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-1219251 | mp-1219251 | Sm2TiCuO6 | # generated using pymatgen
data_Sm2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83971200
_cell_length_b 5.44905500
_cell_length_c 9.29748321
_cell_angle_alpha 54.44472298
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44905500
_cell_length_b 5.83971200
_cell_length_c 9.29748321
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.55527702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6306910407501123,
5.422178431712,
1.9020038606130558
],
[
0.09379309070963385,
2.502322431712,
1.8954354023138016
],
[
2.818277222169379,
0.4175335682879999,
5.692874665240659
],
[
5.355175172209859,
3.3373895682879997,
5.699443123539912
],
[
2... | [
[
5.448968262919491,
0,
0.030745125160689973
],
[
-3.575792304371194e-16,
5.839712,
3.575792304371194e-16
],
[
0,
0,
7.564133400693024
]
] | [
62,
62,
62,
62,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.172999 | 0 | 0.07415 | 14 | 14 | [
"Cu",
"O",
"Sm",
"Ti"
] |
mp-16415 | mp-16415 | LaPdO3 | # generated using pymatgen
data_LaPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64433600
_cell_length_b 6.03527400
_cell_length_c 7.86131200
_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_LaPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64433600
_cell_length_b 6.03527400
_cell_length_c 7.86131200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.11531378447999965,
5.6098415004660005,
5.895984
],
[
2.9374817844799996,
3.443069499534,
1.9653280000000004
],
[
2.70685421552,
2.592204500466,
5.895984
],
[
5.52902221552,
0.42543249953400003,
1.9653280000000004
],
[
2.822168,
0,
3.930... | [
[
5.644336,
0,
3.4561590078560876e-16
],
[
-3.695539493038622e-16,
6.035274,
3.695539493038622e-16
],
[
0,
0,
7.861312
]
] | [
57,
57,
57,
57,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.362233 | 0 | 0 | 62 | 62 | [
"La",
"O",
"Pd"
] |
mp-1183276 | mp-1183276 | AlTl2F5 | # generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38752020
_cell_length_b 6.38752020
_cell_length_c 7.56941800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.69885755
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89840800
_cell_length_b 9.16624200
_cell_length_c 7.56941800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.784709
],
[
0,
0,
0
],
[
6.234929657080609,
3.181738510370898,
5.6770635
],
[
2.9954973035508137,
6.3265159196464795,
5.6770635
],
[
3.202656471125777,
0.05819665511898723,
1.8923544999999993
],
[
-0.03677588240401729,
... | [
[
6.3875202,
0,
3.9112280837095305e-16
],
[
-0.1893664253234089,
6.384712574765467,
3.9112280837095305e-16
],
[
0,
0,
7.569418
]
] | [
13,
13,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.975282 | 4.0615 | 0.000365 | 63 | 63 | [
"Al",
"F",
"Tl"
] |
mp-1106338 | mp-1106338 | Nb2B2Os | # generated using pymatgen
data_Nb2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92948500
_cell_length_b 5.92948500
_cell_length_c 6.89760400
_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_Nb2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92948500
_cell_length_b 5.92948500
_cell_length_c 6.89760400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.938695988159999,
4.828788769965,
3.4488020000000006
],
[
1.9907890118399998,
1.1006962300349998,
3.448802
],
[
4.95553151184,
1.864046269965,
4.17578705101195e-16
],
[
0.9739534881599998,
4.065438730035,
3.0857377748302935e-16
],
[
4.8287887699... | [
[
5.929485,
0,
3.6307624129211217e-16
],
[
-3.6307624129211217e-16,
5.929485,
3.6307624129211217e-16
],
[
0,
0,
6.897604
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.585659 | 0 | 0.029817 | 128 | 128 | [
"B",
"Nb",
"Os"
] |
mp-1226989 | mp-1226989 | Cd3(GaTe3)2 | # generated using pymatgen
data_Cd3(GaTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28964900
_cell_length_b 8.99026909
_cell_length_c 7.86901355
_cell_angle_alpha 71.11978374
_cell_angle_beta 113.55609150
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cd3(GaTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.42656577
_cell_length_b 6.28964900
_cell_length_c 8.99026909
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.67135109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-0.016368820545834915,
0.12136540531324937,
0.12086178967979404
],
[
3.3497180351169047,
2.2496321583949577,
6.643107981614668
],
[
-0.01637228183735656,
4.377901161108825,
4.175093225038702
],
[
3.077993335115952,
6.717480362092888,
1.8756000212436157
... | [
[
6.289649,
0,
3.8512992578051754e-16
],
[
-3.144825001770287,
6.748896475184874,
-2.5463397898869102
],
[
0,
0,
8.990269090000002
]
] | [
48,
48,
48,
31,
31,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.619838 | 0.6487 | 0.019016 | 5 | 5 | [
"Cd",
"Ga",
"Te"
] |
mp-12381 | mp-12381 | PrSnRh | # generated using pymatgen
data_PrSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53155615
_cell_length_b 7.53155615
_cell_length_c 4.20446200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53155615
_cell_length_b 7.53155615
_cell_length_c 4.20446200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.102231000000001,
2.6947525807227786,
1.5558162106565938
],
[
2.1022310000000015,
3.827766288448842,
-2.209961838240644
],
[
2.102231000000003,
6.522518869171621,
0.6541459281201477
],
[
1.875972405248212e-15,
4.899931417644404,
2.828976873502792
],
... | [
[
4.204462,
0,
2.5744904652183397e-16
],
[
2.497191158067087e-15,
6.522518869171621,
-3.7657779247319523
],
[
0,
0,
7.53155615
]
] | [
59,
59,
59,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.835895 | 0 | 0 | 189 | 189 | [
"Pr",
"Sn",
"Rh"
] |
mp-1072024 | mp-1072024 | TmAlGe | # generated using pymatgen
data_TmAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55838027
_cell_length_b 5.55838027
_cell_length_c 5.72109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.16321704
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05957000
_cell_length_b 10.34902200
_cell_length_c 5.72109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.50588760214974e-16,
3.207296454618941,
4.290820500000001
],
[
2.0297849996003507,
1.9672145446275262,
1.4302735000000009
],
[
0,
0,
2.860547
],
[
0,
0,
0
],
[
2.0297849996003503,
1.1048098434491131,
4.290820500000001
],
[
2.3951... | [
[
4.059569999200701,
0,
1.1499825869098174e-15
],
[
-2.0297849996003503,
5.1745109992464675,
3.40352630304965e-16
],
[
0,
0,
5.721094
]
] | [
69,
69,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.628161 | 0 | 0 | 63 | 63 | [
"Al",
"Ge",
"Tm"
] |
mp-504921 | mp-504921 | Sc7CBr12 | # generated using pymatgen
data_Sc7CBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61297876
_cell_length_b 8.61297876
_cell_length_c 8.61297895
_cell_angle_alpha 107.74740593
_cell_angle_beta 107.74740593
_cell_angle_gamma 107.74740988
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sc7CBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.91373990
_cell_length_b 13.91373990
_cell_length_c 9.32063123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.403430119368693,
3.8468052072158314,
1.7543019560171222
],
[
-0.1390835812450357,
0.6597533279067993,
2.17030897051367
],
[
2.2663556394894373,
0.16428771311641754,
-0.03874411595647689
],
[
-0.29480865456000055,
2.1089045464179463,
-0.7940206058158417... | [
[
8.203083667827695,
0,
-2.6254183397755257
],
[
-3.596878920302022,
7.372451674583457,
-2.6254183397755257
],
[
0,
0,
8.61297895
]
] | [
21,
21,
21,
21,
21,
21,
21,
6,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.859577 | 0 | 0 | 146 | 146 | [
"Br",
"C",
"Sc"
] |
mp-1102443 | mp-1102443 | CoSbS | # generated using pymatgen
data_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84365900
_cell_length_b 5.84365900
_cell_length_c 5.84365900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84365900
_cell_length_b 5.84365900
_cell_length_c 5.84365900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.8077495890019994,
5.729579089002,
3.0359094109980007
],
[
5.729579089002,
3.0359094109980003,
2.8077495890020003
],
[
3.0359094109980003,
2.807749589002,
5.729579089002
],
[
0.11407991099799998,
0.114079910998,
0.11407991099800001
],
[
0.746913... | [
[
5.843659,
0,
3.578209144829311e-16
],
[
-3.578209144829311e-16,
5.843659,
3.578209144829311e-16
],
[
0,
0,
5.843659
]
] | [
27,
27,
27,
27,
51,
51,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.587975 | 0.7083 | 0.010522 | 198 | 198 | [
"Co",
"S",
"Sb"
] |
mp-193 | mp-193 | Zr2Cu | # generated using pymatgen
data_Zr2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05923844
_cell_length_b 6.05923844
_cell_length_c 6.05923844
_cell_angle_alpha 149.06423057
_cell_angle_beta 149.06423057
_cell_angle_gamma 44.31677061
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23197600
_cell_length_b 3.23197600
_cell_length_c 11.22346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9944546891902047,
1.0737572783041278,
3.5937086360777237
],
[
1.8819363939966887,
2.03201103310688,
0.7416054246532615
],
[
0,
0,
0
]
] | [
[
3.114914131795333,
0,
-0.8619621897574755
],
[
-0.23852304860843968,
3.105768311411008,
-0.8619621895115396
],
[
0,
0,
6.05923844
]
] | [
40,
40,
29
] | [
1,
1,
1
] | -0.132384 | 0 | 0 | 139 | 139 | [
"Zr",
"Cu"
] |
mp-1228461 | mp-1228461 | Ba3TiMoO8 | # generated using pymatgen
data_Ba3TiMoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04878657
_cell_length_b 6.04878657
_cell_length_c 8.00745118
_cell_angle_alpha 90.00000067
_cell_angle_beta 112.19112176
_cell_angle_gamma 59.99999373
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba3TiMoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04878628
_cell_length_b 6.04878628
_cell_length_c 21.61735499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.8463593700057475,
5.034084862835105,
4.786922132942991
],
[
6.361420808214081,
4.081374646077586,
8.427264629767166
],
[
1.6349527949650682,
1.0489566853190875,
3.999347574926524
],
[
4.714763649645164,
3.0249086488765453,
4.456602417823205
],
[
... | [
[
5.600747383700668,
0,
2.2846110639193022
],
[
2.334414381620791,
5.091058903018787,
2.2846110632419534
],
[
0,
0,
8.007451541619675
]
] | [
56,
56,
56,
22,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.025522 | 2.7765 | 0.029937 | 160 | 160 | [
"Ba",
"Mo",
"O",
"Ti"
] |
mp-1187860 | mp-1187860 | YMg2 | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04236180
_cell_length_b 6.04236180
_cell_length_c 6.04236180
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54519001
_cell_length_b 8.54519001
_cell_length_c 8.54519001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | [
[
5.232838817656667,
3.7001758128212257,
9.063542700000001
],
[
0,
0,
0
],
[
2.6164194088283326,
1.850087906410613,
4.53177135
],
[
5.232838817656666,
1.850087906410613,
6.042361800000001
],
[
2.616419408828334,
1.850087906410613,
7.5529522... | [
[
5.232838817656667,
0,
3.021180900000001
],
[
1.7442796058855559,
4.9335677504283,
3.0211809000000005
],
[
0,
0,
6.042361799999999
]
] | [
39,
39,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.088758 | 0 | 0.008652 | 227 | 227 | [
"Mg",
"Y"
] |
mp-1205941 | mp-1205941 | LiTmGe | # generated using pymatgen
data_LiTmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98772307
_cell_length_b 6.98772307
_cell_length_c 4.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001011
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98772307
_cell_length_b 6.98772307
_cell_length_c 4.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.109747000000002,
4.61699605856492,
2.6656250035024422
],
[
2.109747,
1.5150082901358855e-16,
1.65647469235885
],
[
2.1097470000000005,
1.4345490181639664,
-0.8282370930492386
],
[
9.747234687361075e-16,
2.545921323050303,
1.4698889601786473
],
[
... | [
[
4.219494,
0,
2.583694910560731e-16
],
[
2.31687560609097e-15,
6.051545076728887,
-3.493860467187947
],
[
0,
0,
6.98772307
]
] | [
3,
3,
3,
69,
69,
69,
32,
32,
32
] | [
1,
1,
1
] | -0.704682 | 0 | 0 | 189 | 189 | [
"Ge",
"Li",
"Tm"
] |
mp-1207205 | mp-1207205 | Pr(AlGe)2 | # generated using pymatgen
data_Pr(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33071594
_cell_length_b 4.33071594
_cell_length_c 6.91518200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33071594
_cell_length_b 4.33071594
_cell_length_c 6.91518200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-1.936625526715785e-15,
2.5003400016491626,
4.42474835452
],
[
2.165358001420198,
1.2501700008245809,
2.490433645480001
],
[
-1.936625526715785e-15,
2.5003400016491626,
1.8616154006740002
],
[
2.165358001420198,
1.250170000824580... | [
[
4.330716002840397,
0,
1.2267919984379424e-15
],
[
-2.1653580014202007,
3.7505100024737437,
2.6517987069687107e-16
],
[
0,
0,
6.915182
]
] | [
59,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.44405 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"Pr"
] |
mp-30455 | mp-30455 | HoBiPt | # generated using pymatgen
data_HoBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75778071
_cell_length_b 4.75778071
_cell_length_c 4.75778071
_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_HoBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72851801
_cell_length_b 6.72851801
_cell_length_c 6.72851801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.74690597366371,
1.9423558412594435,
4.757780709999999
],
[
0,
0,
0
],
[
4.120358960495564,
2.913533761889166,
7.136671064999999
]
] | [
[
4.1203589604955635,
0,
2.3788903549999993
],
[
1.3734529868318555,
3.8847116825188888,
2.3788903549999993
],
[
0,
0,
4.75778071
]
] | [
67,
83,
78
] | [
1,
1,
1
] | -1.029591 | 0 | 0 | 216 | 216 | [
"Ho",
"Bi",
"Pt"
] |
mp-866076 | mp-866076 | NdAu3 | # generated using pymatgen
data_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49968360
_cell_length_b 6.49968360
_cell_length_c 4.86073300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49968360
_cell_length_b 6.49968360
_cell_length_c 4.86073300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6455497500000007,
1.876297114815355,
3.2498416670449015
],
[
1.2151832500000013,
3.75259422963071,
-2.6591019960941454e-7
],
[
1.2151832500000004,
0.877865007405775,
1.5205066706019663
],
[
1.215183250000002,
3.873161329634515,
3.2498415255463726
],
... | [
[
4.860733,
0,
2.9763405549799554e-16
],
[
2.155059721100704e-15,
5.628891344446065,
-3.249842198865299
],
[
0,
0,
6.4996836
]
] | [
60,
60,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.650297 | 0 | 0.027958 | 194 | 194 | [
"Au",
"Nd"
] |
mp-27449 | mp-27449 | GaTeCl | # generated using pymatgen
data_GaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16141600
_cell_length_b 5.98308800
_cell_length_c 15.90599800
_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_GaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16141600
_cell_length_b 5.98308800
_cell_length_c 15.90599800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.080708,
3.161379935968,
3.0402247397260003
],
[
-3.5595902664267666e-16,
5.8132520640320005,
10.993223739726
],
[
-1.0399451768170302e-17,
0.169835935968,
4.912774260274
],
[
2.080708,
2.8217080640320003,
12.865773260274
],
[
2.080708,
1.47... | [
[
4.161416,
0,
2.548132392160291e-16
],
[
-3.66358478410847e-16,
5.983088,
3.66358478410847e-16
],
[
0,
0,
15.905998
]
] | [
31,
31,
31,
31,
52,
52,
52,
52,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.064969 | 2.1714 | 0 | 58 | 58 | [
"Cl",
"Ga",
"Te"
] |
mp-14625 | mp-14625 | NdCoGe3 | # generated using pymatgen
data_NdCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82596401
_cell_length_b 5.82596401
_cell_length_c 5.82596401
_cell_angle_alpha 136.41700280
_cell_angle_beta 136.41700280
_cell_angle_gamma 63.33629705
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32554600
_cell_length_b 4.32554600
_cell_length_c 9.91699199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2439886053456344,
2.636564970659787,
-0.2131771205084239
],
[
3.368706096875632,
3.958047055280083,
2.600027712975603
],
[
1.0491079877456546,
3.59219844942819,
2.624086212356338
],
[
0.7729908236717581,
0.9082223160489271,
1.9334468768988566
],
[
... | [
[
4.0164464571510585,
0,
-1.6057727222617406
],
[
-0.6419869067419798,
3.964807051302553,
-1.6057727224718281
],
[
0,
0,
5.82596401
]
] | [
60,
27,
32,
32,
32
] | [
1,
1,
1
] | -0.567256 | 0 | 0 | 107 | 107 | [
"Nd",
"Co",
"Ge"
] |
mp-1185912 | mp-1185912 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09242009
_cell_length_b 6.09242009
_cell_length_c 8.10995710
_cell_angle_alpha 69.58633175
_cell_angle_beta 69.58633175
_cell_angle_gamma 32.75718622
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69037201
_cell_length_b 3.43591800
_cell_length_c 8.10995710
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.31829175
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7179590013041197,
5.151776033035161,
3.6602368023932175
],
[
-8.353649795694334e-16,
0.2934543561330525,
2.324710784274497
],
[
1.7179590013041202,
2.040273374517438,
4.337399249663725
],
[
-1.707879865039148e-15,
3.9138573563616608,
6.315831773102179
... | [
[
3.435918002608242,
0,
2.1038929920134754e-16
],
[
-1.7179590013041224,
5.445230389168215,
-2.1250095133322873
],
[
0,
0,
8.1099571
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.023971 | 0 | 0.039236 | 12 | 12 | [
"In",
"Mg"
] |
mp-977359 | mp-977359 | CaSnAu2 | # generated using pymatgen
data_CaSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02134344
_cell_length_b 5.02134344
_cell_length_c 5.02134344
_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_CaSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10125199
_cell_length_b 7.10125199
_cell_length_c 7.10125199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.899073986777561,
2.0499548752119323,
5.02134344
],
[
0,
0,
0
],
[
1.44953699338878,
1.0249774376059664,
2.5106717200000004
],
[
4.348610980166341,
3.074932312817899,
7.532015159999999
]
] | [
[
4.348610980166341,
0,
2.51067172
],
[
1.4495369933887794,
4.0999097504238655,
2.51067172
],
[
0,
0,
5.021343439999999
]
] | [
20,
50,
79,
79
] | [
1,
1,
1
] | -0.592416 | 0 | 0 | 225 | 225 | [
"Au",
"Ca",
"Sn"
] |
mp-768907 | mp-768907 | Sr3TeO6 | # generated using pymatgen
data_Sr3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06038112
_cell_length_b 6.06038112
_cell_length_c 6.06038108
_cell_angle_alpha 59.59511291
_cell_angle_beta 59.59511291
_cell_angle_gamma 59.59510587
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02325431
_cell_length_b 6.02325431
_cell_length_c 14.89010380
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.46789517030974,
1.7397605698720524,
7.811148573573891
],
[
4.319574239443747,
3.0451151373160212,
4.577615249287993
],
[
0.8261839110832677,
0.5824243303596022,
4.6176401358438355
],
[
5.9182681803800525,
4.172126006819552,
7.8462435792992276
],
[
... | [
[
5.2268999560245195,
0,
2.993177766008029
],
[
1.7564309352361547,
4.922949676772511,
2.993177766008029
],
[
0,
0,
6.06038108
]
] | [
38,
38,
38,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.727323 | 3.077 | 0.02214 | 146 | 146 | [
"O",
"Sr",
"Te"
] |
mp-5386 | mp-5386 | Er(SiRh)2 | # generated using pymatgen
data_Er(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74210168
_cell_length_b 5.74210168
_cell_length_c 5.74210168
_cell_angle_alpha 138.62799893
_cell_angle_beta 138.62799893
_cell_angle_gamma 59.94253766
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05675200
_cell_length_b 4.05675200
_cell_length_c 9.94849000
_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
],
[
2.020722010181746,
2.3326537499235975,
-0.39046184413543883
],
[
1.233394925763633,
1.4237897564447808,
3.266498501432267
],
[
2.7111365831277574,
0.9391108765920944,
1.4380183287459558
],
[
0.5429803528176214,
2.8173326297762835... | [
[
3.7952146982828254,
0,
-1.433032511156502
],
[
-0.5410977623374468,
3.7564435063683788,
-1.4330325115466689
],
[
0,
0,
5.742101679999999
]
] | [
68,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.114517 | 0 | 0 | 139 | 139 | [
"Er",
"Si",
"Rh"
] |
mp-646392 | mp-646392 | Dy3Co | # generated using pymatgen
data_Dy3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22285200
_cell_length_b 6.90262200
_cell_length_c 9.38809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_Dy3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22285200
_cell_length_b 6.90262200
_cell_length_c 9.38809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0.8661525470279998,
3.144882901554,
7.0410734999999995
],
[
4.2043330510559995,
2.229622834842,
8.757330471576
],
[
2.2452734529719995,
6.596193901554,
7.0410735
],
[
5.356699452971999,
3.757739098446,
2.3470245000000003
],
[
3.9775785470279996,
... | [
[
6.222852,
0,
3.810397891683852e-16
],
[
-4.226636969012051e-16,
6.902622,
4.226636969012051e-16
],
[
0,
0,
9.388098
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.157444 | 0 | 0 | 62 | 62 | [
"Co",
"Dy"
] |
mp-1305082 | mp-1305082 | LaFeWO6 | # generated using pymatgen
data_LaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52297761
_cell_length_b 7.82525748
_cell_length_c 5.57537300
_cell_angle_alpha 90.00088161
_cell_angle_beta 90.00130078
_cell_angle_gamma 89.99175607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52297761
_cell_length_b 5.57537300
_cell_length_c 9.57864151
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.21951070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04625982733199146,
5.380374327301762,
5.8847522684894304
],
[
2.808719855422237,
2.9823227703085267,
1.971908396131503
],
[
2.7802276373098613,
0.026516473978028022,
3.9199224134202573
],
[
0.01903576113204034,
2.761822343614444,
0.0054927088426310515
... | [
[
5.522977552830207,
0,
0.0007946665712251508
],
[
-0.0001265647591265561,
5.575372997903435,
-0.00008578824883740816
],
[
0,
0,
7.825257479999999
]
] | [
57,
57,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.532647 | 1.7717 | 0.078638 | 7 | 7 | [
"Fe",
"La",
"O",
"W"
] |
mp-1080067 | mp-1080067 | ErCoGe2 | # generated using pymatgen
data_ErCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48479016
_cell_length_b 8.48479016
_cell_length_c 4.16261400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.02649429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10150600
_cell_length_b 16.46646000
_cell_length_c 4.16261400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.548652694148971,
1.0406535,
5.76211028100001
],
[
0.4312503546597691,
3.1219604999999997,
1.7313559250568205
],
[
2.710871162665584,
1.0406535,
2.3986393811759483
],
[
1.2690318861431549,
3.1219604999999997,
5.094826824880881
],
[
2.16749499941... | [
[
3.979903048808739,
0,
-0.9913239539431704
],
[
6.693993855261061e-16,
4.162614,
2.54886595559298e-16
],
[
0,
0,
8.48479016
]
] | [
68,
68,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.603756 | 0 | 0.016551 | 63 | 63 | [
"Co",
"Er",
"Ge"
] |
mp-4660 | mp-4660 | Tm(FeGe)2 | # generated using pymatgen
data_Tm(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80439263
_cell_length_b 5.80439263
_cell_length_c 5.80439263
_cell_angle_alpha 140.23614353
_cell_angle_beta 140.23614353
_cell_angle_gamma 57.49492337
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94795000
_cell_length_b 3.94795000
_cell_length_c 10.17798000
_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
],
[
2.66308899781207,
0.9201867027254603,
1.5595658119566458
],
[
0.5639986412107415,
2.7605601081763815,
1.559565811957358
],
[
2.018888616586144,
2.302700970127869,
-0.22177339208162106
],
[
1.2081990224366674,
1.378045840773973,
... | [
[
3.7126341761127337,
0,
-1.34263050304371
],
[
-0.48554653708992246,
3.680746810901842,
-1.3426305030422854
],
[
0,
0,
5.80439263
]
] | [
69,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.440783 | 0 | 0 | 139 | 139 | [
"Fe",
"Ge",
"Tm"
] |
mp-1183808 | mp-1183808 | DyLuIr2 | # generated using pymatgen
data_DyLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79759082
_cell_length_b 4.79759082
_cell_length_c 4.79759082
_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_DyLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78481800
_cell_length_b 6.78481800
_cell_length_c 6.78481800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7698903513886766,
1.9586082506101223,
4.797590819999999
],
[
0,
0,
0
],
[
4.154835527083015,
2.937912375915184,
7.19638623
],
[
1.3849451756943378,
0.9793041253050601,
2.398795409999999
]
] | [
[
4.154835527083016,
0,
2.3987954100000004
],
[
1.3849451756943378,
3.9172165012202456,
2.3987954100000004
],
[
0,
0,
4.797590819999999
]
] | [
66,
71,
77,
77
] | [
1,
1,
1
] | -0.905762 | 0 | 0.010368 | 225 | 225 | [
"Dy",
"Ir",
"Lu"
] |
mp-553946 | mp-553946 | CoAsS | # generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49466300
_cell_length_b 4.59551500
_cell_length_c 5.57301300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49466300
_cell_length_b 4.59551500
_cell_length_c 5.57301300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.7473314999999998,
3.38444974102,
2.7704673685860004
],
[
-7.415635964842086e-17,
1.21106525898,
5.556973868586001
],
[
-1.1050347750533093e-17,
0.18046587405,
2.072035087374
],
[
1.7473314999999998,
4.4150491259499995,
4.858541587374001
],
[
1.... | [
[
3.494663,
0,
2.1398639285243434e-16
],
[
-2.813941367591824e-16,
4.595515,
2.813941367591824e-16
],
[
0,
0,
5.573013
]
] | [
27,
27,
33,
33,
16,
16
] | [
1,
1,
1
] | -0.616865 | 0 | 0 | 31 | 31 | [
"Co",
"As",
"S"
] |
mp-1028764 | mp-1028764 | WSeS | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25369120
_cell_length_b 3.25369120
_cell_length_c 36.85244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998366
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25369120
_cell_length_b 3.25369120
_cell_length_c 36.85244500
_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,
33.391373922935
],
[
0,
0,
19.544399386190005
],
[
1.6268460017967052,
0.9392596677641338,
26.467462851445003
],
[
1.6268460017967052,
0.9392596677641338,
12.62019349514
],
[
0,
0,
24.759646845255002
],
[
0,
0,
10.91... | [
[
3.253692003593409,
0,
9.216959303662325e-16
],
[
-1.6268460017967041,
2.8177790032924017,
1.9923112567469555e-16
],
[
0,
0,
36.852445
]
] | [
74,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.99841 | 0.797 | 0.014682 | 156 | 156 | [
"S",
"Se",
"W"
] |
mp-1187502 | mp-1187502 | Tl3Bi | # generated using pymatgen
data_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03768500
_cell_length_b 5.03768500
_cell_length_c 5.03768500
_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_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03768500
_cell_length_b 5.03768500
_cell_length_c 5.03768500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.5423462025906584e-16,
2.5188425,
2.5188425
],
[
2.5188425,
0,
2.5188425
],
[
2.5188425,
2.5188425,
3.084692405181317e-16
],
[
0,
0,
0
]
] | [
[
5.037685,
0,
3.084692405181317e-16
],
[
-3.084692405181317e-16,
5.037685,
3.084692405181317e-16
],
[
0,
0,
5.037685
]
] | [
81,
81,
81,
83
] | [
1,
1,
1
] | -0.035142 | 0 | 0.000764 | 221 | 221 | [
"Bi",
"Tl"
] |
mp-492 | mp-492 | TiN | # generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00770274
_cell_length_b 3.00770274
_cell_length_c 3.00770274
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN... | # generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25353401
_cell_length_b 4.25353401
_cell_length_c 4.25353401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN... | [
[
1.736497986581375,
1.2278895018284768,
3.007702740000001
],
[
0,
0,
0
]
] | [
[
2.604746979872062,
0,
1.5038513700000005
],
[
0.8682489932906875,
2.455779003656953,
1.5038513700000002
],
[
0,
0,
3.0077027399999996
]
] | [
22,
7
] | [
1,
1,
1
] | -1.897004 | 0 | 0 | 225 | 225 | [
"Ti",
"N"
] |
mp-1224480 | mp-1224480 | Hf3ScGa12 | # generated using pymatgen
data_Hf3ScGa12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97798600
_cell_length_b 3.97798600
_cell_length_c 17.60720700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf3ScGa12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97798600
_cell_length_b 3.97798600
_cell_length_c 17.60720700
_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,
15.517865388552
],
[
0,
0,
2.070730793649
],
[
1.9889929999999998,
1.988993,
10.913263828325999
],
[
1.9889929999999998,
1.988993,
6.707166184131
],
[
1.988993,
0,
0.0005986450380001218
],
[
-1.2179069554882458e-16,
1.98... | [
[
3.977986,
0,
2.4358139109764917e-16
],
[
-2.4358139109764917e-16,
3.977986,
2.4358139109764917e-16
],
[
0,
0,
17.607207
]
] | [
72,
72,
72,
21,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.405037 | 0 | 0.008932 | 99 | 99 | [
"Ga",
"Hf",
"Sc"
] |
mp-641564 | mp-641564 | U4Ga12Pd | # generated using pymatgen
data_U4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48378451
_cell_length_b 7.48378451
_cell_length_c 7.48378451
_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_U4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64153000
_cell_length_b 8.64153000
_cell_length_c 8.64153000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.763944925662108,
3.0552422323227773,
-1.2472974180568273
],
[
3.2657792419258273e-18,
5.656495572065351e-18,
3.7418922550000007
],
[
3.5278898513242134,
6.556584063984863e-16,
-1.247297418886346
],
[
1.7639449256621063,
3.0552422323227764,
1.247297418... | [
[
7.055779702648428,
0,
-2.4945948377726928
],
[
-3.527889851324215,
6.110484464645553,
-2.494594836113654
],
[
0,
0,
7.48378451
]
] | [
92,
92,
92,
92,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.303097 | 0 | 0 | 229 | 229 | [
"Ga",
"Pd",
"U"
] |
mp-14089 | mp-14089 | TlCuS2 | # generated using pymatgen
data_TlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96875245
_cell_length_b 6.96875245
_cell_length_c 6.96875245
_cell_angle_alpha 131.84203889
_cell_angle_beta 131.84203889
_cell_angle_gamma 70.47862398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68644000
_cell_length_b 5.68644000
_cell_length_c 11.38344601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.077422242531998,
2.543525279299362,
-2.3200422277536417
],
[
0.5203192342450109,
3.8152879189490427,
1.16433399719833
],
[
0,
0,
0
],
[
3.6345252508189856,
1.2717626396496815,
1.1643339972943865
],
[
1.6093190509849897,
1.6561707021607526,
... | [
[
5.191628259105973,
0,
-2.320042227657586
],
[
-1.0367837740419763,
5.087050558598723,
-2.3200422278496995
],
[
0,
0,
6.968752450000001
]
] | [
81,
81,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.474389 | 0 | 0.001782 | 122 | 122 | [
"Tl",
"Cu",
"S"
] |
mp-862364 | mp-862364 | Sc2OsPt | # generated using pymatgen
data_Sc2OsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60018782
_cell_length_b 4.60018782
_cell_length_c 4.60018782
_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_Sc2OsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50564800
_cell_length_b 6.50564800
_cell_length_c 6.50564800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9838795142997565,
2.817028219991527,
6.90028173
],
[
1.3279598380999187,
0.9390094066638419,
2.3000939099999993
],
[
2.655919676199838,
1.8780188133276852,
4.6001878199999995
],
[
0,
0,
0
]
] | [
[
3.983879514299757,
0,
2.3000939099999997
],
[
1.327959838099918,
3.7560376266553694,
2.30009391
],
[
0,
0,
4.6001878199999995
]
] | [
21,
21,
76,
78
] | [
1,
1,
1
] | -0.837438 | 0 | 0 | 225 | 225 | [
"Sc",
"Os",
"Pt"
] |
mp-862981 | mp-862981 | Er2CdIn | # generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26619755
_cell_length_b 5.26619755
_cell_length_c 5.26619755
_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_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44752800
_cell_length_b 7.44752800
_cell_length_c 7.44752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5606608596473714,
3.2248742205487257,
7.899296325
],
[
1.5202202865491252,
1.0749580735162412,
2.633098775
],
[
3.040440573098248,
2.1499161470324832,
5.266197549999999
],
[
0,
0,
0
]
] | [
[
4.5606608596473714,
0,
2.6330987750000006
],
[
1.520220286549123,
4.299832294064968,
2.6330987750000006
],
[
0,
0,
5.266197549999999
]
] | [
68,
68,
48,
49
] | [
1,
1,
1
] | -0.38912 | 0 | 0 | 225 | 225 | [
"Er",
"Cd",
"In"
] |
mp-1224386 | mp-1224386 | Hf4GeSb7 | # generated using pymatgen
data_Hf4GeSb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97645000
_cell_length_b 7.37766300
_cell_length_c 9.56251720
_cell_angle_alpha 89.51457024
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf4GeSb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37766300
_cell_length_b 3.97645000
_cell_length_c 9.56251720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.48542976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.424411483750645e-16,
5.592488358496268,
6.353403731616549
],
[
-1.1944605575667932e-16,
1.9507021263574496,
7.971202979920653
],
[
1.988225,
1.7818039716284337,
3.2935863207990304
],
[
1.9882249999999995,
5.45681800532659,
1.6207972472997243
],
[
... | [
[
3.97645,
0,
2.434873382234746e-16
],
[
-4.517353554878651e-16,
7.377398214773121,
0.06250537761955613
],
[
0,
0,
9.5625172
]
] | [
72,
72,
72,
72,
32,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.532118 | 0 | 0 | 6 | 6 | [
"Ge",
"Hf",
"Sb"
] |
mp-865802 | mp-865802 | LuRh3 | # generated using pymatgen
data_LuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01146900
_cell_length_b 4.01146900
_cell_length_c 4.01146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01146900
_cell_length_b 4.01146900
_cell_length_c 4.01146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.0057345,
2.0057345,
2.0057345000000004
],
[
2.0057345,
0,
1.2281581676822085e-16
],
[
-1.2281581676822085e-16,
2.0057345,
1.2281581676822085e-16
],
[
0,
0,
2.0057345
]
] | [
[
4.011469,
0,
2.456316335364417e-16
],
[
-2.456316335364417e-16,
4.011469,
2.456316335364417e-16
],
[
0,
0,
4.011469
]
] | [
71,
45,
45,
45
] | [
1,
1,
1
] | -0.587972 | 0 | 0 | 221 | 221 | [
"Lu",
"Rh"
] |
mp-1225541 | mp-1225541 | Er2TeS2 | # generated using pymatgen
data_Er2TeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49243114
_cell_length_b 7.49243114
_cell_length_c 7.49243114
_cell_angle_alpha 147.86559447
_cell_angle_beta 138.35836698
_cell_angle_gamma 53.55020880
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2TeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14728000
_cell_length_b 5.32631800
_cell_length_c 13.37821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.568075475681416,
0.8277818943370434,
1.4240281513897224
],
[
0.8719258821313896,
4.120758226521903,
3.027361038305677
],
[
0,
0,
0
],
[
1.0212779231115392,
1.4691374367009664,
3.5459172109409596
],
[
2.418723434701266,
3.479402684157979,
... | [
[
3.985277857098411,
0,
-1.1478204514421282
],
[
-0.5452764992856055,
4.9485401208589455,
-1.8932214988624714
],
[
0,
0,
7.49243114
]
] | [
68,
68,
52,
16,
16
] | [
1,
1,
1
] | -2.134035 | 1.8152 | 0 | 71 | 71 | [
"Er",
"S",
"Te"
] |
mp-1222960 | mp-1222960 | LaCuNi4 | # generated using pymatgen
data_LaCuNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01988754
_cell_length_b 5.01988754
_cell_length_c 3.99690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999393
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCuNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01988754
_cell_length_b 5.01988754
_cell_length_c 3.99690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9969040000000007,
2.8982335997920807,
-3.0704316328381714e-7
],
[
5.54804322117117e-16,
1.4491167998960408,
2.5099436164784183
],
[
0,
0,
0
],
[
1.998452000000001,
2.9073470953466263,
2.5099459719351094
],
[
1.9984520000000001,
0.7200038258... | [
[
3.996904,
0,
2.447397845049626e-16
],
[
1.6644129663513501e-15,
4.34735039968812,
-2.509944230564745
],
[
0,
0,
5.01988754
]
] | [
57,
29,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.272429 | 0 | 0 | 187 | 187 | [
"Cu",
"La",
"Ni"
] |
mp-10675 | mp-10675 | Ti3AlN | # generated using pymatgen
data_Ti3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12989800
_cell_length_b 4.12989800
_cell_length_c 4.12989800
_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_Ti3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12989800
_cell_length_b 4.12989800
_cell_length_c 4.12989800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.064949,
0,
2.064949
],
[
2.064949,
2.064949,
2.5288331832525276e-16
],
[
-1.2644165916262638e-16,
2.064949,
2.064949
],
[
0,
0,
0
],
[
2.064949,
2.064949,
2.0649490000000004
]
] | [
[
4.129898,
0,
2.5288331832525276e-16
],
[
-2.5288331832525276e-16,
4.129898,
2.5288331832525276e-16
],
[
0,
0,
4.129898
]
] | [
22,
22,
22,
13,
7
] | [
1,
1,
1
] | -1.017868 | 0 | 0.016367 | 221 | 221 | [
"Ti",
"Al",
"N"
] |
mp-21476 | mp-21476 | Fe2N | # generated using pymatgen
data_Fe2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34744500
_cell_length_b 4.74632500
_cell_length_c 5.46840000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_Fe2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34744500
_cell_length_b 4.74632500
_cell_length_c 5.46840000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
1.0904174600099998,
0.40180963552499993,
4.7762864856
],
[
3.264139960009999,
4.344515364475,
3.4263135144000003
],
[
1.0833050399899997,
2.7749721355249997,
3.4263135144
],
[
3.2570275399899997,
1.971352864475,
4.776286485600001
],
[
1.090417460... | [
[
4.347445,
0,
2.6620423018595822e-16
],
[
-2.9062858594815303e-16,
4.746325,
2.9062858594815303e-16
],
[
0,
0,
5.4684
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.15353 | 0 | 0.056838 | 60 | 60 | [
"Fe",
"N"
] |
mp-1078250 | mp-1078250 | Cs2AgBiBr6 | # generated using pymatgen
data_Cs2AgBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12345201
_cell_length_b 8.12345201
_cell_length_c 8.12345201
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2AgBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48829601
_cell_length_b 11.48829601
_cell_length_c 11.48829601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.345038602361253,
1.6581926978738653,
4.061726004999999
],
[
7.03511580708376,
4.974578093621596,
12.185178014999998
],
[
4.690077204722506,
3.3163853957477296,
8.123452009999998
],
[
0,
0,
0
],
[
3.521338105768885,
4.96923208036365,
6.0... | [
[
7.03511580708376,
0,
4.061726004999999
],
[
2.3450386023612526,
6.632770791495461,
4.061726005
],
[
0,
0,
8.12345201
]
] | [
55,
55,
47,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.459592 | 1.6215 | 0.000949 | 225 | 225 | [
"Ag",
"Bi",
"Br",
"Cs"
] |
mp-19063 | mp-19063 | ErCrO3 | # generated using pymatgen
data_ErCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26750400
_cell_length_b 5.59176000
_cell_length_c 7.62117400
_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_ErCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26750400
_cell_length_b 5.59176000
_cell_length_c 7.62117400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10979058587199968,
5.1998335416,
5.7158805
],
[
2.7435425858719995,
3.1878064584,
1.9052935000000004
],
[
2.523961414128,
2.4039535416,
5.7158805
],
[
5.157713414128,
0.3919264584,
1.9052935000000004
],
[
2.633752,
0,
3.810587
],
[
... | [
[
5.267504,
0,
3.2254159565479396e-16
],
[
-3.423965492800102e-16,
5.59176,
3.423965492800102e-16
],
[
0,
0,
7.621174
]
] | [
68,
68,
68,
68,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.236585 | 0.2464 | 0 | 62 | 62 | [
"Cr",
"Er",
"O"
] |
mp-1221237 | mp-1221237 | Na3NdTi2Nb2O12 | # generated using pymatgen
data_Na3NdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51282600
_cell_length_b 5.60183153
_cell_length_c 7.84597433
_cell_angle_alpha 89.89688292
_cell_angle_beta 89.95286190
_cell_angle_gamma 89.83394747
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na3NdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51282600
_cell_length_b 5.60183153
_cell_length_c 7.84597433
_cell_angle_alpha 89.89688292
_cell_angle_beta 89.95286190
_cell_angle_gamma 89.83394747
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.73710983695752,
2.8864333461830807,
5.882772160050212
],
[
0.01875818859199585,
0.06974239700036167,
5.8830601833736935
],
[
2.79761042391781,
2.6476230548961395,
1.9715432642911703
],
[
5.49888337812488,
5.334912448198669,
1.976524328981883
],
[
... | [
[
5.512824134294263,
0,
0.004535484396299835
],
[
0.01622671132219758,
5.601798955852343,
0.01008179316346121
],
[
0,
0,
7.84597433
]
] | [
11,
11,
11,
60,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.12314 | 2.4741 | 0.010264 | 1 | 1 | [
"Na",
"Nb",
"Nd",
"O",
"Ti"
] |
mp-27474 | mp-27474 | PaBr4 | # generated using pymatgen
data_PaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52414257
_cell_length_b 7.52414257
_cell_length_c 7.52414257
_cell_angle_alpha 107.25530372
_cell_angle_beta 107.25530372
_cell_angle_gamma 114.00021337
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92409000
_cell_length_b 8.92409000
_cell_length_c 8.19586000
_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
],
[
4.414663029694648,
1.5091014563231964,
1.530185044064781
],
[
0.815975064413923,
5.604338005535804,
1.7327540095989038
],
[
1.4946305363199626,
5.234716804041476,
-2.0293172754397313
],
[
2.9662080383683374,
2.955756294383739,
... | [
[
7.185499650685469,
0,
-2.2318862410929583
],
[
-3.8978468332778196,
6.0364058252927855,
-2.2318862404620017
],
[
0,
0,
7.52414257
]
] | [
91,
91,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.863691 | 0.185 | 0 | 141 | 141 | [
"Br",
"Pa"
] |
mp-557539 | mp-557539 | MoF3 | # generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80171381
_cell_length_b 5.80171381
_cell_length_c 5.80171370
_cell_angle_alpha 55.34509272
_cell_angle_beta 55.34509272
_cell_angle_gamma 55.34509548
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38883785
_cell_length_b 5.38883785
_cell_length_c 14.69082114
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.2512308956552936,
2.223917616296591,
5.403528645594157
],
[
4.6484660925639885,
1.1119588081482956,
4.28694913011103
],
[
2.2598457780506975,
2.7425485479226537,
3.619251311077283
],
[
2.031465527131747,
0.5186309316260628,
... | [
[
4.7724423145931265,
0,
2.502671795594158
],
[
1.7300194767174601,
4.447835232593182,
2.502671795594158
],
[
0,
0,
5.8017137
]
] | [
42,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.766409 | 3.6417 | 0 | 167 | 167 | [
"F",
"Mo"
] |
mp-1105217 | mp-1105217 | BaLa2PdO5 | # generated using pymatgen
data_BaLa2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99747600
_cell_length_b 6.92370300
_cell_length_c 6.92370300
_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_BaLa2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92370300
_cell_length_b 6.92370300
_cell_length_c 5.99747600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.1197726792992317e-16,
3.4618515,
3.4618515
],
[
0,
0,
0
],
[
2.998738,
1.2218258684099998,
4.683677368410001
],
[
2.9987379999999995,
5.70187713159,
2.2400256315900005
],
[
2.998738,
2.24002563159,
1.2218258684100003
],
[
2.998... | [
[
5.997476,
0,
3.6723948931815357e-16
],
[
-4.2395453585984634e-16,
6.923703,
4.2395453585984634e-16
],
[
0,
0,
6.923703
]
] | [
56,
56,
57,
57,
57,
57,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.027765 | 2.3446 | 0 | 127 | 127 | [
"Ba",
"La",
"O",
"Pd"
] |
mp-626724 | mp-626724 | LaHO2 | # generated using pymatgen
data_LaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94023200
_cell_length_b 4.49418100
_cell_length_c 6.44094125
_cell_angle_alpha 72.32182140
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49418100
_cell_length_b 3.94023200
_cell_length_c 6.44094125
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.67817860
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.955174,
2.8629995558321135,
1.0672859069843719
],
[
0.9850579999999999,
1.4189536550082944,
4.008906442692009
],
[
0.9850579999999998,
4.184984098427717,
-0.8215432115843909
],
[
2.955174,
0.09696911241269211,
5.897735561260771
],
[
0.985057999... | [
[
3.940232,
0,
2.412696253348987e-16
],
[
-2.6219401468772186e-16,
4.281953210840408,
-1.3647489003236195
],
[
0,
0,
6.44094125
]
] | [
57,
57,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.946404 | 3.8407 | 0 | 11 | 11 | [
"H",
"La",
"O"
] |
mp-1219182 | mp-1219182 | SiGe | # generated using pymatgen
data_SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95488924
_cell_length_b 3.95488924
_cell_length_c 3.95488924
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59305800
_cell_length_b 5.59305800
_cell_length_c 5.59305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
0,
0,
0
],
[
3.4250345509937317,
2.4218651568058895,
5.932333860000001
]
] | [
[
3.4250345509937317,
0,
1.9774446200000007
],
[
1.1416781836645773,
3.229153542407853,
1.9774446200000004
],
[
0,
0,
3.95488924
]
] | [
14,
32
] | [
1,
1,
1
] | 0.060242 | 0.8585 | 0.060242 | 216 | 216 | [
"Ge",
"Si"
] |
mp-1184930 | mp-1184930 | HoLu3 | # generated using pymatgen
data_HoLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06934667
_cell_length_b 7.06934667
_cell_length_c 5.52314800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000629
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06934667
_cell_length_b 7.06934667
_cell_length_c 5.52314800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3807870000000015,
4.081488944225449,
4.480708098575854e-7
],
[
4.142361000000001,
2.0407444721127246,
3.5346735590354053
],
[
4.142361000000002,
5.104363133004621,
-1.7716696166455292
],
[
4.142361000000001,
2.0357405666671045,
2.2348607013866936e-7
... | [
[
5.523148,
0,
3.3819527597085527e-16
],
[
2.3439391225316934e-15,
6.122233416338173,
-3.5346726628937843
],
[
0,
0,
7.06934667
]
] | [
67,
67,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.002507 | 0 | 0.002507 | 194 | 194 | [
"Ho",
"Lu"
] |
mp-1247061 | mp-1247061 | Mg2Mn3CrS8 | # generated using pymatgen
data_Mg2Mn3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28006363
_cell_length_b 7.27847870
_cell_length_c 7.27933106
_cell_angle_alpha 59.98355274
_cell_angle_beta 59.99209715
_cell_angle_gamma 59.98519247
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2Mn3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27969734
_cell_length_b 7.27969734
_cell_length_c 17.82470207
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.056338310995534,
0.7470166128799458,
5.468070454270505
],
[
7.347358408492321,
5.196142456584209,
9.084153272910953
],
[
4.20321717432911,
2.971234819096285,
7.2765936745285185
],
[
1.050606460582482,
2.9717518925499724,
9.096578104658532
],
[
... | [
[
6.303040562629593,
0,
3.637003676479072
],
[
2.1009397910293055,
5.943373030893264,
3.636817613769002
],
[
0,
0,
7.2784787
]
] | [
12,
12,
25,
25,
25,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.07334 | 0 | 0.049687 | 166 | 166 | [
"Cr",
"Mg",
"Mn",
"S"
] |
mp-11248 | mp-11248 | LiAu3 | # generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07355200
_cell_length_b 4.07355200
_cell_length_c 4.07355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07355200
_cell_length_b 4.07355200
_cell_length_c 4.07355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.036776,
2.036776,
2.4943312089801497e-16
],
[
2.036776,
0,
2.036776
],
[
-1.2471656044900749e-16,
2.036776,
2.036776
]
] | [
[
4.073552,
0,
2.4943312089801497e-16
],
[
-2.4943312089801497e-16,
4.073552,
2.4943312089801497e-16
],
[
0,
0,
4.073552
]
] | [
3,
79,
79,
79
] | [
1,
1,
1
] | -0.366167 | 0 | 0 | 221 | 221 | [
"Li",
"Au"
] |
mp-1105665 | mp-1105665 | Dy5Si3C | # generated using pymatgen
data_Dy5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46429000
_cell_length_b 8.46428986
_cell_length_c 6.38243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46428993
_cell_length_b 8.46428993
_cell_length_c 6.38243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.354839773799833e-16,
2.4434300412114207,
4.232144977215037
],
[
1.8709679547599663e-15,
4.886860082422841,
9.443007264160679e-8
],
[
3.191215000000002,
4.886860082422841,
9.4430073085696e-8
],
[
3.191215000000001,
2.4434300412114207,
4.232144977215037
... | [
[
6.38243,
0,
3.9081112351410207e-16
],
[
2.806451932139949e-15,
7.330290123634261,
-4.23214478835489
],
[
0,
0,
8.46428986
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
14,
14,
14,
14,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.581305 | 0 | 0.0442 | 193 | 193 | [
"C",
"Dy",
"Si"
] |
mp-764744 | mp-764744 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22989997
_cell_length_b 5.43843990
_cell_length_c 5.26447350
_cell_angle_alpha 118.78967193
_cell_angle_beta 119.24441836
_cell_angle_gamma 90.87144092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22989997
_cell_length_b 5.26447350
_cell_length_c 5.41293970
_cell_angle_alpha 90.95638044
_cell_angle_beta 118.40933661
_cell_angle_gamma 119.24441836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1983139300463233,
1.4392237525949927,
-1.7185309124874866
],
[
0.639464874417561,
3.6725544259908065,
1.0777963062562068
],
[
2.9389651601709255,
0.7614778653814841,
2.342709710597852
],
[
1.2648035593075428,
2.191681921698108,
-0.09562846214252964
]... | [
[
4.600068639614949,
0,
-2.4882166720438694
],
[
-2.9715529976252535,
4.3447477256109845,
-0.08787044613975367
],
[
0,
0,
5.412939696395094
]
] | [
23,
23,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.045049 | 1.8688 | 0.001523 | 1 | 1 | [
"V",
"O",
"F"
] |
mp-867514 | mp-867514 | BaTbMn2O5 | # generated using pymatgen
data_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98540500
_cell_length_b 3.98540500
_cell_length_c 7.82875400
_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_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98540500
_cell_length_b 3.98540500
_cell_length_c 7.82875400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9927024999999998,
1.9927025,
2.440356738277929e-16
],
[
1.9927024999999998,
1.9927025,
3.9143770000000004
],
[
0,
0,
2.081250764638
],
[
0,
0,
5.747503235361999
],
[
-1.2201783691389644e-16,
1.9927025,
5.327819390929999
],
[
1.9... | [
[
3.985405,
0,
2.440356738277929e-16
],
[
-2.440356738277929e-16,
3.985405,
2.440356738277929e-16
],
[
0,
0,
7.828754
]
] | [
56,
65,
25,
25,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.791647 | 0 | 0.002588 | 123 | 123 | [
"Ba",
"Mn",
"O",
"Tb"
] |
mp-1020712 | mp-1020712 | ZnSiN2 | # generated using pymatgen
data_ZnSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06873500
_cell_length_b 5.29118800
_cell_length_c 6.31269600
_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_ZnSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06873500
_cell_length_b 5.29118800
_cell_length_c 6.31269600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.04066434557,
4.851881825112,
2.3731759961520007
],
[
2.50629684557,
0.439306174888,
3.9395200038480005
],
[
2.50629684557,
3.0849001748880003,
5.529523996152
],
[
5.04066434557,
2.206287825112,
0.7831720038480005
],
[
2.503321498125,
3.0264... | [
[
5.068735,
0,
3.10370504673808e-16
],
[
-3.239918223943443e-16,
5.291188,
3.239918223943443e-16
],
[
0,
0,
6.312696
]
] | [
30,
30,
30,
30,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.962576 | 3.2383 | 0 | 33 | 33 | [
"N",
"Si",
"Zn"
] |
mp-1219785 | mp-1219785 | PrSmCo17 | # generated using pymatgen
data_PrSmCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30374744
_cell_length_b 6.30374744
_cell_length_c 6.30374717
_cell_angle_alpha 83.24391448
_cell_angle_beta 83.24391448
_cell_angle_gamma 83.24393016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSmCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37405927
_cell_length_b 8.37405927
_cell_length_c 12.13509300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.389800496435671,
2.1501960167899803,
2.6896208809422015
],
[
4.538276821282353,
4.083263334644756,
5.107641462215081
],
[
2.252643306121444,
4.455754312869101,
7.040986311639848
],
[
6.4429228717790545,
1.7711187785388727,
5.464020469202217
],
[
... | [
[
6.259974012457664,
0,
0.7415909591285827
],
[
0.6589219303442617,
6.2251985130079746,
0.7415909591285827
],
[
0,
0,
6.30374717
]
] | [
59,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.05147 | 0 | 0.001915 | 160 | 160 | [
"Co",
"Pr",
"Sm"
] |
mp-1103973 | mp-1103973 | Cr2CuO4 | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92625371
_cell_length_b 5.92629044
_cell_length_c 5.92628632
_cell_angle_alpha 92.77243569
_cell_angle_beta 118.41258957
_cell_angle_gamma 118.41256827
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06789200
_cell_length_b 6.06789200
_cell_length_c 8.17583300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.563503011898996,
1.8271585189555875,
1.624896681111543
],
[
1.6378266465302451,
4.263498188116206,
-2.7481234917620467
],
[
-0.04270316060293797,
1.8272218621400627,
3.034774211934651
],
[
2.563546706080549,
1.827221862140063,
-1.3382566650189753
],
... | [
[
5.212405910060593,
0,
-2.8198272302450267
],
[
-1.8513150213587677,
4.872552651952287,
-2.819813181920549
],
[
0,
0,
5.926290440000001
]
] | [
24,
24,
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.93637 | 0 | 0.02342 | 141 | 141 | [
"Cr",
"Cu",
"O"
] |
mp-571586 | mp-571586 | Nd(SiOs)2 | # generated using pymatgen
data_Nd(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77525761
_cell_length_b 5.77525761
_cell_length_c 5.77525761
_cell_angle_alpha 137.18926812
_cell_angle_beta 137.18926812
_cell_angle_gamma 62.14696917
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21552200
_cell_length_b 4.21552200
_cell_length_c 9.89308599
_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
],
[
1.2213301446736824,
1.4259445875884396,
3.115608276028747
],
[
2.1003089162546624,
2.4521822739397527,
-0.4173780307250884
],
[
0.528858194665011,
2.908595146146145,
1.3491151226763691
],
[
2.7927808662633344,
0.9695317153820482,... | [
[
3.9247422020624954,
0,
-1.5385136823972476
],
[
-0.6031031411341508,
3.878126861528193,
-1.5385136822990915
],
[
0,
0,
5.77525761
]
] | [
60,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.696276 | 0 | 0 | 139 | 139 | [
"Nd",
"Si",
"Os"
] |
mp-865714 | mp-865714 | Li2HgAu | # generated using pymatgen
data_Li2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56646731
_cell_length_b 4.56646731
_cell_length_c 4.56646731
_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_Li2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45796000
_cell_length_b 6.45796000
_cell_length_c 6.45796000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9546766960111888,
2.796378709149923,
6.849700965
],
[
1.3182255653370627,
0.9321262363833073,
2.283233655
],
[
0,
0,
0
],
[
2.636451130674126,
1.8642524727666159,
4.56646731
]
] | [
[
3.954676696011189,
0,
2.2832336550000005
],
[
1.3182255653370623,
3.728504945533231,
2.2832336550000005
],
[
0,
0,
4.566467309999999
]
] | [
3,
3,
80,
79
] | [
1,
1,
1
] | -0.459264 | 0 | 0 | 225 | 225 | [
"Li",
"Hg",
"Au"
] |
mp-1217132 | mp-1217132 | Ti2VTe4 | # generated using pymatgen
data_Ti2VTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39650799
_cell_length_b 7.39650799
_cell_length_c 6.98979859
_cell_angle_alpha 62.50263625
_cell_angle_beta 62.50263625
_cell_angle_gamma 30.42121860
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2VTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27478600
_cell_length_b 3.88121200
_cell_length_c 6.98979859
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.58549553
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.862983602387429,
6.119007833313505,
3.1333157479086147
],
[
2.1914493030702458,
4.335506611891046,
0.663466531911249
],
[
0.6808308016115963,
1.8095621970853097,
2.504041004751446
],
[
2.8554426600733636,
3.347865604858403,
3.1055807677576173
],
[
... | [
[
3.745245104378245,
0,
-1.018305300035951
],
[
-0.877464656973741,
6.1377709992582385,
-3.2272445313599123
],
[
0,
0,
7.396507989999999
]
] | [
22,
22,
23,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.821871 | 0 | 0.0314 | 8 | 8 | [
"Te",
"Ti",
"V"
] |
mp-865317 | mp-865317 | Tm2CuPt | # generated using pymatgen
data_Tm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84656928
_cell_length_b 4.84656928
_cell_length_c 4.84656928
_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_Tm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85408401
_cell_length_b 6.85408401
_cell_length_c 6.85408401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.197252117681256,
2.967905434762013,
7.26985392
],
[
1.3990840392270854,
0.9893018115873381,
2.4232846400000003
],
[
2.7981680784541707,
1.9786036231746753,
4.84656928
],
[
0,
0,
0
]
] | [
[
4.197252117681256,
0,
2.4232846400000003
],
[
1.3990840392270854,
3.9572072463493506,
2.4232846400000003
],
[
0,
0,
4.84656928
]
] | [
69,
69,
29,
78
] | [
1,
1,
1
] | -0.816853 | 0 | 0 | 225 | 225 | [
"Cu",
"Pt",
"Tm"
] |
mp-1213785 | mp-1213785 | CeSiRh | # generated using pymatgen
data_CeSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31963400
_cell_length_b 6.31963400
_cell_length_c 6.31963400
_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_CeSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31963400
_cell_length_b 6.31963400
_cell_length_c 6.31963400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.31788376035,
2.31788376035,
2.3178837603500004
],
[
0.8419332396499998,
4.00175023965,
5.477700760349999
],
[
4.00175023965,
5.477700760349999,
0.8419332396500007
],
[
5.477700760349999,
0.84193323965,
4.001750239650001
],
[
4.235854761546,
... | [
[
6.319634,
0,
3.869659774941392e-16
],
[
-3.869659774941392e-16,
6.319634,
3.869659774941392e-16
],
[
0,
0,
6.319634
]
] | [
58,
58,
58,
58,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.876796 | 0 | 0.069456 | 198 | 198 | [
"Ce",
"Rh",
"Si"
] |
mp-972051 | mp-972051 | YbGa2Pd | # generated using pymatgen
data_YbGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40968325
_cell_length_b 5.40968325
_cell_length_c 6.88381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.60036622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43507600
_cell_length_b 9.86857600
_cell_length_c 6.88381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0271134036225341e-16,
4.10901846462222,
5.16285825
],
[
2.2175380006184584,
0.8252695368166544,
1.7209527500000008
],
[
-4.708817797157225e-17,
1.3081883035174777,
6.496651701738
],
[
2.217538000618459,
3.626099697921397,
3.054746201738001
],
[
... | [
[
4.435076001236917,
0,
1.2563547799516406e-15
],
[
-2.2175380006184584,
4.934288001438874,
3.3124756382567745e-16
],
[
0,
0,
6.883811
]
] | [
70,
70,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.749666 | 0 | 0 | 63 | 63 | [
"Ga",
"Pd",
"Yb"
] |
mp-3204 | mp-3204 | YbSnPd | # generated using pymatgen
data_YbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54933300
_cell_length_b 7.23642900
_cell_length_c 8.19801700
_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_YbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54933300
_cell_length_b 7.23642900
_cell_length_c 8.19801700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1373332499999997,
3.824322470778,
1.4923342226120004
],
[
3.4119997499999997,
3.412106529222,
6.705682777388001
],
[
1.13733325,
0.206107970778,
2.6066742773880005
],
[
3.411999749999999,
7.030321029222,
5.5913427226120005
],
[
1.13733325,
... | [
[
4.549333,
0,
2.785663048352713e-16
],
[
-4.431034806053541e-16,
7.236429,
4.431034806053541e-16
],
[
0,
0,
8.198017
]
] | [
70,
70,
70,
70,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.872737 | 0 | 0 | 62 | 62 | [
"Yb",
"Sn",
"Pd"
] |
mp-16490 | mp-16490 | Lu2Al3Co | # generated using pymatgen
data_Lu2Al3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43982866
_cell_length_b 5.43982866
_cell_length_c 8.48856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000800
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu2Al3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43982866
_cell_length_b 5.43982866
_cell_length_c 8.48856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.7372698315670517e-17,
3.1406866677869947,
0.4710984358680021
],
[
2.7199140011080676,
1.5703433338934973,
8.017467564132001
],
[
2.7199140011080676,
1.5703433338934973,
4.715381435868002
],
[
-4.7372698315670517e-17,
3.1406866677869947,
3.773184564132... | [
[
5.439828002216135,
0,
1.5409778571535106e-15
],
[
-2.719914001108068,
4.711030001680492,
3.3309343781895178e-16
],
[
0,
0,
8.488566
]
] | [
71,
71,
71,
71,
13,
13,
13,
13,
13,
13,
27,
27
] | [
1,
1,
1
] | -0.505482 | 0 | 0 | 194 | 194 | [
"Al",
"Co",
"Lu"
] |
mp-1221565 | mp-1221565 | MnTlCuSe2 | # generated using pymatgen
data_MnTlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70326117
_cell_length_b 7.70326117
_cell_length_c 7.70326117
_cell_angle_alpha 149.71437482
_cell_angle_beta 149.71437482
_cell_angle_gamma 43.36083157
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnTlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02458200
_cell_length_b 4.02458200
_cell_length_c 14.31664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8425014247446683,
0.9686017340143198,
2.800305702643488
],
[
0,
0,
0
],
[
0.7578257036367476,
2.9058052020429597,
2.8003057028819702
],
[
2.3096206538380635,
2.485443672701553,
0.8312129988173099
],
[
1.2907064745433527,
1.3889632633557263,... | [
[
3.884839285298629,
0,
-1.0513248824757535
],
[
-0.28451215691721293,
3.8744069360572797,
-1.051324881998789
],
[
0,
0,
7.70326117
]
] | [
25,
81,
29,
34,
34
] | [
1,
1,
1
] | -0.539629 | 0.0586 | 0 | 119 | 119 | [
"Cu",
"Mn",
"Se",
"Tl"
] |
mp-571065 | mp-571065 | TiBr3 | # generated using pymatgen
data_TiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63880177
_cell_length_b 7.63880177
_cell_length_c 7.63880153
_cell_angle_alpha 50.21279000
_cell_angle_beta 50.21279000
_cell_angle_gamma 50.21278396
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48229431
_cell_length_b 6.48229431
_cell_length_c 19.97751733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.720791156693472,
1.8019365276240875,
9.471023755722427
],
[
5.439607496912771,
3.602565165838357,
3.6686590080970527
],
[
5.2305021323657375,
2.305117253292215,
9.077124760880405
],
[
6.06011944610067,
1.4881727773084314,
5.029285621411126
],
[
... | [
[
5.869856903258075,
0,
2.75044061690974
],
[
2.290541750348168,
5.404501693462445,
2.7504406169097404
],
[
0,
0,
7.63880153
]
] | [
22,
22,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.622008 | 0 | 0.002821 | 148 | 148 | [
"Br",
"Ti"
] |
mp-1182086 | mp-1182086 | CO2 | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76681700
_cell_length_b 5.58326400
_cell_length_c 10.99466700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO... | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76681700
_cell_length_b 5.58326400
_cell_length_c 10.99466700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO... | [
[
0.893797871394,
0.571039492128,
7.29782016792
],
[
2.8730191286060003,
3.3626714921279994,
3.6968468320800003
],
[
2.777206371394,
3.3626714921279994,
9.19418033208
],
[
0.989610628606,
0.571039492128,
1.80048666792
],
[
1.234427365887,
0.271... | [
[
3.766817,
0,
2.306510191011918e-16
],
[
-3.4187631931973237e-16,
5.583264,
3.4187631931973237e-16
],
[
0,
0,
10.994667
]
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.752162 | 6.4503 | 0.017962 | 33 | 33 | [
"C",
"O"
] |
mp-1219037 | mp-1219037 | SmGaCo | # generated using pymatgen
data_SmGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44891571
_cell_length_b 5.44891571
_cell_length_c 7.03086300
_cell_angle_alpha 54.16072494
_cell_angle_beta 54.16072494
_cell_angle_gamma 44.84972001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07374399
_cell_length_b 4.15721200
_cell_length_c 7.03086300
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.30228370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2515629145358407,
1.5710188212525966,
5.779500229219718
],
[
3.387092416479931,
3.4371382922619227,
2.7903002248635516
],
[
4.520399022288468,
3.876258516131988,
5.660240925440677
],
[
1.1182563087273034,
1.1318985973825302,
2.909559528642592
],
[
... | [
[
3.886251712153477,
0,
1.4762991652281556
],
[
1.7524036188622947,
5.008157113514518,
1.2402121986325787
],
[
0,
0,
5.8532890902225345
]
] | [
62,
62,
31,
31,
27,
27
] | [
1,
1,
1
] | -0.404123 | 0 | 0.017324 | 12 | 12 | [
"Co",
"Ga",
"Sm"
] |
mp-542443 | mp-542443 | TlCr3S5 | # generated using pymatgen
data_TlCr3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91342558
_cell_length_b 9.91342558
_cell_length_c 12.09023532
_cell_angle_alpha 58.38346489
_cell_angle_beta 58.38346489
_cell_angle_gamma 20.39836283
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCr3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.51354999
_cell_length_b 3.51075400
_cell_length_c 12.09023532
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.18458023
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7186154574306804,
6.047780217510936,
11.266434706447471
],
[
2.994193877354979,
3.233536490557314,
3.4499531815155677
],
[
1.7324597821952619,
0,
11.181599539077721
],
[
2.35640466739283,
4.640658354034125,
7.358193943981517
],
[
0.643689990826... | [
[
3.464919564390524,
0,
0.5654432379853371
],
[
1.2478897703951357,
9.28131670806825,
3.2520667298926473
],
[
0,
0,
10.898877920085052
]
] | [
81,
81,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.949603 | 0 | 0 | 12 | 12 | [
"Cr",
"S",
"Tl"
] |
mp-1222396 | mp-1222396 | Lu4CrS7 | # generated using pymatgen
data_Lu4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71921000
_cell_length_b 6.40350313
_cell_length_c 11.20539801
_cell_angle_alpha 104.46272057
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.11784548
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25507655
_cell_length_b 3.71921000
_cell_length_c 11.20539801
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.12928667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.0000024715032637219758,
3.616448138606208,
1.2960457818740296
],
[
1.8596046118016456,
2.2943343664712272,
8.389147734344967
],
[
-1.393163928946526e-9,
0.008233894094803849,
0.05711759695011176
],
[
1.8596042265837815,
4.571053404914921,
5.1114595156... | [
[
3.71921,
0,
2.277359310928414e-16
],
[
-1.8596060008362358,
5.915153803738398,
-1.5992750796323603
],
[
0,
0,
11.20539801
]
] | [
71,
71,
71,
71,
24,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.031733 | 0 | 0.06367 | 8 | 8 | [
"Cr",
"Lu",
"S"
] |
mp-448 | mp-448 | CoN | # generated using pymatgen
data_CoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00978304
_cell_length_b 3.00978304
_cell_length_c 3.00978304
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoN... | # generated using pymatgen
data_CoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25647599
_cell_length_b 4.25647599
_cell_length_c 4.25647599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoN... | [
[
0,
0,
0
],
[
2.606548572519555,
1.843108171120693,
4.514674559999999
]
] | [
[
2.6065485725195554,
0,
1.5048915199999995
],
[
0.8688495241731845,
2.4574775614942572,
1.5048915199999993
],
[
0,
0,
3.0097830399999994
]
] | [
27,
7
] | [
1,
1,
1
] | -0.073775 | 0 | 0 | 216 | 216 | [
"Co",
"N"
] |
mp-1225475 | mp-1225475 | ErSc(BO3)2 | # generated using pymatgen
data_ErSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04066723
_cell_length_b 6.04066723
_cell_length_c 6.04066673
_cell_angle_alpha 47.79282523
_cell_angle_beta 47.79282523
_cell_angle_gamma 47.79283113
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ErSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89395962
_cell_length_b 4.89395962
_cell_length_c 16.01731590
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.1362441998483046,
2.048640360603005,
5.002799206395591
],
[
1.5419156433902201,
1.007201741448304,
2.560547835420913
],
[
4.7305727563063895,
3.0900789797577066,
7.445050577370268
],
[
5.213342563578025,
2.140788204022929,
... | [
[
4.47444590215663,
0,
1.9824658413955913
],
[
1.7980424975399798,
4.097280721206011,
1.9824658413955913
],
[
0,
0,
6.04066673
]
] | [
68,
21,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.492578 | 4.4829 | 0.009516 | 148 | 148 | [
"B",
"Er",
"O",
"Sc"
] |
mp-1080459 | mp-1080459 | GeTe | # generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19597200
_cell_length_b 4.64073700
_cell_length_c 11.81023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19597200
_cell_length_b 4.64073700
_cell_length_c 11.81023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
1.0489929999999998,
1.818254678811,
7.344040479857999
],
[
1.048993,
0.5021138211889999,
1.438923479858
],
[
3.146979,
2.8224823211889998,
4.466193520142
],
[
3.1469789999999995,
4.138623178811,
10.371310520142
],
[
1.0489929999999998,
2.2932... | [
[
4.195972,
0,
2.569291839555959e-16
],
[
-2.841631856367345e-16,
4.640737,
2.841631856367345e-16
],
[
0,
0,
11.810234
]
] | [
32,
32,
32,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.254999 | 0.2008 | 0.048222 | 62 | 62 | [
"Ge",
"Te"
] |
mp-1212133 | mp-1212133 | HoSiNi | # generated using pymatgen
data_HoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16295600
_cell_length_b 6.86246200
_cell_length_c 7.12189700
_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_HoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16295600
_cell_length_b 6.86246200
_cell_length_c 7.12189700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.122217,
0.073572455102,
2.14896120078
],
[
1.0407389999999996,
6.788889544898,
4.97293579922
],
[
1.0407389999999999,
3.357658544898,
5.70990970078
],
[
3.122217,
3.504803455102,
1.4119872992200002
],
[
3.1222169999999996,
4.766508268573999... | [
[
4.162956,
0,
2.549075370195635e-16
],
[
-4.2020460612851716e-16,
6.862462,
4.2020460612851716e-16
],
[
0,
0,
7.121897
]
] | [
67,
67,
67,
67,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.799017 | 0 | 0 | 62 | 62 | [
"Ho",
"Ni",
"Si"
] |
mp-1217637 | mp-1217637 | Tb4Si7 | # generated using pymatgen
data_Tb4Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10291925
_cell_length_b 3.99524700
_cell_length_c 13.62149007
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.76625101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb4Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10291925
_cell_length_b 3.99524700
_cell_length_c 13.62149007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.23374899
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9988117499999993,
4.058791399595094,
8.511219580950963
],
[
2.99643525,
1.9784029922597708,
1.738095904011575
],
[
0.9988117499999994,
1.9849717113142005,
11.977873540265849
],
[
2.9964352499999998,
4.070234346155247,
5.158336484148379
],
[
2.9... | [
[
3.995247,
0,
2.4463832251765325e-16
],
[
-2.5122925560604503e-16,
4.102885105827421,
0.016738590145718674
],
[
0,
0,
13.62149007
]
] | [
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.548956 | 0 | 0.033498 | 6 | 6 | [
"Si",
"Tb"
] |
mp-1101938 | mp-1101938 | FeB2 | # generated using pymatgen
data_FeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74180400
_cell_length_b 4.80804800
_cell_length_c 4.82040300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74180400
_cell_length_b 4.80804800
_cell_length_c 4.82040300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0.46416330259199984,
3.6060360000000005,
0.09432082550100025
],
[
1.4067386974079998,
3.6060360000000005,
2.504522325501
],
[
3.277640697408,
1.202012,
4.726082174499
],
[
2.335065302592,
1.202012,
2.315880674499
],
[
1.4720182099919998,
2.07... | [
[
3.741804,
0,
2.2911941458183817e-16
],
[
-2.944080296673417e-16,
4.808048,
2.944080296673417e-16
],
[
0,
0,
4.820403
]
] | [
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.296051 | 0.5154 | 0 | 62 | 62 | [
"B",
"Fe"
] |
mp-568838 | mp-568838 | Hg4I7 | # generated using pymatgen
data_Hg4I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51254700
_cell_length_b 9.51254700
_cell_length_c 6.58388700
_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_Hg4I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51254700
_cell_length_b 9.51254700
_cell_length_c 6.58388700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.5139845673109997,
2.9593930851076726e-35,
2.5890869922719997
],
[
5.069902432688999,
6.923460007728,
7.343816461835384e-16
],
[
5.069902432689,
2.5890869922719997,
4.689778441990958e-16
],
[
1.5139845673109993,
9.512547,
6.923460007728001
],
[
... | [
[
6.583887,
0,
4.0314680702489347e-16
],
[
-5.824755117644379e-16,
9.512547,
5.824755117644379e-16
],
[
0,
0,
9.512547
]
] | [
80,
80,
80,
80,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.467563 | 0 | 0.077202 | 115 | 115 | [
"Hg",
"I"
] |
mp-1522327 | mp-1522327 | BaSrTbNbO6 | # generated using pymatgen
data_BaSrTbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02934619
_cell_length_b 6.02934619
_cell_length_c 6.02934619
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrTbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52678315
_cell_length_b 8.52678315
_cell_length_c 8.52678315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.221566968750915,
3.692205412023459,
9.044019285000001
],
[
1.7405223229169706,
1.2307351373411555,
3.0146730950000014
],
[
3.4810446458339426,
2.4614702746823065,
6.02934619
],
[
0,
0,
0
],
[
2.564661313719587,
3.757432011291077,
4.4421... | [
[
5.221566968750916,
0,
3.014673095000001
],
[
1.740522322916971,
4.922940549364611,
3.0146730950000005
],
[
0,
0,
6.029346189999999
]
] | [
56,
38,
65,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.41825 | 2.867 | 0.038422 | 216 | 216 | [
"Ba",
"Nb",
"O",
"Sr",
"Tb"
] |
mp-1113616 | mp-1113616 | Rb2SmAgCl6 | # generated using pymatgen
data_Rb2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69076488
_cell_length_b 7.69076488
_cell_length_c 7.69076488
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87638400
_cell_length_b 10.87638400
_cell_length_c 10.87638400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.220132586871062,
1.5698708073097563,
3.8453824399999994
],
[
6.660397760613179,
4.709612421929274,
11.536147319999998
],
[
0,
0,
0
],
[
4.440265173742119,
3.139741614619515,
7.690764879999998
],
[
3.3185387439603415,
4.726102344889255,
... | [
[
6.66039776061318,
0,
3.845382439999999
],
[
2.2201325868710584,
6.279483229239033,
3.8453824399999985
],
[
0,
0,
7.690764879999999
]
] | [
37,
37,
62,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.164548 | 3.7353 | 0.022782 | 225 | 225 | [
"Ag",
"Cl",
"Rb",
"Sm"
] |
mp-2584 | mp-2584 | TbFe3 | # generated using pymatgen
data_TbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64857394
_cell_length_b 8.64857394
_cell_length_c 8.64857398
_cell_angle_alpha 34.37994378
_cell_angle_beta 34.37994378
_cell_angle_gamma 34.37994534
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11201389
_cell_length_b 5.11201389
_cell_length_c 24.38816159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.0061064144378633,
0.6179737250429369,
5.39635425908441
],
[
6.0856924594377775,
3.737972429810744,
6.27383758662459
],
[
3.5458994369378205,
2.1779730774268407,
5.835095922854501
],
[
2.3594060263440566,
1.4492015059890455,
... | [
[
4.883660648263263,
0,
1.5108089328545014
],
[
2.208138225612378,
4.355946154853681,
1.510808932854501
],
[
0,
0,
8.64857398
]
] | [
65,
65,
65,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.054407 | 0 | 0 | 166 | 166 | [
"Fe",
"Tb"
] |
mp-757163 | mp-757163 | LiVF6 | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95996055
_cell_length_b 4.95996055
_cell_length_c 4.63477400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000737
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95996055
_cell_length_b 4.95996055
_cell_length_c 4.63477400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.317387,
0,
1.4189902859678438e-16
],
[
4.634774000000001,
2.863634346044559,
3.683514929401621e-7
],
[
3.5703193597420015,
4.104364062789631,
0.8014309536165132
],
[
1.0644546402580013,
4.104364062789631,
-0.8014298977214867
],
[
1.064454640258... | [
[
4.634774,
0,
2.8379805719356876e-16
],
[
1.6445431233657513e-15,
4.295451519066838,
-2.47997972247276
],
[
0,
0,
4.95996055
]
] | [
3,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.94504 | 3.1595 | 0.025445 | 149 | 149 | [
"F",
"Li",
"V"
] |
mp-1189644 | mp-1189644 | Pr(LuS2)3 | # generated using pymatgen
data_Pr(LuS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94802600
_cell_length_b 11.00358300
_cell_length_c 11.20936251
_cell_angle_alpha 70.94544758
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(LuS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00358300
_cell_length_b 3.94802600
_cell_length_c 11.20936251
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.05455242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9870064999999997,
4.672098300933666,
7.398359748778852
],
[
2.9610194999999995,
5.72857822064231,
0.21868223940975387
],
[
0.9870064999999995,
8.535908025993054,
-2.948197761044225
],
[
2.9610195,
1.8647684955829218,
10.565239749232829
],
[
0.9... | [
[
3.948026,
0,
2.4174687019252644e-16
],
[
-6.368577605557523e-16,
10.400676521575976,
-3.5923205218113954
],
[
0,
0,
11.20936251
]
] | [
59,
59,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.374563 | 1.0193 | 0 | 11 | 11 | [
"Lu",
"Pr",
"S"
] |
mp-570771 | mp-570771 | BaLi2(MgSi)2 | # generated using pymatgen
data_BaLi2(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11344331
_cell_length_b 9.11344331
_cell_length_c 9.11344386
_cell_angle_alpha 29.11075987
_cell_angle_beta 29.11075987
_cell_angle_gamma 29.11075938
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaLi2(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58070211
_cell_length_b 4.58070211
_cell_length_c 26.16381422
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
2.792575215671895,
1.684794536892547,
7.4716963222144415
],
[
3.708498487574934,
2.237382168572042,
3.944152985254391
],
[
0.8820526779091231,
0.5321530910440244,
5.716348118190437
],
[
5.619021025337706,
3.3900236144205653,
... | [
[
4.433685267646301,
0,
1.1512027237344151
],
[
2.0673884356005274,
3.922176705464589,
1.1512027237344151
],
[
0,
0,
9.11344386
]
] | [
56,
3,
3,
12,
12,
14,
14
] | [
1,
1,
1
] | -0.285067 | 0 | 0.000808 | 166 | 166 | [
"Ba",
"Li",
"Mg",
"Si"
] |
mp-1188899 | mp-1188899 | MgH4(ClO5)2 | # generated using pymatgen
data_MgH4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29842400
_cell_length_b 5.53061866
_cell_length_c 7.79768180
_cell_angle_alpha 107.16971622
_cell_angle_beta 109.86124978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MgH4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.66772201
_cell_length_b 5.29842400
_cell_length_c 5.53061866
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.29278173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.688381492547552,
2.6255644995256286,
5.181248613904095
],
[
4.571101277825605,
3.0369536986983015,
2.5418456515387726
],
[
3.091824412622305,
3.0369536986983015,
3.0762051136088693
],
[
-0.17760205714709262,
2.214175300352956,
1.8230750900290082
],
... | [
[
4.9832637644165905,
0,
-1.8001053130382674
],
[
-0.5897645437380782,
5.251128999051257,
-1.6326557446726295
],
[
0,
0,
7.797681799278677
]
] | [
12,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.053597 | 5.113 | 0.006278 | 12 | 12 | [
"Cl",
"H",
"Mg",
"O"
] |
mp-1184298 | mp-1184298 | FeRe3 | # generated using pymatgen
data_FeRe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44585854
_cell_length_b 5.44585854
_cell_length_c 4.37106700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000659
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeRe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44585854
_cell_length_b 5.44585854
_cell_length_c 4.37106700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0927667500000011,
3.144167685248473,
3.616333686313411e-7
],
[
3.2783002500000005,
1.5720838426242365,
2.722929450816685
],
[
3.2783002500000014,
3.925463485439708,
-1.3532436600380442
],
[
3.2783002500000005,
1.5815760848660017,
1.819084565491817e-7
... | [
[
4.371067,
0,
2.676506605204312e-16
],
[
1.8056492975879854e-15,
4.716251527872709,
-2.7229287275499465
],
[
0,
0,
5.44585854
]
] | [
26,
26,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | 0.006044 | 0 | 0.013093 | 194 | 194 | [
"Fe",
"Re"
] |
mp-1094085 | mp-1094085 | Nd3SnN | # generated using pymatgen
data_Nd3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01413400
_cell_length_b 5.01413400
_cell_length_c 5.01413400
_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_Nd3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01413400
_cell_length_b 5.01413400
_cell_length_c 5.01413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.507067,
2.507067,
3.0702715767979575e-16
],
[
2.507067,
0,
2.507067
],
[
-1.5351357883989787e-16,
2.507067,
2.507067
],
[
0,
0,
0
],
[
2.507067,
2.507067,
2.5070670000000006
]
] | [
[
5.014134,
0,
3.0702715767979575e-16
],
[
-3.0702715767979575e-16,
5.014134,
3.0702715767979575e-16
],
[
0,
0,
5.014134
]
] | [
60,
60,
60,
50,
7
] | [
1,
1,
1
] | -1.022172 | 0 | 0 | 221 | 221 | [
"N",
"Nd",
"Sn"
] |
mp-1181462 | mp-1181462 | DyAgSe2 | # generated using pymatgen
data_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28335300
_cell_length_b 6.84881000
_cell_length_c 13.85537500
_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_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28335300
_cell_length_b 6.84881000
_cell_length_c 13.85537500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1637741600409999,
4.85417627322,
8.70558150925
],
[
3.305450660040999,
5.41903872678,
5.1497934907500005
],
[
3.1195788399590003,
1.42977127322,
12.07748099075
],
[
0.9779023399589999,
1.99463372678,
1.77789400925
],
[
2.1332939781789997,
4... | [
[
4.283353,
0,
2.6227972705341065e-16
],
[
-4.1936866222341925e-16,
6.84881,
4.1936866222341925e-16
],
[
0,
0,
13.855375
]
] | [
66,
66,
66,
66,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.442293 | 1.6972 | 0 | 19 | 19 | [
"Ag",
"Dy",
"Se"
] |
mp-1222943 | mp-1222943 | LaCeC4 | # generated using pymatgen
data_LaCeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23875682
_cell_length_b 4.23875682
_cell_length_c 5.48712400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.34176904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48645400
_cell_length_b 6.46274400
_cell_length_c 5.48712400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7753541179239454,
2.0912704586532316,
2.7435620000000003
],
[
0,
0,
0
],
[
1.2754311735646309,
2.515672885532318,
2.595489985988507e-16
],
[
3.7445243358824807,
0.4195715921195979,
2.7435620000000003
],
[
-0.19381610003459032,
3.76296932518... | [
[
4.23875682,
0,
2.595489985988507e-16
],
[
-0.6880485841521093,
4.182540917306463,
2.595489985988507e-16
],
[
0,
0,
5.487124
]
] | [
57,
58,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.136845 | 0 | 0.050895 | 65 | 65 | [
"C",
"Ce",
"La"
] |
mp-761842 | mp-761842 | Hf3SnO8 | # generated using pymatgen
data_Hf3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77872000
_cell_length_b 4.90778800
_cell_length_c 5.25148408
_cell_angle_alpha 89.62733092
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90778800
_cell_length_b 5.77872000
_cell_length_c 5.25148408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37266908
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.017078500005887048,
2.6256864979393315,
1.0416373948800002
],
[
2.470972500005887,
2.6256864979393315,
3.9189256488
],
[
2.488051000011774,
5.251372995878663,
1.8770380516800003
],
[
0.034157000011774095,
5.251372995878663,
4.7892760041599995
],
[
... | [
[
4.907788,
0,
3.005153432546895e-16
],
[
0.034157000011774095,
5.251372995878663,
3.2156065846726414e-16
],
[
0,
0,
5.77872
]
] | [
72,
72,
72,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.515736 | 3.6368 | 0.025992 | 3 | 3 | [
"Hf",
"Sn",
"O"
] |
mp-504747 | mp-504747 | V2Cu3O8 | # generated using pymatgen
data_V2Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13805000
_cell_length_b 5.78183007
_cell_length_c 6.58290416
_cell_angle_alpha 109.97059076
_cell_angle_beta 87.36803449
_cell_angle_gamma 112.41300027
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V2Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13805000
_cell_length_b 5.78183007
_cell_length_c 6.58290416
_cell_angle_alpha 109.97059076
_cell_angle_beta 87.36803449
_cell_angle_gamma 112.41300027
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.7064591005055325,
3.3622230582171517,
2.8632123237863567
],
[
2.5422205621021767,
1.643014165976625,
5.930346006942486
],
[
5.540764175178664,
4.132884438863492,
6.18198644963038
],
[
1.7079154874290443,
0.8723527853302849,
2.6115718810984623
],
[
... | [
[
5.132629902700166,
0,
0.23594084938408885
],
[
2.1160497599075425,
5.005237224193777,
1.9747133213447536
],
[
0,
0,
6.58290416
]
] | [
23,
23,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.656074 | 0.105 | 0.020705 | 2 | 2 | [
"Cu",
"O",
"V"
] |
mp-505693 | mp-505693 | Mg2GeB2Rh5 | # generated using pymatgen
data_Mg2GeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42012100
_cell_length_b 9.42012100
_cell_length_c 2.93730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2GeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42012100
_cell_length_b 9.42012100
_cell_length_c 2.93730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9373029999999996,
7.774755565535,
3.064695065535001
],
[
2.937303,
3.0646950655350005,
1.6453654344650006
],
[
-3.8915760139303186e-16,
6.355425934465,
7.774755565535001
],
[
2.937303,
1.645365434465,
6.355425934465001
],
[
0,
0,
0
],... | [
[
2.937303,
0,
1.798579358537959e-16
],
[
-5.768160515115382e-16,
9.420121,
5.768160515115382e-16
],
[
0,
0,
9.420121
]
] | [
12,
12,
12,
12,
32,
32,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.638346 | 0 | 0 | 127 | 127 | [
"B",
"Ge",
"Mg",
"Rh"
] |
mp-1205511 | mp-1205511 | Rb2NiP2 | # generated using pymatgen
data_Rb2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78723279
_cell_length_b 7.78723279
_cell_length_c 5.84009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.38394726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78045600
_cell_length_b 14.02103400
_cell_length_c 5.84009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.380067500000001,
1.2914323660106177,
2.670501380951607
],
[
1.4600225000000011,
4.812725986515864,
2.1648109494912156
],
[
4.380067500000002,
3.5795944369302264,
-0.38513250301503993
],
[
1.4600225000000002,
2.5245639155962545,
5.220444833457863
],
... | [
[
5.84009,
0,
3.576023762616233e-16
],
[
2.337018960177638e-15,
6.104158352526481,
-2.9519204595571775
],
[
0,
0,
7.78723279
]
] | [
37,
37,
37,
37,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.43626 | 0.6836 | 0 | 63 | 63 | [
"Ni",
"P",
"Rb"
] |
mp-1276200 | mp-1276200 | Li3MnOF4 | # generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27070997
_cell_length_b 5.51547503
_cell_length_c 7.51960600
_cell_angle_alpha 109.93178651
_cell_angle_beta 69.10813326
_cell_angle_gamma 103.21475373
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84837541
_cell_length_b 3.75980300
_cell_length_c 6.70147291
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.82917393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7850783082525218,
3.7079116418001443,
4.305388301257108
],
[
3.258510551051756,
3.7092960358591656,
-0.3494354730073153
],
[
0.11518943719993918,
1.7250167548973228,
2.3952407490218963
],
[
2.586977986845521,
1.7254850815120846,
5.227636449581381
],
... | [
[
4.945520813589626,
0,
-1.8226923685057803
],
[
-1.7125957691107792,
5.146446316067266,
-1.00078511880175
],
[
0,
0,
7.487169244404188
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.834165 | 1.9379 | 0.072157 | 8 | 8 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1226924 | mp-1226924 | Ce3UO8 | # generated using pymatgen
data_Ce3UO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74175838
_cell_length_b 12.74175838
_cell_length_c 12.74175869
_cell_angle_alpha 17.50789590
_cell_angle_beta 17.50789590
_cell_angle_gamma 17.50789430
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce3UO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87837420
_cell_length_b 3.87837420
_cell_length_c 37.63039094
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4260071219796842,
0.8363208190097409,
3.4810862371043405
],
[
2.852173965701447,
1.672735311196908,
6.961135220807764
],
[
4.27834080942321,
2.509149803384076,
10.441184204511192
],
[
0,
0,
0
],
[
4.629722937649697,
2.7152274482529126,
... | [
[
3.8331952690905915,
0,
0.5902558758077673
],
[
1.8711526623123031,
3.3454706223938167,
0.5902558758077673
],
[
0,
0,
12.74175869
]
] | [
58,
58,
58,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.937644 | 0 | 0.05487 | 166 | 166 | [
"Ce",
"O",
"U"
] |
mp-1185312 | mp-1185312 | LiCu3 | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60863500
_cell_length_b 3.60863500
_cell_length_c 3.60863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60863500
_cell_length_b 3.60863500
_cell_length_c 3.60863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
1.8043175,
0,
1.8043175
],
[
-1.1048258255102773e-16,
1.8043175,
1.8043175
],
[
1.8043175,
1.8043175,
2.2096516510205546e-16
]
] | [
[
3.608635,
0,
2.2096516510205546e-16
],
[
-2.2096516510205546e-16,
3.608635,
2.2096516510205546e-16
],
[
0,
0,
3.608635
]
] | [
3,
29,
29,
29
] | [
1,
1,
1
] | -0.032881 | 0 | 0.001798 | 221 | 221 | [
"Cu",
"Li"
] |
mp-761825 | mp-761825 | LiSb(TeO4)3 | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50281100
_cell_length_b 4.95244300
_cell_length_c 5.25360968
_cell_angle_alpha 89.52744929
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95244300
_cell_length_b 8.50281100
_cell_length_c 5.25360968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.47255071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.497886000074849,
2.6267154997989284,
6.811261779660001
],
[
0.04332900014969754,
5.253430999597857,
7.663906661118
],
[
2.4762215,
2.025591310613776e-18,
4.960582451454999
],
[
2.497886000074849,
2.6267154997989284,
3.3820951089820004
],
[
0.02... | [
[
4.952443,
0,
3.0324967339548577e-16
],
[
0.04332900014969754,
5.253430999597857,
3.2169081392907755e-16
],
[
0,
0,
8.502811
]
] | [
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.569228 | 1.3946 | 0.001447 | 3 | 3 | [
"Li",
"O",
"Sb",
"Te"
] |
mp-865112 | mp-865112 | NaPrTl2 | # generated using pymatgen
data_NaPrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47691962
_cell_length_b 5.47691962
_cell_length_c 5.47691962
_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_NaPrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74553401
_cell_length_b 7.74553401
_cell_length_c 7.74553401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1621010169369432,
2.235943071872991,
5.47691962
],
[
0,
0,
0
],
[
4.743151525405414,
3.353914607809486,
8.215379430000002
],
[
1.5810505084684712,
1.1179715359364943,
2.7384598099999997
]
] | [
[
4.743151525405414,
0,
2.7384598100000006
],
[
1.5810505084684716,
4.471886143745981,
2.7384598100000006
],
[
0,
0,
5.47691962
]
] | [
11,
59,
81,
81
] | [
1,
1,
1
] | -0.270149 | 0 | 0.012019 | 225 | 225 | [
"Na",
"Pr",
"Tl"
] |
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