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-1228881 | mp-1228881 | CsMnCuF6 | # generated using pymatgen
data_CsMnCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47336467
_cell_length_b 7.47336467
_cell_length_c 7.47336467
_cell_angle_alpha 122.33708440
_cell_angle_beta 117.27383574
_cell_angle_gamma 90.39287759
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsMnCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20783200
_cell_length_b 7.77916800
_cell_length_c 10.53263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.33325626126145,
3.9203642459771664,
5.258176395533825
],
[
3.209818158202298,
2.337110500558265,
9.115677606427681
],
[
7.4287191518066855,
3.1287373732677155,
8.924860462980446
],
[
0,
0,
0
],
[
5.385892477388936,
6.257474746535431,
8.... | [
[
6.314363884149624,
0,
3.475866923999386
],
[
2.2287105353141246,
6.257474746535431,
3.424622407953229
],
[
0,
0,
7.473364670008892
]
] | [
55,
55,
25,
25,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.560562 | 0 | 0.008791 | 74 | 74 | [
"Cs",
"Cu",
"F",
"Mn"
] |
mp-1220069 | mp-1220069 | NdTh | # generated using pymatgen
data_NdTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31856291
_cell_length_b 6.31856291
_cell_length_c 6.31856294
_cell_angle_alpha 32.99672158
_cell_angle_beta 32.99672158
_cell_angle_gamma 32.99673116
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58879150
_cell_length_b 3.58879150
_cell_length_c 17.90753659
_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
],
[
2.5053087707174324,
1.5311033861553147,
4.178454763773151
]
] | [
[
3.4410327846580184,
0,
1.0191732937731497
],
[
1.5695847567768464,
3.0622067723106294,
1.0191732937731497
],
[
0,
0,
6.31856294
]
] | [
60,
90
] | [
1,
1,
1
] | 0.043586 | 0 | 0.043586 | 166 | 166 | [
"Nd",
"Th"
] |
mp-998916 | mp-998916 | KO2 | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20376100
_cell_length_b 6.20376100
_cell_length_c 6.20376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO2... | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20376100
_cell_length_b 6.20376100
_cell_length_c 6.20376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO2... | [
[
-1.8993540128312957e-16,
3.1018805,
3.1018805
],
[
3.1018805,
3.1018805,
3.7987080256625914e-16
],
[
3.1018805,
0,
3.1018805
],
[
0,
0,
0
],
[
2.7110001306730003,
0.390880369327,
5.812880630673
],
[
0.39088036932699965,
5.8128... | [
[
6.203761,
0,
3.7987080256625914e-16
],
[
-3.7987080256625914e-16,
6.203761,
3.7987080256625914e-16
],
[
0,
0,
6.203761
]
] | [
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.942075 | 0 | 0.045082 | 205 | 205 | [
"K",
"O"
] |
mp-1211654 | mp-1211654 | K3DyF6 | # generated using pymatgen
data_K3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63643000
_cell_length_b 6.42905100
_cell_length_c 11.19142586
_cell_angle_alpha 55.10775955
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42905100
_cell_length_b 6.63643000
_cell_length_c 11.19142586
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.89224045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2145114235242054,
3.318215,
0.009513053275929901
],
[
-2.6088130011656702e-49,
4.260514954976451e-33,
4.58978809992996
],
[
3.131107710129446,
0.32428251552,
2.268956602834149
],
[
3.297915136918964,
6.31214748448,
6.92964570357763
],
[
0.08340... | [
[
6.429022847048412,
0,
0.01902610655185916
],
[
-4.0636413786327346e-16,
6.63643,
4.0636413786327346e-16
],
[
0,
0,
9.17957619985992
]
] | [
19,
19,
19,
19,
19,
19,
66,
66,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.605944 | 6.6673 | 0 | 14 | 14 | [
"Dy",
"F",
"K"
] |
mp-1205773 | mp-1205773 | SmSiRu2C | # generated using pymatgen
data_SmSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89663145
_cell_length_b 5.89663145
_cell_length_c 7.21526900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.50595347
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88755000
_cell_length_b 11.13409201
_cell_length_c 7.21526900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1633639881710446e-15,
5.038232303456111,
5.411451750000001
],
[
1.9437750009074553,
0.5288136998544719,
1.8038172500000007
],
[
1.9437750009074553,
2.5723983490257405,
5.411451750000001
],
[
6.8915177081106255e-16,
2.994647654284841,
1.8038172500000005... | [
[
3.8875500018149096,
0,
1.1012532875916922e-15
],
[
-1.9437750009074535,
5.567046003310582,
3.610645415497058e-16
],
[
0,
0,
7.215269
]
] | [
62,
62,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.580524 | 0 | 0 | 63 | 63 | [
"C",
"Ru",
"Si",
"Sm"
] |
mp-864890 | mp-864890 | Hf2FeIr | # generated using pymatgen
data_Hf2FeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56884743
_cell_length_b 4.56884743
_cell_length_c 4.56884743
_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_Hf2FeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46132600
_cell_length_b 6.46132600
_cell_length_c 6.46132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9567379403952447,
2.7978362290315726,
6.853271144999999
],
[
1.3189126467984154,
0.9326120763438589,
2.2844237150000013
],
[
2.6378252935968294,
1.865224152687716,
4.56884743
],
[
0,
0,
0
]
] | [
[
3.956737940395245,
0,
2.2844237149999995
],
[
1.3189126467984142,
3.730448305375429,
2.2844237149999995
],
[
0,
0,
4.56884743
]
] | [
72,
72,
26,
77
] | [
1,
1,
1
] | -0.670992 | 0 | 0 | 225 | 225 | [
"Hf",
"Fe",
"Ir"
] |
mp-13254 | mp-13254 | CeMgZn2 | # generated using pymatgen
data_CeMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91122712
_cell_length_b 4.91122712
_cell_length_c 4.91122712
_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_CeMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94552400
_cell_length_b 6.94552400
_cell_length_c 6.94552400
_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
],
[
2.8354982997833904,
2.0050000758197606,
4.9112271199999995
],
[
4.2532474496750865,
3.0075001137296415,
7.36684068
],
[
1.4177491498916954,
1.002500037909881,
2.4556135600000006
]
] | [
[
4.2532474496750865,
0,
2.4556135599999998
],
[
1.417749149891695,
4.010000151639522,
2.45561356
],
[
0,
0,
4.91122712
]
] | [
58,
12,
30,
30
] | [
1,
1,
1
] | -0.281563 | 0 | 0 | 225 | 225 | [
"Ce",
"Mg",
"Zn"
] |
mp-1516558 | mp-1516558 | BaSrInBiO6 | # generated using pymatgen
data_BaSrInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03119992
_cell_length_b 6.03119992
_cell_length_c 6.03119992
_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_BaSrInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52940472
_cell_length_b 8.52940472
_cell_length_c 8.52940472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7410574486742227,
1.2311135283928945,
3.0155999600000003
],
[
5.2231723460226736,
3.6933405851786807,
9.04679988
],
[
3.4821148973484495,
2.4622270567857876,
6.031199920000001
],
[
0,
0,
0
],
[
2.605150876469547,
3.702441468825972,
4.51... | [
[
5.2231723460226736,
0,
3.0155999600000007
],
[
1.7410574486742245,
4.924454113571573,
3.0155999600000003
],
[
0,
0,
6.03119992
]
] | [
56,
38,
49,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.256084 | 0 | 0.040144 | 216 | 216 | [
"Ba",
"Bi",
"In",
"O",
"Sr"
] |
mp-755363 | mp-755363 | Ba3SiO | # generated using pymatgen
data_Ba3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53671000
_cell_length_b 7.82170000
_cell_length_c 10.86420900
_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_Ba3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53671000
_cell_length_b 7.82170000
_cell_length_c 10.86420900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6002838780799997,
3.7524449316,
2.7160522500000006
],
[
1.53574785999,
1.5736008928,
5.888575105344001
],
[
1.53574785999,
1.5736008928,
10.407738394656
],
[
2.23260714001,
5.4844508928,
5.888575105344001
],
[
2.23260714001,
5.4844508928,
... | [
[
7.53671,
0,
4.614903888800924e-16
],
[
-4.789409934445426e-16,
7.8217,
4.789409934445426e-16
],
[
0,
0,
10.864209
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
14,
14,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.316796 | 0.5076 | 0 | 62 | 62 | [
"Ba",
"O",
"Si"
] |
mp-1222706 | mp-1222706 | LaZnAgAs2 | # generated using pymatgen
data_LaZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37580227
_cell_length_b 4.37580227
_cell_length_c 7.02856500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000401
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37580227
_cell_length_b 4.37580227
_cell_length_c 7.02856500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.187901002388841,
1.2631853347735662,
0.09649516888500008
],
[
0,
0,
4.389725413575
],
[
3.770280755151268e-16,
2.5263706695471324,
2.544614644035
],
[
3.770280755151268e-16,
2.5263706695471324,
5.272189863585
],
[
0,
0,
1.75410490992000... | [
[
4.375802004777682,
0,
1.2395638233236985e-15
],
[
-2.1879010023888417,
3.7895560043206986,
2.679406121828611e-16
],
[
0,
0,
7.028565
]
] | [
57,
30,
47,
33,
33
] | [
1,
1,
1
] | -0.690567 | 0.2478 | 0.013242 | 156 | 156 | [
"Ag",
"As",
"La",
"Zn"
] |
mp-753340 | mp-753340 | Li4VF8 | # generated using pymatgen
data_Li4VF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08210500
_cell_length_b 5.17624600
_cell_length_c 5.27266562
_cell_angle_alpha 67.87841527
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4VF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17624600
_cell_length_b 6.08210500
_cell_length_c 5.27266562
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.12158473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.9927725002033825,
2.4422640004558107,
1.1233587113949992
],
[
1.5953504997966175,
2.4422640004558103,
6.034208423125001
],
[
2.588123,
8.318505397415169e-17,
1.4343975610950004
],
[
2.588123,
1.4863162836457668e-16,
4.803275520595
],
[
1.59535... | [
[
5.176246,
0,
3.169536547749645e-16
],
[
-1.985545000406765,
4.884528000911621,
3.228576537253647e-16
],
[
0,
0,
6.082105
]
] | [
3,
3,
3,
3,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.095996 | 1.9347 | 0.059671 | 3 | 3 | [
"F",
"Li",
"V"
] |
mp-19922 | mp-19922 | LuNiGe | # generated using pymatgen
data_LuNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17461400
_cell_length_b 6.74009600
_cell_length_c 7.21571200
_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_LuNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17461400
_cell_length_b 6.74009600
_cell_length_c 7.21571200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0436534999999998,
3.415456026752,
5.100700224256
],
[
3.1309605,
3.3246399732480003,
2.115011775744
],
[
1.0436535,
0.045408026752,
5.7228677757440005
],
[
3.1309604999999996,
6.6946879732480005,
1.4928442242560005
],
[
1.0436534999999996,
... | [
[
4.174614,
0,
2.5562138363878644e-16
],
[
-4.1271184961729396e-16,
6.740096,
4.1271184961729396e-16
],
[
0,
0,
7.215712
]
] | [
71,
71,
71,
71,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.815662 | 0 | 0 | 62 | 62 | [
"Ge",
"Lu",
"Ni"
] |
mp-1210598 | mp-1210598 | Mn2TeO6 | # generated using pymatgen
data_Mn2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80821100
_cell_length_b 4.80821400
_cell_length_c 8.96990800
_cell_angle_alpha 89.99983355
_cell_angle_beta 89.99993231
_cell_angle_gamma 89.99644896
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80821250
_cell_length_b 4.80821250
_cell_length_c 8.96990800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.808492764254332,
4.80816290865211,
3.0035754027011747
],
[
2.404284852011167,
2.4041487692799257,
1.4822422720098594
],
[
4.808156307669713,
0.00010097243080677064,
5.9658459596487585
],
[
2.4042367719571685,
2.4041824267568614,
7.488815585397941
],
... | [
[
4.808213999979711,
0,
0.000013968345088731881
],
[
0.0002980001106221134,
4.808210990762018,
0.0000056804847637135126
],
[
0,
0,
8.969908
]
] | [
25,
25,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.785553 | 1.2278 | 0 | 136 | 136 | [
"Mn",
"O",
"Te"
] |
mp-1315545 | mp-1315545 | LiCrCoO4 | # generated using pymatgen
data_LiCrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86145800
_cell_length_b 5.90645088
_cell_length_c 5.81207589
_cell_angle_alpha 119.16599581
_cell_angle_beta 60.47382757
_cell_angle_gamma 120.76672717
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81207589
_cell_length_b 5.81576518
_cell_length_c 5.86145800
_cell_angle_alpha 119.23128387
_cell_angle_beta 119.52617243
_cell_angle_gamma 89.89959621
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.6970676078377294,
4.184596755833687,
4.296927295183742
],
[
4.15737108732886,
0.6325736409040347,
7.269040922697325
],
[
-0.7982724515077946,
2.408650233355931,
1.4200911650868493
],
[
2.5285779101962476,
0.00004335665804706086,
4.362636370273178
],... | [
[
5.0572654794502405,
0,
2.864313534074128
],
[
-1.596822781859804,
4.817406449653754,
2.840048709615675
],
[
0,
0,
5.861458
]
] | [
3,
3,
24,
24,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.874474 | 0.0001 | 0.038166 | 2 | 2 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-24565 | mp-24565 | BaHClO | # generated using pymatgen
data_BaHClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46309200
_cell_length_b 7.48101400
_cell_length_c 9.38150300
_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_BaHClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46309200
_cell_length_b 7.48101400
_cell_length_c 9.38150300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.115773,
1.4284547372160001,
8.328767022358
],
[
3.3473189999999993,
6.052559262784,
1.0527359776420007
],
[
1.1157729999999997,
5.168961737216,
5.743487477642001
],
[
3.3473189999999997,
2.312052262784,
3.6380155223580006
],
[
3.347318999999999... | [
[
4.463092,
0,
2.7328556660500793e-16
],
[
-4.580799924738269e-16,
7.481014,
4.580799924738269e-16
],
[
0,
0,
9.381503
]
] | [
56,
56,
56,
56,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.4074 | 4.8708 | 0 | 62 | 62 | [
"Ba",
"Cl",
"H",
"O"
] |
mp-754244 | mp-754244 | V2(OF)3 | # generated using pymatgen
data_V2(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19544700
_cell_length_b 5.25158350
_cell_length_c 9.25417331
_cell_angle_alpha 75.13362393
_cell_angle_beta 73.74078543
_cell_angle_gamma 60.63482107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19544700
_cell_length_b 5.25158350
_cell_length_c 9.25417331
_cell_angle_alpha 75.13362393
_cell_angle_beta 73.74078543
_cell_angle_gamma 60.63482107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7937439918018905,
0.07660809470846303,
1.4252829566054876
],
[
5.327305985224398,
3.4079073104935316,
9.111145144522236
],
[
3.8345000143885297,
2.2044114022085126,
6.086336275575088
],
[
1.8544066522741092,
1.2298065826429372,
3.152058277020258
],
... | [
[
4.9876542586132695,
0,
1.4546389676981408
],
[
2.289569834108134,
4.530074786142927,
1.3473758436926253
],
[
0,
0,
9.25417331
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.643275 | 1.4818 | 0.021451 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1222896 | mp-1222896 | LaNi3Rh2 | # generated using pymatgen
data_LaNi3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12387876
_cell_length_b 5.12387876
_cell_length_c 4.04884300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.37617909
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaNi3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32572600
_cell_length_b 8.75518000
_cell_length_c 4.04884300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.048843,
2.2750191755552196,
1.3838811736066003
],
[
4.048843,
3.8369290404943044,
-1.1838066893366155
],
[
4.048843,
0.7131093106161347,
3.9515690365498157
],
[
2.0244215,
0,
1.2396006550500416e-16
],
[
2.0244215,
2.2750191755552196,
3.... | [
[
4.048843,
0,
2.479201310100083e-16
],
[
-2.78609495134255e-16,
4.550038351110439,
-2.3561164127867995
],
[
0,
0,
5.12387876
]
] | [
57,
28,
28,
28,
45,
45
] | [
1,
1,
1
] | -0.34406 | 0 | 0 | 65 | 65 | [
"La",
"Ni",
"Rh"
] |
mp-760378 | mp-760378 | LiTi2O4 | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95518900
_cell_length_b 5.11262000
_cell_length_c 9.76571500
_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_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95518900
_cell_length_b 5.11262000
_cell_length_c 9.76571500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.785870203949372e-17,
1.5981538857999997,
9.443046010685
],
[
-2.151989838733433e-16,
3.5144661141999998,
4.560188510685
],
[
1.4775944999999997,
3.9525665219999997,
8.36535053186
],
[
1.4775945,
1.1600534779999998,
3.48249303186
],
[
-8.321073... | [
[
2.955189,
0,
1.8095313748627337e-16
],
[
-3.1305768591283703e-16,
5.11262,
3.1305768591283703e-16
],
[
0,
0,
9.765715
]
] | [
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.204691 | 0 | 0.04152 | 26 | 26 | [
"Li",
"O",
"Ti"
] |
mp-1027412 | mp-1027412 | TeMoS | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36553405
_cell_length_b 3.36553405
_cell_length_c 38.22693600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000100
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36553405
_cell_length_b 3.36553405
_cell_length_c 38.22693600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6827669995649852,
0.9715459997621463,
25.565142669528004
],
[
1.6827669995649852,
0.9715459997621463,
11.203473949008
],
[
1.6827669995649852,
0.9715459997621463,
29.344525151040003
],
[
1.6827669995649852,
0.9715459997621463,
14.979645367896001
],
... | [
[
3.3655339991299713,
0,
9.533781891713808e-16
],
[
-1.6827669995649868,
2.914637999286439,
2.060795250876964e-16
],
[
0,
0,
38.226936
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.801901 | 0.3147 | 0.077233 | 156 | 156 | [
"Mo",
"S",
"Te"
] |
mp-1226299 | mp-1226299 | CrCuSnS4 | # generated using pymatgen
data_CrCuSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24834177
_cell_length_b 7.24834177
_cell_length_c 7.24834177
_cell_angle_alpha 120.44663600
_cell_angle_beta 119.31717524
_cell_angle_gamma 90.20744062
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CrCuSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19935400
_cell_length_b 7.32302200
_cell_length_c 10.23213000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.182689899982435,
2.9775166682275485,
3.5622272964216526
],
[
7.307093043396328,
2.9775166682275485,
5.3499016251975275
],
[
4.188480583183521,
0.7178554485763166,
7.176277530001033
],
[
4.176899216781349,
5.23717788787878,
7.196518832888003
],
[
... | [
[
6.248806286827787,
0,
3.57534865755175
],
[
2.116573513137083,
5.955033336455097,
3.549105935291555
],
[
0,
0,
7.248341770045731
]
] | [
24,
24,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.803963 | 0 | 0 | 74 | 74 | [
"Cr",
"Cu",
"S",
"Sn"
] |
mp-1178246 | mp-1178246 | Gd3(BiO4)2 | # generated using pymatgen
data_Gd3(BiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85753715
_cell_length_b 6.85753715
_cell_length_c 9.63454685
_cell_angle_alpha 61.28180111
_cell_angle_beta 61.28180111
_cell_angle_gamma 32.15228604
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Gd3(BiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.17874001
_cell_length_b 3.79790400
_cell_length_c 9.63454685
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.00377396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.3105394897462344,
2.4781045618018362,
2.851778799708432
],
[
2.5080940952567565,
1.509822234685893,
6.2110472549464815
],
[
1.5915766566012624,
6.245615024742835,
10.327731733374682
],
[
2.7789764071549246,
5.311539899701185,
4.9943360808439845
],
... | [
[
3.7071405252394714,
0,
0.8253386813423531
],
[
1.5561545189380537,
6.445675913753931,
1.7485596620279298
],
[
0,
0,
8.738276260924199
]
] | [
64,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.869385 | 0 | 0.041861 | 8 | 8 | [
"Bi",
"Gd",
"O"
] |
mp-20757 | mp-20757 | MnAlGe | # generated using pymatgen
data_MnAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89134400
_cell_length_b 3.89134400
_cell_length_c 5.94041500
_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_MnAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89134400
_cell_length_b 3.89134400
_cell_length_c 5.94041500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9456719999999998,
1.945672,
2.382760986990629e-16
],
[
0,
0,
0
],
[
-1.1913804934953146e-16,
1.945672,
4.192239971725
],
[
1.945672,
0,
1.7481750282750002
],
[
1.945672,
0,
4.27357019349
],
[
-1.1913804934953146e-16,
1.94567... | [
[
3.891344,
0,
2.382760986990629e-16
],
[
-2.382760986990629e-16,
3.891344,
2.382760986990629e-16
],
[
0,
0,
5.940415
]
] | [
25,
25,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.20762 | 0 | 0 | 129 | 129 | [
"Mn",
"Al",
"Ge"
] |
mp-13092 | mp-13092 | Zr6Al2Ni | # generated using pymatgen
data_Zr6Al2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95176209
_cell_length_b 7.95176209
_cell_length_c 3.35807300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000074
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6Al2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95176209
_cell_length_b 7.95176209
_cell_length_c 3.35807300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9643021495356725e-15,
5.130643600795819,
2.96217855238817
],
[
6.722140899741407e-16,
1.7557843226439818,
-1.0137025361996121
],
[
3.358073,
4.47066312277967e-17,
2.02740511775267
],
[
1.6790365000000012,
2.7671182410524273,
1.597596509002532
],
[
... | [
[
3.358073,
0,
2.056226675376575e-16
],
[
2.6365162395098133e-15,
6.886427923439801,
-3.975880956058774
],
[
0,
0,
7.95176209
]
] | [
40,
40,
40,
40,
40,
40,
13,
13,
28
] | [
1,
1,
1
] | -0.346558 | 0 | 0.016525 | 189 | 189 | [
"Zr",
"Al",
"Ni"
] |
mp-773359 | mp-773359 | Li2VCoO4 | # generated using pymatgen
data_Li2VCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93283076
_cell_length_b 5.93955698
_cell_length_c 5.93724150
_cell_angle_alpha 60.31497009
_cell_angle_beta 89.60648839
_cell_angle_gamma 119.85967265
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2VCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94878321
_cell_length_b 5.96664847
_cell_length_c 8.36453647
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
2.96862075
],
[
-1.4776235562176296,
2.107189917124609,
-1.4775189084653693
],
[
-1.4776235562176296,
2.107189917124609,
1.4911018415346307
],
[
2.9663454167304693,
0,
2.948247352083108
],
[
2.9663454167304693,
0,
5.916868102083107
... | [
[
5.932690833460939,
0,
-0.040746795833784294
],
[
-2.9552471124352593,
4.214379834249218,
-2.9550378169307385
],
[
0,
0,
5.9372415
]
] | [
3,
3,
3,
3,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.15391 | 1.3453 | 0.066467 | 74 | 74 | [
"Co",
"Li",
"O",
"V"
] |
mp-1077942 | mp-1077942 | Rb2TeSe4 | # generated using pymatgen
data_Rb2TeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15931110
_cell_length_b 7.15931110
_cell_length_c 5.41166588
_cell_angle_alpha 69.85117355
_cell_angle_beta 69.85117355
_cell_angle_gamma 76.06616990
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2TeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27813600
_cell_length_b 8.82193800
_cell_length_c 5.41166588
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.93321463
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.6874500377205255,
4.522021143429888,
7.257717055517531
],
[
2.38733365164637,
2.1342844967837364,
3.489666052614897
],
[
0,
0,
0
],
[
5.115487148738637,
4.578120487365608,
3.64784176975279
],
[
4.04702969093404,
1.0119781153985978,
6.55... | [
[
5.0804776126887985,
0,
1.8641016130361823
],
[
1.9943060766780973,
6.656305640213625,
1.7239703950962475
],
[
0,
0,
7.159311099999999
]
] | [
37,
37,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.895908 | 1.0252 | 0.007177 | 12 | 12 | [
"Rb",
"Se",
"Te"
] |
mp-1220466 | mp-1220466 | Nb4Fe(CS2)2 | # generated using pymatgen
data_Nb4Fe(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31923600
_cell_length_b 5.74315800
_cell_length_c 8.79874074
_cell_angle_alpha 77.82371729
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb4Fe(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74315800
_cell_length_b 3.31923600
_cell_length_c 8.79874074
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.17628271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6596179999999998,
2.1019717259417874,
5.13287439959252
],
[
3.3192359999999996,
4.944581415929331,
4.506041136505064
],
[
1.6596179999999998,
3.511984098794103,
2.454518409019489
],
[
3.319236,
0.6693744088065583,
3.0813516721069436
],
[
0,
... | [
[
3.319236,
0,
2.032445871507332e-16
],
[
-3.437556515658724e-16,
5.613955824735891,
-1.2113479313879914
],
[
0,
0,
8.79874074
]
] | [
41,
41,
41,
41,
26,
6,
6,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.942294 | 0 | 0.031507 | 10 | 10 | [
"C",
"Fe",
"Nb",
"S"
] |
mp-865121 | mp-865121 | NaSrAu2 | # generated using pymatgen
data_NaSrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27972733
_cell_length_b 5.27972733
_cell_length_c 5.27972733
_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_NaSrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46666200
_cell_length_b 7.46666200
_cell_length_c 7.46666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.048251995223324,
2.1554396565878355,
5.27972733
],
[
0,
0,
0
],
[
1.5241259976116617,
1.077719828293917,
2.6398636649999996
],
[
4.572377992834986,
3.233159484881754,
7.919590995000001
]
] | [
[
4.572377992834986,
0,
2.6398636650000005
],
[
1.5241259976116621,
4.310879313175672,
2.6398636650000005
],
[
0,
0,
5.27972733
]
] | [
11,
38,
79,
79
] | [
1,
1,
1
] | -0.564564 | 0 | 0.01302 | 225 | 225 | [
"Au",
"Na",
"Sr"
] |
mp-1207782 | mp-1207782 | Y3Co2Si3 | # generated using pymatgen
data_Y3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65340229
_cell_length_b 5.65340229
_cell_length_c 13.69262800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.27538669
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11866400
_cell_length_b 10.52997800
_cell_length_c 13.69262800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-3.8080339408158227e-16,
3.80690294606867,
10.269471
],
[
2.0593320000445883,
1.4580860535560773,
3.4231570000000007
],
[
-8.023551038540975e-17,
0.8371437809183345,
12.150865472456
],
[
2.0593320000445874,
4.4278452187064135,
1.5417625275440026
],
[... | [
[
4.1186640000891765,
0,
1.1667225549423827e-15
],
[
-2.0593320000445887,
5.264988999624747,
3.461710509370408e-16
],
[
0,
0,
13.692628
]
] | [
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.723042 | 0 | 0.016442 | 63 | 63 | [
"Co",
"Si",
"Y"
] |
mp-16031 | mp-16031 | Sn3N4 | # generated using pymatgen
data_Sn3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46468698
_cell_length_b 6.46468698
_cell_length_c 6.46468698
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sn3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14244800
_cell_length_b 9.14244800
_cell_length_c 9.14244800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.7323887681296677,
4.618595463945738,
9.69703047
],
[
6.53168034422692,
4.618595463945738,
8.080858725
],
[
5.598583152194503,
1.9793980559767448,
9.69703047
],
[
6.53168034422692,
4.618595463945738,
11.313202215
],
[
1.866194384064836,
1.31... | [
[
5.598583152194503,
0,
3.2323434900000008
],
[
1.866194384064833,
5.278394815937986,
3.2323434900000003
],
[
0,
0,
6.464686979999999
]
] | [
50,
50,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | 0.01309 | 0.4743 | 0.01309 | 227 | 227 | [
"N",
"Sn"
] |
mp-867899 | mp-867899 | Sm2IrRh | # generated using pymatgen
data_Sm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95733755
_cell_length_b 4.95733755
_cell_length_c 4.95733755
_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_Sm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01073400
_cell_length_b 7.01073400
_cell_length_c 7.01073400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.293180253434509,
3.035736870059723,
7.436006324999998
],
[
1.4310600844781698,
1.0119122900199076,
2.478668775
],
[
2.8621201689563396,
2.0238245800398156,
4.95733755
],
[
0,
0,
0
]
] | [
[
4.29318025343451,
0,
2.4786687749999996
],
[
1.431060084478169,
4.04764916007963,
2.478668774999999
],
[
0,
0,
4.957337549999999
]
] | [
62,
62,
77,
45
] | [
1,
1,
1
] | -0.711751 | 0 | 0 | 225 | 225 | [
"Sm",
"Ir",
"Rh"
] |
mp-1112114 | mp-1112114 | Cs2RbYCl6 | # generated using pymatgen
data_Cs2RbYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18422783
_cell_length_b 8.18422783
_cell_length_c 8.18422783
_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_Cs2RbYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57424599
_cell_length_b 11.57424599
_cell_length_c 11.57424599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.362583070379863,
1.6705985101821372,
4.092113914999999
],
[
7.087749211139588,
5.011795530546407,
12.276341745
],
[
4.725166140759725,
3.3411970203642714,
8.184227829999998
],
[
0,
0,
0
],
[
3.442463089856808,
5.1552130714485225,
5.9625... | [
[
7.087749211139589,
0,
4.0921139150000005
],
[
2.362583070379862,
6.682394040728543,
4.0921139150000005
],
[
0,
0,
8.184227829999998
]
] | [
55,
55,
37,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.502325 | 4.9532 | 0.006169 | 225 | 225 | [
"Cl",
"Cs",
"Rb",
"Y"
] |
mp-1019508 | mp-1019508 | AlGa3N4 | # generated using pymatgen
data_AlGa3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50695500
_cell_length_b 4.50695500
_cell_length_c 4.50695500
_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_AlGa3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50695500
_cell_length_b 4.50695500
_cell_length_c 4.50695500
_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
],
[
2.2534775,
2.2534775,
2.7597140073255795e-16
],
[
2.2534775,
0,
2.2534775
],
[
-1.3798570036627898e-16,
2.2534775,
2.2534775
],
[
3.4052749197999996,
3.4052749197999996,
1.1016800802000002
],
[
3.4052749197999996,
... | [
[
4.506955,
0,
2.7597140073255795e-16
],
[
-2.7597140073255795e-16,
4.506955,
2.7597140073255795e-16
],
[
0,
0,
4.506955
]
] | [
13,
31,
31,
31,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.877397 | 2.8191 | 0.011315 | 215 | 215 | [
"Al",
"Ga",
"N"
] |
mp-1222343 | mp-1222343 | LiZnFeO3 | # generated using pymatgen
data_LiZnFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23144954
_cell_length_b 5.23144954
_cell_length_c 5.23144954
_cell_angle_alpha 146.52210191
_cell_angle_beta 132.69979524
_cell_angle_gamma 59.18580115
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiZnFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01343600
_cell_length_b 4.19719400
_cell_length_c 9.09807799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0013300643960377984,
0.002130453796333268,
0.004422410807018232
],
[
0.8004013459324771,
1.2820567869587973,
2.661302394642898
],
[
1.5788554396484054,
2.528959180684358,
0.018181515325260644
],
[
-0.23000728027083697,
1.9427299462578742,
-0.7647649891... | [
[
2.885747460340447,
0,
-0.8679044348469803
],
[
-0.5063836033860019,
3.811187471079354,
-1.6837051871592517
],
[
0,
0,
5.23144954
]
] | [
3,
30,
26,
8,
8,
8
] | [
1,
1,
1
] | -1.822812 | 1.7136 | 0.07078 | 44 | 44 | [
"Fe",
"Li",
"O",
"Zn"
] |
mp-973876 | mp-973876 | PaBi3 | # generated using pymatgen
data_PaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67340453
_cell_length_b 6.67340453
_cell_length_c 6.08595900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000521
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67340453
_cell_length_b 6.67340453
_cell_length_c 6.08595900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5214897500000015,
3.852891699532182,
3.503498230288834e-7
],
[
4.564469250000001,
1.9264458497660917,
3.3367024401749106
],
[
4.564469250000002,
4.785944555962041,
-1.6161012765384997
],
[
4.564469250000001,
1.986780207334915,
-0.0000031560410512143026... | [
[
6.085959,
0,
3.7265751045460134e-16
],
[
2.2126590841776552e-15,
5.779337549298273,
-3.3367017394752647
],
[
0,
0,
6.67340453
]
] | [
91,
91,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.099369 | 0 | 0.012067 | 194 | 194 | [
"Bi",
"Pa"
] |
mp-1209352 | mp-1209352 | Rb5Dy3Br12 | # generated using pymatgen
data_Rb5Dy3Br12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29260000
_cell_length_b 14.38930640
_cell_length_c 14.38930640
_cell_angle_alpha 120.00000184
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb5Dy3Br12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38930620
_cell_length_b 14.38930620
_cell_length_c 4.29260000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.2926,
4.153834884729495,
7.194653333396499
],
[
4.292599999999999,
8.307669769458991,
2.667929948372781e-7
],
[
4.2926,
3.5278893521147228,
12.352478608415245
],
[
-5.470261692249226e-16,
8.933615302073765,
5.157825582015046
],
[
4.292599999999... | [
[
4.2926,
0,
2.6284594250099644e-16
],
[
-7.630470893655889e-16,
12.461504654188488,
-7.194652799810507
],
[
0,
0,
14.389306399999999
]
] | [
37,
37,
37,
37,
37,
66,
66,
66,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.053289 | 0 | 0.012482 | 189 | 189 | [
"Br",
"Dy",
"Rb"
] |
mp-28368 | mp-28368 | TlAuCl4 | # generated using pymatgen
data_TlAuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92908302
_cell_length_b 6.92908302
_cell_length_c 10.22052062
_cell_angle_alpha 79.76688926
_cell_angle_beta 79.76688926
_cell_angle_gamma 50.75545937
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52088001
_cell_length_b 5.93938800
_cell_length_c 10.22052062
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.33982236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6212688037883527,
6.13822515240472,
6.434414830017304
],
[
-1.6212688037883525,
6.13822515240472,
1.3241545200173037
],
[
1.48484700074766,
3.069112576202361,
-0.6154878174913481
],
[
4.454541002242981,
3.06911257620236,
4.494772492508652
],
[
... | [
[
5.939388002990641,
0,
3.636826253378339e-16
],
[
-2.96969400149532,
6.138225152404722,
-1.2309756349826968
],
[
0,
0,
10.22052062
]
] | [
81,
81,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.99764 | 1.7753 | 0 | 15 | 15 | [
"Au",
"Cl",
"Tl"
] |
mp-1183609 | mp-1183609 | CaEuTl2 | # generated using pymatgen
data_CaEuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55319240
_cell_length_b 5.55319240
_cell_length_c 5.55319240
_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_CaEuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85340001
_cell_length_b 7.85340001
_cell_length_c 7.85340001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2061371270017833,
2.2670813039169166,
5.5531924
],
[
0,
0,
0
],
[
1.6030685635008914,
1.1335406519584579,
2.7765962
],
[
4.809205690502675,
3.400621955875375,
8.3297886
]
] | [
[
4.809205690502676,
0,
2.7765962000000006
],
[
1.603068563500891,
4.534162607833833,
2.7765962000000006
],
[
0,
0,
5.5531924
]
] | [
20,
63,
81,
81
] | [
1,
1,
1
] | -0.44189 | 0 | 0 | 225 | 225 | [
"Ca",
"Eu",
"Tl"
] |
mp-1102943 | mp-1102943 | Ba2Cd(BO3)2 | # generated using pymatgen
data_Ba2Cd(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40449900
_cell_length_b 5.59748968
_cell_length_c 6.76680869
_cell_angle_alpha 114.23367959
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.86587472
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2Cd(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80402796
_cell_length_b 5.40449900
_cell_length_c 6.76680869
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.94950401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1002538027588946e-7,
1.8193536957299474,
3.7008833027788444
],
[
2.70224978985652,
2.510894300771177,
0.768384669874623
],
[
0,
0,
0
],
[
2.7022522629396617,
0.5257310790072051,
4.876675886341295
],
[
-0.000002263057761565367,
3.80451691749... | [
[
5.404499,
0,
3.309301200672536e-16
],
[
-2.7022490001181003,
4.330247996501124,
-2.297540717346534
],
[
0,
0,
6.76680869
]
] | [
56,
56,
48,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.818963 | 3.0299 | 0 | 12 | 12 | [
"B",
"Ba",
"Cd",
"O"
] |
mp-973147 | mp-973147 | Mg5Sc | # generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18077054
_cell_length_b 6.18077054
_cell_length_c 7.57704139
_cell_angle_alpha 75.48134839
_cell_angle_beta 75.48134839
_cell_angle_gamma 29.97462375
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.94104000
_cell_length_b 3.19675800
_cell_length_c 7.57704139
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.04178002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0631309389400615e-15,
0.01010194634362308,
0.013401661920841293
],
[
1.5983789993541098,
2.5595979526685366,
6.467596595822441
],
[
5.558516929422313e-16,
3.8496949176841455,
4.003283728859826
],
[
-6.2250778806454785e-16,
0.6539857067273339,
4.473018... | [
[
3.1967579987082195,
0,
1.95744972538336e-16
],
[
-1.5983789993541089,
5.765951109373253,
-1.5494892212832638
],
[
0,
0,
7.57704139
]
] | [
12,
12,
12,
12,
12,
21
] | [
1,
1,
1
] | 0.012018 | 0 | 0.04673 | 8 | 8 | [
"Mg",
"Sc"
] |
mp-1225564 | mp-1225564 | ErFeNi | # generated using pymatgen
data_ErFeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10127510
_cell_length_b 5.10127510
_cell_length_c 5.10127510
_cell_angle_alpha 122.74239629
_cell_angle_beta 119.11665288
_cell_angle_gamma 88.42690877
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErFeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88838000
_cell_length_b 5.16923400
_cell_length_c 7.31264600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.299965275798389,
1.5689721364251443,
7.4265554145512045
],
[
1.4204326261508877,
2.6521216989604217,
2.4991305633968777
],
[
5.720397901949276,
4.221093835385566,
7.375048428040708
],
[
3.575029116428785,
4.221093835385566,
6.203955979093913
],
[
... | [
[
4.290737571040983,
0,
2.342184897893591
],
[
1.4296603309082934,
4.221093835385566,
2.482225980239744
],
[
0,
0,
5.101275099814747
]
] | [
68,
68,
26,
26,
28,
28
] | [
1,
1,
1
] | -0.264362 | 0 | 0.057176 | 74 | 74 | [
"Er",
"Fe",
"Ni"
] |
mp-20114 | mp-20114 | TmMnGe | # generated using pymatgen
data_TmMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05096200
_cell_length_b 6.95890200
_cell_length_c 7.88104500
_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_TmMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05096200
_cell_length_b 6.95890200
_cell_length_c 7.88104500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0127404999999998,
3.660966999768,
1.4252554640700004
],
[
3.0382215,
3.297935000232,
6.455789535930001
],
[
1.0127405,
0.181515999768,
2.51526703593
],
[
3.0382214999999997,
6.777386000232,
5.36577796407
],
[
3.0382215,
2.556853690644,
... | [
[
4.050962,
0,
2.48049882338378e-16
],
[
-4.261098529940057e-16,
6.958902,
4.261098529940057e-16
],
[
0,
0,
7.881045
]
] | [
69,
69,
69,
69,
25,
25,
25,
25,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.503183 | 0 | 0.056065 | 62 | 62 | [
"Ge",
"Mn",
"Tm"
] |
mp-4614 | mp-4614 | Tb(SiAg)2 | # generated using pymatgen
data_Tb(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14636492
_cell_length_b 6.14636492
_cell_length_c 6.14636492
_cell_angle_alpha 140.35398305
_cell_angle_beta 140.35398305
_cell_angle_gamma 57.31621833
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16865800
_cell_length_b 4.16865800
_cell_length_c 10.78683400
_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
],
[
2.0690555346752864,
2.3579060087997137,
-0.4065752031533087
],
[
1.3429978671863458,
1.5304870689905643,
3.725625155360069
],
[
2.8138347382425692,
0.9720982694475695,
1.6595249762686914
],
[
0.5982186636190631,
2.916294808342708... | [
[
3.9216427755543224,
0,
-1.4136574835659965
],
[
-0.5095893736926899,
3.888393077790278,
-1.413657484227243
],
[
0,
0,
6.146364919999999
]
] | [
65,
14,
14,
47,
47
] | [
1,
1,
1
] | -0.371152 | 0 | 0 | 139 | 139 | [
"Ag",
"Si",
"Tb"
] |
mp-540687 | mp-540687 | Ge3(BiTe3)2 | # generated using pymatgen
data_Ge3(BiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.03874191
_cell_length_b 22.03874191
_cell_length_c 22.03874184
_cell_angle_alpha 11.24258897
_cell_angle_beta 11.24258897
_cell_angle_gamma 11.24258899
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ge3(BiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31751199
_cell_length_b 4.31751199
_cell_length_c 65.69195207
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.507404102760109,
2.0380792401600196,
8.442586051692095
],
[
2.924911804822797,
1.699605136464664,
14.360653316863917
],
[
1.7330414665100156,
1.007034185895778,
4.431202635692667
],
[
6.407717219937577,
3.723390593200734,
1.0144178942595858
],
[
... | [
[
4.296749352003906,
0,
0.422912224145686
],
[
2.127561863804103,
3.7330330174848974,
0.422912224145686
],
[
0,
0,
22.03874184
]
] | [
32,
32,
32,
83,
83,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.364374 | 0.035 | 0.022524 | 160 | 160 | [
"Bi",
"Ge",
"Te"
] |
mp-1174124 | mp-1174124 | Li5Mn(CoO4)2 | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13414311
_cell_length_b 5.73762805
_cell_length_c 5.84963753
_cell_angle_alpha 119.42440027
_cell_angle_beta 108.50024393
_cell_angle_gamma 89.72581627
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13414311
_cell_length_b 5.73762805
_cell_length_c 5.84963753
_cell_angle_alpha 119.42440027
_cell_angle_beta 108.50024393
_cell_angle_gamma 89.72581627
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.7448846231568957,
3.642412816899048,
0.021720070585590806
],
[
2.182961410219278,
1.233799103773675,
-1.4956914607740837
],
[
1.7384102813886264,
3.6758475103411707,
2.922756084109603
],
[
2.1764870684510083,
1.2672337972157968,
1.4053445527499282
],... | [
[
4.876379039993973,
0,
-1.6063476996802206
],
[
-0.9550073483860677,
4.909646614114845,
-2.811353184711243
],
[
0,
0,
5.844765507726983
]
] | [
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.85833 | 0.6593 | 0.065156 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-30419 | mp-30419 | USnAu2 | # generated using pymatgen
data_USnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96589496
_cell_length_b 4.96589496
_cell_length_c 4.96589496
_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_USnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02283600
_cell_length_b 7.02283600
_cell_length_c 7.02283600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.867060791923405,
2.0273181280431127,
4.96589496
],
[
0,
0,
0
],
[
1.4335303959617043,
1.0136590640215557,
2.4829474800000004
],
[
4.300591187885107,
3.0409771920646698,
7.44884244
]
] | [
[
4.300591187885108,
0,
2.4829474800000004
],
[
1.4335303959617018,
4.054636256086226,
2.48294748
],
[
0,
0,
4.965894959999999
]
] | [
92,
50,
79,
79
] | [
1,
1,
1
] | -0.227406 | 0 | 0.001103 | 225 | 225 | [
"U",
"Sn",
"Au"
] |
mp-754526 | mp-754526 | TmBrO | # generated using pymatgen
data_TmBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77933500
_cell_length_b 4.14339000
_cell_length_c 9.19362900
_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_TmBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77933500
_cell_length_b 4.14339000
_cell_length_c 9.19362900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.8896674999999998,
2.071695,
1.0194723261810001
],
[
0,
0,
8.174156673818999
],
[
-1.268547325279788e-16,
2.071695,
3.0864759342509998
],
[
1.8896675,
0,
6.107153065749
],
[
-1.268547325279788e-16,
2.071695,
8.957453864619
],
[
1... | [
[
3.779335,
0,
2.314175255327781e-16
],
[
-2.537094650559576e-16,
4.14339,
2.537094650559576e-16
],
[
0,
0,
9.193629
]
] | [
69,
69,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.35303 | 4.4453 | 0.010258 | 59 | 59 | [
"Br",
"O",
"Tm"
] |
mp-998429 | mp-998429 | NiAgF3 | # generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314249
_cell_length_b 5.67314249
_cell_length_c 7.63391100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.82498593
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04885800
_cell_length_b 10.92898201
_cell_length_c 7.63391100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.8169555
],
[
0,
0,
0
],
[
-1.1830529335527712e-15,
2.781436850025218,
1.9084777499999996
],
[
1.5244290009349948,
2.6830541539889468,
5.725433250000001
],
[
-1.932962862458308e-15,
4.149898403178477,
4.183245817602001
],
[
... | [
[
3.0488580018699927,
0,
8.63671180149987e-16
],
[
-1.524429000934999,
5.464491004014164,
3.4737978957426728e-16
],
[
0,
0,
7.633911
]
] | [
28,
28,
47,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.859758 | 1.8303 | 0.025468 | 63 | 63 | [
"Ag",
"F",
"Ni"
] |
mp-1214419 | mp-1214419 | BaCa2Mg(SiO4)2 | # generated using pymatgen
data_BaCa2Mg(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49807198
_cell_length_b 5.49807198
_cell_length_c 6.85576700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999975
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_BaCa2Mg(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49807198
_cell_length_b 5.49807198
_cell_length_c 6.85576700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
0,
0,
0
],
[
2.7490360003879166,
1.5871566668393138,
2.3371104029990004
],
[
6.198388469302101e-16,
3.174313333678628,
4.518656597001001
],
[
0,
0,
3.4278835
],
[
2.7490360003879166,
1.5871566668393138,
5.321041855147001
],
[
6.19... | [
[
5.4980720007758315,
0,
1.5574770391232363e-15
],
[
-2.7490360003879153,
4.761470000517942,
3.366598125894375e-16
],
[
0,
0,
6.855767
]
] | [
56,
20,
20,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.363913 | 4.6865 | 0.035143 | 164 | 164 | [
"Ba",
"Ca",
"Mg",
"O",
"Si"
] |
mp-1103821 | mp-1103821 | Cu5Sn2Te7 | # generated using pymatgen
data_Cu5Sn2Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49487095
_cell_length_b 7.49487095
_cell_length_c 9.71175603
_cell_angle_alpha 82.52653624
_cell_angle_beta 82.52653624
_cell_angle_gamma 48.23961337
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu5Sn2Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.68103200
_cell_length_b 6.12549800
_cell_length_c 9.71175603
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.19305953
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4230695694981508,
6.7706982778218014,
3.8810426670306395
],
[
-1.4687719100644652,
4.800844862268883,
0.018127958929349253
],
[
1.5939770891524538,
1.9698534155529186,
8.718792723101291
],
[
1.6277347086218221,
3.871336319896394,
2.920895440065336
]... | [
[
6.125497998433837,
0,
3.7507857584827587e-16
],
[
-3.062748999216919,
6.770698277821803,
-0.9748353479693609
],
[
0,
0,
9.71175603
]
] | [
29,
29,
29,
29,
29,
50,
50,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.355142 | 0 | 0 | 5 | 5 | [
"Cu",
"Sn",
"Te"
] |
mp-755290 | mp-755290 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59326400
_cell_length_b 5.59543135
_cell_length_c 7.37805855
_cell_angle_alpha 71.54890564
_cell_angle_beta 71.65473539
_cell_angle_gamma 70.86345912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59326400
_cell_length_b 5.59543135
_cell_length_c 7.37805855
_cell_angle_alpha 71.54890564
_cell_angle_beta 71.65473539
_cell_angle_gamma 70.86345912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5449118298468205,
3.598582566398209,
8.640654320311233
],
[
2.203018805319879,
1.7601614099586838,
6.145347484119293
],
[
4.306644904994284,
3.3358204101258333,
4.65601634493578
],
[
2.1409417870384786,
1.6958520460515494,
2.3931030191886222
],
[
... | [
[
5.3089982270716325,
0,
1.7604374452522462
],
[
1.3452824259462708,
5.134480152266209,
1.770926523881582
],
[
0,
0,
7.37805855
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.698432 | 0.8788 | 0.030349 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-7765 | mp-7765 | Ba3SiO5 | # generated using pymatgen
data_Ba3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73640516
_cell_length_b 7.73640516
_cell_length_c 7.73640516
_cell_angle_alpha 122.76448732
_cell_angle_beta 122.76448732
_cell_angle_gamma 85.27495066
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41091800
_cell_length_b 7.41091800
_cell_length_c 11.38263800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9913484447727834,
4.242511728897132,
-5.324343590459001
],
[
0.47947124531946655,
5.073377233692585,
3.7119752098756473
],
[
4.0893773585281155,
1.1372154080338925,
4.6617103227450425
],
[
0.5775001590747992,
1.968080912829345,
5.96162396307969
],
... | [
[
6.505560119052378,
0,
-3.54956239312544
],
[
-1.936711515204795,
6.210592641726478,
-3.5495623942538708
],
[
0,
0,
7.73640516
]
] | [
56,
56,
56,
56,
56,
56,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.238232 | 3.5688 | 0.004116 | 140 | 140 | [
"Ba",
"O",
"Si"
] |
mp-21851 | mp-21851 | MnSiIr | # generated using pymatgen
data_MnSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87544600
_cell_length_b 6.05524400
_cell_length_c 7.23784200
_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_MnSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87544600
_cell_length_b 6.05524400
_cell_length_c 7.23784200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9065844999999997,
5.865569536944,
1.3048453936020004
],
[
0.9688615,
0.189674463056,
5.9329966063979995
],
[
2.9065845,
2.8379475369439997,
2.314075606398
],
[
0.9688614999999998,
3.2172964630560004,
4.923766393602
],
[
0.9688614999999999,
... | [
[
3.875446,
0,
2.3730262695842066e-16
],
[
-3.707767591328108e-16,
6.055244,
3.707767591328108e-16
],
[
0,
0,
7.237842
]
] | [
25,
25,
25,
25,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.54369 | 0 | 0 | 62 | 62 | [
"Mn",
"Si",
"Ir"
] |
mp-1209363 | mp-1209363 | Rb2UTe3 | # generated using pymatgen
data_Rb2UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24736894
_cell_length_b 8.24736894
_cell_length_c 9.04736041
_cell_angle_alpha 81.18707937
_cell_angle_beta 81.18707937
_cell_angle_gamma 120.03988833
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24239600
_cell_length_b 14.28773201
_cell_length_c 9.04736041
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.85458470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9227117511223235,
5.79975211297798e-17,
10.310928962798608
],
[
7.845423502244647,
4.907807368291313,
7.050817310597214
],
[
3.9227117511223235,
2.236058634263743,
5.787248757798607
],
[
0,
0,
4.523680205
],
[
7.845423502244647,
2.395238256... | [
[
7.845423502244647,
0,
2.5271371055972147
],
[
3.922711751122324,
7.143866002555057,
1.2635685527986071
],
[
0,
0,
9.04736041
]
] | [
37,
37,
37,
37,
92,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.126113 | 0 | 0 | 12 | 12 | [
"Rb",
"Te",
"U"
] |
mp-1219300 | mp-1219300 | ScCoNiSn | # generated using pymatgen
data_ScCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41480280
_cell_length_b 4.41480280
_cell_length_c 4.41480280
_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_ScCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24347399
_cell_length_b 6.24347399
_cell_length_c 6.24347399
_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
],
[
1.2744437924995569,
0.9011678479175381,
2.2074014
],
[
3.82333137749867,
2.7035035437526145,
6.6222042
],
[
2.5488875849991137,
1.8023356958350762,
4.4148028
]
] | [
[
3.823331377498671,
0,
2.2074013999999997
],
[
1.2744437924995562,
3.6046713916701525,
2.2074013999999997
],
[
0,
0,
4.4148028
]
] | [
21,
27,
28,
50
] | [
1,
1,
1
] | -0.448042 | 0 | 0.032642 | 216 | 216 | [
"Co",
"Ni",
"Sc",
"Sn"
] |
mp-3211 | mp-3211 | Nd2SO2 | # generated using pymatgen
data_Nd2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98280722
_cell_length_b 3.98280722
_cell_length_c 6.84917400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998696
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98280722
_cell_length_b 3.98280722
_cell_length_c 6.84917400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.337863668575061e-17,
2.2994746695222346,
1.9208987925179994
],
[
1.9914040025047042,
1.149737334761117,
4.928275207482001
],
[
0,
0,
0
],
[
1.9914040025047042,
1.149737334761117,
2.538434018706001
],
[
-7.337863668575061e-17,
2.29947466952... | [
[
3.9828080050094083,
0,
1.1282376837122276e-15
],
[
-1.9914040025047044,
3.4492120042833516,
2.4387660567969843e-16
],
[
0,
0,
6.849174
]
] | [
60,
60,
16,
8,
8
] | [
1,
1,
1
] | -3.451995 | 3.016 | 0 | 164 | 164 | [
"Nd",
"S",
"O"
] |
mp-1223859 | mp-1223859 | In2GaAs3 | # generated using pymatgen
data_In2GaAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55225286
_cell_length_b 9.55225286
_cell_length_c 9.55225286
_cell_angle_alpha 154.10593642
_cell_angle_beta 154.10593642
_cell_angle_gamma 36.94564636
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In2GaAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28036800
_cell_length_b 4.28036800
_cell_length_c 18.12012799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3305491801821188,
1.4028313949601867,
5.787647314077534
],
[
2.6205286927648177,
2.762889171147579,
1.8465710813048026
],
[
0,
0,
0
],
[
0.8775330002859345,
3.1242904245808236,
3.8171091976329565
],
[
2.3839830068849377,
0.31440775972698354... | [
[
4.171550808848536,
0,
-0.9590172321924059
],
[
-0.2204729359015992,
4.165720566107765,
-0.9590172324252556
],
[
0,
0,
9.55225286
]
] | [
49,
49,
31,
33,
33,
33
] | [
1,
1,
1
] | -0.246431 | 0 | 0.023516 | 119 | 119 | [
"As",
"Ga",
"In"
] |
mp-3118 | mp-3118 | Mg3TeO6 | # generated using pymatgen
data_Mg3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11674984
_cell_length_b 6.11674984
_cell_length_c 6.11675072
_cell_angle_alpha 90.66936184
_cell_angle_beta 90.66936184
_cell_angle_gamma 90.66936051
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70077237
_cell_length_b 8.70077237
_cell_length_c 10.47002216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.366039949739535,
1.5173744092551478,
0.3353822458769048
],
[
0.35261975498053993,
3.3837407126644434,
1.4734618483659518
],
[
4.531195611143305,
5.723312943318869,
2.611942613827676
],
[
5.691415372687865,
2.7321644124454822,
4.5003734307618055
],
... | [
[
6.116332430413679,
0,
-0.07145772043612125
],
[
-0.07229730274527418,
6.115905125109926,
-0.07145772043612125
],
[
0,
0,
6.11675072
]
] | [
12,
12,
12,
12,
12,
12,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.548897 | 3.2862 | 0 | 148 | 148 | [
"Mg",
"O",
"Te"
] |
mp-9075 | mp-9075 | CdCuF4 | # generated using pymatgen
data_CdCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47977688
_cell_length_b 6.47977688
_cell_length_c 6.47977688
_cell_angle_alpha 130.33116193
_cell_angle_beta 130.33116193
_cell_angle_gamma 72.87790028
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44297800
_cell_length_b 5.44297800
_cell_length_c 10.42583400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.97041911902137,
1.2062534987870182,
2.0968703212078026
],
[
2.91125735706411,
3.618760496361054,
-0.18916591637659252
],
[
2.4698202278923787,
2.6255237393757487e-17,
-1.1430181189721191
],
[
-0.5289819898496387,
2.4125069975740367,
-1.1430181186122752... | [
[
4.939640455784757,
0,
-2.2860362379442383
],
[
-1.0579639796992775,
4.8250139951480735,
-2.2860362372245504
],
[
0,
0,
6.47977688
]
] | [
48,
48,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.155965 | 0.7622 | 0 | 140 | 140 | [
"Cd",
"Cu",
"F"
] |
mp-1216783 | mp-1216783 | U2Fe3Si | # generated using pymatgen
data_U2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15099489
_cell_length_b 5.12385000
_cell_length_c 7.44717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.17417213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15099489
_cell_length_b 5.15099489
_cell_length_c 7.44717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.352642650463072e-10,
2.9725888439504,
3.2323100894399994
],
[
2.5619250003700595,
1.4961121580766534,
4.21485991056
],
[
2.5619250003700595,
1.4961121580766534,
6.95589508944
],
[
7.352642650463072e-10,
2.9725888439504,
0.49127491055999967
],
[
... | [
[
5.12385,
0,
3.137453250905583e-16
],
[
-2.561924998894675,
4.468701002027052,
3.1540747015581856e-16
],
[
0,
0,
7.44717
]
] | [
92,
92,
92,
92,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.370705 | 0 | 0 | 194 | 194 | [
"Fe",
"Si",
"U"
] |
mp-865748 | mp-865748 | YbGaAu2 | # generated using pymatgen
data_YbGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84238037
_cell_length_b 4.84238037
_cell_length_c 4.84238037
_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_YbGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84815999
_cell_length_b 6.84815999
_cell_length_c 6.84815999
_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
],
[
2.7957496101380603,
1.9768935078282683,
4.842380369999999
],
[
4.19362441520709,
2.965340261742403,
7.263570554999999
],
[
1.3978748050690297,
0.9884467539141344,
2.4211901849999995
]
] | [
[
4.19362441520709,
0,
2.4211901849999995
],
[
1.3978748050690293,
3.9537870156565376,
2.4211901849999995
],
[
0,
0,
4.84238037
]
] | [
70,
31,
79,
79
] | [
1,
1,
1
] | -0.649622 | 0 | 0.044598 | 225 | 225 | [
"Au",
"Ga",
"Yb"
] |
mp-1104152 | mp-1104152 | Tb2FeC4 | # generated using pymatgen
data_Tb2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04999500
_cell_length_b 6.62853580
_cell_length_c 6.62853580
_cell_angle_alpha 68.83048753
_cell_angle_beta 67.60880325
_cell_angle_gamma 67.60880325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04999500
_cell_length_b 7.49271801
_cell_length_c 9.70086001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3537529644893254,
1.1727703775498637,
5.116715522937239
],
[
3.060186008833361,
4.757110736403324,
5.8292590597572955
],
[
1.569971140104567,
3.044982092252734,
2.8178455667092
],
[
4.8439678332181195,
2.8848990217004533,
8.128129015985335
],
[
... | [
[
4.669248468217921,
0,
1.9236861079889314
],
[
1.7446905051047656,
5.929881113953187,
2.3937526747056035
],
[
0,
0,
6.6285358
]
] | [
65,
65,
65,
65,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.280413 | 0 | 0 | 72 | 72 | [
"C",
"Fe",
"Tb"
] |
mp-12018 | mp-12018 | NdAl4Ge2Au | # generated using pymatgen
data_NdAl4Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79187841
_cell_length_b 10.79187841
_cell_length_c 10.79187822
_cell_angle_alpha 22.85373177
_cell_angle_beta 22.85373177
_cell_angle_gamma 22.85372952
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NdAl4Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27610819
_cell_length_b 4.27610819
_cell_length_c 31.51708170
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.1007037981980328,
1.8389583615246508,
6.243108545448283
],
[
5.68803647134361,
3.3734477429651113,
4.234228580205919
],
[
4.290611283571721,
2.544665988593182,
11.14795177332249
],
[
0.5133711250524555,
0.3044689800841903,
8.251988510690651
],
[
... | [
[
4.191349043766712,
0,
0.8471694354482842
],
[
2.010058552629354,
3.677916723049302,
0.8471694354482842
],
[
0,
0,
10.79187822
]
] | [
60,
13,
13,
13,
13,
32,
32,
79
] | [
1,
1,
1
] | -0.444478 | 0 | 0 | 166 | 166 | [
"Al",
"Au",
"Ge",
"Nd"
] |
mp-27924 | mp-27924 | TbBr | # generated using pymatgen
data_TbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00252166
_cell_length_b 11.00252166
_cell_length_c 11.00252105
_cell_angle_alpha 20.08944386
_cell_angle_beta 20.08944386
_cell_angle_gamma 20.08944656
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83804969
_cell_length_b 3.83804969
_cell_length_c 32.33121451
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.916987006813249,
2.8982107980894596,
5.248660111379925
],
[
0.6925539232221734,
0.40821081197905934,
7.092700426699257
],
[
3.3806627655179375,
1.9926579667887234,
2.919474091735813
],
[
2.228878164517485,
1.3137636432797952,
9.421886446343366
]
] | [
[
3.779219533121673,
0,
0.6694197440395907
],
[
1.8303213969137497,
3.3064216100685186,
0.6694197440395907
],
[
0,
0,
11.00252105
]
] | [
65,
65,
35,
35
] | [
1,
1,
1
] | -1.492391 | 0 | 0.010312 | 166 | 166 | [
"Br",
"Tb"
] |
mp-143 | mp-143 | Tm | # generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56264519
_cell_length_b 3.56264519
_cell_length_c 5.51315500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998487
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm
... | # generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56264519
_cell_length_b 3.56264519
_cell_length_c 5.51315500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm
... | [
[
1.781323002370416,
1.0284470013383273,
4.134866250000001
],
[
-8.092674590808787e-18,
2.0568940026766547,
1.3782887500000005
]
] | [
[
3.5626460047408335,
0,
1.009215475920468e-15
],
[
-1.7813230023704172,
3.0853410040149822,
2.181491014215607e-16
],
[
0,
0,
5.513155
]
] | [
69,
69
] | [
1,
1,
1
] | 0.003588 | 0 | 0.003588 | 194 | 194 | [
"Tm"
] |
mp-1205671 | mp-1205671 | Ba2TaFeO6 | # generated using pymatgen
data_Ba2TaFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79980013
_cell_length_b 5.79980013
_cell_length_c 10.04554850
_cell_angle_alpha 73.22134512
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2TaFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20215600
_cell_length_b 8.20215600
_cell_length_c 8.20215600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0096156116632484,
0.6182607712188529,
6.697032333178655
],
[
5.048078058316243,
3.091303856094265,
3.348516166161765
],
[
3.028846834989746,
1.8547823136565593,
10.045548499625463
],
[
7.06730928164274,
4.327825398531971,
6.697032332608573
],
[
... | [
[
5.552885864108269,
0,
1.6742580828936149
],
[
2.524039029197719,
4.946086169750824,
1.6742580829831097
],
[
0,
0,
10.045548499910504
]
] | [
56,
56,
56,
56,
73,
73,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.007131 | 1.8623 | 0 | 225 | 225 | [
"Ba",
"Fe",
"O",
"Ta"
] |
mp-571266 | mp-571266 | GaCl3 | # generated using pymatgen
data_GaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11695200
_cell_length_b 7.17430216
_cell_length_c 7.29194265
_cell_angle_alpha 91.93479228
_cell_angle_beta 116.13160622
_cell_angle_gamma 116.90915878
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11695200
_cell_length_b 7.17430216
_cell_length_c 7.29194265
_cell_angle_alpha 91.93479228
_cell_angle_beta 116.13160622
_cell_angle_gamma 116.90915878
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.780937055878989,
5.190591538056283,
2.562509567120951
],
[
-0.12687120814343059,
0.9297467024541858,
1.3526626490427458
],
[
1.5639802783243901,
1.0502745234245585,
2.649546558639889
],
[
2.1080980396682922,
4.80617309316982,
-2.523558198361555
],
... | [
[
6.389491003035151,
0,
-3.1345510830798164
],
[
-3.735425155299593,
6.120338240510469,
-0.24221935075648574
],
[
0,
0,
7.29194265
]
] | [
31,
31,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.566395 | 4.3149 | 0.001482 | 2 | 2 | [
"Cl",
"Ga"
] |
mp-1206287 | mp-1206287 | LuIn2 | # generated using pymatgen
data_LuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38476479
_cell_length_b 7.38476479
_cell_length_c 4.58087400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.33877750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64501200
_cell_length_b 14.02008800
_cell_length_c 4.58087400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.290437,
0.6860097165142224,
2.0705902574711446
],
[
2.2904370000000003,
3.723303163601873,
3.853319847254115
],
[
4.580874,
1.4336792643439882,
4.327289024670128
],
[
4.580874000000001,
2.9756336157721073,
1.596621080055132
],
[
2.2904370000000... | [
[
4.580874,
0,
2.804976340698666e-16
],
[
7.090715912025617e-16,
4.4093128801160955,
-1.4608546852747393
],
[
0,
0,
7.384764789999999
]
] | [
71,
71,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.358662 | 0 | 0 | 65 | 65 | [
"In",
"Lu"
] |
mp-1105700 | mp-1105700 | TePb2O5 | # generated using pymatgen
data_TePb2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29404956
_cell_length_b 7.29404956
_cell_length_c 7.67452622
_cell_angle_alpha 58.80942877
_cell_angle_beta 58.80942877
_cell_angle_gamma 47.14833797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TePb2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.37062200
_cell_length_b 5.83430400
_cell_length_c 7.67452622
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.40527449
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8780102743125858,
3.1339733727297725,
5.32396713169903
],
[
0,
0,
0
],
[
3.90068451203446,
1.1754405890695196,
5.812635796345832
],
[
2.4278954429177304,
1.9585327836602535,
1.8656581491405437
],
[
3.211350635501151,
5.092506156390026,
... | [
[
5.3560145989104395,
0,
2.313484557410815
],
[
1.7560205486251717,
6.267946745459545,
3.291260307636795
],
[
0,
0,
7.356673955761266
]
] | [
52,
52,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.5676 | 2.1699 | 0 | 15 | 15 | [
"O",
"Pb",
"Te"
] |
mp-1113884 | mp-1113884 | Rb2HgPdF6 | # generated using pymatgen
data_Rb2HgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37219741
_cell_length_b 6.37219741
_cell_length_c 6.37219741
_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_Rb2HgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01164800
_cell_length_b 9.01164800
_cell_length_c 9.01164800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8394949449964653,
1.3007193495653784,
3.186098705
],
[
5.518484834989403,
3.9021580486961334,
9.558296115000001
],
[
3.6789898899929354,
2.601438699130756,
6.37219741
],
[
0,
0,
0
],
[
2.732201841803252,
3.940399197573356,
4.73231240653... | [
[
5.518484834989404,
0,
3.186098705000001
],
[
1.8394949449964666,
5.202877398261511,
3.1860987050000005
],
[
0,
0,
6.372197409999999
]
] | [
37,
37,
80,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.153156 | 0 | 0.047239 | 225 | 225 | [
"F",
"Hg",
"Pd",
"Rb"
] |
mp-21178 | mp-21178 | U2Co3Si5 | # generated using pymatgen
data_U2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82942973
_cell_length_b 7.82942973
_cell_length_c 7.82942973
_cell_angle_alpha 138.28321208
_cell_angle_beta 104.37254099
_cell_angle_gamma 90.30545099
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57548600
_cell_length_b 9.60039000
_cell_length_c 11.04293200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.649178632762305,
4.340590127142004,
3.4572851571741547
],
[
2.8036434422359586,
2.90461871538794,
8.300814850111214
],
[
6.456277464198596,
6.288884746569046,
6.544059806344473
],
[
0.9965446107996685,
0.9563240959608975,
5.214040200940896
],
[
... | [
[
5.210086923718596,
0,
1.9852048759460683
],
[
2.242735151279667,
7.245208842529944,
1.9434654013767139
],
[
0,
0,
7.829429729962586
]
] | [
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.506494 | 0 | 0.012387 | 72 | 72 | [
"Co",
"Si",
"U"
] |
mp-7657 | mp-7657 | K3SiTe3 | # generated using pymatgen
data_K3SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50561201
_cell_length_b 8.50561201
_cell_length_c 8.98214734
_cell_angle_alpha 74.67172532
_cell_angle_beta 74.67172532
_cell_angle_gamma 109.72442493
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79072000
_cell_length_b 13.91127401
_cell_length_c 8.98214734
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.34209584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.6600741769195366,
5.8545331379581915,
-0.6594422595225554
],
[
-1.7963983683370799,
3.687198096711293,
-1.1242250726649685
],
[
0.44116798534050833,
4.852485434403543,
2.242623524670063
],
[
4.169077860382551,
2.521910759019043,
2.242623524670063
],
... | [
[
8.203042582397218,
0,
-2.2484501453299375
],
[
-3.5927967366741598,
7.374396193422586,
-2.2484501453299375
],
[
0,
0,
8.98214734
]
] | [
19,
19,
19,
19,
19,
19,
14,
14,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.998835 | 1.9176 | 0 | 12 | 12 | [
"K",
"Si",
"Te"
] |
mp-752721 | mp-752721 | LiCu2F5 | # generated using pymatgen
data_LiCu2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57130797
_cell_length_b 5.57130797
_cell_length_c 9.88937300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.31666168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCu2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87337000
_cell_length_b 10.44772199
_cell_length_c 9.88937300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9366849987664023,
3.1865552079458497,
7.417029750000002
],
[
-6.919356421000132e-16,
2.0373057886866905,
2.4723432500000007
],
[
1.9366849987664023,
3.824409531078669,
0.6830886612290018
],
[
1.9366849987664023,
3.824409531078669,
4.261597838771001
]... | [
[
3.873369997532805,
0,
1.0972364193002383e-15
],
[
-1.9366849987664025,
5.223860996632539,
3.4114422362623195e-16
],
[
0,
0,
9.889373
]
] | [
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.116053 | 0 | 0.035138 | 63 | 63 | [
"Cu",
"F",
"Li"
] |
mp-1216204 | mp-1216204 | Zr2Ga3Co | # generated using pymatgen
data_Zr2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38642409
_cell_length_b 7.76735215
_cell_length_c 7.86472320
_cell_angle_alpha 83.11788739
_cell_angle_beta 114.84302087
_cell_angle_gamma 66.65842388
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38642409
_cell_length_b 7.76735215
_cell_length_c 7.77404663
_cell_angle_alpha 63.46689089
_cell_angle_beta 66.64220540
_cell_angle_gamma 66.65842388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7458542716854324,
3.1488070080369015,
10.522046484271451
],
[
6.492018091630026,
3.5097125982572233,
4.456604420647477
],
[
5.466362528383385,
0.31225529966118143,
6.59887300683793
],
[
4.673764646170752,
6.492181691050895,
8.160943260254625
],
[
... | [
[
5.8630369977476615,
0,
2.5320366941208445
],
[
1.853764304659413,
6.697451894154847,
3.4697918453938814
],
[
0,
0,
7.7740466307444205
]
] | [
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27
] | [
1,
1,
1
] | -0.503028 | 0 | 0.071007 | 1 | 1 | [
"Co",
"Ga",
"Zr"
] |
mp-30210 | mp-30210 | La5Sn3Cl | # generated using pymatgen
data_La5Sn3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67331119
_cell_length_b 9.67331119
_cell_length_c 6.93083500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999449
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5Sn3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67331119
_cell_length_b 9.67331119
_cell_length_c 6.93083500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0691065854258996e-15,
2.7924445647939997,
4.836655326457199
],
[
3.4654175000000023,
5.584889129588,
-5.370856001732059e-7
],
[
3.465417500000001,
2.7924445647939997,
4.8366553264572
],
[
2.1382131708517993e-15,
5.584889129588,
-5.370856001732059e-7
... | [
[
6.930835,
0,
4.2439124490842227e-16
],
[
3.2073197562776993e-15,
8.377333694382001,
-4.8366564006284
],
[
0,
0,
9.67331119
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
17,
17
] | [
1,
1,
1
] | -1.109571 | 0 | 0 | 193 | 193 | [
"Cl",
"La",
"Sn"
] |
mp-998154 | mp-998154 | TlAgBr3 | # generated using pymatgen
data_TlAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40856411
_cell_length_b 5.40856411
_cell_length_c 5.40652560
_cell_angle_alpha 89.88538659
_cell_angle_beta 89.88538659
_cell_angle_gamma 89.90345912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65530600
_cell_length_b 7.64241800
_cell_length_c 5.40652560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.16195156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.018523204442648506,
5.395873425010735,
5.40499917955379
],
[
2.628058298500407,
2.696522377818556,
2.7063214719273767
],
[
2.6122873270758733,
2.674780024315756,
5.417669326823991
],
[
5.330652909599066,
2.7382438989430837,
2.753519495071298
],
[
... | [
[
5.406514782828225,
0,
0.010815105881620185
],
[
0.010800975444321612,
5.4085456474627405,
0.00911318941959993
],
[
0,
0,
5.408564110000001
]
] | [
81,
47,
35,
35,
35
] | [
1,
1,
1
] | -0.81754 | 0 | 0.043463 | 8 | 8 | [
"Ag",
"Br",
"Tl"
] |
mp-12488 | mp-12488 | CsErCdTe3 | # generated using pymatgen
data_CsErCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97781278
_cell_length_b 8.97781278
_cell_length_c 11.84082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.79105074
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsErCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52742000
_cell_length_b 17.37546999
_cell_length_c 11.84082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
9.502600149225325e-16,
4.3248587336052084,
2.9602067500000007
],
[
2.263709999052593,
4.3628762619457415,
8.880620250000002
],
[
0,
0,
5.9204135
],
[
0,
0,
0
],
[
1.929032481674573e-15,
8.03427832012559,
8.880620250000002
],
[
2.2... | [
[
4.527419998105184,
0,
1.2825137052627133e-15
],
[
-2.26370999905259,
8.68773499555095,
5.497324842185601e-16
],
[
0,
0,
11.840827
]
] | [
55,
55,
68,
68,
48,
48,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.278232 | 1.5492 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Er",
"Te"
] |
mp-1213075 | mp-1213075 | CuPdF6 | # generated using pymatgen
data_CuPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94373200
_cell_length_b 4.98946007
_cell_length_c 9.61216091
_cell_angle_alpha 75.60316005
_cell_angle_beta 75.83879493
_cell_angle_gamma 60.86583705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94373200
_cell_length_b 4.98946007
_cell_length_c 9.61216091
_cell_angle_alpha 75.60316005
_cell_angle_beta 75.83879493
_cell_angle_gamma 60.86583705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.492881871571429,
2.1534675235490437,
6.031105603614446
],
[
0,
0,
0
],
[
1.7187191480415973,
1.1961435359553163,
3.027126367700588
],
[
5.267044595101261,
3.110791511142771,
9.035084839528304
],
[
2.219578942545468,
2.3373478084498496,
... | [
[
4.79349804110923,
0,
1.2094885769224821
],
[
2.192265702033628,
4.306935047098087,
1.2405617203064092
],
[
0,
0,
9.61216091
]
] | [
29,
29,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.686089 | 0 | 0 | 2 | 2 | [
"Cu",
"F",
"Pd"
] |
mp-9236 | mp-9236 | U2Si4Mo3 | # generated using pymatgen
data_U2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90538500
_cell_length_b 6.74433600
_cell_length_c 6.89575955
_cell_angle_alpha 70.16677680
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74433600
_cell_length_b 6.90538500
_cell_length_c 6.89575955
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.83322320
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3185638903038153,
1.2062597095746568,
2.319000917625
],
[
4.458323109125166,
5.280472292138938,
5.771693417625001
],
[
1.0861551091251653,
5.280472292138939,
4.586384082375
],
[
-0.05360410969618533,
1.2062597095746568,
1.1336915823749991
],
[
... | [
[
6.7443360000000006,
0,
4.129714747387132e-16
],
[
-2.3396170005710206,
6.4867320017135945,
4.2224349302986465e-16
],
[
0,
0,
6.905385
]
] | [
92,
92,
92,
92,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.402879 | 0 | 0 | 14 | 14 | [
"Mo",
"Si",
"U"
] |
mp-9259 | mp-9259 | Ba2Mg(BO3)2 | # generated using pymatgen
data_Ba2Mg(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44115236
_cell_length_b 6.44115236
_cell_length_c 6.44115267
_cell_angle_alpha 49.63455804
_cell_angle_beta 49.63455804
_cell_angle_gamma 49.63455800
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2Mg(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40703607
_cell_length_b 5.40703607
_cell_length_c 16.90230421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.305450367099526,
3.501874260139009,
7.850499227238835
],
[
1.5313644851186432,
1.010780518574476,
3.129599379802029
],
[
0,
0,
0
],
[
2.8005576310992764,
1.848514264349626,
6.826140444065822
],
[
4.036257221118892,
2.6641405143638583,
4... | [
[
4.907701314566414,
0,
2.269472968520432
],
[
1.9291135376517548,
4.512654778713484,
2.269472968520432
],
[
0,
0,
6.44115267
]
] | [
56,
56,
12,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.129791 | 4.537 | 0 | 166 | 166 | [
"B",
"Ba",
"Mg",
"O"
] |
mp-753119 | mp-753119 | Cs(WO3)3 | # generated using pymatgen
data_Cs(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54474626
_cell_length_b 7.54474626
_cell_length_c 3.88745900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000227
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54474626
_cell_length_b 7.54474626
_cell_length_c 3.88745900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9437295000000026,
6.533941776810074,
2.588680741130863e-7
],
[
1.9437295000000014,
3.2669708884050372,
-1.8861864355659625
],
[
1.9437295000000014,
3.2669708884050372,
1.8861866944340373
],
[
3.887459000000003,
6.53394177681007... | [
[
3.887459,
0,
2.3803821105832854e-16
],
[
2.5015644967306188e-15,
6.5339417768100745,
-3.772372871131926
],
[
0,
0,
7.54474626
]
] | [
55,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.246107 | 0 | 0 | 191 | 191 | [
"Cs",
"O",
"W"
] |
mp-1102925 | mp-1102925 | NbFeSi | # generated using pymatgen
data_NbFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93948716
_cell_length_b 4.93948716
_cell_length_c 4.95402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.19419902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60507400
_cell_length_b 9.19769401
_cell_length_c 4.95402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8025370014210242,
1.9358294599918697,
1.2385050000000009
],
[
1.1460525995852373e-16,
2.6630175435855445,
3.7155150000000003
],
[
0,
0,
2.47701
],
[
0,
0,
0
],
[
1.8025370014210245,
0.7646135005087877,
3.7155150000000003
],
[
4.... | [
[
3.6050740028420485,
0,
1.0212343496000564e-15
],
[
-1.802537001421024,
4.598847003577414,
3.0245635699617244e-16
],
[
0,
0,
4.95402
]
] | [
41,
41,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.544285 | 0 | 0.036724 | 63 | 63 | [
"Fe",
"Nb",
"Si"
] |
mp-1212911 | mp-1212911 | Dy5(GeSb)2 | # generated using pymatgen
data_Dy5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54373203
_cell_length_b 8.54373203
_cell_length_c 7.93404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.88995953
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90466400
_cell_length_b 15.14918199
_cell_length_c 7.93404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.2581121768569438,
2.66706788851,
6.221403931306557
],
[
6.749902182159724,
5.26697411149,
-1.3343709107240078
],
[
3.245895002651392,
6.63408888851,
0.493978593984718
],
[
5.55654245703457,
1.29995311149,
-0.7116899199053578
],
[
3.762119356365... | [
[
7.008014359016665,
0,
-3.6566990094174536
],
[
3.037602485717177e-15,
7.934042,
4.858199569800333e-16
],
[
0,
0,
8.54373203
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.012326 | 0 | 0 | 64 | 64 | [
"Dy",
"Ge",
"Sb"
] |
mp-1186475 | mp-1186475 | Pm2MgGe | # generated using pymatgen
data_Pm2MgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26476354
_cell_length_b 5.26476354
_cell_length_c 5.26476354
_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_Pm2MgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44550000
_cell_length_b 7.44550000
_cell_length_c 7.44550000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.559418970558092,
3.223996072352212,
7.89714531
],
[
1.519806323519365,
1.0746653574507365,
2.6323817700000007
],
[
0,
0,
0
],
[
3.039612647038729,
2.149330714901474,
5.264763540000001
]
] | [
[
4.559418970558091,
0,
2.6323817699999994
],
[
1.519806323519363,
4.29866142980295,
2.63238177
],
[
0,
0,
5.26476354
]
] | [
61,
61,
12,
32
] | [
1,
1,
1
] | -0.377367 | 0 | 0 | 225 | 225 | [
"Ge",
"Mg",
"Pm"
] |
mp-998365 | mp-998365 | NiAgF3 | # generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00395400
_cell_length_b 4.00395400
_cell_length_c 4.00395400
_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_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00395400
_cell_length_b 4.00395400
_cell_length_c 4.00395400
_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
],
[
2.001977,
2.001977,
2.0019770000000006
],
[
2.001977,
0,
1.2258573625083105e-16
],
[
-1.2258573625083105e-16,
2.001977,
1.2258573625083105e-16
],
[
0,
0,
2.001977
]
] | [
[
4.003954,
0,
2.451714725016621e-16
],
[
-2.451714725016621e-16,
4.003954,
2.451714725016621e-16
],
[
0,
0,
4.003954
]
] | [
28,
47,
9,
9,
9
] | [
1,
1,
1
] | -1.833497 | 1.9448 | 0.051729 | 221 | 221 | [
"Ag",
"F",
"Ni"
] |
mp-3167 | mp-3167 | Hg2GeSe4 | # generated using pymatgen
data_Hg2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15338443
_cell_length_b 7.15338443
_cell_length_c 7.15338443
_cell_angle_alpha 131.92466774
_cell_angle_beta 131.92466774
_cell_angle_gamma 70.34803205
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hg2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82767800
_cell_length_b 5.82767800
_cell_length_c 11.69444199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1317609516360774,
2.607957798703557,
-2.3738295602872705
],
[
0.5364967465910755,
3.911936698055335,
1.2028626547344872
],
[
3.727025156681079,
1.3039788993517785,
1.2028626546909726
],
[
0.9479422048451466,
4.8335055294676135,
-1.3388678428897287
],... | [
[
5.322289361726082,
0,
-2.373829560330785
],
[
-1.0587674584539266,
5.215915597407114,
-2.3738295602437556
],
[
0,
0,
7.15338443
]
] | [
80,
80,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.504101 | 0.6279 | 0 | 82 | 82 | [
"Ge",
"Hg",
"Se"
] |
mp-3770 | mp-3770 | Li2Ce2Ge3 | # generated using pymatgen
data_Li2Ce2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59382009
_cell_length_b 9.59382009
_cell_length_c 6.88055800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.18074302
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Ce2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44983200
_cell_length_b 18.66452600
_cell_length_c 6.88055800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9910131243837177,
0.429532594266,
2.9517866281396183
],
[
1.3375027473268106,
6.451025405734,
5.61006680833298
],
[
1.3375027473268102,
3.869811594265999,
5.61006680833298
],
[
2.991013124383718,
3.0107464057339994,
2.951786628139619
],
[
0.677... | [
[
4.328515871710527,
0,
-1.0319666535274008
],
[
1.1064781162213777e-15,
6.880558,
4.213126665523857e-16
],
[
0,
0,
9.59382009
]
] | [
3,
3,
3,
3,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.632959 | 0 | 0.041152 | 63 | 63 | [
"Ce",
"Ge",
"Li"
] |
mp-1189362 | mp-1189362 | Dy2Ga5Cu12 | # generated using pymatgen
data_Dy2Ga5Cu12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55423837
_cell_length_b 6.55423837
_cell_length_c 6.55423769
_cell_angle_alpha 83.31953901
_cell_angle_beta 83.31953901
_cell_angle_gamma 83.31953554
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2Ga5Cu12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71328192
_cell_length_b 8.71328192
_cell_length_c 12.60390792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4942390428507175,
2.2465478652769413,
2.803432815608417
],
[
4.693873301277347,
4.2277467651267875,
5.275740704495378
],
[
0,
0,
3.277118845
],
[
0.33918738479715177,
3.2371473152018644,
6.935471647525948
],
[
3.933243556861184,
6.474294630... | [
[
6.5097375745337605,
0,
0.762467915051897
],
[
0.6783747695943035,
6.474294630403729,
0.7624679150518969
],
[
0,
0,
6.55423769
]
] | [
66,
66,
31,
31,
31,
31,
31,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.213254 | 0 | 0.015348 | 166 | 166 | [
"Cu",
"Dy",
"Ga"
] |
mp-22007 | mp-22007 | CsIn5S8 | # generated using pymatgen
data_CsIn5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87440626
_cell_length_b 9.87440626
_cell_length_c 9.46527776
_cell_angle_alpha 78.37594019
_cell_angle_beta 78.37594019
_cell_angle_gamma 22.97749965
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsIn5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.35312200
_cell_length_b 3.93348000
_cell_length_c 9.46527776
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.86514364
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7335218459448456,
4.631522501110011,
-1.3453023178095842
],
[
0,
0,
0
],
[
1.3213767384195152,
0.640558087993519,
6.501308059737697
],
[
2.145666953470176,
8.622486914226503,
0.6824935646431324
],
[
0.8608538561008099,
6.114434112470411,
... | [
[
3.8546681338910385,
0,
-0.7834529235730576
],
[
-0.38762444200134744,
9.263045002220021,
-1.9071517120461108
],
[
0,
0,
9.87440626
]
] | [
55,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.943017 | 1.5399 | 0 | 12 | 12 | [
"Cs",
"In",
"S"
] |
mp-1186551 | mp-1186551 | PmEr3 | # generated using pymatgen
data_PmEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00440300
_cell_length_b 5.00440300
_cell_length_c 5.00440300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00440300
_cell_length_b 5.00440300
_cell_length_c 5.00440300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.5321565288983529e-16,
2.5022015,
2.5022015
],
[
2.5022015,
0,
2.5022015
],
[
2.5022015,
2.5022015,
3.0643130577967057e-16
]
] | [
[
5.004403,
0,
3.0643130577967057e-16
],
[
-3.0643130577967057e-16,
5.004403,
3.0643130577967057e-16
],
[
0,
0,
5.004403
]
] | [
61,
68,
68,
68
] | [
1,
1,
1
] | 0.024938 | 0 | 0.024938 | 221 | 221 | [
"Er",
"Pm"
] |
mp-1364 | mp-1364 | YNi | # generated using pymatgen
data_YNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13124500
_cell_length_b 5.48143100
_cell_length_c 7.14549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi... | # generated using pymatgen
data_YNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13124500
_cell_length_b 5.48143100
_cell_length_c 7.14549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi... | [
[
3.0984337499999994,
4.757640925035999,
5.861016134022001
],
[
1.0328112499999997,
2.016925425036,
4.857230865978
],
[
1.03281125,
0.7237900749639999,
1.2844818659780002
],
[
3.09843375,
3.464505574964,
2.2882671340220004
],
[
3.09843375,
2.06... | [
[
4.131245,
0,
2.5296579828717537e-16
],
[
-3.3564084644485373e-16,
5.481431,
3.3564084644485373e-16
],
[
0,
0,
7.145498
]
] | [
39,
39,
39,
39,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.431825 | 0 | 0 | 62 | 62 | [
"Y",
"Ni"
] |
mp-21360 | mp-21360 | NdInCu2 | # generated using pymatgen
data_NdInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79399306
_cell_length_b 4.79399306
_cell_length_c 4.79399306
_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_NdInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77973000
_cell_length_b 6.77973000
_cell_length_c 6.77973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.767813183684198,
1.957139471240623,
4.793993059999999
],
[
0,
0,
0
],
[
1.3839065918420987,
0.9785697356203106,
2.396996529999999
],
[
4.151719775526297,
2.9357092068609343,
7.190989589999999
]
] | [
[
4.151719775526297,
0,
2.3969965299999996
],
[
1.3839065918420987,
3.914278942481246,
2.39699653
],
[
0,
0,
4.79399306
]
] | [
60,
49,
29,
29
] | [
1,
1,
1
] | -0.287779 | 0 | 0.016717 | 225 | 225 | [
"Cu",
"In",
"Nd"
] |
mp-8768 | mp-8768 | K2CoSe2 | # generated using pymatgen
data_K2CoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13370581
_cell_length_b 8.13370581
_cell_length_c 8.13370581
_cell_angle_alpha 134.92734995
_cell_angle_beta 128.73360274
_cell_angle_gamma 70.61526221
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2CoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23479600
_cell_length_b 7.03741600
_cell_length_c 13.27519400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.697083457768658,
1.1391695445475667,
3.1857452761611516
],
[
-0.20170878429555342,
5.078597547933093,
-0.4860880511807425
],
[
3.1138151249508055,
2.9318326282819434,
-0.6297507183146515
],
[
1.3815595485222993,
3.2859344641987165,
3.3294079432950605
... | [
[
5.7586865821018085,
0,
-2.3896045702281627
],
[
-1.263311908628704,
6.217767092480659,
-3.0444440147914276
],
[
0,
0,
8.13370581
]
] | [
19,
19,
19,
19,
27,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.920272 | 0 | 0.040881 | 72 | 72 | [
"Co",
"K",
"Se"
] |
mp-1190274 | mp-1190274 | Co3Sn2 | # generated using pymatgen
data_Co3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24707800
_cell_length_b 7.00955800
_cell_length_c 8.17431400
_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_Co3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24707800
_cell_length_b 7.00955800
_cell_length_c 8.17431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9353084999999997,
4.089866806260001,
3.0584849776120007
],
[
3.9353085,
0.58508780626,
1.0286720223880004
],
[
1.3117694999999998,
2.9196911937400003,
5.1158290223880005
],
[
1.3117694999999996,
6.4244701937399995,
7.1456419776120015
],
[
5.200... | [
[
5.247078,
0,
3.212908638788248e-16
],
[
-4.2921163840688616e-16,
7.009558,
4.2921163840688616e-16
],
[
0,
0,
8.174314
]
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.017781 | 0 | 0.068962 | 62 | 62 | [
"Co",
"Sn"
] |
mp-16251 | mp-16251 | Yb(SiAu)2 | # generated using pymatgen
data_Yb(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88161764
_cell_length_b 5.88161764
_cell_length_c 5.88161764
_cell_angle_alpha 136.40305546
_cell_angle_beta 136.40305546
_cell_angle_gamma 63.35781694
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36819600
_cell_length_b 4.36819600
_cell_length_c 10.01056600
_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
],
[
2.095378263195596,
2.4622411465990726,
-0.6423931050742397
],
[
1.311733191033592,
1.541393977904944,
3.2798205643589493
],
[
2.8797026757436677,
1.000907780218224,
1.3187094699570656
],
[
0.5274053713774733,
3.002723340654672,
... | [
[
4.0558513279267645,
0,
-1.6220993502099332
],
[
-0.6487432808056234,
4.003631120872896,
-1.622099349541938
],
[
0,
0,
5.88161764
]
] | [
70,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.524297 | 0 | 0 | 139 | 139 | [
"Au",
"Si",
"Yb"
] |
mp-1183500 | mp-1183500 | CaAcTl2 | # generated using pymatgen
data_CaAcTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72474216
_cell_length_b 5.72474216
_cell_length_c 5.72474216
_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_CaAcTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09600800
_cell_length_b 8.09600800
_cell_length_c 8.09600800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.3051814271171986,
2.3371162001664025,
5.72474216
],
[
1.6525907135585995,
1.1685581000832008,
2.8623710800000004
],
[
4.957772140675798,
3.505674300249604,
8.58711324
]
] | [
[
4.957772140675799,
0,
2.8623710800000004
],
[
1.6525907135586,
4.674232400332805,
2.8623710800000004
],
[
0,
0,
5.72474216
]
] | [
20,
89,
81,
81
] | [
1,
1,
1
] | -0.41537 | 0 | 0 | 225 | 225 | [
"Ac",
"Ca",
"Tl"
] |
mp-1095230 | mp-1095230 | CaSeO4 | # generated using pymatgen
data_CaSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98240176
_cell_length_b 6.98240176
_cell_length_c 6.98240176
_cell_angle_alpha 137.06532355
_cell_angle_beta 137.06532355
_cell_angle_gamma 62.33755806
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11071000
_cell_length_b 5.11071000
_cell_length_c 11.94893401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.383239229099946,
1.1747358923506295,
1.6208303664892767
],
[
0,
0,
0
],
[
0.6373949697799728,
3.5242076770518884,
1.620830366594777
],
[
2.0103170994399595,
2.349471784701259,
-1.870370513457973
],
[
1.138835904374159,
2.0235342629532234,
... | [
[
4.756161358759933,
0,
-1.8703705135634732
],
[
-0.7355271598800142,
4.698943569402518,
-1.8703705133524726
],
[
0,
0,
6.98240176
]
] | [
20,
20,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.09467 | 3.2688 | 0.018705 | 88 | 88 | [
"Ca",
"O",
"Se"
] |
mp-1206255 | mp-1206255 | ErIn5Rh | # generated using pymatgen
data_ErIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67364000
_cell_length_b 4.67364000
_cell_length_c 7.48543700
_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_ErIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67364000
_cell_length_b 4.67364000
_cell_length_c 7.48543700
_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
],
[
-1.4308895665917588e-16,
2.33682,
2.2429812553020003
],
[
-1.4308895665917588e-16,
2.33682,
5.242455744698001
],
[
2.33682,
0,
2.2429812553020003
],
[
2.33682,
0,
5.242455744698001
],
[
2.33682,
2.33682,
2.861... | [
[
4.67364,
0,
2.8617791331835176e-16
],
[
-2.8617791331835176e-16,
4.67364,
2.8617791331835176e-16
],
[
0,
0,
7.485437
]
] | [
68,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.382199 | 0 | 0 | 123 | 123 | [
"Er",
"In",
"Rh"
] |
mp-3239 | mp-3239 | Er(CoSi)2 | # generated using pymatgen
data_Er(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57017918
_cell_length_b 5.57017918
_cell_length_c 5.57017918
_cell_angle_alpha 139.42363907
_cell_angle_beta 139.42363907
_cell_angle_gamma 58.72947508
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86283200
_cell_length_b 3.86283200
_cell_length_c 9.70899800
_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
],
[
2.5936009535036915,
0.8972976653909862,
1.445682849877869
],
[
0.5344353126875493,
2.691892996172959,
1.4456828498633452
],
[
1.9622828385433557,
2.251574675002956,
-0.26207438449586035
],
[
1.1657534276478856,
1.3376159865609898... | [
[
3.623183773911763,
0,
-1.339406740114869
],
[
-0.495147507720522,
3.5891906615639453,
-1.339406740143917
],
[
0,
0,
5.57017918
]
] | [
68,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.80637 | 0 | 0 | 139 | 139 | [
"Er",
"Co",
"Si"
] |
mp-1216447 | mp-1216447 | V4HC3 | # generated using pymatgen
data_V4HC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63052152
_cell_length_b 9.63052152
_cell_length_c 9.63052124
_cell_angle_alpha 17.47375669
_cell_angle_beta 17.47375669
_cell_angle_gamma 17.47376114
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V4HC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92569561
_cell_length_b 2.92569561
_cell_length_c 28.44368831
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7737565893409006,
2.2130873155402564,
4.335667456575736
],
[
0.5297142221915264,
0.310646380666032,
6.183662074219142
],
[
1.6200846217094973,
0.9500847872738193,
8.719125171121439
],
[
2.683386189822929,
1.5736489089324686,
1.8002043596734372
],
[... | [
[
2.891746439685487,
0,
0.44440414539743783
],
[
1.41172437184694,
2.523733696206288,
0.44440414539743783
],
[
0,
0,
9.63052124
]
] | [
23,
23,
23,
23,
1,
6,
6,
6
] | [
1,
1,
1
] | -0.494439 | 0 | 0.007498 | 166 | 166 | [
"C",
"H",
"V"
] |
mp-1030517 | mp-1030517 | TeMoWSeS2 | # generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30389748
_cell_length_b 3.30389748
_cell_length_c 37.62313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998960
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30389748
_cell_length_b 3.30389748
_cell_length_c 37.62313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6519489996796355,
0.9537529997510881,
21.864081772822004
],
[
1.6519489996796355,
0.9537529997510881,
18.042662530879
],
[
0,
0,
34.089304986709
],
[
0,
0,
19.952901862687998
],
[
1.6519489996796355,
0.9537529997510881,
27.0217242063930... | [
[
3.3038979993592714,
0,
9.359181314615646e-16
],
[
-1.651948999679638,
2.8612589992532644,
2.0230537367965032e-16
],
[
0,
0,
37.623133
]
] | [
52,
52,
42,
42,
74,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.90841 | 0 | 0.077249 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te",
"W"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.