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-1077404 | mp-1077404 | YbSi2 | # generated using pymatgen
data_YbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40447351
_cell_length_b 7.40447351
_cell_length_c 7.40447351
_cell_angle_alpha 146.90844082
_cell_angle_beta 146.90844082
_cell_angle_gamma 47.49936966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21731200
_cell_length_b 4.21731200
_cell_length_c 13.55483201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7430709342456497,
3.0201807076442293,
2.501224927085755
],
[
1.842941840682269,
2.0134538050961526,
-1.2010118277534725
],
[
0.3102334576930905,
0.338936759734666,
1.0442659257426516
],
[
3.253046204811979,
1.345663662282742,
3.545490853149952
],
[... | [
[
4.042683653555508,
0,
-1.2010118274319264
],
[
-0.3567999721909696,
4.026907610192306,
-1.2010118280750186
],
[
0,
0,
7.404473510000001
]
] | [
70,
70,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.374119 | 0 | 0 | 141 | 141 | [
"Si",
"Yb"
] |
mp-1186203 | mp-1186203 | Nb2CrOs | # generated using pymatgen
data_Nb2CrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46073929
_cell_length_b 4.46073929
_cell_length_c 4.46073929
_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_Nb2CrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30843800
_cell_length_b 6.30843800
_cell_length_c 6.30843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.86311354479936,
2.7316337840212292,
6.691108935000001
],
[
1.2877045149331194,
0.9105445946737424,
2.2303696449999997
],
[
2.57540902986624,
1.8210891893474854,
4.46073929
],
[
0,
0,
0
]
] | [
[
3.86311354479936,
0,
2.2303696450000006
],
[
1.2877045149331192,
3.6421783786949726,
2.2303696450000006
],
[
0,
0,
4.46073929
]
] | [
41,
41,
24,
76
] | [
1,
1,
1
] | -0.162996 | 0 | 0.017391 | 225 | 225 | [
"Cr",
"Nb",
"Os"
] |
mp-20380 | mp-20380 | HoMnSi | # generated using pymatgen
data_HoMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07901700
_cell_length_b 6.94807900
_cell_length_c 7.58667700
_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_HoMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07901700
_cell_length_b 6.94807900
_cell_length_c 7.58667700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0197542499999999,
3.5538868238679995,
1.4013199353160004
],
[
3.0592627500000003,
3.394192176132,
6.185357064684
],
[
1.01975425,
0.079847323868,
2.392018564684
],
[
3.05926275,
6.868231676132,
5.194658435316001
],
[
3.05926275,
5.990647609... | [
[
4.079017,
0,
2.4976775563588197e-16
],
[
-4.2544713537864713e-16,
6.948079,
4.2544713537864713e-16
],
[
0,
0,
7.586677
]
] | [
67,
67,
67,
67,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.498136 | 0 | 0.043238 | 62 | 62 | [
"Ho",
"Mn",
"Si"
] |
mp-15638 | mp-15638 | CdRhF6 | # generated using pymatgen
data_CdRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75182013
_cell_length_b 5.75182013
_cell_length_c 5.75182005
_cell_angle_alpha 54.65502659
_cell_angle_beta 54.65502659
_cell_angle_gamma 54.65503097
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28104779
_cell_length_b 5.28104779
_cell_length_c 14.63155889
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2055488339972316,
2.1826181501185813,
5.3003132853858155
],
[
0,
0,
0
],
[
3.2964924284697283,
0.9683709251357111,
3.385447971739546
],
[
5.401758550157994,
2.712239174717455,
5.086911150701134
],
[
3.7821699980282237,
0.33331198294090864,
... | [
[
4.6916662622214345,
0,
2.4244032603858154
],
[
1.7194314057730284,
4.365236300237163,
2.4244032603858154
],
[
0,
0,
5.75182005
]
] | [
48,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.077349 | 0 | 0 | 148 | 148 | [
"Cd",
"F",
"Rh"
] |
mp-654 | mp-654 | Ce2Fe17 | # generated using pymatgen
data_Ce2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43143158
_cell_length_b 6.43143085
_cell_length_c 6.43143070
_cell_angle_alpha 81.84911513
_cell_angle_beta 81.84911524
_cell_angle_gamma 81.84911733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42600718
_cell_length_b 8.42600718
_cell_length_c 12.62049739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.445938736645688,
2.158924252503498,
2.821224650139129
],
[
4.7110769431874315,
4.158263702878146,
5.433908135838882
],
[
4.708342963197736,
4.155850537079189,
2.205077038960339
],
[
1.515250623183572,
4.155850537079189,
4.973416719244485
],
[
6... | [
[
6.366461382664832,
0,
0.9118509973505151
],
[
0.7905542971682874,
6.317187955381643,
0.911851088627496
],
[
0,
0,
6.4314307
]
] | [
58,
58,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.015364 | 0 | 0.041145 | 166 | 166 | [
"Ce",
"Fe"
] |
mp-1006058 | mp-1006058 | UCd2O5 | # generated using pymatgen
data_UCd2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36848616
_cell_length_b 6.36848616
_cell_length_c 8.21624359
_cell_angle_alpha 72.34881201
_cell_angle_beta 72.34881201
_cell_angle_gamma 49.98273681
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCd2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54442799
_cell_length_b 5.38113800
_cell_length_c 8.21624359
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.54482605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.108121795
],
[
0,
0,
0
],
[
0.20238998122653643,
3.6320664346553873,
4.316874224119058
],
[
2.8929589800106257,
1.8075528508615721,
6.076430193038266
],
[
-0.20238998122653637,
3.6320664346553873,
0.20875242911905864
],
[
... | [
[
5.381137997568176,
0,
3.2949967122460325e-16
],
[
-2.690568998784088,
5.439619285516961,
-1.9310609678426764
],
[
0,
0,
8.21624359
]
] | [
92,
92,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.509524 | 2.1089 | 0.020825 | 15 | 15 | [
"Cd",
"O",
"U"
] |
mp-1184401 | mp-1184401 | Gd3Ga | # generated using pymatgen
data_Gd3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76395700
_cell_length_b 4.76395700
_cell_length_c 4.76395700
_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_Gd3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76395700
_cell_length_b 4.76395700
_cell_length_c 4.76395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-1.458541172831407e-16,
2.3819785,
2.3819785
],
[
2.3819785,
0,
2.3819785
],
[
2.3819785,
2.3819785,
2.917082345662814e-16
],
[
0,
0,
0
]
] | [
[
4.763957,
0,
2.917082345662814e-16
],
[
-2.917082345662814e-16,
4.763957,
2.917082345662814e-16
],
[
0,
0,
4.763957
]
] | [
64,
64,
64,
31
] | [
1,
1,
1
] | -0.278525 | 0 | 0.041033 | 221 | 221 | [
"Ga",
"Gd"
] |
mp-1103217 | mp-1103217 | HoAsSe | # generated using pymatgen
data_HoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89924600
_cell_length_b 3.91757900
_cell_length_c 17.52312400
_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_HoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89924600
_cell_length_b 3.91757900
_cell_length_c 17.52312400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9244345000000003,
0.9422913592909999,
15.0847812954
],
[
2.9244345000000003,
1.016498140709,
6.3232192954
],
[
0.9748114999999998,
2.975287640709,
2.4383427046
],
[
0.9748114999999998,
2.901080859291,
11.1999047046
],
[
0.9748115,
0.8597871... | [
[
3.899246,
0,
2.38759956649406e-16
],
[
-2.3988252913784445e-16,
3.917579,
2.3988252913784445e-16
],
[
0,
0,
17.523124
]
] | [
67,
67,
67,
67,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.579267 | 0.2134 | 0.00045 | 62 | 62 | [
"As",
"Ho",
"Se"
] |
mp-1096995 | mp-1096995 | HfSO | # generated using pymatgen
data_HfSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57654100
_cell_length_b 3.57654100
_cell_length_c 6.36312200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57654100
_cell_length_b 3.57654100
_cell_length_c 6.36312200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
1.7882705,
0,
1.250238936804
],
[
-1.0949998719173185e-16,
1.7882705,
5.112883063196
],
[
1.7882705,
0,
3.992216379678
],
[
-1.0949998719173185e-16,
1.7882705,
2.370905620322
],
[
0,
0,
0
],
[
1.7882705,
1.7882705,
2.18999... | [
[
3.576541,
0,
2.189999743834637e-16
],
[
-2.189999743834637e-16,
3.576541,
2.189999743834637e-16
],
[
0,
0,
6.363122
]
] | [
72,
72,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.905249 | 1.5441 | 0.060834 | 129 | 129 | [
"Hf",
"O",
"S"
] |
mp-1594 | mp-1594 | Ni2Ge | # generated using pymatgen
data_Ni2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00882090
_cell_length_b 4.00882090
_cell_length_c 5.09322700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00882090
_cell_length_b 4.00882090
_cell_length_c 5.09322700
_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,
2.5466135
],
[
0,
0,
0
],
[
2.0044099991857824,
1.1572469996332229,
3.8199202500000005
],
[
-1.4884575038912627e-16,
2.3144939992664457,
1.2733067500000004
],
[
2.0044099991857824,
1.1572469996332229,
1.2733067500000008
],
[
... | [
[
4.008819998371564,
0,
1.1356062817221603e-15
],
[
-2.004409999185781,
3.471740998899668,
2.4546948417700056e-16
],
[
0,
0,
5.093227
]
] | [
28,
28,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.274763 | 0 | 0.029191 | 194 | 194 | [
"Ni",
"Ge"
] |
mp-557523 | mp-557523 | VS2 | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18814786
_cell_length_b 3.18814786
_cell_length_c 22.83869600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999714
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18814786
_cell_length_b 3.18814786
_cell_length_c 22.83869600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0,
0,
0
],
[
0,
0,
11.419348
],
[
1.594073998910038,
0.9203389993319214,
1.4698756358639993
],
[
1.594073998910038,
0.9203389993319214,
9.949472364136
],
[
3.004455951360622e-17,
1.840677998663843,
21.368820364136
],
[
3.004455951... | [
[
3.1881479978200753,
0,
9.031288246554082e-16
],
[
-1.594073998910037,
2.7610169979957644,
1.952177535978742e-16
],
[
0,
0,
22.838696
]
] | [
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.182604 | 0 | 0.019014 | 194 | 194 | [
"V",
"S"
] |
mp-7159 | mp-7159 | La3TlC | # generated using pymatgen
data_La3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24903700
_cell_length_b 5.24903700
_cell_length_c 5.24903700
_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_La3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24903700
_cell_length_b 5.24903700
_cell_length_c 5.24903700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6245185,
0,
2.6245185
],
[
-1.6070540901640066e-16,
2.6245185,
2.6245185
],
[
2.6245185,
2.6245185,
3.214108180328013e-16
],
[
0,
0,
0
],
[
2.6245185,
2.6245185,
2.6245185000000006
]
] | [
[
5.249037,
0,
3.214108180328013e-16
],
[
-3.214108180328013e-16,
5.249037,
3.214108180328013e-16
],
[
0,
0,
5.249037
]
] | [
57,
57,
57,
81,
6
] | [
1,
1,
1
] | -0.291667 | 0 | 0 | 221 | 221 | [
"La",
"Tl",
"C"
] |
mp-1114610 | mp-1114610 | Rb2TlSbI6 | # generated using pymatgen
data_Rb2TlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95424449
_cell_length_b 8.95424449
_cell_length_c 8.95424449
_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_Rb2TlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66321400
_cell_length_b 12.66321400
_cell_length_c 12.66321400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5848677333456114,
1.827777502718981,
4.477122245
],
[
7.7546032000368355,
5.483332508156948,
13.431366735000003
],
[
5.169735466691224,
3.6555550054379653,
8.95424449
],
[
0,
0,
0
],
[
3.8213288741205527,
5.562489896244701,
6.6187357624... | [
[
7.7546032000368355,
0,
4.477122245000001
],
[
2.5848677333456123,
7.311110010875931,
4.477122245000001
],
[
0,
0,
8.95424449
]
] | [
37,
37,
81,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.073251 | 0.8696 | 0.05042 | 225 | 225 | [
"I",
"Rb",
"Sb",
"Tl"
] |
mp-975184 | mp-975184 | NdMgTl2 | # generated using pymatgen
data_NdMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36973637
_cell_length_b 5.36973637
_cell_length_c 5.36973637
_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_NdMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59395400
_cell_length_b 7.59395400
_cell_length_c 7.59395400
_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
],
[
3.1002187386968245,
2.1921856932941304,
5.36973637
],
[
4.650328108045236,
3.288278539941195,
8.054604555000001
],
[
1.550109369348412,
1.0960928466470647,
2.684868185
]
] | [
[
4.650328108045236,
0,
2.6848681850000005
],
[
1.550109369348412,
4.384371386588259,
2.6848681850000005
],
[
0,
0,
5.36973637
]
] | [
60,
12,
81,
81
] | [
1,
1,
1
] | -0.250815 | 0 | 0.045492 | 225 | 225 | [
"Mg",
"Nd",
"Tl"
] |
mp-30618 | mp-30618 | DySnPd | # generated using pymatgen
data_DySnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63434800
_cell_length_b 7.22946600
_cell_length_c 8.01071200
_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_DySnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63434800
_cell_length_b 7.22946600
_cell_length_c 8.01071200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1585869999999998,
3.5509907982780002,
1.6522654249840003
],
[
3.475761,
3.678475201722,
6.358446575016
],
[
1.1585869999999996,
7.165723798278001,
2.353090575016
],
[
3.4757610000000003,
0.063742201722,
5.657621424984001
],
[
1.1585869999999998... | [
[
4.634348,
0,
2.8377197221674693e-16
],
[
-4.42677119822231e-16,
7.229466,
4.42677119822231e-16
],
[
0,
0,
8.010712
]
] | [
66,
66,
66,
66,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.919527 | 0 | 0 | 62 | 62 | [
"Dy",
"Pd",
"Sn"
] |
mp-1018009 | mp-1018009 | Li2MgSi | # generated using pymatgen
data_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50393786
_cell_length_b 4.50393786
_cell_length_c 4.50393786
_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_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36953001
_cell_length_b 6.36953001
_cell_length_c 6.36953001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.600349735884347,
1.8387249317004686,
4.50393786
],
[
3.90052460382652,
2.7580873975507036,
6.75590679
],
[
1.3001748679421716,
0.9193624658502343,
2.2519689299999985
],
[
0,
0,
0
]
] | [
[
3.90052460382652,
0,
2.2519689300000003
],
[
1.3001748679421736,
3.677449863400939,
2.2519689300000003
],
[
0,
0,
4.50393786
]
] | [
3,
3,
12,
14
] | [
1,
1,
1
] | -0.21796 | 0.1001 | 0.010144 | 216 | 216 | [
"Li",
"Mg",
"Si"
] |
mp-1094434 | mp-1094434 | Mg5Zn | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21946164
_cell_length_b 8.21946164
_cell_length_c 5.02660200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.87657103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15407400
_cell_length_b 16.13350600
_cell_length_c 5.02660200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0016189332900202412,
2.513301,
0.00828105806867008
],
[
1.0197174804300395,
2.513301,
5.215989887374967
],
[
2.0727608419315007,
2.513301,
2.3829844276128243
],
[
1.3585079045080508,
5.026602,
6.948947750552071
],
[
0.3637461414473037,
5.02... | [
[
3.0954747419117097,
0,
-0.605160242391805
],
[
8.083392527109879e-16,
5.026602,
3.0779060249438416e-16
],
[
0,
0,
8.21946164
]
] | [
12,
12,
12,
12,
12,
30
] | [
1,
1,
1
] | -0.029673 | 0 | 0.024101 | 38 | 38 | [
"Mg",
"Zn"
] |
mp-1114507 | mp-1114507 | RbTlF3 | # generated using pymatgen
data_RbTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82286343
_cell_length_b 6.82286343
_cell_length_c 6.82286343
_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_RbTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64898600
_cell_length_b 9.64898600
_cell_length_c 9.64898600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9695910189772772,
1.392711165682956,
3.4114317150000004
],
[
5.908773056931829,
4.178133497048863,
10.234295145
],
[
3.9391820379545535,
2.78542233136591,
6.82286343
],
[
0,
0,
0
],
[
2.870312566229851,
4.297032034685549,
4.971527198313... | [
[
5.908773056931831,
0,
3.411431714999999
],
[
1.9695910189772752,
5.570844662731817,
3.4114317150000004
],
[
0,
0,
6.82286343
]
] | [
37,
37,
81,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.481544 | 2.1049 | 0 | 225 | 225 | [
"F",
"Rb",
"Tl"
] |
mp-862612 | mp-862612 | ScPaTc2 | # generated using pymatgen
data_ScPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72436850
_cell_length_b 4.72436850
_cell_length_c 4.72436850
_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_ScPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68126601
_cell_length_b 6.68126601
_cell_length_c 6.68126601
_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
],
[
2.7276154252259897,
1.9287153636463243,
4.724368500000001
],
[
1.3638077126129944,
0.9643576818231624,
2.3621842500000003
],
[
4.091423137838984,
2.893073045469487,
7.08655275
]
] | [
[
4.091423137838984,
0,
2.36218425
],
[
1.3638077126129944,
3.8574307272926496,
2.3621842500000003
],
[
0,
0,
4.7243685
]
] | [
21,
91,
43,
43
] | [
1,
1,
1
] | -0.343289 | 0 | 0 | 225 | 225 | [
"Pa",
"Sc",
"Tc"
] |
mp-1030327 | mp-1030327 | Te6Mo3WSe2 | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49676720
_cell_length_b 3.49676720
_cell_length_c 39.64073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998494
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49676720
_cell_length_b 3.49676720
_cell_length_c 39.64073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.7483839979877263,
1.0094296655139416,
26.635479926904
],
[
8.788667570735199e-16,
2.0188593310278837,
37.752168246056
],
[
8.788667570735199e-16,
2.0188593310278837,
22.857202837787998
],
[
8.788667570735199e-16,
2.0188593310278837,
34.082863529208
]... | [
[
3.496767995975451,
0,
9.905537548624745e-16
],
[
-1.7483839979877245,
3.028288996541826,
2.141152379421726e-16
],
[
0,
0,
39.640732
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
42,
74,
34,
34
] | [
1,
1,
1
] | -0.61325 | 0.9231 | 0.046642 | 156 | 156 | [
"Mo",
"Se",
"Te",
"W"
] |
mp-3861 | mp-3861 | Al(MoS2)4 | # generated using pymatgen
data_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93850933
_cell_length_b 6.93850933
_cell_length_c 6.93850933
_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_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81253400
_cell_length_b 9.81253400
_cell_length_c 9.81253400
_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
],
[
5.646434919812851,
2.252635647846003,
6.93850933
],
[
3.1857138931942615,
2.2526356478460015,
8.359207277118813
],
[
4.005954235400457,
4.572625680553106,
6.938509329999999
],
[
3.1857138931942615,
2.2526356478460015,
5.51781... | [
[
6.008925344175345,
0,
3.469254664999999
],
[
2.0029751147251136,
5.665269144680127,
3.4692546649999985
],
[
0,
0,
6.938509329999999
]
] | [
13,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.139113 | 0 | 0.027646 | 216 | 216 | [
"Al",
"Mo",
"S"
] |
mp-48 | mp-48 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46772428
_cell_length_b 2.46772428
_cell_length_c 8.68503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000758
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46772428
_cell_length_b 2.46772428
_cell_length_c 8.68503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
[
0,
0,
2.1712595
],
[
0,
0,
6.513778500000001
],
[
1.233861998634364,
0.7123706658777152,
2.1712595000000006
],
[
-1.5429546504063695e-16,
1.4247413317554307,
6.513778500000001
]
] | [
[
2.467723997268728,
0,
6.990493147592668e-16
],
[
-1.233861998634364,
2.1371119976331454,
1.5110453203401037e-16
],
[
0,
0,
8.685038
]
] | [
6,
6,
6,
6
] | [
1,
1,
1
] | 0.006484 | 0 | 0.006484 | 194 | 194 | [
"C"
] |
mp-6457 | mp-6457 | La2MgTiO6 | # generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65929000
_cell_length_b 5.58452000
_cell_length_c 9.68659196
_cell_angle_alpha 54.88911319
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58452000
_cell_length_b 5.65929000
_cell_length_c 9.68659196
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.11088681
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8392386434796357,
2.60714435436,
5.942516337551431
],
[
5.537529781441548,
5.436789354359999,
5.957461737386701
],
[
2.7452736398011535,
3.0521456456400005,
1.9908023790739908
],
[
0.046982501839241284,
0.22250064564,
1.9758569792387202
],
[
-1... | [
[
5.584512283280789,
0,
0.009283764645152045
],
[
-3.4653156919733126e-16,
5.65929,
3.4653156919733126e-16
],
[
0,
0,
7.9240349519802695
]
] | [
57,
57,
57,
57,
12,
12,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.686141 | 3.1118 | 0.008076 | 14 | 14 | [
"La",
"Mg",
"O",
"Ti"
] |
mp-1095495 | mp-1095495 | YZn2 | # generated using pymatgen
data_YZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52877559
_cell_length_b 5.52877559
_cell_length_c 8.68538300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999515
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52877559
_cell_length_b 5.52877559
_cell_length_c 8.68538300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.7643879976509775,
1.5960199985875658,
4.851741797630002
],
[
9.16466458191433e-16,
3.1920399971751316,
3.8336412023700004
],
[
9.16466458191433e-16,
3.1920399971751316,
0.5090502976300021
],
[
2.7643879976509775,
1.5960199985875658,
8.17633270237
],
... | [
[
5.528775995301953,
0,
1.566174772888282e-15
],
[
-2.7643879976509758,
4.788059995762698,
3.38539866474876e-16
],
[
0,
0,
8.685383
]
] | [
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.342972 | 0 | 0.030307 | 194 | 194 | [
"Y",
"Zn"
] |
mp-1263 | mp-1263 | URu3 | # generated using pymatgen
data_URu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00113200
_cell_length_b 4.00113200
_cell_length_c 4.00113200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UR... | # generated using pymatgen
data_URu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00113200
_cell_length_b 4.00113200
_cell_length_c 4.00113200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UR... | [
[
0,
0,
0
],
[
-1.224993374191512e-16,
2.000566,
2.000566
],
[
2.000566,
2.000566,
2.449986748383024e-16
],
[
2.000566,
0,
2.000566
]
] | [
[
4.001132,
0,
2.449986748383024e-16
],
[
-2.449986748383024e-16,
4.001132,
2.449986748383024e-16
],
[
0,
0,
4.001132
]
] | [
92,
44,
44,
44
] | [
1,
1,
1
] | -0.327058 | 0 | 0 | 221 | 221 | [
"U",
"Ru"
] |
mp-1112602 | mp-1112602 | Cs3SbF6 | # generated using pymatgen
data_Cs3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14396628
_cell_length_b 7.14396628
_cell_length_c 7.14396628
_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_Cs3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10309400
_cell_length_b 10.10309400
_cell_length_c 10.10309400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.062285427419805,
1.4582560104707425,
3.5719831400000017
],
[
6.186856282259414,
4.3747680314122235,
10.71594942
],
[
4.124570854839609,
2.9165120209414823,
7.14396628
],
[
0,
0,
0
],
[
2.9659582788608887,
4.555037639426616,
5.1371904321... | [
[
6.186856282259414,
0,
3.571983140000001
],
[
2.0622854274198046,
5.833024041882965,
3.5719831400000004
],
[
0,
0,
7.143966279999999
]
] | [
55,
55,
55,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.848104 | 3.886 | 0.056685 | 225 | 225 | [
"Cs",
"F",
"Sb"
] |
mp-973225 | mp-973225 | Na2CrH2F8 | # generated using pymatgen
data_Na2CrH2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48001679
_cell_length_b 5.48001679
_cell_length_c 5.48620687
_cell_angle_alpha 73.79603483
_cell_angle_beta 73.79603483
_cell_angle_gamma 94.58549874
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2CrH2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43367199
_cell_length_b 8.05374799
_cell_length_c 5.48620687
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.29507394
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7166550777291173,
3.824108373746617,
1.2138633057167911
],
[
3.6450314435447044,
1.3605679439720513,
1.213863305716791
],
[
0,
0,
0
],
[
2.852224581797026,
3.3903998304168157,
-0.8047813327247527
],
[
1.5094619394767952,
1.7942764873018524,... | [
[
5.262319701963362,
0,
-1.5292401292832096
],
[
-0.9006331806895401,
5.184676317718668,
-1.5292401292832096
],
[
0,
0,
5.48620687
]
] | [
11,
11,
24,
1,
1,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.567298 | 1.5919 | 0 | 12 | 12 | [
"Cr",
"F",
"H",
"Na"
] |
mp-11771 | mp-11771 | CoCu2SnSe4 | # generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93708364
_cell_length_b 6.93708364
_cell_length_c 6.93708364
_cell_angle_alpha 131.45104289
_cell_angle_beta 131.45104289
_cell_angle_gamma 71.09743917
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70378600
_cell_length_b 5.70378600
_cell_length_c 11.28831999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.635247171031644,
1.2727049626124642,
1.1236677778180217
],
[
0.5067530192424305,
3.8181148878373925,
1.123667778433172
],
[
2.071000095137037,
2.5454099252249285,
-2.344874041874402
],
[
1.4952537846885605,
1.8377757843726974,
... | [
[
5.199494246926251,
0,
-2.344874042489553
],
[
-1.0574940566521762,
5.090819850449857,
-2.3448740412592533
],
[
0,
0,
6.93708364
]
] | [
27,
29,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.469306 | 0 | 0.05558 | 121 | 121 | [
"Co",
"Cu",
"Sn",
"Se"
] |
mp-9854 | mp-9854 | YP5 | # generated using pymatgen
data_YP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43815400
_cell_length_b 4.95878800
_cell_length_c 5.36517008
_cell_angle_alpha 77.87722960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP5... | # generated using pymatgen
data_YP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95878800
_cell_length_b 9.43815400
_cell_length_c 5.36517008
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.12277040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP... | [
[
-0.3730338569068745,
1.816903331647675,
7.078615500000001
],
[
4.205097857256574,
3.4286226682820975,
2.3595385000000006
],
[
0.36672868374401085,
4.680199926339341,
7.078615500000001
],
[
3.465335316605688,
0.5653260735904313,
2.3595385000000006
],
... | [
[
4.958788,
0,
3.0363819259251526e-16
],
[
-1.126723999650301,
5.2455259999297725,
3.2852191826765747e-16
],
[
0,
0,
9.438154
]
] | [
39,
39,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.539498 | 0.188 | 0.002374 | 11 | 11 | [
"P",
"Y"
] |
mp-241 | mp-241 | CdF2 | # generated using pymatgen
data_CdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88382642
_cell_length_b 3.88382642
_cell_length_c 3.88382642
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49256000
_cell_length_b 5.49256000
_cell_length_c 5.49256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
0,
0,
0
],
[
3.3634923436091717,
2.378348244635078,
5.825739629999999
],
[
1.1211641145363893,
0.7927827482116931,
1.941913209999999
]
] | [
[
3.3634923436091713,
0,
1.9419132099999996
],
[
1.121164114536391,
3.17113099284677,
1.9419132099999994
],
[
0,
0,
3.88382642
]
] | [
48,
9,
9
] | [
1,
1,
1
] | -2.480709 | 3.0701 | 0 | 225 | 225 | [
"Cd",
"F"
] |
mp-1205712 | mp-1205712 | YSiRu2C | # generated using pymatgen
data_YSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87858025
_cell_length_b 5.87858025
_cell_length_c 7.16478500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.13778147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81438800
_cell_length_b 11.12120799
_cell_length_c 7.16478500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.8637477218520736e-16,
5.046437187426111,
5.373588750000001
],
[
1.9071939987803035,
0.5141668091471422,
1.7911962500000007
],
[
1.9071939987803037,
2.581310223665256,
5.3735887500000015
],
[
-2.399516264376078e-16,
2.979293772907998,
1.791196250000000... | [
[
3.814387997560607,
0,
1.0805281785450602e-15
],
[
-1.907193998780304,
5.560603996573254,
3.599592243346673e-16
],
[
0,
0,
7.164785
]
] | [
39,
39,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.601598 | 0 | 0 | 63 | 63 | [
"C",
"Ru",
"Si",
"Y"
] |
mp-559767 | mp-559767 | LiAsO3 | # generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08408325
_cell_length_b 7.08408325
_cell_length_c 5.35774690
_cell_angle_alpha 74.47177152
_cell_angle_beta 74.47177152
_cell_angle_gamma 84.99782193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44605000
_cell_length_b 9.57167600
_cell_length_c 5.35774690
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.29095381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7071097209709336,
5.380584792535207,
2.3444575989333387
],
[
1.4968900224292254,
0.7837655000643133,
6.70003471544332
],
[
4.251794107454462,
1.4439656891079953,
6.791651519428892
],
[
5.462013805996169,
6.040784981578889,
2.4360744029189103
],
[
... | [
[
5.162182029919063,
0,
1.4343390583959954
],
[
1.7967217985063313,
6.824550481643202,
0.6176868099662365
],
[
0,
0,
7.084083249999999
]
] | [
3,
3,
3,
3,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.951061 | 2.9619 | 0.035775 | 15 | 15 | [
"As",
"Li",
"O"
] |
mp-20804 | mp-20804 | Rb(InAu2)2 | # generated using pymatgen
data_Rb(InAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67224775
_cell_length_b 7.67224775
_cell_length_c 7.67224775
_cell_angle_alpha 107.59292959
_cell_angle_beta 107.59292959
_cell_angle_gamma 113.29687910
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb(InAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06331000
_cell_length_b 9.06331000
_cell_length_c 8.43601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8487188380156938,
1.5437574316239724,
6.5127706280541355
],
[
2.5461565140470785,
4.631272294871917,
4.193816384162409
],
[
-0.37103473830303607,
2.2143471348322454,
2.6766467530767124
],
[
4.136746147192593,
0.8731677284156982,
4.190590276290618
],
... | [
[
7.313401175569721,
0,
-2.318954243995676
],
[
-3.9185258235069496,
6.1750297264958895,
-2.318954243787779
],
[
0,
0,
7.67224775
]
] | [
37,
37,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.266655 | 0 | 0 | 140 | 140 | [
"Au",
"In",
"Rb"
] |
mp-1221088 | mp-1221088 | NaCe2Se3 | # generated using pymatgen
data_NaCe2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41138862
_cell_length_b 7.41138862
_cell_length_c 7.41138862
_cell_angle_alpha 146.84368047
_cell_angle_beta 132.42051436
_cell_angle_gamma 59.21964934
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaCe2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22928000
_cell_length_b 5.97923400
_cell_length_c 12.88707401
_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
],
[
1.1175870404719073,
1.8173380848842413,
3.75409739708072
],
[
2.2178664129738843,
3.6065317094059113,
0.038667819901340675
],
[
3.69446411371723,
2.7119348971450763,
4.998721384854076
],
[
0.7411519713596683,
4.500938686223946,
... | [
[
4.053474773988667,
0,
-1.2067110672739088
],
[
-0.7180213205428754,
5.423869794290153,
-2.411912335744031
],
[
0,
0,
7.41138862
]
] | [
11,
58,
58,
34,
34,
34
] | [
1,
1,
1
] | -1.911218 | 0 | 0.01923 | 71 | 71 | [
"Ce",
"Na",
"Se"
] |
mp-19412 | mp-19412 | VAg3O4 | # generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13369185
_cell_length_b 6.13369185
_cell_length_c 6.13369185
_cell_angle_alpha 131.18724524
_cell_angle_beta 131.18724524
_cell_angle_gamma 71.51575403
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06895400
_cell_length_b 5.06895400
_cell_length_c 9.95490400
_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
],
[
1.8327912133954924,
2.2585404205262734,
4.039170698230831
],
[
0.4411965805270807,
3.387810630789411,
0.9723247731572826
],
[
3.224385846263904,
1.1292702102631367,
0.9723247733043805
],
[
3.123802091713084,
0.4470193541922419,
... | [
[
4.615980479132316,
0,
-2.0945211516220703
],
[
-0.9503980523413309,
4.517080841052548,
-2.0945211519162665
],
[
0,
0,
6.13369185
]
] | [
23,
47,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.215224 | 0.5961 | 0.030719 | 121 | 121 | [
"V",
"Ag",
"O"
] |
mp-2120 | mp-2120 | HoAg2 | # generated using pymatgen
data_HoAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31736438
_cell_length_b 5.31736438
_cell_length_c 5.31736438
_cell_angle_alpha 138.77527853
_cell_angle_beta 138.77527853
_cell_angle_gamma 59.71767411
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74388800
_cell_length_b 3.74388800
_cell_length_c 9.22301800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
0.9962388208208467,
1.1487269826530648,
2.6487152622713226
],
[
2.0122463980146628,
2.320248603885273,
0.03262563693229135
]
] | [
[
3.504217803919038,
0,
-1.3180117401344316
],
[
-0.4957325850835293,
3.468975586538338,
-1.318011740661955
],
[
0,
0,
5.31736438
]
] | [
67,
47,
47
] | [
1,
1,
1
] | -0.327508 | 0 | 0 | 139 | 139 | [
"Ho",
"Ag"
] |
mp-569434 | mp-569434 | Yb2(ZnGe)3 | # generated using pymatgen
data_Yb2(ZnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23080055
_cell_length_b 8.23080055
_cell_length_c 11.62030818
_cell_angle_alpha 54.80151119
_cell_angle_beta 54.80151119
_cell_angle_gamma 30.35857007
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb2(ZnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.88727599
_cell_length_b 4.31031000
_cell_length_c 11.62030818
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.67305449
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.863958645872162,
6.119154074266698,
2.4305445746619903
],
[
2.246596533693068,
1.7788419507195863,
9.465380258804291
],
[
1.3724647484950907,
1.1392306406320967,
3.648922157348058
],
[
4.738090431070139,
6.758765384354188,
8.247002676118226
],
[
... | [
[
4.2007197472096705,
0,
0.9657773497587845
],
[
1.9098354323555597,
7.897996024986284,
1.3115887711094525
],
[
0,
0,
9.618558712598047
]
] | [
70,
70,
70,
70,
30,
30,
30,
30,
30,
30,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.4687 | 0 | 0 | 12 | 12 | [
"Ge",
"Yb",
"Zn"
] |
mp-1226922 | mp-1226922 | Ce2NiGe3 | # generated using pymatgen
data_Ce2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24044021
_cell_length_b 4.24044021
_cell_length_c 7.92568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000320
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24044021
_cell_length_b 4.24044021
_cell_length_c 7.92568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2649363874968553e-16,
2.448219336197822,
6.059553057648
],
[
2.2649363874968553e-16,
2.448219336197822,
1.8661349423520002
],
[
0,
0,
0
],
[
0,
0,
3.962844
],
[
2.1202200024492295,
1.224109668098911,
7.925688000000001
],
[
2.120... | [
[
4.240440004898458,
0,
1.2012188895447401e-15
],
[
-2.120220002449229,
3.672329004296733,
2.596520765076115e-16
],
[
0,
0,
7.925688
]
] | [
58,
58,
28,
32,
32,
32
] | [
1,
1,
1
] | -0.664457 | 0 | 0.054661 | 187 | 187 | [
"Ce",
"Ge",
"Ni"
] |
mp-182 | mp-182 | SrGa2 | # generated using pymatgen
data_SrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35688380
_cell_length_b 4.35688380
_cell_length_c 4.82402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999704
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35688380
_cell_length_b 4.35688380
_cell_length_c 4.82402300
_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
],
[
2.1784419974643274,
1.2577239986219406,
2.412011500000001
],
[
2.0883724398203137e-16,
2.515447997243882,
2.4120115000000006
]
] | [
[
4.356883994928654,
0,
1.2342047872904106e-15
],
[
-2.1784419974643265,
3.7731719958658227,
2.667821899963479e-16
],
[
0,
0,
4.824023
]
] | [
38,
31,
31
] | [
1,
1,
1
] | -0.500129 | 0 | 0 | 191 | 191 | [
"Sr",
"Ga"
] |
mp-1105510 | mp-1105510 | Mn2CrSbO6 | # generated using pymatgen
data_Mn2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30654247
_cell_length_b 5.45684504
_cell_length_c 7.68554612
_cell_angle_alpha 89.90213651
_cell_angle_beta 90.27289406
_cell_angle_gamma 89.98542280
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30654247
_cell_length_b 5.45684504
_cell_length_c 9.31871861
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.43852345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.243859637473682,
5.1707076495775155,
1.9228792568493307
],
[
0.06390674662278614,
0.28592188263065127,
5.746859312938601
],
[
2.5911980016692806,
3.012348583170099,
5.772476296659374
],
[
2.71683908036225,
2.4445374203719923,
1.897192252281071
],
[... | [
[
5.306482280085261,
0,
-0.025274434807350747
],
[
0.0014327399591685507,
5.456836892010063,
0.00932050571404514
],
[
0,
0,
7.68554612
]
] | [
25,
25,
25,
25,
24,
24,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.078288 | 1.3894 | 0.02793 | 14 | 14 | [
"Cr",
"Mn",
"O",
"Sb"
] |
mp-1113554 | mp-1113554 | Cs2InAgBr6 | # generated using pymatgen
data_Cs2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93656368
_cell_length_b 7.93656368
_cell_length_c 7.93656368
_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_Cs2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22399599
_cell_length_b 11.22399599
_cell_length_c 11.22399599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2910885885443006,
1.620044277258795,
3.9682818399999995
],
[
6.87326576563291,
4.8601328317763794,
11.904845519999999
],
[
0,
0,
0
],
[
4.582177177088607,
3.240088554517587,
7.93656368
],
[
3.4091627306398067,
4.898981493545045,
5.90484... | [
[
6.873265765632911,
0,
3.968281839999999
],
[
2.291088588544302,
6.480177109035171,
3.9682818399999986
],
[
0,
0,
7.936563679999999
]
] | [
55,
55,
49,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.477185 | 0.2597 | 0 | 225 | 225 | [
"Ag",
"Br",
"Cs",
"In"
] |
mp-981382 | mp-981382 | MgHg5 | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45220365
_cell_length_b 6.45220365
_cell_length_c 6.45220335
_cell_angle_alpha 51.52691670
_cell_angle_beta 51.52691670
_cell_angle_gamma 51.52691135
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60898821
_cell_length_b 5.60898821
_cell_length_c 16.74204669
_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
],
[
4.560193555375909,
0.7359251838026195,
5.664086459177877
],
[
1.765559748592183,
2.3325679359829463,
4.829686166792998
],
[
4.157485373501493,
3.929210688163274,
6.498486751562756
],
[
4.625973675335929,
3.087900085012943,
3.... | [
[
5.051433583338725,
0,
2.437984784177878
],
[
1.9373922016409977,
4.665135871965892,
2.437984784177878
],
[
0,
0,
6.45220335
]
] | [
12,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.029474 | 0 | 0.042287 | 155 | 155 | [
"Mg",
"Hg"
] |
mp-632291 | mp-632291 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15596212
_cell_length_b 3.15596212
_cell_length_c 3.15596212
_cell_angle_alpha 115.22485747
_cell_angle_beta 115.22485747
_cell_angle_gamma 98.49113516
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38094200
_cell_length_b 3.38094200
_cell_length_c 4.12054001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
1.304063535978287,
2.3757805030040497,
1.100101189443264
],
[
-0.15533163265349126,
0.23794005059707873,
0.24488088658663512
]
] | [
[
2.855016658127798,
0,
-1.3449820760724256
],
[
-1.7062847548030018,
2.6137205536011283,
-0.46599796789767545
],
[
0,
0,
3.15596212
]
] | [
1,
1
] | [
1,
1,
1
] | 0.001386 | 9.0012 | 0.001386 | 139 | 139 | [
"H"
] |
mp-1029776 | mp-1029776 | Li2GeN2 | # generated using pymatgen
data_Li2GeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68407100
_cell_length_b 5.54928800
_cell_length_c 5.60542128
_cell_angle_alpha 87.66272853
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2GeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54928800
_cell_length_b 6.68407100
_cell_length_c 5.60542128
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.33727147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.960302298624477,
1.7730711667440793,
2.6920964881730005
],
[
3.1350307010453555,
3.8276868376089825,
6.034131988173001
],
[
0.36038670104535475,
3.8276868376089825,
3.9919745118270007
],
[
2.185658298624477,
1.7730711667440795,
0.6499390118270004
],
... | [
[
5.549288000000001,
0,
3.3979588933734093e-16
],
[
-0.22859900033016803,
5.600758004353062,
3.4323306142122295e-16
],
[
0,
0,
6.684071
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.568955 | 2.7095 | 0.002614 | 14 | 14 | [
"Li",
"Ge",
"N"
] |
mp-6468 | mp-6468 | BaNd2ZnO5 | # generated using pymatgen
data_BaNd2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58512763
_cell_length_b 7.58512763
_cell_length_c 7.58512763
_cell_angle_alpha 126.54970164
_cell_angle_beta 126.54970164
_cell_angle_gamma 78.98653104
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaNd2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82223200
_cell_length_b 6.82223200
_cell_length_c 11.70687600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.137173266344155,
1.473596262885205,
2.258547126689977
],
[
3.411519799032465,
4.420788788655615,
-0.8094862499300679
],
[
0.7101816678662551,
4.868349445619109,
4.051182704644919
],
[
0.5572056122404175,
1.9211569198486989,
6.051110941640921
],
[
... | [
[
6.093440791240514,
0,
-3.0680333762970142
],
[
-1.544747725863894,
5.894385051540819,
-3.068033376943076
],
[
0,
0,
7.58512763
]
] | [
56,
56,
60,
60,
60,
60,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.139616 | 3.1388 | 0.012544 | 140 | 140 | [
"Ba",
"Nd",
"O",
"Zn"
] |
mp-365 | mp-365 | MgB4 | # generated using pymatgen
data_MgB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39731000
_cell_length_b 5.48792200
_cell_length_c 7.42380600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39731000
_cell_length_b 5.48792200
_cell_length_c 7.42380600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
3.2979825,
2.4942166456240003,
4.734792109710001
],
[
1.0993274999999998,
2.993705354376,
2.6890138902900005
],
[
3.2979824999999994,
5.238177645624,
6.40091689029
],
[
1.0993275,
0.249744354376,
1.02288910971
],
[
3.2979824999999994,
4.26787... | [
[
4.39731,
0,
2.692575808179324e-16
],
[
-3.3603830556351706e-16,
5.487922,
3.3603830556351706e-16
],
[
0,
0,
7.423806
]
] | [
12,
12,
12,
12,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.138833 | 0.365 | 0 | 62 | 62 | [
"Mg",
"B"
] |
mp-20803 | mp-20803 | USbAs | # generated using pymatgen
data_USbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13758900
_cell_length_b 4.13758900
_cell_length_c 8.37903700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_USbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13758900
_cell_length_b 4.13758900
_cell_length_c 8.37903700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
-1.2667712812593245e-16,
2.0687945,
5.843573919948001
],
[
2.0687945,
0,
2.535463080052
],
[
2.0687945,
2.0687945,
2.533542562518649e-16
],
[
0,
0,
0
],
[
-1.2667712812593245e-16,
2.0687945,
2.9792503957200003
],
[
2.0687945,
... | [
[
4.137589,
0,
2.533542562518649e-16
],
[
-2.533542562518649e-16,
4.137589,
2.533542562518649e-16
],
[
0,
0,
8.379037
]
] | [
92,
92,
51,
51,
33,
33
] | [
1,
1,
1
] | -0.570307 | 0 | 0 | 129 | 129 | [
"As",
"Sb",
"U"
] |
mp-1207932 | mp-1207932 | TmGa3Os | # generated using pymatgen
data_TmGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39771600
_cell_length_b 6.39771600
_cell_length_c 6.39771600
_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_TmGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39771600
_cell_length_b 6.39771600
_cell_length_c 6.39771600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.198858,
0,
1.958735605313452e-16
],
[
-1.958735605313452e-16,
3.198858,
1.958735605313452e-16
],
[
0,
0,
3.198858
],
[
1.8324913961639997,
1.832491396164,
1.8324913961640001
],
[
4.565224603836,
4.565224603836,
4.5652246038360005
],
... | [
[
6.397716,
0,
3.917471210626904e-16
],
[
-3.917471210626904e-16,
6.397716,
3.917471210626904e-16
],
[
0,
0,
6.397716
]
] | [
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
76,
76,
76
] | [
1,
1,
1
] | -0.481379 | 0 | 0 | 221 | 221 | [
"Ga",
"Os",
"Tm"
] |
mp-1104611 | mp-1104611 | Gd3CI3 | # generated using pymatgen
data_Gd3CI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95161531
_cell_length_b 8.78355539
_cell_length_c 11.89346664
_cell_angle_alpha 92.21471852
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd3CI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78355539
_cell_length_b 3.95161531
_cell_length_c 11.89346664
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.21471852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9879038274999996,
8.057568097235059,
6.823596001309585
],
[
2.9637114825,
0.7194261712210518,
4.730434487571193
],
[
0.9879038274999996,
7.7683642929206345,
1.8451728312125568
],
[
2.9637114825,
1.008629975535477,
9.70885765766822
],
[
0.987903... | [
[
3.95161531,
0,
2.419666520426588e-16
],
[
-5.374358968499721e-16,
8.77699426845611,
-0.33943615111922265
],
[
0,
0,
11.89346664
]
] | [
64,
64,
64,
64,
64,
64,
6,
6,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.192037 | 0 | 0 | 11 | 11 | [
"C",
"Gd",
"I"
] |
mp-15065 | mp-15065 | Cu(IrS2)2 | # generated using pymatgen
data_Cu(IrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01464210
_cell_length_b 7.01464210
_cell_length_c 7.01464210
_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_Cu(IrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92020199
_cell_length_b 9.92020199
_cell_length_c 9.92020199
_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
],
[
6.074858257055823,
4.295573468311262,
10.521963149999998
],
[
6.074858257055822,
2.1477867341556314,
7.014642099999998
],
[
4.049905504703882,
5.011502379696473,
7.014642099999998
],
[
3.037429128527911,
2.1477867341556323,
8... | [
[
6.074858257055823,
0,
3.507321049999999
],
[
2.0249527523519424,
5.7274312910816825,
3.5073210499999985
],
[
0,
0,
7.0146421
]
] | [
29,
29,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.661674 | 0 | 0 | 227 | 227 | [
"Cu",
"Ir",
"S"
] |
mp-1114413 | mp-1114413 | KRb2TlBr6 | # generated using pymatgen
data_KRb2TlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36453441
_cell_length_b 8.36453441
_cell_length_c 8.36453441
_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_KRb2TlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.82923801
_cell_length_b 11.82923801
_cell_length_c 11.82923801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.829266193259387,
3.4148068734086574,
8.364534409999997
],
[
2.414633096629694,
1.7074034367043303,
4.182267204999999
],
[
7.243899289889081,
5.122210310112986,
12.546801614999998
],
[
0,
0,
0
],
[
3.5483516281592657,
5.226293623614483,
... | [
[
7.2438992898890815,
0,
4.182267204999999
],
[
2.4146330966296925,
6.829613746817315,
4.182267204999999
],
[
0,
0,
8.36453441
]
] | [
19,
37,
37,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.549372 | 1.4021 | 0.050483 | 225 | 225 | [
"Br",
"K",
"Rb",
"Tl"
] |
mp-18894 | mp-18894 | CaCo(SiO3)2 | # generated using pymatgen
data_CaCo(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32036314
_cell_length_b 6.71329616
_cell_length_c 6.71329658
_cell_angle_alpha 84.62683970
_cell_angle_beta 78.39627441
_cell_angle_gamma 78.39626799
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaCo(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92860874
_cell_length_b 9.03859066
_cell_length_c 5.32036314
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.78370739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.279239340991578,
1.947174759448522,
5.711472883021155
],
[
2.181797214174636,
4.618767734861017,
2.7006537988545563
],
[
1.4201577224322413,
0.6161845704859016,
6.409825877797899
],
[
5.040879654192287,
5.949817017660649,
2.002243901930444
],
[
... | [
[
5.211626476841185,
0,
1.0701464420155757
],
[
1.2494123631727312,
6.56598189020088,
0.6286460818107046
],
[
0,
0,
6.71329658
]
] | [
20,
20,
27,
27,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.952109 | 1.1736 | 0.009723 | 15 | 15 | [
"Ca",
"Co",
"O",
"Si"
] |
mp-756844 | mp-756844 | Li3Mn4SnO8 | # generated using pymatgen
data_Li3Mn4SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15804908
_cell_length_b 6.15600879
_cell_length_c 6.26501021
_cell_angle_alpha 119.80343574
_cell_angle_beta 119.82571726
_cell_angle_gamma 61.40149960
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Mn4SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58818841
_cell_length_b 6.28699384
_cell_length_c 6.26501021
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.32665366
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.5137276441693204,
2.2193807956120652,
1.6120674628435454
],
[
3.0778030462067654,
0.0010785737665689285,
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],
[
-1.513638078482718,
2.219411865638263,
-1.5027288806876413
],
[
1.560799426680058,
2.219975564684988,
1.5267356398926946... | [
[
6.1538166645088195,
0,
-0.16427014996889427
],
[
-3.029001908391235,
4.4385751710669465,
-3.0076180544475934
],
[
0,
0,
6.228573009294762
]
] | [
3,
3,
3,
25,
25,
25,
25,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.082348 | 0 | 0.034077 | 12 | 12 | [
"Li",
"Mn",
"O",
"Sn"
] |
mp-975929 | mp-975929 | Li3Ca | # generated using pymatgen
data_Li3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29519317
_cell_length_b 5.29519317
_cell_length_c 5.29519317
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48853400
_cell_length_b 7.48853400
_cell_length_c 7.48853400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.528590601055284,
1.0808767796642123,
2.6475965850000005
],
[
4.585771803165851,
3.2426303389926354,
7.942789755000001
],
[
0,
0,
0
],
[
3.0571812021105678,
2.1617535593284236,
5.29519317
]
] | [
[
4.585771803165851,
0,
2.6475965850000005
],
[
1.5285906010552839,
4.323507118656847,
2.6475965850000005
],
[
0,
0,
5.29519317
]
] | [
3,
3,
3,
20
] | [
1,
1,
1
] | 0.048698 | 0 | 0.057408 | 225 | 225 | [
"Ca",
"Li"
] |
mp-26348 | mp-26348 | Li2Mo(PO4)2 | # generated using pymatgen
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91325472
_cell_length_b 4.91325472
_cell_length_c 6.52412673
_cell_angle_alpha 88.49663208
_cell_angle_beta 88.49663208
_cell_angle_gamma 68.07940373
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14273600
_cell_length_b 5.50055800
_cell_length_c 6.52412673
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.81433279
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.165203132226255,
0.7875095262503745,
1.9250959481991738
],
[
3.399642527402291,
2.2976687945045313,
3.478675273468197
],
[
3.3952932700468015,
2.2947293228323105,
6.617435986053372
],
[
1.0026825108588029,
0.6776689894381662,
5.001408242851779
],
[... | [
[
4.911563501735323,
0,
0.1289027231043899
],
[
1.8314711579382628,
4.5573204220483365,
0.12890272310438994
],
[
0,
0,
6.52412673
]
] | [
3,
3,
42,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.526257 | 1.5197 | 0.056897 | 8 | 8 | [
"Li",
"Mo",
"O",
"P"
] |
mp-865909 | mp-865909 | Yb2HgGe | # generated using pymatgen
data_Yb2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17865915
_cell_length_b 5.17865915
_cell_length_c 5.17865915
_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_Yb2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32373000
_cell_length_b 7.32373000
_cell_length_c 7.32373000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.484850381440729,
3.1712681173238124,
7.767988724999999
],
[
1.4949501271469092,
1.05708937244127,
2.589329574999999
],
[
0,
0,
0
],
[
2.989900254293819,
2.1141787448825418,
5.17865915
]
] | [
[
4.484850381440728,
0,
2.5893295749999994
],
[
1.4949501271469103,
4.2283574897650835,
2.5893295749999994
],
[
0,
0,
5.17865915
]
] | [
70,
70,
80,
32
] | [
1,
1,
1
] | -0.694153 | 0.0021 | 0 | 225 | 225 | [
"Yb",
"Hg",
"Ge"
] |
mp-643697 | mp-643697 | Rb3MnH5 | # generated using pymatgen
data_Rb3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28279101
_cell_length_b 8.28279101
_cell_length_c 8.28279101
_cell_angle_alpha 122.18919022
_cell_angle_beta 122.18919022
_cell_angle_gamma 86.24827125
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00722200
_cell_length_b 8.00722200
_cell_length_c 12.09079400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.218153978064625,
1.6689912708272974,
2.206190209250037
],
[
3.6544619341938764,
5.006973812481893,
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],
[
0.6371788918781573,
2.093035220988931,
-1.9352008833641425
],
[
4.235437020380345,
4.58292986232026,
2.4771707103642893
],
[... | [
[
7.009673741105234,
0,
-3.870410591542454
],
[
-2.137057828846733,
6.675965083309192,
-3.8704105914573983
],
[
0,
0,
8.28279101
]
] | [
37,
37,
37,
37,
37,
37,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.165197 | 0 | 0 | 140 | 140 | [
"H",
"Mn",
"Rb"
] |
mp-1104899 | mp-1104899 | SmFe12 | # generated using pymatgen
data_SmFe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66286800
_cell_length_b 6.45579046
_cell_length_c 6.45579046
_cell_angle_alpha 82.50608123
_cell_angle_beta 68.82987293
_cell_angle_gamma 68.82987293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmFe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51371200
_cell_length_b 8.51371200
_cell_length_c 4.66286800
_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
],
[
2.1740906918019594,
0,
4.069865633682107
],
[
0,
0,
3.2278952302972397
],
[
3.2611360372845795,
3.0100517425332103,
1.2629556050180248
],
[
5.435226729086539,
3.0100517425332103,
8.560716468997372
],
[
2.9541066014887... | [
[
4.348181383603919,
0,
1.683940806769735
],
[
2.1740906909652407,
6.020103485066421,
0.8419704032663144
],
[
0,
0,
6.455790460594479
]
] | [
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.023709 | 0 | 0.023709 | 139 | 139 | [
"Fe",
"Sm"
] |
mp-23637 | mp-23637 | VBiPbO5 | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28330629
_cell_length_b 7.28330629
_cell_length_c 7.28370913
_cell_angle_alpha 70.30083018
_cell_angle_beta 70.30083018
_cell_angle_gamma 45.69303607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.42383599
_cell_length_b 5.65569000
_cell_length_c 7.28370913
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.45543992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.4405679904216563e-16,
2.0701137840524555,
3.9060519949659303
],
[
2.82784499807647,
4.176683879268049,
0.922588473195682
],
[
2.8278449980764706,
0.16139226442954838,
1.7597342272556533
],
[
-4.3392185312928994e-16,
6.085405398890956,
3.068906240905958... | [
[
5.655689996152941,
0,
3.463111325379203e-16
],
[
-2.827844998076471,
6.246797663320505,
-2.4550686618383875
],
[
0,
0,
7.28370913
]
] | [
23,
23,
83,
83,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.006077 | 2.6264 | 0.017442 | 12 | 12 | [
"Bi",
"O",
"Pb",
"V"
] |
mp-1079273 | mp-1079273 | La3Sn7 | # generated using pymatgen
data_La3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.29850246
_cell_length_b 13.29850246
_cell_length_c 4.73260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.94270127
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63161800
_cell_length_b 26.19062400
_cell_length_c 4.73260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.843397051775231,
4.732606,
4.769196220723796
],
[
3.7174535372613278,
9.950405027976598e-32,
7.722753570366103
],
[
0,
0,
0
],
[
1.3146013303815418,
2.366303,
7.433736795045149
],
[
3.246249258655017,
2.366303,
5.05821299604475
],
[... | [
[
4.560850589036557,
0,
-0.8065526689101021
],
[
1.8119107195953875e-15,
4.732606,
2.897885394762779e-16
],
[
0,
0,
13.29850246
]
] | [
57,
57,
57,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.650912 | 0 | 0 | 65 | 65 | [
"La",
"Sn"
] |
mp-7376 | mp-7376 | Sr3(AlSn)2 | # generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57473288
_cell_length_b 10.57473288
_cell_length_c 10.57473288
_cell_angle_alpha 155.38474341
_cell_angle_beta 152.74732976
_cell_angle_gamma 37.04895311
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50823000
_cell_length_b 4.98257800
_cell_length_c 20.05367000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.3920507770687665,
3.953811167732501,
4.972671424346052
],
[
0.7564653153967102,
0.8817441744201713,
3.46724529603021
],
[
2.202309133290621,
7.807597863859612e-18,
10.094244673558968
],
[
0.13481548662510043,
2.724177799776498,
0.6179243839074047
],
... | [
[
4.404618266581242,
0,
-0.9609764128820627
],
[
-0.2561021741157655,
4.835555342152673,
-1.1738397467416746
],
[
0,
0,
10.57473288
]
] | [
38,
38,
38,
13,
13,
50,
50
] | [
1,
1,
1
] | -0.500925 | 0 | 0.004529 | 71 | 71 | [
"Sr",
"Al",
"Sn"
] |
mp-1102079 | mp-1102079 | TmAsS | # generated using pymatgen
data_TmAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78984500
_cell_length_b 3.80088100
_cell_length_c 16.83063400
_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_TmAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78984500
_cell_length_b 3.80088100
_cell_length_c 16.83063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.94746125,
0.838470547719,
14.376626578996
],
[
0.9474612499999999,
1.061969952281,
5.9613095789960004
],
[
2.84238375,
2.962410452281,
2.4540074210040004
],
[
2.84238375,
2.7389110477189997,
10.869324421004
],
[
2.84238375,
0.849580522882,
... | [
[
3.789845,
0,
2.3206107742573005e-16
],
[
-2.3273683752949954e-16,
3.800881,
2.3273683752949954e-16
],
[
0,
0,
16.830634
]
] | [
69,
69,
69,
69,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.688459 | 0.0403 | 0 | 62 | 62 | [
"As",
"S",
"Tm"
] |
mp-1104395 | mp-1104395 | Sm3Al11 | # generated using pymatgen
data_Sm3Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45600581
_cell_length_b 8.45600581
_cell_length_c 8.45600581
_cell_angle_alpha 150.35529639
_cell_angle_beta 107.44139043
_cell_angle_gamma 80.27965756
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm3Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32648000
_cell_length_b 10.00721000
_cell_length_c 12.92878400
_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
],
[
2.3972334533634276,
5.401589112118671,
7.853157909232187
],
[
3.3522729736523362,
2.51199233001296,
4.244179696906699
],
[
4.966008509415218,
3.9567907210658158,
6.6020751513392275
],
[
2.5375341427767717,
2.2537800811376467,
... | [
[
4.182510591814671,
0,
1.10681269653957
],
[
1.5669958352010935,
7.9135814421316315,
2.534519100335609
],
[
0,
0,
8.456005809263706
]
] | [
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.370076 | 0 | 0.009205 | 71 | 71 | [
"Al",
"Sm"
] |
mp-314 | mp-314 | Th3Ge2 | # generated using pymatgen
data_Th3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01774000
_cell_length_b 8.01774000
_cell_length_c 4.13979900
_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_Th3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01774000
_cell_length_b 8.01774000
_cell_length_c 4.13979900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0698994999999996,
6.5992815279000006,
5.427328472100001
],
[
2.0698994999999996,
2.5904115279000006,
6.5992815279000006
],
[
2.0698995,
1.4184584721000002,
2.5904115279000006
],
[
2.0698994999999996,
5.4273284721,
1.4184584721000006
],
[
4.1397... | [
[
4.139799,
0,
2.534895797231707e-16
],
[
-4.90944981369785e-16,
8.01774,
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],
[
0,
0,
8.01774
]
] | [
90,
90,
90,
90,
90,
90,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.695532 | 0 | 0 | 127 | 127 | [
"Th",
"Ge"
] |
mp-1021465 | mp-1021465 | Na2ZnSe2 | # generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45616399
_cell_length_b 7.45616399
_cell_length_c 7.45616399
_cell_angle_alpha 130.68650275
_cell_angle_beta 126.11042690
_cell_angle_gamma 76.03889377
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22114200
_cell_length_b 6.75724800
_cell_length_c 11.74795801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.140107203239102,
3.0179661183705715,
1.563002406699097
],
[
0.10828410344770825,
2.839466710348196,
0.23589542477668202
],
[
2.499812529094001,
4.654070113521127,
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],
[
1.7485787775928103,
1.2033627151976412,
3.8092472753323574
],
... | [
[
5.653919164640338,
0,
-2.5953431204877933
],
[
-1.4055278579535264,
5.857432828718768,
-3.0619230380364275
],
[
0,
0,
7.456163989999999
]
] | [
11,
11,
11,
11,
30,
30,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.122164 | 2.1643 | 0.002272 | 72 | 72 | [
"Na",
"Se",
"Zn"
] |
mp-1080176 | mp-1080176 | Gd(BC)2 | # generated using pymatgen
data_Gd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35308700
_cell_length_b 5.35308700
_cell_length_c 3.65540700
_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_Gd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35308700
_cell_length_b 5.35308700
_cell_length_c 3.65540700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.655407,
2.6765435,
2.6765435000000006
],
[
0,
0,
0
],
[
1.8277034999999997,
4.620666930486,
1.9441234304860004
],
[
1.8277035,
0.7324200695140001,
3.4089635695140004
],
[
1.8277034999999997,
1.9441234304860002,
0.7324200695140003
],
... | [
[
3.655407,
0,
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],
[
-3.277820430053654e-16,
5.353087,
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],
[
0,
0,
5.353087
]
] | [
64,
64,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.442245 | 0 | 0 | 127 | 127 | [
"B",
"C",
"Gd"
] |
mp-1211388 | mp-1211388 | LaHfF7 | # generated using pymatgen
data_LaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90417300
_cell_length_b 6.37091300
_cell_length_c 8.57507170
_cell_angle_alpha 78.14757403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37091300
_cell_length_b 5.90417300
_cell_length_c 8.57507170
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.85242597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.712439296642001,
2.1375302940242142,
2.225292484344872
],
[
1.7603527966420007,
4.097553974021439,
5.041246975342115
],
[
4.660571136837,
1.1658797020290528,
6.40216825923179
],
[
1.7084846368370004,
5.069204566016601,
0.8643712004551953
],
[
3... | [
[
5.904173,
0,
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],
[
-3.8178879956380637e-16,
6.235084268045654,
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],
[
0,
0,
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] | [
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72,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.336469 | 6.3047 | 0 | 4 | 4 | [
"F",
"Hf",
"La"
] |
mp-1218801 | mp-1218801 | Sr2La2MgRuO8 | # generated using pymatgen
data_Sr2La2MgRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89907100
_cell_length_b 3.89907100
_cell_length_c 12.75195700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2La2MgRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89907100
_cell_length_b 3.89907100
_cell_length_c 12.75195700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
8.23228088049
],
[
0,
0,
4.519676119510001
],
[
1.9495354999999999,
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],
[
1.9495354999999999,
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11.002171716331
],
[
0,
0,
0
],
[
1.9495354999999999,
1.9495355,
6.3759785
],
... | [
[
3.899071,
0,
2.3874924098991347e-16
],
[
-2.3874924098991347e-16,
3.899071,
2.3874924098991347e-16
],
[
0,
0,
12.751957
]
] | [
38,
38,
57,
57,
12,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.988598 | 0 | 0.068118 | 123 | 123 | [
"La",
"Mg",
"O",
"Ru",
"Sr"
] |
mp-1226365 | mp-1226365 | Cs2Cu3NiF10 | # generated using pymatgen
data_Cs2Cu3NiF10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86190667
_cell_length_b 6.79460726
_cell_length_c 7.23240602
_cell_angle_alpha 62.46383703
_cell_angle_beta 62.08695256
_cell_angle_gamma 66.02061028
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2Cu3NiF10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79460726
_cell_length_b 6.86190667
_cell_length_c 7.23240602
_cell_angle_alpha 62.08695256
_cell_angle_beta 62.46383703
_cell_angle_gamma 66.02061028
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.875359994639533,
2.228687463307347,
5.132268687403529
],
[
4.619770399549996,
3.6539584444136124,
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],
[
0,
0,
0
],
[
3.0124544178605985,
2.55172790079095e-18,
1.5706019020500839
],
[
0.7351107792341658,
2.9413229538604795,
... | [
[
6.024908835721197,
0,
3.1412038041001673
],
[
1.4702215584683316,
5.882645907720959,
3.2122716014028594
],
[
0,
0,
7.23240602
]
] | [
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55,
29,
29,
29,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.2475 | 0.6046 | 0.007844 | 2 | 2 | [
"Cs",
"Cu",
"F",
"Ni"
] |
mp-1178176 | mp-1178176 | HgPtO2 | # generated using pymatgen
data_HgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20414939
_cell_length_b 3.20414939
_cell_length_c 7.67950025
_cell_angle_alpha 89.49057342
_cell_angle_beta 89.49057342
_cell_angle_gamma 59.63677329
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55987800
_cell_length_b 3.18654200
_cell_length_c 7.67950025
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.58716610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.031198026035774e-17,
2.7797930237354036,
3.8112618598355534
],
[
0,
0,
0
],
[
-3.652112029203734e-16,
1.8479897234211544,
6.717027303532268
],
[
1.593270999352361,
0.9318033003142498,
0.9339846813032868
]
] | [
[
3.1865419987047225,
0,
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],
[
-1.5932709993523613,
2.779793023735404,
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],
[
0,
0,
7.67950025
]
] | [
80,
78,
8,
8
] | [
1,
1,
1
] | -0.676078 | 0 | 0.029066 | 12 | 12 | [
"Hg",
"O",
"Pt"
] |
mp-14970 | mp-14970 | BaLaCuBO5 | # generated using pymatgen
data_BaLaCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59760600
_cell_length_b 5.59760600
_cell_length_c 7.68543300
_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_BaLaCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59760600
_cell_length_b 5.59760600
_cell_length_c 7.68543300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.798803,
2.798803,
3.8113138207620003
],
[
0,
0,
3.811313820762
],
[
2.798803,
2.798803,
7.608632468031
],
[
0,
0,
7.608632468031
],
[
-1.7137725676970047e-16,
2.798803,
5.864938372692
],
[
2.798803,
0,
5.864938372692
]... | [
[
5.597606,
0,
3.4275451353940093e-16
],
[
-3.4275451353940093e-16,
5.597606,
3.4275451353940093e-16
],
[
0,
0,
7.685433
]
] | [
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56,
57,
57,
29,
29,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.862747 | 0 | 0.001892 | 100 | 100 | [
"B",
"Ba",
"Cu",
"La",
"O"
] |
mp-1080448 | mp-1080448 | AlPt3 | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55982798
_cell_length_b 5.55982798
_cell_length_c 5.55982798
_cell_angle_alpha 120.36873436
_cell_angle_beta 120.36873436
_cell_angle_gamma 89.36251112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52881200
_cell_length_b 5.52881200
_cell_length_c 7.90640401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
3.203883019702968,
1.1327263702304033,
0.030929463103387313
],
[
0.017724678856930742,
3.3981791106912107,
0.030929462889187544
],
[
2.4162057739199243,
3.3981791106912107,
-1.343562800505568
],
[
0.8054019246399746,
1.1327263702304033,
1.405421726498143... | [
[
4.796962190125986,
0,
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],
[
-1.5753544915660873,
4.530905480921614,
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],
[
0,
0,
5.55982798
]
] | [
13,
13,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.69027 | 0 | 0.002415 | 140 | 140 | [
"Al",
"Pt"
] |
mp-777580 | mp-777580 | V5O12 | # generated using pymatgen
data_V5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96541500
_cell_length_b 5.32890013
_cell_length_c 7.49626498
_cell_angle_alpha 83.28316839
_cell_angle_beta 89.90515495
_cell_angle_gamma 89.27456095
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96541500
_cell_length_b 5.32890013
_cell_length_c 7.49626498
_cell_angle_alpha 83.28316839
_cell_angle_beta 89.90515495
_cell_angle_gamma 89.27456095
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
4.896956461802267,
0.08593528271583475,
7.391199816729531
],
[
2.6053263380076617,
2.596230891158285,
4.16840823300892
],
[
0.19089411241356194,
5.290626662812829,
4.504700264029162
],
[
2.3754134262899593,
2.614059326866743,
7.679608507155448
],
[
... | [
[
4.965408196858064,
0,
0.00821953768439068
],
[
0.06643733757041603,
5.291907304380489,
0.6232814432782227
],
[
0,
0,
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]
] | [
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23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.252113 | 1.2522 | 0.07066 | 1 | 1 | [
"O",
"V"
] |
mp-1226761 | mp-1226761 | CdPbS2 | # generated using pymatgen
data_CdPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02876987
_cell_length_b 7.02876987
_cell_length_c 7.02877026
_cell_angle_alpha 33.73199472
_cell_angle_beta 33.73199472
_cell_angle_gamma 33.73198924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07857438
_cell_length_b 4.07857438
_cell_length_c 19.86776684
_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
],
[
2.8376648765977794,
1.7388091555030938,
4.697719975784091
],
[
1.4683326644062615,
0.899736364660143,
2.1855872783187436
],
[
4.206997088789298,
2.577881946346045,
7.209852673249439
]
] | [
[
3.9031385709003845,
0,
1.1833348457840915
],
[
1.7721911822951746,
3.477618311006188,
1.1833348457840918
],
[
0,
0,
7.02877026
]
] | [
48,
82,
16,
16
] | [
1,
1,
1
] | -0.755224 | 1.1995 | 0.078957 | 166 | 166 | [
"Cd",
"Pb",
"S"
] |
mp-1189253 | mp-1189253 | DyMoC2 | # generated using pymatgen
data_DyMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39894800
_cell_length_b 5.70464500
_cell_length_c 10.79399700
_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_DyMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39894800
_cell_length_b 5.70464500
_cell_length_c 10.79399700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.849737,
0.4860072307750001,
9.309034450719
],
[
0.8497369999999997,
3.3383297307750004,
6.881961049280999
],
[
2.5492109999999992,
5.218637769225,
1.4849625492810004
],
[
2.5492109999999997,
2.366315269225,
3.912035950719
],
[
0.849736999999999... | [
[
3.398948,
0,
2.0812553943341488e-16
],
[
-3.4930876197609763e-16,
5.704645,
3.4930876197609763e-16
],
[
0,
0,
10.793997
]
] | [
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66,
66,
66,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.250818 | 0 | 0.056361 | 62 | 62 | [
"C",
"Dy",
"Mo"
] |
mp-1217239 | mp-1217239 | Ti2FeB2Ru4Rh | # generated using pymatgen
data_Ti2FeB2Ru4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94493100
_cell_length_b 9.15272000
_cell_length_c 9.24212643
_cell_angle_alpha 89.80156252
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ti2FeB2Ru4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15272000
_cell_length_b 2.94493100
_cell_length_c 9.24212643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.19843748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-4.6225745646853e-16,
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],
[
-9.818164484113655e-17,
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],
[
-3.7844490974587196e-16,
6.180474403058255,
1.6051639740937984
],
[
-1.8199419156379455e-16,
2.9721907033196184,
7.668661807... | [
[
2.944931,
0,
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],
[
-5.604391013096665e-16,
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],
[
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]
] | [
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44,
44,
44,
45,
45
] | [
1,
1,
1
] | -0.510462 | 0 | 0.000542 | 10 | 10 | [
"B",
"Fe",
"Rh",
"Ru",
"Ti"
] |
mp-505562 | mp-505562 | CrCuO2 | # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04945459
_cell_length_b 11.46137900
_cell_length_c 3.04945400
_cell_angle_alpha 89.99996621
_cell_angle_beta 120.00015557
_cell_angle_gamma 90.00003062
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04945056
_cell_length_b 3.04945056
_cell_length_c 11.46137900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00001677195741413647,
0.000007922720871368208,
5.730666577235931
],
[
1.5247168732988985,
2.6409069571227355,
-0.0000017984052610464358
],
[
1.5247233655274677,
0.8803023190409118,
2.8653440942925905
],
[
-3.933343209093138e-7,
1.7606046380818237,
8.59... | [
[
3.049447124389257,
0,
-1.6871663452617518e-7
],
[
-1.5247241521961101,
2.6409069571227355,
-0.0000016296889639535297
],
[
0,
0,
11.461379
]
] | [
24,
24,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.784456 | 1.8698 | 0.000363 | 194 | 194 | [
"Cr",
"Cu",
"O"
] |
mp-1095435 | mp-1095435 | Ho2(NiB2)3 | # generated using pymatgen
data_Ho2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80028032
_cell_length_b 5.80028032
_cell_length_c 3.46684800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.72865232
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70731600
_cell_length_b 8.67008000
_cell_length_c 3.46684800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.549533435339241e-16,
4.16370407714996,
1.1164646511292173
],
[
3.466848,
1.5966249616616455,
4.004211993775458
],
[
1.733424,
0,
1.0614160765826008e-16
],
[
3.466848,
1.299449586549355,
1.1551529616174663
],
[
-2.7315008712975814e-16,
4.46... | [
[
3.466848,
0,
2.1228321531652017e-16
],
[
-3.5271842597080914e-16,
5.760329038811606,
-0.6796036750953245
],
[
0,
0,
5.80028032
]
] | [
67,
67,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.578102 | 0 | 0 | 65 | 65 | [
"B",
"Ho",
"Ni"
] |
mp-29836 | mp-29836 | Na3HoCl6 | # generated using pymatgen
data_Na3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31403300
_cell_length_b 6.91755500
_cell_length_c 12.30634428
_cell_angle_alpha 56.56285329
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91755500
_cell_length_b 7.31403300
_cell_length_c 12.30634428
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.43714671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.289670949256703,
3.098626650615,
7.761851686423045
],
[
0.16880110397408793,
6.7556431506150005,
7.597839533766427
],
[
3.4584720532307913,
2.2485622439010913e-32,
-0.04596576473687328
],
[
5.440073831461901e-16,
3.6570165,
5.135218994975448
],
[
... | [
[
6.916944106461583,
0,
-0.09193152947374664
],
[
-4.478553551154057e-16,
7.314033,
4.478553551154057e-16
],
[
0,
0,
10.270437989950896
]
] | [
11,
11,
11,
11,
11,
11,
67,
67,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.365621 | 5.4945 | 0 | 14 | 14 | [
"Cl",
"Ho",
"Na"
] |
mp-1186335 | mp-1186335 | NdYMg2 | # generated using pymatgen
data_NdYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43826633
_cell_length_b 5.43826633
_cell_length_c 5.43826633
_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_NdYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69087000
_cell_length_b 7.69087000
_cell_length_c 7.69087000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.139784529550378,
2.220162932309686,
5.438266329999999
],
[
0,
0,
0
],
[
4.709676794325567,
3.3302443984645294,
8.157399495
],
[
1.569892264775189,
1.110081466154843,
2.719133165
]
] | [
[
4.709676794325568,
0,
2.7191331649999997
],
[
1.5698922647751878,
4.440325864619372,
2.719133165
],
[
0,
0,
5.438266329999999
]
] | [
60,
39,
12,
12
] | [
1,
1,
1
] | -0.1116 | 0 | 0 | 225 | 225 | [
"Mg",
"Nd",
"Y"
] |
mp-8298 | mp-8298 | Sr4P2O | # generated using pymatgen
data_Sr4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72193054
_cell_length_b 8.72193054
_cell_length_c 8.72193054
_cell_angle_alpha 147.81641122
_cell_angle_beta 147.81641122
_cell_angle_gamma 46.15645407
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83503800
_cell_length_b 4.83503800
_cell_length_c 16.04783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.878772044955379,
3.129200308428238,
1.2571728797467894
],
[
1.380213802604615,
1.5002804631146878,
4.784434495843146
],
[
2.3227978489055032,
5.938046962391643e-18,
-0.6700807913708293
],
[
4.4522907726855,
2.3147403857714632,
6.711688166424139
],
... | [
[
4.6455956978110065,
0,
-1.3401615827416586
],
[
-0.38660985025101247,
4.6294807715429265,
-1.340161581668407
],
[
0,
0,
8.72193054
]
] | [
38,
38,
38,
38,
15,
15,
8
] | [
1,
1,
1
] | -1.635718 | 1.2401 | 0 | 139 | 139 | [
"Sr",
"P",
"O"
] |
mp-30456 | mp-30456 | SrLiBi | # generated using pymatgen
data_SrLiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94864700
_cell_length_b 8.23367800
_cell_length_c 8.69123800
_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_SrLiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94864700
_cell_length_b 8.23367800
_cell_length_c 8.69123800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7114852499999995,
4.091174625674,
6.158533025658
],
[
1.2371617499999998,
4.142503374326,
2.5327049743420003
],
[
3.7114852499999995,
8.208013625673999,
6.878323974342001
],
[
1.23716175,
0.025664374325999998,
1.812914025658
],
[
3.71148525,
... | [
[
4.948647,
0,
3.030172354330076e-16
],
[
-5.04167370395499e-16,
8.233678,
5.04167370395499e-16
],
[
0,
0,
8.691238
]
] | [
38,
38,
38,
38,
3,
3,
3,
3,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.827132 | 0.5541 | 0 | 62 | 62 | [
"Bi",
"Li",
"Sr"
] |
mp-1423 | mp-1423 | HoC2 | # generated using pymatgen
data_HoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02407153
_cell_length_b 4.02407153
_cell_length_c 4.02407153
_cell_angle_alpha 126.10321474
_cell_angle_beta 126.10321474
_cell_angle_gamma 79.71856646
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64732000
_cell_length_b 3.64732000
_cell_length_c 6.17792201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
0,
0,
0
],
[
1.4599913286136499,
1.9019694758690664,
-1.1522855403414505
],
[
0.9509539799456693,
1.2388330035701816,
1.870515435876732
]
] | [
[
3.2512760532851215,
0,
-1.6529208173409358
],
[
-0.8403307447258023,
3.1408024794392477,
-1.6529208171237826
],
[
0,
0,
4.02407153
]
] | [
67,
6,
6
] | [
1,
1,
1
] | -0.194985 | 0 | 0.074834 | 139 | 139 | [
"Ho",
"C"
] |
mp-1217458 | mp-1217458 | TbUTe6 | # generated using pymatgen
data_TbUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.90674326
_cell_length_b 12.90674326
_cell_length_c 4.38883700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.43018524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38700000
_cell_length_b 25.43796999
_cell_length_c 4.38883700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7253908622071578,
2.1944185,
4.206170729831391
],
[
3.6058053096118843,
6.630803091393394e-32,
8.001478143027331
],
[
1.837935551992895,
4.388837,
10.657248560571592
],
[
2.473278877270699,
2.1944185,
1.43453640353588
],
[
3.057751331789096,
... | [
[
4.323180994255691,
0,
-0.7455703038061033
],
[
1.6802963962892454e-15,
4.388837,
2.687387592014736e-16
],
[
0,
0,
12.90674326
]
] | [
65,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.046865 | 0 | 0.003087 | 38 | 38 | [
"Tb",
"Te",
"U"
] |
mp-288 | mp-288 | PtS | # generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53412700
_cell_length_b 3.53412700
_cell_length_c 6.12247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS... | # generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53412700
_cell_length_b 3.53412700
_cell_length_c 6.12247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS... | [
[
1.7670635,
0,
3.0612355
],
[
-1.0820143295825594e-16,
1.7670635,
1.0820143295825594e-16
],
[
0,
0,
4.59185325
],
[
0,
0,
1.53061775
]
] | [
[
3.534127,
0,
2.164028659165119e-16
],
[
-2.164028659165119e-16,
3.534127,
2.164028659165119e-16
],
[
0,
0,
6.122471
]
] | [
78,
78,
16,
16
] | [
1,
1,
1
] | -0.658748 | 0.4714 | 0 | 131 | 131 | [
"Pt",
"S"
] |
mp-1247083 | mp-1247083 | MgCrInS4 | # generated using pymatgen
data_MgCrInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51642019
_cell_length_b 7.47417114
_cell_length_c 7.47443490
_cell_angle_alpha 59.05459687
_cell_angle_beta 59.81265749
_cell_angle_gamma 59.81316862
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCrInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36724384
_cell_length_b 7.51642019
_cell_length_c 10.61537761
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.40875360818991,
2.3048762849828806,
11.108256231185258
],
[
2.142461935303596,
3.829238747587294,
3.691807382826968
],
[
6.409840853144933,
0.0010367100190357035,
7.366644554544606
],
[
3.2053966577543775,
0.000055209409298637876,
5.552465103269221
]... | [
[
6.410408625223478,
0,
3.630832288563903
],
[
2.1404566397103943,
6.1343788108590385,
3.6947362840143576
],
[
0,
0,
7.474209058230751
]
] | [
12,
12,
24,
24,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.122742 | 1.0711 | 0.028941 | 74 | 74 | [
"Cr",
"In",
"Mg",
"S"
] |
mp-12129 | mp-12129 | LuInPd2 | # generated using pymatgen
data_LuInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75199233
_cell_length_b 4.75199233
_cell_length_c 4.75199233
_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_LuInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72033200
_cell_length_b 6.72033200
_cell_length_c 6.72033200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.743564050912537,
1.9399927450198895,
4.75199233
],
[
0,
0,
0
],
[
1.3717820254562683,
0.9699963725099443,
2.375996165
],
[
4.115346076368805,
2.9099891175298334,
7.127988495
]
] | [
[
4.115346076368805,
0,
2.3759961650000005
],
[
1.3717820254562683,
3.879985490039777,
2.375996165
],
[
0,
0,
4.751992329999999
]
] | [
71,
49,
46,
46
] | [
1,
1,
1
] | -0.859177 | 0 | 0 | 225 | 225 | [
"In",
"Lu",
"Pd"
] |
mp-1223016 | mp-1223016 | LaCeF6 | # generated using pymatgen
data_LaCeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21050632
_cell_length_b 4.21050632
_cell_length_c 7.42123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.94995672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08580400
_cell_length_b 7.36340000
_cell_length_c 7.42123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.694618973912044e-16,
2.426807281719034,
5.513995853224377e-16
],
[
2.0429020000147857,
1.2680952943576924,
3.710617
],
[
2.0429020000147857,
3.6775691324773043,
7.421234000000002
],
[
1.134924883391182e-15,
0.005559366999813746,
3.710616999999999
],
... | [
[
4.085804000029571,
0,
1.157414074516662e-15
],
[
-2.042902000014785,
3.681699999877167,
2.57819154378885e-16
],
[
0,
0,
7.421234
]
] | [
57,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.372922 | 0.1454 | 0.027305 | 38 | 38 | [
"Ce",
"F",
"La"
] |
mp-1185919 | mp-1185919 | MgPb | # generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08662440
_cell_length_b 6.08662440
_cell_length_c 5.51728576
_cell_angle_alpha 73.89103283
_cell_angle_beta 73.89103283
_cell_angle_gamma 33.09740909
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66900800
_cell_length_b 3.46731000
_cell_length_c 5.51728576
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.82532017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5792394881091294,
3.6941981030112276,
2.593639613812546
],
[
0.28957205953008053,
1.5869018951463867,
0.9745360752007033
],
[
1.6965204912135343,
4.165097946546946,
-0.3770941929495456
],
[
1.1722910564256752,
1.1160020516106672,
3.9452698819627945
]... | [
[
3.323686946541624,
0,
-0.9875949170430541
],
[
-0.4548753989024144,
5.281099998157614,
-1.5308537939436968
],
[
0,
0,
6.086624400000001
]
] | [
12,
12,
82,
82
] | [
1,
1,
1
] | -0.017794 | 0 | 0.024526 | 12 | 12 | [
"Mg",
"Pb"
] |
mp-4860 | mp-4860 | Gd2CuO4 | # generated using pymatgen
data_Gd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52873428
_cell_length_b 5.52852498
_cell_length_c 6.59413986
_cell_angle_alpha 89.99838146
_cell_angle_beta 65.21766207
_cell_angle_gamma 89.99605749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90933150
_cell_length_b 3.90933150
_cell_length_c 11.97372801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.764527572935903,
4.262066162493423,
3.9582262791529046
],
[
0.00020314406926182362,
3.266183647534604,
6.114936122541417
],
[
2.7643095378640643,
0.7564625344086339,
4.956121108588972
],
[
0.00010906811019583875,
1.7536149555516334,
2.796465189776278
... | [
[
5.5285249776037935,
0,
0.00016277281376662873
],
[
0.00031218689231938445,
5.019392032331618,
2.317888320681634
],
[
0,
0,
6.594380343537051
]
] | [
64,
64,
64,
64,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.059107 | 0 | 0 | 139 | 139 | [
"Gd",
"Cu",
"O"
] |
mp-1079601 | mp-1079601 | ThGaNi | # generated using pymatgen
data_ThGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04090647
_cell_length_b 7.04090647
_cell_length_c 4.03301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04090647
_cell_length_b 7.04090647
_cell_length_c 4.03301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.016508,
2.759315152089304e-16,
2.943218599869991
],
[
2.016508000000001,
2.548901963880479,
5.569297364916893
],
[
2.0165080000000013,
3.548701635687191,
2.0488442063470016
],
[
3.379521187541387e-31,
8.611293884519363e-16,
5.37461962662274
],
[
... | [
[
4.033016,
0,
2.4695100676550306e-16
],
[
2.334509427976908e-15,
6.0976035995676705,
-3.5204527688661154
],
[
0,
0,
7.04090647
]
] | [
90,
90,
90,
31,
31,
31,
28,
28,
28
] | [
1,
1,
1
] | -0.639901 | 0 | 0 | 189 | 189 | [
"Ga",
"Ni",
"Th"
] |
mp-754375 | mp-754375 | NaTi2O3 | # generated using pymatgen
data_NaTi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05762978
_cell_length_b 3.05762978
_cell_length_c 7.80134200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999521
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaTi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05762978
_cell_length_b 3.05762978
_cell_length_c 7.80134200
_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,
3.900671
],
[
1.5288150006874572,
0.8826616669807958,
6.6457682162500005
],
[
-1.1315504094370267e-16,
1.7653233339615917,
1.15557378375
],
[
1.5288150006874572,
0.8826616669807958,
2.2964654418559993
],
[
0,
0,
0
],
[
-1.13... | [
[
3.057630001374915,
0,
8.661560853702512e-16
],
[
-1.5288150006874577,
2.6479850009423873,
1.8722582615273126e-16
],
[
0,
0,
7.801342
]
] | [
11,
22,
22,
8,
8,
8
] | [
1,
1,
1
] | -2.778575 | 0 | 0.054207 | 164 | 164 | [
"Na",
"Ti",
"O"
] |
mp-753612 | mp-753612 | LiMn2O2F3 | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79600900
_cell_length_b 5.27785606
_cell_length_c 10.57562800
_cell_angle_alpha 89.99993205
_cell_angle_beta 90.00000000
_cell_angle_gamma 68.92489323
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79600900
_cell_length_b 9.84963900
_cell_length_c 10.57562800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0001278814033074172,
1.6644363210564628,
2.643887964186558
],
[
1.8977420544274552,
3.260388102168104,
7.93171456821557
],
[
-0.0002444741708593759,
1.5363910140979309,
9.961439780973281
],
[
1.8981220038769457,
3.3883644616536586,
4.673659861653217
... | [
[
3.796009,
0,
2.3243851356922726e-16
],
[
-1.8981371660320725,
4.924819498405069,
0.000006259279869037181
],
[
0,
0,
10.575628
]
] | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.559237 | 0.6339 | 0.022557 | 63 | 63 | [
"F",
"Li",
"Mn",
"O"
] |
mp-8608 | mp-8608 | K(Cu2As)2 | # generated using pymatgen
data_K(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98203627
_cell_length_b 8.98203627
_cell_length_c 8.98203609
_cell_angle_alpha 26.55381939
_cell_angle_beta 26.55381939
_cell_angle_gamma 26.55381645
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12558420
_cell_length_b 4.12558420
_cell_length_c 25.98136704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.8602431218454252,
0.5151035897301415,
5.336390063012525
],
[
5.050943191753506,
3.024446117062651,
5.540588700075029
],
[
2.6360580694315616,
1.5784409544460052,
6.792655189050476
],
[
3.275128244167369,
1.9611087523467872,
... | [
[
4.015313783269554,
0,
0.9474713365437759
],
[
1.8958725303293769,
3.539549706792793,
0.9474713365437759
],
[
0,
0,
8.98203609
]
] | [
19,
29,
29,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.185365 | 0 | 0 | 166 | 166 | [
"K",
"Cu",
"As"
] |
mp-1519374 | mp-1519374 | Eu2ZrFeO6 | # generated using pymatgen
data_Eu2ZrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73955487
_cell_length_b 5.73955487
_cell_length_c 5.73955487
_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_Eu2ZrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11695634
_cell_length_b 8.11695634
_cell_length_c 8.11695634
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.970600323834692,
3.5147451955515585,
8.609332304999999
],
[
1.6568667746115655,
1.1715817318505186,
2.8697774350000014
],
[
3.313733549223128,
2.3431634637010386,
5.73955487
],
[
0,
0,
0
],
[
2.4670302896417304,
3.540582696706558,
4.273... | [
[
4.970600323834691,
0,
2.8697774350000005
],
[
1.6568667746115637,
4.686326927402079,
2.8697774350000005
],
[
0,
0,
5.739554869999999
]
] | [
63,
63,
40,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.973863 | 0 | 0.071336 | 225 | 225 | [
"Eu",
"Fe",
"O",
"Zr"
] |
mp-27254 | mp-27254 | Ba(TeO3)2 | # generated using pymatgen
data_Ba(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15062744
_cell_length_b 7.15062744
_cell_length_c 7.46171600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.34659434
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66291800
_cell_length_b 13.13229800
_cell_length_c 7.46171600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.9663831230227087e-15,
3.649767658031914,
1.8654290000000016
],
[
2.8314590006524827,
2.9163813437274118,
5.596287000000001
],
[
0,
0,
0
],
[
0,
0,
3.730858
],
[
-1.5473645051374522e-15,
5.452648321742977,
5.596287000000001
],
[
... | [
[
5.662918001304965,
0,
1.6041741105292117e-15
],
[
-2.8314590006524845,
6.566149001759326,
4.3784965031456166e-16
],
[
0,
0,
7.461716
]
] | [
56,
56,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.997904 | 1.827 | 0.000417 | 63 | 63 | [
"Ba",
"O",
"Te"
] |
mp-1256211 | mp-1256211 | MgTiSiO5 | # generated using pymatgen
data_MgTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43113226
_cell_length_b 7.09398516
_cell_length_c 8.59424786
_cell_angle_alpha 92.32240425
_cell_angle_beta 144.89317564
_cell_angle_gamma 74.77320118
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19499400
_cell_length_b 5.43113226
_cell_length_c 7.09398516
_cell_angle_alpha 105.22679882
_cell_angle_beta 101.97829520
_cell_angle_gamma 107.93413330
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.831695586058737,
3.4551169724994892,
0.18749381099300608
],
[
0.16636270064459718,
1.4789706266599458,
4.630122944860469
],
[
2.4601744549335307,
0.03400666628769351,
3.0182293248885044
],
[
0.5893329060645701,
4.815272332982099,
-1.9539453865098473
... | [
[
5.081879712090896,
0,
-1.0781749436439765
],
[
-2.0122308034157617,
4.838740223063959,
-1.4264353729140395
],
[
0,
0,
7.09398516
]
] | [
12,
12,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.269903 | 2.8926 | 0.066908 | 1 | 1 | [
"Mg",
"O",
"Si",
"Ti"
] |
mp-21492 | mp-21492 | CeInNi | # generated using pymatgen
data_CeInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34040594
_cell_length_b 7.34040594
_cell_length_c 4.02621400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999945
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34040594
_cell_length_b 7.34040594
_cell_length_c 4.02621400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.433812719486584e-15,
6.356978053361612,
0.6199706246697947
],
[
1.4224661820311286e-15,
3.715399393067727,
5.195319076488528
],
[
4.026214000000001,
2.6415786602938844,
1.525116116796466
],
[
2.013107,
1.5760156420113567,
6.4304928747519075
],
[
... | [
[
4.026214,
0,
2.465345043891131e-16
],
[
2.433812719486584e-15,
6.356978053361612,
-3.6702030310226066
],
[
0,
0,
7.340405940000001
]
] | [
58,
58,
58,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.448966 | 0 | 0 | 189 | 189 | [
"Ce",
"In",
"Ni"
] |
mp-755391 | mp-755391 | BaNa2O2 | # generated using pymatgen
data_BaNa2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87010363
_cell_length_b 6.87010363
_cell_length_c 7.87332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.84656556
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaNa2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80499600
_cell_length_b 13.20285200
_cell_length_c 7.87332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.467957049564057e-16,
2.5467113254958833,
7.34974422
],
[
1.9024980002643328,
4.054714675447351,
3.41308422
],
[
-1.910604603768215e-16,
0.7441127388263209,
3.070106654159999
],
[
-1.0693334158425998e-15,
5.600385762160202,
1.1275696504800004
],
[
... | [
[
3.8049960005286665,
0,
1.0778676423195076e-15
],
[
-1.902498000264335,
6.601426000943234,
4.206725210145056e-16
],
[
0,
0,
7.87332
]
] | [
56,
56,
11,
11,
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.931028 | 1.5213 | 0.061536 | 36 | 36 | [
"Ba",
"Na",
"O"
] |
mp-1111927 | mp-1111927 | K2LiCrF6 | # generated using pymatgen
data_K2LiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73918128
_cell_length_b 5.73918128
_cell_length_c 5.73918128
_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_K2LiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11642800
_cell_length_b 8.11642800
_cell_length_c 8.11642800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.970276785404091,
3.5145164193333076,
8.608771919999999
],
[
1.6567589284680295,
1.1715054731111,
2.8695906399999984
],
[
3.3135178569360604,
2.3430109462222046,
5.739181279999999
],
[
0,
0,
0
],
[
2.4550152018646396,
3.5571170443575197,
... | [
[
4.970276785404092,
0,
2.8695906399999997
],
[
1.6567589284680295,
4.686021892444411,
2.8695906399999993
],
[
0,
0,
5.73918128
]
] | [
19,
19,
3,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.14939 | 4.1685 | 0 | 225 | 225 | [
"Cr",
"F",
"K",
"Li"
] |
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