgen
data_Tb2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69023780
_cell_length_b 5.69023780
_cell_length_c 10.02398781
_cell_angle_alpha 62.64004072
_cell_angle_beta 62.64004072
_cell_angle_gamma 42.75820026
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59737199
_cell_length_b 4.14860600
_cell_length_c 10.02398781
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.57354239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.200779309784479,
3.8689836755108056,
8.679535953729646
],
[
3.804028615979533,
1.42540222035918,
1.935763559396555
],
[
4.680925991324788,
1.7497363003401758,
7.215610574082689
],
[
1.323881934439224,
3.5446495955298096,
3.399688939043512
],
[
... | [
[
4.036114570122196,
0,
0.9595368149894508
],
[
1.968693355641816,
5.294385895869985,
0.6874086685615555
],
[
0,
0,
8.968354029575195
]
] | [
65,
65,
65,
65,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.660291 | 0 | 0.020049 | 12 | 12 | [
"Fe",
"Si",
"Tb"
] |
mp-19824 | mp-19824 | Ca(MnGe)2 | # generated using pymatgen
data_Ca(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20090834
_cell_length_b 6.20090834
_cell_length_c 6.20090834
_cell_angle_alpha 142.31292457
_cell_angle_beta 142.31292457
_cell_angle_gamma 54.35771305
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00560000
_cell_length_b 4.00560000
_cell_length_c 11.03247000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.6165851632582285,
2.823837323337653,
1.806705700171852
],
[
2.732805908562386,
0.9412791077792176,
1.8067057003226519
],
[
1.2597729699331695,
1.4161355920716772,
3.6913619407947924
],
[
2.089618101887445,
2.348980839045193,
... | [
[
3.7909162812144643,
0,
-1.2937484696019474
],
[
-0.44152520939385004,
3.7651164311168697,
-1.2937484699035473
],
[
0,
0,
6.200908339999999
]
] | [
20,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.338268 | 0 | 0 | 139 | 139 | [
"Ca",
"Mn",
"Ge"
] |
mp-1112485 | mp-1112485 | Cs2ScTlF6 | # generated using pymatgen
data_Cs2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74445236
_cell_length_b 6.74445236
_cell_length_c 6.74445236
_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_Cs2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53809600
_cell_length_b 9.53809600
_cell_length_c 9.53809600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9469556927913032,
1.376705573042482,
3.37222618
],
[
5.840867078373911,
4.13011671912745,
10.116678540000002
],
[
0,
0,
0
],
[
3.8939113855826073,
2.753411146084966,
6.744452360000001
],
[
2.7814247966330425,
4.326704768135625,
4.817569... | [
[
5.840867078373911,
0,
3.3722261800000015
],
[
1.9469556927913036,
5.506822292169933,
3.372226180000001
],
[
0,
0,
6.74445236
]
] | [
55,
55,
21,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.357215 | 5.2982 | 0 | 225 | 225 | [
"Cs",
"F",
"Sc",
"Tl"
] |
mp-11982 | mp-11982 | Sr2CaTeO6 | # generated using pymatgen
data_Sr2CaTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93686600
_cell_length_b 5.84812900
_cell_length_c 10.14294281
_cell_angle_alpha 55.00302029
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CaTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84812900
_cell_length_b 5.93686600
_cell_length_c 10.14294281
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.99697971
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8704349625432153,
3.198510304964,
2.0925920519570056
],
[
0.05360942989088766,
0.230077304964,
2.072739967664383
],
[
5.794479354977317,
5.706788695036001,
6.257924071578394
],
[
2.9776538223249887,
2.738355695036,
6.23807198728577
],
[
2.92404... | [
[
5.848088784868203,
0,
0.021687898463375325
],
[
-3.635281971933375e-16,
5.936866,
3.635281971933375e-16
],
[
0,
0,
8.3089761407794
]
] | [
38,
38,
38,
38,
20,
20,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.804328 | 3.2226 | 0 | 14 | 14 | [
"Ca",
"O",
"Sr",
"Te"
] |
mp-11112 | mp-11112 | Tb(BO2)3 | # generated using pymatgen
data_Tb(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51827795
_cell_length_b 6.51827795
_cell_length_c 6.51827795
_cell_angle_alpha 123.62810914
_cell_angle_beta 106.17506654
_cell_angle_gamma 99.64985901
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15761600
_cell_length_b 7.82968000
_cell_length_c 8.41021200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.317406020515908,
4.298003575319434,
5.899887482592458
],
[
6.05742990168031,
1.4326678584398114,
8.251117724100244
],
[
3.3437089805490547,
1.4326678584398114,
6.796890276425646
],
[
4.603685099384654,
4.298003575319434,
4.445660034917861
],
[
... | [
[
5.42744184226251,
0,
2.9084548953491947
],
[
2.5199522376711982,
5.7306714337592455,
1.8158174664893711
],
[
0,
0,
6.518277949504942
]
] | [
65,
65,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.161512 | 5.1907 | 0.036108 | 72 | 72 | [
"B",
"O",
"Tb"
] |
mp-1080181 | mp-1080181 | Pr2InNi2 | # generated using pymatgen
data_Pr2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62948500
_cell_length_b 7.62948500
_cell_length_c 3.82054000
_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_Pr2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62948500
_cell_length_b 7.62948500
_cell_length_c 3.82054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9102700000000001,
5.157920963734998,
1.3431784637350006
],
[
1.9102699999999997,
2.4715640362649998,
6.286306536265
],
[
1.91027,
1.3431784637350002,
2.471564036265
],
[
1.9102699999999995,
6.286306536265,
5.157920963734999
],
[
-2.335856096098... | [
[
3.82054,
0,
2.3394060410072145e-16
],
[
-4.671712192196372e-16,
7.629485,
4.671712192196372e-16
],
[
0,
0,
7.629485
]
] | [
59,
59,
59,
59,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.408725 | 0 | 0 | 127 | 127 | [
"In",
"Ni",
"Pr"
] |
mp-20713 | mp-20713 | PuSi | # generated using pymatgen
data_PuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88562000
_cell_length_b 5.74846500
_cell_length_c 7.87099600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88562000
_cell_length_b 5.74846500
_cell_length_c 7.87099600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0.9714049999999999,
2.26376851086,
5.321123877832
],
[
2.914215,
3.48469648914,
2.5498721221680007
],
[
2.9142149999999996,
5.138001010860001,
6.485370122168
],
[
0.971405,
0.61046398914,
1.385625877832
],
[
0.9714049999999996,
5.06805368874,... | [
[
3.88562,
0,
2.3792560478514693e-16
],
[
-3.519919631130295e-16,
5.748465,
3.519919631130295e-16
],
[
0,
0,
7.870996
]
] | [
94,
94,
94,
94,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.436344 | 0 | 0 | 62 | 62 | [
"Pu",
"Si"
] |
mp-1217152 | mp-1217152 | Ti2O | # generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95158800
_cell_length_b 4.66248200
_cell_length_c 8.25180606
_cell_angle_alpha 87.90985776
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66248200
_cell_length_b 2.95158800
_cell_length_c 8.25180606
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.09014224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.4757939999999998,
3.4263682515058007,
0.5812809199424224
],
[
1.475794,
1.1844982582391201,
4.6738329028285746
],
[
1.475794,
1.2330117225287678,
7.5004761533224675
],
[
1.4757939999999998,
3.474881715795448,
3.407924170436317
],
[
-2.137871144... | [
[
2.951588,
0,
1.807326398300869e-16
],
[
-2.8530473856063557e-16,
4.659379974034568,
-0.17004898673510993
],
[
0,
0,
8.25180606
]
] | [
22,
22,
22,
22,
22,
22,
8,
8,
8
] | [
1,
1,
1
] | -1.985759 | 0 | 0.049777 | 10 | 10 | [
"O",
"Ti"
] |
mp-1189627 | mp-1189627 | Th2FeSe5 | # generated using pymatgen
data_Th2FeSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52325786
_cell_length_b 8.52325786
_cell_length_c 7.57634252
_cell_angle_alpha 83.35569763
_cell_angle_beta 83.35569763
_cell_angle_gamma 46.39923237
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2FeSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.66809999
_cell_length_b 6.71523200
_cell_length_c 7.57634252
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.23183672
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9715832332184866,
0.6115301664217392,
0.8941442100291833
],
[
0.5242987124566031,
3.146505835334213,
6.04057181277228
],
[
3.824927666859626,
6.904541837090166,
4.107121348212803
],
[
5.272212187621508,
4.369566168177691,
-1.039306254530295
],
[
... | [
[
6.172224760533915,
0,
-2.6453699694815183
],
[
-0.37571386045580285,
7.516072003511905,
-0.8766223322764972
],
[
0,
0,
8.52325786
]
] | [
90,
90,
90,
90,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.603597 | 0.0726 | 0.057111 | 15 | 15 | [
"Fe",
"Se",
"Th"
] |
mp-1208911 | mp-1208911 | Sm4As3 | # generated using pymatgen
data_Sm4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71157690
_cell_length_b 7.71157690
_cell_length_c 7.71157690
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90456200
_cell_length_b 8.90456200
_cell_length_c 8.90456200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6174936837819525,
1.96080342536681e-16,
-1.6325305483512798
],
[
-1.817636106896419,
3.148238086118377,
-0.24345962349934375
],
[
1.3265253719018606,
3.998866831082874,
0.9379950854979273
],
[
0.9822214699891139,
5.312735917494649e-16,
-0.3472677311147... | [
[
7.2705444275856745,
0,
-2.5705256344730247
],
[
-3.635272213792838,
6.296476172236754,
-2.5705256327634878
],
[
0,
0,
7.7115769
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.270735 | 0 | 0.031834 | 220 | 220 | [
"As",
"Sm"
] |
mp-570673 | mp-570673 | ScNi5 | # generated using pymatgen
data_ScNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72779562
_cell_length_b 4.72779562
_cell_length_c 3.95772700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72779562
_cell_length_b 4.72779562
_cell_length_c 3.95772700
_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
],
[
1.978863500000001,
2.047195665362428,
3.545846524557483
],
[
5.225219496657018e-16,
1.3647971102416194,
2.3638976830383216
],
[
1.9788635000000017,
4.094391330724856,
-3.808850346231907e-7
],
[
3.957727000000001,
2.72959422048323... | [
[
3.957727,
0,
2.4234088512245285e-16
],
[
1.5675658489971045e-15,
4.094391330724856,
-2.3638981908850347
],
[
0,
0,
4.72779562
]
] | [
21,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.283384 | 0 | 0.00856 | 191 | 191 | [
"Sc",
"Ni"
] |
mp-862866 | mp-862866 | PaTe3 | # generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999511
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.245495000000001,
1.934738811055403,
3.351065589876626
],
[
1.4151650000000022,
3.869477622110806,
-3.302467499946696e-7
],
[
1.4151650000000011,
1.0189766285737918,
1.7649191184826811
],
[
1.4151650000000013,
3.7662573718021877,
3.351062082496993
],
... | [
[
5.66066,
0,
3.4661545750307284e-16
],
[
2.222184135781757e-15,
5.804216433166208,
-3.3510662503701254
],
[
0,
0,
6.702131510000001
]
] | [
91,
91,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.741593 | 0 | 0 | 194 | 194 | [
"Pa",
"Te"
] |
mp-849459 | mp-849459 | Li2FeO2F | # generated using pymatgen
data_Li2FeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11365160
_cell_length_b 5.11365116
_cell_length_c 5.23238338
_cell_angle_alpha 77.95630674
_cell_angle_beta 102.04311538
_cell_angle_gamma 62.80108431
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2FeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32860585
_cell_length_b 8.72947200
_cell_length_c 5.23238338
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.60764335
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1038901670196593,
1.0980088250943645,
2.8126240919817116
],
[
-0.6890000939058291,
3.2195292956773267,
0.19646239264610163
],
[
0.4995138297176237,
2.382767701615521,
3.0517337149392403
],
[
1.7688613072397312,
1.6727859720115095,
0.43551163983713836
... | [
[
5.001093381048544,
0,
-1.067001958855647
],
[
-2.6175975445840836,
4.2613648098482715,
-1.0669516100352139
],
[
0,
0,
5.23238338
]
] | [
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.286674 | 1.8154 | 0.065268 | 9 | 9 | [
"Li",
"Fe",
"O",
"F"
] |
mp-1018065 | mp-1018065 | DyFeC2 | # generated using pymatgen
data_DyFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72725466
_cell_length_b 3.72725466
_cell_length_c 3.63556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.96995912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53956800
_cell_length_b 5.91287000
_cell_length_c 3.63556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.1945311230422048e-16,
3.583941303843889,
-0.9408941635346508
],
[
1.817784,
1.3926395170431656,
1.913316324536654
],
[
1.8177839999999998,
3.08309403142352,
0.8652923924259536
],
[
1.8177839999999998,
1.968429341538628,
0.009515729549569066
]
] | [
[
3.635568,
0,
2.226143357141272e-16
],
[
-2.2048276682529462e-16,
3.60075683827865,
-0.962796703401737
],
[
0,
0,
3.72725466
]
] | [
66,
26,
6,
6
] | [
1,
1,
1
] | -0.265314 | 0 | 0 | 38 | 38 | [
"C",
"Dy",
"Fe"
] |
mp-1025988 | mp-1025988 | Mo3(SeS2)2 | # generated using pymatgen
data_Mo3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23311000
_cell_length_b 3.23314084
_cell_length_c 29.63681700
_cell_angle_alpha 89.99989828
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99968450
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mo3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23312542
_cell_length_b 3.23312542
_cell_length_c 29.63681700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6165601391304634,
0.9333214321191653,
26.209498848169694
],
[
1.6165601391304634,
0.9333214321191653,
12.496780716805695
],
[
-0.00010731749945243394,
1.866793128988902,
19.353047045093263
],
[
0.00009960746169028082,
1.8664347335589677,
14.20240534576... | [
[
3.2331408381594833,
0,
0.000005739953082828676
],
[
-1.6166012589275771,
2.799964296357496,
-0.000005739953082819637
],
[
0,
0,
29.636817
]
] | [
42,
42,
42,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.117854 | 1.324 | 0.012426 | 156 | 156 | [
"Mo",
"S",
"Se"
] |
mp-19717 | mp-19717 | TePb | # generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64263261
_cell_length_b 4.64263261
_cell_length_c 4.64263261
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te... | # generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56567400
_cell_length_b 6.56567400
_cell_length_c 6.56567400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te... | [
[
2.680425187132035,
1.8953468262842823,
4.64263261
],
[
0,
0,
0
]
] | [
[
4.020637780698052,
0,
2.3213163050000003
],
[
1.3402125935660174,
3.7906936525685646,
2.3213163050000003
],
[
0,
0,
4.64263261
]
] | [
52,
82
] | [
1,
1,
1
] | -0.616746 | 1.0582 | 0 | 225 | 225 | [
"Te",
"Pb"
] |
mp-9003 | mp-9003 | K2NbCuSe4 | # generated using pymatgen
data_K2NbCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.00269946
_cell_length_b 12.52731084
_cell_length_c 7.47172737
_cell_angle_alpha 84.88663112
_cell_angle_beta 63.00864721
_cell_angle_gamma 32.10472167
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2NbCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77661400
_cell_length_b 13.78178400
_cell_length_c 24.37959799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.611339561229081,
1.5300853916677265e-15,
5.592943139163019
],
[
1.0096404251541569,
7.650426958338633e-16,
8.266228538895746
],
[
6.630620410067555,
3.4454459998799063,
3.3344339527097406
],
[
4.611339559759241,
3.4454459998799063,
11.856598560665878
... | [
[
5.620979986383238,
0,
1.3318608351849506
],
[
2.8104899902519387,
6.890891999759813,
0.6659304177243774
],
[
0,
0,
12.527310842873815
]
] | [
19,
19,
19,
19,
41,
41,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.174615 | 1.6544 | 0 | 70 | 70 | [
"Cu",
"K",
"Nb",
"Se"
] |
mp-754497 | mp-754497 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01623500
_cell_length_b 6.42920700
_cell_length_c 10.17295160
_cell_angle_alpha 71.62146410
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42920700
_cell_length_b 3.01623500
_cell_length_c 10.17295160
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.37853590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.620026348744916e-18,
0.04278827741303229,
0.13151156714887358
],
[
1.5081175,
1.1397740361116453,
3.0755170112376167
],
[
1.5081174999999998,
3.0444411545221763,
9.156055368928962
],
[
3.016235,
2.0449843583855625,
6.115770968321574
],
[
-2.43... | [
[
3.016235,
0,
1.8469112691131084e-16
],
[
-3.7359565788462717e-16,
6.101280110228337,
-2.0270874834059573
],
[
0,
0,
10.1729516
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.940768 | 0 | 0.058811 | 6 | 6 | [
"F",
"Mn",
"O"
] |
mp-976147 | mp-976147 | PrEr3 | # generated using pymatgen
data_PrEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03991200
_cell_length_b 5.03991200
_cell_length_c 5.03991200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03991200
_cell_length_b 5.03991200
_cell_length_c 5.03991200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.519956,
2.519956,
2.5199560000000005
],
[
2.519956,
0,
1.543028024696084e-16
],
[
-1.543028024696084e-16,
2.519956,
1.543028024696084e-16
],
[
0,
0,
2.519956
]
] | [
[
5.039912,
0,
3.086056049392168e-16
],
[
-3.086056049392168e-16,
5.039912,
3.086056049392168e-16
],
[
0,
0,
5.039912
]
] | [
59,
68,
68,
68
] | [
1,
1,
1
] | 0.026812 | 0 | 0.026812 | 221 | 221 | [
"Er",
"Pr"
] |
mp-1216534 | mp-1216534 | U2SeS | # generated using pymatgen
data_U2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95514100
_cell_length_b 3.95514100
_cell_length_c 5.59922800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_U2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95514100
_cell_length_b 3.95514100
_cell_length_c 5.59922800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
0,
0,
2.799614
],
[
1.9775704999999997,
1.9775705,
2.421825382913231e-16
],
[
1.9775704999999997,
1.9775705,
2.7996140000000005
],
[
0,
0,
0
]
] | [
[
3.955141,
0,
2.421825382913231e-16
],
[
-2.421825382913231e-16,
3.955141,
2.421825382913231e-16
],
[
0,
0,
5.599228
]
] | [
92,
92,
34,
16
] | [
1,
1,
1
] | -1.387136 | 0 | 0.036622 | 123 | 123 | [
"S",
"Se",
"U"
] |
mp-9324 | mp-9324 | Ba3MnN3 | # generated using pymatgen
data_Ba3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28678583
_cell_length_b 8.28678583
_cell_length_c 5.53418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28678583
_cell_length_b 8.28678583
_cell_length_c 5.53418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3835450000000002,
2.6072109593736994,
-0.8287905151295772
],
[
4.150635,
0.5858518819623517,
5.614479695513951
],
[
4.150635000000001,
2.0213590774113475,
1.8435156193564723
],
[
1.3835450000000027,
5.155208063269641,
2.299877129054745
],
[
1.3... | [
[
5.53418,
0,
3.38870791145265e-16
],
[
2.7475980320558913e-15,
7.176567140680989,
-4.143393081588783
],
[
0,
0,
8.28678583
]
] | [
56,
56,
56,
56,
56,
56,
25,
25,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.811918 | 0 | 0 | 176 | 176 | [
"Ba",
"Mn",
"N"
] |
mp-1216625 | mp-1216625 | TiOF2 | # generated using pymatgen
data_TiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94721400
_cell_length_b 3.94721400
_cell_length_c 3.69838400
_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_TiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94721400
_cell_length_b 3.94721400
_cell_length_c 3.69838400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.849192,
0,
1.1323035319044462e-16
],
[
3.698384,
1.973607,
3.4730928114712973e-16
],
[
3.698384,
9.42218269276522e-33,
1.9736070000000001
]
] | [
[
3.698384,
0,
2.2646070638088924e-16
],
[
-2.4169714953248103e-16,
3.947214,
2.4169714953248103e-16
],
[
0,
0,
3.947214
]
] | [
22,
8,
9,
9
] | [
1,
1,
1
] | -3.569921 | 2.0555 | 0.048243 | 123 | 123 | [
"F",
"O",
"Ti"
] |
mp-20647 | mp-20647 | Nd2ScSi2 | # generated using pymatgen
data_Nd2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39105300
_cell_length_b 7.39105300
_cell_length_c 4.41918900
_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_Nd2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39105300
_cell_length_b 7.39105300
_cell_length_c 4.41918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2095944999999997,
5.008805752305,
1.3132792523050005
],
[
2.2095944999999997,
6.077773747695001,
5.008805752305
],
[
2.2095945,
1.313279252305,
2.3822472476950005
],
[
2.2095944999999997,
2.382247247695,
6.077773747695001
],
[
4.419189,
3.6... | [
[
4.419189,
0,
2.7059728318385967e-16
],
[
-4.525714699389222e-16,
7.391053,
4.525714699389222e-16
],
[
0,
0,
7.391053
]
] | [
60,
60,
60,
60,
21,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.679463 | 0 | 0 | 127 | 127 | [
"Nd",
"Sc",
"Si"
] |
mp-997007 | mp-997007 | AgPtO2 | # generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62771976
_cell_length_b 5.62771976
_cell_length_c 6.52955384
_cell_angle_alpha 85.20886777
_cell_angle_beta 85.20886777
_cell_angle_gamma 32.23910013
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81292600
_cell_length_b 3.12498800
_cell_length_c 6.52955384
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.98769383
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0632348199365063e-16,
3.8861001259244325,
3.2624879381293774
],
[
1.562494000527119,
1.4998907349310289,
2.7970184125754924
],
[
1.5624940005271184,
4.139780295470725,
0.008415437198777465
],
[
7.504658701833754e-16,
1.2462105653847364,
6.0510909135060... | [
[
3.124988001054237,
0,
1.9135032764324783e-16
],
[
-1.5624940005271182,
5.385990860855462,
-0.4700474892951298
],
[
0,
0,
6.52955384
]
] | [
47,
47,
78,
78,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.654189 | 0.1184 | 0.04082 | 12 | 12 | [
"Ag",
"O",
"Pt"
] |
mp-1025923 | mp-1025923 | Te2Mo2WS4 | # generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30009962
_cell_length_b 3.30009962
_cell_length_c 30.54772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999245
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30009962
_cell_length_b 3.30009962
_cell_length_c 30.54772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-6.050696981118883e-16,
1.9053133314825923,
14.796612970439996
],
[
-6.050696981118883e-16,
1.9053133314825923,
10.963607255719998
],
[
1.6500499983007275,
0.9526566657412959,
27.014815086560002
],
[
1.6500499983007275,
0.9526566657412959,
12.87962134956... | [
[
3.300099996601454,
0,
9.348422448436752e-16
],
[
-1.6500499983007277,
2.8579699972238886,
2.0207282182501985e-16
],
[
0,
0,
30.54772
]
] | [
52,
52,
42,
42,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.899826 | 0 | 0.07092 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1105110 | mp-1105110 | Sr2Bi2Se3O2 | # generated using pymatgen
data_Sr2Bi2Se3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13642900
_cell_length_b 9.72265742
_cell_length_c 11.62119645
_cell_angle_alpha 100.23200214
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2Bi2Se3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72265742
_cell_length_b 4.13642900
_cell_length_c 13.76375068
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.80810914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.102943957883999,
6.803924356130306,
5.8287356481797135
],
[
0.03472945788399954,
7.548126007660751,
9.012440993370076
],
[
2.033485042116,
2.7641092197303987,
4.065382112853479
],
[
4.101699542116,
2.019907568199953,
0.8816767676631178
],
[
2.0... | [
[
4.136429,
0,
2.532832267375143e-16
],
[
-5.858730846406108e-16,
9.568033575860705,
-1.7270786889668066
],
[
0,
0,
11.62119645
]
] | [
38,
38,
38,
38,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.831005 | 1.2329 | 0 | 14 | 14 | [
"Bi",
"O",
"Se",
"Sr"
] |
mp-10992 | mp-10992 | DyCuAs2 | # generated using pymatgen
data_DyCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90405300
_cell_length_b 3.90405300
_cell_length_c 9.89106400
_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_DyCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90405300
_cell_length_b 3.90405300
_cell_length_c 9.89106400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1952715025379054e-16,
1.9520265,
7.538454645472001
],
[
1.9520265,
0,
2.352609354528
],
[
1.9520264999999999,
1.9520265,
4.945532
],
[
0,
0,
4.945532
],
[
0,
0,
0
],
[
1.9520264999999999,
1.9520265,
2.390543005075811e-1... | [
[
3.904053,
0,
2.390543005075811e-16
],
[
-2.390543005075811e-16,
3.904053,
2.390543005075811e-16
],
[
0,
0,
9.891064
]
] | [
66,
66,
29,
29,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.819574 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Dy"
] |
mp-1226455 | mp-1226455 | Cs2GeB4O9 | # generated using pymatgen
data_Cs2GeB4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99205179
_cell_length_b 6.99205179
_cell_length_c 6.84209595
_cell_angle_alpha 61.92579125
_cell_angle_beta 61.92579125
_cell_angle_gamma 93.30622653
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2GeB4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59888000
_cell_length_b 10.16939800
_cell_length_c 6.84209595
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.28390499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.011873371641952,
1.4968139367963404,
1.8499995833612988
],
[
-0.8871369110050327,
5.702495797877755,
-1.940526891463106
],
[
3.0949514996395253,
4.295633638778563,
-1.7439688140069207
],
[
0.3176375367326906,
1.3091240440279126,
1.6073906398009952
],... | [
[
6.037046723012475,
0,
-3.2199912815364486
],
[
-3.944446010128867,
5.75912527672378,
-0.403249245779703
],
[
0,
0,
6.99205179
]
] | [
55,
55,
32,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.65795 | 4.2749 | 0 | 5 | 5 | [
"B",
"Cs",
"Ge",
"O"
] |
mp-755023 | mp-755023 | Mg2Mn3O8 | # generated using pymatgen
data_Mg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81289835
_cell_length_b 5.81238362
_cell_length_c 4.94401347
_cell_angle_alpha 76.78771023
_cell_angle_beta 103.21078226
_cell_angle_gamma 120.31429298
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08369410
_cell_length_b 5.78500601
_cell_length_c 4.94401347
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.27706766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6271663863613943,
1.4159885777193597,
3.749788461655658
],
[
2.5107654900231564,
3.556648853048164,
6.071563586902291
],
[
1.7306060428522916,
4.9721600809643105,
3.4436383981458407
],
[
4.639019520918176,
1.2805604606327123,
1.8713131772047387
],
... | [
[
4.813144938610278,
0,
1.1300022086136408
],
[
-0.6757334629539821,
4.972393783472134,
2.878363923991702
],
[
0,
0,
5.812383619999999
]
] | [
12,
12,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.249842 | 1.4478 | 0 | 12 | 12 | [
"Mg",
"Mn",
"O"
] |
mp-981252 | mp-981252 | YMg5 | # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26986508
_cell_length_b 6.26986508
_cell_length_c 7.03432104
_cell_angle_alpha 73.09076299
_cell_angle_beta 73.09076299
_cell_angle_gamma 34.12902315
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98766800
_cell_length_b 3.67976200
_cell_length_c 7.03432104
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.71311469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8398810004347037,
0,
3.51716052
],
[
1.8398810004347024,
3.7076476057986865,
3.541003191370448
],
[
-3.6369863496972285e-17,
1.9597554497009473,
5.31482641095446
],
[
1.8398810004347037,
0,
7.03432104
],
[
1.8398810004347028,
3.749922058066... | [
[
3.6797620008694065,
0,
2.2532043779943893e-16
],
[
-1.8398810004347046,
5.709677507767141,
-1.823630659684355
],
[
0,
0,
7.03432104
]
] | [
39,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.01805 | 0 | 0.050589 | 12 | 12 | [
"Y",
"Mg"
] |
mp-867902 | mp-867902 | LiSiRh2 | # generated using pymatgen
data_LiSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10275941
_cell_length_b 4.10275941
_cell_length_c 4.10275941
_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_LiSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80217800
_cell_length_b 5.80217800
_cell_length_c 5.80217800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3687292497837698,
1.6749445153170264,
4.102759409999999
],
[
0,
0,
0
],
[
3.553093874675655,
2.5124167729755404,
6.1541391149999995
],
[
1.184364624891885,
0.8374722576585137,
2.0513797050000004
]
] | [
[
3.553093874675655,
0,
2.0513797050000004
],
[
1.1843646248918849,
3.3498890306340536,
2.051379705
],
[
0,
0,
4.102759409999999
]
] | [
3,
14,
45,
45
] | [
1,
1,
1
] | -0.836234 | 0 | 0 | 225 | 225 | [
"Li",
"Si",
"Rh"
] |
mp-29738 | mp-29738 | TlClO3 | # generated using pymatgen
data_TlClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57492833
_cell_length_b 4.57492833
_cell_length_c 4.57492765
_cell_angle_alpha 83.89769319
_cell_angle_beta 83.89769319
_cell_angle_gamma 83.89769346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11637576
_cell_length_b 6.11637576
_cell_length_c 8.72579794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.003270892388803766,
0.0029703389232174308,
0.0036392223006702965
],
[
2.437423135865334,
2.213454908389822,
2.7118974205854793
],
[
0.9660349389937555,
2.5165109817602174,
2.8902139468982124
],
[
2.59769206870409,
0.7197547782879319,
2.8902139468982124... | [
[
4.549005253407407,
0,
0.4863336602666909
],
[
0.4371111929399478,
4.5279556756371635,
0.4863336602666909
],
[
0,
0,
4.57492765
]
] | [
81,
17,
8,
8,
8
] | [
1,
1,
1
] | -0.721836 | 4.4344 | 0.061991 | 160 | 160 | [
"Cl",
"O",
"Tl"
] |
mp-1215585 | mp-1215585 | Zn4Ni5Ge | # generated using pymatgen
data_Zn4Ni5Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89428400
_cell_length_b 2.89428400
_cell_length_c 14.57079200
_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_Zn4Ni5Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89428400
_cell_length_b 2.89428400
_cell_length_c 14.57079200
_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,
2.94941971664
],
[
0,
0,
5.832032351960001
],
[
0,
0,
8.73875964804
],
[
0,
0,
11.62137228336
],
[
1.447142,
1.447142,
1.4148676155760003
],
[
1.447142,
1.447142,
4.3834624944880005
],
[
1.447142,
1.44714... | [
[
2.894284,
0,
1.772237818211699e-16
],
[
-1.772237818211699e-16,
2.894284,
1.772237818211699e-16
],
[
0,
0,
14.570792
]
] | [
30,
30,
30,
30,
28,
28,
28,
28,
28,
32
] | [
1,
1,
1
] | -0.224921 | 0 | 0.04005 | 123 | 123 | [
"Ge",
"Ni",
"Zn"
] |
mp-1105469 | mp-1105469 | Mg2VB2Ir5 | # generated using pymatgen
data_Mg2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51364000
_cell_length_b 9.51364000
_cell_length_c 2.92306500
_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_Mg2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51364000
_cell_length_b 9.51364000
_cell_length_c 2.92306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9230649999999994,
7.8398482329600006,
3.083028232960001
],
[
-1.0249018649723638e-16,
1.67379176704,
6.43061176704
],
[
-1.887810328587692e-16,
3.0830282329600003,
1.6737917670400004
],
[
-3.9376140585324197e-16,
6.430611767039999,
7.839848232960001
... | [
[
2.923065,
0,
1.789861097974829e-16
],
[
-5.825424387120113e-16,
9.51364,
5.825424387120113e-16
],
[
0,
0,
9.51364
]
] | [
12,
12,
12,
12,
23,
23,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.51207 | 0 | 0 | 127 | 127 | [
"B",
"Ir",
"Mg",
"V"
] |
mp-1186512 | mp-1186512 | Pm3Hg | # generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16913424
_cell_length_b 6.16913424
_cell_length_c 6.16913424
_cell_angle_alpha 134.32184283
_cell_angle_beta 134.32184283
_cell_angle_gamma 66.58574857
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78902800
_cell_length_b 4.78902800
_cell_length_c 10.31325800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.114452740090577,
1.0858934910320497,
1.2257334235101858
],
[
0.5162349066148002,
3.257680473096149,
1.2257334233692538
],
[
1.8153438233526882,
2.1717869820640994,
-1.8588336965602807
],
[
0,
0,
0
]
] | [
[
4.413561656828465,
0,
-1.858833696419349
],
[
-0.7828740101230884,
4.343573964128199,
-1.8588336967012122
],
[
0,
0,
6.169134240000001
]
] | [
61,
61,
61,
80
] | [
1,
1,
1
] | -0.151689 | 0 | 0.004536 | 139 | 139 | [
"Hg",
"Pm"
] |
mp-29049 | mp-29049 | SrCuO3 | # generated using pymatgen
data_SrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85589300
_cell_length_b 5.40955900
_cell_length_c 8.55260600
_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_SrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85589300
_cell_length_b 5.40955900
_cell_length_c 8.55260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9279464999999998,
2.7047795,
5.960131516674001
],
[
1.9279464999999998,
2.7047795,
2.5924744833260003
],
[
1.9279465,
0,
1.1805267550761713e-16
],
[
-1.6561997785371892e-16,
2.7047795,
1.6561997785371892e-16
],
[
0,
0,
5.694521784738001... | [
[
3.855893,
0,
2.3610535101523426e-16
],
[
-3.3123995570743783e-16,
5.409559,
3.3123995570743783e-16
],
[
0,
0,
8.552606
]
] | [
38,
38,
38,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.706298 | 0 | 0.042853 | 47 | 47 | [
"Cu",
"O",
"Sr"
] |
mp-21111 | mp-21111 | NdSnPt | # generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64912922
_cell_length_b 7.64912922
_cell_length_c 4.15159800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999328
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64912922
_cell_length_b 7.64912922
_cell_length_c 4.15159800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.151598000000001,
2.716112161479847,
-1.5681482999544623
],
[
1.4962921335660912e-15,
3.90822850843832,
2.256416170226834
],
[
4.151598,
2.356254781088794e-16,
3.1362959627844
],
[
2.075799,
1.2528591635948634e-17,
5.71250738582196
],
[
2.075799... | [
[
4.151598,
0,
2.5421206010232765e-16
],
[
2.5361743339877475e-15,
6.624340669918167,
-3.824565386943228
],
[
0,
0,
7.64912922
]
] | [
60,
60,
60,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.045324 | 0 | 0 | 189 | 189 | [
"Nd",
"Pt",
"Sn"
] |
mp-1201 | mp-1201 | Sb2Te3 | # generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74489572
_cell_length_b 10.74489572
_cell_length_c 10.74489621
_cell_angle_alpha 23.26376926
_cell_angle_beta 23.26376926
_cell_angle_gamma 23.26376624
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33283633
_cell_length_b 4.33283633
_cell_length_c 31.34891821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7860919083325153,
2.2476638377503404,
3.0973613288941646
],
[
2.4897741241309848,
1.4780875368238036,
9.394735004802213
],
[
4.924201385721673,
2.9233176722752385,
8.313442960741517
],
[
1.3516646467418265,
0.8024337022989065,
4.178653372954857
],
... | [
[
4.243853954739439,
0,
0.8736000618481893
],
[
2.032012077724061,
3.725751374574144,
0.8736000618481893
],
[
0,
0,
10.74489621
]
] | [
51,
51,
52,
52,
52
] | [
1,
1,
1
] | -0.383203 | 0.1611 | 0 | 166 | 166 | [
"Sb",
"Te"
] |
mp-754036 | mp-754036 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10928522
_cell_length_b 5.50969104
_cell_length_c 9.10312116
_cell_angle_alpha 85.19557322
_cell_angle_beta 73.53788623
_cell_angle_gamma 117.58434168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10928522
_cell_length_b 5.50969104
_cell_length_c 9.08907220
_cell_angle_alpha 69.86806667
_cell_angle_beta 73.84029610
_cell_angle_gamma 62.41565832
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.557264679312846,
2.0865165879065404,
4.459525539200778
],
[
5.098944448133028,
2.080124698566514,
8.852118879185138
],
[
5.114573364141443,
0.24767290952566198,
2.9593221396048417
],
[
5.107283346649855,
2.5801864563661603,
5.9253513509251725
],
[
... | [
[
5.109269962109209,
0,
0.012486536710389667
],
[
2.547671911550504,
4.655418310288561,
1.4809265827794678
],
[
0,
0,
8.859793821748038
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.439795 | 1.3624 | 0.010773 | 1 | 1 | [
"Cr",
"O",
"V"
] |
mp-1226572 | mp-1226572 | CeGaSi | # generated using pymatgen
data_CeGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10244000
_cell_length_b 4.26291500
_cell_length_c 7.77739613
_cell_angle_alpha 74.09411983
_cell_angle_beta 74.70783027
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10244000
_cell_length_b 4.26291500
_cell_length_c 14.38572600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.855098429465657,
0.9848117761311017,
2.6647005319565342
],
[
0.032932884239029514,
0.03699767666691068,
0.12043924815234477
],
[
1.0544289025261573,
3.407791746410728,
3.8564214470947262
],
[
1.5141671123448817,
1.7012555175793336,
5.537828615613471
... | [
[
3.957186851217464,
0,
-1.081982522110042
],
[
-0.3194352988336474,
4.0872378111920495,
-1.1682861215670068
],
[
0,
0,
7.777396404166325
]
] | [
58,
58,
31,
31,
14,
14
] | [
1,
1,
1
] | -0.622787 | 0 | 0 | 74 | 74 | [
"Ce",
"Ga",
"Si"
] |
mp-1225586 | mp-1225586 | ErGaAu | # generated using pymatgen
data_ErGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68628908
_cell_length_b 5.68628908
_cell_length_c 7.07106599
_cell_angle_alpha 52.38672411
_cell_angle_beta 52.38672411
_cell_angle_gamma 46.75528116
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43899800
_cell_length_b 4.51252200
_cell_length_c 7.07106599
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.67554610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6462244354196494,
1.149977857902611,
5.309090421595126
],
[
3.383652489688332,
4.044609990604979,
3.57461478156817
],
[
3.885058373160321,
1.0822508215337685,
2.3952776440479204
],
[
2.1448185519476604,
4.1123370269738215,
6.488427559115375
],
[
... | [
[
4.152775679095182,
0,
1.7655902557396996
],
[
1.8771012460127992,
5.19458784850759,
1.351529318099215
],
[
0,
0,
5.766585629324381
]
] | [
68,
68,
31,
31,
79,
79
] | [
1,
1,
1
] | -0.784584 | 0 | 0 | 12 | 12 | [
"Au",
"Er",
"Ga"
] |
mp-753926 | mp-753926 | LiVCoO4 | # generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87614366
_cell_length_b 5.91256133
_cell_length_c 5.91307460
_cell_angle_alpha 89.95556220
_cell_angle_beta 60.21410107
_cell_angle_gamma 60.21259970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87614366
_cell_length_b 5.95530428
_cell_length_c 8.35874402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6908769166482132,
2.424979456787322,
0.00229284943639686
],
[
4.240793429500782,
2.424979456787322,
1.4618105285761025
],
[
4.237513352243766,
4.249194502950153,
4.422286655659935
],
[
4.244071788678604,
0.6007692605834047,
4.41441791319181
],
[
... | [
[
5.099833025705136,
0,
2.919035358279411
],
[
3.3817538332964263,
4.849958913574644,
0.00458569887279372
],
[
0,
0,
5.9130746
]
] | [
3,
3,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.124402 | 1.5981 | 0.005349 | 74 | 74 | [
"Co",
"Li",
"O",
"V"
] |
mp-1224279 | mp-1224279 | HfTiCN | # generated using pymatgen
data_HfTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44617559
_cell_length_b 5.44617559
_cell_length_c 5.44617533
_cell_angle_alpha 33.68071565
_cell_angle_beta 33.68071565
_cell_angle_gamma 33.68071659
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15557992
_cell_length_b 3.15557992
_cell_length_c 15.39722037
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0012561193813017694,
0.0007695571303084892,
5.442025428417223
],
[
2.188867078382891,
1.3410017332280864,
3.6608859693930493
],
[
3.311741180698881,
2.028926611021544,
5.397368507588612
],
[
1.086169942632287,
0.665438203185108,
1.8577438232559513
]
... | [
[
3.020254993433115,
0,
0.9141902978364798
],
[
1.3717708153143304,
2.6907591968828286,
0.9141902978364799
],
[
0,
0,
5.44617533
]
] | [
72,
22,
6,
7
] | [
1,
1,
1
] | -1.408237 | 0 | 0.036497 | 160 | 160 | [
"C",
"Hf",
"N",
"Ti"
] |
mp-673798 | mp-673798 | K3ClO | # generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37415510
_cell_length_b 7.37415510
_cell_length_c 5.27561400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.05389697
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42372400
_cell_length_b 10.43353400
_cell_length_c 5.27561400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.275614,
2.1662160954468783,
2.168254769720953
],
[
5.275614,
5.915883814935683,
1.58328018471881
],
[
-9.66071526962064e-17,
1.5777145339124403,
5.917370556642762
],
[
2.6378070000000005,
0.16636823960326916,
3.8716690424585747
],
[
2.637807,
... | [
[
5.275614,
0,
3.2303818993184824e-16
],
[
-4.515365722040757e-16,
7.374151837386143,
0.006936716123993611
],
[
0,
0,
7.3741551
]
] | [
19,
19,
19,
19,
19,
19,
17,
17,
8,
8
] | [
1,
1,
1
] | -1.644532 | 1.0273 | 0.007476 | 38 | 38 | [
"Cl",
"K",
"O"
] |
mp-779095 | mp-779095 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85634100
_cell_length_b 5.87383068
_cell_length_c 7.72521082
_cell_angle_alpha 72.31035232
_cell_angle_beta 72.11538212
_cell_angle_gamma 70.60481131
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85634100
_cell_length_b 5.87383068
_cell_length_c 7.72521082
_cell_angle_alpha 72.31035232
_cell_angle_beta 72.11538212
_cell_angle_gamma 70.60481131
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.505048236099369,
1.6421633508766036,
2.4549608298126624
],
[
0,
0,
3.86260541
],
[
2.294303298194522,
1.7213603407260696,
6.3723389610161725
],
[
4.752724445515605,
3.677207474506778,
4.936188454224087
],
[
4.541979... | [
[
5.573344361539241,
0,
1.7984889590930875
],
[
1.473683382170886,
5.398567815232847,
1.7848276361471724
],
[
0,
0,
7.72521082
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.731711 | 0 | 0.042864 | 2 | 2 | [
"F",
"Mn",
"O"
] |
mp-1181502 | mp-1181502 | CsO2 | # generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14415627
_cell_length_b 4.14415627
_cell_length_c 4.06013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.13508378
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86384000
_cell_length_b 6.71112399
_cell_length_c 4.06013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
4.060136,
1.969148312006162,
1.4271264136530752
],
[
2.030068,
3.5390714952361946,
-0.7390528096180741
],
[
2.030068,
0.39922512877612926,
3.5933056369242244
]
] | [
[
4.060136,
0,
2.486116278251469e-16
],
[
-2.4115111773447597e-16,
3.938296624012324,
-1.2899034426938494
],
[
0,
0,
4.14415627
]
] | [
55,
8,
8
] | [
1,
1,
1
] | -0.940997 | 0 | 0.03885 | 65 | 65 | [
"Cs",
"O"
] |
mp-1221091 | mp-1221091 | Nb6InTe8 | # generated using pymatgen
data_Nb6InTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66438200
_cell_length_b 10.82107678
_cell_length_c 10.81750895
_cell_angle_alpha 119.98844918
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb6InTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81929286
_cell_length_b 10.81929286
_cell_length_c 3.66438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9160955000000001,
4.56718188410283,
1.5378475380220331
],
[
0.9160954999999998,
8.416111101355751,
0.6896690900810099
],
[
0.9160955000000001,
5.755980930218795,
-2.2198897175208945
],
[
2.7482864999999994,
4.7739348400039106,
3.8591415310749837
],
... | [
[
3.664382,
0,
2.243786843576588e-16
],
[
-5.737058631860095e-16,
9.369327770022277,
-5.406865729904848
],
[
0,
0,
10.82107678
]
] | [
41,
41,
41,
41,
41,
41,
49,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.607031 | 0 | 0.049086 | 174 | 174 | [
"In",
"Nb",
"Te"
] |
mp-1106293 | mp-1106293 | EuZrO3 | # generated using pymatgen
data_EuZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79457100
_cell_length_b 5.90763900
_cell_length_c 8.24415900
_cell_angle_alpha 90.00038857
_cell_angle_beta 89.99936791
_cell_angle_gamma 89.99937342
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79457100
_cell_length_b 5.90763900
_cell_length_c 8.24415900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07279180752644529,
3.2163667921717036,
2.0610434722924054
],
[
2.9700053596266205,
5.645050353621624,
6.1831302191409785
],
[
2.824624451728189,
0.2626418146402548,
2.061060886021157
],
[
5.721826413588069,
2.6912249462271824,
6.1831229009459765
],
... | [
[
5.794570999647383,
0,
0.00006392600666992307
],
[
0.00006460569697554832,
5.9076389995108824,
-0.00004006457902635632
],
[
0,
0,
8.244159
]
] | [
63,
63,
63,
63,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.639405 | 0.3448 | 0 | 62 | 62 | [
"Eu",
"O",
"Zr"
] |
mp-28572 | mp-28572 | LaBr2 | # generated using pymatgen
data_LaBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14871338
_cell_length_b 4.14871338
_cell_length_c 15.29343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14871338
_cell_length_b 4.14871338
_cell_length_c 15.29343100
_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,
3.8233577499999982
],
[
0,
0,
11.47007325
],
[
2.074357000403508,
1.1976303336296121,
13.38297559948
],
[
9.649450498048034e-16,
2.3952606672592247,
5.73626009948
],
[
2.074357000403508,
1.1976303336296121,
9.55717090052
],
[
... | [
[
4.148714000807014,
0,
1.1752350273394456e-15
],
[
-2.0743570004035052,
3.5928910008888373,
2.540354280698398e-16
],
[
0,
0,
15.293431
]
] | [
57,
57,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.17267 | 0.5893 | 0.002927 | 194 | 194 | [
"Br",
"La"
] |
mp-1943 | mp-1943 | GaSe | # generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81760086
_cell_length_b 3.81760086
_cell_length_c 17.75045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81760086
_cell_length_b 3.81760086
_cell_length_c 17.75045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9088009986632026,
1.102046332650468,
14.548042162085
],
[
1.2650028433156397e-15,
2.204092665300936,
5.672814662084999
],
[
1.2650028433156397e-15,
2.204092665300936,
3.202412837915001
],
[
1.9088009986632026,
1.102046332650468,
12.077640337914998
],... | [
[
3.817601997326405,
0,
1.0814386305795681e-15
],
[
-1.9088009986632013,
3.306138997951403,
2.3376063368105914e-16
],
[
0,
0,
17.750455
]
] | [
31,
31,
31,
31,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.827015 | 1.2477 | 0.000161 | 194 | 194 | [
"Ga",
"Se"
] |
mp-30152 | mp-30152 | CeSbTe | # generated using pymatgen
data_CeSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37962400
_cell_length_b 4.37962400
_cell_length_c 9.29316100
_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_CeSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37962400
_cell_length_b 4.37962400
_cell_length_c 9.29316100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.189812,
0,
6.758553562021
],
[
-1.3408731282672318e-16,
2.189812,
2.534607437979
],
[
0,
0,
0
],
[
2.189812,
2.189812,
2.6817462565344636e-16
],
[
2.189812,
0,
3.42248533308
],
[
-1.3408731282672318e-16,
2.189812,
5.8706... | [
[
4.379624,
0,
2.6817462565344636e-16
],
[
-2.6817462565344636e-16,
4.379624,
2.6817462565344636e-16
],
[
0,
0,
9.293161
]
] | [
58,
58,
51,
51,
52,
52
] | [
1,
1,
1
] | -1.339293 | 0 | 0 | 129 | 129 | [
"Ce",
"Sb",
"Te"
] |
mp-1102997 | mp-1102997 | VBiO4 | # generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46780191
_cell_length_b 6.46780191
_cell_length_c 6.14887432
_cell_angle_alpha 77.66423453
_cell_angle_beta 77.66423453
_cell_angle_gamma 121.66943530
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30391601
_cell_length_b 11.29559601
_cell_length_c 6.14887432
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.00111875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3616939430138997,
2.0190894547372453,
2.863848245946019
],
[
5.802261795739806,
3.0453722279672064,
7.989692037642366
],
[
1.7295484309349671,
0.5348932495421964,
5.754459064921357
],
[
6.43440730781874,
4.529568433162256,
5.099081218667029
],
[
... | [
[
6.006911600915737,
0,
1.3136469928939818
],
[
2.1570441378379686,
5.064461682704452,
3.072091380694403
],
[
0,
0,
6.46780191
]
] | [
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.077285 | 3.3297 | 0.073761 | 15 | 15 | [
"Bi",
"O",
"V"
] |
mp-754916 | mp-754916 | Li4VCr(TeO6)2 | # generated using pymatgen
data_Li4VCr(TeO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11170800
_cell_length_b 5.35738868
_cell_length_c 7.42393986
_cell_angle_alpha 86.41378559
_cell_angle_beta 89.97121296
_cell_angle_gamma 89.82259568
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4VCr(TeO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11170800
_cell_length_b 5.35738868
_cell_length_c 7.42393986
_cell_angle_alpha 86.41378559
_cell_angle_beta 89.97121296
_cell_angle_gamma 89.82259568
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.108397986045927,
2.288103261707051,
5.506139975599321
],
[
2.569287094184896,
4.972024813327826,
1.8340399678707653
],
[
0.019980409791631137,
2.303357889430667,
1.701938056905161
],
[
2.575812697352269,
5.137815294164197,
5.779040107982348
],
[
... | [
[
5.111707354814215,
0,
0.002568268338851905
],
[
0.016419634623050062,
5.346872668635163,
0.3351067435807231
],
[
0,
0,
7.42393986
]
] | [
3,
3,
3,
3,
23,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.017525 | 0.7673 | 0.067962 | 1 | 1 | [
"Cr",
"Li",
"O",
"Te",
"V"
] |
mp-1187300 | mp-1187300 | Tb3Pm | # generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21772210
_cell_length_b 6.21772210
_cell_length_c 6.21772210
_cell_angle_alpha 131.85184844
_cell_angle_beta 131.85184844
_cell_angle_gamma 70.46311704
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07263400
_cell_length_b 5.07263400
_cell_length_c 10.15761000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.242437419266597,
1.134551018573245,
1.0396454026098931
],
[
0.4644914499043391,
3.4036530557197358,
1.0396454024017725
],
[
1.853464434585468,
2.26910203714649,
-2.0692156474941665
],
[
0,
0,
0
]
] | [
[
4.631410403947726,
0,
-2.0692156472860463
],
[
-0.9244815347767896,
4.53820407429298,
-2.0692156477022867
],
[
0,
0,
6.217722099999999
]
] | [
65,
65,
65,
61
] | [
1,
1,
1
] | 0.018666 | 0 | 0.018666 | 139 | 139 | [
"Pm",
"Tb"
] |
mp-30312 | mp-30312 | Ca2SiIr2 | # generated using pymatgen
data_Ca2SiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69177646
_cell_length_b 5.69177646
_cell_length_c 7.33574815
_cell_angle_alpha 81.09753681
_cell_angle_beta 81.09753681
_cell_angle_gamma 61.95188949
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2SiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76007000
_cell_length_b 5.85886600
_cell_length_c 7.33574815
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.39855486
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5943219396571102,
0.08301224259626766,
6.564785165985316
],
[
7.3914444921943145,
3.621072138274826,
6.200474422575393
],
[
6.599896223131443,
4.918026530598956,
2.5326003475753933
],
[
0.8027736705942395,
1.3799666349203974,
2.8969110909853155
],
... | [
[
5.623208845529112,
0,
0.8808186817803548
],
[
2.5710093172594424,
5.001038773195223,
0.8808186817803548
],
[
0,
0,
7.33574815
]
] | [
20,
20,
20,
20,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.739429 | 0 | 0 | 15 | 15 | [
"Ca",
"Si",
"Ir"
] |
mp-1080427 | mp-1080427 | TmSnIr | # generated using pymatgen
data_TmSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54227496
_cell_length_b 7.54227496
_cell_length_c 3.81337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000846
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54227496
_cell_length_b 7.54227496
_cell_length_c 3.81337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9066890000000025,
6.531801160860433,
-0.7383651273069256
],
[
1.9066890000000012,
2.626456842185463,
-1.5163853063113188
],
[
1.9066890000000016,
3.90534431867497,
2.254752362522634
],
[
3.813378,
1.4638307650571502e-16,
5.549228801820001
],
[
... | [
[
3.813378,
0,
2.335020580819468e-16
],
[
2.5007449472084966e-15,
6.531801160860433,
-3.771136515547806
],
[
0,
0,
7.54227496
]
] | [
69,
69,
69,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | -0.857595 | 0 | 0 | 189 | 189 | [
"Ir",
"Sn",
"Tm"
] |
mp-1218832 | mp-1218832 | Sr2EuFeO5 | # generated using pymatgen
data_Sr2EuFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83904477
_cell_length_b 6.83904477
_cell_length_c 7.50638614
_cell_angle_alpha 63.00849854
_cell_angle_beta 63.00849854
_cell_angle_gamma 90.21256029
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2EuFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65391251
_cell_length_b 9.68979394
_cell_length_c 11.49718800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3634906459856024,
4.408295752591157,
-0.90274347338273
],
[
1.1211635486618674,
1.4694319175303858,
2.2012145254676403
],
[
0.6612464303337798,
4.860204844508451,
-3.5812536203335923
],
[
3.8234077643136897,
1.0175228256130908,
4.879724672418503
],
... | [
[
6.094093706814586,
0,
-3.1039579988503716
],
[
-1.6094395121671168,
5.877727670121543,
-3.1039579988503716
],
[
0,
0,
7.506387049785652
]
] | [
38,
38,
38,
38,
63,
63,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.69937 | 0 | 0.060489 | 69 | 69 | [
"Eu",
"Fe",
"O",
"Sr"
] |
mvc-9645 | mvc-9645 | BiO2 | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58486911
_cell_length_b 5.58486911
_cell_length_c 5.58486942
_cell_angle_alpha 88.87054301
_cell_angle_beta 88.87054301
_cell_angle_gamma 88.87054752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81996795
_cell_length_b 7.81996795
_cell_length_c 9.86210838
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0.824667700670514,
0.8088777177723631,
0.8410866349099708
],
[
3.553510065754507,
0.7342029781239213,
3.624259372727601
],
[
3.607731229259703,
3.538653691283112,
0.8740402254252946
],
[
0.8027564099233601,
3.538653691283112,
3.6242593727276007
],
[
... | [
[
5.583784026723461,
0,
0.11008596068573559
],
[
0.10793653640081807,
5.582740703382333,
0.11008596068573559
],
[
0,
0,
5.58486942
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.388181 | 0 | 0.071583 | 160 | 160 | [
"Bi",
"O"
] |
mp-1444 | mp-1444 | CaCd2 | # generated using pymatgen
data_CaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21842557
_cell_length_b 6.21842557
_cell_length_c 6.21842557
_cell_angle_alpha 132.27865315
_cell_angle_beta 107.71439827
_cell_angle_gamma 91.31738312
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03088000
_cell_length_b 7.33525200
_cell_length_c 8.69250199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.80362725863879,
4.062689536092197,
3.837548172398578
],
[
2.7108865886305034,
1.5432780206233305,
6.308034223684792
],
[
1.3452041880153751,
1.7062939512050619,
3.1771658514963135
],
[
5.169309659253918,
3.8996736055104653,
6.968416544587057
],
[
... | [
[
4.600899840474412,
0,
2.03506122697565
],
[
1.9136140067948808,
5.605967556715528,
1.8920955989804544
],
[
0,
0,
6.218425570127265
]
] | [
20,
20,
48,
48,
48,
48
] | [
1,
1,
1
] | -0.328612 | 0 | 0 | 74 | 74 | [
"Ca",
"Cd"
] |
mp-1114692 | mp-1114692 | Rb3RuF6 | # generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59584256
_cell_length_b 6.59584256
_cell_length_c 6.59584256
_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_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32793000
_cell_length_b 9.32793000
_cell_length_c 9.32793000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9040557387741963,
1.3463707246443966,
3.2979212799999997
],
[
5.7121672163225865,
4.039112173933185,
9.89376384
],
[
3.8081114775483904,
2.692741449288791,
6.5958425599999995
],
[
0,
0,
0
],
[
2.7311889760321377,
4.215739856557835,
4.73... | [
[
5.712167216322587,
0,
3.2979212799999997
],
[
1.9040557387741952,
5.385482898577579,
3.2979212800000006
],
[
0,
0,
6.59584256
]
] | [
37,
37,
37,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.579897 | 0 | 0 | 225 | 225 | [
"F",
"Rb",
"Ru"
] |
mp-1212167 | mp-1212167 | In5CuSe8 | # generated using pymatgen
data_In5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88274000
_cell_length_b 5.88274000
_cell_length_c 11.76905000
_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_In5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88274000
_cell_length_b 5.88274000
_cell_length_c 11.76905000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.8010696778040252e-16,
2.94137,
3.0490195525500003
],
[
2.94137,
0,
8.72003044745
],
[
-1.8010696778040252e-16,
2.94137,
8.72003044745
],
[
2.94137,
0,
3.0490195525500003
],
[
0,
0,
0
],
[
2.94137,
2.94137,
5.884525
],... | [
[
5.88274,
0,
3.6021393556080503e-16
],
[
-3.6021393556080503e-16,
5.88274,
3.6021393556080503e-16
],
[
0,
0,
11.76905
]
] | [
49,
49,
49,
49,
49,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.763518 | 0.4937 | 0.000255 | 111 | 111 | [
"Cu",
"In",
"Se"
] |
mp-1189874 | mp-1189874 | Sm5Sn3 | # generated using pymatgen
data_Sm5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18262566
_cell_length_b 9.18262566
_cell_length_c 6.74613100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18262566
_cell_length_b 9.18262566
_cell_length_c 6.74613100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.746131000000001,
2.6507957632424373,
4.591312717575774
],
[
2.0297507372796327e-15,
5.301591526484873,
-2.2484844980690674e-7
],
[
3.3730655000000023,
5.301591526484873,
-2.2484844936281753e-7
],
[
3.373065500000001,
2.6507957632424373,
4.5913127175757... | [
[
6.746131,
0,
4.1308138678893665e-16
],
[
3.0446261059194488e-15,
7.952387289727308,
-4.5913131672726735
],
[
0,
0,
9.18262566
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.708005 | 0 | 0 | 193 | 193 | [
"Sm",
"Sn"
] |
mp-1212785 | mp-1212785 | Gd2NiRuO6 | # generated using pymatgen
data_Gd2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36553468
_cell_length_b 5.73874500
_cell_length_c 7.71885378
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.63254851
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36553468
_cell_length_b 5.73874500
_cell_length_c 9.37221699
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.55602482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.11827004870812076,
2.459987647935,
1.9532194114997579
],
[
5.247154290452651,
3.278757352065,
5.800044585353568
],
[
2.5644421208722648,
5.329360147935,
1.9234125869269056
],
[
2.800982218288507,
0.40938485206499997,
5.829851409926421
],
[
0,
... | [
[
5.365424339160772,
0,
0.03441021685332639
],
[
-3.5139678476864385e-16,
5.738745,
3.5139678476864385e-16
],
[
0,
0,
7.71885378
]
] | [
64,
64,
64,
64,
28,
28,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.601558 | 0 | 0.027065 | 14 | 14 | [
"Gd",
"Ni",
"O",
"Ru"
] |
mp-612 | mp-612 | PS | # generated using pymatgen
data_PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26882289
_cell_length_b 7.26882289
_cell_length_c 9.62003451
_cell_angle_alpha 80.47967954
_cell_angle_beta 80.47967954
_cell_angle_gamma 83.98574798
_symmetry_Int_Tables_number 1
_chemical_formula_structural PS
_... | # generated using pymatgen
data_PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80478599
_cell_length_b 9.72623999
_cell_length_c 9.62003451
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.85821767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PS... | [
[
5.884036474568254,
1.4869178949136046,
6.803532686046663
],
[
5.788765477810588,
1.398951078208396,
10.031007754569549
],
[
1.8552808899863338,
5.659046094136678,
5.22099049956955
],
[
1.9505518867440002,
5.747012910841887,
1.9935154310466632
],
[
... | [
[
7.1687094206974455,
0,
1.2022443378081058
],
[
0.5706079438571423,
7.145963989050283,
1.2022443378081058
],
[
0,
0,
9.62003451
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.388875 | 2.5182 | 0.020054 | 15 | 15 | [
"P",
"S"
] |
mp-19771 | mp-19771 | Dy(CoGe)2 | # generated using pymatgen
data_Dy(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78886923
_cell_length_b 5.78886923
_cell_length_c 5.78886923
_cell_angle_alpha 139.96083425
_cell_angle_beta 139.96083425
_cell_angle_gamma 57.91277101
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96353800
_cell_length_b 3.96353800
_cell_length_c 10.13038799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5602183208395896,
2.7683109620108306,
1.5375518768335625
],
[
2.6694353494701804,
0.9227703206702769,
1.5375518769504668
],
[
2.0279673623145804,
2.3177074501024033,
-0.2229944500493488
],
[
1.2016863079951887,
1.37337383257870... | [
[
3.724043863785475,
0,
-1.356882737991081
],
[
-0.4943901934757059,
3.6910812826811075,
-1.3568827382248898
],
[
0,
0,
5.78886923
]
] | [
66,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.612291 | 0 | 0 | 139 | 139 | [
"Co",
"Dy",
"Ge"
] |
mp-754283 | mp-754283 | HoHO2 | # generated using pymatgen
data_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52717900
_cell_length_b 4.96319200
_cell_length_c 11.08569100
_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_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52717900
_cell_length_b 4.96319200
_cell_length_c 11.08569100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.88179475,
0.338008264776,
9.476835750861001
],
[
0.8817947499999998,
2.143587735224,
3.9339902508610005
],
[
2.6453842499999998,
2.8196042647760002,
7.151700749139001
],
[
2.6453842499999993,
4.625183735224,
1.6088552491390007
],
[
0.88179475,
... | [
[
3.527179,
0,
2.159774236184881e-16
],
[
-3.039078598176875e-16,
4.963192,
3.039078598176875e-16
],
[
0,
0,
11.085691
]
] | [
67,
67,
67,
67,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.998268 | 4.5278 | 0.017379 | 62 | 62 | [
"H",
"Ho",
"O"
] |
mp-1017507 | mp-1017507 | TmAu | # generated using pymatgen
data_TmAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77018632
_cell_length_b 5.77018632
_cell_length_c 4.63862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.15055646
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64743200
_cell_length_b 10.94881000
_cell_length_c 4.63862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.9761129304156273,
3.4789702499999997,
3.163467552446311
],
[
0.4843507150673102,
1.15965675,
1.4539171538355997
],
[
2.038299598780587,
3.4789702499999997,
0.34835270375570304
],
[
1.4221640467023502,
1.15965675,
4.269032002526208
]
] | [
[
3.4604636454829367,
0,
-1.1528016137180892
],
[
7.459481142101586e-16,
4.638627,
2.8403398539942446e-16
],
[
0,
0,
5.77018632
]
] | [
69,
69,
79,
79
] | [
1,
1,
1
] | -0.905038 | 0 | 0 | 63 | 63 | [
"Tm",
"Au"
] |
mp-1189015 | mp-1189015 | Er5Si3C | # generated using pymatgen
data_Er5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39292000
_cell_length_b 8.39292006
_cell_length_c 6.28473400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39292003
_cell_length_b 8.39292003
_cell_length_c 6.28473400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.284734000000001,
2.4228273162587204,
4.19646001027415
],
[
6.284734000000002,
4.845654632517441,
-3.945170280078421e-8
],
[
3.142367000000002,
4.845654632517441,
-3.945170324487342e-8
],
[
3.142367000000001,
2.4228273162587204,
4.19646001027415
],
... | [
[
6.284734,
0,
3.848289688296271e-16
],
[
2.7827882477799962e-15,
7.26848194877616,
-4.196460089177554
],
[
0,
0,
8.39292006
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.603204 | 0 | 0.06282 | 193 | 193 | [
"C",
"Er",
"Si"
] |
mp-1516963 | mp-1516963 | BaNaYWO6 | # generated using pymatgen
data_BaNaYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94928892
_cell_length_b 5.94928892
_cell_length_c 5.94928892
_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_BaNaYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41356508
_cell_length_b 8.41356508
_cell_length_c 8.41356508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.152235339173287,
3.643180546598403,
8.92393338
],
[
1.7174117797244284,
1.2143935155327996,
2.974644459999999
],
[
3.4348235594488576,
2.4287870310656015,
5.949288919999999
],
[
0,
0,
0
],
[
2.5158495684478415,
3.72841251260737,
4.35757... | [
[
5.152235339173288,
0,
2.97464446
],
[
1.717411779724428,
4.857574062131205,
2.9746444600000004
],
[
0,
0,
5.94928892
]
] | [
56,
11,
39,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.919251 | 2.8552 | 0.007827 | 216 | 216 | [
"Ba",
"Na",
"O",
"W",
"Y"
] |
mp-580234 | mp-580234 | Fe3RhN | # generated using pymatgen
data_Fe3RhN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85191900
_cell_length_b 3.85191900
_cell_length_c 3.85191900
_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_Fe3RhN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85191900
_cell_length_b 3.85191900
_cell_length_c 3.85191900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1793100684812185e-16,
1.9259595,
1.9259595000000003
],
[
1.9259594999999998,
1.9259595,
2.358620136962437e-16
],
[
1.9259595,
0,
1.9259595000000003
],
[
0,
0,
0
],
[
1.9259594999999998,
1.9259595,
1.9259595000000003
]
] | [
[
3.851919,
0,
2.358620136962437e-16
],
[
-2.358620136962437e-16,
3.851919,
2.358620136962437e-16
],
[
0,
0,
3.851919
]
] | [
26,
26,
26,
45,
7
] | [
1,
1,
1
] | -0.14647 | 0 | 0 | 221 | 221 | [
"Fe",
"Rh",
"N"
] |
mp-754782 | mp-754782 | Na2CdO3 | # generated using pymatgen
data_Na2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81053649
_cell_length_b 5.81053649
_cell_length_c 5.80900254
_cell_angle_alpha 80.26601352
_cell_angle_beta 80.26601352
_cell_angle_gamma 119.88342299
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82077200
_cell_length_b 10.05822800
_cell_length_c 5.80900254
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72788852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.978680370637968,
2.405773065632364,
0.47560482552921457
],
[
5.4837607624589175,
0.7784504254850577,
3.419929755052081
],
[
-1.2517723953881643,
4.03309570577967,
-1.4865685441951868
],
[
2.8626861871025913,
0,
-0.4910757798992331
],
[
2.364105... | [
[
5.7253723742051825,
0,
-0.9821515597984662
],
[
-1.4933840071344295,
4.811546131264728,
-2.8950237193446364
],
[
0,
0,
5.810536489999999
]
] | [
11,
11,
11,
11,
48,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.262663 | 0 | 0.064037 | 12 | 12 | [
"Cd",
"Na",
"O"
] |
mp-1112108 | mp-1112108 | Cs2TlSbBr6 | # generated using pymatgen
data_Cs2TlSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46370330
_cell_length_b 8.46370330
_cell_length_c 8.46370330
_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_Cs2TlSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96948399
_cell_length_b 11.96948399
_cell_length_c 11.96948399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.443260689298063,
1.7276462016091787,
4.23185165
],
[
7.329782067894189,
5.182938604827534,
12.69555495
],
[
4.886521378596125,
3.455292403218356,
8.463703299999999
],
[
0,
0,
0
],
[
3.594153750470538,
5.282976230485512,
6.2252569060292
... | [
[
7.329782067894187,
0,
4.231851649999999
],
[
2.4432606892980644,
6.910584806436712,
4.231851649999999
],
[
0,
0,
8.4637033
]
] | [
55,
55,
81,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.503813 | 1.2247 | 0.013513 | 225 | 225 | [
"Br",
"Cs",
"Sb",
"Tl"
] |
mp-1103139 | mp-1103139 | Ca2Hg | # generated using pymatgen
data_Ca2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13032700
_cell_length_b 7.44145700
_cell_length_c 9.91867700
_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_Ca2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13032700
_cell_length_b 7.44145700
_cell_length_c 9.91867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.28258175,
0.21900207951,
8.047548339981
],
[
1.2825817499999999,
3.9397305795099995,
6.830467160019001
],
[
3.8477452499999996,
7.22245492049,
1.871128660019001
],
[
3.84774525,
3.50172642049,
3.0882098399810007
],
[
1.28258175,
1.184449269... | [
[
5.130327,
0,
3.141419269564622e-16
],
[
-4.556578248021333e-16,
7.441457,
4.556578248021333e-16
],
[
0,
0,
9.918677
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.401375 | 0 | 0 | 62 | 62 | [
"Ca",
"Hg"
] |
mp-1104796 | mp-1104796 | Tb(MnAl2)4 | # generated using pymatgen
data_Tb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15093500
_cell_length_b 6.72711237
_cell_length_c 6.72711237
_cell_angle_alpha 81.57160877
_cell_angle_beta 67.48974315
_cell_angle_gamma 67.48974315
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78874400
_cell_length_b 8.78874400
_cell_length_c 5.15093500
_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
],
[
2.3792451006868007,
0,
4.349571383222789
],
[
0,
0,
3.363556376027612
],
[
3.568867420442815,
3.1072902409164733,
1.4790224155526182
],
[
1.1896223197560138,
3.1072902409164733,
7.220120160412665
],
[
3.18025096735059... | [
[
4.7584902013736015,
0,
1.9720300143903537
],
[
2.3792446395120277,
6.214580481832947,
0.9860148167148822
],
[
0,
0,
6.727112752055224
]
] | [
65,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.341713 | 0 | 0 | 139 | 139 | [
"Al",
"Mn",
"Tb"
] |
mp-1215660 | mp-1215660 | ZnHg4Te5 | # generated using pymatgen
data_ZnHg4Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.17080112
_cell_length_b 19.17080112
_cell_length_c 19.17080072
_cell_angle_alpha 13.95455313
_cell_angle_beta 13.95455313
_cell_angle_gamma 13.95455122
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnHg4Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65757229
_cell_length_b 4.65757229
_cell_length_c 56.94381048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.1381995214413045,
2.41304659549891,
4.527813289722511
],
[
6.89028550171844,
4.017829465638299,
1.2109471327933408
],
[
2.7585512809355723,
1.6085528845289525,
15.801105716694636
],
[
5.5224638624171485,
3.2202320243201146,
12.387602801292896
],
[
... | [
[
4.623080547926141,
0,
0.5657814555654643
],
[
2.2769201547817115,
4.023494545959009,
0.5657814555654643
],
[
0,
0,
19.17080072
]
] | [
30,
80,
80,
80,
80,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.406715 | 0 | 0.033686 | 160 | 160 | [
"Hg",
"Te",
"Zn"
] |
mp-2137 | mp-2137 | Mg2Ni | # generated using pymatgen
data_Mg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19468013
_cell_length_b 5.19468013
_cell_length_c 13.14076100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000171
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19468013
_cell_length_b 5.19468013
_cell_length_c 13.14076100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2986699989337418,
2.2493624979366125,
11.620466937627
],
[
0,
4.498724995873226,
7.240204510453
],
[
-1.298669998933742,
2.249362497936613,
2.8599552240399992
],
[
1.2986699989337418,
2.2493624979366125,
1.5202940623730015
],
[
0,
4.4987249... | [
[
5.194679995734968,
0,
1.471533078833515e-15
],
[
-2.597339997867484,
4.498724995873226,
3.1808241968994285e-16
],
[
0,
0,
13.140761
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.17316 | 0 | 0 | 180 | 180 | [
"Mg",
"Ni"
] |
mp-1174816 | mp-1174816 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94497700
_cell_length_b 7.77563025
_cell_length_c 8.17089181
_cell_angle_alpha 104.79719822
_cell_angle_beta 90.80595768
_cell_angle_gamma 97.47674218
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94497700
_cell_length_b 7.77563025
_cell_length_c 8.17089181
_cell_angle_alpha 104.79719822
_cell_angle_beta 90.80595768
_cell_angle_gamma 97.47674218
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6713788126087337,
4.335260407280348,
6.127253221609091
],
[
2.931672409997053,
0.014258128896315203,
4.188315663910473
],
[
0.17956272744524662,
2.975310394002251,
-0.09803228088963405
],
[
0.40366638113488146,
6.080232019245784,
4.095575803205504
],... | [
[
2.9446856440028837,
0,
-0.04142449193802527
],
[
-1.0398306215811741,
7.445498118180263,
-1.9858841444835955
],
[
0,
0,
8.17089181
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.027563 | 0.0109 | 0.062977 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-756491 | mp-756491 | Li4MnCu3O8 | # generated using pymatgen
data_Li4MnCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19519309
_cell_length_b 10.19984168
_cell_length_c 14.40890928
_cell_angle_alpha 19.50716090
_cell_angle_beta 19.51106853
_cell_angle_gamma 33.66641161
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4MnCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89437128
_cell_length_b 5.89437128
_cell_length_c 14.40890928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6991251603143778,
2.4017978643188913,
2.9584930699023064
],
[
2.553334303979831,
0.00000480358612320358,
-1.4586106687414206
],
[
5.1066652097059295,
0.000004803586122136969,
0.024991668008159326
],
[
4.252461172712499,
2.40179786431889,
-1.44232770228... | [
[
5.106672024796243,
0,
-2.9172272370927264
],
[
-1.7084182873309062,
4.803586121465534,
-2.934621137283077
],
[
0,
0,
5.884426076137418
]
] | [
3,
3,
3,
3,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.58082 | 0 | 0.079863 | 166 | 166 | [
"Cu",
"Li",
"Mn",
"O"
] |
mp-1217107 | mp-1217107 | Ti4CN3 | # generated using pymatgen
data_Ti4CN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04474829
_cell_length_b 10.04474829
_cell_length_c 10.04474850
_cell_angle_alpha 17.29737345
_cell_angle_beta 17.29737345
_cell_angle_gamma 17.29737538
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4CN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02096770
_cell_length_b 3.02096770
_cell_length_c 29.67648879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7812442541927216,
1.6305208936659616,
1.8044756790128327
],
[
1.6641304753964277,
0.9756063336866938,
9.148832159917355
],
[
3.889040527555797,
2.2799730109766987,
4.566124736301911
],
[
0.5563342020333525,
0.32615421637595754,
6.387183102628273
],
... | [
[
2.9866161152709783,
0,
0.45427966946509285
],
[
1.4587586143181708,
2.6061272273526557,
0.45427966946509285
],
[
0,
0,
10.0447485
]
] | [
22,
22,
22,
22,
6,
7,
7,
7
] | [
1,
1,
1
] | -1.646386 | 0 | 0 | 166 | 166 | [
"C",
"N",
"Ti"
] |
mp-974770 | mp-974770 | NdZn2Cd | # generated using pymatgen
data_NdZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92224667
_cell_length_b 4.92224667
_cell_length_c 4.92224667
_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_NdZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96110800
_cell_length_b 6.96110800
_cell_length_c 6.96110800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.2627906599133585,
3.014248182403414,
7.383370005000001
],
[
1.4209302199711196,
1.0047493941344712,
2.461123335
],
[
2.841860439942239,
2.0094987882689432,
4.922246670000001
]
] | [
[
4.2627906599133585,
0,
2.4611233350000004
],
[
1.4209302199711196,
4.018997576537885,
2.4611233350000004
],
[
0,
0,
4.92224667
]
] | [
60,
30,
30,
48
] | [
1,
1,
1
] | -0.330782 | 0 | 0.002 | 225 | 225 | [
"Cd",
"Nd",
"Zn"
] |
mp-22344 | mp-22344 | Sn7Ru3 | # generated using pymatgen
data_Sn7Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20843992
_cell_length_b 8.20843992
_cell_length_c 8.20843992
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sn7Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47829000
_cell_length_b 9.47829000
_cell_length_c 9.47829000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9021217657601164,
1.6755407823112347,
4.104219959545079
],
[
0.9673739219200386,
5.026622346933702,
-1.3680733201516397
],
[
4.836869609600194,
1.675540782311234,
1.3680733192417982
],
[
-0.9673739219200392,
5.026622346933702,
1.3680733201516402
],
... | [
[
7.738991375360311,
0,
-2.736146641213123
],
[
-3.869495687680156,
6.702163129244936,
-2.736146639393439
],
[
0,
0,
8.20843992
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.210228 | 0 | 0 | 229 | 229 | [
"Sn",
"Ru"
] |
mp-3412 | mp-3412 | Eu(CuSi)2 | # generated using pymatgen
data_Eu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75234975
_cell_length_b 5.75234975
_cell_length_c 5.75234975
_cell_angle_alpha 138.39800643
_cell_angle_beta 138.39800643
_cell_angle_gamma 60.29397693
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08558600
_cell_length_b 4.08558600
_cell_length_c 9.94857199
_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
],
[
0.5414446466745084,
2.8344795305260755,
1.4252883969541652
],
[
2.726671850469159,
0.9448265101753586,
1.4252883969842327
],
[
2.0258073730844455,
2.3426784354495984,
-0.4196536732089045
],
[
1.2423091240592223,
1.436627605251836... | [
[
3.819285452366484,
0,
-1.4508864780007331
],
[
-0.5511689552228167,
3.7793060407014343,
-1.4508864780608675
],
[
0,
0,
5.752349749999999
]
] | [
63,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.429214 | 0 | 0 | 139 | 139 | [
"Cu",
"Eu",
"Si"
] |
mp-866120 | mp-866120 | Tm2TlAg | # generated using pymatgen
data_Tm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20438652
_cell_length_b 5.20438652
_cell_length_c 5.20438652
_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_Tm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36011400
_cell_length_b 7.36011400
_cell_length_c 7.36011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.507130937433291,
3.1870228495547597,
7.80657978
],
[
1.5023769791444304,
1.0623409498515872,
2.602193260000001
],
[
0,
0,
0
],
[
3.0047539582888607,
2.1246818997031736,
5.204386519999999
]
] | [
[
4.507130937433289,
0,
2.6021932599999995
],
[
1.502376979144431,
4.249363799406345,
2.6021932599999995
],
[
0,
0,
5.20438652
]
] | [
69,
69,
81,
47
] | [
1,
1,
1
] | -0.33592 | 0 | 0 | 225 | 225 | [
"Tm",
"Tl",
"Ag"
] |
mp-1206926 | mp-1206926 | Rb(AsRh)2 | # generated using pymatgen
data_Rb(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64843108
_cell_length_b 7.64843108
_cell_length_c 7.64843108
_cell_angle_alpha 149.20711218
_cell_angle_beta 149.20711218
_cell_angle_gamma 44.10653646
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06126000
_cell_length_b 4.06126000
_cell_length_c 14.17766999
_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
],
[
1.2554234819436143,
1.3545272227907605,
4.558891368790792
],
[
2.3631581722528536,
2.549707028835641,
0.9330408691241997
],
[
2.862399928226986,
0.9760585629066004,
2.745966119105255
],
[
0.7561817259694815,
2.9281756887198007,
... | [
[
3.9155090293557375,
0,
-1.078249420746985
],
[
-0.29692737515927053,
3.904234251626401,
-1.0782494213380238
],
[
0,
0,
7.648431079999999
]
] | [
37,
33,
33,
45,
45
] | [
1,
1,
1
] | -0.606437 | 0 | 0 | 139 | 139 | [
"As",
"Rb",
"Rh"
] |
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