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-1222805 | mp-1222805 | LaMnFeSi2 | # generated using pymatgen
data_LaMnFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91695329
_cell_length_b 5.91695329
_cell_length_c 5.91695329
_cell_angle_alpha 140.25158794
_cell_angle_beta 140.25158794
_cell_angle_gamma 57.47149682
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaMnFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02301000
_cell_length_b 4.02301000
_cell_length_c 10.37651801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5750623198133592,
2.8132232983847123,
1.5908294208514269
],
[
2.713957189999134,
0.9377410994615707,
1.5908294210428908
],
[
2.0762363228227647,
2.367845038677638,
-0.17333609978399783
],
[
1.2127831869897292,
1.383119359168644... | [
[
3.7834046250920217,
0,
-1.367647223861377
],
[
-0.49438511527952833,
3.7509643978462828,
-1.3676472242443063
],
[
0,
0,
5.91695329
]
] | [
57,
25,
26,
14,
14
] | [
1,
1,
1
] | -0.542623 | 0 | 0.00888 | 119 | 119 | [
"Fe",
"La",
"Mn",
"Si"
] |
mp-1216694 | mp-1216694 | TmAlFe | # generated using pymatgen
data_TmAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26674389
_cell_length_b 5.34453940
_cell_length_c 8.60749500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.49529240
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34453940
_cell_length_b 9.07639950
_cell_length_c 8.60749500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0527234584947376,
3.0701643172942896,
4.765203914445
],
[
2.676513277699096,
1.525053427132895,
3.667249067235001
],
[
2.676513277699096,
1.525053427132895,
0.636498432765001
],
[
0.0527234584947376,
3.0701643172942896,
8.146038585555
],
[
5.22... | [
[
5.266305482083496,
0,
1.491822927782042e-15
],
[
-2.5547761449528488,
4.605617228128298,
3.2249505234086897e-16
],
[
0,
0,
8.607495
]
] | [
69,
69,
69,
69,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.332994 | 0 | 0 | 38 | 38 | [
"Al",
"Fe",
"Tm"
] |
mp-1429 | mp-1429 | SmCo5 | # generated using pymatgen
data_SmCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96798097
_cell_length_b 4.96798097
_cell_length_c 3.96287000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001285
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96798097
_cell_length_b 4.96798097
_cell_length_c 3.96287000
_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
],
[
5.490674376481793e-16,
1.434132389480353,
2.483990806639788
],
[
3.962870000000001,
2.868264778960706,
6.432795762017695e-7
],
[
1.981435000000001,
2.1511985842205292,
3.7259862099596828
],
[
1.9814350000000005,
2.151198584220529... | [
[
3.96287,
0,
2.4265580304685356e-16
],
[
1.6472023129445375e-15,
4.3023971684410585,
-2.4839895200806352
],
[
0,
0,
4.96798097
]
] | [
62,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.066192 | 0 | 0.016111 | 191 | 191 | [
"Sm",
"Co"
] |
mp-1225050 | mp-1225050 | Er2BPt6 | # generated using pymatgen
data_Er2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30117600
_cell_length_b 4.30117600
_cell_length_c 8.09543800
_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_Er2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30117600
_cell_length_b 4.30117600
_cell_length_c 8.09543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
8.019518982435999
],
[
0,
0,
4.123638017564
],
[
2.150588,
2.150588,
2.0238595000000004
],
[
2.150588,
2.150588,
8.004858144218
],
[
2.150588,
2.150588,
4.138298855782
],
[
2.150588,
0,
2.0238595
],
[
2.15058... | [
[
4.301176,
0,
2.633710710484708e-16
],
[
-2.633710710484708e-16,
4.301176,
2.633710710484708e-16
],
[
0,
0,
8.095438
]
] | [
68,
68,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.951415 | 0 | 0 | 123 | 123 | [
"B",
"Er",
"Pt"
] |
mp-19133 | mp-19133 | YVO4 | # generated using pymatgen
data_YVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02160848
_cell_length_b 6.02160848
_cell_length_c 6.02160848
_cell_angle_alpha 106.23201590
_cell_angle_beta 106.23201590
_cell_angle_gamma 116.16417121
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22830000
_cell_length_b 7.22830000
_cell_length_c 6.36729400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YV... | [
[
0,
0,
0
],
[
3.522312315358665,
1.1944795798120968,
1.3275981227915352
],
[
1.2630516731251138,
2.3889591596241937,
-1.6832061169727468
],
[
-0.9962089691084368,
3.5834387394362905,
1.327598123262971
],
[
-1.620397691720632,
4.421605060590439... | [
[
5.781572957592215,
0,
-1.6832061174441826
],
[
-3.2554696113419874,
4.777918319248387,
-1.6832061165013121
],
[
0,
0,
6.02160848
]
] | [
39,
39,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.191224 | 2.9772 | 0 | 141 | 141 | [
"Y",
"V",
"O"
] |
mp-1106082 | mp-1106082 | LiCeSi2 | # generated using pymatgen
data_LiCeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87028200
_cell_length_b 7.66708600
_cell_length_c 10.48034300
_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_LiCeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87028200
_cell_length_b 7.66708600
_cell_length_c 10.48034300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9675704999999996,
7.6249630295160005,
4.090414990842
],
[
0.9675704999999998,
3.7914200295160003,
1.1497565091580002
],
[
2.9027115,
0.042122970484,
6.389928009158
],
[
2.9027114999999997,
3.875665970484,
9.330586490842
],
[
0.9675704999999999,... | [
[
3.870282,
0,
2.369864231548808e-16
],
[
-4.694736164343742e-16,
7.667086,
4.694736164343742e-16
],
[
0,
0,
10.480343
]
] | [
3,
3,
3,
3,
58,
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.548998 | 0 | 0 | 62 | 62 | [
"Ce",
"Li",
"Si"
] |
mp-976064 | mp-976064 | Ho6CoTe2 | # generated using pymatgen
data_Ho6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37208226
_cell_length_b 8.37208226
_cell_length_c 3.92528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000209
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37208226
_cell_length_b 8.37208226
_cell_length_c 3.92528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9252850000000024,
5.538071350192966,
3.197407254177721
],
[
2.7758791431259077e-15,
7.250435767037212,
-2.2087727098498497
],
[
3.9252850000000006,
1.7123644168442473,
-0.9886340153740502
],
[
1.9626425000000012,
2.888428600872284,
1.6676351707317116
... | [
[
3.925285,
0,
2.403543855495559e-16
],
[
2.7758791431259077e-15,
7.250435767037212,
-4.18604086552309
],
[
0,
0,
8.37208226
]
] | [
67,
67,
67,
67,
67,
67,
27,
52,
52
] | [
1,
1,
1
] | -0.749342 | 0 | 0 | 189 | 189 | [
"Co",
"Ho",
"Te"
] |
mp-1079168 | mp-1079168 | ThGaPt | # generated using pymatgen
data_ThGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38240092
_cell_length_b 7.38240092
_cell_length_c 4.10363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000822
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38240092
_cell_length_b 7.38240092
_cell_length_c 4.10363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.051817000000001,
3.7594474040059724,
-2.1705176111383544
],
[
2.0518170000000002,
2.633898804073568,
1.5206826873836117
],
[
2.0518169999999993,
3.2213727721427704e-16,
4.341036300983
],
[
4.1036340000000004,
1.5550983516146437,
-0.8978363031851697
]... | [
[
4.103634,
0,
2.5127511214861247e-16
],
[
2.4477365173656633e-15,
6.393346208079541,
-3.6911995427717432
],
[
0,
0,
7.38240092
]
] | [
90,
90,
90,
31,
31,
31,
78,
78,
78
] | [
1,
1,
1
] | -1.061452 | 0 | 0 | 189 | 189 | [
"Ga",
"Pt",
"Th"
] |
mp-18655 | mp-18655 | Ba(SiRh)2 | # generated using pymatgen
data_Ba(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77461100
_cell_length_b 7.74913000
_cell_length_c 7.98333938
_cell_angle_alpha 88.70521669
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74913000
_cell_length_b 6.77461100
_cell_length_c 7.98333938
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.29478331
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.180910530984,
7.725172752445988,
1.718691865551252
],
[
0.7936050309840007,
3.895554379095176,
6.0019949163499
],
[
2.593700469016,
0.02197866858145469,
6.089545782382849
],
[
5.981005969016,
3.851597041932267,
1.8062427315842018
],
[
3.9176220... | [
[
6.774611,
0,
4.1482528383092247e-16
],
[
-4.743762095135563e-16,
7.747151421027443,
-0.17510173206589916
],
[
0,
0,
7.98333938
]
] | [
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.841703 | 0 | 0 | 14 | 14 | [
"Ba",
"Rh",
"Si"
] |
mp-656615 | mp-656615 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232200
_cell_length_b 8.33113865
_cell_length_c 12.01814372
_cell_angle_alpha 108.37213441
_cell_angle_beta 107.90948907
_cell_angle_gamma 94.36125796
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232200
_cell_length_b 8.33113865
_cell_length_c 12.01814372
_cell_angle_alpha 108.37213441
_cell_angle_beta 107.90948907
_cell_angle_gamma 94.36125796
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.2291971699272186,
5.5282982483088325,
7.520515759502003
],
[
-0.794040828603677,
6.463895213928363,
-0.7601763618849635
],
[
2.234612312960822,
0.8213682314602025,
6.420734606914641
],
[
3.874304300977094,
2.3243374572241082,
-0.6739336929097536
],
... | [
[
7.719227170076348,
0,
-2.49465431040838
],
[
-1.5144159384921816,
7.760104222780505,
-2.625870907403643
],
[
0,
0,
12.01814372
]
] | [
37,
37,
37,
37,
37,
37,
37,
37
] | [
1,
1,
1
] | 0.022943 | 0 | 0.022943 | 1 | 1 | [
"Rb"
] |
mp-7898 | mp-7898 | Rb3As | # generated using pymatgen
data_Rb3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18257834
_cell_length_b 6.18257834
_cell_length_c 10.89138800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18257834
_cell_length_b 6.18257834
_cell_length_c 10.89138800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0912890008561518,
1.7847566669942223,
4.593170604300001
],
[
-1.608211527070312e-15,
3.569513333988445,
10.0388646043
],
[
-1.608211527070312e-15,
3.569513333988445,
6.298217395700002
],
[
3.0912890008561518,
1.7847566669942223,
0.852523395700001
],
... | [
[
6.182578001712304,
0,
1.7513818078221889e-15
],
[
-3.091289000856153,
5.354270000982666,
3.785737387279378e-16
],
[
0,
0,
10.891388
]
] | [
37,
37,
37,
37,
37,
37,
33,
33
] | [
1,
1,
1
] | -0.248842 | 0 | 0 | 194 | 194 | [
"Rb",
"As"
] |
mp-258 | mp-258 | ZrV2 | # generated using pymatgen
data_ZrV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20454208
_cell_length_b 5.20454208
_cell_length_c 5.20454208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36033400
_cell_length_b 7.36033400
_cell_length_c 7.36033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
4.507265656345102,
3.1871181102108572,
7.806813119999999
],
[
0,
0,
0
],
[
3.0048437708967355,
3.718304461912667,
5.2045420799999995
],
[
2.2536328281725515,
1.593559055105428,
3.9034065599999996
],
[
2.253632828172551,
1.593559055105429,
... | [
[
4.507265656345102,
0,
2.6022710399999993
],
[
1.5024218854483666,
4.249490813614476,
2.6022710399999993
],
[
0,
0,
5.2045420799999995
]
] | [
40,
40,
23,
23,
23,
23
] | [
1,
1,
1
] | 0.04886 | 0 | 0.04886 | 227 | 227 | [
"Zr",
"V"
] |
mp-11944 | mp-11944 | LiYbGe2 | # generated using pymatgen
data_LiYbGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91768900
_cell_length_b 7.96165600
_cell_length_c 10.61510100
_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_LiYbGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91768900
_cell_length_b 7.96165600
_cell_length_c 10.61510100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9794222499999998,
3.895701974048,
4.1517676880189995
],
[
2.93826675,
4.065954025952,
6.463333311981
],
[
0.9794222499999996,
7.876529974047999,
1.1557828119810005
],
[
2.9382667500000004,
0.085126025952,
9.459318188019
],
[
0.9794222499999999,... | [
[
3.917689,
0,
2.398892646952398e-16
],
[
-4.87510826815616e-16,
7.961656,
4.87510826815616e-16
],
[
0,
0,
10.615101
]
] | [
3,
3,
3,
3,
70,
70,
70,
70,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.556661 | 0 | 0 | 62 | 62 | [
"Ge",
"Li",
"Yb"
] |
mp-13356 | mp-13356 | Ba2SrTeO6 | # generated using pymatgen
data_Ba2SrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11840606
_cell_length_b 6.11840606
_cell_length_c 6.11840603
_cell_angle_alpha 60.76419607
_cell_angle_beta 60.76419607
_cell_angle_gamma 60.76419518
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2SrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18894204
_cell_length_b 6.18894204
_cell_length_c 14.89983296
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.303622087244667,
3.7721598333955444,
9.046279597523721
],
[
1.7873505673060541,
1.2712391469979953,
3.0486472649568523
],
[
0,
0,
0
],
[
3.545486327275361,
2.5216994901967698,
6.047463431240287
],
[
2.6847785811833424,
3.386939975874105,
... | [
[
5.3390254166632465,
0,
2.988260416240287
],
[
1.7519472378874754,
5.0433989803935395,
2.988260416240287
],
[
0,
0,
6.11840603
]
] | [
56,
56,
38,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.730772 | 3.1474 | 0 | 148 | 148 | [
"Ba",
"O",
"Sr",
"Te"
] |
mp-1185338 | mp-1185338 | LiCu3 | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12412352
_cell_length_b 5.12412352
_cell_length_c 4.19873600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999378
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12412352
_cell_length_b 5.12412352
_cell_length_c 4.19873600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1490520000000006,
1.4792071395284678,
2.5620615994180485
],
[
1.0496840000000012,
2.9584142790569357,
-3.2116390510921365e-7
],
[
1.0496840000000003,
0.7392722273649792,
1.2804568979107547
],
[
1.0496840000000012,
2.9590814014768627,
2.562064000825433
... | [
[
4.198736,
0,
2.5709843014323807e-16
],
[
1.698973846088388e-15,
4.437621418585403,
-2.562062241745857
],
[
0,
0,
5.12412352
]
] | [
3,
3,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.028108 | 0 | 0.006571 | 194 | 194 | [
"Cu",
"Li"
] |
mp-1223242 | mp-1223242 | La2Mn3FeSi4 | # generated using pymatgen
data_La2Mn3FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01745000
_cell_length_b 4.01745000
_cell_length_c 10.53390500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La2Mn3FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01745000
_cell_length_b 4.01745000
_cell_length_c 10.53390500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.008725,
0,
7.921254280185001
],
[
-1.2299893208086336e-16,
2.008725,
2.6126507198150004
],
[
0,
0,
5.2669525
],
[
0,
0,
0
],
[
2.008725,
2.008725,
5.2669525
],
[
2.008725,
2.008725,
2.459978641617267e-16
],
[
-1.... | [
[
4.01745,
0,
2.459978641617267e-16
],
[
-2.459978641617267e-16,
4.01745,
2.459978641617267e-16
],
[
0,
0,
10.533905
]
] | [
57,
57,
25,
25,
25,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.529639 | 0 | 0.005574 | 115 | 115 | [
"Fe",
"La",
"Mn",
"Si"
] |
mp-1184163 | mp-1184163 | ErCdAu2 | # generated using pymatgen
data_ErCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91882993
_cell_length_b 4.91882993
_cell_length_c 4.91882993
_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_ErCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95627600
_cell_length_b 6.95627600
_cell_length_c 6.95627600
_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
],
[
2.8398877841834893,
2.008103910004984,
4.918829930000001
],
[
1.4199438920917442,
1.0040519550024922,
2.4594149650000006
],
[
4.259831676275233,
3.0121558650074753,
7.378244895000001
]
] | [
[
4.259831676275233,
0,
2.459414965
],
[
1.4199438920917433,
4.016207820009967,
2.4594149650000006
],
[
0,
0,
4.91882993
]
] | [
68,
48,
79,
79
] | [
1,
1,
1
] | -0.672853 | 0 | 0 | 225 | 225 | [
"Au",
"Cd",
"Er"
] |
mp-1225826 | mp-1225826 | Cu2B3Ir4 | # generated using pymatgen
data_Cu2B3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.94643640
_cell_length_b 12.94643640
_cell_length_c 2.81984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 167.33296362
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cu2B3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85639200
_cell_length_b 25.73483799
_cell_length_c 2.81984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.409920000000001,
2.051232517643888,
5.534268124863132
],
[
2.8198400000000006,
0.7907009789893021,
7.123868715286328
],
[
1.4099200000000007,
1.755078069004281,
2.8660465498078787
],
[
2.8198400000000006,
1.0938307480942888,
9.854934865677675
],
[
... | [
[
2.81984,
0,
1.7266540150538363e-16
],
[
1.086914676383335e-15,
2.83895826836794,
-0.31510506044159753
],
[
0,
0,
12.9464364
]
] | [
29,
29,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.195588 | 0 | 0 | 38 | 38 | [
"B",
"Cu",
"Ir"
] |
mp-1094466 | mp-1094466 | Mg3Zr | # generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35184240
_cell_length_b 6.35184240
_cell_length_c 5.03690800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35184240
_cell_length_b 6.35184240
_cell_length_c 5.03690800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7776810000000016,
3.6624373496827793,
3.1759214691099014
],
[
3.7776810000000007,
0.9192096480954197,
1.59211794839282
],
[
3.7776810000000007,
0.919209648095419,
4.75972458669122
],
[
1.2592270000000014,
1.838419296190838,
1.3508404033310913e-7
],
... | [
[
5.036908,
0,
3.0842166298998487e-16
],
[
2.1060407571676017e-15,
5.5008566458736174,
-3.175920795806058
],
[
0,
0,
6.3518424
]
] | [
12,
12,
12,
12,
12,
12,
40,
40
] | [
1,
1,
1
] | 0.042126 | 0 | 0.058227 | 194 | 194 | [
"Mg",
"Zr"
] |
mp-1070 | mp-1070 | CdSe | # generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39395059
_cell_length_b 4.39395059
_cell_length_c 7.17057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000883
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39395059
_cell_length_b 4.39395059
_cell_length_c 7.17057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.295101310332949e-16,
2.536848668802913,
3.5855112879179996
],
[
2.196975001779801,
1.268424334401456,
0.00022228791800094278
],
[
4.295101310332949e-16,
2.536848668802913,
0.8899332650020008
],
[
2.196975001779801,
1.268424334401456,
4.475222265002001
... | [
[
4.393950003559601,
0,
1.2447047329743699e-15
],
[
-2.1969750017798004,
3.805273003204369,
2.6905187628275623e-16
],
[
0,
0,
7.170578
]
] | [
48,
48,
34,
34
] | [
1,
1,
1
] | -0.854454 | 0.5589 | 0.001153 | 186 | 186 | [
"Cd",
"Se"
] |
mp-1215360 | mp-1215360 | Zr5Co4Ni | # generated using pymatgen
data_Zr5Co4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22084300
_cell_length_b 3.22084300
_cell_length_c 16.06086600
_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_Zr5Co4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22084300
_cell_length_b 3.22084300
_cell_length_c 16.06086600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6104215,
1.6104215,
1.6179234582420001
],
[
1.6104215,
1.6104215,
4.816525226472001
],
[
1.6104215,
1.6104215,
8.030433
],
[
1.6104215,
1.6104215,
11.244340773528
],
[
1.6104215,
1.6104215,
14.442942541758
],
[
0,
0,
3.2... | [
[
3.220843,
0,
1.9721975352530793e-16
],
[
-1.9721975352530793e-16,
3.220843,
1.9721975352530793e-16
],
[
0,
0,
16.060866
]
] | [
40,
40,
40,
40,
40,
27,
27,
27,
27,
28
] | [
1,
1,
1
] | -0.299552 | 0 | 0.036108 | 123 | 123 | [
"Co",
"Ni",
"Zr"
] |
mp-1039273 | mp-1039273 | CaMg5 | # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70608649
_cell_length_b 5.70608649
_cell_length_c 5.39889500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000570
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70608649
_cell_length_b 5.70608649
_cell_length_c 5.39889500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6994475,
0,
1.6529348701706624e-16
],
[
5.398895,
1.3731423039473422e-16,
3.66208071798465
],
[
6.777182316610217e-16,
1.7701608223746095,
1.0220030621099465
],
[
1.2142132387157686e-15,
3.1714547503250543,
-1.8310400434840506
],
[
2.6994475000... | [
[
5.398895,
0,
3.305869740341325e-16
],
[
1.8919314703767904e-15,
4.941615572699664,
-2.853042753389454
],
[
0,
0,
5.706086489999999
]
] | [
20,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.022495 | 0 | 0.042871 | 189 | 189 | [
"Ca",
"Mg"
] |
mp-1225218 | mp-1225218 | Er(Fe5Mo)2 | # generated using pymatgen
data_Er(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73996000
_cell_length_b 6.48342876
_cell_length_c 6.48342876
_cell_angle_alpha 97.51785618
_cell_angle_beta 111.44107964
_cell_angle_gamma 68.55892036
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73996000
_cell_length_b 8.52066600
_cell_length_c 8.54812400
_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
],
[
3.926342492216133,
4.7215171051941,
2.9691183372945353
],
[
2.6844494802402328,
1.3131880500014919,
6.131380021049022
],
[
4.896002143928352,
4.695344588936016,
6.9834796847540925
],
[
1.7147898285280134,
1.3393605662595751,
... | [
[
4.411926182149383,
0,
1.732665046933414
],
[
2.198865790306983,
6.034705155195591,
0.8844045522658288
],
[
0,
0,
6.4834287591443145
]
] | [
68,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42
] | [
1,
1,
1
] | -0.013787 | 0 | 0.018411 | 71 | 71 | [
"Er",
"Fe",
"Mo"
] |
mp-1209850 | mp-1209850 | Ni5B2SbO10 | # generated using pymatgen
data_Ni5B2SbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14365600
_cell_length_b 5.46190100
_cell_length_c 10.81330180
_cell_angle_alpha 85.04789662
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ni5B2SbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46190100
_cell_length_b 3.14365600
_cell_length_c 10.81330180
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.95210338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.571828,
1.5262899422629341,
2.1419412677322627
],
[
1.5718279999999998,
3.915222918312966,
8.19987318144262
],
[
-1.6659828268058582e-16,
2.72075643028795,
10.57755812458744
],
[
1.571828,
0,
5.4066509
],
[
0,
0,
0
],
[
-6.86351... | [
[
3.143656,
0,
1.924934129010186e-16
],
[
-3.331965653611717e-16,
5.4415128605759,
-0.4714873508251184
],
[
0,
0,
10.8133018
]
] | [
28,
28,
28,
28,
28,
5,
5,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.718305 | 0 | 0.075101 | 10 | 10 | [
"B",
"Ni",
"O",
"Sb"
] |
mp-542297 | mp-542297 | Eu2SO6 | # generated using pymatgen
data_Eu2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25001146
_cell_length_b 7.25001146
_cell_length_c 8.29102756
_cell_angle_alpha 73.05935505
_cell_angle_beta 73.05935505
_cell_angle_gamma 34.20888485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.85869000
_cell_length_b 4.26466600
_cell_length_c 8.29102756
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.75004132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.034556588604726324,
4.373566164984921,
6.196843360067465
],
[
2.0977764118103566,
2.225911384885642,
4.127183313894314
],
[
2.166889589019811,
2.225911384885643,
-0.018330466105687303
],
[
0.03455658860472724,
4.373566164984919,
2.051329580067465
],... | [
[
4.264666000830168,
0,
2.6113547836746046e-16
],
[
-2.132333000415084,
6.599477549870562,
-2.1125146660382215
],
[
0,
0,
8.29102756
]
] | [
63,
63,
63,
63,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.782136 | 0 | 0 | 15 | 15 | [
"Eu",
"O",
"S"
] |
mp-975834 | mp-975834 | MoRu3 | # generated using pymatgen
data_MoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51507967
_cell_length_b 5.51507967
_cell_length_c 4.37283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51507967
_cell_length_b 5.51507967
_cell_length_c 4.37283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2796285000000003,
1.5920664300488023,
2.7575397241306665
],
[
1.093209500000001,
3.1841328600976033,
-2.2173866774147862e-7
],
[
1.0932095000000002,
0.7957004731405211,
1.3781935362629896
],
[
1.093209500000001,
3.1847935676660737,
2.7575368556754865
... | [
[
4.372838,
0,
2.677591029944957e-16
],
[
1.828600710209164e-15,
4.776199290146405,
-2.757540167608002
],
[
0,
0,
5.51507967
]
] | [
42,
42,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.061099 | 0 | 0 | 194 | 194 | [
"Mo",
"Ru"
] |
mp-20324 | mp-20324 | Ba2LuCu3O7 | # generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9094514999999999,
1.9492345,
2.149557378327
],
[
1.9094514999999999,
1.9492345,
9.652313621673
],
[
1.9094514999999999,
1.9492345,
5.9009355
],
[
0,
0,
4.227371182845
],
[
0,
0,
7.574499817155
],
[
0,
0,
0
],
[
-... | [
[
3.818903,
0,
2.3384036676021123e-16
],
[
-2.3871237912125915e-16,
3.898469,
2.3871237912125915e-16
],
[
0,
0,
11.801871
]
] | [
56,
56,
71,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.195956 | 0 | 0.0403 | 47 | 47 | [
"Ba",
"Cu",
"Lu",
"O"
] |
mp-10636 | mp-10636 | SrSb2 | # generated using pymatgen
data_SrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37873700
_cell_length_b 4.95475900
_cell_length_c 9.18725805
_cell_angle_alpha 78.25011031
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95475900
_cell_length_b 4.37873700
_cell_length_c 9.18725805
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.74988969
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0946842500000002,
2.877793710505346,
5.925112023761869
],
[
3.28405275,
1.973142598279972,
2.2531595663739417
],
[
1.0946842500000005,
0.9062082627804938,
8.80288675156226
],
[
3.2840527499999994,
3.9447280460048244,
-0.6246151614264508
],
[
1.... | [
[
4.378737,
0,
2.681203125679042e-16
],
[
-2.9703418117108083e-16,
4.850936308785318,
-1.0089864598641902
],
[
0,
0,
9.18725805
]
] | [
38,
38,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.796532 | 0 | 0 | 11 | 11 | [
"Sr",
"Sb"
] |
mp-1103857 | mp-1103857 | U(Mn2P)2 | # generated using pymatgen
data_U(Mn2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02432900
_cell_length_b 7.02432900
_cell_length_c 3.61867500
_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_U(Mn2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02432900
_cell_length_b 7.02432900
_cell_length_c 3.61867500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.1505805065019818e-16,
3.5121645,
3.5121645
],
[
1.8093374999999998,
0,
1.107899688976137e-16
],
[
1.8093374999999996,
4.093800014187,
1.0862914068630003
],
[
1.8093374999999996,
2.930528985813,
5.938037593137
],
[
-3.56149035359767e-17,
0.... | [
[
3.618675,
0,
2.2157993779522743e-16
],
[
-4.301161013003964e-16,
7.024329,
4.301161013003964e-16
],
[
0,
0,
7.024329
]
] | [
92,
92,
25,
25,
25,
25,
25,
25,
25,
25,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.581023 | 0 | 0 | 136 | 136 | [
"Mn",
"P",
"U"
] |
mp-29806 | mp-29806 | Cs2PdI6 | # generated using pymatgen
data_Cs2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02320389
_cell_length_b 8.02320389
_cell_length_c 8.02320389
_cell_angle_alpha 109.76830142
_cell_angle_beta 109.76830142
_cell_angle_gamma 108.87867903
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23040000
_cell_length_b 9.23040000
_cell_length_c 9.33202200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9127969781774341,
4.921884144718067,
-1.2980153371614187
],
[
2.8210592189198773,
1.6406280482393554,
4.011601944807177
],
[
0,
0,
0
],
[
-0.7791282067972134,
1.3397106141434862,
5.855329630710477
],
[
6.230683760751946,
2.2692182786417825,... | [
[
7.550380678582197,
0,
-2.7135866084170495
],
[
-3.816524481484886,
6.562512192957423,
-2.596030673937192
],
[
0,
0,
8.02320389
]
] | [
55,
55,
46,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.037675 | 0.7186 | 0.01194 | 139 | 139 | [
"Cs",
"Pd",
"I"
] |
mp-2182 | mp-2182 | SnAs | # generated using pymatgen
data_SnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10782512
_cell_length_b 4.10782512
_cell_length_c 4.10782512
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80934200
_cell_length_b 5.80934200
_cell_length_c 5.80934200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
2.3716539388159075,
1.6770125827645126,
4.107825119999999
],
[
0,
0,
0
]
] | [
[
3.55748090822386,
0,
2.0539125600000006
],
[
1.1858269694079533,
3.354025165529025,
2.05391256
],
[
0,
0,
4.107825119999999
]
] | [
50,
33
] | [
1,
1,
1
] | -0.049302 | 0 | 0.029892 | 225 | 225 | [
"Sn",
"As"
] |
mp-867157 | mp-867157 | SmCdHg2 | # generated using pymatgen
data_SmCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16491582
_cell_length_b 5.16491582
_cell_length_c 5.16491582
_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_SmCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30429400
_cell_length_b 7.30429400
_cell_length_c 7.30429400
_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
],
[
2.9819655390187574,
2.1085680539047607,
5.164915820000001
],
[
4.472948308528135,
3.162852080857141,
7.74737373
],
[
1.4909827695093787,
1.0542840269523812,
2.582457910000001
]
] | [
[
4.472948308528135,
0,
2.5824579100000005
],
[
1.4909827695093782,
4.217136107809521,
2.58245791
],
[
0,
0,
5.164915819999999
]
] | [
62,
48,
80,
80
] | [
1,
1,
1
] | -0.401315 | 0 | 0 | 225 | 225 | [
"Sm",
"Cd",
"Hg"
] |
mp-20479 | mp-20479 | SrIn4Ni | # generated using pymatgen
data_SrIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90241695
_cell_length_b 8.90241695
_cell_length_c 7.43161700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.32561876
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55934200
_cell_length_b 17.21117401
_cell_length_c 7.43161700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5349739145382185,
5.57371275,
2.019486392628829
],
[
3.872347658814043,
1.85790425,
5.715404951191784
],
[
3.039707652533187,
0.37334214322900006,
2.572251393706608
],
[
1.3676139208190743,
7.058274856771001,
5.162639950114007
],
[
3.0397076525... | [
[
4.40732157335226,
0,
-1.1675256061793862
],
[
1.1950951621421935e-15,
7.431617,
4.550552985769528e-16
],
[
0,
0,
8.90241695
]
] | [
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.297028 | 0 | 0.000124 | 63 | 63 | [
"Sr",
"In",
"Ni"
] |
mp-676143 | mp-676143 | Ce5AgSe8 | # generated using pymatgen
data_Ce5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71367331
_cell_length_b 7.71367331
_cell_length_c 7.71367331
_cell_angle_alpha 110.00776631
_cell_angle_beta 110.00776631
_cell_angle_gamma 108.40337762
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84790600
_cell_length_b 8.84790600
_cell_length_c 9.02397599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9126314285897144,
4.75522737956741,
-1.131169916638763
],
[
1.3923705604037069,
2.3198505507901577,
0.012452726210589979
],
[
6.334473572708489,
0.0765710647054347,
2.5288871690109787
],
[
5.400393134305723,
3.1588723063298043,
-4.800608799371275e-10
... | [
[
7.24812421646448,
0,
-2.6392141426795437
],
[
-3.695462164317513,
6.317744612659609,
-2.4352450256010343
],
[
0,
0,
7.71367331
]
] | [
58,
58,
58,
58,
58,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.901178 | 0 | 0.019168 | 82 | 82 | [
"Ag",
"Ce",
"Se"
] |
mp-753401 | mp-753401 | Sc2TiO5 | # generated using pymatgen
data_Sc2TiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47233482
_cell_length_b 5.47233482
_cell_length_c 10.35056200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.47317655
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc2TiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87999400
_cell_length_b 10.23383799
_cell_length_c 10.35056200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-6.85818510555154e-16,
3.7149548290299683,
5.831382424056001
],
[
-4.523624938665344e-16,
3.130602679518771,
2.591749673114
],
[
1.9399969988389165,
1.9863163179523082,
7.767030673114001
],
[
1.9399969988389165,
1.401964168441111,
0.6561014240560008
],... | [
[
3.8799939976778335,
0,
1.0991128458242225e-15
],
[
-1.9399969988389167,
5.116918997471079,
3.3508386605878037e-16
],
[
0,
0,
10.350562
]
] | [
21,
21,
21,
21,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.806864 | 3.1316 | 0 | 36 | 36 | [
"O",
"Sc",
"Ti"
] |
mp-560023 | mp-560023 | NiSnF6 | # generated using pymatgen
data_NiSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54645353
_cell_length_b 5.54645353
_cell_length_c 5.54645279
_cell_angle_alpha 56.07027673
_cell_angle_beta 56.07027673
_cell_angle_gamma 56.07027462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21380991
_cell_length_b 5.21380991
_cell_length_c 13.97558069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1252861002952903,
2.148304732405834,
5.2237840554576955
],
[
0,
0,
0
],
[
4.074160149467436,
1.6107301426064577,
6.929469495850457
],
[
1.8004583907416132,
3.2267794877303517,
6.310262586206004
],
[
4.3238890806757295,
3.771546601773823,
... | [
[
4.602019133741808,
0,
2.4505576604576964
],
[
1.6485530668487727,
4.296609464811668,
2.4505576604576964
],
[
0,
0,
5.54645279
]
] | [
28,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.639565 | 0 | 0 | 148 | 148 | [
"Ni",
"Sn",
"F"
] |
mp-1223303 | mp-1223303 | KTi3FeO8 | # generated using pymatgen
data_KTi3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00627100
_cell_length_b 7.33627061
_cell_length_c 7.44028092
_cell_angle_alpha 92.06305145
_cell_angle_beta 101.65550472
_cell_angle_gamma 78.17688021
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KTi3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36126020
_cell_length_b 3.00627100
_cell_length_c 10.20151638
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.41571363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.942992118188544,
0.028535372219525162,
0.613591351180612
],
[
1.2113022820991843,
3.6883943235749452,
1.5681689109237065
],
[
2.1756556956982775,
5.80870029267779,
4.333482308720763
],
[
2.2287390816277988,
1.3181130366365865,
4.076137019102444
],
... | [
[
2.9442817651501345,
0,
0.6073468636993294
],
[
1.4639781629295405,
7.180516411556407,
0.34324694461035055
],
[
0,
0,
7.440280717902842
]
] | [
19,
22,
22,
22,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.998394 | 2.3423 | 0.035221 | 8 | 8 | [
"Fe",
"K",
"O",
"Ti"
] |
mp-1224407 | mp-1224407 | Ge2Sb2Te5 | # generated using pymatgen
data_Ge2Sb2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49494323
_cell_length_b 7.49494323
_cell_length_c 9.67222807
_cell_angle_alpha 49.87555369
_cell_angle_beta 49.87555369
_cell_angle_gamma 48.29368468
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ge2Sb2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.67827200
_cell_length_b 6.13201200
_cell_length_c 9.67222807
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.93033323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.56243998266022,
6.727256638044017,
2.582213850714829
],
[
5.069745641263896,
2.603958148793393,
3.682596759823625
],
[
7.224364552995807,
5.51499328601162,
6.373153731359558
],
[
1.1525413557433277,
1.474126844455525,
4.928595697709085
],
[
3.9... | [
[
5.5966201308967305,
0,
2.5058759515547346
],
[
2.7949799800375157,
6.839131145319147,
1.2603753842557892
],
[
0,
0,
7.502680080953235
]
] | [
32,
32,
51,
51,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.293578 | 0.0373 | 0.054078 | 8 | 8 | [
"Ge",
"Sb",
"Te"
] |
mp-18950 | mp-18950 | BaCa(FeO2)4 | # generated using pymatgen
data_BaCa(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52018213
_cell_length_b 5.52018213
_cell_length_c 7.83717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000160
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaCa(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52018213
_cell_length_b 5.52018213
_cell_length_c 7.83717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0,
0,
3.918585
],
[
2.76009099824998,
1.5935393322116778,
1.8849020823600018
],
[
-1.4729127173947628e-15,
3.1870786644233564,
1.8849020823600013
],
[
2.76009099824998,
1.5935393322116778,
5.952267917640002
],
[
-1.47... | [
[
5.520181996499961,
0,
1.5637402911633306e-15
],
[
-2.760090998249982,
4.7806179966350335,
3.380136688107459e-16
],
[
0,
0,
7.83717
]
] | [
56,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.106173 | 0 | 0.032707 | 162 | 162 | [
"Ba",
"Ca",
"Fe",
"O"
] |
mp-1219009 | mp-1219009 | Sn4Te5Pb | # generated using pymatgen
data_Sn4Te5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.63715195
_cell_length_b 16.63715195
_cell_length_c 16.63715195
_cell_angle_alpha 164.35001771
_cell_angle_beta 164.35001771
_cell_angle_gamma 22.20233082
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sn4Te5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53022000
_cell_length_b 4.53022000
_cell_length_c 32.65170001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7612262481521188,
1.7948093789703212,
12.815689552765392
],
[
3.5225934010970668,
3.5897623495115596,
8.995252459396934
],
[
0.8806813748350861,
0.8974742416523236,
6.408341407942864
],
[
2.6420485277800347,
2.6924272121935626,
2.5879043145744105
],
... | [
[
4.488037084744188,
0,
-0.6167790413447392
],
[
-0.08476230881203448,
4.487236591163884,
-0.6167790413154577
],
[
0,
0,
16.63715195
]
] | [
50,
50,
50,
50,
52,
52,
52,
52,
52,
82
] | [
1,
1,
1
] | -0.512038 | 0.4716 | 0.009041 | 139 | 139 | [
"Pb",
"Sn",
"Te"
] |
mp-864625 | mp-864625 | Ho2IrRh | # generated using pymatgen
data_Ho2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82993671
_cell_length_b 4.82993671
_cell_length_c 4.82993671
_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_Ho2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83056200
_cell_length_b 6.83056200
_cell_length_c 6.83056200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.182847889531033,
2.9577201073592327,
7.244905065
],
[
1.3942826298436772,
0.9859067024530774,
2.414968355
],
[
2.788565259687355,
1.9718134049061558,
4.82993671
],
[
0,
0,
0
]
] | [
[
4.182847889531033,
0,
2.414968355
],
[
1.3942826298436768,
3.9436268098123097,
2.414968355
],
[
0,
0,
4.829936709999999
]
] | [
67,
67,
77,
45
] | [
1,
1,
1
] | -0.910274 | 0 | 0 | 225 | 225 | [
"Ho",
"Ir",
"Rh"
] |
mp-1174775 | mp-1174775 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16296600
_cell_length_b 5.92231300
_cell_length_c 6.52585617
_cell_angle_alpha 104.29725317
_cell_angle_beta 96.21578858
_cell_angle_gamma 108.74095713
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16296600
_cell_length_b 5.92231300
_cell_length_c 6.52585617
_cell_angle_alpha 104.29725317
_cell_angle_beta 96.21578858
_cell_angle_gamma 108.74095713
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.892458086803288,
0.5586890591772694,
3.289259336288354
],
[
1.6579359955103181,
3.7137252903592235,
-0.03302894068889315
],
[
-0.8520196174798519,
4.850148592871419,
1.120486654282056
],
[
4.051953859565109,
2.6591764800111624,
-1.2184455690182998
],... | [
[
5.132613778042222,
0,
-0.5590113796759095
],
[
-2.073321703611877,
5.3512739976559045,
-1.46253033654442
],
[
0,
0,
6.52585617
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.048521 | 0.9657 | 0.042019 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1219171 | mp-1219171 | Sm4Si9Ni7 | # generated using pymatgen
data_Sm4Si9Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94488645
_cell_length_b 7.94488645
_cell_length_c 5.65974827
_cell_angle_alpha 69.38530461
_cell_angle_beta 69.38530461
_cell_angle_gamma 91.67909185
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm4Si9Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06993000
_cell_length_b 11.39919000
_cell_length_c 5.65974827
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.35644501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.7860146579823774,
4.600176071006068,
5.902154155437972
],
[
4.107277805370432,
2.6769687308122245,
-1.2064740270271206
],
[
2.2402328306800743,
0.8051728492099806,
1.9574556460690697
],
[
-2.6830018958527884,
6.541159973640868,
4.807424337113661
],
... | [
[
5.297350420268018,
0,
-1.992693906412683
],
[
-3.0761831209119044,
7.3214837071487855,
-0.23279698444176783
],
[
0,
0,
7.94488645
]
] | [
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.741261 | 0 | 0.043737 | 5 | 5 | [
"Ni",
"Si",
"Sm"
] |
mp-1183109 | mp-1183109 | Ac3Pm | # generated using pymatgen
data_Ac3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83892372
_cell_length_b 7.83892372
_cell_length_c 6.41646200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999764
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83892372
_cell_length_b 7.83892372
_cell_length_c 6.41646200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6041155000000011,
1.143659565403943,
1.9808763796276254
],
[
1.6041155000000025,
4.501388110482255,
3.91946167458886
],
[
1.6041155000000005,
1.143659565403943,
5.858047246158226
],
[
4.812346500000002,
5.6450476758862,
1.9385852007470863
],
[
... | [
[
6.416462,
0,
3.928949825075312e-16
],
[
2.599103205018216e-15,
6.788707241290143,
-3.9194621396252884
],
[
0,
0,
7.83892372
]
] | [
89,
89,
89,
89,
89,
89,
61,
61
] | [
1,
1,
1
] | 0.049298 | 0 | 0.049298 | 194 | 194 | [
"Ac",
"Pm"
] |
mp-1114379 | mp-1114379 | Rb3TlF6 | # generated using pymatgen
data_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85281223
_cell_length_b 6.85281223
_cell_length_c 6.85281223
_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_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69134000
_cell_length_b 9.69134000
_cell_length_c 9.69134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9782364928482277,
1.3988244388836777,
3.426406115
],
[
5.93470947854469,
4.196473316651029,
10.279218345
],
[
3.95647298569646,
2.797648877767353,
6.85281223
],
[
0,
0,
0
],
[
2.8742351910809933,
4.328164244625294,
4.978321383854721
]... | [
[
5.93470947854469,
0,
3.4264061149999994
],
[
1.9782364928482299,
5.595297755534705,
3.4264061150000007
],
[
0,
0,
6.85281223
]
] | [
37,
37,
37,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.667251 | 3.8013 | 0 | 225 | 225 | [
"F",
"Rb",
"Tl"
] |
mp-1105955 | mp-1105955 | Er3Cu3Sb4 | # generated using pymatgen
data_Er3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26451334
_cell_length_b 8.26451334
_cell_length_c 8.26451334
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54303800
_cell_length_b 9.54303800
_cell_length_c 9.54303800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.330884545975434,
0.8434933606193243,
3.4435472240076033
],
[
3.4089378324483093,
2.530480081857972,
-0.6887094455343681
],
[
0,
1.686986721238648,
2.066128335
],
[
-9.992007221626409e-16,
5.060960163715944,
-2.066128335
],
[
3.40893783244831,
... | [
[
7.791857902738996,
0,
-2.7548377812214104
],
[
-3.895928951369498,
6.747946884954592,
-2.7548377793892955
],
[
0,
0,
8.26451334
]
] | [
68,
68,
68,
68,
68,
68,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.769031 | 0.4887 | 0 | 220 | 220 | [
"Cu",
"Er",
"Sb"
] |
mp-11361 | mp-11361 | MgCuSn | # generated using pymatgen
data_MgCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41008923
_cell_length_b 4.41008923
_cell_length_c 4.41008923
_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_MgCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23680800
_cell_length_b 6.23680800
_cell_length_c 6.23680800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.819249306136154,
2.70061708341089,
6.615133844999999
],
[
0,
0,
0
],
[
1.2730831020453843,
0.9002056944702963,
2.2050446149999994
]
] | [
[
3.8192493061361534,
0,
2.2050446150000003
],
[
1.2730831020453846,
3.600822777881187,
2.205044615
],
[
0,
0,
4.410089229999999
]
] | [
12,
29,
50
] | [
1,
1,
1
] | -0.177484 | 0 | 0 | 216 | 216 | [
"Mg",
"Cu",
"Sn"
] |
mp-1184174 | mp-1184174 | Dy3Lu | # generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18474192
_cell_length_b 7.18474192
_cell_length_c 5.65257800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999927
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18474192
_cell_length_b 7.18474192
_cell_length_c 5.65257800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4131445000000005,
1.0422008745728066,
1.8051448398956593
],
[
1.4131445000000016,
4.137773541148489,
3.592374499651987
],
[
1.4131445000000011,
1.0422008745728073,
5.379604238289098
],
[
4.239433500000002,
5.179968193552228,
1.7872260408282856
],
[... | [
[
5.652578,
0,
3.4612057773153737e-16
],
[
2.3822001733654975e-15,
6.222169068125035,
-3.592371039276053
],
[
0,
0,
7.184741919999999
]
] | [
66,
66,
66,
66,
66,
66,
71,
71
] | [
1,
1,
1
] | 0.010321 | 0 | 0.010321 | 194 | 194 | [
"Dy",
"Lu"
] |
mp-866162 | mp-866162 | YMgAg2 | # generated using pymatgen
data_YMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96486400
_cell_length_b 4.96486400
_cell_length_c 4.96486400
_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_YMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02137800
_cell_length_b 7.02137800
_cell_length_c 7.02137800
_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
],
[
2.8664655668898815,
2.026897240385577,
4.964864
],
[
4.299698350334824,
3.0403458605783658,
7.4472960000000015
],
[
1.4332327834449412,
1.0134486201927881,
2.482432
]
] | [
[
4.299698350334824,
0,
2.482432000000001
],
[
1.4332327834449414,
4.053794480771154,
2.4824320000000006
],
[
0,
0,
4.964864
]
] | [
39,
12,
47,
47
] | [
1,
1,
1
] | -0.317032 | 0 | 0 | 225 | 225 | [
"Y",
"Mg",
"Ag"
] |
mp-1105769 | mp-1105769 | KNaNbOF5 | # generated using pymatgen
data_KNaNbOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07873900
_cell_length_b 6.07873900
_cell_length_c 8.63966000
_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_KNaNbOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07873900
_cell_length_b 6.07873900
_cell_length_c 8.63966000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0393695,
3.0393695,
4.31983
],
[
0,
0,
4.31983
],
[
-1.8610770648005457e-16,
3.0393695,
6.63398884998
],
[
3.0393695,
0,
2.00567115002
],
[
-1.8610770648005457e-16,
3.0393695,
2.0489817656000002
],
[
3.0393695,
0,
6.5906... | [
[
6.078739,
0,
3.7221541296010914e-16
],
[
-3.7221541296010914e-16,
6.078739,
3.7221541296010914e-16
],
[
0,
0,
8.63966
]
] | [
19,
19,
11,
11,
41,
41,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.263049 | 4.2851 | 0.005045 | 129 | 129 | [
"F",
"K",
"Na",
"Nb",
"O"
] |
mp-9584 | mp-9584 | Nd(BIr)4 | # generated using pymatgen
data_Nd(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70268600
_cell_length_b 7.70268600
_cell_length_c 3.99445500
_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_Nd(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70268600
_cell_length_b 7.70268600
_cell_length_c 3.99445500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.358267438684281e-16,
3.8513429999999995,
3.851343
],
[
1.9972274999999997,
0,
1.222949132522035e-16
],
[
2.431372830584999,
5.070624274997999,
6.002479821906
],
[
3.5603096694149996,
1.219281274998,
2.151136821906
],
[
0.4341453305849998,
... | [
[
3.994455,
0,
2.4458982650440703e-16
],
[
-4.716534877368565e-16,
7.702686,
4.716534877368565e-16
],
[
0,
0,
7.702686
]
] | [
60,
60,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.565508 | 0 | 0 | 86 | 86 | [
"B",
"Ir",
"Nd"
] |
mp-567347 | mp-567347 | Li2AgSn | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66378500
_cell_length_b 4.66378500
_cell_length_c 4.66378500
_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_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59558800
_cell_length_b 6.59558800
_cell_length_c 6.59558800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.038956287788808,
2.85597338001151,
6.995677499999999
],
[
2.692637525192539,
1.903982253341006,
4.663784999999999
],
[
1.346318762596269,
0.9519911266705026,
2.331892499999999
],
[
0,
0,
0
]
] | [
[
4.0389562877888086,
0,
2.3318924999999995
],
[
1.3463187625962683,
3.807964506682014,
2.3318925
],
[
0,
0,
4.663784999999999
]
] | [
3,
3,
47,
50
] | [
1,
1,
1
] | -0.373614 | 0 | 0 | 216 | 216 | [
"Li",
"Ag",
"Sn"
] |
mp-760178 | mp-760178 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82735400
_cell_length_b 4.60213400
_cell_length_c 12.84037086
_cell_angle_alpha 69.67144393
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60213400
_cell_length_b 4.82735400
_cell_length_c 12.84037086
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.32855607
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.12253257894490618,
1.448650316568,
3.837026485060029
],
[
2.178375877601202,
3.862327316568,
2.1566869907560204
],
[
2.423441035491015,
0.9650266834319998,
9.830739960876077
],
[
4.479284334147311,
3.3787036834319997,
8.15040046657207
],
[
1.07... | [
[
4.601816913092217,
0,
-0.054022702028154054
],
[
-2.955901812225586e-16,
4.827354,
2.955901812225586e-16
],
[
0,
0,
12.041449653660251
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.663017 | 2.8801 | 0.05106 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-999502 | mp-999502 | MoPt | # generated using pymatgen
data_MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75969700
_cell_length_b 4.50609800
_cell_length_c 4.96998400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75969700
_cell_length_b 4.50609800
_cell_length_c 4.96998400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
-6.897973115430362e-17,
1.1265245,
0.8190732431360002
],
[
-2.0693919346291085e-16,
3.3795735,
4.1509107568640005
],
[
1.3798485,
1.1265245,
3.3100391639040003
],
[
1.3798484999999998,
3.3795735,
1.6599448360960005
]
] | [
[
2.759697,
0,
1.6898270488332766e-16
],
[
-2.7591892461721447e-16,
4.506098,
2.7591892461721447e-16
],
[
0,
0,
4.969984
]
] | [
42,
42,
78,
78
] | [
1,
1,
1
] | -0.318804 | 0 | 0 | 51 | 51 | [
"Mo",
"Pt"
] |
mp-1216128 | mp-1216128 | Y3Ga7Cu4 | # generated using pymatgen
data_Y3Ga7Cu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03137671
_cell_length_b 8.03137671
_cell_length_c 9.41890749
_cell_angle_alpha 54.34075395
_cell_angle_beta 54.34075395
_cell_angle_gamma 30.25928195
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3Ga7Cu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.50598199
_cell_length_b 4.19244200
_cell_length_c 9.41890749
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.14942874
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2594436419553907,
5.159533114454144,
7.734467471975327
],
[
3.278486588689671,
2.3158409987850486,
3.949300138233063
],
[
0,
0,
0
],
[
4.766494066312551,
6.418236607641358,
6.485705602431137
],
[
0.7714361643325106,
1.0571375055978343,
... | [
[
4.048298951068255,
0,
1.0898832544555583
],
[
1.489631279576806,
7.475374113239192,
2.5303739597044053
],
[
0,
0,
8.063510396048427
]
] | [
39,
39,
39,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.48131 | 0 | 0 | 12 | 12 | [
"Cu",
"Ga",
"Y"
] |
mp-567666 | mp-567666 | Ba3BiN | # generated using pymatgen
data_Ba3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78049670
_cell_length_b 7.78049670
_cell_length_c 6.80394400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000596
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78049670
_cell_length_b 7.78049670
_cell_length_c 6.80394400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.102958000000002,
5.678304170504613,
2.054615805477184
],
[
1.7009860000000006,
1.0598032210863912,
5.944855894556504
],
[
1.7009860000000012,
4.618494211310831,
3.8902449401749286
],
[
1.7009860000000006,
1.0598032210863912,
1.8356332454317048
],
[... | [
[
6.803944,
0,
4.1662141205889195e-16
],
[
2.579730704945363e-15,
6.738107391591004,
-3.89024764909111
],
[
0,
0,
7.7804967
]
] | [
56,
56,
56,
56,
56,
56,
83,
83,
7,
7
] | [
1,
1,
1
] | -0.849206 | 0.6473 | 0 | 194 | 194 | [
"Ba",
"Bi",
"N"
] |
mp-5588 | mp-5588 | BaSiF6 | # generated using pymatgen
data_BaSiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85069439
_cell_length_b 4.85069439
_cell_length_c 4.85069402
_cell_angle_alpha 98.20648724
_cell_angle_beta 98.20648724
_cell_angle_gamma 98.20648809
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33318783
_cell_length_b 7.33318783
_cell_length_c 7.10184377
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0008059162690954,
2.367000676107179,
1.7329540473376932
],
[
0,
0,
0
],
[
1.0084181866351212,
1.1929825427620748,
4.133949042558042
],
[
0.4710711526172414,
4.375074103690818,
0.4080079207260576
],
[
3.530540679920949,
0.3589272485235408,
... | [
[
4.801023646102276,
0,
-0.6923929626623067
],
[
-0.7994118135640852,
4.734001352214358,
-0.6923929626623064
],
[
0,
0,
4.85069402
]
] | [
56,
14,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.841026 | 7.6536 | 0 | 166 | 166 | [
"Ba",
"F",
"Si"
] |
mp-569298 | mp-569298 | Ca(CoAs)2 | # generated using pymatgen
data_Ca(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91333662
_cell_length_b 5.91333662
_cell_length_c 5.91333662
_cell_angle_alpha 140.37127429
_cell_angle_beta 140.37127429
_cell_angle_gamma 57.29000321
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00893200
_cell_length_b 4.00893200
_cell_length_c 10.37916800
_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
],
[
2.70628307814613,
0.93491743912432,
1.5977455215481102
],
[
0.5756762586451312,
2.8047523173729605,
1.5977455213780414
],
[
1.1985879595928524,
1.3657460934215893,
3.326589406638945
],
[
2.083371377198408,
2.3739236630756912,
... | [
[
3.7715864878966294,
0,
-1.3589227883668553
],
[
-0.489627151105368,
3.7396697564972805,
-1.3589227887069932
],
[
0,
0,
5.91333662
]
] | [
20,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.611042 | 0 | 0 | 139 | 139 | [
"Ca",
"Co",
"As"
] |
mp-1288155 | mp-1288155 | Ba2MnNbO6 | # generated using pymatgen
data_Ba2MnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91409572
_cell_length_b 5.91407447
_cell_length_c 8.03613900
_cell_angle_alpha 90.00029642
_cell_angle_beta 90.00054833
_cell_angle_gamma 85.60837969
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2MnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68277715
_cell_length_b 5.68277715
_cell_length_c 8.67809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.366413219885535,
5.896165623531455,
0.0002422942518643677
],
[
3.182859995578809,
2.9486135176196075,
4.018355384885606
],
[
6.366419586821269,
5.896171520263165,
4.018311794164669
],
[
3.182897291470687,
2.948637104546446,
0.000277848336631603
],
... | [
[
5.914074469920855,
0,
-0.00003059649365631052
],
[
0.452861264678152,
5.896731709775593,
-0.00005659886528603578
],
[
0,
0,
8.036139
]
] | [
56,
56,
56,
56,
25,
25,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.961726 | 0.8069 | 0.004454 | 139 | 139 | [
"Ba",
"Mn",
"Nb",
"O"
] |
mp-997019 | mp-997019 | AgPbO2 | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75842155
_cell_length_b 6.75842155
_cell_length_c 6.50055942
_cell_angle_alpha 81.88709522
_cell_angle_beta 81.88709522
_cell_angle_gamma 30.54550510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03946600
_cell_length_b 3.56053000
_cell_length_c 6.50055942
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.41203336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8108652959115016,
1.256074494046911,
2.9695720744978926
],
[
2.3734170994341337,
5.174549505947514,
1.9335685686455693
],
[
1.7173910177279366,
2.4189277510451516e-16,
-0.46894728965996857
],
[
-0.125249820055119,
3.215311999997212,
-0.458693163768301
... | [
[
3.434782035455873,
0,
-0.9378945793199386
],
[
-0.250499640110238,
6.430623999994424,
-0.917386327536602
],
[
0,
0,
6.75842155
]
] | [
47,
47,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.997327 | 0.1343 | 0.03318 | 12 | 12 | [
"Ag",
"O",
"Pb"
] |
mp-1217781 | mp-1217781 | SrSmNiO4 | # generated using pymatgen
data_SrSmNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74325750
_cell_length_b 6.74325750
_cell_length_c 5.39752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.04885365
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrSmNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37246200
_cell_length_b 12.37023601
_cell_length_c 5.39752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9814912032506626,
1.34938125,
0.12170493521258678
],
[
1.9462920616581996,
4.0481437499999995,
4.481389003150004
],
[
0.5677299099501515,
4.0481437499999995,
1.3072131492137546
],
[
4.360053354958711,
1.34938125,
3.2958807891488355
],
[
1.23051... | [
[
4.92778326490886,
0,
-2.14016356163741
],
[
2.0664795266675684e-15,
5.397525,
3.3050308572839085e-16
],
[
0,
0,
6.7432575
]
] | [
38,
38,
62,
62,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.618951 | 0 | 0.036459 | 63 | 63 | [
"Ni",
"O",
"Sm",
"Sr"
] |
mp-1210195 | mp-1210195 | NaCr(SO4)2 | # generated using pymatgen
data_NaCr(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81469922
_cell_length_b 4.81469922
_cell_length_c 7.47156948
_cell_angle_alpha 87.49627731
_cell_angle_beta 87.49627731
_cell_angle_gamma 65.23121247
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaCr(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11089638
_cell_length_b 5.19024800
_cell_length_c 7.47156948
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.97285130
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.73578474
],
[
0,
0,
0
],
[
4.332342861736525,
2.776047761263982,
1.847677873605534
],
[
2.4876452085367338,
1.594015555179172,
6.044545123481079
],
[
4.801346621341147,
3.076572645472461,
3.1858040858855836
],
[
2.01864144... | [
[
4.810103037743502,
0,
0.21032675854330626
],
[
2.0098850325297564,
4.3700633164431535,
0.21032675854330626
],
[
0,
0,
7.47156948
]
] | [
11,
24,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.168577 | 2.7232 | 0 | 12 | 12 | [
"Cr",
"Na",
"O",
"S"
] |
mp-64 | mp-64 | Ce | # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47341063
_cell_length_b 3.47341063
_cell_length_c 5.28143800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.37680371
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
... | # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18740600
_cell_length_b 6.17242000
_cell_length_c 5.28143800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_... | [
[
-2.868661836866726e-16,
0.6231860401582051,
1.3203595000000001
],
[
1.5937029992198075,
2.4630239583472098,
3.9610785000000006
]
] | [
[
3.187405998439615,
0,
9.029186333378067e-16
],
[
-1.5937029992198073,
3.086209998505414,
2.1268506050769457e-16
],
[
0,
0,
5.281438
]
] | [
58,
58
] | [
1,
1,
1
] | 0.039662 | 0 | 0.039662 | 63 | 63 | [
"Ce"
] |
mp-864941 | mp-864941 | MgSc2 | # generated using pymatgen
data_MgSc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50019098
_cell_length_b 8.50019098
_cell_length_c 5.15151600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.41198290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32941600
_cell_length_b 16.67117200
_cell_length_c 5.15151600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0718177329610805,
3.8636369999999998,
6.881125674798858
],
[
0.19312460418449806,
1.287879,
0.9670204904804144
],
[
1.9764393736757508,
3.8636369999999998,
1.3963076075690972
],
[
0.8995895621537223,
3.8636369999999998,
4.504457333638798
],
[
1... | [
[
3.2649423371455786,
0,
-0.6520448147207291
],
[
8.284269559771587e-16,
5.151516,
3.1543937900781884e-16
],
[
0,
0,
8.50019098
]
] | [
12,
12,
21,
21,
21,
21
] | [
1,
1,
1
] | -0.038768 | 0 | 0 | 63 | 63 | [
"Mg",
"Sc"
] |
mp-756030 | mp-756030 | GdTmO3 | # generated using pymatgen
data_GdTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69140800
_cell_length_b 5.94978800
_cell_length_c 8.33352700
_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_GdTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69140800
_cell_length_b 5.94978800
_cell_length_c 8.33352700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.615945621328,
0.316207433048,
2.0833817500000005
],
[
2.770241621328,
2.658686566952,
6.25014525
],
[
2.921166378672,
3.291101433048,
2.0833817500000005
],
[
0.07546237867199965,
5.633580566951999,
6.25014525
],
[
2.845704,
0,
1.7424911... | [
[
5.691408,
0,
3.4849822949208196e-16
],
[
-3.643194414902666e-16,
5.949788,
3.643194414902666e-16
],
[
0,
0,
8.333527
]
] | [
64,
64,
64,
64,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.926228 | 3.2167 | 0.067847 | 62 | 62 | [
"Gd",
"O",
"Tm"
] |
mp-1228506 | mp-1228506 | Al4VNi15 | # generated using pymatgen
data_Al4VNi15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54213100
_cell_length_b 3.54213100
_cell_length_c 17.96339400
_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_Al4VNi15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54213100
_cell_length_b 3.54213100
_cell_length_c 17.96339400
_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,
3.626378127144
],
[
0,
0,
7.184387576724001
],
[
0,
0,
10.779006423276
],
[
0,
0,
14.337015872856
],
[
0,
0,
0
],
[
1.7710655,
1.7710655,
2.1689296956553066e-16
],
[
1.7710655,
1.7710655,
3.5817031662... | [
[
3.542131,
0,
2.1689296956553066e-16
],
[
-2.1689296956553066e-16,
3.542131,
2.1689296956553066e-16
],
[
0,
0,
17.963394
]
] | [
13,
13,
13,
13,
23,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.408929 | 0 | 0.003029 | 123 | 123 | [
"Al",
"Ni",
"V"
] |
mp-542388 | mp-542388 | Lu7Te | # generated using pymatgen
data_Lu7Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41519584
_cell_length_b 6.41519584
_cell_length_c 19.97480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.08329292
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu7Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74232400
_cell_length_b 12.27248800
_cell_length_c 19.97480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.380444757426379e-16,
0.24473795572017634,
2.1803496214649982
],
[
1.8711620000892437,
5.891506044886002,
17.794453378535003
],
[
1.8711620000892437,
5.891506044886002,
12.167751121465002
],
[
6.380444757426379e-16,
0.24473795572017634,
7.80705187853500... | [
[
3.742324000178487,
0,
1.0601141095306402e-15
],
[
-1.8711620000892433,
6.136244000606179,
3.9281745256797073e-16
],
[
0,
0,
19.974803
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
52,
52
] | [
1,
1,
1
] | -0.355939 | 0 | 0.007582 | 63 | 63 | [
"Lu",
"Te"
] |
mp-1225512 | mp-1225512 | DyHoC4 | # generated using pymatgen
data_DyHoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64997600
_cell_length_b 3.64997600
_cell_length_c 6.20009800
_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_DyHoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64997600
_cell_length_b 3.64997600
_cell_length_c 6.20009800
_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
],
[
1.8249879999999998,
1.824988,
3.1000490000000003
],
[
0,
0,
2.448331898828
],
[
1.8249879999999998,
1.824988,
5.547488084716
],
[
1.8249879999999998,
1.824988,
0.6526099152840003
],
[
0,
0,
3.751766101172
]
... | [
[
3.649976,
0,
2.23496571268233e-16
],
[
-2.23496571268233e-16,
3.649976,
2.23496571268233e-16
],
[
0,
0,
6.200098
]
] | [
66,
67,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.192317 | 0 | 0.066117 | 123 | 123 | [
"C",
"Dy",
"Ho"
] |
mp-755699 | mp-755699 | Li4CrCu3O8 | # generated using pymatgen
data_Li4CrCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14217904
_cell_length_b 10.14144136
_cell_length_c 14.33816371
_cell_angle_alpha 19.50460015
_cell_angle_beta 19.50353647
_cell_angle_gamma 33.61800238
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4CrCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86450525
_cell_length_b 5.86450525
_cell_length_c 14.33816371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.3804155517210988,
2.393630748042385,
5.851426680488533
],
[
5.917957780064774,
2.393621173519393,
10.241507946723365
],
[
4.223255053030917,
4.78726149608477,
10.24186299487492
],
[
5.075108110518364,
0.00000478726149569094,
5.851059917881355
],
[
... | [
[
5.0751114999305615,
0,
2.9219339236312285
],
[
1.6856993030656386,
4.7872614960847715,
2.9226323294050234
],
[
0,
0,
5.858275420205125
]
] | [
3,
3,
3,
3,
24,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.624257 | 0 | 0.065834 | 166 | 166 | [
"Cr",
"Cu",
"Li",
"O"
] |
mp-30350 | mp-30350 | Li2AgSn | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62462543
_cell_length_b 4.62462543
_cell_length_c 4.62462543
_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_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54020800
_cell_length_b 6.54020800
_cell_length_c 6.54020800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.335014368455844,
0.9439977129166033,
2.312312715
],
[
4.005043105367532,
2.8319931387498114,
6.936938145
],
[
0,
0,
0
],
[
2.6700287369116884,
1.887995425833208,
4.62462543
]
] | [
[
4.005043105367533,
0,
2.3123127150000005
],
[
1.3350143684558435,
3.775990851666415,
2.3123127150000005
],
[
0,
0,
4.624625429999999
]
] | [
3,
3,
47,
50
] | [
1,
1,
1
] | -0.316576 | 0 | 0.057039 | 225 | 225 | [
"Ag",
"Li",
"Sn"
] |
mp-752757 | mp-752757 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87780700
_cell_length_b 4.85702000
_cell_length_c 10.01471028
_cell_angle_alpha 61.44970906
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85702000
_cell_length_b 4.87780700
_cell_length_c 10.01471028
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.55029094
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4730564536795665,
3.7244202680079996,
7.293473492716832
],
[
4.806176965146404,
1.168405499745,
6.0821731460945445
],
[
0.04462485898412328,
1.1533867319920001,
2.8753666310628767
],
[
2.3777453704509597,
3.7094015002549994,
1.6640662844405893
],
[... | [
[
4.856863189390888,
0,
0.039028706611577965
],
[
-2.9867953647042764e-16,
4.877807,
2.9867953647042764e-16
],
[
0,
0,
8.797185016696334
]
] | [
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.004134 | 1.2882 | 0.042437 | 7 | 7 | [
"F",
"O",
"V"
] |
mp-27609 | mp-27609 | U3Fe2Si7 | # generated using pymatgen
data_U3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.27028149
_cell_length_b 12.27028149
_cell_length_c 4.02515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.26339633
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99471600
_cell_length_b 24.21325000
_cell_length_c 4.02515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.705291220664652e-16,
2.0125775,
1.232348296705491e-16
],
[
1.242159305739111,
4.025155,
7.52912442411161
],
[
2.6992766453803734,
5.4280774903176084e-33,
4.090896681164382
],
[
0.5034356726005417,
2.0125775000000004,
3.0514844601920084
],
[
3.4... | [
[
3.9414359511194825,
0,
-0.6502603847240085
],
[
1.5410582441329304e-15,
4.025155,
2.464696593410982e-16
],
[
0,
0,
12.27028149
]
] | [
92,
92,
92,
26,
26,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.405118 | 0 | 0 | 65 | 65 | [
"Fe",
"Si",
"U"
] |
mp-1228384 | mp-1228384 | Ba2PrNbO6 | # generated using pymatgen
data_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19158820
_cell_length_b 6.19158820
_cell_length_c 6.19158820
_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_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75622801
_cell_length_b 8.75622801
_cell_length_c 8.75622801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.362072670971966,
3.7915579468593408,
9.287382300000003
],
[
1.787357556990654,
1.2638526489531163,
3.0957941
],
[
3.5747151139813114,
2.527705297906228,
6.191588200000002
],
[
0,
0,
0
],
[
2.614099794976683,
3.88622051026593,
4.52775366... | [
[
5.362072670971966,
0,
3.0957941000000013
],
[
1.7873575569906555,
5.055410595812454,
3.095794100000001
],
[
0,
0,
6.1915882
]
] | [
56,
56,
59,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.336285 | 2.8578 | 0.019589 | 225 | 225 | [
"Ba",
"Nb",
"O",
"Pr"
] |
mp-1218709 | mp-1218709 | Sr2NiO3F | # generated using pymatgen
data_Sr2NiO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11198528
_cell_length_b 7.11198528
_cell_length_c 7.11198528
_cell_angle_alpha 148.72243516
_cell_angle_beta 148.72243516
_cell_angle_gamma 44.82002819
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2NiO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83438000
_cell_length_b 3.83438000
_cell_length_c 13.14976800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1640665769789735,
2.3408488481449816,
0.6186239886152892
],
[
1.2293288247591407,
1.3297525104084722,
4.391482641040435
],
[
3.337452160263705,
3.610088122149387,
4.810262805228574
],
[
1.8541862535640539,
0.0086210839867584,
-0.48834921010953336
],
... | [
[
3.6924324777427358,
0,
-1.0336403554716227
],
[
-0.2893519087051413,
3.681077705703887,
-1.0336403555624956
],
[
0,
0,
7.11198528
]
] | [
38,
38,
28,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.595783 | 0 | 0.02692 | 107 | 107 | [
"F",
"Ni",
"O",
"Sr"
] |
mp-1518239 | mp-1518239 | BaNaEuWO6 | # generated using pymatgen
data_BaNaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02595538
_cell_length_b 6.02595538
_cell_length_c 6.02595538
_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_BaNaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52198782
_cell_length_b 8.52198782
_cell_length_c 8.52198782
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7395434803838377,
1.23004299114826,
3.012977690000001
],
[
5.218630441151512,
3.690128973444777,
9.038933069999999
],
[
0,
0,
0
],
[
3.4790869607676744,
2.4600859822965178,
6.025955379999998
],
[
2.679573155132805,
3.590769249529877,
4.... | [
[
5.218630441151511,
0,
3.012977689999999
],
[
1.739543480383838,
4.9201719645930355,
3.0129776899999987
],
[
0,
0,
6.025955379999999
]
] | [
56,
11,
63,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.678484 | 0 | 0.04243 | 216 | 216 | [
"Ba",
"Eu",
"Na",
"O",
"W"
] |
mp-1223402 | mp-1223402 | KNbWO6 | # generated using pymatgen
data_KNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48925602
_cell_length_b 7.48925602
_cell_length_c 7.48925602
_cell_angle_alpha 120.25487197
_cell_angle_beta 119.66494681
_cell_angle_gamma 90.07021132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46038600
_cell_length_b 7.52715200
_cell_length_c 10.58491599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.184236216366977,
2.9546607783602834,
10.939571071443948
],
[
7.261266830677405,
3.179604277976142,
5.58251634581982
],
[
1.1014845143913639,
3.0671325281682122,
5.606641093562505
],
[
2.1878311840457902,
6.134265056336424,
11.204587183227412
],
[
... | [
[
6.469164417495031,
0,
3.715813631453046
],
[
2.1726933393088514,
6.1342650563364245,
3.706636157628517
],
[
0,
0,
7.489256021701294
]
] | [
19,
19,
41,
41,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.590379 | 2.9797 | 0.009506 | 46 | 46 | [
"K",
"Nb",
"O",
"W"
] |
mp-27400 | mp-27400 | RbCdBr3 | # generated using pymatgen
data_RbCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31338900
_cell_length_b 9.73771500
_cell_length_c 16.07411400
_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_RbCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31338900
_cell_length_b 9.73771500
_cell_length_c 16.07411400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2350417499999997,
0.65604933498,
10.835110172208001
],
[
1.0783472499999993,
9.08166566502,
5.2390038277920015
],
[
3.2350417499999993,
5.5249068349799995,
13.276060827792001
],
[
1.0783472499999998,
4.21280816502,
2.7980531722080006
],
[
3.235... | [
[
4.313389,
0,
2.641189016163701e-16
],
[
-5.962630752879584e-16,
9.737715,
5.962630752879584e-16
],
[
0,
0,
16.074114
]
] | [
37,
37,
37,
37,
48,
48,
48,
48,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.567786 | 2.7555 | 0 | 62 | 62 | [
"Br",
"Cd",
"Rb"
] |
mp-1181628 | mp-1181628 | DyCu(WO4)2 | # generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16856200
_cell_length_b 6.07594346
_cell_length_c 6.11311129
_cell_angle_alpha 108.75682750
_cell_angle_beta 91.88409262
_cell_angle_gamma 114.26374054
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16856200
_cell_length_b 6.07594346
_cell_length_c 6.11311129
_cell_angle_alpha 108.75682750
_cell_angle_beta 91.88409262
_cell_angle_gamma 114.26374054
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.46489017766848817,
4.682191944994039,
-0.05382012744664125
],
[
2.1834942784778986,
4.71635920391172,
2.9749412493550382
],
[
2.1737851848558716,
2.0536310041886283,
5.003036549044917
],
[
-0.47189445611764536,
2.1797917919787446,
3.0096699528453685
... | [
[
5.165767784923673,
0,
-0.16993039777737234
],
[
-2.5624525615378713,
5.151101902258536,
-1.9537336030107257
],
[
0,
0,
6.11311129
]
] | [
66,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.381408 | 1.4855 | 0.034384 | 1 | 1 | [
"Cu",
"Dy",
"O",
"W"
] |
mp-19340 | mp-19340 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97104743
_cell_length_b 5.22914873
_cell_length_c 5.18405595
_cell_angle_alpha 69.94714246
_cell_angle_beta 90.00033615
_cell_angle_gamma 89.99975715
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98753908
_cell_length_b 2.98753908
_cell_length_c 14.73771098
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.00003794860676291004,
4.869776471654159,
-1.7775430961213206
],
[
1.485504740702249,
2.434885800936409,
-0.8887769557281578
],
[
1.4855207438253804,
0.00001460934402426644,
2.6145679650867675
],
[
-0.00001303230339312017,
2.4349004102804326,
1.7258036... | [
[
2.9710474299733125,
0,
-0.000012592879868708758
],
[
-0.00003794864471155475,
4.8697813414355,
-1.777544873666194
],
[
0,
0,
5.22914873
]
] | [
3,
3,
23,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.493781 | 0 | 0 | 166 | 166 | [
"Li",
"V",
"O"
] |
mp-1188528 | mp-1188528 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54876700
_cell_length_b 5.61188000
_cell_length_c 8.02617100
_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_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54876700
_cell_length_b 5.61188000
_cell_length_c 8.02617100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7574486631159996,
5.551243636600001,
2.0925511984360003
],
[
2.791318336884,
0.060636363400000004,
6.105636698435999
],
[
5.5318321631159995,
2.8665763633999997,
6.105636698436
],
[
0.016934836883999833,
2.7453036366,
2.092551198436
],
[
2.7857... | [
[
5.548767,
0,
3.397639872882231e-16
],
[
-3.4362854395995246e-16,
5.61188,
3.4362854395995246e-16
],
[
0,
0,
8.026171
]
] | [
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.829356 | 2.3517 | 0.016162 | 33 | 33 | [
"Na",
"Nb",
"O"
] |
mp-1227316 | mp-1227316 | BeZnS2 | # generated using pymatgen
data_BeZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34462353
_cell_length_b 6.34462353
_cell_length_c 6.34462374
_cell_angle_alpha 33.48368992
_cell_angle_beta 33.48368992
_cell_angle_gamma 33.48368851
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BeZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65526411
_cell_length_b 3.65526411
_cell_length_c 17.95007994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5483577229676913,
1.5601288594670517,
4.21761284054975
],
[
0.005255070266824639,
0.0032172040478887997,
6.327154043770174
],
[
0.6695886286202577,
0.40992853321428074,
4.118676350716113
],
[
3.1419566097354066,
1.9235357492640415,
2.244281998589209
... | [
[
3.5003261696290218,
0,
1.0529354986501867
],
[
1.5917961819452413,
3.1174457828379842,
1.0529354986501867
],
[
0,
0,
6.34462374
]
] | [
4,
30,
16,
16
] | [
1,
1,
1
] | -1.127907 | 3.0529 | 0.057762 | 160 | 160 | [
"Be",
"S",
"Zn"
] |
mp-1184122 | mp-1184122 | Dy3Al | # generated using pymatgen
data_Dy3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83191033
_cell_length_b 6.83191033
_cell_length_c 5.29190300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83191033
_cell_length_b 6.83191033
_cell_length_c 5.29190300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3229757500000003,
1.0360867591685208,
1.7945550243845898
],
[
1.3229757500000021,
3.8444282752372474,
3.4159519651001773
],
[
1.322975750000001,
1.0360867591685208,
5.037348590160412
],
[
3.9689272500000015,
4.8805209510134775,
1.621400473126414
],
... | [
[
5.291903,
0,
3.2403560351741377e-16
],
[
2.265213908303265e-15,
5.9166077101819985,
-3.4159548324889975
],
[
0,
0,
6.831910330000001
]
] | [
66,
66,
66,
66,
66,
66,
13,
13
] | [
1,
1,
1
] | -0.19629 | 0 | 0.018932 | 194 | 194 | [
"Al",
"Dy"
] |
mp-70 | mp-70 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88798248
_cell_length_b 4.88798248
_cell_length_c 4.88798248
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64415600
_cell_length_b 5.64415600
_cell_length_c 5.64415600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_... | [
[
0,
0,
0
]
] | [
[
4.608434078132633,
0,
-1.6293274940557265
],
[
-2.3042170390663164,
3.991020982444033,
-1.6293274929721369
],
[
0,
0,
4.88798248
]
] | [
37
] | [
1,
1,
1
] | 0.009212 | 0 | 0.009212 | 229 | 229 | [
"Rb"
] |
mp-27831 | mp-27831 | Rb2ZrCl6 | # generated using pymatgen
data_Rb2ZrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38781205
_cell_length_b 7.38781205
_cell_length_c 7.38781205
_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_Rb2ZrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44794400
_cell_length_b 10.44794400
_cell_length_c 10.44794400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.398032913684791,
4.52409245952124,
11.081718075000001
],
[
2.13267763789493,
1.5080308198404129,
3.693906025
],
[
0,
0,
0
],
[
6.4970232789253215,
4.594089218054953,
7.387812050000002
],
[
5.381189277357591,
1.4380340613067006,
5.455130... | [
[
6.3980329136847915,
0,
3.6939060250000013
],
[
2.132677637894929,
6.032123279361654,
3.693906025000001
],
[
0,
0,
7.387812049999999
]
] | [
37,
37,
40,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.35649 | 3.6091 | 0 | 225 | 225 | [
"Rb",
"Zr",
"Cl"
] |
mp-1186444 | mp-1186444 | Pb | # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56390812
_cell_length_b 3.56390812
_cell_length_c 11.60187000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56390812
_cell_length_b 3.56390812
_cell_length_c 11.60187000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | [
[
0,
0,
0
],
[
1.7819540015527287,
1.028811667472729,
8.7014025
],
[
0,
0,
5.800935
],
[
-5.787622244810765e-17,
2.057623334945458,
2.9004675000000004
]
] | [
[
3.5639080031054573,
0,
1.0095729709616453e-15
],
[
-1.7819540015527287,
3.086435002418187,
2.1822643358066304e-16
],
[
0,
0,
11.60187
]
] | [
82,
82,
82,
82
] | [
1,
1,
1
] | 0.017127 | 0 | 0.017127 | 194 | 194 | [
"Pb"
] |
mp-1095614 | mp-1095614 | ErAsS | # generated using pymatgen
data_ErAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80693600
_cell_length_b 3.82107000
_cell_length_c 16.95437300
_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_ErAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80693600
_cell_length_b 3.82107000
_cell_length_c 16.95437300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.951734,
0.84539263215,
14.4841208539
],
[
0.9517339999999999,
1.06514236785,
6.0069343539
],
[
2.855202,
2.97567736785,
2.4702521461000004
],
[
2.855202,
2.75592763215,
10.947438646100002
],
[
2.855202,
0.8499664529400001,
8.50195683895... | [
[
3.806936,
0,
2.331075993479414e-16
],
[
-2.3397305724089886e-16,
3.82107,
2.3397305724089886e-16
],
[
0,
0,
16.954373
]
] | [
68,
68,
68,
68,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.70205 | 0.1106 | 0 | 62 | 62 | [
"As",
"Er",
"S"
] |
mp-555852 | mp-555852 | Rb2Ag2GeS4 | # generated using pymatgen
data_Rb2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91783714
_cell_length_b 11.91783714
_cell_length_c 6.40020668
_cell_angle_alpha 82.00011845
_cell_angle_beta 82.00011845
_cell_angle_gamma 142.54210803
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65343200
_cell_length_b 22.57353200
_cell_length_c 6.40020668
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.68550806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1607525526452753,
1.2651735060270353,
3.877769080070842
],
[
-1.9344422778612533,
6.188957953788897,
8.808728890756539
],
[
0.8437156058835678,
5.330971047175616,
5.582616229904889
],
[
4.9389104363900955,
0.40718659941375424,
0.6516564192191934
],
... | [
[
6.337922149994604,
0,
-0.8907235077870137
],
[
-3.333453991465761,
6.5961445532026515,
-1.5667283222372534
],
[
0,
0,
11.917837139999998
]
] | [
37,
37,
37,
37,
47,
47,
47,
47,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.886496 | 1.938 | 0 | 15 | 15 | [
"Ag",
"Ge",
"Rb",
"S"
] |
mp-1219851 | mp-1219851 | Pr5SiGe2 | # generated using pymatgen
data_Pr5SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90983952
_cell_length_b 8.90983952
_cell_length_c 6.75538800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.08583077
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr5SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89827801
_cell_length_b 15.43896401
_cell_length_c 6.75538800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.052239843604001,
2.5592186193853657,
4.448785096861328
],
[
5.052239843604002,
5.142968756754585,
0.021883214116371303
],
[
1.7031481563960023,
5.142968756754585,
0.021883214116371303
],
[
1.7031481563960011,
2.5592186193853657,
4.448785096861328
],
... | [
[
6.755388,
0,
4.13648214559922e-16
],
[
2.9516216810228565e-15,
7.709465111204929,
-4.443365746286797
],
[
0,
0,
8.90983952
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
14,
14,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.631593 | 0 | 0.026821 | 38 | 38 | [
"Ge",
"Pr",
"Si"
] |
mp-557391 | mp-557391 | Na2Ca2(CO3)3 | # generated using pymatgen
data_Na2Ca2(CO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63845401
_cell_length_b 6.63845401
_cell_length_c 5.00689700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.34372355
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Na2Ca2(CO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19769000
_cell_length_b 11.15659201
_cell_length_c 5.00689700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.006897,
0.44831237927704387,
0.28922932103992915
],
[
2.5034485,
2.3444663500773206,
1.5125355488227212
],
[
2.5034485,
1.3170185438354378,
4.615259621213738
],
[
2.5034484999999997,
4.747800047503015,
-0.7025339315241345
],
[
5.006897,
3.2... | [
[
5.006897,
0,
3.0658401923552427e-16
],
[
-3.703468021395289e-16,
6.048222269431133,
-2.736435459213755
],
[
0,
0,
6.63845401
]
] | [
11,
11,
20,
20,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.46559 | 4.9808 | 0 | 38 | 38 | [
"C",
"Ca",
"Na",
"O"
] |
mp-477 | mp-477 | SmGa2 | # generated using pymatgen
data_SmGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25728255
_cell_length_b 4.25728255
_cell_length_c 4.23239100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000857
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25728255
_cell_length_b 4.25728255
_cell_length_c 4.23239100
_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
],
[
2.116195500000001,
2.457943013998159,
3.676461462767597e-7
],
[
2.1161955000000003,
1.2289715069990796,
2.1286414588230738
]
] | [
[
4.232391,
0,
2.5915920454450323e-16
],
[
1.4115605530709271e-15,
3.6869145209972376,
-2.128640723530781
],
[
0,
0,
4.25728255
]
] | [
62,
31,
31
] | [
1,
1,
1
] | -0.684658 | 0 | 0 | 191 | 191 | [
"Sm",
"Ga"
] |
mp-1103633 | mp-1103633 | Sm2Au | # generated using pymatgen
data_Sm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26960800
_cell_length_b 5.02616300
_cell_length_c 9.22162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02616300
_cell_length_b 7.26960800
_cell_length_c 9.22162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.7696222500000003,
1.101796327695999,
0.7805180014400018
],
[
3.76962225,
4.736600327695999,
3.8302924985600004
],
[
1.2565407499999997,
6.167811672304,
8.44110299856
],
[
1.2565407499999999,
2.533007672304,
5.391328501440001
],
[
3.76962225,
... | [
[
5.026163,
0,
3.0776372149714294e-16
],
[
-4.451351084127996e-16,
7.269608,
4.451351084127996e-16
],
[
0,
0,
9.221621
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.578408 | 0 | 0 | 62 | 62 | [
"Au",
"Sm"
] |
mp-1027293 | mp-1027293 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22709094
_cell_length_b 3.22709094
_cell_length_c 36.41709300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001917
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22709094
_cell_length_b 3.22709094
_cell_length_c 36.41709300
_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,
32.997455133114
],
[
1.6135450024679996,
0.9315810014307592,
12.469103391921
],
[
0,
0,
19.313586769991996
],
[
1.6135450024679996,
0.9315810014307592,
26.156467795971004
],
[
1.6135450024679996,
0.9315810014307592,
21.0317816348250... | [
[
3.2270900049359987,
0,
9.141601974587956e-16
],
[
-1.6135450024679996,
2.7947430042922776,
1.9760232951142114e-16
],
[
0,
0,
36.417093
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.095753 | 0.5818 | 0.051118 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1102032 | mp-1102032 | HfNiP | # generated using pymatgen
data_HfNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70147900
_cell_length_b 6.31854100
_cell_length_c 7.14867600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70147900
_cell_length_b 6.31854100
_cell_length_c 7.14867600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0.92536975,
0.145193753639,
5.839917843948
],
[
0.9253697499999998,
3.304464253639,
4.883096156052001
],
[
2.7761092499999998,
6.173347246361,
1.3087581560520005
],
[
2.77610925,
3.014076746361,
2.2655798439480006
],
[
0.9253697499999999,
0.9... | [
[
3.701479,
0,
2.266502204730573e-16
],
[
-3.868990505465658e-16,
6.318541,
3.868990505465658e-16
],
[
0,
0,
7.148676
]
] | [
72,
72,
72,
72,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.060396 | 0 | 0 | 62 | 62 | [
"Hf",
"Ni",
"P"
] |
mp-780535 | mp-780535 | BaLu2O4 | # generated using pymatgen
data_BaLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81721756
_cell_length_b 5.81721756
_cell_length_c 11.31706800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.20075983
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38208200
_cell_length_b 11.13200799
_cell_length_c 11.31706800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-3.5275682309834776e-16,
1.228405949875821,
8.487801000000001
],
[
1.6910409984883374,
4.337598045972899,
2.8292670000000015
],
[
3.131962511270811e-17,
4.055568623503245,
6.450208174872002
],
[
3.131962511270811e-17,
4.055568623503245,
10.52539382512800... | [
[
3.3820819969766753,
0,
9.580658554453155e-16
],
[
-1.6910409984883377,
5.56600399584872,
3.562018432398888e-16
],
[
0,
0,
11.317068
]
] | [
56,
56,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.715066 | 2.9345 | 0.046885 | 63 | 63 | [
"Ba",
"Lu",
"O"
] |
mp-759725 | mp-759725 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91421800
_cell_length_b 5.65022400
_cell_length_c 10.07165900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91421800
_cell_length_b 5.65022400
_cell_length_c 10.07165900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.303210434894,
0.648374504448,
7.455162851708001
],
[
2.303210434894,
2.1767374955519996,
2.4193333517080005
],
[
4.760319434894,
3.4734865044479997,
7.652325648292001
],
[
4.760319434894,
5.001849495552,
2.616496148292001
],
[
1.282139133072000... | [
[
4.914218,
0,
3.0090906720061537e-16
],
[
-3.459764368032777e-16,
5.650224,
3.459764368032777e-16
],
[
0,
0,
10.071659
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.666257 | 3.1274 | 0.04782 | 33 | 33 | [
"F",
"O",
"V"
] |
mp-1219857 | mp-1219857 | Rb2InGe4As7 | # generated using pymatgen
data_Rb2InGe4As7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71840277
_cell_length_b 8.71840277
_cell_length_c 12.66386822
_cell_angle_alpha 89.85075871
_cell_angle_beta 89.85075871
_cell_angle_gamma 25.82534469
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb2InGe4As7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.99586000
_cell_length_b 3.89652800
_cell_length_c 12.66386822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.15311326
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-2.2809114641230272e-15,
4.575507115134137,
8.434573469490836
],
[
1.9482639998646818,
4.004601220550386,
1.859297142968406
],
[
-3.987620142810702e-15,
7.955750652274414,
1.1487119694175074
],
[
-2.0190481877972325e-16,
0.4389505087498025,
10.9423119303... | [
[
3.896527999729367,
0,
2.385935271328304e-16
],
[
-1.9482639998646878,
8.497899654427584,
0.022709250417246894
],
[
0,
0,
12.66386822
]
] | [
37,
37,
49,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.186097 | 0 | 0.041097 | 8 | 8 | [
"As",
"Ge",
"In",
"Rb"
] |
mp-973092 | mp-973092 | ScCu3 | # generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56734383
_cell_length_b 4.56734383
_cell_length_c 4.56734383
_cell_angle_alpha 128.83191279
_cell_angle_beta 128.83191279
_cell_angle_gamma 75.28118388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94467400
_cell_length_b 3.94467400
_cell_length_c 7.23336800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
2.4645394760191013,
0.8657931840568882,
0.5802252773007117
],
[
0.2777987181513823,
2.597379552170665,
0.5802252771319267
],
[
1.371169097085242,
1.7315863681137764,
-1.7034466377836808
]
] | [
[
3.557909854952961,
0,
-1.7034466376148958
],
[
-0.8155716607824772,
3.4631727362275537,
-1.703446637952466
],
[
0,
0,
4.56734383
]
] | [
21,
29,
29,
29
] | [
1,
1,
1
] | -0.164098 | 0 | 0.030542 | 139 | 139 | [
"Sc",
"Cu"
] |
mp-31036 | mp-31036 | CuTe2Br | # generated using pymatgen
data_CuTe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22846400
_cell_length_b 8.39697300
_cell_length_c 12.77589753
_cell_angle_alpha 64.63235631
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuTe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39697300
_cell_length_b 5.22846400
_cell_length_c 12.77589753
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.36764369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.6809237805759997,
3.499438222433601,
2.1015050170223635
],
[
3.2951557805759997,
0.5705657114887003,
2.822005661560758
],
[
4.547540219424001,
4.640569645411,
7.745516340143878
],
[
1.9333082194239994,
7.569442156355901,
7.025015695605484
],
[
... | [
[
5.228464,
0,
3.2015108510285833e-16
],
[
-4.984317290195081e-16,
8.1400078678446,
-2.061413950218877
],
[
0,
0,
11.908435307385117
]
] | [
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.547726 | 0.7913 | 0 | 14 | 14 | [
"Br",
"Cu",
"Te"
] |
mp-862257 | mp-862257 | Sc2ZnAu | # generated using pymatgen
data_Sc2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78635772
_cell_length_b 4.78635772
_cell_length_c 4.78635772
_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_Sc2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76893200
_cell_length_b 6.76893200
_cell_length_c 6.76893200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.145107377119765,
2.93103353510777,
7.179536580000001
],
[
1.3817024590399214,
0.9770111783692557,
2.39317886
],
[
0,
0,
0
],
[
2.7634049180798437,
1.954022356738513,
4.78635772
]
] | [
[
4.145107377119765,
0,
2.3931788600000004
],
[
1.3817024590399218,
3.908044713477026,
2.3931788600000004
],
[
0,
0,
4.78635772
]
] | [
21,
21,
30,
79
] | [
1,
1,
1
] | -0.599019 | 0 | 0 | 225 | 225 | [
"Sc",
"Zn",
"Au"
] |
mp-1217145 | mp-1217145 | Ti2As4W3 | # generated using pymatgen
data_Ti2As4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00501487
_cell_length_b 7.00501487
_cell_length_c 9.58238927
_cell_angle_alpha 47.05336706
_cell_angle_beta 47.05336706
_cell_angle_gamma 27.78606345
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2As4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.60017600
_cell_length_b 3.36394800
_cell_length_c 9.58238927
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.57553564
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.262126673407339,
0.0037330247839132548,
0.8215678520284668
],
[
2.1713042356506427,
0.43617232748440576,
5.248606014027425
],
[
2.7050099966596095,
1.5741533143446167,
3.082592839486922
],
[
2.164726733427522,
5.263218161595449,
5.275300416658405
],
... | [
[
3.266256830103753,
0,
0.8048058560544374
],
[
1.615325673270541,
6.799680845016143,
0.47465429958523764
],
[
0,
0,
7.030357732246357
]
] | [
22,
22,
33,
33,
33,
33,
74,
74,
74
] | [
1,
1,
1
] | -0.372183 | 0 | 0.066768 | 8 | 8 | [
"As",
"Ti",
"W"
] |
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