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-1177754 | mp-1177754 | Li3Fe(CuO2)4 | # generated using pymatgen
data_Li3Fe(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94693041
_cell_length_b 5.94693041
_cell_length_c 5.87580042
_cell_angle_alpha 61.01413645
_cell_angle_beta 61.01413645
_cell_angle_gamma 59.79202269
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Fe(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31116200
_cell_length_b 5.92822600
_cell_length_c 5.87580042
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.98500600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.7514397330244451,
2.435856660165336,
0.0723818369752749
],
[
2.5698967626763256,
0,
-1.4236882640184216
],
[
2.5698967626763256,
0,
1.5497769409815785
],
[
-0.8184570296518807,
2.435856660165336,
-1.4773951040063036
],
[
1.7514397330244447,
... | [
[
5.139793525352651,
0,
-2.8473765280368433
],
[
-1.6369140593037617,
4.871713320330672,
-2.954790208012607
],
[
0,
0,
5.94693041
]
] | [
3,
3,
3,
26,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.39051 | 0 | 0.056715 | 12 | 12 | [
"Cu",
"Fe",
"Li",
"O"
] |
mp-1224891 | mp-1224891 | Ga3Cu3SiSe8 | # generated using pymatgen
data_Ga3Cu3SiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67901800
_cell_length_b 5.67901800
_cell_length_c 10.76999900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ga3Cu3SiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67901800
_cell_length_b 5.67901800
_cell_length_c 10.76999900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.839509,
0,
2.787900401142
],
[
-1.7386978040000508e-16,
2.839509,
7.982098598858
],
[
2.839509,
2.839509,
3.4773956080001016e-16
],
[
-1.7386978040000508e-16,
2.839509,
2.770226832783
],
[
2.839509,
0,
7.999772167217
],
[
0,
... | [
[
5.679018,
0,
3.4773956080001016e-16
],
[
-3.4773956080001016e-16,
5.679018,
3.4773956080001016e-16
],
[
0,
0,
10.769999
]
] | [
31,
31,
31,
29,
29,
29,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.713876 | 0.6881 | 0.010343 | 81 | 81 | [
"Cu",
"Ga",
"Se",
"Si"
] |
mp-1217593 | mp-1217593 | TbAl7Fe5 | # generated using pymatgen
data_TbAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61740409
_cell_length_b 6.61740409
_cell_length_c 6.61740409
_cell_angle_alpha 135.43856724
_cell_angle_beta 98.51819529
_cell_angle_gamma 98.01185512
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01790800
_cell_length_b 8.63755800
_cell_length_c 8.68178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3447799314518014,
6.093308793001234,
7.5121586430800384
],
[
3.85671555280928,
2.085138584340549,
3.8221416963415082
],
[
3.118262748373844,
4.0427910726009815,
5.624403197586398
],
[
5.423221181927122,
2.150118529182154,
6.616345752592086
],
[
... | [
[
4.643257824472142,
0,
1.902513459025209
],
[
2.333485143039596,
6.123251492801031,
0.922320515586724
],
[
0,
0,
6.61740409
]
] | [
65,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.394399 | 0 | 0.012243 | 44 | 44 | [
"Al",
"Fe",
"Tb"
] |
mp-867762 | mp-867762 | DyMgAu2 | # generated using pymatgen
data_DyMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91162027
_cell_length_b 4.91162027
_cell_length_c 4.91162027
_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_DyMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94608000
_cell_length_b 6.94608000
_cell_length_c 6.94608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8357252850417227,
2.0051605786351576,
4.91162027
],
[
0,
0,
0
],
[
4.253587927562584,
3.0077408679527355,
7.367430405
],
[
1.4178626425208611,
1.002580289317578,
2.455810135
]
] | [
[
4.253587927562584,
0,
2.4558101350000006
],
[
1.4178626425208611,
4.0103211572703135,
2.455810135
],
[
0,
0,
4.911620269999999
]
] | [
66,
12,
79,
79
] | [
1,
1,
1
] | -0.781492 | 0 | 0 | 225 | 225 | [
"Dy",
"Mg",
"Au"
] |
mp-2622 | mp-2622 | Pa3As4 | # generated using pymatgen
data_Pa3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42583875
_cell_length_b 7.42583875
_cell_length_c 7.42583875
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pa3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57462000
_cell_length_b 8.57462000
_cell_length_c 8.57462000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4375717447617807,
2.2736894811478536,
-0.6188198959019248
],
[
0.43757174476178007,
3.789482468579754,
3.094099479098076
],
[
-2.1878587238089033,
5.305275456011656,
-0.6188198954903769
],
[
3.5005739580942423,
4.547378962295705,
0.6188198952846018
]... | [
[
7.001147916188486,
0,
-2.4752795844307953
],
[
-3.5005739580942445,
6.0631719497276055,
-2.475279582784603
],
[
0,
0,
7.4258387500000005
]
] | [
91,
91,
91,
91,
91,
91,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.027244 | 0 | 0 | 220 | 220 | [
"As",
"Pa"
] |
mp-35078 | mp-35078 | BaMnO3 | # generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73311100
_cell_length_b 5.73311058
_cell_length_c 9.39836800
_cell_angle_alpha 90.00004192
_cell_angle_beta 90.00002219
_cell_angle_gamma 59.99999183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73311054
_cell_length_b 5.73311054
_cell_length_c 9.39836800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.000005733110579910723,
4.375199903536465e-16,
9.398311609787806
],
[
0,
0,
4.6991464065279995
],
[
6.119859529610025e-7,
3.3100129066427053,
2.3495637228453345
],
[
2.8665555959922093,
1.6550064533213527,
7.048736268210357
],
[
2.86655559599220... | [
[
5.733110579998465,
0,
-0.000004194584619743736
],
[
-2.8665543720203033,
4.9650193599640575,
0.0000019742163100270074
],
[
0,
0,
9.398368
]
] | [
56,
56,
56,
56,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.462368 | 0.7543 | 0.019952 | 194 | 194 | [
"Ba",
"Mn",
"O"
] |
mp-29636 | mp-29636 | KMnBr3 | # generated using pymatgen
data_KMnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09905200
_cell_length_b 9.46228500
_cell_length_c 15.44821300
_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_KMnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09905200
_cell_length_b 9.46228500
_cell_length_c 15.44821300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0742890000000003,
0.650276612055,
10.458501993852002
],
[
1.0247629999999996,
8.812008387945,
4.989711006148001
],
[
3.074289,
5.381419112054999,
12.713817506148
],
[
1.0247629999999999,
4.080865887945,
2.7343954938520003
],
[
1.024762999999999... | [
[
4.099052,
0,
2.5099454556692784e-16
],
[
-5.793978518935007e-16,
9.462285,
5.793978518935007e-16
],
[
0,
0,
15.448213
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.511701 | 1.7859 | 0.001322 | 62 | 62 | [
"Br",
"K",
"Mn"
] |
mp-16577 | mp-16577 | Li2CaHfF8 | # generated using pymatgen
data_Li2CaHfF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44552797
_cell_length_b 6.44552797
_cell_length_c 6.44552797
_cell_angle_alpha 132.64765480
_cell_angle_beta 132.64765480
_cell_angle_gamma 69.20802997
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CaHfF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17662200
_cell_length_b 5.17662200
_cell_length_c 10.61058399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3278077405040833,
1.163114706543176,
1.1440036866613523
],
[
0,
0,
0
],
[
1.9147114627130388,
2.326229413086352,
-2.0787602982662996
],
[
0.5016151849219941,
3.4893441196295276,
1.1440036868060477
],
[
1.5134999623002574,
4.155078410443058,... | [
[
4.7409040182951285,
0,
-2.0787602984109954
],
[
-0.9114810928690508,
4.652458826172704,
-2.0787602981216042
],
[
0,
0,
6.44552797
]
] | [
3,
3,
20,
72,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.884695 | 7.0392 | 0 | 82 | 82 | [
"Ca",
"F",
"Hf",
"Li"
] |
mp-754064 | mp-754064 | MnP2 | # generated using pymatgen
data_MnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72694300
_cell_length_b 5.08494500
_cell_length_c 5.77978000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72694300
_cell_length_b 5.08494500
_cell_length_c 5.77978000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
1.3634714999999997,
2.5424725,
2.8898900000000003
],
[
-5.35401272138553e-17,
0.87437663253,
2.15726820632
],
[
1.3634715,
1.6680958674700002,
5.04715820632
],
[
1.3634714999999997,
3.4168491325300003,
0.7326217936800002
],... | [
[
2.726943,
0,
1.6697710082036402e-16
],
[
-3.113630809045169e-16,
5.084945,
3.113630809045169e-16
],
[
0,
0,
5.77978
]
] | [
25,
25,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.432728 | 0 | 0.041871 | 58 | 58 | [
"Mn",
"P"
] |
mp-22809 | mp-22809 | KCeSiS4 | # generated using pymatgen
data_KCeSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70026800
_cell_length_b 6.57542200
_cell_length_c 8.82506616
_cell_angle_alpha 72.76269867
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCeSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57542200
_cell_length_b 6.70026800
_cell_length_c 8.82506616
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.23730133
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7419591255685216,
3.356412151116,
0.060155763380721074
],
[
4.53813203367454,
0.006278151116000001,
6.816416231967724
],
[
1.443730156598387,
3.478283325768,
4.405229309857055
],
[
4.836361002644674,
0.12814932576799998,
2.4713426854913907
],
[
... | [
[
6.280091159243061,
0,
-1.9484941646515548
],
[
-4.1027308798147193e-16,
6.700268,
4.1027308798147193e-16
],
[
0,
0,
8.82506616
]
] | [
19,
19,
58,
58,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.689397 | 0.124 | 0 | 4 | 4 | [
"Ce",
"K",
"S",
"Si"
] |
mp-19746 | mp-19746 | NbPbS2 | # generated using pymatgen
data_NbPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39328387
_cell_length_b 3.39328387
_cell_length_c 17.95643400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39328387
_cell_length_b 3.39328387
_cell_length_c 17.95643400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9252734408468166e-16,
1.9591133314007783,
4.489108500000001
],
[
1.6966419983424925,
0.9795566657003891,
13.467325500000001
],
[
0,
0,
0
],
[
0,
0,
8.978217
],
[
0,
0,
15.013105120890001
],
[
0,
0,
6.034888120890002
],... | [
[
3.393283996684984,
0,
9.612391236992589e-16
],
[
-1.6966419983424916,
2.938669997101167,
2.0777871149969216e-16
],
[
0,
0,
17.956434
]
] | [
41,
41,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.130145 | 0 | 0 | 194 | 194 | [
"Nb",
"Pb",
"S"
] |
mp-862886 | mp-862886 | CaPmPt2 | # generated using pymatgen
data_CaPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00589033
_cell_length_b 5.00589033
_cell_length_c 5.00589033
_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_CaPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07939800
_cell_length_b 7.07939800
_cell_length_c 7.07939800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.890152129559245,
2.0436461694720838,
5.00589033
],
[
0,
0,
0
],
[
1.4450760647796224,
1.0218230847360414,
2.502945165
],
[
4.3352281943388675,
3.065469254208125,
7.508835495
]
] | [
[
4.335228194338867,
0,
2.5029451649999994
],
[
1.4450760647796232,
4.087292338944166,
2.5029451649999994
],
[
0,
0,
5.00589033
]
] | [
20,
61,
78,
78
] | [
1,
1,
1
] | -1.013163 | 0 | 0 | 225 | 225 | [
"Ca",
"Pm",
"Pt"
] |
mp-7163 | mp-7163 | Tb | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56088934
_cell_length_b 3.56088934
_cell_length_c 3.56088934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_... | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03585800
_cell_length_b 5.03585800
_cell_length_c 5.03585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_... | [
[
0,
0,
0
]
] | [
[
3.0838206285052037,
0,
1.7804446700000007
],
[
1.0279402095017345,
2.9074539711719867,
1.7804446700000003
],
[
0,
0,
3.56088934
]
] | [
65
] | [
1,
1,
1
] | 0.018885 | 0 | 0.018885 | 225 | 225 | [
"Tb"
] |
mp-753747 | mp-753747 | Ta3O7F | # generated using pymatgen
data_Ta3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30989176
_cell_length_b 6.30989176
_cell_length_c 3.88686300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.93540126
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50576600
_cell_length_b 10.81360000
_cell_length_c 3.88686300
_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
],
[
-1.0286359058989799e-16,
1.6798899186527192,
3.5176521338800475
],
[
3.8868629999999995,
3.894750173775293,
-0.16379181194191292
],
[
-1.5720111292493858e-17,
0.25672890017658717,
1.996981582676777
],
[
3.886863,
1.88455725500612... | [
[
3.886863,
0,
2.3800171658371396e-16
],
[
-3.413482572795235e-16,
5.574640092428012,
-2.9560314380618657
],
[
0,
0,
6.30989176
]
] | [
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -3.376224 | 2.2625 | 0 | 65 | 65 | [
"F",
"O",
"Ta"
] |
mp-866059 | mp-866059 | GdMgRh2 | # generated using pymatgen
data_GdMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67468152
_cell_length_b 4.67468152
_cell_length_c 4.67468152
_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_GdMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61099801
_cell_length_b 6.61099801
_cell_length_c 6.61099801
_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
],
[
2.698928633947769,
1.908430739003013,
4.674681520000001
],
[
1.3494643169738845,
0.9542153695015063,
2.33734076
],
[
4.048392950921653,
2.862646108504519,
7.012022280000001
]
] | [
[
4.048392950921653,
0,
2.3373407600000005
],
[
1.3494643169738845,
3.8168614780060253,
2.3373407600000005
],
[
0,
0,
4.67468152
]
] | [
64,
12,
45,
45
] | [
1,
1,
1
] | -0.66773 | 0 | 0 | 225 | 225 | [
"Gd",
"Mg",
"Rh"
] |
mp-562418 | mp-562418 | ZrFeF6 | # generated using pymatgen
data_ZrFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77451772
_cell_length_b 5.77451772
_cell_length_c 5.77451824
_cell_angle_alpha 58.67381815
_cell_angle_beta 58.67381815
_cell_angle_gamma 58.67381760
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65838216
_cell_length_b 5.65838216
_cell_length_c 14.28473467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.310015661360215,
2.317577278939774,
5.659550677703887
],
[
0,
0,
0
],
[
2.866194656006201,
3.460532230439945,
7.295932630024248
],
[
5.187303838125165,
3.1255913269330104,
5.596535670001886
],
[
3.984802493894481,
0.8299290587428908,
6.... | [
[
4.932716274701321,
0,
2.7722915577038876
],
[
1.6873150480191095,
4.635154557879549,
2.7722915577038876
],
[
0,
0,
5.77451824
]
] | [
40,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.500132 | 0 | 0 | 148 | 148 | [
"F",
"Fe",
"Zr"
] |
mp-1220089 | mp-1220089 | Ni4(GeAs3)3 | # generated using pymatgen
data_Ni4(GeAs3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23282480
_cell_length_b 7.23282480
_cell_length_c 8.28778353
_cell_angle_alpha 55.02923721
_cell_angle_beta 55.02923721
_cell_angle_gamma 71.21250094
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ni4(GeAs3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76111199
_cell_length_b 8.42207000
_cell_length_c 8.28778353
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.82627477
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.387138540387871,
0.005162091125801356,
-1.2403537552602943
],
[
5.10231241620747,
2.969043978208185,
-3.692538198057965
],
[
3.4341757182582042,
5.9095927392718774,
-1.278737247612753
],
[
1.7315304972736152,
2.967360816463377,
1.1555349747921526
],
... | [
[
6.791379670219378,
0,
-2.4826123821106463
],
[
-3.3616904189164325,
5.9266258619992636,
-2.420815045418608
],
[
0,
0,
7.232824800000001
]
] | [
28,
28,
28,
28,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.171085 | 0 | 0.026256 | 8 | 8 | [
"As",
"Ge",
"Ni"
] |
mp-541570 | mp-541570 | SrZrSe3 | # generated using pymatgen
data_SrZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99299400
_cell_length_b 9.06305300
_cell_length_c 14.65583800
_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_SrZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99299400
_cell_length_b 9.06305300
_cell_length_c 14.65583800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9947455,
0.5401217065880001,
12.040298527168
],
[
0.9982484999999994,
8.522931293412,
2.6155394728320007
],
[
2.9947454999999996,
5.071648206588,
9.943458472831999
],
[
0.9982484999999998,
3.9914047934120003,
4.712379527168
],
[
2.9947455,
... | [
[
3.992994,
0,
2.445003660557293e-16
],
[
-5.549519423476408e-16,
9.063053,
5.549519423476408e-16
],
[
0,
0,
14.655838
]
] | [
38,
38,
38,
38,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.87835 | 0.1669 | 0.027113 | 62 | 62 | [
"Se",
"Sr",
"Zr"
] |
mp-21290 | mp-21290 | HoInPt | # generated using pymatgen
data_HoInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67692022
_cell_length_b 7.67692022
_cell_length_c 3.84833200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67692022
_cell_length_b 7.67692022
_cell_length_c 3.84833200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9241660000000012,
2.6992735139390787,
1.5584264104938563
],
[
1.9241660000000016,
3.9491342907793063,
-2.2800336576229068
],
[
1.9241660000000025,
6.648407804718382,
0.7216076927096285
],
[
3.8483320000000005,
1.736198456163182,
6.67452561275462
],
... | [
[
3.848332,
0,
2.356423732928166e-16
],
[
2.5453886018846435e-15,
6.648407804718383,
-3.8384598872097113
],
[
0,
0,
7.67692022
]
] | [
67,
67,
67,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.994584 | 0 | 0 | 189 | 189 | [
"Ho",
"In",
"Pt"
] |
mp-23017 | mp-23017 | CsCu2Br3 | # generated using pymatgen
data_CsCu2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21428452
_cell_length_b 8.21428452
_cell_length_c 5.62208100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.80172507
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsCu2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02361600
_cell_length_b 13.01633600
_cell_length_c 5.62208100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4055202499999997,
2.5551940722082853,
4.896194063273944
],
[
4.216560749999999,
5.386505142721241,
1.2195472107815313
],
[
-7.380162370334473e-17,
1.20527198135378,
0.9281554744570294
],
[
2.8110404999999994,
6.736427233575746,
5.187585799598447
],
... | [
[
5.622081,
0,
3.4425317505985753e-16
],
[
-4.862888261677246e-16,
7.9416992149295265,
-2.098543245944523
],
[
0,
0,
8.21428452
]
] | [
55,
55,
29,
29,
29,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.065117 | 1.4959 | 0 | 63 | 63 | [
"Br",
"Cs",
"Cu"
] |
mp-643370 | mp-643370 | Ba2MgH6 | # generated using pymatgen
data_Ba2MgH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73581791
_cell_length_b 5.73581791
_cell_length_c 4.54289400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999901
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2MgH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73581791
_cell_length_b 5.73581791
_cell_length_c 4.54289400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.334048078176001,
1.6557880236985576,
2.8679089263900392
],
[
1.208845921824002,
3.3115760473971165,
-5.7219924090316656e-8
],
[
0,
0,
0
],
[
1.0180670882940004,
0.851018747388253,
4.261810201329923
],
[
1.0180670882940004,
0.851018747388252... | [
[
4.542894,
0,
2.781720297982858e-16
],
[
1.901789459877124e-15,
4.967364071095674,
-2.867909040829886
],
[
0,
0,
5.735817910000001
]
] | [
56,
56,
12,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.550787 | 2.9094 | 0 | 164 | 164 | [
"Ba",
"Mg",
"H"
] |
mp-23853 | mp-23853 | CoH4(ClO)2 | # generated using pymatgen
data_CoH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60349421
_cell_length_b 5.68606864
_cell_length_c 5.68606878
_cell_angle_alpha 97.46506298
_cell_angle_beta 96.90877735
_cell_angle_gamma 96.90877150
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CoH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50077763
_cell_length_b 8.54773915
_cell_length_c 3.60349421
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.50802845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.855232996073196,
1.2063781829257474,
2.9013588405504804
],
[
0.24465610970867843,
2.218169692958113,
4.097031734290721
],
[
2.5541827479853816,
3.365705062553097,
0.4168387530047943
],
[
-0.05638542674967419,
4.3774854048471195... | [
[
3.577328972166078,
0,
-0.4334604323403945
],
[
-0.7784857586572872,
5.583869171642038,
-0.7387432411500618
],
[
0,
0,
5.68606878
]
] | [
27,
1,
1,
1,
1,
17,
17,
8,
8
] | [
1,
1,
1
] | -1.237281 | 2.8332 | 0 | 12 | 12 | [
"Cl",
"Co",
"H",
"O"
] |
mp-1102110 | mp-1102110 | TmGePt | # generated using pymatgen
data_TmGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32181300
_cell_length_b 6.97190200
_cell_length_c 7.63155400
_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_TmGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32181300
_cell_length_b 6.97190200
_cell_length_c 7.63155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0804532499999995,
6.931862366813999,
2.303737205980001
],
[
1.0804532499999997,
3.4459113668140002,
1.5120397940200003
],
[
3.24135975,
0.040039633186,
5.32781679402
],
[
3.24135975,
3.5259906331860003,
6.119514205980001
],
[
1.0804532499999997... | [
[
4.321813,
0,
2.6463472284817097e-16
],
[
-4.269058734134515e-16,
6.971902,
4.269058734134515e-16
],
[
0,
0,
7.631554
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.127755 | 0 | 0 | 62 | 62 | [
"Ge",
"Pt",
"Tm"
] |
mp-972046 | mp-972046 | Yb2HgBi | # generated using pymatgen
data_Yb2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47966178
_cell_length_b 5.47966178
_cell_length_c 5.47966178
_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_Yb2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74941201
_cell_length_b 7.74941201
_cell_length_c 7.74941201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7455263056266554,
3.355593831007752,
8.21949267
],
[
1.5818421018755533,
1.1185312770025833,
2.739830890000001
],
[
0,
0,
0
],
[
3.1636842037511044,
2.237062554005168,
5.479661779999999
]
] | [
[
4.745526305626656,
0,
2.7398308899999995
],
[
1.5818421018755506,
4.474125108010337,
2.73983089
],
[
0,
0,
5.479661779999999
]
] | [
70,
70,
80,
83
] | [
1,
1,
1
] | -0.701235 | 0 | 0.012567 | 225 | 225 | [
"Bi",
"Hg",
"Yb"
] |
mp-555909 | mp-555909 | Tb5Se2Cl3O10 | # generated using pymatgen
data_Tb5Se2Cl3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73083542
_cell_length_b 6.73083542
_cell_length_c 9.90766473
_cell_angle_alpha 89.09558221
_cell_angle_beta 89.09558221
_cell_angle_gamma 48.32254246
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb5Se2Cl3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28238800
_cell_length_b 5.50994800
_cell_length_c 9.90766473
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.99126297
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-8.673451465869707e-16,
2.6244149105644183,
0.9772304156979066
],
[
2.7549739987220625,
4.927926772402981,
2.236070528030604
],
[
-1.0914560203061466e-16,
1.212348163991623,
7.565351917655733
],
[
2.7549739987220625,
6.817074611914058e-16,
9.90766473
]... | [
[
5.509947997444126,
0,
3.3738700892691586e-16
],
[
-2.7549739987220634,
6.140274936394604,
-0.1062422843136653
],
[
0,
0,
9.90766473
]
] | [
65,
65,
65,
65,
65,
34,
34,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.029974 | 3.784 | 0 | 12 | 12 | [
"Cl",
"O",
"Se",
"Tb"
] |
mp-866203 | mp-866203 | AcYbHg2 | # generated using pymatgen
data_AcYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55669682
_cell_length_b 5.55669682
_cell_length_c 5.55669682
_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_AcYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85835600
_cell_length_b 7.85835600
_cell_length_c 7.85835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2081604048321366,
2.2685119773909834,
5.556696819999998
],
[
0,
0,
0
],
[
4.812240607248205,
3.4027679660864756,
8.335045229999999
],
[
1.604080202416066,
1.134255988695492,
2.7783484099999987
]
] | [
[
4.812240607248206,
0,
2.778348409999999
],
[
1.6040802024160676,
4.537023954781968,
2.778348409999999
],
[
0,
0,
5.556696819999999
]
] | [
89,
70,
80,
80
] | [
1,
1,
1
] | -0.57647 | 0 | 0 | 225 | 225 | [
"Ac",
"Yb",
"Hg"
] |
mp-655360 | mp-655360 | UI4 | # generated using pymatgen
data_UI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74184449
_cell_length_b 8.74184449
_cell_length_c 7.69438492
_cell_angle_alpha 88.25332978
_cell_angle_beta 88.25332978
_cell_angle_gamma 61.36108670
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI4... | # generated using pymatgen
data_UI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.03641999
_cell_length_b 8.92106800
_cell_length_c 7.69438492
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.03106223
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI... | [
[
5.78800105314397,
1.0993824047463665,
8.26537314296352
],
[
2.0416196478375768,
6.571708581866112,
4.900861004410024
],
[
0.5862177488547733,
1.725205349616186,
0.9625686457520592
],
[
3.4291628814042245,
7.668145287673621,
11.064422093194398
],
[
... | [
[
7.690809831103125,
0,
0.23452811970195728
],
[
0.1388108698784217,
7.67109098661248,
4.189861537671588
],
[
0,
0,
8.74184449
]
] | [
92,
92,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.150008 | 0.2599 | 0 | 15 | 15 | [
"I",
"U"
] |
mp-1102914 | mp-1102914 | Ba2Eu3Si7 | # generated using pymatgen
data_Ba2Eu3Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32479084
_cell_length_b 9.32479084
_cell_length_c 4.13342500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000599
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2Eu3Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32479084
_cell_length_b 9.32479084
_cell_length_c 4.13342500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.133425000000002,
5.383670176656816,
5.628370140078925e-7
],
[
4.133425000000001,
2.691835088328408,
4.662395701418507
],
[
2.0667125,
4.163318059528921e-17,
6.978486968839199
],
[
2.066712500000002,
6.043546630209641,
5.835547987404347
],
[
2.0... | [
[
4.133425,
0,
2.530992847882824e-16
],
[
3.0917626685542206e-15,
8.075505264985223,
-4.662394575744478
],
[
0,
0,
9.324790839999999
]
] | [
56,
56,
63,
63,
63,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.460933 | 0 | 0 | 189 | 189 | [
"Ba",
"Eu",
"Si"
] |
mp-27821 | mp-27821 | Ag3P11 | # generated using pymatgen
data_Ag3P11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58335651
_cell_length_b 7.58335651
_cell_length_c 6.68122537
_cell_angle_alpha 65.52252739
_cell_angle_beta 65.52252739
_cell_angle_gamma 60.59734251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag3P11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.09504999
_cell_length_b 7.65172200
_cell_length_c 6.68122537
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.67783443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.402514692757171,
4.513168354404364,
8.083977534448632
],
[
5.607811449085047,
2.613975622710086,
6.86530203420438
],
[
0.015648316551311863,
0.004394274569000292,
0.014373258392651422
],
[
0.6099588975057828,
1.2029422160346872,
2.262206940085368
],
... | [
[
6.080745218499934,
0,
2.7682684176975734
],
[
1.7574310182509478,
6.368513868116658,
3.723004604543839
],
[
0,
0,
7.58335651
]
] | [
47,
47,
47,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.025215 | 1.0961 | 0 | 8 | 8 | [
"Ag",
"P"
] |
mp-2818 | mp-2818 | YbAu | # generated using pymatgen
data_YbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57998800
_cell_length_b 3.57998800
_cell_length_c 3.57998800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57998800
_cell_length_b 3.57998800
_cell_length_c 3.57998800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.789994,
1.789994,
1.7899940000000003
],
[
0,
0,
0
]
] | [
[
3.579988,
0,
2.1921104225929675e-16
],
[
-2.1921104225929675e-16,
3.579988,
2.1921104225929675e-16
],
[
0,
0,
3.579988
]
] | [
70,
79
] | [
1,
1,
1
] | -0.948364 | 0 | 0.006875 | 221 | 221 | [
"Au",
"Yb"
] |
mp-558802 | mp-558802 | Hg2MoO4 | # generated using pymatgen
data_Hg2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49797151
_cell_length_b 7.49797151
_cell_length_c 5.05743481
_cell_angle_alpha 75.01753684
_cell_angle_beta 75.01753684
_cell_angle_gamma 106.83005847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93779600
_cell_length_b 12.04135000
_cell_length_c 5.05743481
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.70601559
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.3903073293874823,
5.045553401584152,
1.737754362057639
],
[
-1.10492434252444,
3.122544954114593,
0.8065452927615786
],
[
1.9076005858452196,
1.6485501998123033,
2.2818343993314696
],
[
3.402832257757143,
3.571558647281862,
3.213043468627531
],
[
... | [
[
4.885507309774594,
0,
-1.3074651748856443
],
[
-2.587599394541892,
6.694103601396455,
-2.170917573725246
],
[
0,
0,
7.497971509999999
]
] | [
80,
80,
80,
80,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.347227 | 1.9134 | 0.007322 | 15 | 15 | [
"Hg",
"Mo",
"O"
] |
mvc-13894 | mvc-13894 | Ta2O5 | # generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68188300
_cell_length_b 5.99826500
_cell_length_c 10.40700300
_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_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68188300
_cell_length_b 5.99826500
_cell_length_c 10.40700300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8409415,
1.27577098285,
8.967308611983
],
[
1.8409414999999998,
4.72249401715,
1.4396943880170003
],
[
1.8409414999999998,
4.27490348285,
6.643195888017
],
[
1.8409415,
1.72336151715,
3.763807111983
],
[
-1.052349336364809e-16,
1.7186168895... | [
[
3.681883,
0,
2.254503115392527e-16
],
[
-3.672878016343799e-16,
5.998265,
3.672878016343799e-16
],
[
0,
0,
10.407003
]
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.258076 | 2.8188 | 0.077496 | 55 | 55 | [
"O",
"Ta"
] |
mp-1184090 | mp-1184090 | Er2MgGa | # generated using pymatgen
data_Er2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12650295
_cell_length_b 5.12650295
_cell_length_c 5.12650295
_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_Er2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24997000
_cell_length_b 7.24997000
_cell_length_c 7.24997000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.439681787275867,
3.1393290980931745,
7.6897544249999985
],
[
1.4798939290919575,
1.0464430326977248,
2.5632514750000013
],
[
0,
0,
0
],
[
2.959787858183912,
2.092886065395449,
5.12650295
]
] | [
[
4.439681787275866,
0,
2.5632514749999995
],
[
1.4798939290919566,
4.185772130790901,
2.5632514749999995
],
[
0,
0,
5.12650295
]
] | [
68,
68,
12,
31
] | [
1,
1,
1
] | -0.324765 | 0 | 0.043859 | 225 | 225 | [
"Er",
"Ga",
"Mg"
] |
mp-1208726 | mp-1208726 | Sr3Mo2O7 | # generated using pymatgen
data_Sr3Mo2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.03488982
_cell_length_b 11.03488982
_cell_length_c 11.03488982
_cell_angle_alpha 158.96636068
_cell_angle_beta 158.96636068
_cell_angle_gamma 29.91804344
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3Mo2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02826800
_cell_length_b 4.02826800
_cell_length_c 21.32185000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.190485532497689,
1.2322454841383348,
6.412778462307612
],
[
2.633618121076033,
2.726000399040656,
3.1515988888094117
],
[
1.9120518267868607,
1.9791229415894955,
-0.735256234441488
],
[
0.3786895125024449,
0.3919732150735659,
2.039883630154206
],
[... | [
[
3.9605986094208623,
0,
-0.735256234349231
],
[
-0.13649495584714103,
3.95824588317899,
-0.7352562345337449
],
[
0,
0,
11.03488982
]
] | [
38,
38,
38,
42,
42,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.637197 | 0 | 0.040257 | 139 | 139 | [
"Mo",
"O",
"Sr"
] |
mp-1184485 | mp-1184485 | GdLuIr2 | # generated using pymatgen
data_GdLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82048269
_cell_length_b 4.82048269
_cell_length_c 4.82048269
_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_GdLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81719200
_cell_length_b 6.81719200
_cell_length_c 6.81719200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.783106978695432,
1.967953817403145,
4.82048269
],
[
0,
0,
0
],
[
4.174660468043147,
2.9519307261047163,
7.230724035000001
],
[
1.3915534893477162,
0.9839769087015732,
2.4102413450000015
]
] | [
[
4.174660468043147,
0,
2.4102413450000006
],
[
1.3915534893477157,
3.9359076348062874,
2.410241345
],
[
0,
0,
4.8204826899999995
]
] | [
64,
71,
77,
77
] | [
1,
1,
1
] | -0.838585 | 0 | 0 | 225 | 225 | [
"Gd",
"Ir",
"Lu"
] |
mp-1527 | mp-1527 | TbCu2 | # generated using pymatgen
data_TbCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47771053
_cell_length_b 5.47771053
_cell_length_c 5.47771053
_cell_angle_alpha 133.56799163
_cell_angle_beta 101.63019245
_cell_angle_gamma 96.26868443
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31861200
_cell_length_b 6.92191000
_cell_length_c 7.31149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.37313848863601,
1.4494903348892363,
5.422742734809107
],
[
3.4716785103283527,
3.5771265850666407,
2.861632796851023
],
[
4.655589539172141,
3.5970671743881053,
5.579201464248387
],
[
1.1892274597922219,
1.4295497455677717,
2.7051740674117433
],
[
... | [
[
3.968913537885946,
0,
1.7023909436366729
],
[
1.8759034610784164,
5.026616919955877,
1.1042740580128652
],
[
0,
0,
5.477710530010593
]
] | [
65,
65,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.26468 | 0 | 0 | 74 | 74 | [
"Cu",
"Tb"
] |
mp-14105 | mp-14105 | AlTlO2 | # generated using pymatgen
data_AlTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71726945
_cell_length_b 5.71726945
_cell_length_c 5.71726945
_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_AlTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08544000
_cell_length_b 8.08544000
_cell_length_c 8.08544000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.650433527993564,
1.1670327395418851,
2.8586347250000013
],
[
3.3008670559871236,
2.3340654790837707,
5.71726945
],
[
4.951300583980685,
3.501098218625655,
8.575904175000002
],
[
0,
0,
0
],
[
4.951300583980687,
1.7505491093128283,
5.7172... | [
[
4.951300583980685,
0,
2.8586347250000004
],
[
1.6504335279935618,
4.6681309581675405,
2.8586347250000004
],
[
0,
0,
5.71726945
]
] | [
13,
13,
81,
81,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.431645 | 2.2544 | 0.028416 | 227 | 227 | [
"Al",
"Tl",
"O"
] |
mp-35527 | mp-35527 | Zr7(NO2)4 | # generated using pymatgen
data_Zr7(NO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23137700
_cell_length_b 6.28890688
_cell_length_c 6.48686669
_cell_angle_alpha 100.48192078
_cell_angle_beta 99.86744435
_cell_angle_gamma 99.13372203
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr7(NO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23137700
_cell_length_b 6.28890688
_cell_length_c 6.48686669
_cell_angle_alpha 100.48192078
_cell_angle_beta 99.86744435
_cell_angle_gamma 99.13372203
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5582883814502668,
0.7691839394513693,
3.5743006494788876
],
[
0,
0,
0
],
[
4.69509202842425,
2.33464562450704,
3.061285408673513
],
[
3.3180125491310597,
1.9676300641668243,
-0.1451204323658783
],
[
1.6088876123404425,
4.096337293248677,
... | [
[
6.139195353968086,
0,
-1.06786690272976
],
[
-1.2122951924965835,
6.063967357415501,
-1.1441110084953559
],
[
0,
0,
6.48686669
]
] | [
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.016708 | 2.6876 | 0.031883 | 2 | 2 | [
"N",
"O",
"Zr"
] |
mp-754676 | mp-754676 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20246538
_cell_length_b 5.20246538
_cell_length_c 4.86105400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20246538
_cell_length_b 5.20246538
_cell_length_c 4.86105400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6457905000000004,
0,
2.232402833093414e-16
],
[
1.2152634999999996,
0,
7.441342776978044e-17
],
[
1.2152635000000012,
3.0036450270024084,
-4.1466982968835346e-7
],
[
3.645790500000001,
1.5018225135012049,
2.601232482665085
],
[
2.43052700000000... | [
[
4.861054,
0,
2.976537110791219e-16
],
[
1.724949199960352e-15,
4.505467540503613,
-2.601233312004745
],
[
0,
0,
5.20246538
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.022887 | 3.6582 | 0.024485 | 182 | 182 | [
"F",
"Li",
"Mn"
] |
mp-1218978 | mp-1218978 | SmTmS2 | # generated using pymatgen
data_SmTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94190101
_cell_length_b 6.94190101
_cell_length_c 6.94190152
_cell_angle_alpha 32.40618745
_cell_angle_beta 32.40618745
_cell_angle_gamma 32.40619455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87417766
_cell_length_b 3.87417766
_cell_length_c 19.71502404
_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
],
[
2.711681502230431,
1.6537907003108985,
4.55201312618958
],
[
1.3240164570050392,
0.8074864624966004,
2.38552444952327
],
[
4.099346547455823,
2.5000949381251956,
6.718501802855892
]
] | [
[
3.7202895110195087,
0,
1.0810623661895804
],
[
1.7030734934413534,
3.307581400621796,
1.0810623661895806
],
[
0,
0,
6.94190152
]
] | [
62,
69,
16,
16
] | [
1,
1,
1
] | -2.230283 | 0 | 0 | 166 | 166 | [
"S",
"Sm",
"Tm"
] |
mp-19225 | mp-19225 | FeAgO2 | # generated using pymatgen
data_FeAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32822797
_cell_length_b 6.16443413
_cell_length_c 7.21251305
_cell_angle_alpha 115.30089777
_cell_angle_beta 104.24079388
_cell_angle_gamma 89.99967460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07774574
_cell_length_b 3.07774574
_cell_length_c 18.82390807
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0806495813541113,
4.150915697436674,
0.9745869337253268
],
[
-0.6684488290313372,
5.531843090788196,
0.9724974303559362
],
[
2.414940578915175,
1.3845072476006532,
2.2916552154034004
],
[
-0.3341402637529562,
2.7652465187814332,
2.289649373724527
],
... | [
[
5.1644922278452645,
0,
-1.3107377040492059
],
[
-0.668594398347217,
5.533005021842784,
-2.6342143234501854
],
[
0,
0,
7.21233418374017
]
] | [
26,
26,
26,
26,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.221708 | 1.1648 | 0 | 166 | 166 | [
"Fe",
"Ag",
"O"
] |
mp-2303 | mp-2303 | DyZn | # generated using pymatgen
data_DyZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57171300
_cell_length_b 3.57171300
_cell_length_c 3.57171300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57171300
_cell_length_b 3.57171300
_cell_length_c 3.57171300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
0,
0,
0
],
[
1.7858565,
1.7858565,
1.7858565000000002
]
] | [
[
3.571713,
0,
2.187043446461495e-16
],
[
-2.187043446461495e-16,
3.571713,
2.187043446461495e-16
],
[
0,
0,
3.571713
]
] | [
66,
30
] | [
1,
1,
1
] | -0.346688 | 0 | 0 | 221 | 221 | [
"Dy",
"Zn"
] |
mp-1215710 | mp-1215710 | Yb4Pt3Au | # generated using pymatgen
data_Yb4Pt3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44619200
_cell_length_b 5.65302400
_cell_length_c 7.21158534
_cell_angle_alpha 89.93029882
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb4Pt3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65302400
_cell_length_b 4.44619200
_cell_length_c 7.21158534
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06970118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2230959999999995,
3.653591931898636,
4.989294363284279
],
[
2.2230959999999995,
4.822772102534004,
1.3003609696020137
],
[
-1.24978332990683e-16,
2.0410510700341975,
2.2037905493314383
],
[
-4.901692761438465e-17,
0.8005071772287674,
5.955651960627362
... | [
[
4.446192,
0,
2.722507400597284e-16
],
[
-3.4614763122151196e-16,
5.653019817020114,
0.006876987267308741
],
[
0,
0,
7.21158534
]
] | [
70,
70,
70,
70,
78,
78,
78,
79
] | [
1,
1,
1
] | -1.051124 | 0 | 0.001896 | 6 | 6 | [
"Au",
"Pt",
"Yb"
] |
mp-13911 | mp-13911 | Ca(ZnGe)2 | # generated using pymatgen
data_Ca(ZnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15563417
_cell_length_b 6.15563417
_cell_length_c 6.15563417
_cell_angle_alpha 138.87292750
_cell_angle_beta 138.87292750
_cell_angle_gamma 59.56866533
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(ZnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32428200
_cell_length_b 4.32428200
_cell_length_c 10.68496600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5848315977009629,
3.0063418247967872,
1.5589309467183183
],
[
2.8941124397544518,
1.002113941598929,
1.5589309469475896
],
[
1.3303690735871752,
1.5328575358043206,
3.5462405357222253
],
[
2.1485749638682394,
2.4755982305913964... | [
[
4.048752860781196,
0,
-1.5188861379377747
],
[
-0.5698088233257813,
4.008455766395715,
-1.518886138396317
],
[
0,
0,
6.15563417
]
] | [
20,
30,
30,
32,
32
] | [
1,
1,
1
] | -0.324721 | 0 | 0.002289 | 139 | 139 | [
"Ca",
"Zn",
"Ge"
] |
mp-998911 | mp-998911 | TmGe | # generated using pymatgen
data_TmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70744643
_cell_length_b 5.70744643
_cell_length_c 3.91267200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.46681091
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23294400
_cell_length_b 10.60103599
_cell_length_c 3.91267200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.934504,
0.5427691704573891,
1.3593176558435738
],
[
0.9781680000000006,
3.3883751882139213,
2.7784412523827733
],
[
2.9345040000000004,
1.622461899710823,
4.063313147192778
],
[
0.9781680000000004,
2.308682458960487,
0.07444576103356895
]
] | [
[
3.912672,
0,
2.3958206204567367e-16
],
[
6.321762282327868e-16,
3.93114435867131,
-1.5696875217736543
],
[
0,
0,
5.707446430000001
]
] | [
69,
69,
32,
32
] | [
1,
1,
1
] | -0.838872 | 0 | 0 | 63 | 63 | [
"Ge",
"Tm"
] |
mp-972536 | mp-972536 | Sm2TlAg | # generated using pymatgen
data_Sm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37915927
_cell_length_b 5.37915927
_cell_length_c 5.37915927
_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_Sm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60727999
_cell_length_b 7.60727999
_cell_length_c 7.60727999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.658488578822555,
3.294048864165511,
8.068738904999998
],
[
1.552829526274185,
1.09801628805517,
2.689579635
],
[
0,
0,
0
],
[
3.10565905254837,
2.19603257611034,
5.379159269999999
]
] | [
[
4.658488578822556,
0,
2.6895796349999994
],
[
1.552829526274184,
4.392065152220682,
2.689579635
],
[
0,
0,
5.379159269999999
]
] | [
62,
62,
81,
47
] | [
1,
1,
1
] | -0.331912 | 0 | 0 | 225 | 225 | [
"Sm",
"Tl",
"Ag"
] |
mp-1522546 | mp-1522546 | BaCaSmNbO6 | # generated using pymatgen
data_BaCaSmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93838456
_cell_length_b 6.01274901
_cell_length_c 8.47797239
_cell_angle_alpha 90.56977011
_cell_angle_beta 89.45911849
_cell_angle_gamma 89.93885785
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaCaSmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93838456
_cell_length_b 6.01274901
_cell_length_c 8.47797239
_cell_angle_alpha 90.56977011
_cell_angle_beta 90.54088151
_cell_angle_gamma 90.06114215
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.899960252050375,
5.818406431591418,
6.240415651278821
],
[
0.031178561971517426,
0.19404122637754775,
2.1217062701801273
],
[
3.0168485178503572,
2.7612551267117347,
6.270010004749238
],
[
2.9142902961715356,
3.2511925312572303,
2.092111916709709
],
... | [
[
5.938119957402376,
0,
-0.05605848683288881
],
[
-0.006981143380483575,
6.012447657968965,
-0.05979198170816332
],
[
0,
0,
8.47797239
]
] | [
56,
56,
20,
20,
62,
62,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.378543 | 3.0694 | 0.07233 | 2 | 2 | [
"Ba",
"Ca",
"Nb",
"O",
"Sm"
] |
mp-20935 | mp-20935 | ZrSnIr | # generated using pymatgen
data_ZrSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37591185
_cell_length_b 7.37591185
_cell_length_c 3.74988100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999869
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37591185
_cell_length_b 7.37591185
_cell_length_c 3.74988100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8749405000000023,
6.38772712249541,
0.7734379705432031
],
[
1.874940500000001,
3.863680627312574,
-2.23069710913397
],
[
1.8749405000000008,
2.5240464951828376,
1.4572588464951741
],
[
3.7498810000000016,
4.6824850407825265,
2.703433856026239
],
[
... | [
[
3.749881,
0,
2.296139881916738e-16
],
[
2.445585211847264e-15,
6.387727122495411,
-3.6879560710477968
],
[
0,
0,
7.37591185
]
] | [
40,
40,
40,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | -0.730151 | 0 | 0.018636 | 189 | 189 | [
"Zr",
"Sn",
"Ir"
] |
mp-1106183 | mp-1106183 | LiAlS2 | # generated using pymatgen
data_LiAlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26320400
_cell_length_b 6.55088800
_cell_length_c 7.92065400
_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_LiAlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26320400
_cell_length_b 6.55088800
_cell_length_c 7.92065400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7402230279439996,
6.001654999192,
2.9821341516540003
],
[
3.8718250279440003,
0.549233000808,
4.938519848346
],
[
3.871825027944,
3.824677000808,
6.942461151654
],
[
0.7402230279439997,
2.726210999192,
0.9781928483460002
],
[
3.8868880335639995... | [
[
6.263204,
0,
3.8351063655034496e-16
],
[
-4.011262010386403e-16,
6.550888,
4.011262010386403e-16
],
[
0,
0,
7.920654
]
] | [
3,
3,
3,
3,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.531455 | 4.1061 | 0 | 33 | 33 | [
"Al",
"Li",
"S"
] |
mp-1216459 | mp-1216459 | VGa2FeCo4 | # generated using pymatgen
data_VGa2FeCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02438781
_cell_length_b 7.02438781
_cell_length_c 7.02438839
_cell_angle_alpha 33.64356983
_cell_angle_beta 33.64356983
_cell_angle_gamma 33.64356823
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VGa2FeCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06565618
_cell_length_b 4.06565618
_cell_length_c 19.86176124
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.829833807745559,
1.7334537829918297,
4.688778465108612
],
[
1.416399736788038,
0.8676352212782024,
2.339484593437304
],
[
4.24326787870308,
2.599272344705457,
7.0380723367799245
],
[
0,
0,
0
],
[
3.533822883433653,
2.1646920144018393,
2... | [
[
3.8916848639963026,
0,
1.1765842701086133
],
[
1.767982751494816,
3.4669075659836595,
1.1765842701086133
],
[
0,
0,
7.02438839
]
] | [
23,
31,
31,
26,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.268127 | 0 | 0.009825 | 166 | 166 | [
"Co",
"Fe",
"Ga",
"V"
] |
mp-1114439 | mp-1114439 | Rb2NaErCl6 | # generated using pymatgen
data_Rb2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60441583
_cell_length_b 7.60441583
_cell_length_c 7.60441583
_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_Rb2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75426800
_cell_length_b 10.75426800
_cell_length_c 10.75426800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.195205763240176,
1.5522448812869196,
3.802207915000001
],
[
6.585617289720528,
4.656734643860757,
11.406623745
],
[
4.390411526480351,
3.104489762573838,
7.604415830000001
],
[
0,
0,
0
],
[
3.260763031128483,
4.7020539854148105,
5.64780... | [
[
6.5856172897205285,
0,
3.8022079149999994
],
[
2.1952057632401742,
6.208979525147676,
3.8022079150000008
],
[
0,
0,
7.60441583
]
] | [
37,
37,
11,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.46695 | 5.1785 | 0 | 225 | 225 | [
"Cl",
"Er",
"Na",
"Rb"
] |
mp-1103415 | mp-1103415 | Sm3(CuGe)4 | # generated using pymatgen
data_Sm3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14899437
_cell_length_b 8.14899437
_cell_length_c 8.14899437
_cell_angle_alpha 149.42204247
_cell_angle_beta 131.44185838
_cell_angle_gamma 58.47991041
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sm3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29757600
_cell_length_b 6.70143000
_cell_length_c 14.22132601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.3766253811726374,
3.0310467726609125,
-1.3777517213408095
],
[
0.4458674154557354,
0.7967894514100117,
1.6310493936965516
],
[
2.9463586946169604,
5.265304093911816,
2.6292244364932715
],
[
0.9830034075066674,
3.154325506998578,
3.59597283052656
],
... | [
[
4.14547687241797,
0,
-1.1332170971285593
],
[
-0.7532507623452751,
6.062093545321825,
-2.7555034426816194
],
[
0,
0,
8.14899437
]
] | [
62,
62,
62,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.620781 | 0 | 0 | 71 | 71 | [
"Cu",
"Ge",
"Sm"
] |
mp-1079458 | mp-1079458 | Cs2NaCeCl6 | # generated using pymatgen
data_Cs2NaCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85748793
_cell_length_b 7.85748793
_cell_length_c 7.85748793
_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_Cs2NaCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.11216600
_cell_length_b 11.11216600
_cell_length_c 11.11216600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2682613857698675,
1.6039030073814695,
3.928743965000002
],
[
6.8047841573096015,
4.811709022144407,
11.786231894999998
],
[
4.536522771539734,
3.207806014762937,
7.8574879300000005
],
[
0,
0,
0
],
[
3.39160876402685,
4.82695893193859,
5... | [
[
6.804784157309603,
0,
3.928743964999999
],
[
2.268261385769866,
6.415612029525875,
3.9287439649999985
],
[
0,
0,
7.857487929999999
]
] | [
55,
55,
11,
58,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.466501 | 0.4223 | 0 | 225 | 225 | [
"Ce",
"Cl",
"Cs",
"Na"
] |
mp-1223955 | mp-1223955 | Hg2TeS | # generated using pymatgen
data_Hg2TeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77131192
_cell_length_b 7.77131192
_cell_length_c 7.77131159
_cell_angle_alpha 33.55270502
_cell_angle_beta 33.55270502
_cell_angle_gamma 33.55269691
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2TeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48617048
_cell_length_b 4.48617048
_cell_length_c 21.98095549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.195921226068953,
3.7941469440283577,
2.7614046607949554
],
[
3.1682375367046736,
1.9401083921576296,
5.033242090345753
],
[
2.3536349947889854,
1.4412767201210133,
7.73536541614202
],
[
5.463300618846808,
3.345517896530334,
5.191585184266586
]
] | [
[
4.29523381063744,
0,
1.2948731034635124
],
[
1.9524368716932587,
3.825836346486304,
1.2948731034635124
],
[
0,
0,
7.77131159
]
] | [
80,
80,
52,
16
] | [
1,
1,
1
] | -0.334881 | 0 | 0.044354 | 160 | 160 | [
"Hg",
"S",
"Te"
] |
mp-756837 | mp-756837 | Ca4Zr3TaO12 | # generated using pymatgen
data_Ca4Zr3TaO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62979000
_cell_length_b 5.79975127
_cell_length_c 8.06478324
_cell_angle_alpha 90.45980080
_cell_angle_beta 90.04461590
_cell_angle_gamma 90.11293687
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca4Zr3TaO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62979000
_cell_length_b 5.79975127
_cell_length_c 8.06478324
_cell_angle_alpha 90.45980080
_cell_angle_beta 90.04461590
_cell_angle_gamma 90.11293687
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.07905643964403249,
5.493383165288053,
2.0756643436033264
],
[
2.8772204273219373,
3.1937907361334243,
6.056248371921194
],
[
2.7640361114994465,
2.6057624404529767,
2.0506937068037105
],
[
5.5622000991773515,
0.30617001129834925,
6.031277735121579
],... | [
[
5.629788293146571,
0,
-0.004383885242705052
],
[
0.011468245674813216,
5.799553176586402,
0.046542723967609424
],
[
0,
0,
8.06478324
]
] | [
20,
20,
20,
20,
40,
40,
40,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.558257 | 0 | 0.033004 | 2 | 2 | [
"Ca",
"O",
"Ta",
"Zr"
] |
mp-1228753 | mp-1228753 | AsPRu | # generated using pymatgen
data_AsPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96155600
_cell_length_b 5.32735771
_cell_length_c 6.10365844
_cell_angle_alpha 91.92363287
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AsPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32735771
_cell_length_b 2.96155600
_cell_length_c 6.10365844
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.92363287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.4807779999999997,
3.5739949309030568,
0.714479160532052
],
[
1.480778,
1.7503605752139373,
5.210353624770162
],
[
-5.3266574375796313e-17,
0.8699091756559129,
2.2483752822613914
],
[
-2.727561720286418e-16,
4.4544463304610815,
3.6764575030408215
],
... | [
[
2.961556,
0,
1.8134300379478194e-16
],
[
-3.2602274640443813e-16,
5.324355506116994,
-0.17882565469778688
],
[
0,
0,
6.10365844
]
] | [
33,
33,
15,
15,
44,
44
] | [
1,
1,
1
] | -0.460098 | 0.4143 | 0.043088 | 10 | 10 | [
"As",
"P",
"Ru"
] |
mp-1078780 | mp-1078780 | ZnCd3S4 | # generated using pymatgen
data_ZnCd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81346200
_cell_length_b 5.81346200
_cell_length_c 5.81346200
_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_ZnCd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81346200
_cell_length_b 5.81346200
_cell_length_c 5.81346200
_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
],
[
-1.7798594075661927e-16,
2.906731,
2.906731
],
[
2.906731,
2.906731,
3.5597188151323855e-16
],
[
2.906731,
0,
2.906731
],
[
4.43776435232,
4.43776435232,
1.3756976476800005
],
[
4.43776435232,
1.37569764768,
4... | [
[
5.813462,
0,
3.5597188151323855e-16
],
[
-3.5597188151323855e-16,
5.813462,
3.5597188151323855e-16
],
[
0,
0,
5.813462
]
] | [
30,
48,
48,
48,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.917019 | 1.2164 | 0.011642 | 215 | 215 | [
"Cd",
"S",
"Zn"
] |
mp-755749 | mp-755749 | Cr2O3 | # generated using pymatgen
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13669900
_cell_length_b 5.29964000
_cell_length_c 7.31397900
_cell_angle_alpha 90.00006377
_cell_angle_beta 89.99992737
_cell_angle_gamma 90.00006590
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13669900
_cell_length_b 5.29964000
_cell_length_c 7.31397900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.853931914427534,
0.18162926207976732,
4.426717737482332
],
[
3.8511278177552137,
5.118010737913444,
0.7697337280956982
],
[
1.2855850443653056,
2.4681907379168377,
0.7697128987355237
],
[
1.2827602777245706,
2.8314492620763727,
4.42669548548068
],
... | [
[
5.136698999995872,
0,
0.000006511447292729899
],
[
0.0000060954899398904505,
5.299639999993211,
0.000005898480580166592
],
[
0,
0,
7.313979
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.319912 | 2.3439 | 0.046676 | 60 | 60 | [
"Cr",
"O"
] |
mp-542812 | mp-542812 | GaTe | # generated using pymatgen
data_GaTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34643361
_cell_length_b 9.34643361
_cell_length_c 10.82410418
_cell_angle_alpha 73.94892907
_cell_angle_beta 73.94892907
_cell_angle_gamma 25.65531973
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.22633600
_cell_length_b 4.15017600
_cell_length_c 10.82410418
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.47347113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.879696603852743e-15,
2.4297796268546192,
3.7843065716222815
],
[
2.0750879999610308,
6.309303178446204,
4.455564116479046
],
[
-2.2409137770297707e-15,
4.167231635707697,
2.040311213586037
],
[
2.075087999961031,
4.571851169593126,
6.199559474515288
... | [
[
4.150175999922065,
0,
2.5412498771013614e-16
],
[
-2.0750879999610343,
8.739082805300823,
-2.5842334918986767
],
[
0,
0,
10.82410418
]
] | [
31,
31,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.57167 | 1.0354 | 0.003422 | 12 | 12 | [
"Ga",
"Te"
] |
mp-16124 | mp-16124 | BaPr2MnS5 | # generated using pymatgen
data_BaPr2MnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90016398
_cell_length_b 8.90016398
_cell_length_c 8.90016398
_cell_angle_alpha 126.80394977
_cell_angle_beta 126.80394977
_cell_angle_gamma 78.57075924
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaPr2MnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96971000
_cell_length_b 7.96971000
_cell_length_c 13.77748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.004679792899639,
5.173992823362213,
-0.902314687325986
],
[
1.3348932642998796,
1.7246642744540712,
2.6659497642246714
],
[
5.368430112276195,
2.3324152688003923,
-4.196971237902707
],
[
3.2194754091798847,
5.78173691905144,
3.547761970624909
],
[
... | [
[
7.126272960712417,
0,
-3.568264450701724
],
[
-1.7866999035128985,
6.8986570978162876,
-3.5682644523995926
],
[
0,
0,
8.90016398
]
] | [
56,
56,
59,
59,
59,
59,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.042117 | 0 | 0 | 140 | 140 | [
"Ba",
"Mn",
"Pr",
"S"
] |
mp-982004 | mp-982004 | SmInPd | # generated using pymatgen
data_SmInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85196821
_cell_length_b 7.85196821
_cell_length_c 3.87619000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000177
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85196821
_cell_length_b 7.85196821
_cell_length_c 3.87619000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.938095000000001,
2.776808759211968,
1.6031913989952578
],
[
1.938095,
1.5589396102343886e-16,
4.64558558357366
],
[
1.9380950000000015,
4.0231950590730685,
-2.3227926675009676
],
[
3.8761900000000016,
5.050662036008301,
2.91600129411083
],
[
2.... | [
[
3.87619,
0,
2.3734818381934894e-16
],
[
2.603428177126983e-15,
6.800003818285036,
-3.92598389493205
],
[
0,
0,
7.85196821
]
] | [
62,
62,
62,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.795117 | 0 | 0 | 189 | 189 | [
"Sm",
"In",
"Pd"
] |
mp-1104527 | mp-1104527 | TaPO5 | # generated using pymatgen
data_TaPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49256800
_cell_length_b 6.49256800
_cell_length_c 4.08810500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49256800
_cell_length_b 6.49256800
_cell_length_c 4.08810500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.1259531358299997,
6.492568,
3.2462840000000006
],
[
0.9621518641699998,
3.246284,
2.576923755236358e-16
],
[
2.0440525,
3.246284,
3.2462840000000006
],
[
2.0440525,
0,
1.2516211757070724e-16
],
[
0.8493896639549995,
6.492568,
3.24628400... | [
[
4.088105,
0,
2.503242351414145e-16
],
[
-3.9755513097232667e-16,
6.492568,
3.9755513097232667e-16
],
[
0,
0,
6.492568
]
] | [
73,
73,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.059037 | 3.9485 | 0.05034 | 85 | 85 | [
"O",
"P",
"Ta"
] |
mp-20816 | mp-20816 | Gd2AlGe2 | # generated using pymatgen
data_Gd2AlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89754404
_cell_length_b 5.89754404
_cell_length_c 7.78628212
_cell_angle_alpha 76.71753545
_cell_angle_beta 76.71753545
_cell_angle_gamma 57.77569551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2AlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32739000
_cell_length_b 5.69816800
_cell_length_c 7.78628212
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.21272768
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5887774341205643,
1.4452516137956095,
4.64567130354408
],
[
-0.7396934336279068,
3.537498363951784,
1.7856389639310877
],
[
2.109390566864751,
1.4452516137956095,
0.7525302435440797
],
[
0.7396934336279063,
3.537498363951785,
5.678780023931087
],
[... | [
[
5.698168000985317,
0,
3.48912160170527e-16
],
[
-2.8490840004926596,
4.982749977747395,
-1.3549718525248338
],
[
0,
0,
7.78628212
]
] | [
64,
64,
64,
64,
13,
13,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.73769 | 0 | 0.022623 | 15 | 15 | [
"Al",
"Gd",
"Ge"
] |
mp-7305 | mp-7305 | SmZrF7 | # generated using pymatgen
data_SmZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91887900
_cell_length_b 6.22291800
_cell_length_c 8.45211607
_cell_angle_alpha 77.11334437
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22291800
_cell_length_b 5.91887900
_cell_length_c 8.45211607
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.88665563
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.517394992621999,
0.9319536654172154,
1.3770228275302965
],
[
1.5579554926219994,
5.134228715854895,
5.687238872635531
],
[
4.476282459087999,
1.910113442032581,
5.692003511461136
],
[
1.516842959088,
4.156068939239529,
1.3722581887046912
],
[
3... | [
[
5.918879,
0,
3.6242681109452433e-16
],
[
-3.7144654181344793e-16,
6.06618238127211,
-1.3878543698341743
],
[
0,
0,
8.45211607
]
] | [
62,
62,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.226568 | 5.8986 | 0.002349 | 4 | 4 | [
"F",
"Sm",
"Zr"
] |
mp-1218582 | mp-1218582 | Sr2YCu3(PbO4)2 | # generated using pymatgen
data_Sr2YCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83424800
_cell_length_b 3.86303600
_cell_length_c 15.97075804
_cell_angle_alpha 88.66870089
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr2YCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86303600
_cell_length_b 3.83424800
_cell_length_c 15.97075804
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.33129911
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
-2.249150654843598e-18,
0.03673141768564718,
3.5333952720392
],
[
3.8342479999999997,
3.825261820212305,
12.347611067550769
],
[
0,
0,
0
],
[
1.9171239999999998,
1.937137188197234,
1.6224244085155728
],
[
1.9171239999999998,
1.924856049700718... | [
[
3.834248,
0,
2.3477997701685706e-16
],
[
-2.364788828560225e-16,
3.8619932378979525,
-0.08975170041003055
],
[
0,
0,
15.97075804
]
] | [
38,
38,
39,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.061707 | 0 | 0.026396 | 10 | 10 | [
"Cu",
"O",
"Pb",
"Sr",
"Y"
] |
mp-1188440 | mp-1188440 | LiMnVF6 | # generated using pymatgen
data_LiMnVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82596100
_cell_length_b 4.82596100
_cell_length_c 9.55441400
_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_LiMnVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82596100
_cell_length_b 4.82596100
_cell_length_c 9.55441400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4129805,
2.4129805,
7.9659066827739995
],
[
0,
0,
3.1886996827739997
],
[
2.4129805,
2.4129805,
4.7838950898000006
],
[
0,
0,
0.0066880898
],
[
2.4129805,
2.4129805,
1.585822526892
],
[
0,
0,
6.363029526891999
],
[
... | [
[
4.825961,
0,
2.95504884572998e-16
],
[
-2.95504884572998e-16,
4.825961,
2.95504884572998e-16
],
[
0,
0,
9.554414
]
] | [
3,
3,
25,
25,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.141629 | 2.3789 | 0.000639 | 102 | 102 | [
"F",
"Li",
"Mn",
"V"
] |
mvc-1260 | mvc-1260 | CaFeO2 | # generated using pymatgen
data_CaFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25646300
_cell_length_b 7.91428160
_cell_length_c 8.01997475
_cell_angle_alpha 107.96776478
_cell_angle_beta 90.09861054
_cell_angle_gamma 90.70115997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25646300
_cell_length_b 7.91428160
_cell_length_c 8.01997475
_cell_angle_alpha 107.96776478
_cell_angle_beta 90.09861054
_cell_angle_gamma 90.70115997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.41638525136234,
1.5256991604065495,
4.066030320738056
],
[
0.7390219155094826,
6.001926458335061,
1.5069274084405626
],
[
0.8441679171416426,
0.4878729439762624,
1.336391658518869
],
[
2.3112392497301797,
7.039752674765348,
4.23656607065975
],
[
... | [
[
3.256458176997861,
0,
-0.005604626014621595
],
[
-0.1010510101260387,
7.5276256187416095,
-2.441412394806759
],
[
0,
0,
8.01997475
]
] | [
20,
20,
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.361851 | 2.3604 | 0.03192 | 2 | 2 | [
"Ca",
"Fe",
"O"
] |
mp-1220766 | mp-1220766 | Nb2FeCo3 | # generated using pymatgen
data_Nb2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80198029
_cell_length_b 4.80198029
_cell_length_c 7.68057900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000396
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80198029
_cell_length_b 4.80198029
_cell_length_c 7.68057900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4009900012878234,
1.3862123341948087,
4.329857286039001
],
[
2.663802510950942e-16,
2.772424668389618,
3.3507217139609993
],
[
2.663802510950942e-16,
2.772424668389618,
0.48956778603900014
],
[
2.4009900012878234,
1.3862123341948087,
7.1910112139610005... | [
[
4.801980002575647,
0,
1.3602902245160037e-15
],
[
-2.400990001287824,
4.158637002584427,
2.9403648958585895e-16
],
[
0,
0,
7.680579
]
] | [
41,
41,
41,
41,
26,
26,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.154343 | 0 | 0.001779 | 194 | 194 | [
"Co",
"Fe",
"Nb"
] |
mp-770618 | mp-770618 | MgMnO3 | # generated using pymatgen
data_MgMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46434102
_cell_length_b 5.46433445
_cell_length_c 5.46433647
_cell_angle_alpha 54.72205635
_cell_angle_beta 54.72199793
_cell_angle_gamma 54.72198988
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02276947
_cell_length_b 5.02276947
_cell_length_c 13.89410676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8554520193004108,
0.5827240479482966,
3.8112510828776966
],
[
5.23855279135391,
3.5684417350081676,
6.269969340332654
],
[
2.0853274213130857,
1.4205040239330042,
6.8989784786755255
],
[
4.008670100754169,
2.7306659101892428,
3.182250564753276
],
[... | [
[
4.460863958604131,
0,
2.308446148033238
],
[
1.6331408520501887,
4.151165782956464,
2.3084378051771144
],
[
0,
0,
5.46433647
]
] | [
12,
12,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.37178 | 1.9195 | 0 | 148 | 148 | [
"Mg",
"Mn",
"O"
] |
mp-30047 | mp-30047 | Sn2Mo | # generated using pymatgen
data_Sn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54385452
_cell_length_b 5.54385452
_cell_length_c 14.34192900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000621
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54385452
_cell_length_b 5.54385452
_cell_length_c 14.34192900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.385963499907745,
2.400559499711386,
8.651166308232002
],
[
2.7719269998154905,
1.175585911240568e-16,
3.870528088875002
],
[
4.157890499723235,
2.400559499711386,
13.431818869518002
],
[
1.385963499907745,
2.400559499711386,
5.690762691768003
],
[
... | [
[
5.543853999630981,
0,
1.5704460238895326e-15
],
[
-2.771926999815491,
4.801118999422772,
3.394631846428293e-16
],
[
0,
0,
14.341929
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | 0.013734 | 0 | 0.013734 | 180 | 180 | [
"Sn",
"Mo"
] |
mp-1207108 | mp-1207108 | BaAlGeH | # generated using pymatgen
data_BaAlGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38231601
_cell_length_b 4.38231601
_cell_length_c 5.25005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAlGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38231601
_cell_length_b 4.38231601
_cell_length_c 5.25005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1911579977137445,
1.265065665425994,
0.5198445969180004
],
[
0,
0,
3.3671273829540005
],
[
-5.322526121852759e-16,
2.530131330851988,
2.901909597906
],
[
0,
0,
5.1077460362760005
]
] | [
[
4.38231599542749,
0,
1.2414090866939685e-15
],
[
-2.191157997713745,
3.7951969962779817,
2.68339463724935e-16
],
[
0,
0,
5.250054
]
] | [
56,
13,
32,
1
] | [
1,
1,
1
] | -0.556534 | 0.8928 | 0 | 156 | 156 | [
"Al",
"Ba",
"Ge",
"H"
] |
mp-1218059 | mp-1218059 | SrPrMn2O6 | # generated using pymatgen
data_SrPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53448300
_cell_length_b 5.56530100
_cell_length_c 7.77145600
_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_SrPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53448300
_cell_length_b 5.56530100
_cell_length_c 7.77145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3063925742179998,
2.775615959536,
3.8857280000000003
],
[
4.228090425782,
5.558266459535999,
5.992415317459175e-16
],
[
3.9926867258599996,
0.051334336423999996,
3.8857280000000003
],
[
1.5417962741399998,
2.833984836424,
2.6793931654108267e-16
],
... | [
[
5.534483,
0,
3.3888934454427204e-16
],
[
-3.407764027970782e-16,
5.565301,
3.407764027970782e-16
],
[
0,
0,
7.771456
]
] | [
38,
38,
59,
59,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.729054 | 0 | 0.000721 | 31 | 31 | [
"Mn",
"O",
"Pr",
"Sr"
] |
mp-5858 | mp-5858 | CdPtF6 | # generated using pymatgen
data_CdPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79143953
_cell_length_b 5.79143953
_cell_length_c 5.79143928
_cell_angle_alpha 54.25815821
_cell_angle_beta 54.25815821
_cell_angle_gamma 54.25815708
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28175400
_cell_length_b 5.28175400
_cell_length_c 14.77078745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.2169937875788093,
2.184709561808251,
5.3041815930398
],
[
1.286479433341254,
1.859441263407991,
5.558956710173917
],
[
3.254215362454774,
3.1606455395827386,
7.019920097040049
],
[
2.831351580753603,
3.8592457467430394,
4.3... | [
[
4.700663382430171,
0,
2.4084619530398013
],
[
1.7333241927274476,
4.369419123616502,
2.4084619530398013
],
[
0,
0,
5.79143928
]
] | [
48,
78,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.009489 | 2.2733 | 0 | 148 | 148 | [
"Cd",
"F",
"Pt"
] |
mp-19902 | mp-19902 | UCuAs2 | # generated using pymatgen
data_UCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95294600
_cell_length_b 3.95294600
_cell_length_c 9.53997600
_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_UCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95294600
_cell_length_b 3.95294600
_cell_length_c 9.53997600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.976473,
0,
2.2366282932479997
],
[
-1.2102406665255833e-16,
1.976473,
7.303347706752
],
[
1.9764729999999997,
1.976473,
4.769988
],
[
0,
0,
4.769988
],
[
1.976473,
0,
6.345410096664
],
[
-1.2102406665255833e-16,
1.976473,
... | [
[
3.952946,
0,
2.4204813330511667e-16
],
[
-2.4204813330511667e-16,
3.952946,
2.4204813330511667e-16
],
[
0,
0,
9.539976
]
] | [
92,
92,
29,
29,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.484864 | 0 | 0.009445 | 129 | 129 | [
"As",
"Cu",
"U"
] |
mp-9144 | mp-9144 | LiAsF6 | # generated using pymatgen
data_LiAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34419059
_cell_length_b 5.34419059
_cell_length_c 5.34419087
_cell_angle_alpha 57.51741741
_cell_angle_beta 57.51741741
_cell_angle_gamma 57.51742274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14241585
_cell_length_b 5.14241585
_cell_length_c 13.33079314
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.041626949031752,
2.1119935137473593,
5.146225089201944
],
[
0,
0,
0
],
[
4.290429884539804,
0.9574342435741182,
3.9496795712280366
],
[
2.0781739185592416,
2.832740868222838,
3.4501948542487852
],
[
4.397618027994419,
3.685492041294554,
... | [
[
4.508117309899591,
0,
2.4741296542019424
],
[
1.5751365881639128,
4.223987027494719,
2.4741296542019424
],
[
0,
0,
5.34419087
]
] | [
3,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.696123 | 5.1212 | 0 | 148 | 148 | [
"As",
"F",
"Li"
] |
mp-8736 | mp-8736 | Sr(Mo3S4)2 | # generated using pymatgen
data_Sr(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57126500
_cell_length_b 6.64736190
_cell_length_c 6.70561295
_cell_angle_alpha 89.52631994
_cell_angle_beta 89.66943900
_cell_angle_gamma 88.37452185
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57126500
_cell_length_b 6.64736190
_cell_length_c 6.70561295
_cell_angle_alpha 89.52631994
_cell_angle_beta 89.66943900
_cell_angle_gamma 88.37452185
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7978132496551518,
1.5196431352434865,
3.795246260486908
],
[
5.104554825088389,
2.919047965856763,
3.936571263910661
],
[
1.6548468888640633,
3.725420680817103,
2.861908540158148
],
[
2.973864571143223,
3.8746554466213983,
... | [
[
6.571155635658197,
0,
0.0379119002757773
],
[
0.18824607829425505,
6.644468646673866,
0.05495495379303259
],
[
0,
0,
6.70561295
]
] | [
38,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.160636 | 0 | 0 | 2 | 2 | [
"Mo",
"S",
"Sr"
] |
mp-31098 | mp-31098 | YB2Ir3 | # generated using pymatgen
data_YB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48165073
_cell_length_b 5.48165073
_cell_length_c 3.14851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000884
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48165073
_cell_length_b 5.48165073
_cell_length_c 3.14851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5742595,
0,
9.639559288511564e-17
],
[
1.5742595000000006,
1.582416121326481,
2.7408256091464156
],
[
1.574259500000001,
3.1648322426529623,
4.882928296982068e-7
],
[
9.087583246181932e-16,
2.3736241819897215,
1.3704130487196224
],
[
9.08758324... | [
[
3.148519,
0,
1.9279118577023127e-16
],
[
1.8175166492363868e-15,
4.747248363979444,
-2.7408246325607557
],
[
0,
0,
5.48165073
]
] | [
39,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.687973 | 0 | 0 | 191 | 191 | [
"B",
"Ir",
"Y"
] |
mp-2757 | mp-2757 | CdAu | # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40226600
_cell_length_b 3.40226600
_cell_length_c 3.40226600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40226600
_cell_length_b 3.40226600
_cell_length_c 3.40226600
_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
],
[
1.701133,
1.701133,
1.7011330000000002
]
] | [
[
3.402266,
0,
2.0832870833739344e-16
],
[
-2.0832870833739344e-16,
3.402266,
2.0832870833739344e-16
],
[
0,
0,
3.402266
]
] | [
48,
79
] | [
1,
1,
1
] | -0.171213 | 0 | 0.00393 | 221 | 221 | [
"Cd",
"Au"
] |
mp-1065359 | mp-1065359 | GaFeNi2 | # generated using pymatgen
data_GaFeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63931700
_cell_length_b 3.63931700
_cell_length_c 3.58801400
_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_GaFeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63931700
_cell_length_b 3.63931700
_cell_length_c 3.58801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.114219478783137e-16,
1.8196585,
1.8196585000000003
],
[
0,
0,
0
],
[
1.794007,
3.562148505373121e-34,
1.8196585
],
[
1.7940069999999997,
1.8196585,
2.21273194388211e-16
]
] | [
[
3.588014,
0,
2.1970249301979455e-16
],
[
-2.2284389575662743e-16,
3.639317,
2.2284389575662743e-16
],
[
0,
0,
3.639317
]
] | [
31,
26,
28,
28
] | [
1,
1,
1
] | -0.197026 | 0 | 0.064618 | 123 | 123 | [
"Fe",
"Ga",
"Ni"
] |
mp-753030 | mp-753030 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22677000
_cell_length_b 5.85777300
_cell_length_c 10.11571900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22677000
_cell_length_b 5.85777300
_cell_length_c 10.11571900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.1697563527700001,
0.6778087716029999,
1.0543917385270003
],
[
1.4436286472299997,
5.179964228397,
6.1122512385270005
],
[
3.7831413527700004,
2.251077728397,
9.061327261473
],
[
4.05701364723,
3.606695271603,
4.003467761473001
],
[
0.6207364319... | [
[
5.22677,
0,
3.2004735751897055e-16
],
[
-3.5868514772908945e-16,
5.857773,
3.5868514772908945e-16
],
[
0,
0,
10.115719
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.693678 | 3.3637 | 0.020399 | 19 | 19 | [
"F",
"O",
"V"
] |
mp-980665 | mp-980665 | Zn2CuIr | # generated using pymatgen
data_Zn2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25681959
_cell_length_b 4.25681959
_cell_length_c 4.25681959
_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_Zn2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02005200
_cell_length_b 6.02005200
_cell_length_c 6.02005200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2288379680890864,
0.8689196602152917,
2.128409795
],
[
3.686513904267259,
2.606758980645874,
6.385229385
],
[
2.4576759361781724,
1.7378393204305822,
4.25681959
],
[
0,
0,
0
]
] | [
[
3.686513904267259,
0,
2.1284097949999996
],
[
1.2288379680890857,
3.4756786408611653,
2.1284097949999996
],
[
0,
0,
4.25681959
]
] | [
30,
30,
29,
77
] | [
1,
1,
1
] | -0.163765 | 0 | 0 | 225 | 225 | [
"Zn",
"Cu",
"Ir"
] |
mp-3296 | mp-3296 | Yb(GePd)2 | # generated using pymatgen
data_Yb(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90470427
_cell_length_b 5.90470427
_cell_length_c 5.90470427
_cell_angle_alpha 136.85669723
_cell_angle_beta 136.85669723
_cell_angle_gamma 62.65861207
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34190000
_cell_length_b 4.34190000
_cell_length_c 10.08751401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1241793195180207,
2.4867674414567165,
-0.5318745104952127
],
[
1.2824764408655014,
1.501389561735898,
3.243854002358623
],
[
0.5360983889544928,
2.991117752394462,
1.3559897460932004
],
[
2.8705573714290287,
0.9970392507981537,... | [
[
4.037786862666296,
0,
-1.5963623893912873
],
[
-0.6311311022827748,
3.9881570031926157,
-1.5963623887453033
],
[
0,
0,
5.90470427
]
] | [
70,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.758878 | 0 | 0 | 139 | 139 | [
"Ge",
"Pd",
"Yb"
] |
mp-26841 | mp-26841 | LiNi(PO3)3 | # generated using pymatgen
data_LiNi(PO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25119486
_cell_length_b 6.25119486
_cell_length_c 6.25119518
_cell_angle_alpha 107.08381719
_cell_angle_beta 107.08381719
_cell_angle_gamma 107.08380814
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_LiNi(PO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05556842
_cell_length_b 10.05556842
_cell_length_c 6.95367307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2140234456214767,
3.4473992680727834,
1.6357861249091628
],
[
0.015693606579406248,
0.024436113331258388,
0.011594901554969722
],
[
2.832778345554749,
0.483636164317385,
4.9036596478076
],
[
4.47032898526798,
2.7772455164537684,
-2.146504894199387
],... | [
[
5.975367303017094,
0,
-1.8364157404369583
],
[
-2.4855726444877155,
5.4338699869374985,
-1.8364157404369583
],
[
0,
0,
6.25119518
]
] | [
3,
28,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.469433 | 4.9044 | 0.029109 | 146 | 146 | [
"Li",
"Ni",
"O",
"P"
] |
mp-972217 | mp-972217 | Ti2CuTc | # generated using pymatgen
data_Ti2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36909259
_cell_length_b 4.36909259
_cell_length_c 4.36909259
_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_Ti2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17883000
_cell_length_b 6.17883000
_cell_length_c 6.17883000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2612483914754495,
0.8918372903729161,
2.1845462950000005
],
[
3.7837451744263486,
2.675511871118747,
6.553638885
],
[
2.5224967829508995,
1.783674580745831,
4.369092589999999
],
[
0,
0,
0
]
] | [
[
3.783745174426349,
0,
2.1845462949999996
],
[
1.2612483914754486,
3.567349161491663,
2.184546295
],
[
0,
0,
4.369092589999999
]
] | [
22,
22,
29,
43
] | [
1,
1,
1
] | -0.309382 | 0 | 0.006809 | 225 | 225 | [
"Ti",
"Cu",
"Tc"
] |
mp-696853 | mp-696853 | CaZnSiH2O5 | # generated using pymatgen
data_CaZnSiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45458657
_cell_length_b 8.45458657
_cell_length_c 5.47397212
_cell_angle_alpha 85.97637128
_cell_angle_beta 85.97637128
_cell_angle_gamma 144.42206990
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaZnSiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16595400
_cell_length_b 16.10071600
_cell_length_c 5.47397212
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.27782497
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.5491225424888619,
0.7694125850651538,
1.3899869372275824
],
[
1.8538799338216465,
3.4332330832861415,
7.835608838503955
],
[
4.253103801383312,
2.6806771543337304,
5.5860614395907
],
[
1.191662569385122,
0.016856656112742337,
4.615491700899635
],
[... | [
[
4.918960701898231,
0,
1.5782605391311006
],
[
1.1971139204867225,
5.327640996441977,
0.3840969212906327
],
[
0,
0,
8.454586570000002
]
] | [
20,
20,
30,
30,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.464348 | 3.7976 | 0.003352 | 9 | 9 | [
"Ca",
"H",
"O",
"Si",
"Zn"
] |
mp-1111955 | mp-1111955 | K2MnHgF6 | # generated using pymatgen
data_K2MnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24859100
_cell_length_b 6.24859165
_cell_length_c 6.24859196
_cell_angle_alpha 60.00000040
_cell_angle_beta 59.99999978
_cell_angle_gamma 59.99999812
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2MnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83684286
_cell_length_b 8.83684286
_cell_length_c 8.83684286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.411438660230385,
3.82646550154195,
9.372887496326351
],
[
1.8038128867434617,
1.275488500513984,
3.1242958321087846
],
[
0,
0,
0
],
[
3.6076257734869244,
2.550977001027966,
6.248591664217567
],
[
2.6468175088749026,
3.909765104533517,
7... | [
[
5.411438876574519,
0,
3.1242962237194503
],
[
1.8038126703993271,
5.101954002055933,
3.1242959572768183
],
[
0,
0,
6.248591147438866
]
] | [
19,
19,
25,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.609246 | 0.3587 | 0.037629 | 225 | 225 | [
"F",
"Hg",
"K",
"Mn"
] |
mp-1225100 | mp-1225100 | Fe7SiO10 | # generated using pymatgen
data_Fe7SiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98846859
_cell_length_b 10.98846859
_cell_length_c 6.08488448
_cell_angle_alpha 82.09203534
_cell_angle_beta 82.09203534
_cell_angle_gamma 15.94359619
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Fe7SiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.76456199
_cell_length_b 3.04788600
_cell_length_c 6.08488448
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.98563042
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6641146870519505,
4.218513008400325,
8.035631814499952
],
[
0.23886715910731296,
1.7753022899895792,
1.7057196675056532
],
[
2.0960792540879907,
0.5739770265605637,
3.9793638307901165
],
[
0.814150404189295,
5.508707935329477,
5.8137433455616625
],
... | [
[
3.0184326062365465,
0,
-0.42269807597573184
],
[
-0.11723667296754423,
6.025879000551839,
-0.8371720063193334
],
[
0,
0,
10.98846859
]
] | [
26,
26,
26,
26,
26,
26,
26,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.784835 | 0.7865 | 0.078174 | 8 | 8 | [
"Fe",
"O",
"Si"
] |
mp-28371 | mp-28371 | K2Zn3O4 | # generated using pymatgen
data_K2Zn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18331364
_cell_length_b 8.18331364
_cell_length_c 5.83568453
_cell_angle_alpha 77.83449435
_cell_angle_beta 77.83449435
_cell_angle_gamma 46.59400963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2Zn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.03220800
_cell_length_b 6.47296000
_cell_length_c 5.83568453
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.26431167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.3497094182561902,
4.4784378328268115,
4.279692213083134
],
[
2.9174403121753567,
0.02894057992591436,
5.589086364898283
],
[
5.502454615354578,
1.4410917081661019,
0.11379134551277127
],
[
2.2353048849230297,
5.8905889610669995,
-1.1956028063023763
... | [
[
5.704632230585293,
0,
-1.229790651878923
],
[
-0.5518870334869057,
5.919529540992914,
-2.5600394295251725
],
[
0,
0,
8.18331364
]
] | [
19,
19,
19,
19,
30,
30,
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.712902 | 1.4102 | 0 | 15 | 15 | [
"K",
"O",
"Zn"
] |
mp-1112754 | mp-1112754 | Cs2KPrBr6 | # generated using pymatgen
data_Cs2KPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60024421
_cell_length_b 8.60024421
_cell_length_c 8.60024421
_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_Cs2KPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16258200
_cell_length_b 12.16258200
_cell_length_c 12.16258200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4826766548700108,
1.7555174981521198,
4.3001221050000025
],
[
7.448029964610029,
5.266552494456356,
12.900366315
],
[
4.965353309740019,
3.511034996304238,
8.60024421
],
[
0,
0,
0
],
[
3.6691180361125273,
5.344188500294633,
6.3550988575... | [
[
7.448029964610032,
0,
4.300122105
],
[
2.4826766548700085,
7.022069992608473,
4.300122105000001
],
[
0,
0,
8.60024421
]
] | [
55,
55,
19,
59,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.174994 | 4.234 | 0 | 225 | 225 | [
"Br",
"Cs",
"K",
"Pr"
] |
mp-30866 | mp-30866 | Rh3W | # generated using pymatgen
data_Rh3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52418205
_cell_length_b 5.52418205
_cell_length_c 4.39268700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rh3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52418205
_cell_length_b 5.52418205
_cell_length_c 4.39268700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
3.2945152500000003,
0.7998841521208342,
4.1387365341755125
],
[
1.0981717500000014,
3.984197811794992,
1.3766510639247782
],
[
1.0981717500000006,
1.5997730883236323,
0.0000027774477440377157
],
[
3.2945152500000012,
3.184308875592194,
2.7620882934761464... | [
[
4.392687,
0,
2.6897450371030944e-16
],
[
1.83161864601491e-15,
4.784081963915827,
-2.7620909790761115
],
[
0,
0,
5.524182050000001
]
] | [
45,
45,
45,
45,
45,
45,
74,
74
] | [
1,
1,
1
] | -0.262085 | 0 | 0 | 194 | 194 | [
"Rh",
"W"
] |
mp-16652 | mp-16652 | Tb2MgPd2 | # generated using pymatgen
data_Tb2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66844000
_cell_length_b 7.66844000
_cell_length_c 3.85846100
_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_Tb2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66844000
_cell_length_b 7.66844000
_cell_length_c 3.85846100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9292304999999998,
2.5407305461199994,
6.374950546120001
],
[
1.9292304999999996,
6.374950546120001,
5.12770945388
],
[
1.9292305,
1.2934894538799997,
2.54073054612
],
[
1.9292304999999998,
5.127709453879999,
1.2934894538800001
],
[
-2.347782625... | [
[
3.858461,
0,
2.362625956642448e-16
],
[
-4.695565250226765e-16,
7.66844,
4.695565250226765e-16
],
[
0,
0,
7.66844
]
] | [
65,
65,
65,
65,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.773462 | 0 | 0.006941 | 127 | 127 | [
"Mg",
"Pd",
"Tb"
] |
mp-569411 | mp-569411 | La3ScBi5 | # generated using pymatgen
data_La3ScBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86630631
_cell_length_b 9.86630631
_cell_length_c 6.61683000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000211
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3ScBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86630631
_cell_length_b 9.86630631
_cell_length_c 6.61683000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.962622500000004,
8.544471724308195,
1.1696213287941093
],
[
4.962622500000002,
5.285157351655661,
-3.051386889932214
],
[
1.654207500000002,
5.285157351655661,
3.051387279199356
],
[
1.6542075000000014,
3.2593143726525344,
-1.8817659504052449
],
[
... | [
[
6.61683,
0,
4.0516398400010907e-16
],
[
3.2713096992552735e-15,
8.544471724308195,
-4.933152840337461
],
[
0,
0,
9.86630631
]
] | [
57,
57,
57,
57,
57,
57,
21,
21,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.888863 | 0 | 0 | 193 | 193 | [
"Bi",
"La",
"Sc"
] |
mp-1187599 | mp-1187599 | Tm2ZnPd | # generated using pymatgen
data_Tm2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92717379
_cell_length_b 4.92717379
_cell_length_c 4.92717379
_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_Tm2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96807600
_cell_length_b 6.96807600
_cell_length_c 6.96807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.267057671000853,
3.0172654148787794,
7.390760685
],
[
1.4223525570002842,
1.0057551382929264,
2.4635868950000006
],
[
0,
0,
0
],
[
2.8447051140005692,
2.0115102765858524,
4.927173790000001
]
] | [
[
4.2670576710008525,
0,
2.4635868950000006
],
[
1.4223525570002844,
4.023020553171706,
2.463586895
],
[
0,
0,
4.927173789999999
]
] | [
69,
69,
30,
46
] | [
1,
1,
1
] | -0.646371 | 0 | 0.007167 | 225 | 225 | [
"Pd",
"Tm",
"Zn"
] |
mp-1227560 | mp-1227560 | Ce4Ga2S5O4 | # generated using pymatgen
data_Ce4Ga2S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89321500
_cell_length_b 7.86217298
_cell_length_c 9.67314132
_cell_angle_alpha 101.52669260
_cell_angle_beta 101.59531901
_cell_angle_gamma 90.20632484
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce4Ga2S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89321500
_cell_length_b 7.86217298
_cell_length_c 9.67314132
_cell_angle_alpha 101.52669260
_cell_angle_beta 101.59531901
_cell_angle_gamma 90.20632484
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.9457417876440073,
3.1972731133299215,
4.94374784970021
],
[
2.7596761635816334,
7.077022298902593,
4.048276646718762
],
[
0.43261621623793267,
4.564680152351588,
2.4261899046127806
],
[
0.6200307987261084,
0.8168873197935127,
3.200511900206258
],
[... | [
[
3.8137609996075508,
0,
-0.7825280021171223
],
[
-0.3512592049010959,
7.695594157263427,
-1.5710542654877746
],
[
0,
0,
9.67314132
]
] | [
58,
58,
58,
58,
31,
31,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.605781 | 0.0306 | 0.042321 | 1 | 1 | [
"Ce",
"Ga",
"O",
"S"
] |
mp-2970 | mp-2970 | Na4GeO4 | # generated using pymatgen
data_Na4GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74998000
_cell_length_b 5.76672424
_cell_length_c 8.70238215
_cell_angle_alpha 81.57190109
_cell_angle_beta 71.40412494
_cell_angle_gamma 68.17583438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na4GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74998000
_cell_length_b 5.76672424
_cell_length_c 8.70238215
_cell_angle_alpha 81.57190109
_cell_angle_beta 71.40412494
_cell_angle_gamma 68.17583438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.806151387708666,
1.2579289186771778,
2.5663153370143044
],
[
3.9012869255842633,
3.9698793267757453,
2.3360865812646674
],
[
6.384091128419809,
4.131486615418711,
5.0763360482771125
],
[
2.883308209686179,
3.9776860027393943,
5.560479408728883
],
[... | [
[
5.449781425359115,
0,
1.8336173036407486
],
[
1.9775464448498845,
5.350703196469433,
0.8452182096695323
],
[
0,
0,
8.70238215
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.017568 | 2.8182 | 0 | 2 | 2 | [
"Ge",
"Na",
"O"
] |
mp-1020031 | mp-1020031 | LiCaAlN2 | # generated using pymatgen
data_LiCaAlN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89955200
_cell_length_b 5.79045100
_cell_length_c 5.82857286
_cell_angle_alpha 89.73602006
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCaAlN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79045100
_cell_length_b 6.89955200
_cell_length_c 5.82857286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26397994
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.683346223530163,
5.29479424538312,
4.128091655776001
],
[
2.1473857766616455,
3.4479722507417114,
0.6783156557760003
],
[
2.133958776597709,
0.5337167520334338,
2.7714603442240007
],
[
3.669919223466227,
2.3805387466748433,
6.221236344224001
],
[
... | [
[
5.790451,
0,
3.5456286413847955e-16
],
[
0.02685400012787276,
5.828510997416554,
3.568971548298067e-16
],
[
0,
0,
6.899552
]
] | [
3,
3,
3,
3,
20,
20,
20,
20,
13,
13,
13,
13,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.182386 | 2.7906 | 0 | 14 | 14 | [
"Al",
"Ca",
"Li",
"N"
] |
mp-1219392 | mp-1219392 | Sc3Nb3(B2Ru5)2 | # generated using pymatgen
data_Sc3Nb3(B2Ru5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50446855
_cell_length_b 9.50446855
_cell_length_c 3.06619700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02550770
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sc3Nb3(B2Ru5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.43835599
_cell_length_b 13.44433999
_cell_length_c 3.06619700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
3.066197,
1.6699634721496628,
1.670707094321662
],
[
-3.9262344744306463e-16,
6.4120274958694115,
3.0882902175737748
],
[
3.066197,
3.08543531962428,
6.413401746667852
],
[
3.066197,
0.0033075547276272626,
4.729662634695217
],
[
3.066196999999999... | [
[
3.066197,
0,
1.8775041708026084e-16
],
[
-5.819807916942465e-16,
9.504467608120876,
0.004231326050274875
],
[
0,
0,
9.50446855
]
] | [
21,
21,
21,
41,
41,
41,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.538007 | 0 | 0.002522 | 38 | 38 | [
"B",
"Nb",
"Ru",
"Sc"
] |
mp-1078955 | mp-1078955 | NaTl | # generated using pymatgen
data_NaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39502782
_cell_length_b 6.39502782
_cell_length_c 6.07374400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.16620227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29236199
_cell_length_b 9.73767199
_cell_length_c 6.07374400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
4.555308,
0.8184710686799632,
3.1251499218146708
],
[
1.5184359999999997,
3.097741366101661,
5.0661204537589795
],
[
1.5184359999999995,
5.4948948316136415,
2.2511572163574374
],
[
4.555308,
3.215624534191943,
0.31018668441312885
],
[
3.036872,
... | [
[
6.073744,
0,
3.719095574220221e-16
],
[
-3.865821670820305e-16,
6.313365900293604,
-1.0187206818278924
],
[
0,
0,
6.39502782
]
] | [
11,
11,
11,
11,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.085543 | 0 | 0.027135 | 63 | 63 | [
"Na",
"Tl"
] |
mp-1188128 | mp-1188128 | Cs3(Cu4Se3)2 | # generated using pymatgen
data_Cs3(Cu4Se3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03693002
_cell_length_b 9.84070957
_cell_length_c 10.52752697
_cell_angle_alpha 106.63601931
_cell_angle_beta 89.99288850
_cell_angle_gamma 101.83042173
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Cs3(Cu4Se3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.26335975
_cell_length_b 4.03693002
_cell_length_c 10.52752697
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.00636418
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.038205651677217,
9.209964909049505,
13.343850291342328
],
[
4.037862892290328,
5.746491409538605,
4.961570651039932
],
[
2.0188324116973,
3.466531388276144,
8.382722235980957
],
[
2.019513174071791,
3.753263723067517,
1.9040644047396778
],
[
4.... | [
[
4.036929988904439,
0,
-0.0005010600782018978
],
[
2.019779085591269,
9.21050832904092,
2.816803217954309
],
[
0,
0,
10.52752697
]
] | [
55,
55,
55,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.614884 | 0 | 0.003769 | 12 | 12 | [
"Cs",
"Cu",
"Se"
] |
mp-29616 | mp-29616 | CsCrCl3 | # generated using pymatgen
data_CsCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42028538
_cell_length_b 7.42028538
_cell_length_c 6.31714205
_cell_angle_alpha 88.81917968
_cell_angle_beta 88.81917968
_cell_angle_gamma 59.51341099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.88370401
_cell_length_b 7.36564400
_cell_length_c 6.31714205
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.36020302
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.575032621252289,
2.128847271637006,
3.6909752675437892
],
[
4.66541612573812,
4.265124338284741,
-0.0565744282223838
],
[
3.157900264235868,
0,
-0.06509102172025827
],
[
0,
0,
0
],
[
4.846039887008002,
0.9848698410478567,
5.643453305330... | [
[
6.315800528471736,
0,
-0.13018204344051654
],
[
-0.07535178148132654,
6.393971609921747,
-3.6557024972380794
],
[
0,
0,
7.42028538
]
] | [
55,
55,
24,
24,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.759948 | 0.1619 | 0.067926 | 12 | 12 | [
"Cl",
"Cr",
"Cs"
] |
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