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-1184318 | mp-1184318 | Ga2RuPt | # generated using pymatgen
data_Ga2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34588393
_cell_length_b 4.34588393
_cell_length_c 4.34588393
_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_Ga2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14600799
_cell_length_b 6.14600799
_cell_length_c 6.14600799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.763645885278553,
2.661299527465311,
6.518825895
],
[
1.2545486284261844,
0.8870998424884374,
2.172941965000001
],
[
0,
0,
0
],
[
2.5090972568523684,
1.774199684976874,
4.34588393
]
] | [
[
3.763645885278553,
0,
2.1729419650000006
],
[
1.2545486284261842,
3.548399369953748,
2.172941965
],
[
0,
0,
4.345883929999999
]
] | [
31,
31,
44,
78
] | [
1,
1,
1
] | -0.44088 | 0 | 0.029189 | 225 | 225 | [
"Ga",
"Pt",
"Ru"
] |
mp-1184083 | mp-1184083 | Er2ZnAg | # generated using pymatgen
data_Er2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05836897
_cell_length_b 5.05836897
_cell_length_c 5.05836897
_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_Er2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15361400
_cell_length_b 7.15361400
_cell_length_c 7.15361400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.460225343244975,
1.032535242268976,
2.529184485000001
],
[
4.380676029734925,
3.0976057268069273,
7.587553455
],
[
0,
0,
0
],
[
2.92045068648995,
2.065070484537952,
5.05836897
]
] | [
[
4.380676029734925,
0,
2.5291844850000005
],
[
1.4602253432449748,
4.130140969075902,
2.529184485
],
[
0,
0,
5.058368969999999
]
] | [
68,
68,
30,
47
] | [
1,
1,
1
] | -0.339005 | 0 | 0.011313 | 225 | 225 | [
"Ag",
"Er",
"Zn"
] |
mp-1687 | mp-1687 | BaPd2 | # generated using pymatgen
data_BaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75036912
_cell_length_b 5.75036912
_cell_length_c 5.75036912
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13225000
_cell_length_b 8.13225000
_cell_length_c 8.13225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.3199771593717102,
2.3475783627761904,
5.75036912
],
[
1.659988579685856,
1.1737891813880967,
2.875184560000002
],
[
3.31997715937171,
4.10826213485833,
8.62555368
],
[
5.809960028900493,
4.108262134858331,
7.1879614
],
[
5.809960028900493,
... | [
[
4.979965739057566,
0,
2.87518456
],
[
1.6599885796858544,
4.695156725552376,
2.87518456
],
[
0,
0,
5.750369119999999
]
] | [
56,
56,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.577792 | 0 | 0 | 227 | 227 | [
"Ba",
"Pd"
] |
mp-1218296 | mp-1218296 | SrEuS2 | # generated using pymatgen
data_SrEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35276753
_cell_length_b 7.35276753
_cell_length_c 7.35276743
_cell_angle_alpha 33.50587488
_cell_angle_beta 33.50587488
_cell_angle_gamma 33.50587280
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23880211
_cell_length_b 4.23880211
_cell_length_c 20.80063407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9522216608451366,
1.807522925194244,
4.8981986991973
],
[
0,
0,
0
],
[
1.4866738795250722,
0.9102287796234669,
2.4140087008152986
],
[
4.417769442165201,
2.704817070765021,
7.382388697579303
]
] | [
[
4.058893008879169,
0,
1.2218149841973003
],
[
1.845550312811105,
3.615045850388488,
1.2218149841973003
],
[
0,
0,
7.35276743
]
] | [
38,
63,
16,
16
] | [
1,
1,
1
] | -2.380673 | 0 | 0.011825 | 166 | 166 | [
"Eu",
"S",
"Sr"
] |
mp-12108 | mp-12108 | VPt2 | # generated using pymatgen
data_VPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83027990
_cell_length_b 4.83027990
_cell_length_c 4.83027990
_cell_angle_alpha 146.99991614
_cell_angle_beta 133.31835110
_cell_angle_gamma 58.35052455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74375400
_cell_length_b 3.82751200
_cell_length_c 8.43495000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP... | [
[
0,
0,
0
],
[
0.7410459001264009,
1.1839579547493078,
2.501722309855599
],
[
1.4405220234686962,
2.3015004986687346,
0.032827882305074864
]
] | [
[
2.6307649127832806,
0,
-0.7792701634019268
],
[
-0.44919698918818446,
3.4854584534180426,
-1.5164595444374005
],
[
0,
0,
4.8302799
]
] | [
23,
78,
78
] | [
1,
1,
1
] | -0.543795 | 0 | 0 | 71 | 71 | [
"V",
"Pt"
] |
mp-559417 | mp-559417 | LaB2ClO4 | # generated using pymatgen
data_LaB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681700
_cell_length_b 6.66958168
_cell_length_c 8.26601211
_cell_angle_alpha 98.07178974
_cell_angle_beta 89.28994773
_cell_angle_gamma 107.84470496
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681700
_cell_length_b 6.66958168
_cell_length_c 8.26601211
_cell_angle_alpha 98.07178974
_cell_angle_beta 89.28994773
_cell_angle_gamma 107.84470496
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.968189481861351,
0.20637689303897847,
1.8779961910082525
],
[
5.330664411688821,
6.076598509249768,
7.377393235965971
],
[
1.4143395235183025,
2.1984382251624415,
7.384200896353018
],
[
2.7594007326967382,
2.7473378052325934,
2.0267776721540924
],
... | [
[
4.266489354778542,
0,
0.05287624277848949
],
[
2.0323645387716316,
6.282975402288747,
0.9365010741957341
],
[
0,
0,
8.26601211
]
] | [
57,
57,
5,
5,
5,
5,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.143333 | 4.377 | 0 | 2 | 2 | [
"B",
"Cl",
"La",
"O"
] |
mp-1185386 | mp-1185386 | LiGdTl2 | # generated using pymatgen
data_LiGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20256360
_cell_length_b 5.20256360
_cell_length_c 5.20256360
_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_LiGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35753600
_cell_length_b 7.35753600
_cell_length_c 7.35753600
_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
],
[
3.0037014949361485,
2.1239376957295204,
5.2025636
],
[
4.505552242404223,
3.1859065435942813,
7.8038454
],
[
1.5018507474680742,
1.0619688478647602,
2.6012818
]
] | [
[
4.505552242404224,
0,
2.6012817999999998
],
[
1.5018507474680738,
4.247875391459043,
2.6012817999999998
],
[
0,
0,
5.2025636
]
] | [
3,
64,
81,
81
] | [
1,
1,
1
] | -0.296902 | 0 | 0.008104 | 225 | 225 | [
"Gd",
"Li",
"Tl"
] |
mp-1008858 | mp-1008858 | NdBiPd | # generated using pymatgen
data_NdBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85578146
_cell_length_b 4.85578146
_cell_length_c 4.85578146
_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_NdBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86711200
_cell_length_b 6.86711200
_cell_length_c 6.86711200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8034867330569946,
1.9823644799111206,
4.855781460000001
],
[
0,
0,
0
],
[
4.205230099585492,
2.9735467198666807,
7.28367219
]
] | [
[
4.205230099585491,
0,
2.4278907299999997
],
[
1.4017433665284982,
3.9647289598222413,
2.4278907299999997
],
[
0,
0,
4.85578146
]
] | [
60,
83,
46
] | [
1,
1,
1
] | -0.946083 | 0.09 | 0 | 216 | 216 | [
"Bi",
"Nd",
"Pd"
] |
mp-13208 | mp-13208 | Mg2Pt | # generated using pymatgen
data_Mg2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33629777
_cell_length_b 5.33629777
_cell_length_c 5.33629777
_cell_angle_alpha 106.49853222
_cell_angle_beta 106.49853222
_cell_angle_gamma 115.59572352
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38578600
_cell_length_b 6.38578600
_cell_length_c 5.68751000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
-1.0086805289059304,
2.90784358863358,
3.321477740483691
],
[
1.0866424114022717,
0.7842542750443751,
1.9104191966771606
],
[
3.272035381309636,
1.3393350385448302,
-1.0160987236956704
],
[
1.1767124410014347,
3.462924352134036,
0.3949598201108597
],
... | [
[
5.116586437337369,
0,
-1.5154593767578246
],
[
-2.8532315849336634,
4.24717862717841,
-1.515459376454154
],
[
0,
0,
5.33629777
]
] | [
12,
12,
12,
12,
78,
78
] | [
1,
1,
1
] | -0.708434 | 0 | 0 | 140 | 140 | [
"Mg",
"Pt"
] |
mvc-5800 | mvc-5800 | Mg2NiIrO6 | # generated using pymatgen
data_Mg2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32233700
_cell_length_b 5.10961200
_cell_length_c 9.10403426
_cell_angle_alpha 55.90461786
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10961200
_cell_length_b 5.32233700
_cell_length_c 9.10403426
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.09538214
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.043062739194911,
4.980770700688,
1.8778402696991805
],
[
2.621352716492326,
2.3196022006880006,
1.897956589379918
],
[
2.4882575872991652,
3.002734799312,
5.6453103210281075
],
[
0.06654756459657997,
0.341566299312,
5.665426640708845
],
[
5.109... | [
[
5.1096103037914915,
0,
0.0041634038750854
],
[
-3.258991485516763e-16,
5.322337,
3.258991485516763e-16
],
[
0,
0,
7.53910350653294
]
] | [
12,
12,
12,
12,
28,
28,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.872775 | 0 | 0 | 14 | 14 | [
"Ir",
"Mg",
"Ni",
"O"
] |
mp-771024 | mp-771024 | Li3TiMn4O8 | # generated using pymatgen
data_Li3TiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16573424
_cell_length_b 6.16862063
_cell_length_c 6.11912129
_cell_angle_alpha 90.09875018
_cell_angle_beta 59.78937902
_cell_angle_gamma 59.97449903
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3TiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56321148
_cell_length_b 6.16480067
_cell_length_c 6.12299612
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.73600215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.199300593818206,
2.513777530238525,
4.511519813847304
],
[
7.076531976275885,
5.027590253714405,
9.080404855066574
],
[
2.6610061527855917,
0,
1.5020911175842027
],
[
3.538225371215441,
2.5137473646065054,
9.132349190779651
],
[
3.5383499390849... | [
[
5.32208681478659,
0,
3.0041385711627138
],
[
1.7544770353544756,
5.0276053365304145,
3.014737181618976
],
[
0,
0,
6.122996120448404
]
] | [
3,
3,
3,
22,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.338356 | 0 | 0.062045 | 12 | 12 | [
"Li",
"Mn",
"O",
"Ti"
] |
mp-7365 | mp-7365 | Sr(SiAu)2 | # generated using pymatgen
data_Sr(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00562554
_cell_length_b 6.00562554
_cell_length_c 6.00562554
_cell_angle_alpha 136.38343917
_cell_angle_beta 136.38343917
_cell_angle_gamma 63.38808611
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46220400
_cell_length_b 4.46220400
_cell_length_c 10.21996201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1456001495403894,
2.521667115366937,
-0.6434900413465469
],
[
1.3339357656708857,
1.567739429466687,
3.333680007227593
],
[
2.941310799320672,
1.022351636208406,
1.3450949826933338
],
[
0.5382251158906026,
3.067054908625218,
... | [
[
4.142853641035708,
0,
-1.657717787553855
],
[
-0.6633177258244325,
4.089406544833625,
-1.6577177865650985
],
[
0,
0,
6.00562554
]
] | [
38,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.490125 | 0 | 0 | 139 | 139 | [
"Sr",
"Si",
"Au"
] |
mp-17833 | mp-17833 | Ba3GeO | # generated using pymatgen
data_Ba3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61088500
_cell_length_b 7.76563200
_cell_length_c 10.89107700
_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_Ba3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61088500
_cell_length_b 7.76563200
_cell_length_c 10.89107700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.404167990295,
4.034936965248,
2.7227692500000003
],
[
0.5987254902949996,
7.613511034752,
8.16830775
],
[
7.012159509705,
0.15212096524799998,
2.7227692500000003
],
[
3.2067170097049997,
3.730695034752,
8.16830775
],
[
2.20740019832,
1.6348... | [
[
7.610885,
0,
4.660322976964302e-16
],
[
-4.75507818607813e-16,
7.765632,
4.75507818607813e-16
],
[
0,
0,
10.891077
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.439803 | 0.454 | 0 | 62 | 62 | [
"Ba",
"Ge",
"O"
] |
mp-1229156 | mp-1229156 | Cs3(SeO4)2 | # generated using pymatgen
data_Cs3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46035720
_cell_length_b 6.46035720
_cell_length_c 8.91432902
_cell_angle_alpha 67.20420936
_cell_angle_beta 67.20420936
_cell_angle_gamma 60.22182599
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17714001
_cell_length_b 6.48200601
_cell_length_c 8.91432902
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60823922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5798772247697883,
5.42877197864701,
6.354164517522452
],
[
0.8073338516903634,
4.327950516046681,
1.8837404794176142
],
[
1.7883544625586345,
1.1340923480101057,
4.455736343885028
],
[
-0.9912159548135814,
3.2820330840277707,
6.193914971311226
],
[... | [
[
6.0670887071039745,
0,
-2.219605769438181
],
[
-3.482732793535973,
5.438196372961352,
-0.18112882026599317
],
[
0,
0,
8.75073863418267
]
] | [
55,
55,
55,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.593148 | 0 | 0.005267 | 5 | 5 | [
"Cs",
"O",
"Se"
] |
mp-864799 | mp-864799 | HoLuMg2 | # generated using pymatgen
data_HoLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30860699
_cell_length_b 5.30860699
_cell_length_c 5.30860699
_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_HoLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50750400
_cell_length_b 7.50750400
_cell_length_c 7.50750400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0649256746984297,
2.1672297284120132,
5.3086069899999995
],
[
0,
0,
0
],
[
4.597388512047645,
3.2508445926180203,
7.962910485
],
[
1.532462837349215,
1.0836148642060073,
2.654303495
]
] | [
[
4.597388512047644,
0,
2.6543034949999997
],
[
1.5324628373492157,
4.334459456824027,
2.6543034949999997
],
[
0,
0,
5.30860699
]
] | [
67,
71,
12,
12
] | [
1,
1,
1
] | -0.058057 | 0 | 0.001741 | 225 | 225 | [
"Ho",
"Lu",
"Mg"
] |
mp-1259697 | mp-1259697 | CsSrSiHO4 | # generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33929844
_cell_length_b 8.25928403
_cell_length_c 5.78044613
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86989002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78044613
_cell_length_b 8.25928403
_cell_length_c 6.33929844
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86989002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.653394307992469,
2.1738901749105066,
6.6486438594662705
],
[
0.2619045206616585,
3.4809869814012813,
2.519001844466271
],
[
-0.11295810095422933,
0.5573743806311604,
4.605505619958868
],
[
3.028256929608357,
5.097502775680628,
0.4758636049588687
],
... | [
[
5.78044613,
0,
3.539502425374102e-16
],
[
-2.8651473013458726,
5.654877156311788,
3.881700771692905e-16
],
[
0,
0,
8.25928403
]
] | [
55,
55,
38,
38,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.699893 | 3.9473 | 0.032505 | 4 | 4 | [
"Cs",
"H",
"O",
"Si",
"Sr"
] |
mp-1219401 | mp-1219401 | Sm2UTe5 | # generated using pymatgen
data_Sm2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35071400
_cell_length_b 4.36979400
_cell_length_c 26.73552500
_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_Sm2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35071400
_cell_length_b 4.36979400
_cell_length_c 26.73552500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.175357,
2.184897,
2.4160626587250005
],
[
2.175357,
2.184897,
11.2511644568
],
[
2.175357,
2.184897,
20.15051172145
],
[
0,
0,
6.593969679424999
],
[
0,
0,
15.466153650674999
],
[
0,
0,
24.335797747049998
],
[
2.... | [
[
4.350714,
0,
2.664043987052789e-16
],
[
-2.6757271175166543e-16,
4.369794,
2.6757271175166543e-16
],
[
0,
0,
26.735525
]
] | [
62,
62,
62,
62,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.357711 | 0 | 0.060465 | 25 | 25 | [
"Sm",
"Te",
"U"
] |
mp-1216392 | mp-1216392 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09395200
_cell_length_b 5.51963563
_cell_length_c 5.09395810
_cell_angle_alpha 62.51947832
_cell_angle_beta 120.00009278
_cell_angle_gamma 90.00018649
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09394995
_cell_length_b 5.09394995
_cell_length_c 14.01249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.35772543287139,
1.4747109747580622,
0.9865472171808268
],
[
3.7931910282156522,
3.5786264671144314,
3.7463511177030306
],
[
3.583126933482281,
0.6386638351637522,
4.150347625942033
],
[
5.018551430415913,
2.7425919511645587,
6.910186386078183
],
[
... | [
[
4.519192522553913,
0,
2.3505752949357808
],
[
2.870902372821683,
4.20788147929049,
-0.00001658012364188505
],
[
0,
0,
5.51963563
]
] | [
23,
23,
24,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.443056 | 1.6545 | 0.007511 | 161 | 161 | [
"Cr",
"O",
"V"
] |
mp-1186340 | mp-1186340 | NdY3 | # generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32956433
_cell_length_b 7.32956433
_cell_length_c 5.81557300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000295
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32956433
_cell_length_b 7.32956433
_cell_length_c 5.81557300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
4.36167975,
2.115862906587614,
3.6647822739398874
],
[
1.4538932500000008,
4.231725813175228,
2.178797718664256e-7
],
[
1.4538932499999997,
1.0528999313019411,
1.8236762847225139
],
[
1.4538932500000008,
4.241788857158958,
3.6647823833978896
],
[
... | [
[
5.815573,
0,
3.561011429828885e-16
],
[
2.43021794861458e-15,
6.3475887197628404,
-3.6647818381803425
],
[
0,
0,
7.329564330000001
]
] | [
60,
60,
39,
39,
39,
39,
39,
39
] | [
1,
1,
1
] | 0.013357 | 0 | 0.013357 | 194 | 194 | [
"Nd",
"Y"
] |
mp-1206989 | mp-1206989 | TbBiPt | # generated using pymatgen
data_TbBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78168091
_cell_length_b 4.78168091
_cell_length_c 4.78168091
_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_TbBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76231799
_cell_length_b 6.76231799
_cell_length_c 6.76231799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7607047605673953,
1.9521130570511889,
4.7816809099999995
],
[
0,
0,
0
],
[
4.141057140851093,
2.928169585576783,
7.172521365000001
]
] | [
[
4.141057140851093,
0,
2.390840455
],
[
1.3803523802836986,
3.9042261141023777,
2.3908404549999998
],
[
0,
0,
4.781680910000001
]
] | [
65,
83,
78
] | [
1,
1,
1
] | -1.036401 | 0 | 0 | 216 | 216 | [
"Bi",
"Pt",
"Tb"
] |
mp-20384 | mp-20384 | CeAgAs2 | # generated using pymatgen
data_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10202100
_cell_length_b 4.10202100
_cell_length_c 10.19306400
_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_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10202100
_cell_length_b 4.10202100
_cell_length_c 10.19306400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0510105,
0,
7.938449980775999
],
[
-1.255881721921306e-16,
2.0510105,
2.254614019224
],
[
2.0510105,
2.0510105,
5.096532
],
[
0,
0,
5.096532
],
[
2.0510105,
0,
3.175180208256
],
[
-1.255881721921306e-16,
2.0510105,
7.017... | [
[
4.102021,
0,
2.511763443842612e-16
],
[
-2.511763443842612e-16,
4.102021,
2.511763443842612e-16
],
[
0,
0,
10.193064
]
] | [
58,
58,
47,
47,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.785079 | 0 | 0.000467 | 129 | 129 | [
"Ce",
"Ag",
"As"
] |
mp-556324 | mp-556324 | NiF2 | # generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11815300
_cell_length_b 4.64407600
_cell_length_c 4.74356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11815300
_cell_length_b 4.64407600
_cell_length_c 4.74356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
0,
0,
0
],
[
1.5590764999999998,
2.322038,
2.3717825000000006
],
[
-8.189987101440038e-17,
1.3375263965320001,
1.5174379821100001
],
[
1.5590765,
0.9845116034679999,
3.8892204821100003
],
[
-2.0246776940545183e-16,
3.306549603468,
3.22612... | [
[
3.118153,
0,
1.9093180453508583e-16
],
[
-2.843676404198522e-16,
4.644076,
2.843676404198522e-16
],
[
0,
0,
4.743565
]
] | [
28,
28,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.317543 | 0 | 0.001806 | 58 | 58 | [
"F",
"Ni"
] |
mp-1222987 | mp-1222987 | LaNi5H6 | # generated using pymatgen
data_LaNi5H6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30136049
_cell_length_b 5.30136049
_cell_length_c 4.20129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaNi5H6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30136049
_cell_length_b 5.30136049
_cell_length_c 4.20129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.43630858319400073,
1.5303708587638558,
2.6506804081981685
],
[
2.102806465116001,
1.6231419402221205,
1.7309124136259916e-7
],
[
2.1028064651160014,
3.779541606180507,
1.2449984073229339
],
[
2.102806465116001,
3.779541606180507,
-1.2449976012251665
... | [
[
4.201294,
0,
2.57255062468849e-16
],
[
1.757738990283976e-15,
4.591112576291567,
-2.650679755405496
],
[
0,
0,
5.30136049
]
] | [
57,
28,
28,
28,
28,
28,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.309931 | 0 | 0.009015 | 156 | 156 | [
"H",
"La",
"Ni"
] |
mp-1101785 | mp-1101785 | YCoGe | # generated using pymatgen
data_YCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21268400
_cell_length_b 6.89300600
_cell_length_c 7.27412600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21268400
_cell_length_b 6.89300600
_cell_length_c 7.27412600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.053171,
0.055433554252,
5.83995931784
],
[
1.0531709999999999,
3.501936554252,
5.07122968216
],
[
3.159513,
6.837572445748,
1.4341666821600005
],
[
3.1595130000000005,
3.3910694457479997,
2.2028963178400005
],
[
1.0531709999999996,
5.834495... | [
[
4.212684,
0,
2.5795249882096344e-16
],
[
-4.2207488672017503e-16,
6.893006,
4.2207488672017503e-16
],
[
0,
0,
7.274126
]
] | [
39,
39,
39,
39,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.662126 | 0 | 0 | 62 | 62 | [
"Co",
"Ge",
"Y"
] |
mp-6574 | mp-6574 | Er2C(NO)2 | # generated using pymatgen
data_Er2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69112387
_cell_length_b 3.69112387
_cell_length_c 8.16004400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999763
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69112387
_cell_length_b 3.69112387
_cell_length_c 8.16004400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
9.73623996157916e-16,
2.1310713345099592,
1.4386483973760005
],
[
1.845562001112712,
1.0655356672549794,
6.721395602624
],
[
0,
0,
4.080022
],
[
0,
0,
2.8443465370800003
],
[
0,
0,
5.315697462919999
],
[
1.845562001112712,
1.0... | [
[
3.6911240022254224,
0,
1.0456103305325109e-15
],
[
-1.8455620011127098,
3.196607001764938,
2.2601615163259456e-16
],
[
0,
0,
8.160044
]
] | [
68,
68,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.512906 | 4.0129 | 0 | 164 | 164 | [
"C",
"Er",
"N",
"O"
] |
mp-997000 | mp-997000 | AgHgO2 | # generated using pymatgen
data_AgHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06750000
_cell_length_b 5.45937997
_cell_length_c 5.94371021
_cell_angle_alpha 92.11358398
_cell_angle_beta 95.11260153
_cell_angle_gamma 90.52818554
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06750000
_cell_length_b 5.45937997
_cell_length_c 5.94371021
_cell_angle_alpha 92.11358398
_cell_angle_beta 95.11260153
_cell_angle_gamma 90.52818554
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0256587054290187,
0,
-0.18123430033972876
],
[
1.991387574776992,
2.7276176257028033,
2.6899481084187804
],
[
0,
0,
2.971855105
],
[
-0.03427113065202662,
2.7276176257028033,
-0.10067269624149082
],
[
2.7939907142648472,
3.9080214294019484,... | [
[
4.051317410858037,
0,
-0.3624686006794575
],
[
-0.06854226130405323,
5.455235251405607,
-0.20134539248298164
],
[
0,
0,
5.94371021
]
] | [
47,
47,
80,
80,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.512443 | 0 | 0.029147 | 2 | 2 | [
"Ag",
"Hg",
"O"
] |
mp-1223522 | mp-1223522 | KFeSeS | # generated using pymatgen
data_KFeSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86252399
_cell_length_b 6.86252399
_cell_length_c 5.48436535
_cell_angle_alpha 78.25608152
_cell_angle_beta 78.25608152
_cell_angle_gamma 116.89060930
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KFeSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18248600
_cell_length_b 11.69567599
_cell_length_c 5.48436535
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.88864924
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3547680547125023,
3.696949326200985,
-0.09330263759271576
],
[
4.62102021548404,
2.0806714249394695,
2.1455799012931323
],
[
0.6196754144768238,
5.740238212792898,
-3.6292792203753392
],
[
3.309138705900915,
5.727222570108338,
-4.164893151170298
],
... | [
[
5.369561579976449,
0,
-1.1162758311105025
],
[
-2.071903290206568,
5.759133931221235,
-3.1038409481822637
],
[
0,
0,
6.86252399
]
] | [
19,
19,
26,
26,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.940946 | 0 | 0.027234 | 5 | 5 | [
"Fe",
"K",
"S",
"Se"
] |
mp-1211395 | mp-1211395 | KTaF6 | # generated using pymatgen
data_KTaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28869400
_cell_length_b 5.28869400
_cell_length_c 9.97231800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KTaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28869400
_cell_length_b 5.28869400
_cell_length_c 9.97231800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
0,
0,
4.986159
],
[
2.644347,
2.644347,
2.4930795000000003
],
[
2.644347,
2.644347,
7.4792385
],
[
1.27891198308,
1.27891198308,
2.4930795
],
[
4.009782016919999,
4.009782016919999,
2.4930795000000003
],
[... | [
[
5.288694,
0,
3.238391089384906e-16
],
[
-3.238391089384906e-16,
5.288694,
3.238391089384906e-16
],
[
0,
0,
9.972318
]
] | [
19,
19,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.595069 | 6.2645 | 0.006048 | 116 | 116 | [
"F",
"K",
"Ta"
] |
mp-555251 | mp-555251 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05919617
_cell_length_b 7.05919617
_cell_length_c 7.05919617
_cell_angle_alpha 137.76727125
_cell_angle_beta 107.90760162
_cell_angle_gamma 87.25427287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08633800
_cell_length_b 8.30779000
_cell_length_c 10.21953000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.878370599084987,
3.504380748283743,
4.084202592611807
],
[
2.759969563921703,
2.942039599724767,
6.980150730659548
],
[
4.732557134815614,
1.5769120296011758,
8.931603709960367
],
[
1.9057830281910766,
4.869508318407334,
2.132749613310988
],
[
... | [
[
4.74479384706727,
0,
1.832420691233814
],
[
1.8879635815450042,
6.446426794435304,
2.1705818725146013
],
[
0,
0,
7.059196170951229
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.256429 | 5.8136 | 0.01075 | 46 | 46 | [
"O",
"Si"
] |
mp-540685 | mp-540685 | V2CdO6 | # generated using pymatgen
data_V2CdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11523513
_cell_length_b 5.11523513
_cell_length_c 7.08481268
_cell_angle_alpha 69.04528102
_cell_angle_beta 69.04528102
_cell_angle_gamma 41.37167229
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57092599
_cell_length_b 3.61384800
_cell_length_c 7.08481268
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.47465732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8069239989854344,
2.770365875919048,
1.421653803117236
],
[
-8.212219792042525e-16,
1.6516350241969104,
3.833797202295082
],
[
0,
0,
0
],
[
1.8069239989854344,
4.155363089840767,
0.4221172638162067
],
[
-1.2051119432571905e-15,
0.2666378102... | [
[
3.613847997970869,
0,
2.2128436916600476e-16
],
[
-1.8069239989854344,
4.422000900115959,
-1.8293616745876813
],
[
0,
0,
7.08481268
]
] | [
23,
23,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.16588 | 2.3102 | 0.016924 | 12 | 12 | [
"Cd",
"O",
"V"
] |
mp-1227068 | mp-1227068 | CaLaFeO4 | # generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73534308
_cell_length_b 6.73534308
_cell_length_c 6.73534308
_cell_angle_alpha 146.28370564
_cell_angle_beta 146.28370564
_cell_angle_gamma 48.42555670
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90654200
_cell_length_b 3.90654200
_cell_length_c 12.28565199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.177315651553835,
2.387332461951337,
0.44991224907534455
],
[
1.2132437878368318,
1.3302693511143646,
4.003767844042713
],
[
0.025441436069957184,
0.027895434529726332,
0.08395806734339714
],
[
2.8051313855828437,
3.0757052667404094,
2.5217369500046787
... | [
[
3.7386610034870644,
0,
-1.1329096524205178
],
[
-0.34330052437893865,
3.722865945512656,
-1.1329096527286675
],
[
0,
0,
6.73534308
]
] | [
20,
57,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.905732 | 0.7833 | 0.076649 | 107 | 107 | [
"Ca",
"Fe",
"La",
"O"
] |
mp-1178793 | mp-1178793 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88025707
_cell_length_b 7.67593300
_cell_length_c 7.78839198
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.91663761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88025707
_cell_length_b 7.67593300
_cell_length_c 3.89419599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08336239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | [
[
0.11634162458940954,
1.91898325,
0.16270522338476437
],
[
3.763911338403274,
5.7569497499999995,
7.631332327576923
],
[
3.7547694624224635,
5.7569497499999995,
3.735837951935038
],
[
0.1254835005702203,
1.91898325,
4.05819959902665
],
[
1.9097790... | [
[
3.8802529629926843,
0,
0.005645570961687369
],
[
-4.70015338945977e-16,
7.675933,
4.70015338945977e-16
],
[
0,
0,
7.78839198
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.183645 | 1.3702 | 0.001303 | 11 | 11 | [
"O",
"W"
] |
mp-756028 | mp-756028 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72711600
_cell_length_b 5.60508277
_cell_length_c 7.75264176
_cell_angle_alpha 94.40350516
_cell_angle_beta 89.90831361
_cell_angle_gamma 91.43536522
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72711600
_cell_length_b 5.60508277
_cell_length_c 7.75264176
_cell_angle_alpha 94.40350516
_cell_angle_beta 89.90831361
_cell_angle_gamma 91.43536522
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.551667612453709,
4.72699992067708,
5.582270151902059
],
[
2.234552396558028,
2.712124046945171,
0.26279371283372444
],
[
2.604889293635298,
1.0530987729009211,
2.5804977480162012
],
[
4.72111666172151,
1.7781747479360577,
5.3548777774335665
],
[
... | [
[
4.727109947557762,
0,
0.0075644666999724035
],
[
0.13971450743029135,
5.586790167009311,
0.4303583910794075
],
[
0,
0,
7.75264176
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.753163 | 0.5403 | 0.034069 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1184149 | mp-1184149 | DyY3 | # generated using pymatgen
data_DyY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25721514
_cell_length_b 7.25721514
_cell_length_c 5.76560400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001038
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25721514
_cell_length_b 7.25721514
_cell_length_c 5.76560400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
1.4414010000000008,
4.1899546763944056,
7.590739182539679e-7
],
[
4.324203000000001,
2.094977338197203,
3.62860794953696
],
[
4.324203000000002,
5.234041102295774,
-1.8084099780802896
],
[
4.324203000000001,
2.1017818245916664,
3.807696961257224e-7
],
... | [
[
5.765604,
0,
3.530414241875588e-16
],
[
2.406229398594932e-15,
6.284932014591607,
-3.628606431389122
],
[
0,
0,
7.2572151400000005
]
] | [
66,
66,
39,
39,
39,
39,
39,
39
] | [
1,
1,
1
] | 0.009616 | 0 | 0.009616 | 194 | 194 | [
"Dy",
"Y"
] |
mp-1183124 | mp-1183124 | AcEuZn2 | # generated using pymatgen
data_AcEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47668486
_cell_length_b 5.47668486
_cell_length_c 5.47668486
_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_AcEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74520201
_cell_length_b 7.74520201
_cell_length_c 7.74520201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1619654781877475,
2.2358472315043207,
5.476684859999999
],
[
0,
0,
0
],
[
4.742948217281621,
3.353770847256482,
8.215027289999998
],
[
1.580982739093872,
1.117923615752161,
2.7383424299999994
]
] | [
[
4.742948217281622,
0,
2.7383424299999994
],
[
1.580982739093873,
4.471694463008642,
2.7383424299999994
],
[
0,
0,
5.47668486
]
] | [
89,
63,
30,
30
] | [
1,
1,
1
] | -0.260713 | 0 | 0 | 225 | 225 | [
"Ac",
"Eu",
"Zn"
] |
mp-1094249 | mp-1094249 | MgSn3 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92701867
_cell_length_b 5.92701867
_cell_length_c 5.92701867
_cell_angle_alpha 134.26161181
_cell_angle_beta 134.26161181
_cell_angle_gamma 66.67967855
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60681800
_cell_length_b 4.60681800
_cell_length_c 9.90316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
1.744780537886876,
2.0884935012782937,
-1.7903412531116174
],
[
0.494822445611269,
3.132740251917441,
1.1731680818125012
],
[
2.9947386301624825,
1.0442467506391468,
1.1731680819642638
]
] | [
[
4.24469672243809,
0,
-1.790341252959855
],
[
-0.7551356466643381,
4.176987002556588,
-1.79034125326338
],
[
0,
0,
5.92701867
]
] | [
12,
50,
50,
50
] | [
1,
1,
1
] | -0.014623 | 0 | 0.055553 | 139 | 139 | [
"Mg",
"Sn"
] |
mp-861592 | mp-861592 | PuAu3 | # generated using pymatgen
data_PuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37366765
_cell_length_b 6.37366765
_cell_length_c 4.85632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999637
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37366765
_cell_length_b 6.37366765
_cell_length_c 4.85632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2140817500000014,
3.679838868054901,
-2.3313784890574878e-7
],
[
3.642245250000001,
1.8399194340274505,
3.1868337084310765
],
[
3.642245250000002,
4.641244610239528,
-1.665197451622442
],
[
3.642245250000001,
1.7570329034439474,
0.000003075516213557189... | [
[
4.856327,
0,
2.973642658081434e-16
],
[
2.1132773860994654e-15,
5.519758302082351,
-3.1868341747067723
],
[
0,
0,
6.37366765
]
] | [
94,
94,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.368586 | 0 | 0 | 194 | 194 | [
"Au",
"Pu"
] |
mp-549058 | mp-549058 | Ba2Fe2Se2OF2 | # generated using pymatgen
data_Ba2Fe2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26583749
_cell_length_b 4.26571510
_cell_length_c 19.94658516
_cell_angle_alpha 89.99747917
_cell_angle_beta 89.99713969
_cell_angle_gamma 90.00067607
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2Fe2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26577630
_cell_length_b 4.26577630
_cell_length_c 19.94658516
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.00010579853651878578,
4.265659641278078,
13.369130710466063
],
[
2.1329993692268596,
2.132802093490918,
3.396038448538467
],
[
2.1328884587611836,
2.132913002083403,
16.55057199212001
],
[
4.2657820294515245,
0.00005545429624246618,
6.5774797301924135
... | [
[
4.265837484684362,
0,
0.0002129584016424815
],
[
0.00005034330368066306,
4.265715095574321,
-0.0001876777431673128
],
[
0,
0,
19.94658516
]
] | [
56,
56,
56,
56,
26,
26,
26,
26,
34,
34,
34,
34,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.333676 | 1.8885 | 0.003916 | 139 | 139 | [
"Ba",
"F",
"Fe",
"O",
"Se"
] |
mp-1277667 | mp-1277667 | Mg2FeWO6 | # generated using pymatgen
data_Mg2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23148645
_cell_length_b 5.23304023
_cell_length_c 5.56756242
_cell_angle_alpha 89.40010753
_cell_angle_beta 62.61207771
_cell_angle_gamma 119.86795256
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23226334
_cell_length_b 5.23226334
_cell_length_c 14.09574992
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.10927483815893112,
3.031017095825686,
-0.34118462152669166
],
[
1.40149522773022,
0.8906115457455129,
2.502802895748718
],
[
-1.44229649446993,
2.1127565569720734,
2.723732188391348
],
[
0.09994321858090208,
0.012899413256329793,
0.08841102173038604
... | [
[
4.64510155124996,
0,
-2.4065498239406593
],
[
-2.9634370296144295,
4.312742646716637,
-0.05478944697702262
],
[
0,
0,
5.56756242
]
] | [
12,
12,
26,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.442092 | 2.3885 | 0.005299 | 146 | 146 | [
"Fe",
"Mg",
"O",
"W"
] |
mp-20973 | mp-20973 | Ce2S3 | # generated using pymatgen
data_Ce2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 7.45547400
_cell_length_c 15.45685900
_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_Ce2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 7.45547400
_cell_length_c 15.45685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0098679999999998,
1.9335548154779998,
0.6617545043670001
],
[
3.0296039999999995,
5.521919184522,
14.795104495633
],
[
1.0098679999999995,
5.661291815478,
7.066674995633001
],
[
3.029604,
1.794182184522,
8.390184004367
],
[
1.009868,
1.0230... | [
[
4.039472,
0,
2.4734632275226784e-16
],
[
-4.565161185113157e-16,
7.455474,
4.565161185113157e-16
],
[
0,
0,
15.456859
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.328465 | 0 | 0 | 62 | 62 | [
"Ce",
"S"
] |
mp-1275790 | mp-1275790 | Ca3Fe2(WO6)2 | # generated using pymatgen
data_Ca3Fe2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50950684
_cell_length_b 7.74901008
_cell_length_c 5.53535900
_cell_angle_alpha 90.00001775
_cell_angle_beta 89.99997924
_cell_angle_gamma 90.06184677
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca3Fe2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50950684
_cell_length_b 5.53535900
_cell_length_c 7.74901008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06184677
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.710813523684824,
0.000033212153999996234,
1.9371332929988854
],
[
5.493896208338892,
2.767640752486686,
5.808568108872332
],
[
5.363877432186701,
2.7676905707176855,
1.9292113245671894
],
[
5.390406694037665,
5.535320252486372,
3.889748116622357
],
... | [
[
5.509503630248059,
0,
0.005947124536427937
],
[
0.000002003778703989581,
5.535358999999372,
0.000001714831757340074
],
[
0,
0,
7.749010080000001
]
] | [
20,
20,
20,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.513056 | 2.0105 | 0.038281 | 6 | 6 | [
"Ca",
"Fe",
"O",
"W"
] |
mp-13799 | mp-13799 | K2NaYF6 | # generated using pymatgen
data_K2NaYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30496853
_cell_length_b 6.30496853
_cell_length_c 6.30496853
_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_K2NaYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91657201
_cell_length_b 8.91657201
_cell_length_c 8.91657201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8200876390138097,
1.2869963119004793,
3.1524842649999996
],
[
5.460262917041428,
3.860988935701433,
9.457452794999998
],
[
3.640175278027619,
2.5739926238009563,
6.30496853
],
[
0,
0,
0
],
[
2.709753757314314,
3.889807357117509,
4.69343... | [
[
5.460262917041429,
0,
3.152484264999999
],
[
1.8200876390138079,
5.14798524760191,
3.152484265
],
[
0,
0,
6.304968529999998
]
] | [
19,
19,
11,
39,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.559536 | 6.2393 | 0.032049 | 225 | 225 | [
"K",
"Na",
"Y",
"F"
] |
mp-560806 | mp-560806 | Zn2In2S5 | # generated using pymatgen
data_Zn2In2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92144613
_cell_length_b 3.92144613
_cell_length_c 31.04520500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000211
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn2In2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92144613
_cell_length_b 3.92144613
_cell_length_c 31.04520500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9607230024673676,
1.1320240014184688,
21.447952416710002
],
[
4.4263566895010016e-16,
2.2640480028369376,
5.925349916709999
],
[
4.4263566895010016e-16,
2.2640480028369376,
29.018294610755
],
[
1.9607230024673676,
1.1320240014184688,
13.495692110755
... | [
[
3.921446004934735,
0,
1.1108552437992006e-15
],
[
-1.9607230024673679,
3.3960720042554065,
2.401193225566638e-16
],
[
0,
0,
31.045205
]
] | [
30,
30,
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.871982 | 0.2677 | 0.070712 | 186 | 186 | [
"In",
"S",
"Zn"
] |
mp-9925 | mp-9925 | Ca2Sb | # generated using pymatgen
data_Ca2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03272979
_cell_length_b 9.03272979
_cell_length_c 9.03272979
_cell_angle_alpha 149.23850923
_cell_angle_beta 149.23850923
_cell_angle_gamma 44.06035054
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79154000
_cell_length_b 4.79154000
_cell_length_c 16.74643600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5257060716012596,
3.8034063198247363,
3.784087306576197
],
[
0.7446264166395214,
0.8032764959527521,
2.706901934968514
],
[
1.9603679695182048,
4.6066828157774875,
7.126424378792919
],
[
-0.17479827460218553,
2.3033414078887438,
8.397294653020564
],
... | [
[
4.619929037445152,
0,
-1.2708702744964213
],
[
-0.34959654920437105,
4.6066828157774875,
-1.27087027395887
],
[
0,
0,
9.03272979
]
] | [
20,
20,
20,
20,
51,
51
] | [
1,
1,
1
] | -0.944999 | 0 | 0 | 139 | 139 | [
"Ca",
"Sb"
] |
mp-1013900 | mp-1013900 | TiSCl | # generated using pymatgen
data_TiSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43905200
_cell_length_b 4.83423900
_cell_length_c 7.57864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43905200
_cell_length_b 4.83423900
_cell_length_c 7.57864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.719526,
0,
3.0028322691660003
],
[
-1.4800588294158256e-16,
2.4171195,
4.575809730834
],
[
0,
0,
4.739970695196001
],
[
1.7195259999999999,
2.4171195,
2.8386713048040004
],
[
0,
0,
1.24736868678
],
[
1.7195259999999999,
2.41... | [
[
3.439052,
0,
2.1058120119506517e-16
],
[
-2.960117658831651e-16,
4.834239,
2.960117658831651e-16
],
[
0,
0,
7.578642
]
] | [
22,
22,
16,
16,
17,
17
] | [
1,
1,
1
] | -1.866441 | 0 | 0.002422 | 59 | 59 | [
"Cl",
"S",
"Ti"
] |
mp-1220486 | mp-1220486 | Nd(SmSb)3 | # generated using pymatgen
data_Nd(SmSb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16468434
_cell_length_b 8.16468434
_cell_length_c 8.15253598
_cell_angle_alpha 70.53407692
_cell_angle_beta 70.53407692
_cell_angle_gamma 109.53868672
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(SmSb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41991400
_cell_length_b 13.33842201
_cell_length_c 8.15253598
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.28755707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9259159776389367,
3.329846669613913,
4.288689983925986
],
[
4.390527853630656,
0.9451051052576133,
-0.9704817522474635
],
[
-1.3671395929999126,
4.280194180252359,
3.1178793284643427
],
[
4.3940258805863275,
5.71298287222081,
-5.04349395957797
],
[... | [
[
7.686860476399476,
0,
-2.7172593448066102
],
[
-3.8354340536196614,
6.661252072212726,
-2.7168013096232984
],
[
0,
0,
8.16468434
]
] | [
60,
60,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.133432 | 0 | 0.003555 | 9 | 9 | [
"Nd",
"Sb",
"Sm"
] |
mp-976588 | mp-976588 | HoTh3 | # generated using pymatgen
data_HoTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03246600
_cell_length_b 5.03246600
_cell_length_c 5.03246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03246600
_cell_length_b 5.03246600
_cell_length_c 5.03246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
2.516233,
0,
2.516233
],
[
-1.5407483446794712e-16,
2.516233,
2.516233
],
[
2.516233,
2.516233,
3.0814966893589423e-16
]
] | [
[
5.032466,
0,
3.0814966893589423e-16
],
[
-3.0814966893589423e-16,
5.032466,
3.0814966893589423e-16
],
[
0,
0,
5.032466
]
] | [
67,
90,
90,
90
] | [
1,
1,
1
] | 0.032176 | 0 | 0.032176 | 221 | 221 | [
"Ho",
"Th"
] |
mp-19332 | mp-19332 | BaGd2NiO5 | # generated using pymatgen
data_BaGd2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76244565
_cell_length_b 6.76244565
_cell_length_c 6.76244565
_cell_angle_alpha 147.05987757
_cell_angle_beta 128.52152994
_cell_angle_gamma 62.48066205
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaGd2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83450000
_cell_length_b 5.87353600
_cell_length_c 11.56377400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.37705641142513463,
2.618371899692148,
-1.2753679275814767
],
[
0.5946360646750436,
1.0653107911087467,
2.0113164553697795
],
[
2.3284139509325046,
4.171433008275549,
1.1132577804375208
],
[
1.0844685963786393,
5.236743799384296,
3.668142015322174
],... | [
[
3.6771628384578174,
0,
-1.0871355590297473
],
[
-0.7541128228502694,
5.236743799384296,
-2.5507358551629533
],
[
0,
0,
6.762445650000001
]
] | [
56,
64,
64,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.06935 | 0.9697 | 0.005728 | 71 | 71 | [
"Ba",
"Gd",
"Ni",
"O"
] |
mp-12521 | mp-12521 | SrNi3Ge2 | # generated using pymatgen
data_SrNi3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05947434
_cell_length_b 4.05947434
_cell_length_c 14.21617700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000550
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrNi3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05947434
_cell_length_b 4.05947434
_cell_length_c 14.21617700
_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,
3.55404425
],
[
0,
0,
10.66213275
],
[
0,
0,
7.1080885
],
[
0,
0,
0
],
[
2.0297370012629328,
1.171869333957151,
8.126649149696
],
[
5.192045682745869e-16,
2.3437386679143026,
1.0185606496960011
],
[
2.0297370... | [
[
4.059474002525865,
0,
1.149955393265051e-15
],
[
-2.029737001262932,
3.5156080018714544,
2.485711128350907e-16
],
[
0,
0,
14.216177
]
] | [
38,
38,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.445883 | 0 | 0 | 194 | 194 | [
"Sr",
"Ni",
"Ge"
] |
mp-1183548 | mp-1183548 | CaMgCd2 | # generated using pymatgen
data_CaMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15938766
_cell_length_b 5.15938766
_cell_length_c 5.15938766
_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_CaMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29647600
_cell_length_b 7.29647600
_cell_length_c 7.29647600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9787738543546327,
2.10631119203535,
5.159387659999998
],
[
0,
0,
0
],
[
1.489386927177316,
1.0531555960176735,
2.5796938299999983
],
[
4.4681607815319495,
3.1594667880530256,
7.7390814899999985
]
] | [
[
4.46816078153195,
0,
2.5796938299999996
],
[
1.4893869271773157,
4.212622384070701,
2.579693829999999
],
[
0,
0,
5.159387659999999
]
] | [
20,
12,
48,
48
] | [
1,
1,
1
] | -0.260174 | 0 | 0 | 225 | 225 | [
"Ca",
"Cd",
"Mg"
] |
mp-28760 | mp-28760 | KRbS | # generated using pymatgen
data_KRbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05139400
_cell_length_b 8.35496900
_cell_length_c 9.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KR... | # generated using pymatgen
data_KRbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05139400
_cell_length_b 8.35496900
_cell_length_c 9.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KR... | [
[
3.7885454999999997,
5.404938060697,
4.057978483047001
],
[
1.2628484999999998,
2.950030939303,
5.498728516952999
],
[
3.7885455,
1.227453560697,
0.7203750169530003
],
[
1.2628484999999996,
7.127515439303001,
8.836331983047
],
[
1.2628484999999996... | [
[
5.051394,
0,
3.0930867466660725e-16
],
[
-5.115943021412682e-16,
8.354969,
5.115943021412682e-16
],
[
0,
0,
9.556707
]
] | [
19,
19,
19,
19,
37,
37,
37,
37,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.18379 | 2.2219 | 0.008082 | 62 | 62 | [
"K",
"Rb",
"S"
] |
mp-11629 | mp-11629 | Tb2Al6Si4Au | # generated using pymatgen
data_Tb2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.01758135
_cell_length_b 17.01758135
_cell_length_c 17.01758189
_cell_angle_alpha 14.21587005
_cell_angle_beta 14.21587005
_cell_angle_gamma 14.21587075
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Tb2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21147386
_cell_length_b 4.21147386
_cell_length_c 50.52893421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.5268473572445815,
2.057335032968428,
5.751876514409546
],
[
2.7093228589259253,
1.5804440251265277,
12.30795277472976
],
[
5.911247039397375,
3.4482398558310337,
3.647944390545966
],
[
0.32492317677313187,
0.18953920226392143,
14.411884898593344
],
... | [
[
4.179107820486502,
0,
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],
[
2.057062395684005,
3.6377790580949556,
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],
[
0,
0,
17.01758189
]
] | [
65,
65,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
79
] | [
1,
1,
1
] | -0.393336 | 0 | 0 | 166 | 166 | [
"Al",
"Au",
"Si",
"Tb"
] |
mp-1522476 | mp-1522476 | KSrCeSbO6 | # generated using pymatgen
data_KSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98518425
_cell_length_b 5.98518425
_cell_length_c 5.98518425
_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_KSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46432874
_cell_length_b 8.46432874
_cell_length_c 8.46432874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.183321606830512,
3.6651618572606077,
8.977776375000001
],
[
1.7277738689435043,
1.221720619086869,
2.992592125
],
[
0,
0,
0
],
[
3.4555477378870085,
2.443441238173739,
5.9851842500000005
],
[
2.6351770344106273,
3.603620613203592,
4.564... | [
[
5.183321606830512,
0,
2.9925921250000003
],
[
1.7277738689435043,
4.886882476347476,
2.9925921250000003
],
[
0,
0,
5.98518425
]
] | [
19,
38,
58,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.840445 | 1.9233 | 0.015441 | 216 | 216 | [
"Ce",
"K",
"O",
"Sb",
"Sr"
] |
mp-40143 | mp-40143 | Cs2KZrOF5 | # generated using pymatgen
data_Cs2KZrOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70809323
_cell_length_b 6.70809323
_cell_length_c 6.70809323
_cell_angle_alpha 120.29082599
_cell_angle_beta 120.29082599
_cell_angle_gamma 89.49700842
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2KZrOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67858400
_cell_length_b 6.67858400
_cell_length_c 9.52822600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.009539916793193059,
4.091332571512523,
0.01662089441682302
],
[
3.8597929012126944,
1.3568684444765302,
0.016620893682577912
],
[
1.9524087648442325,
2.749082572259127,
-3.3065141477250983
],
[
3.814478332115667,
5.370963342256794,
-0.06232829698368176... | [
[
5.792279674578145,
0,
-3.324602291023038
],
[
-1.908226294260856,
5.468928254071987,
-3.3246022895545493
],
[
0,
0,
6.70809323
]
] | [
55,
55,
19,
40,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.384289 | 4.8767 | 0 | 107 | 107 | [
"Cs",
"K",
"Zr",
"O",
"F"
] |
mp-761602 | mp-761602 | Li3Fe(CoO3)2 | # generated using pymatgen
data_Li3Fe(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45494526
_cell_length_b 6.45494526
_cell_length_c 5.75610018
_cell_angle_alpha 76.31832468
_cell_angle_beta 76.31832468
_cell_angle_gamma 25.43970510
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Fe(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59305999
_cell_length_b 2.84255400
_cell_length_c 5.75610018
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.03285396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.7122727505308539,
3.7028285671005596,
3.1555050430260256
],
[
0,
0,
0
],
[
1.7532026883642031,
1.8814914310603745,
1.312079268815506
],
[
-0.1536587410760645,
2.7921599990804675,
-0.6807377258349125
],
[
0.87129069788753,
0.9196984134571188... | [
[
2.772792921047186,
0,
-0.625885496488643
],
[
-0.307317482152129,
5.584319998160935,
-1.361475451669825
],
[
0,
0,
6.454945260000001
]
] | [
3,
3,
3,
26,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.783012 | 0.5348 | 0.033252 | 12 | 12 | [
"Co",
"Fe",
"Li",
"O"
] |
mvc-9593 | mvc-9593 | Zn(CuO2)2 | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94503253
_cell_length_b 5.94503253
_cell_length_c 5.94503165
_cell_angle_alpha 59.89761390
_cell_angle_beta 59.89761390
_cell_angle_gamma 59.89761576
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93582970
_cell_length_b 5.93582970
_cell_length_c 14.57355330
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.05243306708525844,
0.0370471383001567,
5.854027234360939
],
[
4.286948697296726,
3.028988958745853,
4.449505599307978
],
[
1.6912099850622024,
1.1949423082446513,
3.0097164954760447
],
[
4.288615961795773,
3.0301669821176063,
7.41595302276146
],
[
... | [
[
5.14322916883474,
0,
2.9633198095288735
],
[
1.7179416091367914,
4.847832805568792,
2.9633198095288735
],
[
0,
0,
5.94503165
]
] | [
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.060117 | 0 | 0.069544 | 160 | 160 | [
"Cu",
"O",
"Zn"
] |
mp-1215873 | mp-1215873 | Zr2Ti(PbO3)3 | # generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85282290
_cell_length_b 5.85282290
_cell_length_c 7.29113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998759
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85282290
_cell_length_b 5.85282290
_cell_length_c 7.29113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-2.617753421834231e-16,
3.3791286655518054,
2.3356697487200004
],
[
0,
0,
7.1154720960399995
],
[
2.926411998927709,
1.689564332775903,
4.702385128980001
],
[
2.926411998927709,
1.689564332775903,
0.6811082000800016
],
[
-2.617753421834231e-16,
... | [
[
5.852823997855418,
0,
1.6579701010468713e-15
],
[
-2.9264119989277098,
5.068692998327708,
3.5838204152306647e-16
],
[
0,
0,
7.29113
]
] | [
40,
40,
22,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.792315 | 2.9249 | 0.035082 | 156 | 156 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1223478 | mp-1223478 | KCr5Se8 | # generated using pymatgen
data_KCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63902862
_cell_length_b 9.63902862
_cell_length_c 9.05542253
_cell_angle_alpha 75.56018778
_cell_angle_beta 75.56018778
_cell_angle_gamma 22.11605266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.92013000
_cell_length_b 3.69759000
_cell_length_c 9.05542253
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.71909236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4095302489001453,
4.379126001397458,
-1.4476317325442452
],
[
1.953469034351448,
8.58321833651906,
0.3664921024963416
],
[
1.230459452545036,
0.17503366627585665,
6.305966342176146
],
[
0.7788507218318313,
5.818816223868889,
3.988968987661931
],
[
... | [
[
3.6289384657084853,
0,
-0.7092090054008089
],
[
-0.4413012037000462,
8.758252002794917,
-2.2580859815302206
],
[
0,
0,
9.63902862
]
] | [
19,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.911053 | 0.1558 | 0.000829 | 5 | 5 | [
"Cr",
"K",
"Se"
] |
mp-989534 | mp-989534 | LaMoN3 | # generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89039000
_cell_length_b 5.83559000
_cell_length_c 7.98778953
_cell_angle_alpha 71.09462573
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83559000
_cell_length_b 3.89039000
_cell_length_c 7.98778953
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.90537427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9725974999999998,
4.095045190236339,
4.10494463046999
],
[
2.9177925,
1.4257437416630052,
1.9920778018900913
],
[
0.9725974999999998,
3.559749495399379,
0.13214663790285697
],
[
2.9177925,
1.9610394364999668,
5.964875794457225
],
[
0.9725974999... | [
[
3.89039,
0,
2.382176830467436e-16
],
[
-3.3805082471093345e-16,
5.520788931899346,
-1.890767097639919
],
[
0,
0,
7.98778953
]
] | [
57,
57,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.091796 | 1.2238 | 0.022803 | 11 | 11 | [
"La",
"Mo",
"N"
] |
mp-1222667 | mp-1222667 | Li5Mn2Co(NiO5)2 | # generated using pymatgen
data_Li5Mn2Co(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06593900
_cell_length_b 5.88852768
_cell_length_c 6.60805630
_cell_angle_alpha 103.23971354
_cell_angle_beta 97.78098202
_cell_angle_gamma 106.26081537
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Li5Mn2Co(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06593900
_cell_length_b 5.88852768
_cell_length_c 6.60805630
_cell_angle_alpha 103.23971354
_cell_angle_beta 97.78098202
_cell_angle_gamma 106.26081537
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
-0.6719066057249758,
4.888696260723836,
1.3010475334804164
],
[
4.08016954839785,
2.7169696499307125,
-1.32908089416125
],
[
3.8176944062712406,
0.5466971507942444,
3.259216998745387
],
[
1.7480202842801658,
3.7865230312977833,
-0.03277145796935463
],
... | [
[
5.019296055995108,
0,
-0.6858608124050796
],
[
-1.8484527491997405,
5.425789763636444,
-1.3486237847969649
],
[
0,
0,
6.6080563
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.864425 | 1.0403 | 0.037645 | 1 | 1 | [
"Co",
"Li",
"Mn",
"Ni",
"O"
] |
mp-759972 | mp-759972 | VF4 | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09121000
_cell_length_b 4.98019300
_cell_length_c 10.46949104
_cell_angle_alpha 65.97806456
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF... | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98019300
_cell_length_b 3.09121000
_cell_length_c 10.46949104
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.02193544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.0211567464,
1.1914176986492635,
2.3425710763164926
],
[
1.0700532536,
3.674520799145844,
6.950906963756158
],
[
1.0478490921699999,
0.18552256505050194,
8.298074552314509
],
[
0.4768840579099998,
0.5393498582526609,
3.401086058153874
],
[
1.061... | [
[
3.09121,
0,
1.8928202159961447e-16
],
[
-3.040924263976006e-16,
4.966206200993161,
-0.37298563841798477
],
[
0,
0,
9.589657413297317
]
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.962921 | 2.8126 | 0.044573 | 7 | 7 | [
"F",
"V"
] |
mp-867358 | mp-867358 | PuCl2 | # generated using pymatgen
data_PuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83692800
_cell_length_b 6.83692800
_cell_length_c 4.06057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83692800
_cell_length_b 6.83692800
_cell_length_c 4.06057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.030286,
3.418464,
3.4184640000000006
],
[
4.060572,
2.017734702144,
2.0177347021440006
],
[
4.060572,
4.819193297856,
4.819193297856001
],
[
2.030286,
1.4007292978560004,
5.436198702144002
],
[
2.0302859999999994,
... | [
[
4.060572,
0,
2.486383251253683e-16
],
[
-4.186410995600458e-16,
6.836928,
4.186410995600458e-16
],
[
0,
0,
6.836928
]
] | [
94,
94,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.168377 | 0 | 0 | 136 | 136 | [
"Cl",
"Pu"
] |
mp-570759 | mp-570759 | Tb4Bi3 | # generated using pymatgen
data_Tb4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17153685
_cell_length_b 8.17153685
_cell_length_c 8.17153685
_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_Tb4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43567800
_cell_length_b 9.43567800
_cell_length_c 9.43567800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.492720495267332,
4.317518545914146,
-2.3231488599264285
],
[
0.566670788443475,
0.9815025965316292,
4.486465182042156
],
[
2.7187578367607657,
7.765638849209364e-16,
-0.9612260516285276
],
[
0.566670788443475,
5.690529302233407,
0.400696757042156
],
... | [
[
7.704198827295427,
0,
-2.7238456178743355
],
[
-3.852099413647713,
6.6720318987650336,
-2.723845616062832
],
[
0,
0,
8.17153685
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.745025 | 0 | 0.031442 | 220 | 220 | [
"Bi",
"Tb"
] |
mp-1225327 | mp-1225327 | DyCuPbS3 | # generated using pymatgen
data_DyCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83335869
_cell_length_b 6.83335869
_cell_length_c 10.21746600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.58076719
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DyCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92947200
_cell_length_b 13.08963001
_cell_length_c 10.21746600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.1456126587235572e-17,
0.044845072404599,
5.129995546746
],
[
1.9647360013445436,
6.499969931185582,
0.02126254674600152
],
[
1.9647360013445447,
0.42361969592237825,
7.672336089264001
],
[
-1.8081477378217933e-15,
6.121195307667803,
2.563603089264001
... | [
[
3.92947200268909,
0,
1.1131288239226872e-15
],
[
-1.9647360013445465,
6.544815003590182,
4.1842254235671253e-16
],
[
0,
0,
10.217466
]
] | [
66,
66,
29,
29,
82,
82,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.351608 | 1.6686 | 0 | 36 | 36 | [
"Cu",
"Dy",
"Pb",
"S"
] |
mp-1213954 | mp-1213954 | CeBiRh | # generated using pymatgen
data_CeBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81933200
_cell_length_b 7.45581900
_cell_length_c 7.92519900
_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_CeBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81933200
_cell_length_b 7.45581900
_cell_length_c 7.92519900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.614499,
7.335474625521,
2.4429901429440006
],
[
1.204833,
0.120344374479,
5.482208857056
],
[
1.2048329999999998,
3.8482538744789996,
6.405589642944
],
[
3.6144990000000004,
3.607565125521,
1.5196093570560005
],
[
3.614499,
6.159669601764,
... | [
[
4.819332,
0,
2.950989753914206e-16
],
[
-4.56537243668601e-16,
7.455819,
4.56537243668601e-16
],
[
0,
0,
7.925199
]
] | [
58,
58,
58,
58,
83,
83,
83,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.726554 | 0.0144 | 0 | 62 | 62 | [
"Bi",
"Ce",
"Rh"
] |
mp-1186633 | mp-1186633 | PmSm3 | # generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32248304
_cell_length_b 6.32248304
_cell_length_c 6.32248304
_cell_angle_alpha 131.88100437
_cell_angle_beta 131.88100437
_cell_angle_gamma 70.41703259
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15516400
_cell_length_b 5.15516400
_cell_length_c 10.33168599
_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
],
[
3.295886038668322,
1.1532061079430387,
1.059558078037219
],
[
0.4730646469143288,
3.4596183238291154,
1.0595580779060083
],
[
1.8844753427913252,
2.306412215886077,
-2.1016834420283863
]
] | [
[
4.707296734545318,
0,
-2.101683441897175
],
[
-0.9383460489626678,
4.612824431772155,
-2.101683442159598
],
[
0,
0,
6.32248304
]
] | [
61,
62,
62,
62
] | [
1,
1,
1
] | 0.013365 | 0 | 0.013365 | 139 | 139 | [
"Pm",
"Sm"
] |
mp-1189340 | mp-1189340 | Fe2P | # generated using pymatgen
data_Fe2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05128500
_cell_length_b 6.51667200
_cell_length_c 6.73153162
_cell_angle_alpha 118.94964782
_cell_angle_beta 116.70988949
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05128500
_cell_length_b 6.51667200
_cell_length_c 10.10786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
3.9991527789256156,
4.6468222362479485,
-3.6196176950645587
],
[
3.7027703401745953,
0.8302341090448662,
2.522889228756134
],
[
4.693380640109457,
2.2511249284787995,
-2.239892563170365
],
[
3.008542478990754,
3.2259314168140145,
1.1431640968619416
],
... | [
[
5.40557549762855,
0,
-2.719890382104187
],
[
-1.5871475498366312,
5.477056345292814,
-3.154335175773066
],
[
0,
0,
6.731531619441647
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.458325 | 0 | 0 | 44 | 44 | [
"Fe",
"P"
] |
mp-977541 | mp-977541 | Hf2TcOs | # generated using pymatgen
data_Hf2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61088351
_cell_length_b 4.61088351
_cell_length_c 4.61088351
_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_Hf2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52077399
_cell_length_b 6.52077399
_cell_length_c 6.52077399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9931422535507597,
2.823577965728273,
6.916325264999999
],
[
1.331047417850253,
0.9411926552427574,
2.3054417549999995
],
[
0,
0,
0
],
[
2.6620948357005068,
1.8823853104855148,
4.610883509999999
]
] | [
[
3.9931422535507592,
0,
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],
[
1.3310474178502532,
3.7647706209710314,
2.305441755
],
[
0,
0,
4.610883509999999
]
] | [
72,
72,
43,
76
] | [
1,
1,
1
] | -0.633287 | 0 | 0 | 225 | 225 | [
"Hf",
"Tc",
"Os"
] |
mp-1186639 | mp-1186639 | PmPuAu2 | # generated using pymatgen
data_PmPuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20550375
_cell_length_b 5.20550375
_cell_length_c 5.20550375
_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_PmPuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36169400
_cell_length_b 7.36169400
_cell_length_c 7.36169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0053989913301065,
2.125138006940729,
5.205503750000001
],
[
0,
0,
0
],
[
1.5026994956650532,
1.0625690034703645,
2.602751875000001
],
[
4.508098486995159,
3.187707010411093,
7.808255625000001
]
] | [
[
4.508098486995159,
0,
2.6027518750000005
],
[
1.5026994956650532,
4.250276013881456,
2.6027518750000005
],
[
0,
0,
5.20550375
]
] | [
61,
94,
79,
79
] | [
1,
1,
1
] | -0.600792 | 0 | 0 | 225 | 225 | [
"Au",
"Pm",
"Pu"
] |
mp-561153 | mp-561153 | XeF3 | # generated using pymatgen
data_XeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46613500
_cell_length_b 6.57835500
_cell_length_c 6.85590421
_cell_angle_alpha 87.31578162
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe... | # generated using pymatgen
data_XeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57835500
_cell_length_b 7.46613500
_cell_length_c 6.85590421
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.68421838
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe... | [
[
2.9681065008205354,
6.848381995054133,
3.7330675000000006
],
[
0,
0,
0
],
[
-0.16053549958973234,
3.4241909975270675,
3.7330675
],
[
3.128642000410268,
3.4241909975270666,
7.466135
],
[
5.289795903272181,
5.676952558036135,
1.421843283265... | [
[
6.578355,
0,
4.0280806972024935e-16
],
[
-0.32107099917946463,
6.848381995054133,
4.198030573018682e-16
],
[
0,
0,
7.466135
]
] | [
54,
54,
54,
54,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -0.836902 | 2.6429 | 0 | 14 | 14 | [
"F",
"Xe"
] |
mp-1215227 | mp-1215227 | ZrTaTe4 | # generated using pymatgen
data_ZrTaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83252611
_cell_length_b 3.83252611
_cell_length_c 14.50820700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000184
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZrTaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83252611
_cell_length_b 3.83252611
_cell_length_c 14.50820700
_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,
7.2541035
],
[
0,
0,
0
],
[
1.916263001705677,
1.1063550008988818,
1.7695660077900028
],
[
1.916263001705677,
1.1063550008988818,
9.121019576760002
],
[
-1.3253527936346164e-16,
2.212710001797764,
5.387187423240002
],
[
-1.3... | [
[
3.8325260034113535,
0,
1.0856662574287188e-15
],
[
-1.9162630017056765,
3.3190650026966453,
2.3467454166300783e-16
],
[
0,
0,
14.508207
]
] | [
40,
73,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.862241 | 0 | 0.040883 | 164 | 164 | [
"Ta",
"Te",
"Zr"
] |
mp-625220 | mp-625220 | FeHO2 | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01207000
_cell_length_b 3.02381500
_cell_length_c 4.65263400
_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_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02381500
_cell_length_b 4.65263400
_cell_length_c 10.01207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7559537499999999,
2.529385863564,
6.50572294116
],
[
0.7559537499999998,
4.449565136435999,
1.4996879411600004
],
[
2.26786125,
2.1098252873459997,
3.61414701653
],
[
2.26786125,
0.21649171265400002,
8.62018201653
],
[
0.7559537499999998,
4... | [
[
3.023815,
0,
1.8515526804818768e-16
],
[
-2.8489166678520734e-16,
4.652634,
2.8489166678520734e-16
],
[
0,
0,
10.01207
]
] | [
26,
26,
26,
26,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.495626 | 1.8148 | 0.054107 | 26 | 26 | [
"Fe",
"H",
"O"
] |
mp-1186695 | mp-1186695 | Pr2TlHg | # generated using pymatgen
data_Pr2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53400576
_cell_length_b 5.53400576
_cell_length_c 5.53400576
_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_Pr2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82626600
_cell_length_b 7.82626600
_cell_length_c 7.82626600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.792589572849409,
3.388872586405757,
8.301008640000001
],
[
1.5975298576164698,
1.1296241954685862,
2.7670028800000006
],
[
0,
0,
0
],
[
3.195059715232939,
2.2592483909371714,
5.534005759999999
]
] | [
[
4.792589572849409,
0,
2.7670028800000006
],
[
1.597529857616469,
4.518496781874343,
2.7670028800000006
],
[
0,
0,
5.534005759999999
]
] | [
59,
59,
81,
80
] | [
1,
1,
1
] | -0.426803 | 0 | 0.007318 | 225 | 225 | [
"Hg",
"Pr",
"Tl"
] |
mvc-9578 | mvc-9578 | Mg(CuO2)2 | # generated using pymatgen
data_Mg(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90722660
_cell_length_b 5.90722660
_cell_length_c 5.90722710
_cell_angle_alpha 60.54684997
_cell_angle_beta 60.54684997
_cell_angle_gamma 60.54684861
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95598619
_cell_length_b 5.95598619
_cell_length_c 14.40960221
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.760299621894359,
4.800187604989796,
11.581194513419417
],
[
2.5630414962270747,
1.8199015885949974,
4.390793866241913
],
[
5.167775367574228,
3.6694070754589165,
8.853011712632329
],
[
5.145624638858491,
1.815574640865731,
5.842164395757912
],
[
... | [
[
5.143765132227601,
0,
2.904652538295611
],
[
1.6955352483629602,
4.856282524429481,
2.904652538295611
],
[
0,
0,
5.9072271
]
] | [
12,
12,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.433604 | 0 | 0.065077 | 160 | 160 | [
"Cu",
"Mg",
"O"
] |
mp-504651 | mp-504651 | CsVO3 | # generated using pymatgen
data_CsVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61229100
_cell_length_b 5.90076300
_cell_length_c 12.54641300
_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_CsVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61229100
_cell_length_b 5.90076300
_cell_length_c 12.54641300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4817309979849997,
4.42557225,
5.037033519936
],
[
0.48173099798499985,
1.47519075,
1.236172980064
],
[
5.130560002015,
1.47519075,
7.509379480063999
],
[
5.130560002015,
4.42557225,
11.310240019936
],
[
3.080496733244,
4.42557225,
2.168... | [
[
5.612291,
0,
3.436537104516749e-16
],
[
-3.613175260238567e-16,
5.900763,
3.613175260238567e-16
],
[
0,
0,
12.546413
]
] | [
55,
55,
55,
55,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.418073 | 3.1287 | 0 | 57 | 57 | [
"Cs",
"O",
"V"
] |
mp-1221317 | mp-1221317 | Na2ScIn(SiO3)4 | # generated using pymatgen
data_Na2ScIn(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80580482
_cell_length_b 6.80580482
_cell_length_c 5.42202543
_cell_angle_alpha 77.35294403
_cell_angle_beta 77.35294403
_cell_angle_gamma 85.13256952
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na2ScIn(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02488601
_cell_length_b 9.20747401
_cell_length_c 5.42202543
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.29425439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
3.068702109189626,
2.010625558640922,
5.512170583730591
],
[
6.264058832995397,
4.622609990331638,
3.654094068482093
],
[
3.8911052864002658,
5.9154137839956284,
1.8470919366455507
],
[
5.436205139955757,
0.6919425969229283,
7.343463197090096
],
[
... | [
[
5.290472322369958,
0,
1.18712356972815
],
[
1.3975681612815987,
6.635684116411516,
0.5774762243686736
],
[
0,
0,
6.805804819999999
]
] | [
11,
11,
21,
49,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.058055 | 4.2777 | 0.001827 | 5 | 5 | [
"In",
"Na",
"O",
"Sc",
"Si"
] |
mp-1217925 | mp-1217925 | TaNb(Cu3S4)2 | # generated using pymatgen
data_TaNb(Cu3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83425200
_cell_length_b 7.83425200
_cell_length_c 5.54041700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TaNb(Cu3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83425200
_cell_length_b 7.83425200
_cell_length_c 5.54041700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.540417,
3.917126,
3.9171260000000006
],
[
0,
0,
0
],
[
5.540417,
1.9556878295160003,
5.878564170484001
],
[
5.540417,
5.878564170484,
1.955687829516001
],
[
-1.1975134202741017e-16,
1.9556878295160003,
1.9556878295160003
],
[
5.... | [
[
5.540417,
0,
3.3925269724957906e-16
],
[
-4.797095817756875e-16,
7.834252,
4.797095817756875e-16
],
[
0,
0,
7.834252
]
] | [
73,
41,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.859071 | 1.7852 | 0 | 115 | 115 | [
"Cu",
"Nb",
"S",
"Ta"
] |
mp-10200 | mp-10200 | ZrBeSi | # generated using pymatgen
data_ZrBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74451961
_cell_length_b 3.74451961
_cell_length_c 7.25462600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999319
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74451961
_cell_length_b 3.74451961
_cell_length_c 7.25462600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.627313
],
[
0,
0,
0
],
[
-1.3857507717004293e-16,
2.161899330642316,
1.8136565000000004
],
[
1.8722599977175292,
1.0809496653211579,
5.4409695000000005
],
[
-1.3857507717004293e-16,
2.161899330642316,
5.4409695000000005
],
[
... | [
[
3.744519995435058,
0,
1.0607361843578978e-15
],
[
-1.8722599977175292,
3.242848995963474,
2.2928569773654976e-16
],
[
0,
0,
7.254626
]
] | [
40,
40,
4,
4,
14,
14
] | [
1,
1,
1
] | -0.722525 | 0 | 0 | 194 | 194 | [
"Zr",
"Be",
"Si"
] |
mp-560663 | mp-560663 | Rb(CoS)2 | # generated using pymatgen
data_Rb(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15657003
_cell_length_b 7.15657003
_cell_length_c 7.15657003
_cell_angle_alpha 149.53817528
_cell_angle_beta 149.53817528
_cell_angle_gamma 43.61973644
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76020200
_cell_length_b 3.76020200
_cell_length_c 13.28863199
_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
],
[
2.6538526157271702,
0.9045353214240343,
2.5904431434317075
],
[
0.7053088146588824,
2.713605964272103,
2.590443143261144
],
[
1.1405528762661283,
1.228485601438838,
4.188998230488307
],
[
2.2186085541199243,
2.389655684257299,
... | [
[
3.6281245162613147,
0,
-0.9878418714830114
],
[
-0.2689630858752615,
3.618141285696137,
-0.9878418718241385
],
[
0,
0,
7.156570030000001
]
] | [
37,
27,
27,
16,
16
] | [
1,
1,
1
] | -0.814086 | 0 | 0 | 139 | 139 | [
"Rb",
"Co",
"S"
] |
mp-1113462 | mp-1113462 | Cs2NdAgF6 | # generated using pymatgen
data_Cs2NdAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76866370
_cell_length_b 6.76866370
_cell_length_c 6.76866370
_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_Cs2NdAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57233600
_cell_length_b 9.57233600
_cell_length_c 9.57233600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9539449046245245,
1.3816476921249035,
3.3843318500000024
],
[
5.8618347138735745,
4.144943076374709,
10.152995550000002
],
[
3.90788980924905,
2.7632953842498056,
6.768663700000002
],
[
0,
0,
0
],
[
2.9752562747125277,
4.082238377515312,
... | [
[
5.861834713873574,
0,
3.3843318500000015
],
[
1.953944904624524,
5.526590768499611,
3.3843318500000006
],
[
0,
0,
6.7686637
]
] | [
55,
55,
60,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.164763 | 3.3433 | 0.019955 | 225 | 225 | [
"Ag",
"Cs",
"F",
"Nd"
] |
mp-866024 | mp-866024 | Be2RhAu | # generated using pymatgen
data_Be2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05217865
_cell_length_b 4.05217865
_cell_length_c 4.05217865
_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_Be2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73064600
_cell_length_b 5.73064600
_cell_length_c 5.73064600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1697632171909773,
0.8271475032583322,
2.026089325000001
],
[
3.5092896515729315,
2.481442509774997,
6.078267975000001
],
[
0,
0,
0
],
[
2.3395264343819546,
1.6542950065166648,
4.052178650000001
]
] | [
[
3.5092896515729315,
0,
2.0260893250000005
],
[
1.1697632171909773,
3.308590013033329,
2.0260893250000005
],
[
0,
0,
4.05217865
]
] | [
4,
4,
45,
79
] | [
1,
1,
1
] | -0.414463 | 0 | 0 | 225 | 225 | [
"Be",
"Rh",
"Au"
] |
mp-927 | mp-927 | CuP2 | # generated using pymatgen
data_CuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82006700
_cell_length_b 5.80453100
_cell_length_c 7.53438026
_cell_angle_alpha 67.32145403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80453100
_cell_length_b 4.82006700
_cell_length_c 7.53438026
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.67854597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.638808380465,
1.2207487032162163,
0.10717891912564298
],
[
2.228774880465,
1.4578590626507613,
2.5417419766744827
],
[
0.18125861953499975,
4.136466828517739,
5.190662872474609
],
[
2.5912921195349994,
3.8993564690831937,
2.7560998149257685
],
[
... | [
[
4.820067,
0,
2.9514398116128926e-16
],
[
-3.2803484266402375e-16,
5.357215531733956,
-2.2344623238062145
],
[
0,
0,
7.532304115406466
]
] | [
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.11218 | 0.9645 | 0 | 14 | 14 | [
"Cu",
"P"
] |
mp-19740 | mp-19740 | YInPt | # generated using pymatgen
data_YInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73064169
_cell_length_b 7.73064169
_cell_length_c 3.85782100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73064169
_cell_length_b 7.73064169
_cell_length_c 3.85782100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9289105000000015,
3.971105771206339,
2.292718740171001
],
[
1.9289105000000026,
6.694932270545508,
-0.7201173148824911
],
[
1.928910500000001,
2.7238264993391694,
-1.5726020469231128
],
[
6.675497669981828e-16,
1.74360138081179,
1.0066686186404044
],... | [
[
3.857821,
0,
2.3622340696667205e-16
],
[
2.5632008132446466e-15,
6.694932270545508,
-3.865321155817301
],
[
0,
0,
7.73064169
]
] | [
39,
39,
39,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.994191 | 0 | 0 | 189 | 189 | [
"Y",
"In",
"Pt"
] |
mp-18773 | mp-18773 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736100
_cell_length_b 5.40736100
_cell_length_c 7.81784500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736100
_cell_length_b 5.40736100
_cell_length_c 7.81784500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | [
[
-1.6555268351210576e-16,
2.7036805,
1.8003011644450002
],
[
-1.6555268351210576e-16,
2.7036805,
5.709223664445
],
[
2.7036805,
0,
2.108621335555
],
[
2.7036805,
0,
6.017543835555001
],
[
1.5111194756159998,
1.5111194756159998,
5.863383750... | [
[
5.407361,
0,
3.3110536702421153e-16
],
[
-3.3110536702421153e-16,
5.407361,
3.3110536702421153e-16
],
[
0,
0,
7.817845
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18486 | 1.3385 | 0.000088 | 130 | 130 | [
"W",
"O"
] |
mp-28704 | mp-28704 | Cr4As3 | # generated using pymatgen
data_Cr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75026040
_cell_length_b 6.75026040
_cell_length_c 9.32520323
_cell_angle_alpha 76.84934701
_cell_angle_beta 76.84934701
_cell_angle_gamma 30.68857434
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.01927000
_cell_length_b 3.57248800
_cell_length_c 9.32520323
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.64598662
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.662601615
],
[
1.7862440004184108,
1.8678175060600093,
8.371707376987828
],
[
7.83212498566462e-17,
4.458063245736708,
-0.5822712363686282
],
[
6.739451538105036e-17,
2.7508345484418104,
5.543282425878512
],
[
1.786244000418411,
3.575... | [
[
3.572488000836822,
0,
2.1875179976085704e-16
],
[
-1.7862440004184108,
6.325880751796718,
-1.5357670893807998
],
[
0,
0,
9.32520323
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.108696 | 0 | 0.055116 | 12 | 12 | [
"As",
"Cr"
] |
mp-1215888 | mp-1215888 | YTmTe2 | # generated using pymatgen
data_YTmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32818500
_cell_length_b 4.32818500
_cell_length_c 6.14890400
_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_YTmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32818500
_cell_length_b 4.32818500
_cell_length_c 6.14890400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1640925,
2.1640925,
2.6502489531837935e-16
],
[
0,
0,
3.074452
],
[
0,
0,
0
],
[
2.1640925,
2.1640925,
3.0744520000000004
]
] | [
[
4.328185,
0,
2.6502489531837935e-16
],
[
-2.6502489531837935e-16,
4.328185,
2.6502489531837935e-16
],
[
0,
0,
6.148904
]
] | [
39,
69,
52,
52
] | [
1,
1,
1
] | -1.445147 | 0 | 0.02516 | 123 | 123 | [
"Te",
"Tm",
"Y"
] |
mp-1069603 | mp-1069603 | LaAl3Au | # generated using pymatgen
data_LaAl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30350996
_cell_length_b 6.30350996
_cell_length_c 6.30350996
_cell_angle_alpha 139.37949868
_cell_angle_beta 139.37949868
_cell_angle_gamma 58.79666454
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaAl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37594000
_cell_length_b 4.37594000
_cell_length_c 10.98359001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5011317132100883,
4.018616611449825,
3.1560773942369282
],
[
1.4106329635482815,
1.6191316192375593,
3.8113406853855114
],
[
0.607462346247889,
3.0524719788113184,
1.6412816207190324
],
[
2.9404836301464488,
1.0198782796690318,
1.6412816210353594
],
... | [
[
4.103874029557877,
0,
-1.5189038347985255
],
[
-0.5621685382392427,
4.065187398284572,
-1.5189038354311788
],
[
0,
0,
6.30350996
]
] | [
57,
13,
13,
13,
79
] | [
1,
1,
1
] | -0.658235 | 0 | 0 | 107 | 107 | [
"Al",
"Au",
"La"
] |
mp-1189580 | mp-1189580 | CeGe2Pt | # generated using pymatgen
data_CeGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43395500
_cell_length_b 8.79163200
_cell_length_c 9.67347224
_cell_angle_alpha 117.02760058
_cell_angle_beta 103.24886444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43395500
_cell_length_b 8.79163200
_cell_length_c 16.65387400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.076220930462694,
1.9813878964750353,
7.639152745980048
],
[
3.6150236509292557,
5.793395097603926,
5.680343915878337
],
[
0.2175930268117583,
5.471946694713732,
0.9241657574349247
],
[
3.1577115839005345,
2.3028362993652296,
3.7380373463477334
],
[... | [
[
4.315939970679657,
0,
-1.016178680899518
],
[
-0.9406353599673636,
7.7747829940789615,
-3.995090454293073
],
[
0,
0,
9.673472238975247
]
] | [
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.865437 | 0 | 0 | 71 | 71 | [
"Ce",
"Ge",
"Pt"
] |
mp-1189345 | mp-1189345 | V5As3C | # generated using pymatgen
data_V5As3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14565186
_cell_length_b 7.14565186
_cell_length_c 5.24466000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V5As3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14565186
_cell_length_b 7.14565186
_cell_length_c 5.24466000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6223300000000007,
2.0627720388512154,
3.5728258842772522
],
[
2.6223300000000016,
4.125544077702431,
-9.144549486427755e-8
],
[
1.5794928921934976e-15,
4.125544077702431,
-9.144549530836676e-8
],
[
5.2446600000000005,
2.0627720388512154,
3.572825884277... | [
[
5.24466,
0,
3.2114280408080785e-16
],
[
2.369239338290246e-15,
6.188316116553645,
-3.572826067168242
],
[
0,
0,
7.14565186
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
6,
6
] | [
1,
1,
1
] | -0.439901 | 0 | 0.068756 | 193 | 193 | [
"As",
"C",
"V"
] |
mp-1219643 | mp-1219643 | Rb3Br2Cl | # generated using pymatgen
data_Rb3Br2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93482186
_cell_length_b 10.93482186
_cell_length_c 10.93482186
_cell_angle_alpha 154.14981520
_cell_angle_beta 154.14981520
_cell_angle_gamma 36.88188768
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb3Br2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89173600
_cell_length_b 4.89173600
_cell_length_c 20.74664200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.002489886376539,
3.1650126373094642,
2.1484051533031057
],
[
0,
0,
0
],
[
1.5142033360433926,
1.5961661405684637,
6.598079174103222
],
[
3.7638327293340885,
3.9675664544661227,
5.4659254868646885
],
[
0.752860493085844,
0.7936123234118047,
... | [
[
4.767795697131853,
0,
-1.0941687658701662
],
[
-0.2511024747119209,
4.761178777877928,
-1.094168766723505
],
[
0,
0,
10.93482186
]
] | [
37,
37,
37,
35,
35,
17
] | [
1,
1,
1
] | -2.095135 | 4.3979 | 0.005549 | 139 | 139 | [
"Br",
"Cl",
"Rb"
] |
mp-1025911 | mp-1025911 | Mo2WS6 | # generated using pymatgen
data_Mo2WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18781185
_cell_length_b 3.18781185
_cell_length_c 29.10874500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999686
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo2WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18781185
_cell_length_b 3.18781185
_cell_length_c 29.10874500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.593906000648501,
0.9202420003031276,
6.733696872105001
],
[
1.593906000648501,
0.9202420003031276,
22.375048127895
],
[
-9.321362941256594e-16,
1.840484000606256,
4.311426674751705e-16
],
[
1.593906000648501,
0.9202420003031276,
27.535155354045
],
... | [
[
3.1878120012970026,
0,
9.03033644586861e-16
],
[
-1.5939060006485026,
2.7607260009093837,
1.9519717891932513e-16
],
[
0,
0,
29.108745
]
] | [
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.183516 | 1.2505 | 0.00218 | 187 | 187 | [
"Mo",
"S",
"W"
] |
mp-1183845 | mp-1183845 | CeSmMg2 | # generated using pymatgen
data_CeSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42216834
_cell_length_b 5.42216834
_cell_length_c 5.42216834
_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_CeSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66810400
_cell_length_b 7.66810400
_cell_length_c 7.66810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.130490350690466,
2.2135909554122812,
5.422168340000001
],
[
0,
0,
0
],
[
4.6957355260356985,
3.3203864331184225,
8.13325251
],
[
1.5652451753452326,
1.1067954777061408,
2.7110841700000003
]
] | [
[
4.6957355260356985,
0,
2.7110841700000003
],
[
1.5652451753452319,
4.427181910824563,
2.7110841700000003
],
[
0,
0,
5.422168339999999
]
] | [
58,
62,
12,
12
] | [
1,
1,
1
] | -0.014314 | 0 | 0.063258 | 225 | 225 | [
"Ce",
"Mg",
"Sm"
] |
mp-989548 | mp-989548 | Rb2NaTlF6 | # generated using pymatgen
data_Rb2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35987961
_cell_length_b 6.35987961
_cell_length_c 6.35987961
_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_Rb2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99422800
_cell_length_b 8.99422800
_cell_length_c 8.99422800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.835939102423556,
1.2982049891692407,
3.1799398050000005
],
[
5.507817307270669,
3.8946149675077204,
9.539819414999998
],
[
3.6718782048471135,
2.5964099783384813,
6.35987961
],
[
0,
0,
0
],
[
2.7325346506049195,
3.9248423724755375,
4.73... | [
[
5.507817307270669,
0,
3.179939804999999
],
[
1.835939102423555,
5.19281995667696,
3.1799398049999987
],
[
0,
0,
6.359879609999999
]
] | [
37,
37,
11,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.718639 | 3.6281 | 0 | 225 | 225 | [
"Rb",
"Na",
"Tl",
"F"
] |
mp-1025396 | mp-1025396 | NbTl3Se4 | # generated using pymatgen
data_NbTl3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99435025
_cell_length_b 6.99435025
_cell_length_c 6.99435025
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NbTl3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07638000
_cell_length_b 8.07638000
_cell_length_c 8.07638000
_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
],
[
4.945752492728169,
2.8554315323888675,
-7.752695704493912e-10
],
[
1.6485841642427228,
2.8554315323888675,
4.662900166408244
],
[
-8.881784197001252e-16,
5.710863064777735,
0
],
[
-1.0112085546632015,
5.710863064777735,
3.854... | [
[
6.594336656970893,
0,
-2.3314500843670256
],
[
-3.2971683284854474,
5.710863064777735,
-2.3314500828164872
],
[
0,
0,
6.99435025
]
] | [
41,
81,
81,
81,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.824073 | 2.3069 | 0 | 217 | 217 | [
"Nb",
"Tl",
"Se"
] |
mp-636978 | mp-636978 | KCuCl3 | # generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37214100
_cell_length_b 4.75782200
_cell_length_c 9.83098369
_cell_angle_alpha 89.24271194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75782200
_cell_length_b 14.37214100
_cell_length_c 9.83098369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.75728806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0853956950380563,
5.275926387469847,
12.210269178638999
],
[
3.4775253052024544,
9.469261108952375,
5.024198678639
],
[
3.542492305122284,
4.554198610144968,
2.1618718213609993
],
[
1.1503626949578862,
0.36086388866243996,
9.347942321360998
],
[
... | [
[
4.757822,
0,
2.913325741606429e-16
],
[
-0.12993399983966009,
9.830124997614815,
6.019741354214167e-16
],
[
0,
0,
14.372141
]
] | [
19,
19,
19,
19,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.441143 | 0.2416 | 0.021944 | 14 | 14 | [
"Cl",
"Cu",
"K"
] |
mp-862363 | mp-862363 | Sc2PdPt | # generated using pymatgen
data_Sc2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67821988
_cell_length_b 4.67821988
_cell_length_c 4.67821988
_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_Sc2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61600200
_cell_length_b 6.61600200
_cell_length_c 6.61600200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.051457260569388,
2.864812902636088,
7.0173298200000005
],
[
1.350485753523129,
0.954937634212028,
2.3391099399999993
],
[
2.7009715070462588,
1.909875268424058,
4.678219879999999
],
[
0,
0,
0
]
] | [
[
4.051457260569388,
0,
2.3391099400000006
],
[
1.3504857535231296,
3.819750536848117,
2.3391099400000006
],
[
0,
0,
4.67821988
]
] | [
21,
21,
46,
78
] | [
1,
1,
1
] | -1.089415 | 0 | 0 | 225 | 225 | [
"Sc",
"Pd",
"Pt"
] |
mp-5501 | mp-5501 | Tl(CoS)2 | # generated using pymatgen
data_Tl(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06651423
_cell_length_b 7.06651423
_cell_length_c 7.06651423
_cell_angle_alpha 149.37432160
_cell_angle_beta 149.37432160
_cell_angle_gamma 43.86061336
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl(CoS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73238000
_cell_length_b 3.73238000
_cell_length_c 13.11034601
_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
],
[
2.632433202911276,
0.8974356809453917,
2.5475759126111663
],
[
0.6975515441436416,
2.692307042836175,
2.5475759128236124
],
[
2.195798602177507,
2.367083531547013,
0.9529126902858064
],
[
1.134186144877411,
1.2226591922345544,
... | [
[
3.5998740322950944,
0,
-0.9856812024950564
],
[
-0.2698892852401758,
3.589742723781567,
-0.9856812020701639
],
[
0,
0,
7.066514229999999
]
] | [
81,
27,
27,
16,
16
] | [
1,
1,
1
] | -0.556596 | 0 | 0.053455 | 139 | 139 | [
"Tl",
"Co",
"S"
] |
mp-4271 | mp-4271 | EuTaO4 | # generated using pymatgen
data_EuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67424311
_cell_length_b 6.67424311
_cell_length_c 5.14867625
_cell_angle_alpha 69.93372701
_cell_angle_beta 69.93372701
_cell_angle_gamma 115.09818135
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16248800
_cell_length_b 11.26414000
_cell_length_c 5.14867625
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.74982044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4820606083280707,
1.813895934932856,
3.043429539439467
],
[
0.9900278983963743,
3.133371824521375,
-0.21241131111256703
],
[
-0.4933870878616325,
4.465126832688859,
3.2295830069771267
],
[
3.9654755945860787,
0.4821409267653715,
-0.39856477865022655
... | [
[
4.83613298276632,
0,
-1.766546036850951
],
[
-1.3640444760418746,
4.947267759454231,
-2.076678844822149
],
[
0,
0,
6.67424311
]
] | [
63,
63,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.34502 | 0 | 0.007741 | 15 | 15 | [
"Eu",
"O",
"Ta"
] |
mp-1104284 | mp-1104284 | Dy(GaFe)6 | # generated using pymatgen
data_Dy(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02998200
_cell_length_b 6.59468161
_cell_length_c 6.59468161
_cell_angle_alpha 80.52507019
_cell_angle_beta 67.58164414
_cell_angle_gamma 67.58164414
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02998200
_cell_length_b 8.52416600
_cell_length_c 8.71763599
_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
],
[
1.512289209793477,
4.055450303904101,
2.928926762644887
],
[
0.7604594181669213,
2.0392960278629104,
4.751345176525789
],
[
3.0882891313598333,
4.003736381279059,
5.7034202026283625
],
[
3.8342950869358776,
2.0910099504879534,
... | [
[
4.649835590335313,
0,
1.918266900922568
],
[
2.2727486279603983,
6.094746331767012,
1.0855903291706759
],
[
0,
0,
6.59468161
]
] | [
66,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.320421 | 0 | 0 | 71 | 71 | [
"Dy",
"Fe",
"Ga"
] |
mp-1734 | mp-1734 | CaZn5 | # generated using pymatgen
data_CaZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39726200
_cell_length_b 5.39726200
_cell_length_c 4.25300800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39726200
_cell_length_b 5.39726200
_cell_length_c 4.25300800
_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
],
[
2.126504000000001,
2.337083002146703,
1.349315498776307
],
[
2.126504000000001,
2.337083002146703,
4.047946498776307
],
[
2.126504,
3.303081873154097e-17,
2.698631
],
[
4.253008000000001,
3.1161106695289376,
-1.63159081425616... | [
[
4.253008,
0,
2.6042163169740434e-16
],
[
1.7895365657626184e-15,
4.674166004293406,
-2.698631002447386
],
[
0,
0,
5.397262
]
] | [
20,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.22793 | 0 | 0 | 191 | 191 | [
"Ca",
"Zn"
] |
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