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-1245605 | mp-1245605 | SnCN2 | # generated using pymatgen
data_SnCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93940900
_cell_length_b 3.93954065
_cell_length_c 10.09327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99890293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93947482
_cell_length_b 3.93947482
_cell_length_c 10.09327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
5.0466355
],
[
-0.00008776521129264672,
2.2744442771495046,
7.56995325
],
[
1.9697261932229455,
1.137222138574752,
2.523317750000001
],
[
-0.00008776521129264672,
2.2744442771495046,
8.809941872163
],
[
1.969726... | [
[
3.9395401516571833,
0,
1.1159808984029896e-15
],
[
-1.9699017236455305,
3.411666415724256,
2.4122729235666917e-16
],
[
0,
0,
10.093271
]
] | [
50,
50,
6,
6,
7,
7,
7,
7
] | [
1,
1,
1
] | 0.045141 | 0.0668 | 0.045141 | 194 | 194 | [
"C",
"N",
"Sn"
] |
mp-1220690 | mp-1220690 | NaYZrS4 | # generated using pymatgen
data_NaYZrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86892400
_cell_length_b 6.59721700
_cell_length_c 7.04159024
_cell_angle_alpha 72.26329719
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaYZrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59721700
_cell_length_b 3.86892400
_cell_length_c 7.04159024
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.73670281
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9238063403501674e-16,
3.1418141813453424,
2.5158962762502686
],
[
1.9344619999999997,
3.1418141813453424,
-1.0048988437497308
],
[
0,
0,
0
],
[
1.934462,
1.4043783718046425,
1.1047523706024454
],
[
-2.9112230302109757e-16,
4.75438801169101... | [
[
3.868924,
0,
2.369032696372187e-16
],
[
-3.8476126807003354e-16,
6.283628362690685,
-2.009797687499462
],
[
0,
0,
7.04159024
]
] | [
11,
39,
40,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.952274 | 1.0798 | 0.038803 | 10 | 10 | [
"Na",
"S",
"Y",
"Zr"
] |
mp-1206838 | mp-1206838 | Tm2GaCo2 | # generated using pymatgen
data_Tm2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99734800
_cell_length_b 5.40815600
_cell_length_c 5.30752051
_cell_angle_alpha 120.62922976
_cell_angle_beta 112.12162644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99734800
_cell_length_b 5.40815600
_cell_length_c 8.21292600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0915686132901676,
1.3289264995773407,
2.6222193309529374
],
[
3.73156406144551,
3.1878978157319064,
6.742769026054626
],
[
0,
0,
0
],
[
2.168333271619431,
1.2775205220448063,
5.280856966047663
],
[
2.6547994031162463,
3.239303793264441,
... | [
[
3.703089455102555,
0,
1.5052971535920276
],
[
1.120043219633123,
4.516824315309248,
2.5521706934727906
],
[
0,
0,
5.307520509942745
]
] | [
69,
69,
31,
27,
27
] | [
1,
1,
1
] | -0.455465 | 0 | 0 | 71 | 71 | [
"Co",
"Ga",
"Tm"
] |
mp-1215860 | mp-1215860 | Yb(LuSe2)2 | # generated using pymatgen
data_Yb(LuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05771100
_cell_length_b 6.90512000
_cell_length_c 7.16314538
_cell_angle_alpha 72.06536683
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(LuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90512000
_cell_length_b 4.05771100
_cell_length_c 7.16314538
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.93463317
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.057711,
3.2847947387630905,
2.518419795165809
],
[
0,
0,
0
],
[
2.0288555,
3.2847947387630905,
-1.0631528948341913
],
[
2.0288555,
1.588493887718443,
1.1972670963405931
],
[
-2.9867520358174413e-16,
4.8777362385578185,
0.069825254922675... | [
[
4.057711,
0,
2.484631394007503e-16
],
[
-4.022713362682285e-16,
6.569589477526181,
-2.1263057896683835
],
[
0,
0,
7.16314538
]
] | [
70,
71,
71,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.181961 | 1.142 | 0.004465 | 10 | 10 | [
"Lu",
"Se",
"Yb"
] |
mp-1049 | mp-1049 | SrAs | # generated using pymatgen
data_SrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36331813
_cell_length_b 8.36331813
_cell_length_c 6.22438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000104
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36331813
_cell_length_b 8.36331813
_cell_length_c 6.22438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.112191,
2.565001045675479e-16,
5.41547429876451
],
[
3.112191000000002,
4.689938267122497,
-2.707737064253196
],
[
3.112191000000001,
2.5529076174853986,
1.4739219619566546
],
[
7.807347181136839e-32,
2.0244374259379062e-16,
2.61944978154291
],
[
... | [
[
6.224382,
0,
3.8113347464852007e-16
],
[
2.7729733044961667e-15,
7.242845884607897,
-4.181658933532033
],
[
0,
0,
8.36331813
]
] | [
38,
38,
38,
38,
38,
38,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.075699 | 0.0181 | 0 | 189 | 189 | [
"As",
"Sr"
] |
mp-976707 | mp-976707 | H4CN2O | # generated using pymatgen
data_H4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20575900
_cell_length_b 6.20575900
_cell_length_c 4.59601900
_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_H4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20575900
_cell_length_b 6.20575900
_cell_length_c 4.59601900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.443625169977,
1.6718749149129999,
4.774754414913
],
[
2.4436251699769995,
4.533884085087,
1.4310045850870003
],
[
0.9011414453299998,
2.2890128244269996,
5.391892324426999
],
[
0.9011414453299997,
3.916746175573,
0.8138666755730003
],
[
2.15239... | [
[
4.596019,
0,
2.8142499785852095e-16
],
[
-3.7999314478149397e-16,
6.205759,
3.7999314478149397e-16
],
[
0,
0,
6.205759
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.686722 | 5.0454 | 0.023399 | 113 | 113 | [
"C",
"H",
"N",
"O"
] |
mp-1206927 | mp-1206927 | Hf2Se | # generated using pymatgen
data_Hf2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44984936
_cell_length_b 3.44984936
_cell_length_c 12.27101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998772
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44984936
_cell_length_b 3.44984936
_cell_length_c 12.27101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.724925000166942,
0.9958856667136646,
11.119842009880001
],
[
-6.022987664105308e-16,
1.9917713334273288,
1.1511679901200005
],
[
-6.022987664105308e-16,
1.9917713334273288,
4.984337009880001
],
[
1.724925000166942,
0.9958856667136646,
7.286672990120001... | [
[
3.4498500003338854,
0,
9.772629683971262e-16
],
[
-1.7249250001669438,
2.9876570001409934,
2.1124234881322725e-16
],
[
0,
0,
12.27101
]
] | [
72,
72,
72,
72,
34,
34
] | [
1,
1,
1
] | -0.966063 | 0 | 0 | 194 | 194 | [
"Hf",
"Se"
] |
mp-8314 | mp-8314 | Cs2NaAsO4 | # generated using pymatgen
data_Cs2NaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27763900
_cell_length_b 6.17929500
_cell_length_c 8.41885796
_cell_angle_alpha 87.49983260
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2NaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17929500
_cell_length_b 6.27763900
_cell_length_c 8.41885796
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.50016740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.993419429304844,
1.56940975,
1.5193234587020596
],
[
5.179993463547112,
4.70822925,
6.629979402302917
],
[
4.3490459147563465,
1.56940975,
3.9407322933543854
],
[
1.8243669780956098,
4.70822925,
4.208570567650591
],
[
2.2316455468757317,
4.... | [
[
6.173412892851957,
0,
-0.2695550989950243
],
[
-3.8439452537762953e-16,
6.277639,
3.8439452537762953e-16
],
[
0,
0,
8.41885796
]
] | [
55,
55,
55,
55,
11,
11,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.033368 | 3.5424 | 0 | 11 | 11 | [
"As",
"Cs",
"Na",
"O"
] |
mp-1223789 | mp-1223789 | HoAgSn2 | # generated using pymatgen
data_HoAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64043800
_cell_length_b 4.64043800
_cell_length_c 4.41029200
_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_HoAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64043800
_cell_length_b 4.64043800
_cell_length_c 4.41029200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.4207243858354363e-16,
2.320219,
2.320219
],
[
2.2051459999999996,
5.832652284894516e-33,
2.320219
],
[
2.2051459999999996,
2.320219,
2.770986881111731e-16
]
] | [
[
4.410292,
0,
2.7005249905525896e-16
],
[
-2.8414487716708727e-16,
4.640438,
2.8414487716708727e-16
],
[
0,
0,
4.640438
]
] | [
67,
47,
50,
50
] | [
1,
1,
1
] | -0.42958 | 0 | 0.009781 | 123 | 123 | [
"Ag",
"Ho",
"Sn"
] |
mp-865744 | mp-865744 | YbCdPd2 | # generated using pymatgen
data_YbCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74793071
_cell_length_b 4.74793071
_cell_length_c 4.74793071
_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_YbCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71458800
_cell_length_b 6.71458800
_cell_length_c 6.71458800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.741219073512191,
1.9383345955983755,
4.74793071
],
[
4.111828610268287,
2.9075018933975634,
7.121896065000001
],
[
1.3706095367560953,
0.9691672977991869,
2.373965355
]
] | [
[
4.111828610268287,
0,
2.3739653550000006
],
[
1.3706095367560958,
3.876669191196751,
2.3739653550000006
],
[
0,
0,
4.74793071
]
] | [
70,
48,
46,
46
] | [
1,
1,
1
] | -0.692036 | 0 | 0 | 225 | 225 | [
"Cd",
"Pd",
"Yb"
] |
mp-1176626 | mp-1176626 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25928500
_cell_length_b 6.56826885
_cell_length_c 6.59766871
_cell_angle_alpha 75.25361607
_cell_angle_beta 90.00000000
_cell_angle_gamma 71.08094707
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42687030
_cell_length_b 4.25928500
_cell_length_c 6.59766871
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.60935682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.542709501086996e-8,
1.1449953105073887,
1.1342097863267564
],
[
2.12964290331905,
4.839279886307546,
3.7915657594556795
],
[
0.000002330825223546621,
2.413918976065618,
4.628472976759911
],
[
2.1296406679209214,
3.5703562207493174,
0.2973025690225247
... | [
[
4.259285,
0,
2.6080598709531675e-16
],
[
-2.1296420012538557,
5.984275196814934,
-1.671893164217563
],
[
0,
0,
6.59766871
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.885193 | 2.3937 | 0.050415 | 12 | 12 | [
"F",
"Li",
"Mn"
] |
mp-1217535 | mp-1217535 | TbGaNi | # generated using pymatgen
data_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18890400
_cell_length_b 5.29746329
_cell_length_c 5.75387178
_cell_angle_alpha 92.82219759
_cell_angle_beta 111.34652086
_cell_angle_gamma 66.71101937
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73167779
_cell_length_b 4.18890400
_cell_length_c 6.82823509
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.73689521
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3993981582022834,
3.3749985326301295,
2.8096017997586498
],
[
2.2568732978564348,
1.4609496039602168,
5.733023378848253
],
[
1.1183951340834744,
1.1922691614393939,
2.8922023423056205
],
[
4.537876321975244,
3.643678975150953,
5.650422836301283
],
... | [
[
3.90152884626138,
0,
1.5247915867443471
],
[
1.7547426097973382,
4.835948136590346,
1.2639625399779868
],
[
0,
0,
5.75387105188457
]
] | [
65,
65,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.59476 | 0 | 0.036978 | 12 | 12 | [
"Ga",
"Ni",
"Tb"
] |
mp-1185389 | mp-1185389 | LiNd2Rh | # generated using pymatgen
data_LiNd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11994241
_cell_length_b 5.11994241
_cell_length_c 5.11994241
_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_LiNd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24069199
_cell_length_b 7.24069199
_cell_length_c 7.24069199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.956000128648881,
2.090207736155931,
5.11994241
],
[
4.434000192973321,
3.135311604233897,
7.679913615
],
[
1.4780000643244402,
1.0451038680779647,
2.559971204999999
],
[
0,
0,
0
]
] | [
[
4.434000192973322,
0,
2.5599712050000005
],
[
1.4780000643244398,
4.1804154723118625,
2.5599712050000005
],
[
0,
0,
5.119942409999999
]
] | [
3,
60,
60,
45
] | [
1,
1,
1
] | -0.341832 | 0 | 0.060474 | 225 | 225 | [
"Li",
"Nd",
"Rh"
] |
mp-1105390 | mp-1105390 | Mn7PbO12 | # generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54679196
_cell_length_b 6.54679196
_cell_length_c 6.54679180
_cell_angle_alpha 109.49143036
_cell_angle_beta 109.49143036
_cell_angle_gamma 109.49143689
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69219972
_cell_length_b 10.69219972
_cell_length_c 6.54025687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
9.820370328966666e-8,
5.346099718870425,
-3.7838214517194046e-7
],
[
1.541745632226765,
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],
[
-1.5417455340230624,
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2.181175123591603
],
[
3.083491264453531,
5.346099718870426,
-1.0889550239474968
... | [
[
6.166982332499656,
0,
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],
[
-3.083491068046125,
5.346099718870426,
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],
[
0,
0,
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] | [
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25,
25,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.913059 | 0 | 0.02624 | 148 | 148 | [
"Mn",
"O",
"Pb"
] |
mp-1105604 | mp-1105604 | GdCr3(BO3)4 | # generated using pymatgen
data_GdCr3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10928075
_cell_length_b 6.10928075
_cell_length_c 6.10928042
_cell_angle_alpha 103.97349461
_cell_angle_beta 103.97349461
_cell_angle_gamma 103.97350033
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_GdCr3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62661768
_cell_length_b 9.62661768
_cell_length_c 7.60884300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.0205938923963274,
2.810031178042598,
1.5794138301957226
],
[
1.1753797596526634,
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],
[
5.520835777800768,
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],
[
-0.6344338602644486,
2.810031178042598,
4.9760745244336695
],
... | [
[
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0,
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],
[
-1.8873043009446726,
5.620062356085196,
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],
[
0,
0,
6.10928042
]
] | [
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24,
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5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.835781 | 2.4686 | 0.004065 | 155 | 155 | [
"B",
"Cr",
"Gd",
"O"
] |
mp-1215857 | mp-1215857 | Yb(YSe2)2 | # generated using pymatgen
data_Yb(YSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14007800
_cell_length_b 7.05932100
_cell_length_c 7.21201006
_cell_angle_alpha 71.91248266
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Yb(YSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05932100
_cell_length_b 4.14007800
_cell_length_c 7.21201006
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.08751734
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.0544899169307909e-16,
3.355236658212322,
2.510153665695304
],
[
0,
0,
0
],
[
2.070039,
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],
[
2.070039,
1.6367918094490337,
1.2269853664638721
],
[
-3.046866072526037e-16,
4.975909910755304,
0.05720... | [
[
4.140078,
0,
2.5350666354601877e-16
],
[
-4.108979833861582e-16,
6.710473316424644,
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],
[
0,
0,
7.21201006
]
] | [
70,
39,
39,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.207884 | 1.0859 | 0.012098 | 10 | 10 | [
"Se",
"Y",
"Yb"
] |
mp-561500 | mp-561500 | Cs2NaVF6 | # generated using pymatgen
data_Cs2NaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06308821
_cell_length_b 11.06308839
_cell_length_c 11.06308824
_cell_angle_alpha 33.48535604
_cell_angle_beta 33.48535692
_cell_angle_gamma 33.48535471
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2NaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37397376
_cell_length_b 6.37397376
_cell_length_c 31.29927592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.372058361835954,
3.901058220086511,
12.0074256039356
],
[
2.5074112742456243,
1.5350702719733356,
2.7280135760614175
],
[
1.1365721134184423,
0.6958244469836604,
7.284923276159618
],
[
7.742897522663138,
4.740304045076186,
7.450515903837399
],
[
... | [
[
6.103769590142672,
0,
1.8361753480625052
],
[
2.775700045938907,
5.436128492059847,
1.8361755919345126
],
[
0,
0,
11.06308824
]
] | [
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55,
55,
55,
11,
11,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.093363 | 0 | 0 | 166 | 166 | [
"Cs",
"F",
"Na",
"V"
] |
mp-684723 | mp-684723 | TiNb2Zn(PbO3)4 | # generated using pymatgen
data_TiNb2Zn(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01837200
_cell_length_b 4.12070246
_cell_length_c 16.77234479
_cell_angle_alpha 89.53680364
_cell_angle_beta 89.77951157
_cell_angle_gamma 89.72501218
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_TiNb2Zn(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01837200
_cell_length_b 4.12070246
_cell_length_c 16.77234479
_cell_angle_alpha 89.53680364
_cell_angle_beta 89.77951157
_cell_angle_gamma 89.72501218
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.087333878635424,
2.285747746401348,
2.19583858182248
],
[
2.037199141151165,
1.9937841135268972,
14.810806918303122
],
[
1.9620405432530679,
2.282921069025376,
6.355210573698791
],
[
2.001003089643541,
2.0791407051351483,
10.535280371626447
],
[
... | [
[
4.018342245959305,
0,
0.015463658129048359
],
[
0.019648950558493024,
4.120520956227429,
0.03331263848146512
],
[
0,
0,
16.77234479
]
] | [
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41,
41,
30,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.35811 | 0.374 | 0.052587 | 1 | 1 | [
"Nb",
"O",
"Pb",
"Ti",
"Zn"
] |
mp-643092 | mp-643092 | U(GaFe)6 | # generated using pymatgen
data_U(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56692799
_cell_length_b 6.56692799
_cell_length_c 6.56692799
_cell_angle_alpha 135.10024712
_cell_angle_beta 99.92006637
_cell_angle_gamma 96.85649619
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01549200
_cell_length_b 8.44929599
_cell_length_c 8.71506799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.076789626543869,
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5.027449514856888,
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[
1.4758254094642373,
3.9862446247620045,
2.9951355416549768
],
[
1.8538751868194758,
1.1775427369845448,
2... | [
[
4.635387711825003,
0,
1.9152912911449345
],
[
2.2459369898513595,
6.066336977216876,
1.131311602660409
],
[
0,
0,
6.566927990942889
]
] | [
92,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.227308 | 0 | 0 | 71 | 71 | [
"Fe",
"Ga",
"U"
] |
mp-10656 | mp-10656 | TmTe | # generated using pymatgen
data_TmTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10424214
_cell_length_b 4.10424214
_cell_length_c 7.79707000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000230
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10424214
_cell_length_b 4.10424214
_cell_length_c 7.79707000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-5.219618070102562e-16,
2.3695853318075453,
1.9492675000000004
],
[
2.052120998659061,
1.1847926659037726,
5.8478025
],
[
0,
0,
3.898535
],
[
0,
0,
0
]
] | [
[
4.104241997318123,
0,
1.162637134058313e-15
],
[
-2.0521209986590616,
3.5543779977113177,
2.513123499838342e-16
],
[
0,
0,
7.79707
]
] | [
69,
69,
52,
52
] | [
1,
1,
1
] | -1.359053 | 0 | 0.049662 | 194 | 194 | [
"Te",
"Tm"
] |
mp-1079448 | mp-1079448 | PrCdGa | # generated using pymatgen
data_PrCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53144638
_cell_length_b 7.53144638
_cell_length_c 4.51026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53144638
_cell_length_b 7.53144638
_cell_length_c 4.51026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2551310000000013,
3.7816816789812986,
-2.183354789263139
],
[
2.255131000000001,
2.7407419951344676,
1.5823683404196809
],
[
2.2551310000000027,
6.522423674115767,
0.6009872047262604
],
[
6.154262759236553e-16,
1.6074578369095047,
-0.9280661527546525
... | [
[
4.510262,
0,
2.76173896080797e-16
],
[
2.4971547119859734e-15,
6.522423674115767,
-3.7657228120585993
],
[
0,
0,
7.531446379999999
]
] | [
59,
59,
59,
48,
48,
48,
31,
31,
31
] | [
1,
1,
1
] | -0.515128 | 0 | 0.002201 | 189 | 189 | [
"Cd",
"Ga",
"Pr"
] |
mp-12700 | mp-12700 | NbPt3 | # generated using pymatgen
data_NbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62018900
_cell_length_b 4.93748200
_cell_length_c 9.41488323
_cell_angle_alpha 79.41375361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93748200
_cell_length_b 5.62018900
_cell_length_c 9.41488323
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.58624639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.840741240264878,
4.21514175,
5.514477196102647
],
[
3.0127022366309024,
1.40504725,
2.9933145738439544
],
[
1.03475414927418,
4.21514175,
1.0062807665329057
],
[
3.8186893276216,
1.40504725,
7.501511003413697
],
[
3.844664957109945,
4.21514... | [
[
4.85344347689578,
0,
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],
[
-3.441373234726582e-16,
5.620189,
3.441373234726582e-16
],
[
0,
0,
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]
] | [
41,
41,
41,
41,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.644536 | 0 | 0.002614 | 11 | 11 | [
"Nb",
"Pt"
] |
mp-569249 | mp-569249 | Ta3Au | # generated using pymatgen
data_Ta3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24617500
_cell_length_b 5.24617500
_cell_length_c 5.24617500
_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_Ta3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24617500
_cell_length_b 5.24617500
_cell_length_c 5.24617500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.6230875,
1.31154375,
2.409266783068825e-16
],
[
-1.6061778553792165e-16,
2.6230875,
3.9346312500000002
],
[
3.93463125,
0,
2.6230875000000005
],
[
2.6230874999999996,
3.93463125,
4.015444638448041e-16
],
[
-1.6061778553792165e-16,
2.6230875... | [
[
5.246175,
0,
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],
[
-3.212355710758433e-16,
5.246175,
3.212355710758433e-16
],
[
0,
0,
5.246175
]
] | [
73,
73,
73,
73,
73,
73,
79,
79
] | [
1,
1,
1
] | -0.02296 | 0 | 0.008691 | 223 | 223 | [
"Ta",
"Au"
] |
mp-1028420 | mp-1028420 | Mo3WSe8 | # generated using pymatgen
data_Mo3WSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32366943
_cell_length_b 3.32366943
_cell_length_c 37.82491400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998873
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mo3WSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32366943
_cell_length_b 3.32366943
_cell_length_c 37.82491400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6618349980868725,
0.9594606655738148,
34.27239807712
],
[
1.6618349980868725,
0.9594606655738148,
20.060140540587994
],
[
3.940307336838806e-16,
1.9189213311476292,
27.165853234799997
],
[
3.940307336838806e-16,
1.9189213311476292,
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... | [
[
3.3236699961737446,
0,
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],
[
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2.8783819967214446,
2.0351605644367038e-16
],
[
0,
0,
37.824914
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.957979 | 1.3846 | 0.062976 | 156 | 156 | [
"Mo",
"Se",
"W"
] |
mp-3999 | mp-3999 | Y(SiPt)2 | # generated using pymatgen
data_Y(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78133631
_cell_length_b 5.78133631
_cell_length_c 5.78133631
_cell_angle_alpha 137.54829731
_cell_angle_beta 137.54829731
_cell_angle_gamma 61.59551119
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18621000
_cell_length_b 4.18621000
_cell_length_c 9.93210400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0457460534664915,
2.381599295469603,
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],
[
1.2678254894735448,
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3.2642800766938294
],
[
2.779502782024479,
0.9643914061060874,
1.3750709630193578
],
[
0.5340687609155578,
2.8931742183182623,... | [
[
3.9022197925789386,
0,
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],
[
-0.5886482496389025,
3.8575656244243497,
-1.515597192240798
],
[
0,
0,
5.7813363099999995
]
] | [
39,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.030539 | 0 | 0.058115 | 139 | 139 | [
"Y",
"Si",
"Pt"
] |
mp-31326 | mp-31326 | Mg2In | # generated using pymatgen
data_Mg2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41008453
_cell_length_b 8.41008453
_cell_length_c 3.43159100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41008453
_cell_length_b 8.41008453
_cell_length_c 3.43159100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9772074705056355e-15,
5.1643515527350905,
2.981640256706347
],
[
8.112717908655478e-16,
2.118994994377211,
7.186682301659138
],
[
3.431591,
1.7236303639643314e-16,
2.4468047629046104
],
[
1.7157955000000011,
2.701968618701174,
1.5599825696625884
],
... | [
[
3.431591,
0,
2.1012434670664326e-16
],
[
2.7884792613711835e-15,
7.283346547112302,
-4.205041738729906
],
[
0,
0,
8.41008453
]
] | [
12,
12,
12,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | -0.073299 | 0 | 0.013187 | 189 | 189 | [
"Mg",
"In"
] |
mp-754054 | mp-754054 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96647243
_cell_length_b 5.13147204
_cell_length_c 9.91704039
_cell_angle_alpha 99.19042678
_cell_angle_beta 89.96367313
_cell_angle_gamma 90.00892195
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13147204
_cell_length_b 2.96647243
_cell_length_c 5.20634444
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.91927257
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.483366728984146,
2.532764113646616,
10.327487113796034
],
[
1.4832359188360624,
0.000035459194019768907,
4.959753932763846
],
[
2.966465910037569,
0.000167164771807482,
9.918789572787214
],
[
2.966608571263359,
2.532627342469683,
5.370321550225232
],... | [
[
2.9664718337601474,
0,
0.00188081307243135
],
[
0.00027942695112397243,
5.065599145681272,
0.8195794741789918
],
[
0,
0,
9.91704039
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.441359 | 0.931 | 0.009842 | 10 | 10 | [
"Cr",
"Li",
"O",
"V"
] |
mp-8560 | mp-8560 | SF6 | # generated using pymatgen
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18723583
_cell_length_b 5.18723583
_cell_length_c 5.18723583
_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_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98970401
_cell_length_b 5.98970401
_cell_length_c 5.98970401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6... | [
[
0,
0,
0
],
[
0.6519867184700358,
1.1292741219998652,
4.265187370329197
],
[
1.793299702675506,
3.1060861975435663,
2.651127069287491
],
[
1.1413129842054706,
4.235360319543431,
0.8070301502524937
],
[
-1.14131298420547,
4.235360319543431,
... | [
[
4.890572842291083,
0,
-1.72907861076662
],
[
-2.4452864211455414,
4.235360319543431,
-1.7290786096166901
],
[
0,
0,
5.18723583
]
] | [
16,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.177244 | 5.9139 | 0 | 229 | 229 | [
"S",
"F"
] |
mp-1217715 | mp-1217715 | Tb2Ga5Cu3 | # generated using pymatgen
data_Tb2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13709300
_cell_length_b 4.13709300
_cell_length_c 10.25968400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13709300
_cell_length_b 4.13709300
_cell_length_c 10.25968400
_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,
10.184747268064001
],
[
2.0685465,
2.0685465,
5.204778731936
],
[
2.0685465,
2.0685465,
1.1332231365360002
],
[
0,
0,
6.443225187576
],
[
0,
0,
3.996618863464
],
[
2.0685465,
2.0685465,
8.946300812424
],
[
-1... | [
[
4.137093,
0,
2.5332388501124603e-16
],
[
-2.5332388501124603e-16,
4.137093,
2.5332388501124603e-16
],
[
0,
0,
10.259684
]
] | [
65,
65,
31,
31,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.447299 | 0 | 0 | 115 | 115 | [
"Cu",
"Ga",
"Tb"
] |
mp-867847 | mp-867847 | La2ZnRu | # generated using pymatgen
data_La2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16420164
_cell_length_b 5.16420164
_cell_length_c 5.16420164
_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_La2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30328400
_cell_length_b 7.30328400
_cell_length_c 7.30328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.472329810505259,
3.1624147367110162,
7.746302459999999
],
[
1.490776603501753,
1.0541382455703387,
2.5821008200000004
],
[
0,
0,
0
],
[
2.9815532070035053,
2.108276491140678,
5.16420164
]
] | [
[
4.47232981050526,
0,
2.5821008200000004
],
[
1.4907766035017525,
4.216552982281355,
2.58210082
],
[
0,
0,
5.164201639999999
]
] | [
57,
57,
30,
44
] | [
1,
1,
1
] | -0.232104 | 0 | 0.058006 | 225 | 225 | [
"La",
"Zn",
"Ru"
] |
mp-1025051 | mp-1025051 | YbB2Rh3 | # generated using pymatgen
data_YbB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57108513
_cell_length_b 5.57108513
_cell_length_c 2.93068400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998969
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57108513
_cell_length_b 5.57108513
_cell_length_c 2.93068400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.465342,
0,
8.972631949780904e-17
],
[
1.4653420000000006,
1.6082339168219273,
2.7855422756088632
],
[
1.4653420000000013,
3.2164678336438546,
-5.78782274580841e-7
],
[
1.8471702103491352e-15,
4.824701750465781,
-8.68173411383566e-7
],
[
2.93068... | [
[
2.930684,
0,
1.7945263899561809e-16
],
[
1.8471702103491352e-15,
4.824701750465781,
-2.7855434331734115
],
[
0,
0,
5.57108513
]
] | [
70,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.708869 | 0 | 0 | 191 | 191 | [
"B",
"Rh",
"Yb"
] |
mp-1079775 | mp-1079775 | KCrO2 | # generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11834208
_cell_length_b 3.11834208
_cell_length_c 12.02746200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99452784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11834208
_cell_length_b 3.11834208
_cell_length_c 12.02746200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00006177217311845663,
1.8004749058184686,
3.0068655
],
[
1.559312098393179,
0.9001420277392259,
9.0205965
],
[
0,
0,
6.013731
],
[
0,
0,
0
],
[
0.0001719535932786901,
1.8004749058184681,
10.991440478244
],
[
1.5592570167966393,
... | [
[
3.11834208,
0,
1.90943382345925e-16
],
[
-1.5589131096100821,
2.7007123587277024,
1.90943382345925e-16
],
[
0,
0,
12.027462
]
] | [
19,
19,
24,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.123928 | 3.0582 | 0 | 194 | 194 | [
"Cr",
"K",
"O"
] |
mp-1206146 | mp-1206146 | Rb3DyF6 | # generated using pymatgen
data_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86258869
_cell_length_b 6.86258869
_cell_length_c 6.86258869
_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_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70516600
_cell_length_b 9.70516600
_cell_length_c 9.70516600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9810587137545905,
1.4008200504245703,
3.431294345000001
],
[
5.943176141263772,
4.20246015127371,
10.293883035
],
[
3.962117427509181,
2.80164010084914,
6.862588690000002
],
[
0,
0,
0
],
[
6.143754373913998,
4.344290379739096,
6.8625886... | [
[
5.943176141263772,
0,
3.431294345000001
],
[
1.9810587137545905,
5.603280201698281,
3.4312943450000004
],
[
0,
0,
6.862588689999999
]
] | [
37,
37,
37,
66,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.537478 | 5.906 | 0 | 225 | 225 | [
"Dy",
"F",
"Rb"
] |
mp-756569 | mp-756569 | Li3CrO4 | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83664600
_cell_length_b 4.95354500
_cell_length_c 5.09157855
_cell_angle_alpha 70.05007760
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95354500
_cell_length_b 5.83664600
_cell_length_c 5.09157855
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.94992240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.71515875,
1.3144396539735944e-17,
2.14844020937
],
[
1.23838625,
2.051104514921477e-17,
3.6882057906299996
],
[
2.8465387497619132,
2.3930195001068024,
3.5828251471000003
],
[
2.846538749761913,
2.393019500106803,
0.7030707038680001
],
[
0.3697... | [
[
4.953545,
0,
3.033171514341188e-16
],
[
-1.737240000476174,
4.786039000213606,
3.1176926869324113e-16
],
[
0,
0,
5.836646
]
] | [
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.104567 | 0.4825 | 0.075593 | 13 | 13 | [
"Cr",
"Li",
"O"
] |
mp-1406 | mp-1406 | MnTe | # generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07998067
_cell_length_b 4.07998067
_cell_length_c 4.07998067
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76996400
_cell_length_b 5.76996400
_cell_length_c 5.76996400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
2.3555779381129693,
1.6656451336531057,
4.079980669999999
]
] | [
[
3.5333669071694547,
0,
2.0399903350000006
],
[
1.1777889690564847,
3.3312902673062124,
2.039990335
],
[
0,
0,
4.079980669999999
]
] | [
25,
52
] | [
1,
1,
1
] | -0.247609 | 0 | 0.055785 | 225 | 225 | [
"Mn",
"Te"
] |
mp-1188623 | mp-1188623 | NaPb2IO6 | # generated using pymatgen
data_NaPb2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10727776
_cell_length_b 5.81906000
_cell_length_c 8.37738619
_cell_angle_alpha 90.00000000
_cell_angle_beta 88.13607625
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaPb2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10727776
_cell_length_b 5.81906000
_cell_length_c 10.20544940
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.87118772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.90953,
3.0520231812140803,
4.089370837778672
],
[
0,
0,
0
],
[
5.685850078480001,
3.1227202461837233,
1.9107759978018175
],
[
2.7763200784799995,
6.033349297458517,
1.9799503255341981
],
[
0.1332099215199998,
2.9813261162444373,
6.26796... | [
[
5.81906,
0,
3.563146601523199e-16
],
[
-3.7376504197973456e-16,
6.104046362428161,
-0.19864451444265635
],
[
0,
0,
8.37738619
]
] | [
11,
11,
82,
82,
82,
82,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.377879 | 2.5486 | 0 | 14 | 14 | [
"I",
"Na",
"O",
"Pb"
] |
mp-553308 | mp-553308 | CsNdO2 | # generated using pymatgen
data_CsNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70588787
_cell_length_b 3.70588787
_cell_length_c 13.87653200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70588787
_cell_length_b 3.70588787
_cell_length_c 13.87653200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.069438036675857e-16,
2.13959533410589,
10.407399
],
[
1.852944000536936,
1.069797667052945,
3.4691330000000007
],
[
0,
0,
6.938266
],
[
0,
0,
0
],
[
1.852944000536936,
1.069797667052945,
12.695514238012
],
[
3.069438036675857e-1... | [
[
3.705888001073871,
0,
1.0497926310205468e-15
],
[
-1.852944000536935,
3.2093930011588347,
2.269201858997251e-16
],
[
0,
0,
13.876532
]
] | [
55,
55,
60,
60,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.849708 | 2.9366 | 0 | 194 | 194 | [
"Cs",
"Nd",
"O"
] |
mp-4627 | mp-4627 | CoAsS | # generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57938900
_cell_length_b 5.58590300
_cell_length_c 5.59044200
_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_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57938900
_cell_length_b 5.58590300
_cell_length_c 5.59044200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.797438691932,
2.755922549013,
1.3365908255700003
],
[
2.7974386919319993,
5.548874049013,
4.253851174430001
],
[
0.007744191931999997,
0.037028950987,
1.33659082557
],
[
0.007744191931999826,
2.829980450987,
4.25385117443
],
[
2.137402552620999... | [
[
5.579389,
0,
3.4163904400239757e-16
],
[
-3.420379114648799e-16,
5.585903,
3.420379114648799e-16
],
[
0,
0,
5.590442
]
] | [
27,
27,
27,
27,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.616296 | 0.8586 | 0.000569 | 29 | 29 | [
"Co",
"As",
"S"
] |
mp-571641 | mp-571641 | PrCdPd | # generated using pymatgen
data_PrCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78208089
_cell_length_b 7.78208089
_cell_length_c 4.09141500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000755
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78208089
_cell_length_b 7.78208089
_cell_length_c 4.09141500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.045707500000001,
3.980033158039063,
5.484208024461402
],
[
2.0457075,
3.4589082796023233e-16,
4.595746779993951
],
[
2.0457075000000007,
2.759446074274714,
1.5931674186217564
],
[
4.0914150000000005,
1.6860424774648672,
6.808643959886373
],
[
1... | [
[
4.091415,
0,
2.505269141866734e-16
],
[
2.5802559235904757e-15,
6.739479232313778,
-3.8910395569228906
],
[
0,
0,
7.78208089
]
] | [
59,
59,
59,
48,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | -0.662234 | 0 | 0 | 189 | 189 | [
"Cd",
"Pd",
"Pr"
] |
mp-978100 | mp-978100 | Pr2InAg | # generated using pymatgen
data_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46604573
_cell_length_b 5.46604573
_cell_length_c 5.46604573
_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_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73015600
_cell_length_b 7.73015600
_cell_length_c 7.73015600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.733734460427457,
3.3472557373046974,
8.199068595
],
[
1.577911486809154,
1.1157519124348987,
2.733022865
],
[
3.155822973618306,
2.231503824869798,
5.466045729999999
],
[
0,
0,
0
]
] | [
[
4.733734460427457,
0,
2.7330228649999997
],
[
1.5779114868091513,
4.4630076497395965,
2.7330228649999992
],
[
0,
0,
5.466045729999999
]
] | [
59,
59,
49,
47
] | [
1,
1,
1
] | -0.360291 | 0 | 0.007233 | 225 | 225 | [
"Pr",
"In",
"Ag"
] |
mp-1224341 | mp-1224341 | Hf2Sb3Te | # generated using pymatgen
data_Hf2Sb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69228900
_cell_length_b 5.64196542
_cell_length_c 7.94313739
_cell_angle_alpha 86.98888758
_cell_angle_beta 76.56040328
_cell_angle_gamma 109.09992403
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf2Sb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66274307
_cell_length_b 3.69228900
_cell_length_c 8.75122725
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.05879393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9828386566198604,
4.643934824614697,
7.5886337774575665
],
[
3.234291247323522,
0.650185716438933,
2.351634877321814
],
[
4.305455433824824,
4.028991300363107,
5.8122285784896714
],
[
0.909170476356352,
1.2574483854429817,
4.138502734371669
],
[
... | [
[
3.591177462155181,
0,
0.858162277678106
],
[
1.6222313840003637,
5.278938314461239,
1.1545326775288414
],
[
0,
0,
7.94313739
]
] | [
72,
72,
51,
51,
51,
52
] | [
1,
1,
1
] | -0.673388 | 0 | 0.000634 | 8 | 8 | [
"Hf",
"Sb",
"Te"
] |
mp-1103303 | mp-1103303 | Pr2In8Co | # generated using pymatgen
data_Pr2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70149900
_cell_length_b 4.70149900
_cell_length_c 12.38498900
_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_Pr2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70149900
_cell_length_b 4.70149900
_cell_length_c 12.38498900
_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,
8.612236495852999
],
[
0,
0,
3.7727525041469994
],
[
2.3507495,
0,
10.942930420796
],
[
-1.4394189253861206e-16,
2.3507495,
10.942930420796
],
[
2.3507495,
0,
1.442058579204
],
[
-1.4394189253861206e-16,
2.3507495,
1... | [
[
4.701499,
0,
2.878837850772241e-16
],
[
-2.878837850772241e-16,
4.701499,
2.878837850772241e-16
],
[
0,
0,
12.384989
]
] | [
59,
59,
49,
49,
49,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.333088 | 0 | 0.00889 | 123 | 123 | [
"Co",
"In",
"Pr"
] |
mp-975411 | mp-975411 | RbBr3 | # generated using pymatgen
data_RbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23692816
_cell_length_b 8.23692816
_cell_length_c 8.23692816
_cell_angle_alpha 148.42036867
_cell_angle_beta 148.42036867
_cell_angle_gamma 45.26519835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48268800
_cell_length_b 4.48268800
_cell_length_c 15.20522800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1489227097696655,
1.074931707198584,
2.898683397097585
],
[
0.8196882520542458,
3.2247951215957515,
2.898683396925223
],
[
1.9843054809119556,
2.149863414397168,
-1.2197806829885958
]
] | [
[
4.313539938627375,
0,
-1.2197806828162332
],
[
-0.3449289768034642,
4.299726828794336,
-1.2197806831609583
],
[
0,
0,
8.23692816
]
] | [
37,
35,
35,
35
] | [
1,
1,
1
] | -1.014667 | 0 | 0 | 139 | 139 | [
"Br",
"Rb"
] |
mp-979259 | mp-979259 | V2ReMo | # generated using pymatgen
data_V2ReMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32279973
_cell_length_b 4.32279973
_cell_length_c 4.32279973
_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_V2ReMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11336201
_cell_length_b 6.11336201
_cell_length_c 6.11336201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.743654381652512,
2.6471633996852217,
6.484199595
],
[
1.2478847938841722,
0.8823877998950732,
2.1613998650000013
],
[
0,
0,
0
],
[
2.4957695877683412,
1.764775599790148,
4.32279973
]
] | [
[
3.743654381652512,
0,
2.1613998650000004
],
[
1.2478847938841706,
3.529551199580296,
2.161399865
],
[
0,
0,
4.322799729999999
]
] | [
23,
23,
75,
42
] | [
1,
1,
1
] | -0.275905 | 0 | 0 | 225 | 225 | [
"Mo",
"Re",
"V"
] |
mp-1105613 | mp-1105613 | Li4SiPt3 | # generated using pymatgen
data_Li4SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82148268
_cell_length_b 6.82148268
_cell_length_c 6.82148248
_cell_angle_alpha 61.62859881
_cell_angle_beta 61.62859881
_cell_angle_gamma 61.62860348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98870771
_cell_length_b 6.98870771
_cell_length_c 16.50053100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.752445684483095,
4.1190214151273565,
9.644344588160495
],
[
2.1830786023587705,
1.5631868612471904,
3.660071465078022
],
[
1.7898603971246059,
2.516507990399378,
6.424245307162364
],
[
3.9292191416437214,
3.7355178141382854,
4.627578631282304
],
[
... | [
[
6.002126208668408,
0,
3.2414667866192586
],
[
1.933398078173457,
5.682208276374547,
3.2414667866192572
],
[
0,
0,
6.82148248
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.71207 | 0 | 0 | 155 | 155 | [
"Li",
"Pt",
"Si"
] |
mp-977407 | mp-977407 | Hf2ReRh | # generated using pymatgen
data_Hf2ReRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62787812
_cell_length_b 4.62787812
_cell_length_c 4.62787812
_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_Hf2ReRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54480800
_cell_length_b 6.54480800
_cell_length_c 6.54480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.007860017538168,
2.8339849964476747,
6.94181718
],
[
1.335953339179389,
0.9446616654825573,
2.313939059999999
],
[
2.6719066783587784,
1.8893233309651163,
4.62787812
],
[
0,
0,
0
]
] | [
[
4.007860017538168,
0,
2.3139390600000005
],
[
1.3359533391793887,
3.7786466619302326,
2.31393906
],
[
0,
0,
4.627878119999999
]
] | [
72,
72,
75,
45
] | [
1,
1,
1
] | -0.686961 | 0 | 0 | 225 | 225 | [
"Hf",
"Re",
"Rh"
] |
mp-31440 | mp-31440 | LuZrSb | # generated using pymatgen
data_LuZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68784028
_cell_length_b 8.68784028
_cell_length_c 8.68784028
_cell_angle_alpha 151.60691686
_cell_angle_beta 151.60691686
_cell_angle_gamma 40.58761419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26136600
_cell_length_b 4.26136600
_cell_length_c 16.29711001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.608200347049401,
2.7808154975182733,
1.6222839869337924
],
[
1.2586415798322796,
1.341940627750477,
4.975365910935861
],
[
-0.13219130881053823,
2.0613780626343754,
-0.5225475955518244
],
[
1.8012296546303022,
4.122756125268751,
7.120197493383002
],
... | [
[
4.131224544502757,
0,
-1.045095191026698
],
[
-0.26438261762107645,
4.122756125268751,
-1.0450951911036488
],
[
0,
0,
8.68784028
]
] | [
71,
71,
40,
40,
51,
51
] | [
1,
1,
1
] | -0.797551 | 0 | 0 | 139 | 139 | [
"Lu",
"Sb",
"Zr"
] |
mp-1209968 | mp-1209968 | NaHoCl4 | # generated using pymatgen
data_NaHoCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65549000
_cell_length_b 6.74533073
_cell_length_c 7.04204563
_cell_angle_alpha 89.27903977
_cell_angle_beta 87.74604610
_cell_angle_gamma 78.36107275
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaHoCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65549000
_cell_length_b 6.74533073
_cell_length_c 7.04204563
_cell_angle_alpha 89.27903977
_cell_angle_beta 87.74604610
_cell_angle_gamma 78.36107275
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8079182379274255,
1.3065730569432457,
3.8475464432056197
],
[
6.200961606974788,
5.29998842106011,
3.54112656135557
],
[
5.6551790359442045,
1.9815786562738045,
0.6187590117303807
],
[
2.3537008089580094,
4.624982821729551,
6.7699139928308085
],
[
... | [
[
6.6503408110960525,
0,
0.26175224234051386
],
[
1.3585390338061618,
6.606561478003355,
0.08487513222067582
],
[
0,
0,
7.04204563
]
] | [
11,
11,
67,
67,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.520903 | 4.8374 | 0 | 2 | 2 | [
"Cl",
"Ho",
"Na"
] |
mp-865794 | mp-865794 | LaYbHg2 | # generated using pymatgen
data_LaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43167751
_cell_length_b 5.43167751
_cell_length_c 5.43167751
_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_LaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68155200
_cell_length_b 7.68155200
_cell_length_c 7.68155200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1359804725497367,
2.2174730578085113,
5.431677509999999
],
[
0,
0,
0
],
[
4.703970708824605,
3.3262095867127677,
8.147516265
],
[
1.567990236274868,
1.1087365289042554,
2.715838755
]
] | [
[
4.703970708824604,
0,
2.7158387549999996
],
[
1.5679902362748692,
4.434946115617024,
2.7158387549999996
],
[
0,
0,
5.43167751
]
] | [
57,
70,
80,
80
] | [
1,
1,
1
] | -0.591836 | 0 | 0 | 225 | 225 | [
"Hg",
"La",
"Yb"
] |
mp-1062676 | mp-1062676 | K2Pt | # generated using pymatgen
data_K2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41660624
_cell_length_b 5.41660624
_cell_length_c 5.41660624
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | # generated using pymatgen
data_K2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66023801
_cell_length_b 7.66023801
_cell_length_c 7.66023801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | [
[
1.5636395353791015,
1.1056601187979476,
2.7083031199999996
],
[
4.69091860613731,
3.3169803563938407,
8.12490936
],
[
0,
0,
0
]
] | [
[
4.69091860613731,
0,
2.7083031199999996
],
[
1.5636395353791024,
4.422640475191787,
2.7083031199999996
],
[
0,
0,
5.41660624
]
] | [
19,
19,
78
] | [
1,
1,
1
] | 0.009273 | 1.412 | 0.009273 | 225 | 225 | [
"K",
"Pt"
] |
mp-8743 | mp-8743 | HoCoSi2 | # generated using pymatgen
data_HoCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31412213
_cell_length_b 8.31412213
_cell_length_c 3.95588600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.19114405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99581800
_cell_length_b 16.14100200
_cell_length_c 3.95588600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9669145000000006,
3.4618189078534787,
5.669804542648696
],
[
0.9889714999999997,
0.4169132874797866,
1.6841102888842967
],
[
2.9669145000000006,
2.6334923751468877,
2.3238012412915565
],
[
0.9889714999999998,
1.2452398201863772,
5.030113590241436
],
... | [
[
3.955886,
0,
2.4222815638459134e-16
],
[
6.237477095345407e-16,
3.878732195333265,
-0.9602072984670067
],
[
0,
0,
8.31412213
]
] | [
67,
67,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.73881 | 0 | 0.005785 | 63 | 63 | [
"Co",
"Ho",
"Si"
] |
mp-19336 | mp-19336 | Nd2MnCoO6 | # generated using pymatgen
data_Nd2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63625700
_cell_length_b 5.45194000
_cell_length_c 9.48479305
_cell_angle_alpha 54.91892773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45194000
_cell_length_b 5.63625700
_cell_length_c 9.48479305
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.08107227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6519817115367537,
3.1384651665949996,
1.9422829216351145
],
[
0.07398827744083072,
0.320336666595,
1.9388532347269472
],
[
2.7999582664184115,
2.4977918334049996,
5.81998939108901
],
[
5.377951700514335,
5.315920333405,
5.823419077997175
],
[
-... | [
[
5.451939977955164,
0,
0.0004902797681095685
],
[
-3.4512120471109316e-16,
5.636257,
3.4512120471109316e-16
],
[
0,
0,
7.761782032956013
]
] | [
60,
60,
60,
60,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.797224 | 0 | 0 | 14 | 14 | [
"Co",
"Mn",
"Nd",
"O"
] |
mp-1180149 | mp-1180149 | NaV2O5 | # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72668700
_cell_length_b 5.06163100
_cell_length_c 11.71972800
_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_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72668700
_cell_length_b 5.06163100
_cell_length_c 11.71972800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8633434999999998,
2.051058928927,
6.1380200243520004
],
[
-1.8434437252209834e-16,
3.0105720710729997,
0.2781560243520002
],
[
1.8633435,
0.5362089416160001,
1.82980113264
],
[
-2.771021819295396e-16,
4.525422058384,
7.68966513264
],
[
1.863343... | [
[
3.726687,
0,
2.281937652987026e-16
],
[
-3.099355101307508e-16,
5.061631,
3.099355101307508e-16
],
[
0,
0,
11.719728
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.338655 | 1.2479 | 0.07869 | 31 | 31 | [
"Na",
"O",
"V"
] |
mp-1188393 | mp-1188393 | Ga3Re | # generated using pymatgen
data_Ga3Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55351700
_cell_length_b 6.55351700
_cell_length_c 7.09896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Ga3Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55351700
_cell_length_b 6.55351700
_cell_length_c 7.09896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-2.0064359043019411e-16,
3.2767585,
3.5494815
],
[
3.2767585,
0,
2.0064359043019411e-16
],
[
3.2767585,
0,
3.5494815
],
[
-2.0064359043019411e-16,
3.2767585,
2.0064359043019411e-16
],
[
2.21325376124,
4.34026323876,
1.7619697155630005
]... | [
[
6.553517,
0,
4.0128718086038823e-16
],
[
-4.0128718086038823e-16,
6.553517,
4.0128718086038823e-16
],
[
0,
0,
7.098963
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.094546 | 0 | 0 | 136 | 136 | [
"Ga",
"Re"
] |
mp-1227099 | mp-1227099 | CaYTi2O6 | # generated using pymatgen
data_CaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37310000
_cell_length_b 5.58663600
_cell_length_c 7.71739400
_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_CaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37310000
_cell_length_b 5.58663600
_cell_length_c 7.71739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.3090257825,
4.494063184116,
3.8586970000000003
],
[
2.6224757825,
1.092572815884,
2.2748111873439135e-16
],
[
2.7699673775,
1.75054445742,
3.8586970000000003
],
[
0.08341737749999976,
3.83609154258,
2.400007026602736e-16
],
[
0.0018214808999999... | [
[
5.3731,
0,
3.2900748582493217e-16
],
[
-3.4208279477006866e-16,
5.586636,
3.4208279477006866e-16
],
[
0,
0,
7.717394
]
] | [
20,
20,
39,
39,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.609348 | 0 | 0.010475 | 31 | 31 | [
"Ca",
"O",
"Ti",
"Y"
] |
mp-1227145 | mp-1227145 | CaPrCrO4 | # generated using pymatgen
data_CaPrCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59461371
_cell_length_b 6.59461371
_cell_length_c 5.61068900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.18393611
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaPrCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45021200
_cell_length_b 12.01045000
_cell_length_c 5.61068900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.448781904890549,
2.909765032979,
3.2090182642438907
],
[
0.5143214361262273,
0.10442053297899999,
1.1333929565536145
],
[
3.0374192447022677,
2.7116179402549996,
0.09884554764807454
],
[
1.925684096314511,
5.516962440255001,
4.243565673149433
],
[
... | [
[
4.963103341016775,
0,
-2.2522024892024937
],
[
2.1480908284813745e-15,
5.610689,
3.435556162430632e-16
],
[
0,
0,
6.59461371
]
] | [
20,
20,
59,
59,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.130286 | 2.6954 | 0.046126 | 36 | 36 | [
"Ca",
"Cr",
"O",
"Pr"
] |
mp-1112005 | mp-1112005 | Cs2RbTmCl6 | # generated using pymatgen
data_Cs2RbTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12281278
_cell_length_b 8.12281278
_cell_length_c 8.12281278
_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_Cs2RbTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48739200
_cell_length_b 11.48739200
_cell_length_c 11.48739200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3448540725549667,
1.6580622155965112,
4.061406390000003
],
[
7.034562217664899,
4.97418664678953,
12.184219169999999
],
[
4.689708145109932,
3.3161244311930207,
8.12281278
],
[
0,
0,
0
],
[
3.4081000135061443,
5.1285920325547405,
5.9030... | [
[
7.0345622176649,
0,
4.061406389999999
],
[
2.3448540725549654,
6.632248862386039,
4.061406389999999
],
[
0,
0,
8.12281278
]
] | [
55,
55,
37,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.508538 | 5.0985 | 0.003936 | 225 | 225 | [
"Cl",
"Cs",
"Rb",
"Tm"
] |
mp-753937 | mp-753937 | Ho2V2O7 | # generated using pymatgen
data_Ho2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80145348
_cell_length_b 5.80145348
_cell_length_c 5.24298516
_cell_angle_alpha 83.94959239
_cell_angle_beta 83.94959239
_cell_angle_gamma 109.91476282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66222199
_cell_length_b 9.49959199
_cell_length_c 5.24298516
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.57778519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.349301231131995,
1.6847769908627874,
3.094917769267429
],
[
2.0401053972368897,
3.707096015681244,
0.1778057388033614
],
[
-0.09692617188954833,
4.069095585594598,
2.8312174845689855
],
[
4.486332800258433,
1.322777420949434,
0.44150602350180446
],
... | [
[
5.213779365832772,
0,
-0.5526283673470362
],
[
-0.8243727374638873,
5.3918730065440315,
-1.9761016045821749
],
[
0,
0,
5.801453480000001
]
] | [
67,
67,
23,
23,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.176051 | 0.6472 | 0.077744 | 12 | 12 | [
"Ho",
"O",
"V"
] |
mp-1181041 | mp-1181041 | HoWC2 | # generated using pymatgen
data_HoWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36581200
_cell_length_b 5.71565500
_cell_length_c 10.79081200
_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_HoWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36581200
_cell_length_b 5.71565500
_cell_length_c 10.79081200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8414529999999998,
3.3455900663900002,
3.9217479684080003
],
[
0.841453,
0.48776256639,
1.473658031592
],
[
2.524359,
2.3700649336099997,
6.869064031592
],
[
2.5243589999999996,
5.22789243361,
9.317153968408002
],
[
0.8414529999999997,
5.159... | [
[
3.365812,
0,
2.0609654461658756e-16
],
[
-3.4998293003902824e-16,
5.715655,
3.4998293003902824e-16
],
[
0,
0,
10.790812
]
] | [
67,
67,
67,
67,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.296906 | 0 | 0 | 62 | 62 | [
"C",
"Ho",
"W"
] |
mp-644226 | mp-644226 | BaH2C2O5 | # generated using pymatgen
data_BaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53543485
_cell_length_b 6.53543485
_cell_length_c 7.03253864
_cell_angle_alpha 65.20109207
_cell_angle_beta 65.20109207
_cell_angle_gamma 75.61843878
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32672400
_cell_length_b 8.01289000
_cell_length_c 7.03253864
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.06575790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.0555368901795426,
4.6289795981993525,
6.531728463069749
],
[
1.3988453552978166,
1.2808187837156817,
5.983187533097189
],
[
2.9691440261841855,
3.8444479532017493,
4.258809504950512
],
[
4.090607638860985,
2.6196422385498597,
4.258809504950514
],
[... | [
[
5.932772817978244,
0,
2.741188678083468
],
[
0.5216094274991149,
5.909798381915034,
2.741188678083468
],
[
0,
0,
7.03253864
]
] | [
56,
56,
1,
1,
1,
1,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.935569 | 3.2422 | 0.056248 | 12 | 12 | [
"Ba",
"C",
"H",
"O"
] |
mp-16329 | mp-16329 | ErSbPt | # generated using pymatgen
data_ErSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65378510
_cell_length_b 4.65378510
_cell_length_c 4.65378510
_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_ErSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58144600
_cell_length_b 6.58144600
_cell_length_c 6.58144600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6868640802356687,
1.899899811261198,
4.6537851
],
[
0,
0,
0
],
[
4.030296120353502,
2.8498497168917964,
6.98067765
]
] | [
[
4.030296120353503,
0,
2.32689255
],
[
1.3434320401178337,
3.799799622522395,
2.32689255
],
[
0,
0,
4.6537850999999995
]
] | [
68,
51,
78
] | [
1,
1,
1
] | -1.280474 | 0.287 | 0 | 216 | 216 | [
"Er",
"Sb",
"Pt"
] |
mp-8121 | mp-8121 | SmCuSi | # generated using pymatgen
data_SmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19102155
_cell_length_b 4.19102155
_cell_length_c 7.74720200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999289
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19102155
_cell_length_b 4.19102155
_cell_length_c 7.74720200
_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,
3.873601
],
[
0,
0,
0
],
[
2.095511000199536,
1.2098436666963375,
5.8104015
],
[
-2.2911383902679817e-16,
2.4196873333926754,
1.9368005000000006
],
[
-2.2911383902679817e-16,
2.4196873333926754,
5.8104015
],
[
2.095511000199... | [
[
4.191022000399071,
0,
1.1872199082079691e-15
],
[
-2.095511000199536,
3.6295310000890124,
2.56626056318254e-16
],
[
0,
0,
7.747202
]
] | [
62,
62,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.617945 | 0 | 0 | 194 | 194 | [
"Cu",
"Si",
"Sm"
] |
mp-1105614 | mp-1105614 | NdScS3 | # generated using pymatgen
data_NdScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51551300
_cell_length_b 7.17013400
_cell_length_c 9.60943300
_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_NdScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51551300
_cell_length_b 7.17013400
_cell_length_c 9.60943300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.504479430771,
2.886746139338,
7.207074749999999
],
[
3.011033569229,
4.283387860662,
2.4023582500000003
],
[
0.24672293077099994,
0.6983208606619999,
2.40235825
],
[
6.268790069229,
6.471813139338001,
7.20707475
],
[
-2.195220413139402e-16,
... | [
[
6.515513,
0,
3.9896010701264845e-16
],
[
-4.390440826278804e-16,
7.170134,
4.390440826278804e-16
],
[
0,
0,
9.609433
]
] | [
60,
60,
60,
60,
21,
21,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.302049 | 1.8593 | 0 | 62 | 62 | [
"Nd",
"S",
"Sc"
] |
mp-1018107 | mp-1018107 | ZrTe2 | # generated using pymatgen
data_ZrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98419964
_cell_length_b 3.98419964
_cell_length_c 6.99556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98419964
_cell_length_b 3.98419964
_cell_length_c 6.99556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-2.9547475571141407e-16,
2.3002786657012835,
1.7958877123879997
],
[
1.9920999991579378,
1.1501393328506417,
5.199678287612001
]
] | [
[
3.9841999983158756,
0,
1.1286320033233805e-15
],
[
-1.9920999991579382,
3.450417998551925,
2.4396186681450185e-16
],
[
0,
0,
6.995566
]
] | [
40,
52,
52
] | [
1,
1,
1
] | -1.162082 | 0 | 0 | 164 | 164 | [
"Zr",
"Te"
] |
mp-1173649 | mp-1173649 | NaNi2H3(SO5)2 | # generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37340889
_cell_length_b 5.37340862
_cell_length_c 7.39398558
_cell_angle_alpha 69.30834420
_cell_angle_beta 69.30834321
_cell_angle_gamma 71.79728952
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70551874
_cell_length_b 6.30143080
_cell_length_c 7.39398558
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.86107916
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.0395797734989345,
2.445039540843819,
5.594926450609362
],
[
3.5739125063647905,
4.892985821494572,
2.845004888101598
],
[
5.545162532265592,
2.4424028528770556,
2.8450047971370336
],
[
4.236884925097758,
3.408152423630658,
8.33050958689276
],
[
... | [
[
5.026799577123503,
0,
1.8986327209129377
],
[
1.0771664879628768,
4.910033457659567,
1.8986329031712261
],
[
0,
0,
7.39398558
]
] | [
11,
28,
28,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.759805 | 4.1079 | 0.000448 | 12 | 12 | [
"H",
"Na",
"Ni",
"O",
"S"
] |
mp-1080116 | mp-1080116 | SmCuSb2 | # generated using pymatgen
data_SmCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33714000
_cell_length_b 4.33714000
_cell_length_c 10.02484900
_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_SmCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33714000
_cell_length_b 4.33714000
_cell_length_c 10.02484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3278661546134879e-16,
2.16857,
7.52445116242
],
[
2.16857,
0,
2.50039783758
],
[
2.16857,
2.16857,
5.0124245
],
[
0,
0,
5.0124245
],
[
2.16857,
2.16857,
2.6557323092269757e-16
],
[
0,
0,
0
],
[
-1.32786615461348... | [
[
4.33714,
0,
2.6557323092269757e-16
],
[
-2.6557323092269757e-16,
4.33714,
2.6557323092269757e-16
],
[
0,
0,
10.024849
]
] | [
62,
62,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.749904 | 0 | 0 | 129 | 129 | [
"Cu",
"Sb",
"Sm"
] |
mp-1076439 | mp-1076439 | Ba2Co2O5 | # generated using pymatgen
data_Ba2Co2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59507674
_cell_length_b 9.59507674
_cell_length_c 9.59507674
_cell_angle_alpha 145.70719326
_cell_angle_beta 145.49686328
_cell_angle_gamma 49.43847446
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2Co2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65753200
_cell_length_b 5.69118000
_cell_length_c 17.43171800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.221772261246792,
0.620775796668916,
0.9309020181231127
],
[
1.616494086703536,
4.78936509792959,
5.322947694101796
],
[
0.2618863191412753,
3.2892412306753163,
0.9323723986018606
],
[
4.576380028809053,
2.12089966392319,
5.321477313623047
],
[
... | [
[
5.406080503950047,
0,
-1.6679214348921079
],
[
-0.5207380069713226,
5.4101408945985066,
-1.6878202576612837
],
[
0,
0,
9.59507674
]
] | [
56,
56,
56,
56,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.06013 | 0 | 0.039498 | 46 | 46 | [
"Ba",
"Co",
"O"
] |
mp-1222092 | mp-1222092 | Mn12Rh4N | # generated using pymatgen
data_Mn12Rh4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11791929
_cell_length_b 5.22473160
_cell_length_c 9.03777477
_cell_angle_alpha 89.99453855
_cell_angle_beta 90.04131232
_cell_angle_gamma 89.98768586
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn12Rh4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11791929
_cell_length_b 5.22473160
_cell_length_c 9.03777477
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04131232
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.144391969230293,
5.224512016796445,
1.5380876569632254
],
[
3.095461230557127,
2.61197909763108,
5.944547878876655
],
[
3.0913421627170057,
3.8324815903714415,
3.8088062164239944
],
[
3.1481872267083055,
1.348618132761108,
8.253938357582042
],
[
... | [
[
4.117918219561501,
0,
-0.002969167819125191
],
[
0.001123270643073025,
5.224731455517577,
0.000498022901442716
],
[
0,
0,
9.03777477
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
45,
45,
45,
45,
7
] | [
1,
1,
1
] | -0.093085 | 0 | 0.06324 | 10 | 10 | [
"Mn",
"N",
"Rh"
] |
mp-1071127 | mp-1071127 | Ca2GePd3 | # generated using pymatgen
data_Ca2GePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29028614
_cell_length_b 5.29028614
_cell_length_c 5.29028556
_cell_angle_alpha 64.69766690
_cell_angle_beta 64.69766690
_cell_angle_gamma 64.69766607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2GePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66137387
_cell_length_b 5.66137387
_cell_length_c 12.47920941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.802912833704519,
0.5895506122101134,
1.2676889796616464
],
[
5.411919500125632,
3.9737818609897695,
8.544676857973883
],
[
3.1074161669150757,
2.281666236599941,
4.906182918817766
],
[
3.1074161669150757,
2.281666236599941,
7.551325698817766
],
[
... | [
[
4.78276331567129,
0,
2.261040138817765
],
[
1.4320690181588611,
4.563332473199882,
2.2610401388177657
],
[
0,
0,
5.29028556
]
] | [
20,
20,
32,
46,
46,
46
] | [
1,
1,
1
] | -0.791431 | 0 | 0 | 166 | 166 | [
"Ca",
"Ge",
"Pd"
] |
mp-1223589 | mp-1223589 | La2CuSn4 | # generated using pymatgen
data_La2CuSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57146300
_cell_length_b 4.65295500
_cell_length_c 9.19193895
_cell_angle_alpha 75.33898092
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2CuSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65295500
_cell_length_b 17.78530200
_cell_length_c 4.57146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.14286575,
0.42665697501889865,
1.6308487419108126
],
[
3.4285972499999993,
4.002518859749514,
6.107157387419383
],
[
1.14286575,
1.378228700274694,
5.268105121262434
],
[
1.1428657499999997,
3.2941967981014826,
3.3996904997580946
],
[
3.4285972... | [
[
4.571463,
0,
2.7992137651852783e-16
],
[
-2.7563466628198693e-16,
4.5014557090892575,
-1.1776615520312803
],
[
0,
0,
9.191938697203815
]
] | [
57,
57,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.604276 | 0 | 0.002996 | 38 | 38 | [
"Cu",
"La",
"Sn"
] |
mp-27362 | mp-27362 | Nb(SCl)2 | # generated using pymatgen
data_Nb(SCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44957514
_cell_length_b 6.44957514
_cell_length_c 7.41377964
_cell_angle_alpha 80.23136789
_cell_angle_beta 80.23136789
_cell_angle_gamma 120.73403186
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb(SCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37788600
_cell_length_b 11.21207600
_cell_length_c 7.41377964
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.06916504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.995307395174997,
4.152112043254141,
8.508078986321488
],
[
5.990614790349992,
1.45392595479371,
9.602378332642974
],
[
0.8509248966656842,
1.117476990552986e-16,
5.553974223303486
],
[
8.134997288859305,
5.606037998047851,
5.142703455660977
],
[
... | [
[
5.990614790349992,
0,
2.1885986926429752
],
[
2.9953073951749976,
5.606037998047851,
1.0942993463214878
],
[
0,
0,
7.41377964
]
] | [
41,
41,
16,
16,
16,
16,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.45829 | 1.593 | 0 | 12 | 12 | [
"Cl",
"Nb",
"S"
] |
mp-22130 | mp-22130 | Ti(FeGe)6 | # generated using pymatgen
data_Ti(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02516118
_cell_length_b 5.02516118
_cell_length_c 8.04969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998917
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02516118
_cell_length_b 5.02516118
_cell_length_c 8.04969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2562905006489262,
2.175958501264217,
6.049916569274001
],
[
2.512581001297854,
1.2049806791353712e-16,
6.049916569274001
],
[
-1.2562905006489267,
2.175958501264216,
6.049916569274001
],
[
1.2562905006489262,
2.175958501264217,... | [
[
5.025162002595708,
0,
1.42351253963443e-15
],
[
-2.5125810012978547,
4.351917002528433,
3.077023777143268e-16
],
[
0,
0,
8.049694
]
] | [
22,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.208288 | 0 | 0.014891 | 191 | 191 | [
"Fe",
"Ge",
"Ti"
] |
mp-1001024 | mp-1001024 | Y2MgS4 | # generated using pymatgen
data_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90955079
_cell_length_b 7.90955079
_cell_length_c 7.90955079
_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_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18579400
_cell_length_b 11.18579400
_cell_length_c 11.18579400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.4249359583316377,
2.4217954412659473,
5.9321630925
],
[
4.566581277775517,
5.650856029620546,
7.90955079
],
[
3.424935958331638,
2.421795441265948,
9.8869384875
],
[
6.849871916663277,
2.421795441265949,
7.909550789999999
],
[
0,
0,
0
... | [
[
6.849871916663277,
0,
3.9547753949999995
],
[
2.283290638887757,
6.458121176709195,
3.954775395000001
],
[
0,
0,
7.90955079
]
] | [
39,
39,
39,
39,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.173433 | 1.7768 | 0.003023 | 227 | 227 | [
"Mg",
"S",
"Y"
] |
mp-1225205 | mp-1225205 | EuGaAu | # generated using pymatgen
data_EuGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84914056
_cell_length_b 5.84914056
_cell_length_c 7.58003085
_cell_angle_alpha 52.13088917
_cell_angle_beta 52.13088917
_cell_angle_gamma 47.28348303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71645399
_cell_length_b 4.69120400
_cell_length_c 7.58003085
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.07483760
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7849937142318386,
1.1441632470900385,
5.515709759375156
],
[
3.609233453605716,
4.207495563598838,
3.536166875806633
],
[
4.066523422831292,
1.1632205041149013,
2.437912252709476
],
[
2.327703745006263,
4.188438306573975,
6.613964382472313
],
[
... | [
[
4.330784594929998,
0,
1.8032469998197658
],
[
2.0634425729075567,
5.351658810688877,
1.1464719852337786
],
[
0,
0,
6.102157650128244
]
] | [
63,
63,
31,
31,
79,
79
] | [
1,
1,
1
] | -0.678179 | 0 | 0 | 12 | 12 | [
"Au",
"Eu",
"Ga"
] |
mp-1221985 | mp-1221985 | MgCdAg2 | # generated using pymatgen
data_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30926200
_cell_length_b 3.30926200
_cell_length_c 6.96687900
_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_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30926200
_cell_length_b 3.30926200
_cell_length_c 6.96687900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.654631,
1.654631,
2.0263385579199842e-16
],
[
1.654631,
1.654631,
3.4834395
],
[
0,
0,
5.297872566123
],
[
0,
0,
1.6690064338769999
]
] | [
[
3.309262,
0,
2.0263385579199842e-16
],
[
-2.0263385579199842e-16,
3.309262,
2.0263385579199842e-16
],
[
0,
0,
6.966879
]
] | [
12,
48,
47,
47
] | [
1,
1,
1
] | -0.161543 | 0 | 0.004043 | 123 | 123 | [
"Ag",
"Cd",
"Mg"
] |
mp-976280 | mp-976280 | LiBr | # generated using pymatgen
data_LiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18817616
_cell_length_b 4.18817616
_cell_length_c 6.80826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18817616
_cell_length_b 4.18817616
_cell_length_c 6.80826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.5499364742303362e-16,
2.418044664821482,
0.8476489192830008
],
[
2.094087998337504,
1.2090223324107405,
4.251779419283
],
[
-1.5499364742303362e-16,
2.418044664821482,
3.407527822239001
],
[
2.094087998337504,
1.2090223324107405,
0.0033973222390003056... | [
[
4.188175996675008,
0,
1.1864137009678925e-15
],
[
-2.0940879983375047,
3.6270669972322227,
2.5645182643046265e-16
],
[
0,
0,
6.808261
]
] | [
3,
3,
35,
35
] | [
1,
1,
1
] | -1.835901 | 4.935 | 0 | 186 | 186 | [
"Li",
"Br"
] |
mp-21401 | mp-21401 | TbSnPd | # generated using pymatgen
data_TbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66105400
_cell_length_b 7.26300400
_cell_length_c 7.99791900
_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_TbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66105400
_cell_length_b 7.26300400
_cell_length_c 7.99791900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4957905,
0.074438527996,
1.664007037545
],
[
1.1652634999999996,
7.188565472004,
6.333911962455001
],
[
3.4957904999999996,
3.7059405279959994,
2.3349524624550004
],
[
1.1652634999999998,
3.5570634720039997,
5.662966537545
],
[
3.4957905,
1... | [
[
4.661054,
0,
2.8540724308764836e-16
],
[
-4.447307300397211e-16,
7.263004,
4.447307300397211e-16
],
[
0,
0,
7.997919
]
] | [
65,
65,
65,
65,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.923203 | 0 | 0 | 62 | 62 | [
"Pd",
"Sn",
"Tb"
] |
mp-2067 | mp-2067 | ThGa2 | # generated using pymatgen
data_ThGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97813088
_cell_length_b 7.97813088
_cell_length_c 7.97813088
_cell_angle_alpha 148.94494716
_cell_angle_beta 148.94494716
_cell_angle_gamma 44.49234742
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27151200
_cell_length_b 4.27151200
_cell_length_c 14.76857000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.898950405962076,
2.0516644300481253,
6.834641569147515
],
[
0.7906205305491358,
3.0774966450721886,
2.8455761290662296
],
[
3.323307405836036,
1.367274312801532,
3.983010848449469
],
[
0.3160271244610205,
0.34144209777746914,
1.1374347192206677
],
... | [
[
4.115610156787956,
0,
-1.143489310689913
],
[
-0.3177093448638042,
4.103328860096251,
-1.1434893110150557
],
[
0,
0,
7.97813088
]
] | [
90,
90,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.638635 | 0 | 0 | 141 | 141 | [
"Ga",
"Th"
] |
mp-1918 | mp-1918 | FeRh | # generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01891400
_cell_length_b 3.01891400
_cell_length_c 3.01891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01891400
_cell_length_b 3.01891400
_cell_length_c 3.01891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0,
0,
0
],
[
1.509457,
1.509457,
1.5094570000000003
]
] | [
[
3.018914,
0,
1.8485516835005663e-16
],
[
-1.8485516835005663e-16,
3.018914,
1.8485516835005663e-16
],
[
0,
0,
3.018914
]
] | [
26,
45
] | [
1,
1,
1
] | -0.041343 | 0 | 0 | 221 | 221 | [
"Fe",
"Rh"
] |
mp-545783 | mp-545783 | BaBiO3 | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42811300
_cell_length_b 4.42811300
_cell_length_c 4.42811300
_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_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42811300
_cell_length_b 4.42811300
_cell_length_c 4.42811300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2140565,
2.2140565,
2.2140565000000003
],
[
0,
0,
0
],
[
-1.3557186029281958e-16,
2.2140565,
1.3557186029281958e-16
],
[
2.2140565,
0,
1.3557186029281958e-16
],
[
0,
0,
2.2140565
]
] | [
[
4.428113,
0,
2.7114372058563917e-16
],
[
-2.7114372058563917e-16,
4.428113,
2.7114372058563917e-16
],
[
0,
0,
4.428113
]
] | [
56,
83,
8,
8,
8
] | [
1,
1,
1
] | -2.212217 | 0 | 0.021211 | 221 | 221 | [
"Ba",
"Bi",
"O"
] |
mp-1226388 | mp-1226388 | Cr2CdSe3S | # generated using pymatgen
data_Cr2CdSe3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59946838
_cell_length_b 7.59946838
_cell_length_c 7.59946838
_cell_angle_alpha 120.19743985
_cell_angle_beta 119.81470950
_cell_angle_gamma 89.98979831
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cr2CdSe3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57677800
_cell_length_b 7.62074200
_cell_length_c 10.74822800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.595016475121931,
2.301940390030386,
7.537671788978691
],
[
3.304442511545458,
2.3019466067191714,
5.645412526595538
],
[
4.40497371912228,
5.493743829421097,
7.538848708390445
],
[
3.2679615131847735,
2.276893350915996,
9.516063714223165
],
[
6... | [
[
6.568199831700153,
0,
3.7770776844341865
],
[
2.1973076596908623,
6.2166887849066805,
3.7784307931863985
],
[
0,
0,
7.599468379990296
]
] | [
24,
24,
24,
24,
48,
48,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.863605 | 0.694 | 0.009711 | 44 | 44 | [
"Cd",
"Cr",
"S",
"Se"
] |
mp-30562 | mp-30562 | Sc2Co | # generated using pymatgen
data_Sc2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27260990
_cell_length_b 5.27260990
_cell_length_c 5.27260990
_cell_angle_alpha 106.62545809
_cell_angle_beta 106.62545809
_cell_angle_gamma 115.32622975
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30021001
_cell_length_b 6.30021001
_cell_length_c 5.64060000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.1188726975404033,
3.4551200639383364,
0.373451005584446
],
[
-1.0024320033371454,
2.848521080963733,
3.2207247873364433
],
[
1.1289890661566169,
0.7473045643799577,
1.8820223132980374
],
[
3.250293767034166,
1.3539035473545613,
-0.9652514684539595
],... | [
[
5.052191293800738,
0,
-1.5085682904955346
],
[
-2.804329530103717,
4.202424628318294,
-1.5085682906219817
],
[
0,
0,
5.2726099
]
] | [
21,
21,
21,
21,
27,
27
] | [
1,
1,
1
] | -0.260813 | 0 | 0.010938 | 140 | 140 | [
"Sc",
"Co"
] |
mp-1186632 | mp-1186632 | PmPr | # generated using pymatgen
data_PmPr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69722768
_cell_length_b 3.69722768
_cell_length_c 6.05174900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999424
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmPr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69722768
_cell_length_b 3.69722768
_cell_length_c 6.05174900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.0726428801718027e-16,
2.134595334355689,
3.0258745000000005
],
[
1.8486140009446985,
1.0672976671778445,
6.051749000000001
]
] | [
[
3.6972280018893966,
0,
1.0473394529088846e-15
],
[
-1.8486140009446985,
3.201893001533533,
2.2638990220154975e-16
],
[
0,
0,
6.051749
]
] | [
61,
59
] | [
1,
1,
1
] | 0.028441 | 0 | 0.028441 | 187 | 187 | [
"Pm",
"Pr"
] |
mp-1103146 | mp-1103146 | TmBPt2 | # generated using pymatgen
data_TmBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31204396
_cell_length_b 5.31204396
_cell_length_c 7.93887400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31204396
_cell_length_b 5.31204396
_cell_length_c 7.93887400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
4.600365002863479,
1.3231483129580013
],
[
1.3280110008393546,
2.3001825014317396,
3.969437000000001
],
[
-1.3280110008393542,
2.300182501431739,
6.6157256870420005
],
[
0,
4.600365002863479,
5.292582666666669
],
[
1.3280110008393546,
2.30... | [
[
5.3120440033574186,
0,
1.5047795963519576e-15
],
[
-2.6560220016787093,
4.600365002863479,
3.252688816272015e-16
],
[
0,
0,
7.938874
]
] | [
69,
69,
69,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.01286 | 0 | 0 | 180 | 180 | [
"B",
"Pt",
"Tm"
] |
mp-974642 | mp-974642 | LiAg2Pb | # generated using pymatgen
data_LiAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87435433
_cell_length_b 4.87435433
_cell_length_c 4.87435433
_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_LiAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89337800
_cell_length_b 6.89337800
_cell_length_c 6.89337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8142097845511187,
1.989946822337628,
4.87435433
],
[
1.4071048922755591,
0.9949734111688142,
2.4371771650000005
],
[
4.221314676826678,
2.9849202335064424,
7.311531495000001
],
[
0,
0,
0
]
] | [
[
4.221314676826677,
0,
2.4371771650000005
],
[
1.4071048922755591,
3.979893644675257,
2.4371771650000005
],
[
0,
0,
4.87435433
]
] | [
3,
47,
47,
82
] | [
1,
1,
1
] | -0.127928 | 0 | 0.016027 | 225 | 225 | [
"Li",
"Ag",
"Pb"
] |
mp-1216275 | mp-1216275 | Y(InCu)6 | # generated using pymatgen
data_Y(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04040871
_cell_length_b 7.04040871
_cell_length_c 7.04040871
_cell_angle_alpha 133.48093965
_cell_angle_beta 99.32281667
_cell_angle_gamma 98.62055021
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56046800
_cell_length_b 9.11455999
_cell_length_c 9.18016399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.4290582155075393,
4.283586821496955,
6.10312718884294
],
[
4.252076473496404,
2.184450114340324,
4.188378501532172
],
[
0.8784085337207115,
2.2085047437047027,
4.996794767627908
],
[
6.8027261552832305,
4.259532192132576,
5... | [
[
5.108543954455851,
0,
2.1958103306889303
],
[
2.572590734548092,
6.4680369358372785,
1.0552866496861812
],
[
0,
0,
7.04040871
]
] | [
39,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.129553 | 0 | 0.003517 | 71 | 71 | [
"Cu",
"In",
"Y"
] |
mp-697146 | mp-697146 | Zn(HO)2 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96287000
_cell_length_b 5.26895900
_cell_length_c 8.26997400
_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_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96287000
_cell_length_b 5.26895900
_cell_length_c 8.26997400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.70278583478,
1.0026460149869998,
7.18966729638
],
[
2.7415191652199993,
4.266312985012999,
3.05468029638
],
[
2.22135083478,
1.631833485013,
1.08030670362
],
[
0.2600841652199998,
3.637125514987,
5.21529370362
],
[
3.1358241495899994,
4.790... | [
[
4.96287,
0,
3.0388814300422124e-16
],
[
-3.2263068870943194e-16,
5.268959,
3.2263068870943194e-16
],
[
0,
0,
8.269974
]
] | [
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.474436 | 2.8829 | 0.01293 | 19 | 19 | [
"H",
"O",
"Zn"
] |
mp-1216862 | mp-1216862 | U2Si3Au | # generated using pymatgen
data_U2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87891000
_cell_length_b 4.15876557
_cell_length_c 7.20699122
_cell_angle_alpha 90.00261246
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87891000
_cell_length_b 4.15876557
_cell_length_c 7.20699122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3751151133708428e-20,
0.00022457334054655622,
7.077553647449148
],
[
-1.2731299556386414e-16,
2.0791790033257653,
3.754135029060983
],
[
1.9394549999999997,
2.0793204013549986,
6.005981050276454
],
[
1.9394549999999997,
2.0792039559191595,
1.114005141... | [
[
3.87891,
0,
2.37514735784033e-16
],
[
-2.546509469205265e-16,
4.158765565676967,
-0.00018962319370700243
],
[
0,
0,
7.20699122
]
] | [
92,
92,
14,
14,
14,
79
] | [
1,
1,
1
] | -0.247084 | 0 | 0.046445 | 25 | 25 | [
"Au",
"Si",
"U"
] |
mp-1225333 | mp-1225333 | Dy4MgS7 | # generated using pymatgen
data_Dy4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59088219
_cell_length_b 6.59088219
_cell_length_c 11.51824906
_cell_angle_alpha 75.40470732
_cell_angle_beta 75.40470732
_cell_angle_gamma 33.63475323
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.61800399
_cell_length_b 3.81377600
_cell_length_c 11.51824906
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.26290542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-8.010832362713655e-16,
3.7403069843111263,
1.3317075766458495
],
[
1.9068879992207868,
2.3511794854123025,
8.587526640925523
],
[
-8.477606105977014e-16,
0.004491815758468984,
0.06443984134491687
],
[
1.9068879992207868,
4.7032962873920905,
5.2581091817... | [
[
3.8137759984415758,
0,
2.3352642845782384e-16
],
[
-1.9068879992207892,
6.08647121744026,
-1.6608354283788052
],
[
0,
0,
11.51824906
]
] | [
66,
66,
66,
66,
12,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.23728 | 1.0638 | 0.017405 | 8 | 8 | [
"Dy",
"Mg",
"S"
] |
mp-1068559 | mp-1068559 | LaCoSi3 | # generated using pymatgen
data_LaCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67915618
_cell_length_b 5.67915618
_cell_length_c 5.67915618
_cell_angle_alpha 136.89125851
_cell_angle_beta 136.89125851
_cell_angle_gamma 62.60540406
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17286200
_cell_length_b 4.17286200
_cell_length_c 9.70493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.013101953538576051,
0.01533406734125333,
0.03316890824639833
],
[
2.169585241336655,
2.5392065462064926,
-0.18663374120828471
],
[
1.3964029326530507,
1.6343010637139448,
3.535133948674072
],
[
0.5526288198529474,
2.9179005067829205,
1.399035233559358
... | [
[
3.8810510831215317,
0,
-1.5330426489750553
],
[
-0.6055626984775192,
3.833516835313333,
-1.5330426494253626
],
[
0,
0,
5.67915618
]
] | [
57,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.64149 | 0 | 0 | 107 | 107 | [
"Co",
"La",
"Si"
] |
mp-980949 | mp-980949 | WCl4 | # generated using pymatgen
data_WCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08616609
_cell_length_b 7.08616609
_cell_length_c 8.51403499
_cell_angle_alpha 54.50319139
_cell_angle_beta 54.50319139
_cell_angle_gamma 54.77885193
_symmetry_Int_Tables_number 1
_chemical_formula_structural WC... | # generated using pymatgen
data_WCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58361800
_cell_length_b 6.51978200
_cell_length_c 8.51403499
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.84137835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1922712182550397,
0,
0.5996459173504272
],
[
4.632323391581204,
0,
2.3298002728556697
],
[
6.004469958073677,
5.036562578700512,
9.827022175350065
],
[
3.1902284180879517,
4.795293264782562,
8.16733558107162
],
[
2.146548319289241,
1.543640... | [
[
5.824594609836244,
0,
2.929446190206096
],
[
2.5965575257229965,
6.252444125581769,
2.092505992143197
],
[
0,
0,
7.25522071242686
]
] | [
74,
74,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.319054 | 0.2754 | 0 | 12 | 12 | [
"Cl",
"W"
] |
mp-1225632 | mp-1225632 | Er6Al2Ge7 | # generated using pymatgen
data_Er6Al2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61493261
_cell_length_b 5.61493261
_cell_length_c 14.99199417
_cell_angle_alpha 89.22485160
_cell_angle_beta 89.22485160
_cell_angle_gamma 42.75095782
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er6Al2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45738400
_cell_length_b 4.09304200
_cell_length_c 14.99199417
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.83241208
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-8.159551661728981e-16,
3.272439333909039,
13.54458527765074
],
[
2.0465209995424782,
4.951968914211585,
3.5118423222243957
],
[
2.04652099954248,
1.4760608203220484,
8.552700135915206
],
[
3.1092604729711684e-16,
0.2761712774862461,
11.404190349456817
... | [
[
4.093041999084962,
0,
2.506265391477541e-16
],
[
-2.0465209995424836,
5.228140191697831,
-0.07596149831878558
],
[
0,
0,
14.99199417
]
] | [
68,
68,
68,
68,
68,
68,
13,
13,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.714973 | 0 | 0.013266 | 12 | 12 | [
"Al",
"Er",
"Ge"
] |
mp-7944 | mp-7944 | NaSb | # generated using pymatgen
data_NaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41205600
_cell_length_b 6.82721800
_cell_length_c 12.58836360
_cell_angle_alpha 62.56136534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82721800
_cell_length_b 6.41205600
_cell_length_c 12.58836360
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.43863466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0450561230479998,
4.7040536479516515,
4.716879734764993
],
[
4.251084123048,
5.493817587944384,
-0.04422787934627817
],
[
5.366999876951999,
2.094527175979039,
5.877750834834257
],
[
2.1609718769519994,
1.3047632359863068,
10.638858448945529
],
[
... | [
[
6.412056,
0,
3.9262519281767903e-16
],
[
-4.162930122385647e-16,
6.798580823930689,
-0.6246634293809106
],
[
0,
0,
11.21929399898016
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.418877 | 0.6454 | 0 | 14 | 14 | [
"Na",
"Sb"
] |
mp-1113095 | mp-1113095 | Cs2InGaI6 | # generated using pymatgen
data_Cs2InGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64568572
_cell_length_b 8.64568572
_cell_length_c 8.64568572
_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_Cs2InGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22684600
_cell_length_b 12.22684600
_cell_length_c 12.22684600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.495794488885452,
1.764793207538917,
4.322842860000003
],
[
7.487383466656356,
5.2943796226167485,
12.96852858
],
[
4.991588977770903,
3.529586415077833,
8.645685720000001
],
[
0,
0,
0
],
[
3.775098811176313,
5.249963307169409,
6.5386629... | [
[
7.487383466656355,
0,
4.322842859999999
],
[
2.4957944888854535,
7.059172830155664,
4.322842859999999
],
[
0,
0,
8.64568572
]
] | [
55,
55,
49,
31,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.135346 | 0.9179 | 0.018849 | 225 | 225 | [
"Cs",
"Ga",
"I",
"In"
] |
mp-21171 | mp-21171 | MnGaCo2 | # generated using pymatgen
data_MnGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04872938
_cell_length_b 4.04872938
_cell_length_c 4.04872938
_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_MnGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72576800
_cell_length_b 5.72576800
_cell_length_c 5.72576800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.3375349974189468,
1.652886847935816,
4.04872938
],
[
3.50630249612842,
2.479330271903724,
6.073094070000001
],
[
1.1687674987094734,
0.826443423967908,
2.024364689999999
]
] | [
[
3.50630249612842,
0,
2.0243646900000005
],
[
1.1687674987094734,
3.305773695871632,
2.0243646900000005
],
[
0,
0,
4.04872938
]
] | [
25,
31,
27,
27
] | [
1,
1,
1
] | -0.242747 | 0 | 0 | 225 | 225 | [
"Mn",
"Ga",
"Co"
] |
mp-849273 | mp-849273 | LiCoO2 | # generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81337487
_cell_length_b 5.81337487
_cell_length_c 5.81337487
_cell_angle_alpha 120.28818442
_cell_angle_beta 119.98316597
_cell_angle_gamma 89.76536768
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21572513
_cell_length_b 8.21572513
_cell_length_c 8.21572513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3445700559707037,
2.3753185471168545,
2.8933049562050313
],
[
0.8346466872836695,
2.3753185471168545,
7.265978928498364
],
[
0,
0,
0
],
[
5.854493424657737,
2.375318547116855,
7.240693288317921
],
[
2.509923368687034,
2.614072605101645e-16,... | [
[
5.019846737374069,
0,
2.8814017946216315
],
[
1.6692933745673384,
4.750637094233709,
2.905208117788431
],
[
0,
0,
5.813374869604148
]
] | [
3,
3,
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.719673 | 0 | 0.032252 | 227 | 227 | [
"Co",
"Li",
"O"
] |
mp-1206752 | mp-1206752 | CeTl | # generated using pymatgen
data_CeTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88639100
_cell_length_b 3.88639100
_cell_length_c 3.88639100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88639100
_cell_length_b 3.88639100
_cell_length_c 3.88639100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
0,
0,
0
],
[
1.9431954999999999,
1.9431955,
1.9431955000000003
]
] | [
[
3.886391,
0,
2.3797281491925406e-16
],
[
-2.3797281491925406e-16,
3.886391,
2.3797281491925406e-16
],
[
0,
0,
3.886391
]
] | [
58,
81
] | [
1,
1,
1
] | -0.212257 | 0 | 0.044146 | 221 | 221 | [
"Ce",
"Tl"
] |
mp-867553 | mp-867553 | Li5Mn2Co3O10 | # generated using pymatgen
data_Li5Mn2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08861400
_cell_length_b 5.08838606
_cell_length_c 7.68389646
_cell_angle_alpha 71.50036381
_cell_angle_beta 70.93973798
_cell_angle_gamma 80.29480242
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Mn2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08861400
_cell_length_b 5.08838606
_cell_length_c 7.68389646
_cell_angle_alpha 71.50036381
_cell_angle_beta 70.93973798
_cell_angle_gamma 80.29480242
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.6646832922021235,
3.7607267235983275,
5.220275990078519
],
[
2.685747744975976,
2.8667795933854645,
7.86079866843706
],
[
4.996647869758186,
2.3897577077331245,
6.288747790864419
],
[
2.4789862466672647,
1.0449034838621623,
5.691183048630382
],
[
... | [
[
4.825447119419878,
0,
1.6145379504008963
],
[
0.34857366022046876,
4.796986038618898,
1.6617502188030149
],
[
0,
0,
7.68389646
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.850775 | 0.7946 | 0.064554 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-928 | mp-928 | HoIr2 | # generated using pymatgen
data_HoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35169666
_cell_length_b 5.35169666
_cell_length_c 5.35169666
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56844200
_cell_length_b 7.56844200
_cell_length_c 7.56844200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.0898035072722205,
2.1848210125261653,
5.351696659999999
],
[
1.5449017536361098,
1.0924105062630818,
2.675848329999999
],
[
3.08980350727222,
3.8234367719207896,
8.027544989999999
],
[
5.4071561377263855,
3.8234367719207896,
6.689620824999999
],
[
... | [
[
4.634705260908332,
0,
2.6758483299999996
],
[
1.5449017536361094,
4.369642025052331,
2.67584833
],
[
0,
0,
5.351696659999999
]
] | [
67,
67,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.835803 | 0 | 0 | 227 | 227 | [
"Ho",
"Ir"
] |
mp-20637 | mp-20637 | SmCuPb | # generated using pymatgen
data_SmCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66858097
_cell_length_b 4.66858097
_cell_length_c 7.53536400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001375
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66858097
_cell_length_b 4.66858097
_cell_length_c 7.53536400
_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,
0.04990671577200118
],
[
0,
0,
3.8175887157720005
],
[
-8.391184043496607e-16,
2.69540666649288,
5.1724923751560015
],
[
2.3342899998616433,
1.3477033332464396,
1.4048103751560008
],
[
2.3342899998616433,
1.3477033332464396,
5.84705... | [
[
4.668579999723287,
0,
1.3225010792606838e-15
],
[
-2.334289999861643,
4.043109999739318,
2.8586813707353725e-16
],
[
0,
0,
7.535364
]
] | [
62,
62,
29,
29,
82,
82
] | [
1,
1,
1
] | -0.404714 | 0 | 0 | 186 | 186 | [
"Cu",
"Pb",
"Sm"
] |
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