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-505571 | mp-505571 | Mn3SnN | # generated using pymatgen
data_Mn3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87894100
_cell_length_b 3.87894100
_cell_length_c 3.87894100
_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_Mn3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87894100
_cell_length_b 3.87894100
_cell_length_c 3.87894100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1875831699328584e-16,
1.9394705,
1.9394705000000003
],
[
1.9394704999999999,
1.9394705,
2.3751663398657167e-16
],
[
1.9394705,
0,
1.9394705000000003
],
[
0,
0,
0
],
[
1.9394704999999999,
1.9394705,
1.9394705000000003
]
] | [
[
3.878941,
0,
2.3751663398657167e-16
],
[
-2.3751663398657167e-16,
3.878941,
2.3751663398657167e-16
],
[
0,
0,
3.878941
]
] | [
25,
25,
25,
50,
7
] | [
1,
1,
1
] | -0.20858 | 0 | 0.03567 | 221 | 221 | [
"Mn",
"N",
"Sn"
] |
mp-1185156 | mp-1185156 | LaCe3 | # generated using pymatgen
data_LaCe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91054902
_cell_length_b 5.91054902
_cell_length_c 5.91054902
_cell_angle_alpha 132.17128998
_cell_angle_beta 132.17128998
_cell_angle_gamma 69.95862716
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79192600
_cell_length_b 4.79192600
_cell_length_c 9.68572400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
3.0700674356667035,
1.073756404678163,
1.0127684340265546
],
[
0.4491007969736579,
3.2212692140344883,
1.012768433769216
],
[
1.7595841163201806,
2.147512809356326,
-1.9425060761021153
]
] | [
[
4.3805507550132265,
0,
-1.9425060758447765
],
[
-0.861382522372865,
4.295025618712651,
-1.942506076359454
],
[
0,
0,
5.910549020000001
]
] | [
57,
58,
58,
58
] | [
1,
1,
1
] | 0.06555 | 0 | 0.06555 | 139 | 139 | [
"Ce",
"La"
] |
mp-1078557 | mp-1078557 | PrPt | # generated using pymatgen
data_PrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67726300
_cell_length_b 5.75131900
_cell_length_c 7.37516000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67726300
_cell_length_b 5.75131900
_cell_length_c 7.37516000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
1.1693157499999998,
2.091173837081,
5.02423187292
],
[
1.16931575,
0.7844856629189999,
1.3366518729200003
],
[
3.5079472499999995,
3.6601451629189996,
2.3509281270800004
],
[
3.5079472499999995,
4.966833337081,
6.038508127080001
],
[
1.1693157499... | [
[
4.677263,
0,
2.8639975808601733e-16
],
[
-3.521667202112678e-16,
5.751319,
3.521667202112678e-16
],
[
0,
0,
7.37516
]
] | [
59,
59,
59,
59,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.111368 | 0 | 0 | 62 | 62 | [
"Pr",
"Pt"
] |
mp-1227946 | mp-1227946 | BaGa2 | # generated using pymatgen
data_BaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47392442
_cell_length_b 4.47347724
_cell_length_c 5.11251884
_cell_angle_alpha 90.00022602
_cell_angle_beta 90.00045209
_cell_angle_gamma 59.99668671
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47347702
_cell_length_b 4.47347702
_cell_length_c 5.11251884
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.237185210409346,
3.874401016146437,
5.096052516649819
],
[
2.2370423936922412,
1.2917352819492636,
2.492882015405979
],
[
0.0004670929397324803,
2.582935224743847,
2.492882014702048
]
] | [
[
4.473477239965193,
0,
-0.000017646942487546296
],
[
-2.236290978078304,
3.8744028371157704,
-0.000017654374786010716
],
[
0,
0,
5.11251884
]
] | [
56,
31,
31
] | [
1,
1,
1
] | -0.462224 | 0 | 0.001087 | 183 | 183 | [
"Ba",
"Ga"
] |
mp-1106332 | mp-1106332 | Cs3FeBr5 | # generated using pymatgen
data_Cs3FeBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25753372
_cell_length_b 10.25753372
_cell_length_c 10.25753372
_cell_angle_alpha 120.23243066
_cell_angle_beta 120.23243066
_cell_angle_gamma 89.59788754
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cs3FeBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22147600
_cell_length_b 10.22147600
_cell_length_c 14.55715800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.488210153432064,
6.957751425148116,
-7.639158770543589
],
[
2.4476393167709216,
1.4075045011322236,
7.71114746312542
],
[
-0.4645359647708212,
5.590132464272395,
-4.260165320926533
],
[
6.400385434973807,
2.775123462007945,
4.332154013508364
],
[
... | [
[
8.862405976661575,
0,
-5.092772513831644
],
[
-2.9265565064585894,
8.36525592628034,
-5.0927725135865245
],
[
0,
0,
10.25753372
]
] | [
55,
55,
55,
55,
55,
55,
26,
26,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.666317 | 0 | 0.006294 | 140 | 140 | [
"Br",
"Cs",
"Fe"
] |
mp-1215985 | mp-1215985 | YErAl2O6 | # generated using pymatgen
data_YErAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18643900
_cell_length_b 5.38244200
_cell_length_c 7.41010600
_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_YErAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18643900
_cell_length_b 5.38244200
_cell_length_c 7.41010600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.365387117579,
2.9992043312400005,
2.672541473691049e-16
],
[
3.821051882421,
0.30798333124,
2.5283048789883256e-16
],
[
1.2301040427029997,
2.3686781631500002,
3.705053
],
[
3.956334957297,
5.05989916315,
3.7050530000000004
],
[
3.887915454009,... | [
[
5.186439,
0,
3.1757779601614995e-16
],
[
-3.2957951834481393e-16,
5.382442,
3.2957951834481393e-16
],
[
0,
0,
7.410106
]
] | [
39,
39,
68,
68,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.740955 | 5.6776 | 0.019938 | 26 | 26 | [
"Al",
"Er",
"O",
"Y"
] |
mp-1220906 | mp-1220906 | NaTbTi2O6 | # generated using pymatgen
data_NaTbTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34677900
_cell_length_b 5.54270300
_cell_length_c 7.64938900
_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_NaTbTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34677900
_cell_length_b 5.54270300
_cell_length_c 7.64938900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6478051624849996,
4.334731850883,
3.8246945000000006
],
[
5.3211946624849995,
1.207971149117,
3.99796100614036e-16
],
[
0.08740914309199989,
1.7680280310490002,
3.8246945
],
[
2.7607986430919995,
3.774674968951,
4.0018234199502257e-16
],
[
2.73... | [
[
5.346779,
0,
3.2739578940491427e-16
],
[
-3.3939267437872164e-16,
5.542703,
3.3939267437872164e-16
],
[
0,
0,
7.649389
]
] | [
11,
11,
65,
65,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.440124 | 2.3459 | 0.010126 | 31 | 31 | [
"Na",
"O",
"Tb",
"Ti"
] |
mp-1111909 | mp-1111909 | K2RbRhF6 | # generated using pymatgen
data_K2RbRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53426770
_cell_length_b 6.53426770
_cell_length_c 6.53426770
_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_K2RbRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24085000
_cell_length_b 9.24085000
_cell_length_c 9.24085000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8862806077760381,
1.3338018089791188,
3.2671338499999987
],
[
5.658841823328115,
4.001405426937357,
9.801401550000001
],
[
3.7725612155520762,
2.6676036179582376,
6.5342677
],
[
0,
0,
0
],
[
2.7070541160764092,
4.174458208841543,
4.6887... | [
[
5.658841823328115,
0,
3.267133850000001
],
[
1.8862806077760381,
5.335207235916475,
3.2671338500000005
],
[
0,
0,
6.5342677
]
] | [
19,
19,
37,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.565163 | 2.2526 | 0.051758 | 225 | 225 | [
"F",
"K",
"Rb",
"Rh"
] |
mp-1723 | mp-1723 | UAl3 | # generated using pymatgen
data_UAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25955700
_cell_length_b 4.25955700
_cell_length_c 4.25955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UA... | # generated using pymatgen
data_UAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25955700
_cell_length_b 4.25955700
_cell_length_c 4.25955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UA... | [
[
0,
0,
0
],
[
-1.3041132114589256e-16,
2.1297785,
2.1297785
],
[
2.1297785,
2.1297785,
2.6082264229178513e-16
],
[
2.1297785,
0,
2.1297785
]
] | [
[
4.259557,
0,
2.6082264229178513e-16
],
[
-2.6082264229178513e-16,
4.259557,
2.6082264229178513e-16
],
[
0,
0,
4.259557
]
] | [
92,
13,
13,
13
] | [
1,
1,
1
] | -0.126405 | 0 | 0.02288 | 221 | 221 | [
"U",
"Al"
] |
mp-1224779 | mp-1224779 | GdAlNi4 | # generated using pymatgen
data_GdAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92005492
_cell_length_b 4.92005492
_cell_length_c 4.02118600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.27221918
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04798000
_cell_length_b 8.44663599
_cell_length_c 4.02118600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3266376492542637e-16,
2.1665636984931833,
1.2948078050312082
],
[
2.010593,
0,
1.2311331409190372e-16
],
[
-2.210661219761932e-16,
3.6102837508758947,
-1.1209263634878561
],
[
-4.426140787465954e-17,
0.7228436461104717,
3.710541973550272
],
[
... | [
[
4.021186,
0,
2.4622662818380744e-16
],
[
-2.653275298508528e-16,
4.333127396986367,
-2.3304393099375837
],
[
0,
0,
4.92005492
]
] | [
64,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.515294 | 0 | 0 | 65 | 65 | [
"Al",
"Gd",
"Ni"
] |
mp-548 | mp-548 | NbCr2 | # generated using pymatgen
data_NbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91941400
_cell_length_b 4.91941400
_cell_length_c 4.91941400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95710200
_cell_length_b 6.95710200
_cell_length_c 6.95710200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
4.26033749573282,
3.012513533375992,
7.3791210000000005
],
[
0,
0,
0
],
[
2.840224997155214,
3.5145991222719917,
4.9194140000000015
],
[
2.1301687478664095,
1.506256766687997,
3.6895605000000007
],
[
2.13016874786641,
1.5062567666879974,
... | [
[
4.26033749573282,
0,
2.4597070000000003
],
[
1.4201124985776068,
4.016684711167988,
2.4597070000000003
],
[
0,
0,
4.919414
]
] | [
41,
41,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.029467 | 0 | 0 | 227 | 227 | [
"Nb",
"Cr"
] |
mp-1080049 | mp-1080049 | Sr(ZnSn)2 | # generated using pymatgen
data_Sr(ZnSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66054700
_cell_length_b 4.67456300
_cell_length_c 11.51388468
_cell_angle_alpha 89.34181892
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(ZnSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67456300
_cell_length_b 4.66054700
_cell_length_c 11.51388468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.65818108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.49541025,
1.2072384257008655,
8.680852856749436
],
[
1.1651367500000003,
3.4670161477399977,
2.7793343034179596
],
[
3.49541025,
1.1985489864488388,
4.139807479338722
],
[
1.1651367500000003,
3.475705586992024,
7.320379680828671
],
[
3.49541025... | [
[
4.660547,
0,
2.8537619829129e-16
],
[
-2.8621554508821147e-16,
4.674254573440863,
-0.053697519832607614
],
[
0,
0,
11.51388468
]
] | [
38,
38,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.359108 | 0 | 0 | 11 | 11 | [
"Sn",
"Sr",
"Zn"
] |
mp-1185956 | mp-1185956 | MgSc2 | # generated using pymatgen
data_MgSc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18761572
_cell_length_b 6.18761572
_cell_length_c 7.68694024
_cell_angle_alpha 76.25559973
_cell_angle_beta 76.25559973
_cell_angle_gamma 30.58705878
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93699000
_cell_length_b 3.26414200
_cell_length_c 7.68694024
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.25947728
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.632070999732987,
1.6154786946078032,
-0.2164762309951171
],
[
-3.6097073479392364e-16,
4.169128049383016,
6.433294922415678
],
[
1.6320709997329865,
5.491107367014213,
3.933917390227263
],
[
1.6320709997329867,
2.2698796863419974,
4.296913459405828
]... | [
[
3.264141999465975,
0,
1.9987105258042239e-16
],
[
-1.6320709997329883,
5.784606743990819,
-1.4701215485794412
],
[
0,
0,
7.68694024
]
] | [
12,
12,
21,
21,
21,
21
] | [
1,
1,
1
] | -0.015724 | 0 | 0.023043 | 12 | 12 | [
"Mg",
"Sc"
] |
mp-1220497 | mp-1220497 | NbV(Cu3Se4)2 | # generated using pymatgen
data_NbV(Cu3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64957900
_cell_length_b 5.64957900
_cell_length_c 11.29254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NbV(Cu3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64957900
_cell_length_b 5.64957900
_cell_length_c 11.29254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
0,
0,
5.64627
],
[
0,
0,
2.84393585868
],
[
0,
0,
8.44860414132
],
[
-1.7296847097200261e-16,
2.8247895,
1.7296847097200261e-16
],
[
-1.7296847097200261e-16,
2.8247895,
5.64627
],
[
2.8247895,
0,
... | [
[
5.649579,
0,
3.4593694194400523e-16
],
[
-3.4593694194400523e-16,
5.649579,
3.4593694194400523e-16
],
[
0,
0,
11.29254
]
] | [
41,
23,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.735497 | 1.0094 | 0.001737 | 111 | 111 | [
"Cu",
"Nb",
"Se",
"V"
] |
mp-1225683 | mp-1225683 | Dy(CrFe5)2 | # generated using pymatgen
data_Dy(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67584400
_cell_length_b 6.39946970
_cell_length_c 6.39946970
_cell_angle_alpha 97.19599534
_cell_angle_beta 111.42792879
_cell_angle_gamma 68.57207121
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67584400
_cell_length_b 8.38467800
_cell_length_c 8.46442600
_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
],
[
3.544732994760756,
2.190604625814172,
3.7668091476401524
],
[
2.963625504245244,
3.7662530495156687,
5.247495718954294
],
[
3.845096293349662,
4.611298836195635,
3.001470702920534
],
[
2.663262205656338,
1.345558839134206,
6.... | [
[
4.352639592241483,
0,
1.7082288173391447
],
[
2.1557189067645166,
5.95685767532984,
0.9066063490292016
],
[
0,
0,
6.399469700226101
]
] | [
66,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.003862 | 0 | 0.025194 | 71 | 71 | [
"Cr",
"Dy",
"Fe"
] |
mp-1228180 | mp-1228180 | Ba3LaTa3O12 | # generated using pymatgen
data_Ba3LaTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89948442
_cell_length_b 9.89948442
_cell_length_c 9.89948440
_cell_angle_alpha 34.13943714
_cell_angle_beta 34.13943714
_cell_angle_gamma 34.13944297
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3LaTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81169352
_cell_length_b 5.81169352
_cell_length_c 27.94048650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.7337675040731915,
3.518677100749861,
11.025438653481995
],
[
2.324782845563692,
1.426664083796559,
2.3284233372924605
],
[
1.0746531076256853,
0.6594891192162831,
6.399689004232755
],
[
6.892647779928364,
4.22985443507071,
7.251342784867885
],
[
... | [
[
5.555677991888657,
0,
1.705936094640059
],
[
2.515924138392892,
4.953350752713558,
1.7059360946400595
],
[
0,
0,
9.8994844
]
] | [
56,
56,
56,
57,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.46755 | 3.1427 | 0.052412 | 160 | 160 | [
"Ba",
"La",
"O",
"Ta"
] |
mp-22173 | mp-22173 | LiFe(GeO3)2 | # generated using pymatgen
data_LiFe(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61996800
_cell_length_b 6.61996800
_cell_length_c 5.27105948
_cell_angle_alpha 80.97209836
_cell_angle_beta 80.97209836
_cell_angle_gamma 85.01097528
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiFe(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76064800
_cell_length_b 8.94570600
_cell_length_c 5.27105948
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.28939966
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.163903679339366,
1.7636232460892936,
5.606512431999633
],
[
2.0021928438344054,
4.760968495391756,
2.4162710707269746
],
[
4.768305686551722,
5.8699794520582556,
1.8024587773118603
],
[
1.3977908366220484,
0.6546122894227947,
6.220324725414747
],
[... | [
[
5.205761825696696,
0,
0.8271105463097881
],
[
0.9603346974770753,
6.52459174148105,
0.5757049564168185
],
[
0,
0,
6.619968
]
] | [
3,
3,
26,
26,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.064707 | 1.7693 | 0.006712 | 15 | 15 | [
"Fe",
"Ge",
"Li",
"O"
] |
mvc-3242 | mvc-3242 | ZnSnF4 | # generated using pymatgen
data_ZnSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16878900
_cell_length_b 5.57315539
_cell_length_c 6.66847791
_cell_angle_alpha 107.73141298
_cell_angle_beta 110.35510676
_cell_angle_gamma 89.87441122
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16878900
_cell_length_b 5.57315539
_cell_length_c 6.66847791
_cell_angle_alpha 107.73141298
_cell_angle_beta 110.35510676
_cell_angle_gamma 89.87441122
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1511034067972905,
3.9668180013238414,
5.9650249831303945
],
[
1.0487275949951587,
1.3451621639969795,
4.232520323928866
],
[
4.479990211215323,
2.517493160605487,
2.896439152515682
],
[
2.4889766965247495,
0.03392299362347288,
7.349090831159766
],
... | [
[
4.846023041026959,
0,
1.7978988882461715
],
[
-0.6166898498275702,
5.272457821490925,
1.6973341305720786
],
[
0,
0,
6.66847791
]
] | [
30,
30,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.564868 | 3.0396 | 0.021454 | 1 | 1 | [
"F",
"Sn",
"Zn"
] |
mp-30189 | mp-30189 | K5(DyI4)3 | # generated using pymatgen
data_K5(DyI4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.86979146
_cell_length_b 14.86979146
_cell_length_c 4.44776200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999761
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K5(DyI4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.86979146
_cell_length_b 14.86979146
_cell_length_c 4.44776200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2238810000000013,
3.6481646393141407,
2.106268633653113
],
[
2.2238810000000035,
9.229452824157296,
-5.328627329161218
],
[
2.223881,
5.230850664444558e-16,
10.6572538883393
],
[
2.2238810000000018,
4.292539154490479,
7.43489555094373
],
[
2.22... | [
[
4.447762,
0,
2.723468748334615e-16
],
[
4.9302843137401806e-15,
12.877617463471438,
-7.4348962671688055
],
[
0,
0,
14.86979146
]
] | [
19,
19,
19,
19,
19,
66,
66,
66,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.589149 | 0 | 0.023268 | 189 | 189 | [
"Dy",
"I",
"K"
] |
mp-18748 | mp-18748 | Co3O4 | # generated using pymatgen
data_Co3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93826460
_cell_length_b 5.94488702
_cell_length_c 5.93826847
_cell_angle_alpha 59.96307505
_cell_angle_beta 60.03931462
_cell_angle_gamma 59.96295234
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Co3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40036303
_cell_length_b 8.40036303
_cell_length_c 8.40036303
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-3.4247013140383986,
4.8449077277495105,
5.922961867104587
],
[
2.583717966355441,
1.819741979435681,
1.4697968383250901
],
[
-1.710180929520044,
4.22518276823769,
2.957743283019782
],
[
0.005130438658575176,
3.6331122385790473,
-0.00884315419834462
],... | [
[
5.1465064861790735,
0,
-2.962507614641958
],
[
-3.4276713963026872,
4.849102201153508,
-0.010158010034516711
],
[
0,
0,
5.93826847
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.290615 | 0 | 0.01048 | 227 | 227 | [
"Co",
"O"
] |
mp-1186985 | mp-1186985 | ScNi3 | # generated using pymatgen
data_ScNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71981700
_cell_length_b 3.71981700
_cell_length_c 3.71981700
_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_ScNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71981700
_cell_length_b 3.71981700
_cell_length_c 3.71981700
_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
],
[
-1.1388654956159774e-16,
1.8599085,
1.8599085000000002
],
[
1.8599085,
0,
1.8599085000000002
],
[
1.8599084999999997,
1.8599085,
2.277730991231955e-16
]
] | [
[
3.719817,
0,
2.277730991231955e-16
],
[
-2.277730991231955e-16,
3.719817,
2.277730991231955e-16
],
[
0,
0,
3.719817
]
] | [
21,
28,
28,
28
] | [
1,
1,
1
] | -0.398235 | 0 | 0.02394 | 221 | 221 | [
"Ni",
"Sc"
] |
mp-1218395 | mp-1218395 | Sr3Ca(PbO4)2 | # generated using pymatgen
data_Sr3Ca(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52520200
_cell_length_b 6.15233031
_cell_length_c 10.19959802
_cell_angle_alpha 89.74524703
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3Ca(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15233031
_cell_length_b 3.52520200
_cell_length_c 10.19959802
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.25475297
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.7626009999999999,
2.635515359049352,
8.410526303038555
],
[
1.762601,
0.4625337729934085,
3.2015990690282607
],
[
1.7626009999999996,
5.705374792260548,
6.957789834034541
],
[
1.7626009999999999,
3.5303875663488453,
1.8863238644464633
],
[
-1.8... | [
[
3.525202,
0,
2.158563672823924e-16
],
[
-3.7671785730033263e-16,
6.15226949619463,
0.027354881424840216
],
[
0,
0,
10.19959802
]
] | [
38,
38,
38,
20,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.482143 | 1.8662 | 0.005802 | 6 | 6 | [
"Ca",
"O",
"Pb",
"Sr"
] |
mp-1282721 | mp-1282721 | Fe2OF3 | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75504180
_cell_length_b 5.73726800
_cell_length_c 5.75882211
_cell_angle_alpha 105.81720065
_cell_angle_beta 67.09819620
_cell_angle_gamma 70.25570863
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17014673
_cell_length_b 6.93317830
_cell_length_c 6.36315332
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.85350455
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.321455974084018,
1.1811776356698311,
1.0247283243868885
],
[
-0.8474697389345219,
3.492592644268091,
1.2405276293065546
],
[
-2.72404129906708,
4.674009656460525,
-1.411032098956129
],
[
1.0587601132044822,
2.361078596552445,
3.857233124934507
],
[... | [
[
5.399972170956651,
0,
-1.9381807595571994
],
[
-2.9278776074129103,
4.693657305943203,
-1.5757984224224184
],
[
0,
0,
5.7550418
]
] | [
26,
26,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.295641 | 1.6619 | 0.060998 | 8 | 8 | [
"F",
"Fe",
"O"
] |
mp-1079784 | mp-1079784 | Sr(RuO3)2 | # generated using pymatgen
data_Sr(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30833159
_cell_length_b 5.30833159
_cell_length_c 10.52189600
_cell_angle_alpha 89.99992002
_cell_angle_beta 90.00017216
_cell_angle_gamma 119.99987022
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30833159
_cell_length_b 5.30833159
_cell_length_c 5.26094800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
5.308339348769437,
0.000004597147002673706,
5.260939459712483
],
[
5.308342002927912,
3.0647646684491376,
2.630394541599747
],
[
2.654171001463956,
1.5323823342245686,
7.891445402175873
],
[
5.308342002927912,
3.0647646684491376,... | [
[
5.308342002940439,
0,
-0.000008540280107639021
],
[
2.654171001451428,
4.597147002673706,
-0.000015950256272520896
],
[
0,
0,
10.521896
]
] | [
38,
38,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.912423 | 0.0496 | 0 | 162 | 162 | [
"O",
"Ru",
"Sr"
] |
mp-1214488 | mp-1214488 | Ba4As3 | # generated using pymatgen
data_Ba4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71708089
_cell_length_b 8.71708089
_cell_length_c 8.71708089
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06561800
_cell_length_b 10.06561800
_cell_length_c 10.06561800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.118132731734868,
7.1174667421581885,
3.9632208264632265
],
[
6.1639070106663025,
3.5587333710790943,
-3.172581590881721
],
[
1.4955693043546672,
4.527064721349716,
1.0575271964040622
],
[
-2.9911386087093343,
7.1174667421581885,
5.416067642107374
],
... | [
[
8.218542680888403,
0,
-2.905693631288295
],
[
-4.109271340444201,
7.117466742158189,
-2.905693629355853
],
[
0,
0,
8.71708089
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.051276 | 0 | 0 | 220 | 220 | [
"As",
"Ba"
] |
mp-10219 | mp-10219 | YOF | # generated using pymatgen
data_YOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87601900
_cell_length_b 3.87601900
_cell_length_c 5.52008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOF... | # generated using pymatgen
data_YOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87601900
_cell_length_b 3.87601900
_cell_length_c 5.52008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOF... | [
[
1.9380095,
0,
3.9194060022880004
],
[
-1.1866885654460811e-16,
1.9380095,
1.6006819977120004
],
[
0,
0,
2.760044
],
[
1.9380094999999997,
1.9380095,
2.7600440000000006
],
[
1.9380094999999997,
1.9380095,
2.3733771308921623e-16
],
[
... | [
[
3.876019,
0,
2.3733771308921623e-16
],
[
-2.3733771308921623e-16,
3.876019,
2.3733771308921623e-16
],
[
0,
0,
5.520088
]
] | [
39,
39,
8,
8,
9,
9
] | [
1,
1,
1
] | -4.219765 | 4.9587 | 0.009326 | 129 | 129 | [
"Y",
"O",
"F"
] |
mp-31436 | mp-31436 | TbGe2Pd | # generated using pymatgen
data_TbGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61454037
_cell_length_b 9.61454037
_cell_length_c 9.61454037
_cell_angle_alpha 153.90509439
_cell_angle_beta 125.39747386
_cell_angle_gamma 61.49001391
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34111800
_cell_length_b 8.81978600
_cell_length_c 16.52645200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8707949189476851,
2.0229416964578126,
-1.541746755641502
],
[
1.4207748277081662,
5.7581120511249635,
6.13088150050221
],
[
0.9814769754880954,
2.3201468254004847,
4.2352376420740505
],
[
2.3100927711677564,
5.460906922182292,
0.35389710278665615
],
... | [
[
4.229045198893647,
0,
-0.9800419345334475
],
[
-0.9374754522377954,
7.781053747582777,
-4.045363690605845
],
[
0,
0,
9.61454037
]
] | [
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.773974 | 0 | 0 | 71 | 71 | [
"Ge",
"Pd",
"Tb"
] |
mp-1654 | mp-1654 | CeNi2 | # generated using pymatgen
data_CeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07288729
_cell_length_b 5.07288729
_cell_length_c 5.07288729
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17414601
_cell_length_b 7.17414601
_cell_length_c 7.17414601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.9288328424501313,
2.0709975638583575,
5.072887290000001
],
[
1.4644164212250672,
1.0354987819291785,
2.536443645000002
],
[
2.9288328424501304,
3.6242457367521275,
7.609330935
],
[
5.125457474287729,
3.624245736752127,
6.341109112500001
],
[
5.... | [
[
4.393249263675197,
0,
2.5364436450000007
],
[
1.4644164212250645,
4.141995127716718,
2.5364436450000003
],
[
0,
0,
5.07288729
]
] | [
58,
58,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.377352 | 0 | 0 | 227 | 227 | [
"Ce",
"Ni"
] |
mp-20369 | mp-20369 | CeIn3 | # generated using pymatgen
data_CeIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70762000
_cell_length_b 4.70762000
_cell_length_c 4.70762000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70762000
_cell_length_b 4.70762000
_cell_length_c 4.70762000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
2.35381,
0,
2.35381
],
[
-1.4412929411505159e-16,
2.35381,
2.35381
],
[
2.35381,
2.35381,
2.8825858823010317e-16
]
] | [
[
4.70762,
0,
2.8825858823010317e-16
],
[
-2.8825858823010317e-16,
4.70762,
2.8825858823010317e-16
],
[
0,
0,
4.70762
]
] | [
58,
49,
49,
49
] | [
1,
1,
1
] | -0.403567 | 0 | 0 | 221 | 221 | [
"Ce",
"In"
] |
mp-18744 | mp-18744 | Sr2ErMoO6 | # generated using pymatgen
data_Sr2ErMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88272400
_cell_length_b 5.80698000
_cell_length_c 10.11651758
_cell_angle_alpha 55.44190699
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2ErMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80698000
_cell_length_b 5.88272400
_cell_length_c 10.11651758
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.55809301
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.781896028481616,
0.21619010699999994,
2.1143509795703546
],
[
2.928279827961524,
3.1575521069999994,
2.123109512274657
],
[
2.878504076333903,
2.7251718929999993,
6.256367053756468
],
[
0.024887875813809923,
5.6665338929999995,
6.265125586460772
],
... | [
[
5.806783904295427,
0,
0.04772220882944815
],
[
-3.6021295584336567e-16,
5.882724,
3.6021295584336567e-16
],
[
0,
0,
8.331754357201676
]
] | [
38,
38,
38,
38,
68,
68,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.114249 | 1.2818 | 0 | 14 | 14 | [
"Er",
"Mo",
"O",
"Sr"
] |
mp-29185 | mp-29185 | Te2O3F2 | # generated using pymatgen
data_Te2O3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34431100
_cell_length_b 6.31248573
_cell_length_c 7.12691910
_cell_angle_alpha 99.45611752
_cell_angle_beta 108.96533946
_cell_angle_gamma 91.95031637
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2O3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34431100
_cell_length_b 6.31248573
_cell_length_c 7.12691910
_cell_angle_alpha 99.45611752
_cell_angle_beta 108.96533946
_cell_angle_gamma 91.95031637
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.494538546947901,
5.5981390757181355,
-0.5246889264324104
],
[
1.9760971368290472,
0.6011651263911431,
4.877635764837546
],
[
4.1287529365191,
3.1975701109269554,
3.386161302732139
],
[
0.3418827472578483,
3.001734091182323,
0.9667855356729963
],
[
... | [
[
5.054196958326847,
0,
-1.7368802984548615
],
[
-0.5835612745498987,
6.199304202109278,
-1.037091963140004
],
[
0,
0,
7.1269191
]
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.866157 | 3.3912 | 0 | 2 | 2 | [
"F",
"O",
"Te"
] |
mp-862975 | mp-862975 | PmZn2Cd | # generated using pymatgen
data_PmZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90279841
_cell_length_b 4.90279841
_cell_length_c 4.90279841
_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_PmZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93360401
_cell_length_b 6.93360401
_cell_length_c 6.93360401
_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
],
[
1.4153159908979842,
1.000779534685723,
2.4513992049999986
],
[
4.245947972693953,
3.0023386040571687,
7.3541976149999995
],
[
2.830631981795969,
2.0015590693714453,
4.902798409999999
]
] | [
[
4.245947972693953,
0,
2.451399205
],
[
1.4153159908979835,
4.003118138742892,
2.451399205
],
[
0,
0,
4.902798409999999
]
] | [
61,
30,
30,
48
] | [
1,
1,
1
] | -0.334207 | 0 | 0 | 225 | 225 | [
"Cd",
"Pm",
"Zn"
] |
mp-1186004 | mp-1186004 | MnGaPd2 | # generated using pymatgen
data_MnGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38852106
_cell_length_b 4.38852106
_cell_length_c 4.38852106
_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_MnGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20630600
_cell_length_b 6.20630600
_cell_length_c 6.20630600
_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
],
[
2.533713815335343,
1.79160622040966,
4.38852106
],
[
1.266856907667673,
0.8958031102048296,
2.1942605300000007
],
[
3.8005707230030144,
2.68740933061449,
6.58278159
]
] | [
[
3.8005707230030135,
0,
2.1942605299999998
],
[
1.2668569076676721,
3.58321244081932,
2.1942605299999998
],
[
0,
0,
4.38852106
]
] | [
25,
31,
46,
46
] | [
1,
1,
1
] | -0.467932 | 0 | 0.016126 | 225 | 225 | [
"Ga",
"Mn",
"Pd"
] |
mp-1186132 | mp-1186132 | NaCa3 | # generated using pymatgen
data_NaCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84162084
_cell_length_b 6.84162084
_cell_length_c 6.84162084
_cell_angle_alpha 133.61179309
_cell_angle_beta 133.61179309
_cell_angle_gamma 67.69498325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38910800
_cell_length_b 5.38910800
_cell_length_c 11.36424801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.4877935561400886,
1.217334648290089,
1.2983247002505394
],
[
0.5563045231367797,
3.6520039448702666,
1.2983247001635077
],
[
2.022049039638434,
2.434669296580178,
-2.1224857197929774
]
] | [
[
4.953538072641742,
0,
-2.1224857197059452
],
[
-0.9094399933648742,
4.869338593160355,
-2.1224857198800087
],
[
0,
0,
6.841620840000001
]
] | [
11,
20,
20,
20
] | [
1,
1,
1
] | 0.071197 | 0 | 0.071197 | 139 | 139 | [
"Ca",
"Na"
] |
mp-1183892 | mp-1183892 | EuCl2 | # generated using pymatgen
data_EuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71951200
_cell_length_b 6.71951200
_cell_length_c 4.42539700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71951200
_cell_length_b 6.71951200
_cell_length_c 4.42539700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
2.2126985,
3.359756,
3.3597560000000004
],
[
-1.2503515615037914e-16,
2.041979062656,
2.041979062656
],
[
4.425397,
4.677532937344,
4.677532937344001
],
[
2.2126985,
1.3177769373440003,
5.401735062656001
],
[
2.212698... | [
[
4.425397,
0,
2.70977413550315e-16
],
[
-4.114514431316115e-16,
6.719512,
4.114514431316115e-16
],
[
0,
0,
6.719512
]
] | [
63,
63,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.767233 | 1.5166 | 0 | 136 | 136 | [
"Cl",
"Eu"
] |
mp-1111968 | mp-1111968 | Cs2RbAsF6 | # generated using pymatgen
data_Cs2RbAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78112009
_cell_length_b 6.78112009
_cell_length_c 6.78112009
_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_Cs2RbAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58995200
_cell_length_b 9.58995200
_cell_length_c 9.58995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9575407546843422,
1.3841903420863295,
3.3905600450000017
],
[
5.8726222640530175,
4.152571026258984,
10.171680135
],
[
3.9150815093686795,
2.7683806841726564,
6.781120090000001
],
[
0,
0,
0
],
[
2.807371837596961,
4.334918725164069,
4.8... | [
[
5.872622264053018,
0,
3.390560045000001
],
[
1.957540754684338,
5.536761368345313,
3.3905600450000004
],
[
0,
0,
6.781120089999999
]
] | [
55,
55,
37,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.784812 | 4.5697 | 0 | 225 | 225 | [
"As",
"Cs",
"F",
"Rb"
] |
mp-1313788 | mp-1313788 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09950067
_cell_length_b 5.80212480
_cell_length_c 5.67430390
_cell_angle_alpha 119.27144779
_cell_angle_beta 90.01818170
_cell_angle_gamma 107.69002515
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12253823
_cell_length_b 5.67430390
_cell_length_c 5.09950067
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.39708701
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.9723543797313416,
4.864861972602788,
1.4808233709254843
],
[
0.019638764279855503,
0.0044752386390746616,
2.8958416079566534
],
[
4.39425896101658,
2.4367650041346653,
-0.034112485434151955
],
[
1.7656609361884041,
3.644986912708604,
2.950466177985742
... | [
[
4.858367706536233,
0,
-1.54957100883319
],
[
-0.8867940855955008,
4.869682958731933,
-2.774438480259358
],
[
0,
0,
5.802124799999999
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.352973 | 0.0001 | 0.016636 | 5 | 5 | [
"Li",
"Ni",
"O"
] |
mp-1079933 | mp-1079933 | Y2InAu2 | # generated using pymatgen
data_Y2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03746400
_cell_length_b 8.03746400
_cell_length_c 3.71022900
_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_Y2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03746400
_cell_length_b 8.03746400
_cell_length_c 3.71022900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8551144999999998,
5.3878014679040005,
1.3690694679040003
],
[
1.8551144999999998,
2.649662532096,
6.668394532096
],
[
1.8551145,
1.3690694679039999,
2.6496625320960003
],
[
1.8551144999999996,
6.668394532095999,
5.3878014679040005
],
[
3.710228... | [
[
3.710229,
0,
2.2718600344768427e-16
],
[
-4.921527280431041e-16,
8.037464,
4.921527280431041e-16
],
[
0,
0,
8.037464
]
] | [
39,
39,
39,
39,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.818894 | 0 | 0 | 127 | 127 | [
"Au",
"In",
"Y"
] |
mp-1071623 | mp-1071623 | CuSnAu | # generated using pymatgen
data_CuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12993570
_cell_length_b 7.12993570
_cell_length_c 7.12993570
_cell_angle_alpha 145.90576317
_cell_angle_beta 145.90576317
_cell_angle_gamma 48.98675733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18039600
_cell_length_b 4.18039600
_cell_length_c 12.97661400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.808835913447668,
1.9895105315960557,
5.29166063142404
],
[
1.6225826785458586,
3.9790210631921115,
5.291660631190991
],
[
2.3752752205420644,
2.6101661950748865,
0.6164494525667559
],
[
1.2456705074536192,
1.3688548681172232,
4.062452822509933
],
[... | [
[
3.9967260988996514,
0,
-1.2255167122286061
],
[
-0.37578037090396677,
3.9790210631921115,
-1.2255167126947055
],
[
0,
0,
7.1299357
]
] | [
29,
29,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.096948 | 0 | 0.025912 | 139 | 139 | [
"Au",
"Cu",
"Sn"
] |
mp-1184615 | mp-1184615 | Hf2CuRh | # generated using pymatgen
data_Hf2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61218176
_cell_length_b 4.61218176
_cell_length_c 4.61218176
_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_Hf2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52261000
_cell_length_b 6.52261000
_cell_length_c 6.52261000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.994266571031222,
2.824372978242916,
6.9182726400000005
],
[
1.3314221903437404,
0.9414576594143048,
2.30609088
],
[
2.6628443806874813,
1.882915318828611,
4.61218176
],
[
0,
0,
0
]
] | [
[
3.994266571031223,
0,
2.3060908800000006
],
[
1.3314221903437398,
3.765830637657221,
2.306090880000001
],
[
0,
0,
4.6121817599999995
]
] | [
72,
72,
29,
45
] | [
1,
1,
1
] | -0.481268 | 0 | 0.033553 | 225 | 225 | [
"Cu",
"Hf",
"Rh"
] |
mp-1189625 | mp-1189625 | Cs2LiScCl6 | # generated using pymatgen
data_Cs2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.89373817
_cell_length_b 12.89373817
_cell_length_c 12.89373853
_cell_angle_alpha 33.61241423
_cell_angle_beta 33.61241423
_cell_angle_gamma 33.61241876
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cs2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45607556
_cell_length_b 7.45607556
_cell_length_c 36.46172242
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
9.071212930153367,
5.556070334590745,
8.64766496844709
],
[
1.3096377396519716,
0.8021462455316631,
8.557706330933472
],
[
7.380359211354134,
4.520431301587248,
14.245851357435221
],
[
3.000491458451205,
1.8377852785351616,
2.9595199419453366
],
[
... | [
[
7.137612485823395,
0,
2.15581638469028
],
[
3.243238183981944,
6.35821658012241,
2.15581638469028
],
[
0,
0,
12.89373853
]
] | [
55,
55,
55,
55,
3,
3,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.429721 | 3.7822 | 0 | 166 | 166 | [
"Cl",
"Cs",
"Li",
"Sc"
] |
mp-12642 | mp-12642 | Ba2TmNbO6 | # generated using pymatgen
data_Ba2TmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00870068
_cell_length_b 6.00870068
_cell_length_c 6.00870068
_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_Ba2TmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49758599
_cell_length_b 8.49758599
_cell_length_c 8.49758599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7345624775389463,
1.2265208902595264,
3.0043503400000025
],
[
5.203687432616832,
3.6795626707785765,
9.01305102
],
[
3.469124955077889,
2.4530417805190514,
6.0087006800000005
],
[
0,
0,
0
],
[
4.375482417341359,
1.1712587650279924,
4.43... | [
[
5.203687432616832,
0,
3.0043503399999993
],
[
1.7345624775389434,
4.906083561038101,
3.0043503400000002
],
[
0,
0,
6.00870068
]
] | [
56,
56,
69,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.493089 | 2.8577 | 0 | 225 | 225 | [
"Ba",
"Nb",
"O",
"Tm"
] |
mp-1094308 | mp-1094308 | SrMg | # generated using pymatgen
data_SrMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34037985
_cell_length_b 9.34037985
_cell_length_c 5.95492400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.51953256
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11969000
_cell_length_b 18.22083800
_cell_length_c 5.95492400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.9005800570609535,
5.954924,
7.911364167561787
],
[
2.6434665015079535,
5.954924,
2.3513190091120646
],
[
3.2313664950265495,
2.977462,
4.951522068077396
],
[
1.2809378364252184,
1.065132208809933e-31,
5.665416767030347
],
[
0.4365159561463614,
... | [
[
4.0182629232955085,
0,
-0.908520101311421
],
[
9.576248161502995e-16,
5.954924,
3.6463393078828765e-16
],
[
0,
0,
9.34037985
]
] | [
38,
38,
38,
12,
12,
12
] | [
1,
1,
1
] | 0.010128 | 0 | 0.079438 | 38 | 38 | [
"Mg",
"Sr"
] |
mp-1019093 | mp-1019093 | PaP2 | # generated using pymatgen
data_PaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86386400
_cell_length_b 3.86386400
_cell_length_c 7.85783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa... | # generated using pymatgen
data_PaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86386400
_cell_length_b 3.86386400
_cell_length_c 7.85783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa... | [
[
-1.1829671699851722e-16,
1.931932,
5.6623816363140005
],
[
1.931932,
0,
2.195456363686
],
[
-1.1829671699851722e-16,
1.931932,
2.82634646103
],
[
1.931932,
0,
5.03149153897
],
[
0,
0,
0
],
[
1.9319319999999998,
1.931932,
2... | [
[
3.863864,
0,
2.3659343399703444e-16
],
[
-2.3659343399703444e-16,
3.863864,
2.3659343399703444e-16
],
[
0,
0,
7.857838
]
] | [
91,
91,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.033019 | 0 | 0 | 129 | 129 | [
"P",
"Pa"
] |
mp-30403 | mp-30403 | Li2PbAu | # generated using pymatgen
data_Li2PbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76692501
_cell_length_b 4.76692501
_cell_length_c 4.76692501
_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_Li2PbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74145000
_cell_length_b 6.74145000
_cell_length_c 6.74145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3760927188651295,
0.9730444930509661,
2.383462505
],
[
2.7521854377302586,
1.946088986101933,
4.766925009999999
],
[
0,
0,
0
],
[
4.128278156595389,
2.9191334791528996,
7.150387515
]
] | [
[
4.128278156595389,
0,
2.3834625050000002
],
[
1.3760927188651297,
3.892177972203866,
2.3834625050000002
],
[
0,
0,
4.76692501
]
] | [
3,
3,
82,
79
] | [
1,
1,
1
] | -0.410211 | 0 | 0 | 216 | 216 | [
"Li",
"Pb",
"Au"
] |
mp-1078982 | mp-1078982 | YbCuSb2 | # generated using pymatgen
data_YbCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39678400
_cell_length_b 4.39678400
_cell_length_c 9.69371800
_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_YbCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39678400
_cell_length_b 4.39678400
_cell_length_c 9.69371800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.346126863035574e-16,
2.198392,
7.150251190006
],
[
2.198392,
0,
2.543466809994
],
[
2.198392,
2.198392,
4.846859
],
[
0,
0,
4.846859
],
[
2.198392,
2.198392,
2.692253726071148e-16
],
[
0,
0,
0
],
[
-1.3461268630... | [
[
4.396784,
0,
2.692253726071148e-16
],
[
-2.692253726071148e-16,
4.396784,
2.692253726071148e-16
],
[
0,
0,
9.693718
]
] | [
70,
70,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.614884 | 0 | 0 | 129 | 129 | [
"Cu",
"Sb",
"Yb"
] |
mp-2621 | mp-2621 | ErAg | # generated using pymatgen
data_ErAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61257800
_cell_length_b 3.61257800
_cell_length_c 3.61257800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61257800
_cell_length_b 3.61257800
_cell_length_c 3.61257800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
1.806289,
1.806289,
1.8062890000000003
],
[
0,
0,
0
]
] | [
[
3.612578,
0,
2.2120660421850735e-16
],
[
-2.2120660421850735e-16,
3.612578,
2.2120660421850735e-16
],
[
0,
0,
3.612578
]
] | [
68,
47
] | [
1,
1,
1
] | -0.346379 | 0 | 0 | 221 | 221 | [
"Ag",
"Er"
] |
mvc-5979 | mvc-5979 | Zn(CuO2)2 | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90976800
_cell_length_b 5.90976800
_cell_length_c 5.90976800
_cell_angle_alpha 117.66471878
_cell_angle_beta 117.66471878
_cell_angle_gamma 94.09477527
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11712800
_cell_length_b 6.11712800
_cell_length_c 8.05375200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7872611887749572,
1.2178277030887006,
2.954884000216395
],
[
3.5745223775499144,
2.435655406177401,
4.327906921730573e-10
],
[
1.0212526398939317,
4.262396960810452,
-1.6884398905316444
],
[
0.06381102275322637,
1.8267415546330508,
-0.10549894531992039... | [
[
5.234161520818419,
0,
-2.743886108710971
],
[
-3.319278286537009,
4.871310812354802,
-0.42199578171247565
],
[
0,
0,
5.909768
]
] | [
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.079633 | 0 | 0.050028 | 88 | 88 | [
"Cu",
"O",
"Zn"
] |
mp-1206454 | mp-1206454 | Er2CdCu2 | # generated using pymatgen
data_Er2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56436100
_cell_length_b 7.56436100
_cell_length_c 3.61683300
_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_Er2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56436100
_cell_length_b 7.56436100
_cell_length_c 3.61683300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8084164999999999,
5.124438537644999,
1.3422580376450004
],
[
1.8084164999999996,
2.4399224623549993,
6.222102962355001
],
[
1.8084164999999999,
1.342258037645,
2.4399224623549998
],
[
1.8084164999999994,
6.222102962355001,
5.124438537644999
],
[
... | [
[
3.616833,
0,
2.2146714782502595e-16
],
[
-4.631835243122536e-16,
7.564361,
4.631835243122536e-16
],
[
0,
0,
7.564361
]
] | [
68,
68,
68,
68,
48,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.301353 | 0 | 0 | 127 | 127 | [
"Cd",
"Cu",
"Er"
] |
mp-1186120 | mp-1186120 | NpCo3 | # generated using pymatgen
data_NpCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71155000
_cell_length_b 3.71155000
_cell_length_c 3.71155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71155000
_cell_length_b 3.71155000
_cell_length_c 3.71155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
-1.1363344568438398e-16,
1.855775,
1.8557750000000002
],
[
1.855775,
0,
1.8557750000000002
],
[
1.8557749999999997,
1.855775,
2.2726689136876795e-16
]
] | [
[
3.71155,
0,
2.2726689136876795e-16
],
[
-2.2726689136876795e-16,
3.71155,
2.2726689136876795e-16
],
[
0,
0,
3.71155
]
] | [
93,
27,
27,
27
] | [
1,
1,
1
] | 0.004994 | 0 | 0.059657 | 221 | 221 | [
"Co",
"Np"
] |
mp-1227652 | mp-1227652 | Ce10Si5Ni | # generated using pymatgen
data_Ce10Si5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40442319
_cell_length_b 8.40079212
_cell_length_c 7.67900177
_cell_angle_alpha 62.83417229
_cell_angle_beta 62.78597453
_cell_angle_gamma 54.37985318
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce10Si5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85412800
_cell_length_b 10.86536600
_cell_length_c 12.82502001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6034479380209423,
6.581645440040268,
-5.252230588972122
],
[
5.922595912763146,
3.2881544533310274,
-5.252230590671814
],
[
4.19129360249113,
5.496543731491145,
-3.226422577502733
],
[
2.401312564110346,
3.149127876359404,
-0.728379227904698
],
[
... | [
[
6.831922160277956,
0,
-3.5059817301572296
],
[
-1.808119077536491,
6.588312812606626,
-3.5059817267571574
],
[
0,
0,
8.40079212
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
14,
14,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.485741 | 0 | 0.005544 | 42 | 42 | [
"Ce",
"Ni",
"Si"
] |
mp-1522826 | mp-1522826 | SrEuDySbO6 | # generated using pymatgen
data_SrEuDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93391209
_cell_length_b 5.93391209
_cell_length_c 5.93391209
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39181896
_cell_length_b 8.39181896
_cell_length_c 8.39181896
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7129728712545373,
1.2112547332526742,
2.9669560449999994
],
[
5.138918613763613,
3.633764199758023,
8.900868135
],
[
0,
0,
0
],
[
3.4259457425090747,
2.4225094665053484,
5.93391209
],
[
2.61260960740057,
3.5727404595439123,
4.5251725803... | [
[
5.138918613763612,
0,
2.9669560450000003
],
[
1.7129728712545376,
4.845018933010697,
2.9669560450000003
],
[
0,
0,
5.93391209
]
] | [
38,
63,
66,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.026569 | 0.2674 | 0.063328 | 216 | 216 | [
"Dy",
"Eu",
"O",
"Sb",
"Sr"
] |
mp-7735 | mp-7735 | Pr5(CoB3)2 | # generated using pymatgen
data_Pr5(CoB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91944954
_cell_length_b 8.91944954
_cell_length_c 8.91945019
_cell_angle_alpha 35.85189404
_cell_angle_beta 35.85189404
_cell_angle_gamma 35.85188987
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr5(CoB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49059041
_cell_length_b 5.49059041
_cell_length_c 25.01138745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.407230190439672,
2.722241034741166,
4.2149516684117305
],
[
3.155506513154409,
1.9490811562635872,
8.08437042884045
],
[
5.6674165700962575,
3.5006281227504794,
9.238822580359402
],
[
1.895320133497823,
1.170694068254274,
3.060499516892782
],
[
... | [
[
5.2240505359991705,
0,
1.6899359536260923
],
[
2.3386861675949104,
4.671322191004753,
1.6899359536260923
],
[
0,
0,
8.91945019
]
] | [
59,
59,
59,
59,
59,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.391894 | 0 | 0.000335 | 166 | 166 | [
"B",
"Co",
"Pr"
] |
mp-1187491 | mp-1187491 | TiZn2Pd | # generated using pymatgen
data_TiZn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37483006
_cell_length_b 4.37483006
_cell_length_c 4.37483006
_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_TiZn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18694400
_cell_length_b 6.18694400
_cell_length_c 6.18694400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.7887139691997986,
2.6790253395973775,
6.5622450899999984
],
[
1.2629046563999329,
0.8930084465324589,
2.1874150299999995
],
[
2.5258093127998658,
1.7860168930649178,
4.374830059999998
]
] | [
[
3.7887139691998,
0,
2.1874150299999995
],
[
1.2629046563999322,
3.5720337861298375,
2.18741503
],
[
0,
0,
4.374830059999999
]
] | [
22,
30,
30,
46
] | [
1,
1,
1
] | -0.37718 | 0 | 0.013766 | 225 | 225 | [
"Pd",
"Ti",
"Zn"
] |
mp-1225589 | mp-1225589 | ErFeNi4 | # generated using pymatgen
data_ErFeNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88855901
_cell_length_b 4.88855901
_cell_length_c 3.91249700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998655
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErFeNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88855901
_cell_length_b 4.88855901
_cell_length_c 3.91249700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9124970000000006,
1.4112056214486477,
2.444279173724041
],
[
3.912497000000001,
2.8224112428972954,
-6.625519185057685e-7
],
[
0,
0,
0
],
[
1.9562485000000014,
3.5288043287696302,
1.2235077206473874
],
[
1.956248500000001,
3.528804328769630... | [
[
3.912497,
0,
2.3957134638618113e-16
],
[
1.6208693010084137e-15,
4.233616864345943,
-2.4442804988278772
],
[
0,
0,
4.88855901
]
] | [
68,
26,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.258088 | 0 | 0.060318 | 187 | 187 | [
"Er",
"Fe",
"Ni"
] |
mp-1079615 | mp-1079615 | Ba2UCdO6 | # generated using pymatgen
data_Ba2UCdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19088675
_cell_length_b 6.19088675
_cell_length_c 6.19088675
_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_Ba2UCdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75523600
_cell_length_b 8.75523600
_cell_length_c 8.75523600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7871550658174915,
1.2637094660714414,
3.0954433749999994
],
[
5.36146519745248,
3.7911283982143216,
9.286330125
],
[
0,
0,
0
],
[
3.574310131634986,
2.527418932142882,
6.19088675
],
[
5.445690241394326,
3.850684497931337,
6.19088675
]... | [
[
5.361465197452482,
0,
3.0954433749999994
],
[
1.7871550658174924,
5.054837864285761,
3.0954433750000003
],
[
0,
0,
6.19088675
]
] | [
56,
56,
92,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.110069 | 1.8841 | 0 | 225 | 225 | [
"Ba",
"Cd",
"O",
"U"
] |
mp-1007636 | mp-1007636 | KLuS2 | # generated using pymatgen
data_KLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68805511
_cell_length_b 7.68805511
_cell_length_c 7.68805489
_cell_angle_alpha 29.93330139
_cell_angle_beta 29.93330139
_cell_angle_gamma 29.93329599
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97098432
_cell_length_b 3.97098432
_cell_length_c 22.01475778
_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
],
[
2.8086682323935124,
1.698883270224576,
4.869560944127706
],
[
4.309502571718845,
2.6066951367352402,
6.943357411288659
],
[
1.3078338930681799,
0.7910714037139122,
2.7957644769667533
]
] | [
[
3.8362742460056514,
0,
1.025533499127707
],
[
1.7810622187813732,
3.3977665404491524,
1.025533499127707
],
[
0,
0,
7.68805489
]
] | [
19,
71,
16,
16
] | [
1,
1,
1
] | -2.124148 | 2.4628 | 0 | 166 | 166 | [
"K",
"Lu",
"S"
] |
mp-9580 | mp-9580 | TlGaSe2 | # generated using pymatgen
data_TlGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67219824
_cell_length_b 6.67219824
_cell_length_c 6.67219824
_cell_angle_alpha 103.86654271
_cell_angle_beta 103.86654271
_cell_angle_gamma 121.37771971
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22787200
_cell_length_b 8.22787200
_cell_length_c 6.53277600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.272308624100057,
5.817984083941973,
9.070798410607091
],
[
4.272308623599326,
1.0083698371687551e-16,
9.070798410325967
],
[
2.848205749316583,
2.9089920419709867,
4.935165900357873
],
[
5.696411498382799,
2.9089920419709867,
6.534232680575185
],
[... | [
[
5.696411498132434,
0,
3.1981335604346213
],
[
2.848205749566948,
5.817984083941973,
1.5990667804984364
],
[
0,
0,
6.67219824
]
] | [
81,
81,
31,
31,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.800567 | 0.8691 | 0.01628 | 140 | 140 | [
"Tl",
"Ga",
"Se"
] |
mp-1220126 | mp-1220126 | OsClF8 | # generated using pymatgen
data_OsClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65198741
_cell_length_b 5.67740467
_cell_length_c 6.15488946
_cell_angle_alpha 91.61438378
_cell_angle_beta 89.22033075
_cell_angle_gamma 86.64583718
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_OsClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65198741
_cell_length_b 5.67740467
_cell_length_c 6.15488946
_cell_angle_alpha 91.61438378
_cell_angle_beta 90.77966925
_cell_angle_gamma 93.35416282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.661059269125788,
2.8264820532523047,
2.984999737872172
],
[
0.0005445887968774738,
0.0017845669111473496,
0.39557706663066006
],
[
3.749643496795484,
4.348649644959838,
2.9685735602716674
],
[
1.5724815176515365,
1.301906712537667,
2.979627416574129
... | [
[
5.651464122891431,
0,
-0.07690871517268934
],
[
-0.3343796103335829,
5.665291781420981,
-0.1599471615717443
],
[
0,
0,
6.15488946
]
] | [
76,
17,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.657941 | 0 | 0.05128 | 1 | 1 | [
"Cl",
"F",
"Os"
] |
mp-977298 | mp-977298 | LiBeH3 | # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91169149
_cell_length_b 5.91169149
_cell_length_c 4.69228115
_cell_angle_alpha 76.01843499
_cell_angle_beta 76.01843499
_cell_angle_gamma 85.26266512
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69878000
_cell_length_b 8.00772200
_cell_length_c 4.69228115
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.17144344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5490876621244904,
0.5696516609701593,
6.223227811146397
],
[
1.5312121998704242,
1.6685256859875446,
4.617134646184049
],
[
4.372419572554681,
4.066126359818662,
2.9164917180469176
],
[
2.354544110300614,
5.1650003848360475,
1.3103985530845694
],
[... | [
[
4.55326535161818,
0,
1.1337005902788897
],
[
1.3503664208069253,
5.7346520458062065,
0.4882342839520775
],
[
0,
0,
5.91169149
]
] | [
3,
3,
3,
3,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.31361 | 4.426 | 0.018109 | 15 | 15 | [
"Be",
"H",
"Li"
] |
mp-1225094 | mp-1225094 | FeNi2Ge | # generated using pymatgen
data_FeNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51804400
_cell_length_b 3.51804400
_cell_length_c 3.67529700
_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_FeNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51804400
_cell_length_b 3.51804400
_cell_length_c 3.67529700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.759022,
1.759022,
2.1541806619297757e-16
],
[
1.759022,
0,
1.8376485
],
[
-1.0770903309648879e-16,
1.759022,
1.8376485
],
[
0,
0,
0
]
] | [
[
3.518044,
0,
2.1541806619297757e-16
],
[
-2.1541806619297757e-16,
3.518044,
2.1541806619297757e-16
],
[
0,
0,
3.675297
]
] | [
26,
28,
28,
32
] | [
1,
1,
1
] | -0.161671 | 0 | 0.066504 | 123 | 123 | [
"Fe",
"Ge",
"Ni"
] |
mp-1206036 | mp-1206036 | Ba2TmPaO6 | # generated using pymatgen
data_Ba2TmPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22782035
_cell_length_b 6.22782035
_cell_length_c 6.22782035
_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_Ba2TmPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80746800
_cell_length_b 8.80746800
_cell_length_c 8.80746800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7978168777685655,
1.2712485056017804,
3.1139101750000022
],
[
5.393450633305694,
3.813745516805335,
9.341730525000001
],
[
3.5956337555371296,
2.5424970112035576,
6.227820350000001
],
[
0,
0,
0
],
[
5.408990962397125,
3.8247341888877577,
... | [
[
5.393450633305694,
0,
3.113910175000001
],
[
1.7978168777685646,
5.084994022407113,
3.1139101750000004
],
[
0,
0,
6.227820349999999
]
] | [
56,
56,
69,
91,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.779422 | 3.4494 | 0 | 225 | 225 | [
"Ba",
"O",
"Pa",
"Tm"
] |
mp-550622 | mp-550622 | V2CdO6 | # generated using pymatgen
data_V2CdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36519047
_cell_length_b 5.36519047
_cell_length_c 7.22041022
_cell_angle_alpha 77.90956128
_cell_angle_beta 77.90956128
_cell_angle_gamma 39.86526332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08756801
_cell_length_b 3.65814800
_cell_length_c 7.22041022
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.87369532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.2962487603552083e-16,
2.2934467795603437,
4.329376699781891
],
[
1.829074001310402,
2.6235545830398714,
1.767265449263609
],
[
0,
0,
0
],
[
-3.8214693597763174e-16,
0.8213654096169146,
5.113605308086415
],
[
-3.7681180789424337e-16,
2.4814... | [
[
3.6581480026208046,
0,
2.239969621108426e-16
],
[
-1.8290740013104023,
4.917001362600216,
-1.1237680709545004
],
[
0,
0,
7.22041022
]
] | [
23,
23,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.182804 | 2.6851 | 0 | 12 | 12 | [
"Cd",
"O",
"V"
] |
mp-1520510 | mp-1520510 | Ba2SmBiO6 | # generated using pymatgen
data_Ba2SmBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23091428
_cell_length_b 6.23091428
_cell_length_c 6.23091428
_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_Ba2SmBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81184348
_cell_length_b 8.81184348
_cell_length_c 8.81184348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.3961300552832245,
3.8156401542553082,
9.34637142
],
[
1.7987100184277418,
1.271880051418437,
3.1154571399999993
],
[
3.597420036855483,
2.543760102836873,
6.23091428
],
[
0,
0,
0
],
[
2.6672359653323685,
3.8592390322882846,
4.6197882077... | [
[
5.396130055283225,
0,
3.1154571399999993
],
[
1.7987100184277403,
5.087520205673743,
3.1154571400000006
],
[
0,
0,
6.2309142799999995
]
] | [
56,
56,
62,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.772549 | 1.8538 | 0.007932 | 225 | 225 | [
"Ba",
"Bi",
"O",
"Sm"
] |
mp-1027269 | mp-1027269 | MoWS4 | # generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19100218
_cell_length_b 3.19100218
_cell_length_c 35.84344900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19100218
_cell_length_b 3.19100218
_cell_length_c 35.84344900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5955010014943138,
0.9211630008367676,
10.101830918568
],
[
1.330602665640599e-16,
1.8423260016735354,
25.741618081431998
],
[
1.5955010014943138,
0.9211630008367676,
32.476637991981
],
[
1.330602665640599e-16,
1.8423260016735354,
3.366811008019
],
... | [
[
3.1910020029886277,
0,
9.039372985202341e-16
],
[
-1.5955010014943145,
2.7634890025103034,
1.9539253029046132e-16
],
[
0,
0,
35.843449
]
] | [
42,
42,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.175607 | 1.1503 | 0.002157 | 164 | 164 | [
"Mo",
"S",
"W"
] |
mp-864602 | mp-864602 | Nd2MgTl | # generated using pymatgen
data_Nd2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50925985
_cell_length_b 5.50925985
_cell_length_c 5.50925985
_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_Nd2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79127000
_cell_length_b 7.79127000
_cell_length_c 7.79127000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.771158986149646,
3.373718873225548,
8.263889775
],
[
1.5903863287165485,
1.1245729577418488,
2.7546299249999997
],
[
3.1807726574330975,
2.249145915483698,
5.50925985
],
[
0,
0,
0
]
] | [
[
4.771158986149647,
0,
2.754629925
],
[
1.5903863287165478,
4.498291830967397,
2.7546299250000006
],
[
0,
0,
5.50925985
]
] | [
60,
60,
12,
81
] | [
1,
1,
1
] | -0.259668 | 0 | 0.006903 | 225 | 225 | [
"Nd",
"Mg",
"Tl"
] |
mp-618324 | mp-618324 | ZrCo3B2 | # generated using pymatgen
data_ZrCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73761516
_cell_length_b 5.73761516
_cell_length_c 5.73761527
_cell_angle_alpha 94.81232535
_cell_angle_beta 94.81232535
_cell_angle_gamma 94.81233990
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44771954
_cell_length_b 8.44771954
_cell_length_c 9.06587914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7155810864543437,
1.8805870346529423,
1.5772176350396818
],
[
3.4782389577897166,
3.812778736657038,
3.197715261856833
],
[
0,
0,
2.868807635
],
[
-0.2617845394913118,
2.8466828856549897,
-0.24067059327587145
],
[
2... | [
[
5.717389123226684,
0,
-0.4813411865517429
],
[
-0.5235690789826236,
5.6933657713099795,
-0.4813411865517429
],
[
0,
0,
5.73761527
]
] | [
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.568256 | 0 | 0 | 166 | 166 | [
"B",
"Co",
"Zr"
] |
mp-1206343 | mp-1206343 | CdNi3C | # generated using pymatgen
data_CdNi3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86616200
_cell_length_b 3.86616200
_cell_length_c 3.86616200
_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_CdNi3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86616200
_cell_length_b 3.86616200
_cell_length_c 3.86616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9330809999999998,
1.933081,
1.9330810000000003
],
[
1.933081,
0,
1.1836707295712823e-16
],
[
-1.1836707295712823e-16,
1.933081,
1.1836707295712823e-16
],
[
0,
0,
1.933081
],
[
0,
0,
0
]
] | [
[
3.866162,
0,
2.3673414591425646e-16
],
[
-2.3673414591425646e-16,
3.866162,
2.3673414591425646e-16
],
[
0,
0,
3.866162
]
] | [
48,
28,
28,
28,
6
] | [
1,
1,
1
] | 0.019667 | 0 | 0.024663 | 221 | 221 | [
"C",
"Cd",
"Ni"
] |
mp-1218423 | mp-1218423 | Sr4HfTi3O12 | # generated using pymatgen
data_Sr4HfTi3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92408941
_cell_length_b 8.92408941
_cell_length_c 4.00848100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.82468666
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr4HfTi3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98824600
_cell_length_b 15.96074600
_cell_length_c 4.00848100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.0042405000000008,
2.755517242952727,
0.9104197638981533
],
[
2.0042405000000003,
0.9228037501150431,
6.172694734298279
],
[
2.004240500000002,
6.220690650106681,
-0.8238762150666676
],
[
2.0042405000000016,
4.387977157268995,
4.438398755333458
],
[... | [
[
4.008481,
0,
2.4544867130464905e-16
],
[
2.734935906164883e-15,
7.143494400221723,
-3.575270890768389
],
[
0,
0,
8.92408941
]
] | [
38,
38,
38,
38,
72,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.598464 | 0.0001 | 0.018961 | 65 | 65 | [
"Hf",
"O",
"Sr",
"Ti"
] |
mp-973058 | mp-973058 | LiLu2Al | # generated using pymatgen
data_LiLu2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04343346
_cell_length_b 5.04343346
_cell_length_c 5.04343346
_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_LiLu2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13249200
_cell_length_b 7.13249200
_cell_length_c 7.13249200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.911827665770966,
2.058973088113245,
5.043433459999999
],
[
1.4559138328854826,
1.0294865440566225,
2.52171673
],
[
4.367741498656449,
3.0884596321698683,
7.56515019
],
[
0,
0,
0
]
] | [
[
4.367741498656449,
0,
2.5217167299999996
],
[
1.4559138328854822,
4.117946176226492,
2.5217167299999996
],
[
0,
0,
5.04343346
]
] | [
3,
71,
71,
13
] | [
1,
1,
1
] | -0.198671 | 0 | 0.005592 | 225 | 225 | [
"Li",
"Lu",
"Al"
] |
mp-29656 | mp-29656 | AgBiTe2 | # generated using pymatgen
data_AgBiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48834504
_cell_length_b 7.48834504
_cell_length_c 7.48834529
_cell_angle_alpha 34.47133605
_cell_angle_beta 34.47133605
_cell_angle_gamma 34.47134118
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43763372
_cell_length_b 4.43763372
_cell_length_c 21.10924057
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.076787386386942,
1.8904771825920248,
5.059055538907466
],
[
1.5743551841655616,
0.9673344886061482,
2.413610451093442
],
[
4.579219588608323,
2.813619876577902,
7.704500626721487
]
] | [
[
4.238357403773779,
0,
1.3148828939074644
],
[
1.915217369000105,
3.7809543651840496,
1.3148828939074644
],
[
0,
0,
7.48834529
]
] | [
47,
83,
52,
52
] | [
1,
1,
1
] | -0.345715 | 0.0003 | 0.034799 | 166 | 166 | [
"Ag",
"Bi",
"Te"
] |
mp-1220316 | mp-1220316 | NbW | # generated using pymatgen
data_NbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81053011
_cell_length_b 2.81053011
_cell_length_c 4.59324600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.43752632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24667000
_cell_length_b 4.58862200
_cell_length_c 4.59324600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbW... | [
[
0,
0,
0
],
[
0.9376225918092522,
1.3251718384515434,
2.296623
]
] | [
[
2.8105301100000006,
0,
1.7209533515593796e-16
],
[
-0.9352849263814963,
2.650343676903087,
1.7209533515593793e-16
],
[
0,
0,
4.593246
]
] | [
41,
74
] | [
1,
1,
1
] | -0.041519 | 0 | 0 | 65 | 65 | [
"Nb",
"W"
] |
mp-11854 | mp-11854 | Er5Ge3 | # generated using pymatgen
data_Er5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42540768
_cell_length_b 8.42540768
_cell_length_c 6.33998800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999752
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42540768
_cell_length_b 8.42540768
_cell_length_c 6.33998800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.584997,
2.9707879853669606e-16,
6.39183443153984
],
[
4.754991000000003,
7.296617270463875,
-2.1791309073678296
],
[
4.754991000000001,
1.7611261376337015,
7.408620979541045
],
[
1.5849970000000007,
1.7611261376337015,
1.0167865480012048
],
[
1... | [
[
6.339988,
0,
3.882123005416315e-16
],
[
2.7935600489747786e-15,
7.296617270463875,
-4.212704155827989
],
[
0,
0,
8.42540768
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.802457 | 0 | 0 | 193 | 193 | [
"Er",
"Ge"
] |
mp-1222281 | mp-1222281 | LiSmSe2 | # generated using pymatgen
data_LiSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16800800
_cell_length_b 4.16800800
_cell_length_c 5.68772500
_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_LiSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16800800
_cell_length_b 4.16800800
_cell_length_c 5.68772500
_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
],
[
2.084004,
2.084004,
2.8438625000000006
],
[
0,
0,
2.8438625
],
[
2.084004,
2.084004,
2.552168828010281e-16
]
] | [
[
4.168008,
0,
2.552168828010281e-16
],
[
-2.552168828010281e-16,
4.168008,
2.552168828010281e-16
],
[
0,
0,
5.687725
]
] | [
3,
62,
34,
34
] | [
1,
1,
1
] | -1.832818 | 0.0628 | 0.061589 | 123 | 123 | [
"Li",
"Se",
"Sm"
] |
mp-1215711 | mp-1215711 | Zr(MnAl)6 | # generated using pymatgen
data_Zr(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05260700
_cell_length_b 6.49629214
_cell_length_c 6.49629214
_cell_angle_alpha 97.74902210
_cell_angle_beta 112.88506618
_cell_angle_gamma 67.11493382
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05260700
_cell_length_b 8.38184201
_cell_length_c 8.54535801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.5923577767222536e-16,
0,
3.248146263737964
],
[
2.3274499215105027,
0,
4.230585186507724
],
[
3.4686936832310833,
2.991915657961446,
1.5269168966451345
],
[
1.1412437617205808,
2.991915657961446,
0.5444779738753739
],
[... | [
[
4.6548998430210045,
0,
1.9648778455395217
],
[
2.2824875234411617,
5.983831315922892,
1.0889559477507476
],
[
0,
0,
6.496292527475928
]
] | [
40,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.269677 | 0 | 0.025906 | 71 | 71 | [
"Al",
"Mn",
"Zr"
] |
mp-12495 | mp-12495 | CsTbCdTe3 | # generated using pymatgen
data_CsTbCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98476200
_cell_length_b 8.98476200
_cell_length_c 11.91725800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.59655508
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsTbCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56043200
_cell_length_b 17.38120401
_cell_length_c 11.91725800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.280216000810459,
4.358840959759573,
8.937943500000001
],
[
-4.558424411688991e-18,
4.331761043916121,
2.979314499999999
],
[
0,
0,
5.958629
],
[
0,
0,
0
],
[
-8.290534218918244e-16,
8.051860137609538,
8.937943500000001
],
[
2.28... | [
[
4.560432001620919,
0,
1.2918652447630975e-15
],
[
-2.28021600081046,
8.690602003675693,
5.501580012200386e-16
],
[
0,
0,
11.917258
]
] | [
55,
55,
65,
65,
48,
48,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.296389 | 1.5409 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Tb",
"Te"
] |
mp-574004 | mp-574004 | GdMgGa | # generated using pymatgen
data_GdMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36338794
_cell_length_b 7.36338794
_cell_length_c 4.48870800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999949
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36338794
_cell_length_b 7.36338794
_cell_length_c 4.48870800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.404202234478208e-15,
3.6676950184327897,
-2.1175447279621604
],
[
4.488708000000003,
6.376881046731384,
0.5533953638689411
],
[
4.488708000000001,
2.709186028298596,
1.5641492505697006
],
[
2.2443540000000017,
4.822790497475618,
2.784439334724689
],
... | [
[
4.488708,
0,
2.7485409422535587e-16
],
[
2.44143271722963e-15,
6.376881046731384,
-3.6816940267617597
],
[
0,
0,
7.363387940000001
]
] | [
64,
64,
64,
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.494555 | 0 | 0 | 189 | 189 | [
"Ga",
"Gd",
"Mg"
] |
mp-1332 | mp-1332 | Si3Mo5 | # generated using pymatgen
data_Si3Mo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28393111
_cell_length_b 7.28393111
_cell_length_c 7.28393111
_cell_angle_alpha 96.59132022
_cell_angle_beta 96.59132022
_cell_angle_gamma 140.39221939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si3Mo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69180800
_cell_length_b 9.69180800
_cell_length_c 4.93561800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.804643162464518,
5.720441951044812,
5.732210907700244
],
[
4.259953317544136,
3.4265715792907376,
2.7379070109450248
],
[
2.7056184774139327,
3.4265715792907385,
7.054318522295501
],
[
1.1609286324935517,
1.1327012075366638,
4.060014625540282
],
[
... | [
[
4.6437145302320255,
0,
1.6721962822539693
],
[
2.321857264726044,
6.853143158581477,
0.8360981409865567
],
[
0,
0,
7.28393111
]
] | [
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.373959 | 0 | 0 | 140 | 140 | [
"Si",
"Mo"
] |
mp-4864 | mp-4864 | CaMgSn | # generated using pymatgen
data_CaMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72007000
_cell_length_b 7.88123300
_cell_length_c 8.81831500
_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_CaMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72007000
_cell_length_b 7.88123300
_cell_length_c 8.81831500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5400524999999994,
3.789328351332,
6.032574018240001
],
[
3.5400524999999994,
7.729944851332,
7.19489848176
],
[
1.1800174999999997,
4.091904648668,
2.7857409817600005
],
[
1.1800175,
0.151288148668,
1.6234165182400002
],
[
3.5400524999999994,
... | [
[
4.72007,
0,
2.8902093086257236e-16
],
[
-4.825863383392246e-16,
7.881233,
4.825863383392246e-16
],
[
0,
0,
8.818315
]
] | [
20,
20,
20,
20,
12,
12,
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.552951 | 0 | 0 | 62 | 62 | [
"Ca",
"Mg",
"Sn"
] |
mp-776164 | mp-776164 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77274800
_cell_length_b 5.64939900
_cell_length_c 5.65908464
_cell_angle_alpha 65.36232642
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64939900
_cell_length_b 4.77274800
_cell_length_c 5.65908464
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.63767358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5721679204455858e-16,
2.5675450612212276,
1.651985687010005
],
[
2.386374,
2.5675450612212276,
-1.1775566329899945
],
[
2.386374,
0,
2.82954232
],
[
0,
0,
0
],
[
1.3989688027679996,
0.7314011563197238,
4.416846401840258
],
[
0.... | [
[
4.772748,
0,
2.922465280668466e-16
],
[
-3.1443358408911716e-16,
5.135090122442455,
-2.35511326597999
],
[
0,
0,
5.65908464
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.821977 | 3.0526 | 0.009247 | 14 | 14 | [
"F",
"Fe",
"Li"
] |
mp-1185121 | mp-1185121 | LaZn3 | # generated using pymatgen
data_LaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62769591
_cell_length_b 6.62769591
_cell_length_c 4.46360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62769591
_cell_length_b 6.62769591
_cell_length_c 4.46360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1159022500000015,
3.826502052448017,
-6.010655215452439e-8
],
[
3.347706750000001,
1.913251026224009,
3.313847924946724
],
[
1.1159022500000002,
0.8197285756836248,
5.207877740803983
],
[
1.1159022500000015,
4.100290187551698,
3.31384457674484
],
[... | [
[
4.463609,
0,
2.733172237247659e-16
],
[
2.197503897657331e-15,
5.739753078672025,
-3.3138480451598276
],
[
0,
0,
6.62769591
]
] | [
57,
57,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.298629 | 0 | 0.054624 | 194 | 194 | [
"La",
"Zn"
] |
mp-1246926 | mp-1246926 | Mn10NiN8 | # generated using pymatgen
data_Mn10NiN8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58010491
_cell_length_b 4.04758145
_cell_length_c 6.51508516
_cell_angle_alpha 90.00000032
_cell_angle_beta 74.07309866
_cell_angle_gamma 74.51493534
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn10NiN8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.60989544
_cell_length_b 4.04758145
_cell_length_c 6.51508516
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.54372843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7549608975754397,
1.0583855046969672,
2.72506700036483
],
[
2.6503920599236714,
5.186992679238351,
1.9865762110319503
],
[
0.04988288461706747,
1.4249017687993955,
0.18004659276037024
],
[
3.3554700728820435,
4.820476415135922,
4.53159661863641
],
... | [
[
3.900654574155966,
0,
-1.080652343494539
],
[
-0.49530161665685485,
6.245378183935317,
-1.7878093551086807
],
[
0,
0,
7.580104909999999
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
28,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.375294 | 0 | 0.057863 | 12 | 12 | [
"Mn",
"N",
"Ni"
] |
mp-24288 | mp-24288 | LuH2 | # generated using pymatgen
data_LuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55085974
_cell_length_b 3.55085974
_cell_length_c 3.55085974
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02167400
_cell_length_b 5.02167400
_cell_length_c 5.02167400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
0,
0,
0
],
[
1.0250449133718036,
0.7248162092659788,
1.775429870000001
],
[
3.075134740115406,
2.1744486277979354,
5.326289609999999
]
] | [
[
3.075134740115407,
0,
1.7754298699999995
],
[
1.0250449133718014,
2.899264837063914,
1.7754298700000002
],
[
0,
0,
3.5508597399999995
]
] | [
71,
1,
1
] | [
1,
1,
1
] | -0.795338 | 0 | 0 | 225 | 225 | [
"H",
"Lu"
] |
mp-19197 | mp-19197 | Ba3CrO5 | # generated using pymatgen
data_Ba3CrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39904301
_cell_length_b 7.39904235
_cell_length_c 7.90031075
_cell_angle_alpha 117.92240350
_cell_angle_beta 117.92240227
_cell_angle_gamma 90.00000370
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba3CrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39904268
_cell_length_b 7.39904268
_cell_length_c 11.83925707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5260618351056565,
4.705876468366156,
-1.2470323454051844
],
[
1.1753527208709051,
1.5686296724511124,
2.2177572960696232
],
[
4.118839362089535,
1.1344158924156955,
4.915022713156314
],
[
0.5825488216241262,
5.140046326946428,
3.955979439854853
],
... | [
[
6.5376646984374105,
0,
-3.4647897465645436
],
[
-1.8362464699679084,
6.274493591830083,
-3.464789536385071
],
[
0,
0,
7.900311163193127
]
] | [
56,
56,
56,
56,
56,
56,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.75032 | 1.5352 | 0.001964 | 140 | 140 | [
"Ba",
"Cr",
"O"
] |
mp-853 | mp-853 | ErNi5 | # generated using pymatgen
data_ErNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83981324
_cell_length_b 4.83981324
_cell_length_c 3.95132000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83981324
_cell_length_b 4.83981324
_cell_length_c 3.95132000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.97566,
1.3574767176415021e-16,
2.41990662
],
[
1.0698046113305848e-15,
2.7942677680837327,
-5.042732207516353e-7
],
[
5.349023056652924e-16,
1.3971338840418663,
2.41990636786339
],
[
1.9756600000000009,
2.095700826062799,
1... | [
[
3.95132,
0,
2.4194856952034597e-16
],
[
1.604706916995877e-15,
4.191401652125599,
-2.4199073764098307
],
[
0,
0,
4.83981324
]
] | [
68,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.336448 | 0 | 0 | 191 | 191 | [
"Er",
"Ni"
] |
mp-567203 | mp-567203 | La(SiOs)2 | # generated using pymatgen
data_La(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83166876
_cell_length_b 5.83166876
_cell_length_c 5.83166876
_cell_angle_alpha 137.31587578
_cell_angle_beta 137.31587578
_cell_angle_gamma 61.95239895
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24469800
_cell_length_b 4.24469800
_cell_length_c 9.99992600
_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
],
[
1.2185421740234095,
1.4212373836700076,
3.1186323442743458
],
[
2.1314756243705335,
2.4860303601429345,
-0.3765528313931672
],
[
0.5357059057812209,
2.9304508078597067,
1.37103975636097
],
[
2.814311892612722,
0.9768169359532355,... | [
[
3.9536148860284723,
0,
-1.5447946234001726
],
[
-0.6035970876345296,
3.9072677438129424,
-1.5447946237186494
],
[
0,
0,
5.83166876
]
] | [
57,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.702538 | 0 | 0 | 139 | 139 | [
"La",
"Si",
"Os"
] |
mp-1111255 | mp-1111255 | K2LiNdBr6 | # generated using pymatgen
data_K2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91872338
_cell_length_b 7.91872338
_cell_length_c 7.91872338
_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_K2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19876600
_cell_length_b 11.19876600
_cell_length_c 11.19876600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.285938537540592,
1.616402641270611,
3.9593616899999997
],
[
6.857815612621776,
4.849207923811834,
11.878085070000001
],
[
4.571877075081185,
3.232805282541222,
7.91872338
],
[
0,
0,
0
],
[
3.458629579175991,
4.8071749895282325,
5.990522... | [
[
6.857815612621776,
0,
3.9593616899999997
],
[
2.285938537540592,
6.4656105650824465,
3.959361690000001
],
[
0,
0,
7.91872338
]
] | [
19,
19,
3,
60,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.067141 | 4.0414 | 0.062298 | 225 | 225 | [
"Br",
"K",
"Li",
"Nd"
] |
mp-765718 | mp-765718 | LiCo2OF3 | # generated using pymatgen
data_LiCo2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13753455
_cell_length_b 6.13753455
_cell_length_c 6.13753452
_cell_angle_alpha 58.81239279
_cell_angle_beta 58.81239279
_cell_angle_gamma 58.81239261
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCo2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02703400
_cell_length_b 6.02703400
_cell_length_c 15.16735163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5275710381140075,
2.472410548595483,
6.016221791680411
],
[
6.0598141891701065,
4.247213836930402,
7.660884897661457
],
[
4.416811696563218,
4.884904211984109,
4.438472865455099
],
[
6.098701205346859,
2.4852280239564566,
4.438472865455098
],
[
... | [
[
5.250515266925088,
0,
2.959261437926928
],
[
1.7913177449105577,
4.9354930153918755,
2.959261437926928
],
[
0,
0,
6.13753452
]
] | [
3,
3,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.220057 | 2.0858 | 0.059305 | 160 | 160 | [
"Co",
"F",
"Li",
"O"
] |
mp-1072589 | mp-1072589 | Cu2GeS3 | # generated using pymatgen
data_Cu2GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49112157
_cell_length_b 6.49112157
_cell_length_c 6.49112157
_cell_angle_alpha 145.94107554
_cell_angle_beta 132.13575571
_cell_angle_gamma 60.04289066
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80202400
_cell_length_b 5.26630000
_cell_length_c 11.24052200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6458162758124866,
2.72537353733636,
2.147064318860663
],
[
0.020021521413461352,
4.340371026875437,
0.06536071877074355
],
[
1.6429192785799642,
1.273537743644355,
-1.127241145607353
],
[
1.9892534373534083,
3.180513312038076,
0.0034869672871679224
]... | [
[
3.635321550998005,
0,
-1.113473714536728
],
[
-0.6543326490211259,
4.768857656137003,
-2.1362961222640813
],
[
0,
0,
6.491121569999999
]
] | [
29,
29,
32,
16,
16,
16
] | [
1,
1,
1
] | -0.571514 | 0 | 0 | 44 | 44 | [
"Cu",
"Ge",
"S"
] |
mp-21347 | mp-21347 | CoBMo | # generated using pymatgen
data_CoBMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24330900
_cell_length_b 5.74857000
_cell_length_c 6.62006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoBMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24330900
_cell_length_b 5.74857000
_cell_length_c 6.62006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.4324817499999996,
4.9227246852299995,
3.6879339617120004
],
[
0.81082725,
0.82584531477,
2.932134038288
],
[
2.43248175,
2.04843968523,
6.242168038288
],
[
0.8108272499999998,
3.70013031477,
0.3778999617120003
],
[
0.8108272499999998,
4.437... | [
[
3.243309,
0,
1.9859539927479014e-16
],
[
-3.51998392508725e-16,
5.74857,
3.51998392508725e-16
],
[
0,
0,
6.620068
]
] | [
27,
27,
27,
27,
5,
5,
5,
5,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.438065 | 0 | 0 | 62 | 62 | [
"Co",
"B",
"Mo"
] |
mp-1521269 | mp-1521269 | BaCaEuSbO6 | # generated using pymatgen
data_BaCaEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96818006
_cell_length_b 6.01453449
_cell_length_c 8.48603775
_cell_angle_alpha 90.35592885
_cell_angle_beta 90.62243953
_cell_angle_gamma 89.93313843
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaCaEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96818006
_cell_length_b 6.01453449
_cell_length_c 8.48603775
_cell_angle_alpha 89.64407115
_cell_angle_beta 89.37756047
_cell_angle_gamma 89.93313843
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9537541783545076,
2.8291549212326816,
2.1709792758121487
],
[
3.0206868974841665,
3.185259881216689,
6.417256066185651
],
[
0.06211071548049874,
5.77718763795488,
2.1965840589544627
],
[
5.912330360358175,
0.2372271644944905,
6.391651283043337
],
[... | [
[
5.967827886464049,
0,
0.06483476014941039
],
[
0.006613189374624799,
6.01441480244937,
0.037362831848389254
],
[
0,
0,
8.48603775
]
] | [
56,
56,
20,
20,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.820538 | 0 | 0.053206 | 2 | 2 | [
"Ba",
"Ca",
"Eu",
"O",
"Sb"
] |
mp-1066566 | mp-1066566 | YNiC2 | # generated using pymatgen
data_YNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76432531
_cell_length_b 3.76432531
_cell_length_c 3.60274500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.23300222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51862000
_cell_length_b 6.02184801
_cell_length_c 3.60274500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.602745,
3.60781532292759,
-1.0437168548760325
],
[
1.8013725,
1.393095480196054,
1.9077829958979418
],
[
1.8013724999999998,
3.0656485629663774,
0.8197252995854859
],
[
1.8013724999999998,
1.970222902715963,
-0.002250329299503169
]
] | [
[
3.602745,
0,
2.2060450661970657e-16
],
[
-2.213091259101484e-16,
3.6142523062850844,
-1.0522952561042644
],
[
0,
0,
3.76432531
]
] | [
39,
28,
6,
6
] | [
1,
1,
1
] | -0.328448 | 0 | 0 | 38 | 38 | [
"C",
"Ni",
"Y"
] |
mp-30415 | mp-30415 | PrAu2 | # generated using pymatgen
data_PrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01498882
_cell_length_b 6.01498882
_cell_length_c 6.01498882
_cell_angle_alpha 133.73581463
_cell_angle_beta 106.10868097
_cell_angle_gamma 91.78823892
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72600400
_cell_length_b 7.23070600
_cell_length_c 8.37270200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.47936437780352,
4.293678792358275,
3.885366309834516
],
[
2.7233097482040822,
1.1787712010246818,
5.655164018009412
],
[
4.805945127063234,
3.450292161628061,
6.795044976467152
],
[
1.3967289989443685,
2.022157831754897,
2.7454853513767756
],
[
... | [
[
4.346040823526208,
0,
1.8566213918229986
],
[
1.8566333024813944,
5.472449993382957,
1.6689201163521596
],
[
0,
0,
6.01498881966877
]
] | [
59,
59,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.759789 | 0 | 0 | 74 | 74 | [
"Au",
"Pr"
] |
mp-570641 | mp-570641 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.28236370
_cell_length_b 20.28236370
_cell_length_c 20.28236391
_cell_angle_alpha 8.76380734
_cell_angle_beta 8.76380734
_cell_angle_gamma 8.76380711
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09931205
_cell_length_b 3.09931205
_cell_length_c 60.60982854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
4.048165954850574,
2.3463588451874857,
8.018355224289168
],
[
1.735748444361282,
1.0060577458707087,
17.91313738866246
],
[
2.698866745153318,
1.5642910715864156,
5.344402928701689
],
[
0.00052277259905708,
0.0003030044038460147,
20.27554170552617
],
... | [
[
3.090252586596535,
0,
0.23680040557061896
],
[
1.536053599749305,
2.6814549012921653,
0.23680040557061896
],
[
0,
0,
20.28236391
]
] | [
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.195452 | 2.0203 | 0.009269 | 160 | 160 | [
"Si",
"C"
] |
mp-4450 | mp-4450 | UPS | # generated using pymatgen
data_UPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76291300
_cell_length_b 3.76291300
_cell_length_c 7.96303700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPS... | # generated using pymatgen
data_UPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76291300
_cell_length_b 3.76291300
_cell_length_c 7.96303700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPS... | [
[
-1.152059840229991e-16,
1.8814565,
2.211773341935
],
[
1.8814565,
0,
5.7512636580650005
],
[
0,
0,
0
],
[
1.8814564999999999,
1.8814565,
2.304119680459982e-16
],
[
1.8814565,
0,
2.892198927511
],
[
-1.152059840229991e-16,
1.88... | [
[
3.762913,
0,
2.304119680459982e-16
],
[
-2.304119680459982e-16,
3.762913,
2.304119680459982e-16
],
[
0,
0,
7.963037
]
] | [
92,
92,
15,
15,
16,
16
] | [
1,
1,
1
] | -1.327151 | 0 | 0 | 129 | 129 | [
"P",
"S",
"U"
] |
mp-1030146 | mp-1030146 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22043343
_cell_length_b 3.22043343
_cell_length_c 36.36675300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998834
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22043343
_cell_length_b 3.22043343
_cell_length_c 36.36675300
_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,
19.286452851996003
],
[
1.6102169987859358,
0.9296589992442496,
26.118711104859
],
[
0,
0,
32.951151191487
],
[
1.6102169987859358,
0.9296589992442496,
12.453503630826003
],
[
1.6102169987859358,
0.9296589992442496,
20.997763147917
... | [
[
3.2204339975718708,
0,
9.122747040275706e-16
],
[
-1.6102169987859356,
2.788976997732749,
1.9719467459583158e-16
],
[
0,
0,
36.366753
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.113056 | 0.8357 | 0.033815 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-5038 | mp-5038 | CsGaS2 | # generated using pymatgen
data_CsGaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32003611
_cell_length_b 7.32003611
_cell_length_c 5.98443043
_cell_angle_alpha 78.41186300
_cell_angle_beta 78.41186300
_cell_angle_gamma 116.58635555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsGaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69442600
_cell_length_b 12.45502000
_cell_length_c 5.98443043
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.47015394
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06561707189091914,
3.9787002233004,
0.19208428105899183
],
[
3.6240532207032663,
2.1962032014768123,
2.6497748726924164
],
[
2.231691025162396,
6.15321098904597,
-4.140422130716327
],
[
1.4579792674317904,
0.021692435731242347,
6.982281284467736
],
... | [
[
5.86244895549829,
0,
-1.2021230451526148
],
[
-2.1727786629041037,
6.174903424777212,
-3.2760539110959757
],
[
0,
0,
7.320036109999999
]
] | [
55,
55,
31,
31,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.304408 | 3.063 | 0 | 15 | 15 | [
"Cs",
"Ga",
"S"
] |
mp-865099 | mp-865099 | NaLaHg2 | # generated using pymatgen
data_NaLaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37078289
_cell_length_b 5.37078289
_cell_length_c 5.37078289
_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_NaLaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59543400
_cell_length_b 7.59543400
_cell_length_c 7.59543400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1008229473005375,
2.1926129332950657,
5.370782890000001
],
[
4.651234420950805,
3.2889193999425985,
8.056174335000001
],
[
1.5504114736502683,
1.0963064666475328,
2.6853914450000005
]
] | [
[
4.6512344209508045,
0,
2.6853914450000005
],
[
1.5504114736502683,
4.385225866590131,
2.6853914450000005
],
[
0,
0,
5.37078289
]
] | [
11,
57,
80,
80
] | [
1,
1,
1
] | -0.406446 | 0 | 0 | 225 | 225 | [
"Hg",
"La",
"Na"
] |
mp-2661 | mp-2661 | SrSi | # generated using pymatgen
data_SrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14650291
_cell_length_b 6.14650291
_cell_length_c 4.07762600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.72931914
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82997600
_cell_length_b 11.30439401
_cell_length_c 4.07762600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.058219500000001,
2.8366422603451635,
0.49256149630459545
],
[
1.0194065000000008,
1.6049038186312627,
3.756222618117743
],
[
3.058219500000002,
4.159556759968292,
3.5887977365287895
],
[
1.0194065,
0.2819893190081349,
0.6599863778935492
]
] | [
[
4.077626,
0,
2.496825814510013e-16
],
[
1.700476429281087e-15,
4.441546078976426,
-1.897718795577661
],
[
0,
0,
6.14650291
]
] | [
38,
38,
14,
14
] | [
1,
1,
1
] | -0.429962 | 0 | 0 | 63 | 63 | [
"Sr",
"Si"
] |
mp-8979 | mp-8979 | TaInO4 | # generated using pymatgen
data_TaInO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88188700
_cell_length_b 4.88890200
_cell_length_c 5.22774714
_cell_angle_alpha 88.67816914
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaInO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88890200
_cell_length_b 5.88188700
_cell_length_c 5.22774714
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.32183086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.030148750020457225,
1.30658899921067,
1.0055732834070001
],
[
-0.09044625006137168,
3.91976699763201,
4.876313716593001
],
[
2.4143022499795426,
1.30658899921067,
3.9737381564430003
],
[
2.3540047499386283,
3.91976699763201,
1.9081488435570004
],
... | [
[
4.888902,
0,
2.9935890928225466e-16
],
[
-0.1205950000818289,
5.22635599684268,
3.201071900876365e-16
],
[
0,
0,
5.881887
]
] | [
73,
73,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.811849 | 3.5828 | 0 | 13 | 13 | [
"In",
"O",
"Ta"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.