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-1071459 | mp-1071459 | GdZrSb | # generated using pymatgen
data_GdZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93712160
_cell_length_b 8.93712160
_cell_length_c 8.93712160
_cell_angle_alpha 152.06340408
_cell_angle_beta 152.06340408
_cell_angle_gamma 39.92071864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31457400
_cell_length_b 4.31457400
_cell_length_c 16.80052000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6547328754410966,
2.8243971634951084,
1.7355839869637237
],
[
1.273200240057818,
1.3545706160673872,
5.118590816083835
],
[
4.057461361159518,
2.089483889781248,
-1.5622100977980382
],
[
2.0934948034100604,
8.107927263008197e-18,
-0.5207366993218179
... | [
[
4.186989606820121,
0,
-1.0414733986436358
],
[
-0.259056491321206,
4.178967779562496,
-1.041473398308805
],
[
0,
0,
8.9371216
]
] | [
64,
64,
40,
40,
51,
51
] | [
1,
1,
1
] | -0.881411 | 0 | 0 | 139 | 139 | [
"Gd",
"Sb",
"Zr"
] |
mp-753879 | mp-753879 | Pr2S2O | # generated using pymatgen
data_Pr2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27930100
_cell_length_b 7.17555500
_cell_length_c 8.63732864
_cell_angle_alpha 81.38011354
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17555500
_cell_length_b 7.27930100
_cell_length_c 8.63732864
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.61988646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7539881522042737,
3.232657501789,
7.196331572069945
],
[
5.301239624918715,
0.406992998211,
6.65860080409077
],
[
2.231398538911019,
6.265185181184999,
4.665491776141581
],
[
5.778650011625462,
4.653766318815,
4.1277610081624045
],
[
1.31585293... | [
[
7.094502945428884,
0,
-1.0754615359583501
],
[
-4.457286334840064e-16,
7.279301,
4.457286334840064e-16
],
[
0,
0,
8.63732864
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.881687 | 2.3612 | 0.007053 | 14 | 14 | [
"O",
"Pr",
"S"
] |
mp-22050 | mp-22050 | Hf2In5 | # generated using pymatgen
data_Hf2In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40791200
_cell_length_b 10.40791200
_cell_length_c 3.07569000
_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_Hf2In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40791200
_cell_length_b 10.40791200
_cell_length_c 3.07569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5378449999999995,
3.330490208352,
8.534446208352
],
[
1.5378449999999992,
8.534446208352,
7.077421791648001
],
[
1.5378449999999995,
1.873465791648,
3.3304902083520003
],
[
1.5378449999999992,
7.077421791648001,
1.8734657916480004
],
[
3.075689... | [
[
3.07569,
0,
1.8833169568347612e-16
],
[
-6.373008058303663e-16,
10.407912,
6.373008058303663e-16
],
[
0,
0,
10.407912
]
] | [
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.133811 | 0 | 0 | 127 | 127 | [
"Hf",
"In"
] |
mp-6949 | mp-6949 | InF3 | # generated using pymatgen
data_InF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83110822
_cell_length_b 5.83110822
_cell_length_c 5.83110827
_cell_angle_alpha 56.35197862
_cell_angle_beta 56.35197862
_cell_angle_gamma 56.35198219
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50668185
_cell_length_b 5.50668185
_cell_length_c 14.66443916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.292413786461471,
2.2675700761372,
5.515706846445895
],
[
0,
0,
0
],
[
3.0820839590283415,
3.4013551142057996,
7.2790954630384
],
[
3.8698635128870045,
0.6007428051308763,
6.66787236485339
],
[
5.3057405786846115,
2.8683128812680763,
5.3... | [
[
4.854147633931205,
0,
2.6001527114458955
],
[
1.7306799389917367,
4.5351401522744,
2.600152711445895
],
[
0,
0,
5.83110827
]
] | [
49,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.834607 | 4.028 | 0 | 167 | 167 | [
"F",
"In"
] |
mp-1079480 | mp-1079480 | Tb3Ni2 | # generated using pymatgen
data_Tb3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84284795
_cell_length_b 6.84284795
_cell_length_c 9.49903509
_cell_angle_alpha 74.77372338
_cell_angle_beta 74.77372338
_cell_angle_gamma 31.06420754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.18590200
_cell_length_b 3.66473200
_cell_length_c 9.49903509
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.81823224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8323660005109221,
4.676916370342415,
-1.302737767066277
],
[
-6.809367283073804e-17,
1.6663681593922315,
9.00462392561404
],
[
1.832366000510922,
1.227679287884844,
6.047338676903604
],
[
6.925428769709162e-16,
5.115605241849803,
1.6545474816441592
]... | [
[
3.664732001021843,
0,
2.2440011573921373e-16
],
[
-1.8323660005109201,
6.343284529734647,
-1.7971489314522369
],
[
0,
0,
9.49903509
]
] | [
65,
65,
65,
65,
65,
65,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.346087 | 0 | 0.010913 | 12 | 12 | [
"Ni",
"Tb"
] |
mp-756029 | mp-756029 | Zr2N2O | # generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936100
_cell_length_b 5.57643377
_cell_length_c 10.32857239
_cell_angle_alpha 75.46685797
_cell_angle_beta 74.92567409
_cell_angle_gamma 60.66498797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936100
_cell_length_b 5.57643377
_cell_length_c 10.32857239
_cell_angle_alpha 75.46685797
_cell_angle_beta 74.92567409
_cell_angle_gamma 60.66498797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.3832614261336325,
3.3089418775701716,
11.894717403511134
],
[
6.436380733348634,
3.9267831809313325,
7.891464622803324
],
[
3.2843242953645713,
2.1266458990392496,
8.57338739111637
],
[
7.2530800030385025,
4.581632545052807,
4.854566837222702
],
[
... | [
[
5.339091625788855,
0,
1.4380311817732998
],
[
2.4524386244266365,
4.808739703783075,
1.3993501512763198
],
[
0,
0,
10.32857239
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.259993 | 1.9501 | 0.078469 | 1 | 1 | [
"N",
"O",
"Zr"
] |
mp-1080767 | mp-1080767 | Eu(BiPd)2 | # generated using pymatgen
data_Eu(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90731600
_cell_length_b 4.90731600
_cell_length_c 10.79398700
_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_Eu(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90731600
_cell_length_b 4.90731600
_cell_length_c 10.79398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.502432207951148e-16,
2.453658,
2.581414373011
],
[
2.453658,
0,
8.212572626989001
],
[
0,
0,
5.3969935
],
[
2.453658,
2.453658,
5.3969935
],
[
-1.502432207951148e-16,
2.453658,
9.4760411873
],
[
2.453658,
0,
1.317945812... | [
[
4.907316,
0,
3.004864415902296e-16
],
[
-3.004864415902296e-16,
4.907316,
3.004864415902296e-16
],
[
0,
0,
10.793987
]
] | [
63,
63,
83,
83,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.576572 | 0 | 0 | 129 | 129 | [
"Bi",
"Eu",
"Pd"
] |
mp-571000 | mp-571000 | Th(GeOs)2 | # generated using pymatgen
data_Th(GeOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86303817
_cell_length_b 5.86303817
_cell_length_c 5.86303817
_cell_angle_alpha 136.81194597
_cell_angle_beta 136.81194597
_cell_angle_gamma 62.72752072
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(GeOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31552000
_cell_length_b 4.31552000
_cell_length_c 10.01266401
_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
],
[
1.2566319129273442,
1.4716724472355247,
3.174856856984864
],
[
2.1273692529085877,
2.4914142975315374,
-0.4882798255283649
],
[
0.5316835663026722,
2.9723150585752975,
1.3432885156248884
],
[
2.8523175995332593,
0.990771686191765... | [
[
4.012634616148553,
0,
-1.588230569065028
],
[
-0.6286334503126214,
3.9630867447670632,
-1.5882305694784733
],
[
0,
0,
5.863038170000001
]
] | [
90,
32,
32,
76,
76
] | [
1,
1,
1
] | -0.439983 | 0 | 0 | 139 | 139 | [
"Ge",
"Os",
"Th"
] |
mp-1105202 | mp-1105202 | Ba2InBiSe5 | # generated using pymatgen
data_Ba2InBiSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97104506
_cell_length_b 9.97104506
_cell_length_c 13.42813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.63018595
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2InBiSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37906800
_cell_length_b 19.45535201
_cell_length_c 13.42813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1895340009531186,
2.2020540171234866,
11.469224383946
],
[
-1.9765578382571435e-15,
7.525621987309464,
4.755157383946001
],
[
-2.4308674724957568e-15,
7.234472644496786,
13.162861212830002
],
[
2.1895340009531186,
2.493203359936165,
6.448794212830001
... | [
[
4.379068001906239,
0,
1.2404890050122707e-15
],
[
-2.189534000953122,
9.72767600443295,
6.105504208441514e-16
],
[
0,
0,
13.428134
]
] | [
56,
56,
56,
56,
49,
49,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.470959 | 1.1294 | 0 | 36 | 36 | [
"Ba",
"Bi",
"In",
"Se"
] |
mp-1102430 | mp-1102430 | SbTeIr | # generated using pymatgen
data_SbTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48996000
_cell_length_b 6.48996000
_cell_length_c 6.48996000
_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_SbTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48996000
_cell_length_b 6.48996000
_cell_length_c 6.48996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.66947978692,
2.42449978692,
0.8204802130800005
],
[
2.42449978692,
0.8204802130800001,
5.66947978692
],
[
0.8204802130799997,
5.66947978692,
2.4244997869200002
],
[
4.06546021308,
4.06546021308,
4.06546021308
],
[
0.8247700766399998,
4.0697... | [
[
6.48996,
0,
3.973954370297178e-16
],
[
-3.973954370297178e-16,
6.48996,
3.973954370297178e-16
],
[
0,
0,
6.48996
]
] | [
51,
51,
51,
51,
52,
52,
52,
52,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.62005 | 0.9669 | 0 | 198 | 198 | [
"Ir",
"Sb",
"Te"
] |
mp-9851 | mp-9851 | HoP5 | # generated using pymatgen
data_HoP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40703400
_cell_length_b 4.94189900
_cell_length_c 5.34410603
_cell_angle_alpha 77.74536990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94189900
_cell_length_b 9.40703400
_cell_length_c 5.34410603
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.25463010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
-0.37587030448796005,
1.8104529863629406,
7.0552755
],
[
4.183447304133274,
3.4118820143234103,
2.3517585000000003
],
[
0.34339660225252117,
4.659779852077417,
7.0552755
],
[
3.4641803973927936,
0.5625551486089344,
2.3517585000000003
],
[
1.96136... | [
[
4.941899,
0,
3.026040396029753e-16
],
[
-1.134322000354686,
5.222335000686351,
3.2723211719717844e-16
],
[
0,
0,
9.407034
]
] | [
67,
67,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.528882 | 0.1632 | 0.008038 | 11 | 11 | [
"Ho",
"P"
] |
mp-1216698 | mp-1216698 | TiSeS | # generated using pymatgen
data_TiSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48661374
_cell_length_b 3.48661374
_cell_length_c 6.46128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999512
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48661374
_cell_length_b 3.48661374
_cell_length_c 6.46128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.743306998588361,
1.0064986659277813,
0.0948258333360016
],
[
5.371031768535624e-16,
2.012997331855563,
4.937062171314
],
[
0,
0,
1.429397995350001
]
] | [
[
3.4866139971767214,
0,
9.876773611044309e-16
],
[
-1.74330699858836,
3.019495997783344,
2.1349351782770912e-16
],
[
0,
0,
6.461286
]
] | [
22,
34,
16
] | [
1,
1,
1
] | -1.524383 | 0 | 0 | 156 | 156 | [
"S",
"Se",
"Ti"
] |
mp-1205952 | mp-1205952 | Er3(In2Co)2 | # generated using pymatgen
data_Er3(In2Co)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91365588
_cell_length_b 7.91365588
_cell_length_c 3.52386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er3(In2Co)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91365588
_cell_length_b 7.91365588
_cell_length_c 3.52386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.7619340000000006,
1.9900638927644563,
0.8105047314019415
],
[
1.7619340000000019,
5.156477425854912,
-2.638634539154246
],
[
1.7619340000000023,
6.5603128717514,
1.828129578091767
],
[
1.9817390905481877e-16,
0.5176187882180666,
2.958690385666635
],
... | [
[
3.523868,
0,
2.1577468334088924e-16
],
[
2.623881645700461e-15,
6.853427095185384,
-3.95682805483027
],
[
0,
0,
7.91365588
]
] | [
68,
68,
68,
49,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | -0.372633 | 0 | 0 | 174 | 174 | [
"Co",
"Er",
"In"
] |
mp-1113288 | mp-1113288 | Rb2ErCuCl6 | # generated using pymatgen
data_Rb2ErCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32591900
_cell_length_b 7.32591900
_cell_length_c 7.32591900
_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_Rb2ErCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36041401
_cell_length_b 10.36041401
_cell_length_c 10.36041401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1148106533556974,
1.4953969539133671,
3.662959500000004
],
[
6.344431960067091,
4.486190861740099,
10.988878500000002
],
[
0,
0,
0
],
[
4.229621306711394,
2.9907939078267325,
7.3259190000000025
],
[
3.1823543823057325,
4.471852995745977,
... | [
[
6.344431960067091,
0,
3.6629595000000013
],
[
2.1148106533556974,
5.981587815653466,
3.662959500000001
],
[
0,
0,
7.325919
]
] | [
37,
37,
68,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.138553 | 2.5835 | 0.037973 | 225 | 225 | [
"Cl",
"Cu",
"Er",
"Rb"
] |
mp-1112657 | mp-1112657 | Cs2NaGdCl6 | # generated using pymatgen
data_Cs2NaGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75679168
_cell_length_b 7.75679168
_cell_length_c 7.75679168
_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_Cs2NaGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96975999
_cell_length_b 10.96975999
_cell_length_c 10.96975999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.239192882247924,
1.5833484714221555,
3.8783958399999996
],
[
6.717578646743774,
4.750045414266473,
11.635187519999999
],
[
4.478385764495849,
3.166696942844314,
7.756791679999999
],
[
0,
0,
0
],
[
3.3311666399764763,
4.789109787753399,
... | [
[
6.717578646743775,
0,
3.878395839999999
],
[
2.2391928822479246,
6.333393885688631,
3.8783958400000005
],
[
0,
0,
7.75679168
]
] | [
55,
55,
11,
64,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.495881 | 3.0097 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Gd",
"Na"
] |
mp-1224157 | mp-1224157 | K2UF6 | # generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27186889
_cell_length_b 7.27186889
_cell_length_c 7.27186889
_cell_angle_alpha 146.81963882
_cell_angle_beta 129.63772267
_cell_angle_gamma 61.64826144
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15258800
_cell_length_b 6.18809000
_cell_length_c 12.48935001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0624618364154887,
1.8436875163383657,
3.5661896080861317
],
[
2.132844838077044,
3.701120612026949,
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],
[
0,
0,
0
],
[
0.2656610138341083,
2.0167298884083906,
0.8916930357860055
],
[
1.3604194473247477,
4.449342565676693... | [
[
3.979722083876129,
0,
-1.1856640554205335
],
[
-0.7844154093835969,
5.544808128365315,
-2.6329172373893273
],
[
0,
0,
7.27186889
]
] | [
19,
19,
92,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.638716 | 0 | 0 | 71 | 71 | [
"F",
"K",
"U"
] |
mp-867213 | mp-867213 | Er2OsPd | # generated using pymatgen
data_Er2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83833714
_cell_length_b 4.83833714
_cell_length_c 4.83833714
_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_Er2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84244200
_cell_length_b 6.84244200
_cell_length_c 6.84244200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3967076251045816,
0.9876214330464077,
2.4191685699999996
],
[
4.190122875313745,
2.9628642991392242,
7.25750571
],
[
0,
0,
0
],
[
2.7934152502091636,
1.9752428660928167,
4.838337139999999
]
] | [
[
4.190122875313746,
0,
2.4191685700000005
],
[
1.3967076251045811,
3.9504857321856326,
2.41916857
],
[
0,
0,
4.838337139999999
]
] | [
68,
68,
76,
46
] | [
1,
1,
1
] | -0.60536 | 0 | 0.022984 | 225 | 225 | [
"Er",
"Os",
"Pd"
] |
mp-20220 | mp-20220 | CaInRh | # generated using pymatgen
data_CaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36485300
_cell_length_b 7.34857200
_cell_length_c 8.38801500
_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_CaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36485300
_cell_length_b 7.34857200
_cell_length_c 8.38801500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2736397499999996,
7.166121654384,
5.673359765475
],
[
1.09121325,
0.182450345616,
2.714655234525
],
[
3.27363975,
3.491835654384,
6.908662734525
],
[
1.0912132499999998,
3.8567363456159995,
1.4793522654750002
],
[
3.2736397499999996,
6.2414... | [
[
4.364853,
0,
2.672701627599361e-16
],
[
-4.499702589051931e-16,
7.348572,
4.499702589051931e-16
],
[
0,
0,
8.388015
]
] | [
20,
20,
20,
20,
49,
49,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.541192 | 0 | 0 | 62 | 62 | [
"Ca",
"In",
"Rh"
] |
mp-4661 | mp-4661 | ScOF | # generated using pymatgen
data_ScOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19022300
_cell_length_b 5.23162800
_cell_length_c 5.28808369
_cell_angle_alpha 80.15798501
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23162800
_cell_length_b 5.19022300
_cell_length_c 5.28808369
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.84201499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
2.4587176297829996,
3.564202042531201,
0.9030927275670818
],
[
5.053829129782999,
1.5904311409702814,
0.8466962035828282
],
[
2.7315053702169996,
1.5904311409702814,
3.4907380485828274
],
[
0.1363938702170006,
3.564202042531201,
3.547134572567082
],
... | [
[
5.190223,
0,
3.178094991905486e-16
],
[
-3.1563025144769107e-16,
5.154633183501482,
-0.8942529138500904
],
[
0,
0,
5.28808369
]
] | [
21,
21,
21,
21,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.126556 | 4.5236 | 0 | 14 | 14 | [
"Sc",
"O",
"F"
] |
mp-1219319 | mp-1219319 | Sm2CoNiO6 | # generated using pymatgen
data_Sm2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61115400
_cell_length_b 5.34635100
_cell_length_c 9.32457166
_cell_angle_alpha 55.52049035
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34635100
_cell_length_b 5.61115400
_cell_length_c 9.32457166
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.47950965
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7536438544680855,
2.438854419176,
1.8840701388880428
],
[
5.265572489884692,
5.244431419176,
1.8888043229271305
],
[
2.592500375100432,
3.1722995808239998,
5.7557190283027895
],
[
0.08057173968382683,
0.36672258082399983,
5.7509848442637015
],
[
... | [
[
5.346144229568519,
0,
-0.047020121780243125
],
[
-3.4358408928114336e-16,
5.611154,
3.4358408928114336e-16
],
[
0,
0,
7.686809288971075
]
] | [
62,
62,
62,
62,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.545375 | 0.512 | 0 | 14 | 14 | [
"Co",
"Ni",
"O",
"Sm"
] |
mp-760484 | mp-760484 | TmBO3 | # generated using pymatgen
data_TmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88382294
_cell_length_b 3.88382294
_cell_length_c 8.47066400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.40480089
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20752400
_cell_length_b 6.52940000
_cell_length_c 8.47066400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.14625454124631532,
0.22696350673130802,
3.052220107923594e-17
],
[
0.14625454124631532,
0.22696350673130802,
4.235332
],
[
2.171708098260105,
1.7536938088989782,
6.3529979999999995
],
[
0.6996916389226263,
2.702256399722442,
2.1176660000000003
],
[... | [
[
3.8838229400000004,
0,
2.378155665963032e-16
],
[
-1.604720819973894,
3.53679964363442,
2.3781556659630313e-16
],
[
0,
0,
8.470664
]
] | [
69,
69,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.490253 | 4.5068 | 0.030025 | 40 | 40 | [
"B",
"O",
"Tm"
] |
mp-1104661 | mp-1104661 | Ca3Pd2 | # generated using pymatgen
data_Ca3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67030762
_cell_length_b 7.67030762
_cell_length_c 7.67030803
_cell_angle_alpha 71.95091489
_cell_angle_beta 71.95091489
_cell_angle_gamma 71.95091108
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01167033
_cell_length_b 9.01167033
_cell_length_c 16.90774903
_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
],
[
1.85381786596805,
1.4566481475702813,
2.5538610968744866
],
[
7.1641218429780515,
5.6292503180145825,
9.869455033273335
],
[
4.01502853658023,
4.733599837863122,
3.746159157252255
],
[
5.147532607858714,
1.132354918394323,
4.... | [
[
7.292862777086402,
0,
2.3765040500739114
],
[
1.7250769318597001,
7.0858984655848625,
2.3765040500739114
],
[
0,
0,
7.67030803
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.640539 | 0 | 0 | 148 | 148 | [
"Ca",
"Pd"
] |
mp-542986 | mp-542986 | Gd(FeSi)2 | # generated using pymatgen
data_Gd(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56987013
_cell_length_b 5.56987013
_cell_length_c 5.56987013
_cell_angle_alpha 138.17117842
_cell_angle_beta 138.17117842
_cell_angle_gamma 60.64093185
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97658600
_cell_length_b 3.97658600
_cell_length_c 9.61599400
_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
],
[
0.5217896322835596,
2.7560719176855013,
1.3654014090146254
],
[
2.6503215550313515,
0.9186906392285004,
1.3654014089641229
],
[
1.1575002001400236,
1.3409171822553618,
3.028907258044497
],
[
2.0146109871748874,
2.333845374658639,... | [
[
3.7145875164052473,
0,
-1.4195336560611282
],
[
-0.5424763290903364,
3.6747625569140014,
-1.4195336559601235
],
[
0,
0,
5.56987013
]
] | [
64,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.633943 | 0 | 0 | 139 | 139 | [
"Fe",
"Gd",
"Si"
] |
mp-1080178 | mp-1080178 | GdZnPd | # generated using pymatgen
data_GdZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36047496
_cell_length_b 7.36047496
_cell_length_c 3.92570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999066
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36047496
_cell_length_b 7.36047496
_cell_length_c 3.92570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9628525,
1.8080006157883094e-16,
2.9703711934327197
],
[
1.9628525000000008,
2.5724171542878786,
5.875288943944287
],
[
1.9628525000000014,
3.801941744920606,
2.1950512635148796
],
[
3.925705,
3.2594483325276716e-16,
5.518273205586319
],
[
1.82... | [
[
3.925705,
0,
2.40380103132338e-16
],
[
2.440467095723605e-15,
6.3743588992084845,
-3.6802385191081126
],
[
0,
0,
7.3604749599999995
]
] | [
64,
64,
64,
30,
30,
30,
46,
46,
46
] | [
1,
1,
1
] | -0.735236 | 0 | 0 | 189 | 189 | [
"Gd",
"Pd",
"Zn"
] |
mp-11302 | mp-11302 | HoCd3 | # generated using pymatgen
data_HoCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51580359
_cell_length_b 6.51580359
_cell_length_c 4.88082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.01959132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19076800
_cell_length_b 10.86810201
_cell_length_c 4.88082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2202067499999998,
2.1999000634179495,
3.1908822078612245
],
[
3.6606202499999996,
3.797057878054395,
0.7769433854385174
],
[
1.2202067499999998,
4.936461896060318,
-0.9451479246897716
],
[
3.66062025,
1.060496045412028,
4.9129735179895135
],
[
... | [
[
4.880827,
0,
2.9886445813709893e-16
],
[
-3.6720776738227036e-16,
5.996957941472345,
-2.5479779967002587
],
[
0,
0,
6.51580359
]
] | [
67,
67,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | -0.266643 | 0 | 0 | 63 | 63 | [
"Ho",
"Cd"
] |
mp-570326 | mp-570326 | CsCrCl3 | # generated using pymatgen
data_CsCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39508880
_cell_length_b 7.39508880
_cell_length_c 6.17324200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000720
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39508880
_cell_length_b 7.39508880
_cell_length_c 6.17324200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6299315000000005,
2.1347780997982,
3.697544668264135
],
[
1.5433105000000016,
4.269556199596398,
5.365282704491001e-7
],
[
0,
0,
0
],
[
3.086621,
0,
1.8900102639155012e-16
],
[
4.629931500000001,
5.415274527533292,
1.9844431796282864
... | [
[
6.173242,
0,
3.7800205278310024e-16
],
[
2.4519433836126405e-15,
6.404334299394596,
-3.697543595207593
],
[
0,
0,
7.395088799999999
]
] | [
55,
55,
24,
24,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.748038 | 0 | 0.079835 | 194 | 194 | [
"Cl",
"Cr",
"Cs"
] |
mp-1101208 | mp-1101208 | VBiO4 | # generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33855316
_cell_length_b 4.80111639
_cell_length_c 4.78990316
_cell_angle_alpha 76.08055038
_cell_angle_beta 65.11249779
_cell_angle_gamma 65.07395532
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55367713
_cell_length_b 5.91013904
_cell_length_c 5.33855316
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.32575109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7514938781025213,
2.8038461961723455,
4.689876062338194
],
[
4.144559976948252,
0.21437783123795282,
7.352387779540127
],
[
1.7443510291088276,
4.029347330658445,
3.3977895369869993
],
[
1.4976449696440064,
1.2124693377629434,
4.087788447977878
],
... | [
[
4.345092789383024,
0,
2.015773036288966
],
[
0.33447285908955005,
4.341038215574941,
2.023421287764123
],
[
0,
0,
5.33855316
]
] | [
23,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.092277 | 3.0076 | 0.058769 | 5 | 5 | [
"Bi",
"O",
"V"
] |
mp-864959 | mp-864959 | Dy2CuOs | # generated using pymatgen
data_Dy2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85264049
_cell_length_b 4.85264049
_cell_length_c 4.85264049
_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_Dy2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86266999
_cell_length_b 6.86266999
_cell_length_c 6.86266999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4008366465909887,
0.9905410921391112,
2.4263202450000003
],
[
4.202509939772966,
2.9716232764173336,
7.278960735
],
[
2.8016732931819774,
1.981082184278222,
4.85264049
],
[
0,
0,
0
]
] | [
[
4.202509939772966,
0,
2.4263202450000003
],
[
1.400836646590989,
3.962164368556445,
2.4263202450000003
],
[
0,
0,
4.85264049
]
] | [
66,
66,
29,
76
] | [
1,
1,
1
] | -0.264381 | 0 | 0.008888 | 225 | 225 | [
"Dy",
"Cu",
"Os"
] |
mp-1222174 | mp-1222174 | Mg2ZnAs2 | # generated using pymatgen
data_Mg2ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18680742
_cell_length_b 4.18700192
_cell_length_c 13.54744301
_cell_angle_alpha 89.99999949
_cell_angle_beta 89.99584886
_cell_angle_gamma 120.00154332
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18680721
_cell_length_b 4.18680721
_cell_length_c 6.77372151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.00006489336871960218,
0.000039885933930373746,
0.03179585511495393
],
[
0.00006489336871960218,
0.000039885933930373746,
6.805517360114956
],
[
2.093338657964504,
1.2086646645614731,
9.270785227140006
],
[
2.093338657964504,
1.2086646645614731,
2.49706... | [
[
4.186806992946498,
0,
0.00030337590756343764
],
[
2.0932089809470136,
3.6259939936844203,
0.0003033386383078117
],
[
0,
0,
13.54744301
]
] | [
12,
12,
12,
12,
30,
30,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.473159 | 0.5345 | 0 | 156 | 156 | [
"As",
"Mg",
"Zn"
] |
mp-1173973 | mp-1173973 | Li5Mn2CoO8 | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13395128
_cell_length_b 5.87123647
_cell_length_c 5.87250821
_cell_angle_alpha 58.22240622
_cell_angle_beta 71.15339071
_cell_angle_gamma 71.14319640
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26024096
_cell_length_b 5.71340495
_cell_length_c 5.13395128
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.70568726
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.7179189207257708,
3.675964615920245,
5.849248468603547
],
[
0.02081741339225037,
0.006156031826213356,
2.9319057041357954
],
[
4.363400162853219,
2.4444739753226856,
5.987951650520657
],
[
2.192109736512186,
1.2253101022752237,
4.459931769928431
],
... | [
[
4.858408508493135,
0,
1.6593138672400531
],
[
-0.9483894516109453,
4.901299224691593,
2.7786362639229076
],
[
0,
0,
5.871236470000001
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.026256 | 1.0716 | 0.04681 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1218430 | mp-1218430 | Sr3LaMn4O12 | # generated using pymatgen
data_Sr3LaMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74585812
_cell_length_b 6.74585812
_cell_length_c 6.74585812
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3LaMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78944600
_cell_length_b 7.78944600
_cell_length_c 7.78944600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.770042022499597,
2.7539850451254546,
-7.477263253008459e-10
],
[
1.5900140074998654,
2.7539850451254546,
-2.2486193735825757
],
[
3.1800280149997313,
3.9923219941214394e-16,
2.248619372834849
],
[
0,
0,
0
],
[
4.770042022499597,
2.753985045... | [
[
6.3600560299994635,
0,
-2.2486193743303016
],
[
-3.1800280149997326,
5.507970090250909,
-2.24861937283485
],
[
0,
0,
6.74585812
]
] | [
38,
38,
38,
57,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.617281 | 0 | 0.061768 | 229 | 229 | [
"La",
"Mn",
"O",
"Sr"
] |
mp-559091 | mp-559091 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11086841
_cell_length_b 5.11086841
_cell_length_c 8.62666400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000534
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11086841
_cell_length_b 5.11086841
_cell_length_c 8.62666400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.6365329830167284e-15,
2.950761331695569,
0.5417976325200007
],
[
1.6365329830167284e-15,
2.950761331695569,
3.7715343674800006
],
[
2.555433998740498,
1.4753806658477846,
8.08486636748
],
[
2.555433998740498,
1.4753806658477846,
4.855129632520001
],
... | [
[
5.1108679974809945,
0,
1.4477910720236406e-15
],
[
-2.5554339987404964,
4.426141997543355,
3.129504319584911e-16
],
[
0,
0,
8.626664
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.262808 | 5.4972 | 0.004371 | 182 | 182 | [
"O",
"Si"
] |
mp-9202 | mp-9202 | Cs2ZrCu3F12 | # generated using pymatgen
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19901072
_cell_length_b 8.19901072
_cell_length_c 8.19900997
_cell_angle_alpha 52.35971960
_cell_angle_beta 52.35971960
_cell_angle_gamma 52.35971891
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23464988
_cell_length_b 7.23464988
_cell_length_c 21.16585645
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
8.00601424532604,
5.371586497763302,
8.312213848466193
],
[
0.9480971287306149,
0.6361199941944552,
6.270511359238705
],
[
4.477055687028328,
3.0038532459788785,
7.291362603852451
],
[
5.707875010239609,
6.007706491957758,
4.787786428278676
],
[
... | [
[
6.492472727634094,
0,
3.191857618852451
],
[
2.461638646422562,
6.007706491957758,
3.191857618852451
],
[
0,
0,
8.19900997
]
] | [
55,
55,
40,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.745107 | 0 | 0.001747 | 166 | 166 | [
"Cs",
"Cu",
"F",
"Zr"
] |
mp-1206687 | mp-1206687 | PrNiAs | # generated using pymatgen
data_PrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16068843
_cell_length_b 4.16068843
_cell_length_c 4.08027800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000681
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16068843
_cell_length_b 4.16068843
_cell_length_c 4.08027800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.040139,
1.2010872101162196,
2.080344357757535
],
[
4.080278000000001,
2.402174420232438,
2.855150677245852e-7
],
[
0,
0,
0
]
] | [
[
4.080278,
0,
2.498449696165682e-16
],
[
1.3795334691997356e-15,
3.603261630348657,
-2.080343786727399
],
[
0,
0,
4.160688430000001
]
] | [
59,
28,
33
] | [
1,
1,
1
] | -1.010232 | 0 | 0.004093 | 187 | 187 | [
"As",
"Ni",
"Pr"
] |
mp-30492 | mp-30492 | Na2CdSn | # generated using pymatgen
data_Na2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07901027
_cell_length_b 5.07901027
_cell_length_c 10.16318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000354
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07901027
_cell_length_b 5.07901027
_cell_length_c 10.16318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.002172916219895e-16,
2.9323679989021896,
4.253172219744
],
[
2.5395049991184924,
1.4661839994510946,
9.334766219744001
],
[
7.002172916219895e-16,
2.9323679989021896,
0.828421780256001
],
[
2.5395049991184924,
1.4661839994510946,
5.910015780256
],
... | [
[
5.079009998236983,
0,
1.4387664353277312e-15
],
[
-2.5395049991184906,
4.398551998353284,
3.1099968349960173e-16
],
[
0,
0,
10.163188
]
] | [
11,
11,
11,
11,
48,
48,
50,
50
] | [
1,
1,
1
] | -0.203073 | 0 | 0 | 194 | 194 | [
"Cd",
"Na",
"Sn"
] |
mp-1219885 | mp-1219885 | Pr2VFeO6 | # generated using pymatgen
data_Pr2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68608100
_cell_length_b 5.52720800
_cell_length_c 9.66148850
_cell_angle_alpha 55.14408701
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52720800
_cell_length_b 5.68608100
_cell_length_c 9.66148850
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.85591299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6927555937526275,
3.150833750611,
1.9852598952649272
],
[
0.07084773493421584,
0.307793250611,
1.9807368282346853
],
[
2.834451063621058,
2.535247249389,
5.946733551734297
],
[
5.456358922439468,
5.378287749388999,
5.95125661876454
],
[
2.76360... | [
[
5.527206657373684,
0,
0.0038525248895879462
],
[
-3.4817204481712905e-16,
5.686081,
3.4817204481712905e-16
],
[
0,
0,
7.928140922109637
]
] | [
59,
59,
59,
59,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.990253 | 1.1295 | 0 | 14 | 14 | [
"Fe",
"O",
"Pr",
"V"
] |
mp-30584 | mp-30584 | HoCu2 | # generated using pymatgen
data_HoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43726986
_cell_length_b 5.43726986
_cell_length_c 5.43726986
_cell_angle_alpha 133.36091079
_cell_angle_beta 102.32423439
_cell_angle_gamma 95.73713867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30478200
_cell_length_b 6.81963000
_cell_length_c 7.29500601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.2656715804758942,
3.957326475163158,
3.2988495755262264
],
[
2.531034808284237,
1.0244657081637019,
5.003056632986452
],
[
3.708187808132051,
1.086523893391405,
2.272302434456797
],
[
2.08851858062808,
3.8952682899354554,
6.029603774055881
],
[
... | [
[
3.9531303897271646,
0,
1.7040857428473646
],
[
1.8435759990329668,
4.98179218332686,
1.1605506057029153
],
[
0,
0,
5.437269859962399
]
] | [
67,
67,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.277146 | 0 | 0 | 74 | 74 | [
"Cu",
"Ho"
] |
mp-1245574 | mp-1245574 | Ba2RuN2 | # generated using pymatgen
data_Ba2RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20050800
_cell_length_b 4.19874900
_cell_length_c 7.24510750
_cell_angle_alpha 106.84384965
_cell_angle_beta 106.85112096
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19962850
_cell_length_b 4.19962850
_cell_length_c 13.21713201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1332913909134816,
3.4467392372508407,
0.12073169393653532
],
[
2.5166699651284046,
0.5564654703849071,
4.690060012365684
],
[
-0.1843264088108591,
2.001602353817874,
3.0137200447280565
],
[
3.3307427461345633,
1.4493242355571543,
0.13385182308057414
... | [
[
4.018614173663605,
0,
-1.2166483831538937
],
[
-0.36865281762171825,
4.003204707635748,
-1.2176676996974793
],
[
0,
0,
7.245107789153592
]
] | [
56,
56,
44,
7,
7
] | [
1,
1,
1
] | -0.507167 | 0.0003 | 0.004177 | 139 | 139 | [
"Ba",
"N",
"Ru"
] |
mp-558610 | mp-558610 | Sc(ReO3)2 | # generated using pymatgen
data_Sc(ReO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86713800
_cell_length_b 5.66547300
_cell_length_c 7.57549283
_cell_angle_alpha 82.19542226
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc(ReO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66547300
_cell_length_b 4.86713800
_cell_length_c 7.57549283
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.80457774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.433569,
0,
3.7877464149999995
],
[
-1.7184836890622105e-16,
2.806496845063713,
3.403075728464522
],
[
0.042465779049999076,
4.887817357337723,
5.766912835151168
],
[
4.82467222095,
0.7251763327897027,
1.039238621777875
],
[
2.39110322095,
2... | [
[
4.867138,
0,
2.980262486354225e-16
],
[
-3.436967378124421e-16,
5.612993690127426,
-0.7693413730709563
],
[
0,
0,
7.57549283
]
] | [
21,
21,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.519611 | 0 | 0.006406 | 14 | 14 | [
"O",
"Re",
"Sc"
] |
mp-1220394 | mp-1220394 | Nd2CoSb4 | # generated using pymatgen
data_Nd2CoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39080300
_cell_length_b 4.39080300
_cell_length_c 9.65023800
_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_Nd2CoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39080300
_cell_length_b 4.39080300
_cell_length_c 9.65023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1954015,
0,
2.296158329244
],
[
-1.344295709909149e-16,
2.1954015,
7.3540796707560006
],
[
2.1954015,
2.1954015,
2.688591419818298e-16
],
[
2.1954015,
0,
8.496185338056
],
[
-1.344295709909149e-16,
2.1954015,
1.1540526619440001
],
[... | [
[
4.390803,
0,
2.688591419818298e-16
],
[
-2.688591419818298e-16,
4.390803,
2.688591419818298e-16
],
[
0,
0,
9.650238
]
] | [
60,
60,
27,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.818604 | 0 | 0.043295 | 115 | 115 | [
"Co",
"Nd",
"Sb"
] |
mp-15885 | mp-15885 | Li2US3 | # generated using pymatgen
data_Li2US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66056238
_cell_length_b 6.66056238
_cell_length_c 6.53474715
_cell_angle_alpha 80.18779059
_cell_angle_beta 80.18779059
_cell_angle_gamma 119.92443888
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66816800
_cell_length_b 11.53203800
_cell_length_c 6.53474715
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.90430531
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.356279748974716,
2.754170362796004,
1.1121214695007628
],
[
2.9348651170475977,
0.9083143689686709,
4.457523018142338
],
[
1.7776943809018342,
4.600026356623338,
-2.2332800791408123
],
[
5.863622692783406,
1.8361135751973363,
... | [
[
6.439154290200394,
0,
-1.113648212599913
],
[
-1.726594792250962,
5.508340725592009,
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],
[
0,
0,
6.66056238
]
] | [
3,
3,
3,
3,
92,
92,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.645073 | 0 | 0 | 12 | 12 | [
"Li",
"U",
"S"
] |
mp-1174826 | mp-1174826 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79737206
_cell_length_b 7.79737206
_cell_length_c 5.10668802
_cell_angle_alpha 83.96331899
_cell_angle_beta 83.96331899
_cell_angle_gamma 142.47456370
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01604400
_cell_length_b 14.76602000
_cell_length_c 5.10668802
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.08409368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.0455108680523555,
2.4130115011832522,
3.3374445117439446
],
[
2.1688901798196745,
2.4130115011832522,
4.008147813910037
],
[
4.098173804807389,
2.4130115011832527,
6.126175635644767
],
[
1.288231138999624,
2.4130115011832522,
6.600594971278838
],
[... | [
[
4.749485178781647,
0,
1.6134088018133779
],
[
1.5809321886451846,
4.8260230023665045,
0.5370455559321357
],
[
0,
0,
7.79737206
]
] | [
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3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.023967 | 0.5675 | 0.066573 | 5 | 5 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1247807 | mp-1247807 | Hf6Ga2Co | # generated using pymatgen
data_Hf6Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34470100
_cell_length_b 7.76882628
_cell_length_c 7.76891122
_cell_angle_alpha 119.99964020
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf6Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76886864
_cell_length_b 7.76886864
_cell_length_c 3.34470100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3447009999999997,
6.728098869328402,
1.9506670414890466
],
[
-3.094163279786929e-16,
5.053152112006836,
-2.9169843448467514
],
[
-1.0256090925480472e-16,
1.6749467573215673,
0.9674286848559979
],
[
1.6723504999999996,
6.728098869328402,
-0.761896342435... | [
[
3.344701,
0,
2.0480386868774757e-16
],
[
-4.119772372334977e-16,
6.728098869328402,
-3.8844129203298734
],
[
0,
0,
7.76882628
]
] | [
72,
72,
72,
72,
72,
72,
31,
31,
27
] | [
1,
1,
1
] | -0.386885 | 0 | 0 | 189 | 189 | [
"Co",
"Ga",
"Hf"
] |
mp-1221038 | mp-1221038 | NaNi2H3(SO5)2 | # generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35499435
_cell_length_b 5.35490404
_cell_length_c 7.40890232
_cell_angle_alpha 69.71493615
_cell_angle_beta 69.71428716
_cell_angle_gamma 71.70010294
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68093505
_cell_length_b 6.27242300
_cell_length_c 7.40890232
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.32349496
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.0761416295377804,
2.4590287783469758,
5.560437055593613
],
[
2.5269208572392152,
0.01888752814937042,
8.344499465337927
],
[
0.574799967226109,
2.4608856844866938,
8.344408125560948
],
[
4.282761248951301,
3.4235518825080904,
8.257021014135209
],
[... | [
[
5.022789376810002,
0,
1.8564978195012527
],
[
1.1063748512076612,
4.899488495296777,
1.856586023216181
],
[
0,
0,
7.40890232
]
] | [
11,
28,
28,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.760252 | 4.125 | 0 | 8 | 8 | [
"H",
"Na",
"Ni",
"O",
"S"
] |
mp-1222120 | mp-1222120 | Mn4Fe8Si3Ge | # generated using pymatgen
data_Mn4Fe8Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.18295110
_cell_length_b 13.18295110
_cell_length_c 13.18295095
_cell_angle_alpha 17.32643408
_cell_angle_beta 17.32643408
_cell_angle_gamma 17.32643650
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Mn4Fe8Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97139571
_cell_length_b 3.97139571
_cell_length_c 38.94606316
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.6542320237301564,
2.142426356416882,
2.3824206520919113
],
[
2.189322921596186,
1.2835701453755428,
11.996922345680694
],
[
5.1145831530067705,
2.9986102901868232,
5.980784827928866
],
[
0.7289717923195704,
0.4273862116056014,
8.398558169843737
],
... | [
[
3.926084965286434,
0,
0.5981960238863012
],
[
1.9174699800399082,
3.425996501792425,
0.5981960238863012
],
[
0,
0,
13.18295095
]
] | [
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
32
] | [
1,
1,
1
] | -0.278253 | 0 | 0 | 166 | 166 | [
"Fe",
"Ge",
"Mn",
"Si"
] |
mp-974757 | mp-974757 | KBeH3 | # generated using pymatgen
data_KBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49743800
_cell_length_b 6.86125800
_cell_length_c 9.04422010
_cell_angle_alpha 74.10853320
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86125800
_cell_length_b 5.49743800
_cell_length_c 9.04422010
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.89146680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.130818892703999,
1.5238755883410162,
5.880968116889053
],
[
1.3820998927039996,
5.075159541576256,
5.806639941719638
],
[
4.115338107295999,
1.5238755883410162,
1.358858066889054
],
[
1.3666191072960006,
5.075159541576256,
1.2845298917196397
],
[
... | [
[
5.497438,
0,
3.3662099251055136e-16
],
[
-4.0407436246570627e-16,
6.599035129917272,
-1.878722091391307
],
[
0,
0,
9.0442201
]
] | [
19,
19,
19,
19,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.203199 | 3.1035 | 0.007877 | 14 | 14 | [
"Be",
"H",
"K"
] |
mp-1219574 | mp-1219574 | Rb5Sb4 | # generated using pymatgen
data_Rb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16049668
_cell_length_b 7.16049668
_cell_length_c 11.75142399
_cell_angle_alpha 69.36141189
_cell_angle_beta 69.36141189
_cell_angle_gamma 47.65575315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.10031799
_cell_length_b 5.78554400
_cell_length_c 11.75142399
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.66329758
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.277155239022278,
5.367696351225513,
10.27530201752625
],
[
1.823842030896329,
0.9515468152695773,
4.449132443460308
],
[
2.994785836916747,
2.0228555606166325,
11.387953331711115
],
[
5.105189262235419,
4.444114806256837,
3.34037895997685
],
[
... | [
[
5.596313182655019,
0,
1.4675823998984712
],
[
2.49356934439381,
6.439159636403839,
1.8952698504165577
],
[
0,
0,
11.403965917404634
]
] | [
37,
37,
37,
37,
37,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.494078 | 0 | 0 | 8 | 8 | [
"Rb",
"Sb"
] |
mp-6240 | mp-6240 | LiIn(SiO3)2 | # generated using pymatgen
data_LiIn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78873657
_cell_length_b 6.78873657
_cell_length_c 5.45186748
_cell_angle_alpha 74.84488737
_cell_angle_beta 74.84488737
_cell_angle_gamma 85.53187642
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiIn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96768000
_cell_length_b 9.21917200
_cell_length_c 5.45186748
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.86155059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.599762228311328,
4.9627965012987865,
2.4037527221151955
],
[
4.358000326757563,
1.5894939254675338,
6.33915510696895
],
[
1.501724438306767,
0.7194152796972343,
6.457753183707279
],
[
5.456038116762125,
5.832875147069086,
2.285154645376867
],
[
... | [
[
5.262260283661115,
0,
1.4252984692633301
],
[
1.6955022714077763,
6.552290426766321,
0.5288727898208156
],
[
0,
0,
6.78873657
]
] | [
3,
3,
49,
49,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.828163 | 3.6389 | 0.009811 | 15 | 15 | [
"In",
"Li",
"O",
"Si"
] |
mp-1206006 | mp-1206006 | HoU2S3O2 | # generated using pymatgen
data_HoU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93236462
_cell_length_b 10.93236462
_cell_length_c 10.93236462
_cell_angle_alpha 159.99020990
_cell_angle_beta 159.99020990
_cell_angle_gamma 28.44577161
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_HoU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79861000
_cell_length_b 3.79861000
_cell_length_c 21.19451601
_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
],
[
1.1361435068827477,
1.1720706501573919,
6.44017252831136
],
[
2.4882771116879803,
2.5669614396422125,
3.1723094818541746
],
[
0.4656510633914928,
0.480375886769094,
2.6395197156571473
],
[
3.1587695551792345,
3.2586562030305095,
... | [
[
3.7408442124667682,
0,
-0.6599413048493296
],
[
-0.11642359389604062,
3.739032089799604,
-0.6599413049851399
],
[
0,
0,
10.932364620000001
]
] | [
67,
92,
92,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.691553 | 0 | 0.031251 | 139 | 139 | [
"Ho",
"O",
"S",
"U"
] |
mp-30392 | mp-30392 | Li2InAu | # generated using pymatgen
data_Li2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63189731
_cell_length_b 4.63189731
_cell_length_c 4.63189731
_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_Li2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55049200
_cell_length_b 6.55049200
_cell_length_c 6.55049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.011340738180805,
2.8364462376174973,
6.947845965
],
[
2.674227158787204,
1.8909641584116643,
4.631897309999999
],
[
0,
0,
0
],
[
1.3371135793936013,
0.9454820792058317,
2.3159486549999997
]
] | [
[
4.011340738180805,
0,
2.3159486550000006
],
[
1.3371135793936015,
3.7819283168233304,
2.315948655
],
[
0,
0,
4.631897309999999
]
] | [
3,
3,
49,
79
] | [
1,
1,
1
] | -0.476926 | 0 | 0 | 216 | 216 | [
"Li",
"In",
"Au"
] |
mp-570934 | mp-570934 | NdPt | # generated using pymatgen
data_NdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78941814
_cell_length_b 5.78941814
_cell_length_c 4.59936200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.58041372
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90503400
_cell_length_b 10.90046600
_cell_length_c 4.59936200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.5052306363918992,
3.4495214999999995,
1.4102948590161752
],
[
3.1710188007212574,
1.1498405,
3.0621264623584414
],
[
2.1595502355916927,
1.1498405,
0.2387250003136745
],
[
1.5166992015214635,
3.4495214999999995,
4.2336963210609415
]
] | [
[
3.676249437113156,
0,
-1.3169968186253849
],
[
7.396338206262034e-16,
4.599362,
2.8162969757099843e-16
],
[
0,
0,
5.78941814
]
] | [
60,
60,
78,
78
] | [
1,
1,
1
] | -1.135206 | 0 | 0.00627 | 63 | 63 | [
"Nd",
"Pt"
] |
mp-1111965 | mp-1111965 | Cs2RbIrF6 | # generated using pymatgen
data_Cs2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68170936
_cell_length_b 6.68170936
_cell_length_c 6.68170936
_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_Cs2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44936400
_cell_length_b 9.44936400
_cell_length_c 9.44936400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9288433488214187,
1.3638982117981977,
3.34085468
],
[
5.786530046464262,
4.091694635394588,
10.022564039999999
],
[
3.8576866976428406,
2.7277964235963923,
6.681709359999999
],
[
0,
0,
0
],
[
2.7634191466761697,
4.27532443503825,
4.7863... | [
[
5.7865300464642635,
0,
3.340854679999999
],
[
1.9288433488214196,
5.455592847192784,
3.34085468
],
[
0,
0,
6.681709359999999
]
] | [
55,
55,
37,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.537534 | 2.5533 | 0.001807 | 225 | 225 | [
"Cs",
"F",
"Ir",
"Rb"
] |
mp-557224 | mp-557224 | HgSeO3 | # generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37650200
_cell_length_b 4.63223300
_cell_length_c 7.49879072
_cell_angle_alpha 76.98302129
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63223300
_cell_length_b 10.37650200
_cell_length_c 7.49879072
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.01697871
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.1858734947964744,
2.9406382892209884,
1.7462303920739999
],
[
3.1290804940847203,
4.365458714739319,
8.630271607926002
],
[
3.973593494440597,
0.7124102127591657,
6.934481392074002
],
[
-1.0303864951523516,
6.593686791201143,
3.442020607926001
],
... | [
[
4.632233,
0,
2.8364246581773707e-16
],
[
-1.6890260007117541,
7.306097003960307,
4.591685026361938e-16
],
[
0,
0,
10.376502
]
] | [
80,
80,
80,
80,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.048977 | 2.5864 | 0 | 14 | 14 | [
"Hg",
"O",
"Se"
] |
mp-19860 | mp-19860 | CeTiGe | # generated using pymatgen
data_CeTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06242100
_cell_length_b 4.06242100
_cell_length_c 7.84513200
_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_CeTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06242100
_cell_length_b 4.06242100
_cell_length_c 7.84513200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2437577186097473e-16,
2.0312105,
2.7811463647920003
],
[
2.0312105,
0,
5.063985635208001
],
[
2.0312105,
2.0312105,
2.4875154372194945e-16
],
[
0,
0,
0
],
[
2.0312105,
0,
1.8111663991800002
],
[
-1.2437577186097473e-16,
2.0... | [
[
4.062421,
0,
2.4875154372194945e-16
],
[
-2.4875154372194945e-16,
4.062421,
2.4875154372194945e-16
],
[
0,
0,
7.845132
]
] | [
58,
58,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.576236 | 0 | 0.011706 | 129 | 129 | [
"Ce",
"Ge",
"Ti"
] |
mp-1185629 | mp-1185629 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75979630
_cell_length_b 5.75979630
_cell_length_c 5.27524500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000342
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75979630
_cell_length_b 5.75979630
_cell_length_c 5.27524500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.275245000000001,
1.6627099148405784,
2.87989824924759
],
[
5.275245000000001,
3.325419829681157,
1.9849517912600914e-7
],
[
2.6376225000000004,
1.6983883441932273,
0.980565102878144
],
[
0,
0,
0
],
[
2.6376225000000013,
3.289741400328507,
... | [
[
5.275245,
0,
3.2301559519840397e-16
],
[
1.9097397406062394e-15,
4.988129744521735,
-2.879897852257231
],
[
0,
0,
5.7597963000000005
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.031975 | 0 | 0.031232 | 189 | 189 | [
"In",
"Mg"
] |
mp-755459 | mp-755459 | Rb2O | # generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51904700
_cell_length_b 4.37091300
_cell_length_c 7.72825216
_cell_angle_alpha 57.47164502
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37091300
_cell_length_b 6.51904700
_cell_length_c 7.72825216
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.52835498
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.1320736154236566,
0.9723875695670006,
1.7084133762985447
],
[
2.2364552439904983,
5.5466594304329995,
4.666681685973885
],
[
4.316338045130735,
2.2871359304330006,
4.89596090743476
],
[
0.05219081428342036,
4.2319110695669995,
1.47913415483767
],
[... | [
[
4.368528859414156,
0,
-0.14434700563108874
],
[
-3.9917650210205773e-16,
6.519047,
3.9917650210205773e-16
],
[
0,
0,
6.519442067903519
]
] | [
37,
37,
37,
37,
8,
8
] | [
1,
1,
1
] | -1.115082 | 0.4129 | 0.018086 | 14 | 14 | [
"O",
"Rb"
] |
mp-10136 | mp-10136 | Ti2ReB2 | # generated using pymatgen
data_Ti2ReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94909500
_cell_length_b 5.94909500
_cell_length_c 3.17834700
_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_Ti2ReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94909500
_cell_length_b 5.94909500
_cell_length_c 3.17834700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5891734999999996,
4.877776023305,
4.045866476695
],
[
1.5891734999999998,
1.903228523305,
4.877776023305
],
[
1.5891735,
1.071318976695,
1.9032285233050001
],
[
1.5891734999999996,
4.045866476695,
1.0713189766950002
],
[
-1.8213850373933804e-16... | [
[
3.178347,
0,
1.9461762400647964e-16
],
[
-3.642770074786761e-16,
5.949095,
3.642770074786761e-16
],
[
0,
0,
5.949095
]
] | [
22,
22,
22,
22,
75,
75,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.831624 | 0 | 0 | 127 | 127 | [
"Ti",
"Re",
"B"
] |
mp-862618 | mp-862618 | LiErHg2 | # generated using pymatgen
data_LiErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00592003
_cell_length_b 5.00592003
_cell_length_c 5.00592003
_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_LiErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07944000
_cell_length_b 7.07944000
_cell_length_c 7.07944000
_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
],
[
2.8901692768622396,
2.0436582944463106,
5.0059200299999995
],
[
4.335253915293359,
3.065487441669465,
7.508880045
],
[
1.44508463843112,
1.0218291472231558,
2.502960015
]
] | [
[
4.33525391529336,
0,
2.5029600149999998
],
[
1.4450846384311187,
4.0873165888926195,
2.502960015
],
[
0,
0,
5.0059200299999995
]
] | [
3,
68,
80,
80
] | [
1,
1,
1
] | -0.431965 | 0 | 0 | 225 | 225 | [
"Er",
"Hg",
"Li"
] |
mp-573514 | mp-573514 | CsSb | # generated using pymatgen
data_CsSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55911500
_cell_length_b 7.78656700
_cell_length_c 13.49537600
_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_CsSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55911500
_cell_length_b 7.78656700
_cell_length_c 13.49537600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.481307941025,
6.965605881489,
7.873472265920001
],
[
6.243398120445,
2.619907265655,
9.673741928944
],
[
3.077807058975,
3.0723223814889997,
12.36959173408
],
[
2.463840620445,
1.2733762343450001,
3.8216340710560006
],
[
0.7017504410249997,
... | [
[
7.559115,
0,
4.628622994568373e-16
],
[
-4.767897176448204e-16,
7.786567,
4.767897176448204e-16
],
[
0,
0,
13.495376
]
] | [
55,
55,
55,
55,
55,
55,
55,
55,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.534668 | 0.5564 | 0 | 19 | 19 | [
"Cs",
"Sb"
] |
mp-1173014 | mp-1173014 | Li5GeP3 | # generated using pymatgen
data_Li5GeP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13660131
_cell_length_b 7.13660131
_cell_length_c 8.34013085
_cell_angle_alpha 73.14344175
_cell_angle_beta 73.14344175
_cell_angle_gamma 48.49003769
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5GeP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.01427399
_cell_length_b 5.86114200
_cell_length_c 8.34013085
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.54367132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4524876954993866,
2.065276842160698,
0.030990417674117223
],
[
1.4536394099016388,
2.034226773466369,
4.137819677706009
],
[
-1.478083302596759,
4.104019540579232,
2.0696272488831973
],
[
-1.4769315881945069,
4.135069609273562,
6.302928838851305
],
... | [
[
5.861141996192291,
0,
3.5889143924925088e-16
],
[
-2.930570998096147,
6.169296382739931,
-2.069447758442686
],
[
0,
0,
8.34013085
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.515743 | 0 | 0.0264 | 15 | 15 | [
"Ge",
"Li",
"P"
] |
mp-27487 | mp-27487 | Li2ThN2 | # generated using pymatgen
data_Li2ThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69915457
_cell_length_b 3.69915457
_cell_length_c 5.54453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001028
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2ThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69915457
_cell_length_b 3.69915457
_cell_length_c 5.54453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8495769976087053,
1.0678539986902418,
3.306889987574001
],
[
-2.1091106621249397e-16,
2.135707997380484,
2.237648012426001
],
[
0,
0,
0
],
[
1.8495769976087053,
1.0678539986902418,
1.2594085394720016
],
[
-2.1091106621249397e-16,
2.13570799... | [
[
3.69915399521741,
0,
1.0478850424147082e-15
],
[
-1.8495769976087055,
3.2035619960707256,
2.265078901850902e-16
],
[
0,
0,
5.544538
]
] | [
3,
3,
90,
7,
7
] | [
1,
1,
1
] | -1.207741 | 2.2803 | 0 | 164 | 164 | [
"Li",
"N",
"Th"
] |
mp-761283 | mp-761283 | Li5V5O9F | # generated using pymatgen
data_Li5V5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20393100
_cell_length_b 5.26314353
_cell_length_c 7.95779111
_cell_angle_alpha 70.77056982
_cell_angle_beta 70.96197000
_cell_angle_gamma 80.58575410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5V5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20393100
_cell_length_b 5.26314353
_cell_length_c 7.95779111
_cell_angle_alpha 70.77056982
_cell_angle_beta 70.96197000
_cell_angle_gamma 80.58575410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.624491288944556,
1.5062535840445095,
8.650874168807373
],
[
2.765876075204166,
4.353281709154924,
7.905918838470544
],
[
2.6668416893887867,
2.5381157261317737,
5.5947230262996115
],
[
2.478572110706797,
0.49417056449279667,
3.4352327921813957
],
[... | [
[
4.919287797065211,
0,
1.697499756231589
],
[
0.3125595031444278,
4.959659612726035,
1.7334251931563718
],
[
0,
0,
7.95779111
]
] | [
3,
3,
3,
3,
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.4654 | 1.0925 | 0.057432 | 1 | 1 | [
"F",
"Li",
"O",
"V"
] |
mp-977572 | mp-977572 | Hf2MnRh | # generated using pymatgen
data_Hf2MnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54287257
_cell_length_b 4.54287257
_cell_length_c 4.54287257
_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_Hf2MnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42459200
_cell_length_b 6.42459200
_cell_length_c 6.42459200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9342430517755003,
2.7819299407465135,
6.814308854999999
],
[
1.3114143505918334,
0.9273099802488378,
2.2714362849999987
],
[
2.622828701183667,
1.854619960497676,
4.542872569999999
],
[
0,
0,
0
]
] | [
[
3.9342430517755007,
0,
2.2714362849999996
],
[
1.3114143505918325,
3.7092399209953513,
2.271436285
],
[
0,
0,
4.542872569999999
]
] | [
72,
72,
25,
45
] | [
1,
1,
1
] | -0.548043 | 0 | 0 | 225 | 225 | [
"Hf",
"Mn",
"Rh"
] |
mp-865604 | mp-865604 | Li5Mg | # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27295973
_cell_length_b 5.27295973
_cell_length_c 4.98597600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27295973
_cell_length_b 5.27295973
_cell_length_c 4.98597600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.196238329658163e-32,
1.5548506677721836e-16,
3.5076255419933
],
[
2.4929880000000013,
3.0443448238427946,
-1.8065505412488154e-7
],
[
4.985976000000001,
1.5288243053614938,
0.8826670032810923
],
[
2.4929880000000004,
1.5221724119213973,
2.6364797746724... | [
[
4.985976,
0,
3.0530297745127616e-16
],
[
1.74832249519572e-15,
4.566517235764191,
-2.636480135982581
],
[
0,
0,
5.27295973
]
] | [
3,
3,
3,
3,
3,
12
] | [
1,
1,
1
] | -0.021587 | 0 | 0.00098 | 189 | 189 | [
"Li",
"Mg"
] |
mp-9886 | mp-9886 | La(PRu)2 | # generated using pymatgen
data_La(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14790314
_cell_length_b 6.14790314
_cell_length_c 6.14790314
_cell_angle_alpha 141.50290526
_cell_angle_beta 141.50290526
_cell_angle_gamma 55.57830146
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05351800
_cell_length_b 4.05351800
_cell_length_c 10.87772199
_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
],
[
2.1597143364636544,
2.4412674925247084,
0.0370727296912565
],
[
1.200579069120856,
1.3570936693643818,
3.4382105294201035
],
[
2.753531209161316,
0.9495902904722726,
1.737641629320585
],
[
0.6067621964231941,
2.8487708714168183,
... | [
[
3.8269157155303772,
0,
-1.3363099409145105
],
[
-0.46662230994586695,
3.798361161889091,
-1.3363099399741296
],
[
0,
0,
6.14790314
]
] | [
57,
15,
15,
44,
44
] | [
1,
1,
1
] | -1.04764 | 0 | 0 | 139 | 139 | [
"La",
"P",
"Ru"
] |
mp-1215397 | mp-1215397 | Zr4FeSe8 | # generated using pymatgen
data_Zr4FeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31357174
_cell_length_b 7.31357174
_cell_length_c 9.03920754
_cell_angle_alpha 53.54459267
_cell_angle_beta 53.54459267
_cell_angle_gamma 61.92547356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr4FeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54280600
_cell_length_b 7.52538000
_cell_length_c 9.03920754
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.86324017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.309103787115035,
1.4518949834652173,
-1.8500710057912537
],
[
-1.3015043702645142,
4.329806056540584,
5.612845949375562
],
[
4.3073706741135345,
1.4855676103222104,
1.8585050847086622
],
[
-1.2997712572630156,
4.296133429683591,
1.904269858875645
],
... | [
[
7.069178114299423,
0,
-1.874847296298207
],
[
-4.061578697448903,
5.781701040005802,
-1.8878143882680143
],
[
0,
0,
7.52543662815053
]
] | [
40,
40,
40,
40,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.466089 | 0 | 0.051044 | 12 | 12 | [
"Fe",
"Se",
"Zr"
] |
mp-574266 | mp-574266 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04507127
_cell_length_b 8.04507127
_cell_length_c 8.04507127
_cell_angle_alpha 96.71436636
_cell_angle_beta 96.71436636
_cell_angle_gamma 140.01034399
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69165599
_cell_length_b 10.69165599
_cell_length_c 5.50178800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.487341636112515,
7.116861062751669,
8.019782157262934
],
[
3.9522585720651526,
1.5581377999333481,
9.011448981834913
],
[
6.234185984734849,
6.002004655553325,
2.740135563592844
],
[
0.8366972393814157,
0.4432813927350056,
1.9625285040159621
],
[
... | [
[
5.17015942083104,
0,
1.881255625241351
],
[
2.585079710236216,
7.560142455486674,
0.9406278125554334
],
[
0,
0,
8.04507127
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.148318 | 0 | 0 | 88 | 88 | [
"Ga",
"Mg"
] |
mp-20549 | mp-20549 | CaPb3 | # generated using pymatgen
data_CaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96269300
_cell_length_b 4.96269300
_cell_length_c 4.96269300
_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_CaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96269300
_cell_length_b 4.96269300
_cell_length_c 4.96269300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.519386524400244e-16,
2.4813465,
2.4813465
],
[
2.4813465,
2.4813465,
3.038773048800488e-16
],
[
2.4813465,
0,
2.4813465
]
] | [
[
4.962693,
0,
3.038773048800488e-16
],
[
-3.038773048800488e-16,
4.962693,
3.038773048800488e-16
],
[
0,
0,
4.962693
]
] | [
20,
82,
82,
82
] | [
1,
1,
1
] | -0.290333 | 0 | 0 | 221 | 221 | [
"Ca",
"Pb"
] |
mp-1114517 | mp-1114517 | Rb2TlHgI6 | # generated using pymatgen
data_Rb2TlHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69281439
_cell_length_b 8.69281439
_cell_length_c 8.69281439
_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_Rb2TlHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29349601
_cell_length_b 12.29349601
_cell_length_c 12.29349601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5093993640409735,
1.7744133070185861,
4.346407195
],
[
7.5281980921229295,
5.3232399210557535,
13.039221585
],
[
0,
0,
0
],
[
5.018798728081952,
3.5488266140371683,
8.692814389999999
],
[
3.785925801729892,
5.292372227166859,
6.55741584... | [
[
7.5281980921229295,
0,
4.346407194999999
],
[
2.5093993640409753,
7.097653228074338,
4.346407194999999
],
[
0,
0,
8.69281439
]
] | [
37,
37,
81,
80,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.991524 | 0 | 0.076133 | 225 | 225 | [
"Hg",
"I",
"Rb",
"Tl"
] |
mp-972364 | mp-972364 | Yb | # generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70452293
_cell_length_b 9.70452293
_cell_length_c 9.70452294
_cell_angle_alpha 23.05683537
_cell_angle_beta 23.05683537
_cell_angle_gamma 23.05683423
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb
_... | # generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87897410
_cell_length_b 3.87897410
_cell_length_c 28.32773495
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
0,
0,
0
],
[
1.250426508420688,
0.7419610573716806,
3.574045757356749
],
[
4.371590380745056,
2.5939547821887854,
7.680933714663738
]
] | [
[
3.8007186062577643,
0,
0.7752282660102445
],
[
1.8212982829079798,
3.335915839560466,
0.7752282660102446
],
[
0,
0,
9.70452294
]
] | [
70,
70,
70
] | [
1,
1,
1
] | 0 | 0 | 0 | 166 | 166 | [
"Yb"
] |
mp-973966 | mp-973966 | LiIn(IO3)4 | # generated using pymatgen
data_LiIn(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97804900
_cell_length_b 6.59234209
_cell_length_c 8.69573854
_cell_angle_alpha 84.86997899
_cell_angle_beta 89.19318945
_cell_angle_gamma 89.32749808
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiIn(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97804900
_cell_length_b 6.59234209
_cell_length_c 8.69573854
_cell_angle_alpha 84.86997899
_cell_angle_beta 89.19318945
_cell_angle_gamma 89.32749808
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4887777314145088,
0,
4.382917311535857
],
[
2.5233185379904612,
3.282786030586112,
4.677648321044786
],
[
2.6446431964557844,
5.2821471657984,
1.8686133345497304
],
[
0.07168234033264254,
1.8549645088709272,
2.245312752102568
],
[
4.97495473564... | [
[
4.9775554628290175,
0,
0.07009608307171214
],
[
0.06908161315190454,
6.565572061172224,
0.5894620190178584
],
[
0,
0,
8.69573854
]
] | [
3,
49,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.148115 | 3.1129 | 0 | 2 | 2 | [
"Li",
"In",
"I",
"O"
] |
mp-27180 | mp-27180 | NdSBr | # generated using pymatgen
data_NdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10602400
_cell_length_b 7.00377900
_cell_length_c 7.10286370
_cell_angle_alpha 79.87955605
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00377900
_cell_length_b 7.10602400
_cell_length_c 7.10286370
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.12044395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.567624512626757,
2.228174304105347,
6.865321649048
],
[
4.689942986048183,
4.764172700389573,
3.312309649048
],
[
1.1880534860481824,
4.764172700389573,
0.2407023509520007
],
[
1.0657350126267588,
2.2281743041053463,
3.7937143509520004
],
[
6.3... | [
[
7.003779,
0,
4.288577767142725e-16
],
[
-1.2481010013250593,
6.99234700449492,
4.3492496474924633e-16
],
[
0,
0,
7.106024
]
] | [
60,
60,
60,
60,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.357687 | 2.8933 | 0 | 14 | 14 | [
"Br",
"Nd",
"S"
] |
mp-1224020 | mp-1224020 | In3AsSe3 | # generated using pymatgen
data_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23322768
_cell_length_b 7.42222547
_cell_length_c 7.41973627
_cell_angle_alpha 98.41684669
_cell_angle_beta 106.57487303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.22285937
_cell_length_b 4.23322768
_cell_length_c 7.42222547
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.78457275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0447276362837975e-10,
3.4617443875770944,
5.0058581186016715
],
[
2.1166117233977877,
0.13220388350490986,
3.604444103088617
],
[
2.1166138402982244,
3.3907052692703785,
1.3552294787185897
],
[
0.0000021170072459950894,
4.472885173899032,
2.55579493119... | [
[
4.23322768,
0,
2.592104364186988e-16
],
[
-2.1166138393818614,
7.028009329908589,
-1.0860557214105155
],
[
0,
0,
7.422225470000001
]
] | [
49,
49,
49,
33,
34,
34,
34
] | [
1,
1,
1
] | -0.625942 | 0 | 0.013431 | 8 | 8 | [
"As",
"In",
"Se"
] |
mp-753667 | mp-753667 | Li2VF6 | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94685963
_cell_length_b 4.94685963
_cell_length_c 4.50472200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999503
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94685963
_cell_length_b 4.94685963
_cell_length_c 4.50472200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.252361000000001,
2.856070882058705,
-2.47743761375094e-7
],
[
2.2523610000000005,
1.4280354410293525,
2.47342969112812
],
[
0,
0,
0
],
[
3.3904429755240004,
1.08358191592842e-16,
3.39788904893514
],
[
1.114279024476001,
2.9426583829900785,
... | [
[
4.504722,
0,
2.7583466891743315e-16
],
[
1.640199537144996e-15,
4.284106323088057,
-2.473430186615642
],
[
0,
0,
4.9468596300000005
]
] | [
3,
3,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.130174 | 1.9324 | 0.020926 | 162 | 162 | [
"F",
"Li",
"V"
] |
mp-628 | mp-628 | Zr2Co | # generated using pymatgen
data_Zr2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27792884
_cell_length_b 5.27792884
_cell_length_c 5.27792884
_cell_angle_alpha 105.95942992
_cell_angle_beta 105.95942992
_cell_angle_gamma 116.74924857
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35565800
_cell_length_b 6.35565800
_cell_length_c 5.53510200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.1647082016001316,
0.7197101521163253,
1.913363642721687
],
[
1.0240209137868514,
3.454361625109147,
0.46216208817049775
],
[
-1.0654958476988763,
2.806746040729061,
3.23300289365894
],
[
3.2542249630858597,
1.3673257364964113,
-0.857477162766755
],
... | [
[
5.074499668767707,
0,
-1.4512015545626666
],
[
-2.8857705533807234,
4.174071777225472,
-1.4512015545451489
],
[
0,
0,
5.27792884
]
] | [
40,
40,
40,
40,
27,
27
] | [
1,
1,
1
] | -0.257295 | 0 | 0 | 140 | 140 | [
"Zr",
"Co"
] |
mp-1239332 | mp-1239332 | CaV2O5 | # generated using pymatgen
data_CaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81784000
_cell_length_b 5.89916050
_cell_length_c 11.32365800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.88027153
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81784000
_cell_length_b 11.16353400
_cell_length_c 11.32365800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9089227020030493,
4.427518984781617,
8.492743500000001
],
[
2.0675664327932934e-7,
1.1542535981762616,
2.8309145
],
[
-0.0000034129193271785273,
2.260537490744289,
6.75008915209
],
[
1.90892632167902,
3.32123509221359,
4.573557524252
],
[
1.908... | [
[
3.81784,
0,
2.3377527678283653e-16
],
[
-1.9089190001613072,
5.581767001190878,
3.61219401199075e-16
],
[
0,
0,
11.323658
]
] | [
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.758699 | 2.165 | 0.042776 | 63 | 63 | [
"Ca",
"O",
"V"
] |
mp-1225424 | mp-1225424 | Dy4CrS7 | # generated using pymatgen
data_Dy4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81079600
_cell_length_b 6.52366248
_cell_length_c 11.34066052
_cell_angle_alpha 104.89448816
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.01778243
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47840224
_cell_length_b 3.81079600
_cell_length_c 11.34066052
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.59042985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0000019063000406650477,
3.684639633414192,
1.3462422542337602
],
[
1.9053980005708955,
2.331982697297993,
8.436499138995991
],
[
2.9481418079927936e-12,
0.012043328845957064,
0.08311214695249283
],
[
1.9053999065398397,
4.664163712885366,
5.07896219927... | [
[
3.810796,
0,
2.3334395618017683e-16
],
[
-1.905397998528771,
6.009645132713105,
-1.6768410741053714
],
[
0,
0,
11.34066052
]
] | [
66,
66,
66,
66,
24,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.058239 | 0 | 0.057787 | 8 | 8 | [
"Cr",
"Dy",
"S"
] |
mp-11693 | mp-11693 | TePt | # generated using pymatgen
data_TePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24726255
_cell_length_b 7.24726255
_cell_length_c 7.24726272
_cell_angle_alpha 32.18744168
_cell_angle_beta 32.18744168
_cell_angle_gamma 32.18744169
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te... | # generated using pymatgen
data_TePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01801802
_cell_length_b 4.01801802
_cell_length_c 20.59786229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.0902596574855465,
3.1020758461067923,
4.098913042762024
],
[
0.5398859196861482,
0.3290140746845206,
5.376014394863861
],
[
3.5502177870338874,
2.1635526646231407,
2.1894460785718266
],
[
2.0799277901378073,
1.2675372561681721,
7.285481359054058
]
] | [
[
3.860550022095464,
0,
1.1138323588129415
],
[
1.7695955550762303,
3.431089920791313,
1.1138323588129417
],
[
0,
0,
7.24726272
]
] | [
52,
52,
78,
78
] | [
1,
1,
1
] | -0.556263 | 0 | 0 | 166 | 166 | [
"Te",
"Pt"
] |
mp-559354 | mp-559354 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04094934
_cell_length_b 4.04094934
_cell_length_c 15.95675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.47144013
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69120600
_cell_length_b 5.73822800
_cell_length_c 15.95675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8485942943472236,
1.8334459593018844,
11.96756775
],
[
2.225604339091069,
2.2073665892992373,
3.9891892500000004
],
[
2.0370993167191465,
2.020406274300561,
7.978378499999999
],
[
2.0370993167191465,
2.020406274300561,
15.956757
],
[
0.10304870... | [
[
4.04094934,
0,
2.4743678373738046e-16
],
[
0.03324929343829262,
4.040812548601122,
2.4743678373738046e-16
],
[
0,
0,
15.956757
]
] | [
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.809494 | 1.8833 | 0.036024 | 63 | 63 | [
"Na",
"Nb",
"O"
] |
mp-643257 | mp-643257 | K2H4Pd | # generated using pymatgen
data_K2H4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67789081
_cell_length_b 5.67789081
_cell_length_c 5.67789081
_cell_angle_alpha 117.41489851
_cell_angle_beta 117.41489851
_cell_angle_gamma 94.53906266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2H4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89828400
_cell_length_b 5.89828400
_cell_length_c 7.70547000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7256003508386035,
1.1709067839316105,
2.8389454050784995
],
[
0.136561850851589,
3.512720351794831,
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],
[
0.4869019986424472,
3.7504472143228975,
2.6142774349542828
],
[
1.3752602030477445,
0.9331799214035436,
-0.0000026142122583628... | [
[
5.040239201664222,
0,
-2.614274820428027
],
[
-3.1780769999740293,
4.683627135726441,
-0.4493411688299497
],
[
0,
0,
5.67789081
]
] | [
19,
19,
1,
1,
1,
1,
46
] | [
1,
1,
1
] | -0.39013 | 2.7306 | 0 | 139 | 139 | [
"K",
"H",
"Pd"
] |
mp-1288227 | mp-1288227 | LiV2O4 | # generated using pymatgen
data_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98231651
_cell_length_b 5.97096481
_cell_length_c 6.00541449
_cell_angle_alpha 59.70294538
_cell_angle_beta 59.65178406
_cell_angle_gamma 60.82966069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00541449
_cell_length_b 6.05144024
_cell_length_c 8.35719408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9236666559912909,
4.290020307759152,
1.4211687151686467
],
[
0.8733670231919484,
0.6147385684937224,
1.494664426286094
],
[
-1.6940798222598177,
2.452386795272109,
-0.05690495918341892
],
[
2.5925967648104797,
1.0651252584462475e-16,
-1.470663987128775... | [
[
5.1852039000287595,
0,
-2.9413338569252683
],
[
-3.3881632386009595,
4.904763781016655,
-0.11380380809151228
],
[
0,
0,
5.97096481
]
] | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.507836 | 0.6926 | 0.009948 | 74 | 74 | [
"Li",
"O",
"V"
] |
mp-1184450 | mp-1184450 | GaPb3 | # generated using pymatgen
data_GaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81650432
_cell_length_b 6.81650432
_cell_length_c 5.81642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000312
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81650432
_cell_length_b 6.81650432
_cell_length_c 5.81642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4541050000000009,
3.9355104803549814,
2.1430536562345533e-7
],
[
4.362315000000001,
1.9677552401774914,
3.408252267152683
],
[
4.3623150000000015,
4.900088357048065,
-1.6706976759839658
],
[
4.362315000000001,
2.0063547269688122,
1.0925459018952733e-7
... | [
[
5.81642,
0,
3.561530067748324e-16
],
[
2.2601058359079062e-15,
5.903265720532471,
-3.408251838541951
],
[
0,
0,
6.81650432
]
] | [
31,
31,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.078818 | 0 | 0.078818 | 194 | 194 | [
"Ga",
"Pb"
] |
mp-1104668 | mp-1104668 | Eu3As4 | # generated using pymatgen
data_Eu3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.44118687
_cell_length_b 9.22616407
_cell_length_c 7.92801408
_cell_angle_alpha 83.29725743
_cell_angle_beta 53.21493849
_cell_angle_gamma 43.48780409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84375800
_cell_length_b 14.73988200
_cell_length_c 17.50254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.555763653328712,
3.684970500564829,
6.468043568979118
],
[
0.012798706064227375,
8.182278189583123e-16,
0.004273239264798453
],
[
1.6958368675309703,
3.6519531648797696,
8.252671888961933
],
[
3.5422844075571356,
3.7179952061908925,
2.722408326633403
... | [
[
5.542964947694956,
0,
1.8506882913804772
],
[
2.7714824729865346,
7.369941001129658,
0.9253441473290456
],
[
0,
0,
9.22616407502888
]
] | [
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.008045 | 0 | 0.011198 | 43 | 43 | [
"As",
"Eu"
] |
mp-1185667 | mp-1185667 | Na3Ge | # generated using pymatgen
data_Na3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25088303
_cell_length_b 5.25088303
_cell_length_c 5.25088303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Na3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42587000
_cell_length_b 7.42587000
_cell_length_c 7.42587000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
4.547398096280605,
3.2154960306348115,
7.876324544999999
],
[
1.51579936542687,
1.0718320102116032,
2.625441515000001
],
[
3.0315987308537373,
2.143664020423207,
5.25088303
],
[
0,
0,
0
]
] | [
[
4.547398096280605,
0,
2.625441515
],
[
1.5157993654268684,
4.2873280408464165,
2.625441515
],
[
0,
0,
5.250883029999999
]
] | [
11,
11,
11,
32
] | [
1,
1,
1
] | 0.00118 | 0 | 0.078521 | 225 | 225 | [
"Ge",
"Na"
] |
mp-1224187 | mp-1224187 | InCuTeSe | # generated using pymatgen
data_InCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47533619
_cell_length_b 7.47533619
_cell_length_c 7.47533619
_cell_angle_alpha 131.96899121
_cell_angle_beta 131.70652060
_cell_angle_gamma 70.48560753
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_InCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08468200
_cell_length_b 6.11594600
_cell_length_c 12.21042400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.1305233429411,
3.373416063571157,
1.7952189092307165
],
[
2.5343417809735667,
4.8291002241140815,
-1.7872542772121423
],
[
1.9042851050603802,
0.6335623580608076,
4.2739814126542
],
[
0.31733660291117727,
2.1006097378342723,
0.7122309246853248
],
[... | [
[
5.557963691556841,
0,
-2.4763672206164555
],
[
-1.11472027561373,
5.468344191790159,
-2.5018804847044946
],
[
0,
0,
7.47533619
]
] | [
49,
49,
29,
29,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.55785 | 0.1641 | 0.017027 | 24 | 24 | [
"Cu",
"In",
"Se",
"Te"
] |
mp-1187403 | mp-1187403 | ThAu3 | # generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00257542
_cell_length_b 5.00257542
_cell_length_c 5.00257542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07471001
_cell_length_b 7.07471001
_cell_length_c 7.07471001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
4.332357398067609,
3.0634392946973126,
7.50386313
],
[
1.4441191326892033,
1.0211464315657717,
2.501287710000001
],
[
2.888238265378406,
2.0422928631315416,
5.002575419999999
]
] | [
[
4.332357398067608,
0,
2.5012877099999997
],
[
1.4441191326892038,
4.084585726263083,
2.5012877099999997
],
[
0,
0,
5.00257542
]
] | [
90,
79,
79,
79
] | [
1,
1,
1
] | -0.619398 | 0 | 0.031077 | 225 | 225 | [
"Au",
"Th"
] |
mp-1217732 | mp-1217732 | Tb2CuGe4 | # generated using pymatgen
data_Tb2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05683400
_cell_length_b 4.08102500
_cell_length_c 8.69375467
_cell_angle_alpha 76.42545863
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08102500
_cell_length_b 16.90179599
_cell_length_c 4.05683400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0142085,
0.4221825156282265,
1.7484840623085323
],
[
3.0426255,
3.552167829077261,
6.017749446201142
],
[
1.0142084999999998,
1.2786509348288446,
5.295613827364799
],
[
1.0142084999999996,
1.8290873122187248,
7.575259815085014
],
[
3.0426255,
... | [
[
4.056834,
0,
2.484094386386077e-16
],
[
-2.4291011643163854e-16,
3.9670232527576443,
-0.9578577987912166
],
[
0,
0,
8.693754435524864
]
] | [
65,
65,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.589391 | 0 | 0.006405 | 38 | 38 | [
"Cu",
"Ge",
"Tb"
] |
mp-26210 | mp-26210 | BiP2O7 | # generated using pymatgen
data_BiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81903600
_cell_length_b 5.20353300
_cell_length_c 7.35514703
_cell_angle_alpha 70.39783861
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20353300
_cell_length_b 8.81903600
_cell_length_c 7.35514703
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.60216139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4499855775348025,
1.9844237292673452,
8.36988249652
],
[
-0.7140095768895406,
4.9444542670501885,
3.9603644965200004
],
[
0.9273236573980342,
0.5587516505010423,
6.455578447180001
],
[
1.8086523432472272,
6.370126345816491,
2.046060447180001
],
[
... | [
[
5.203533,
0,
3.1862450163538125e-16
],
[
-2.467556999354738,
6.928877996317533,
4.503728633773831e-16
],
[
0,
0,
8.819036
]
] | [
83,
83,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.304641 | 0 | 0.044559 | 4 | 4 | [
"Bi",
"O",
"P"
] |
mp-975802 | mp-975802 | PrSb3 | # generated using pymatgen
data_PrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84798000
_cell_length_b 4.84798000
_cell_length_c 4.84798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84798000
_cell_length_b 4.84798000
_cell_length_c 4.84798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.4842657973325963e-16,
2.42399,
2.42399
],
[
2.42399,
0,
2.42399
],
[
2.42399,
2.42399,
2.9685315946651926e-16
]
] | [
[
4.84798,
0,
2.9685315946651926e-16
],
[
-2.9685315946651926e-16,
4.84798,
2.9685315946651926e-16
],
[
0,
0,
4.84798
]
] | [
59,
51,
51,
51
] | [
1,
1,
1
] | -0.629648 | 0 | 0.071255 | 221 | 221 | [
"Pr",
"Sb"
] |
mp-505168 | mp-505168 | DyCu(WO4)2 | # generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13576200
_cell_length_b 6.07238940
_cell_length_c 6.12612906
_cell_angle_alpha 108.84668161
_cell_angle_beta 91.61963378
_cell_angle_gamma 113.99154877
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13576200
_cell_length_b 6.07238940
_cell_length_c 6.12612906
_cell_angle_alpha 108.84668161
_cell_angle_beta 91.61963378
_cell_angle_gamma 113.99154877
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.2627485686812323,
2.581079255006693,
-0.9808028282869496
],
[
1.3041065328871795,
2.581079255006693,
2.0096826571256647
],
[
3.815235662535555,
0.05713477038882815,
1.891727544186941
],
[
-1.207022596761196,
5.105023739624558,
2.1276377700643883
],
... | [
[
5.133710203136824,
0,
-0.1451580891747718
],
[
-2.5254971373624646,
5.162158510013386,
-1.9616056565738993
],
[
0,
0,
6.12612906
]
] | [
66,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.380791 | 1.4724 | 0.035001 | 2 | 2 | [
"Cu",
"Dy",
"O",
"W"
] |
mp-758954 | mp-758954 | LiNi3O3F | # generated using pymatgen
data_LiNi3O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96236100
_cell_length_b 2.96236100
_cell_length_c 8.52389500
_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_LiNi3O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96236100
_cell_length_b 2.96236100
_cell_length_c 8.52389500
_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,
4.2619475
],
[
1.4811805,
1.4811805,
6.430596865899999
],
[
0,
0,
0
],
[
1.4811805,
1.4811805,
2.0932981341
],
[
0,
0,
6.39280191547
],
[
1.4811805,
1.4811805,
1.8139229582844763e-16
],
[
0,
0,
2.1310... | [
[
2.962361,
0,
1.8139229582844763e-16
],
[
-1.8139229582844763e-16,
2.962361,
1.8139229582844763e-16
],
[
0,
0,
8.523895
]
] | [
3,
28,
28,
28,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.635039 | 2.1997 | 0.070011 | 123 | 123 | [
"F",
"Li",
"Ni",
"O"
] |
mp-1205746 | mp-1205746 | Cs3UF6 | # generated using pymatgen
data_Cs3UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38697730
_cell_length_b 7.38697730
_cell_length_c 7.38697730
_cell_angle_alpha 118.56754038
_cell_angle_beta 118.56754038
_cell_angle_gamma 92.49953276
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54633600
_cell_length_b 7.54633600
_cell_length_c 10.21642601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09570261600821062,
4.552488528606152,
-0.16107762087798047
],
[
2.194448391127596,
1.5174961762020514,
3.693488649994581
],
[
4.388896782255193,
3.0349923524041014,
-1.0837997166390778e-11
],
[
0,
0,
0
],
[
0.37471346792630644,
6.0699847048... | [
[
6.4876425573745795,
0,
-3.5324110291382764
],
[
-4.197491550238772,
6.069984704808203,
-0.3221552417451229
],
[
0,
0,
7.3869773
]
] | [
55,
55,
55,
92,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.208266 | 0 | 0 | 139 | 139 | [
"Cs",
"F",
"U"
] |
mp-1210884 | mp-1210884 | Li2Ce2Si3 | # generated using pymatgen
data_Li2Ce2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42614926
_cell_length_b 9.42614926
_cell_length_c 6.73918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.98344483
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Ce2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40363000
_cell_length_b 18.33077201
_cell_length_c 6.73918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4711553416731395,
3.77658929774,
5.023056771318235
],
[
0.8106534493628982,
2.9625907022600004,
3.3744668725189806
],
[
0.8106534493628978,
0.40699929774000004,
3.3744668725189806
],
[
3.47115534167314,
6.33218070226,
5.0230567713182355
],
[
2.... | [
[
4.281808791036037,
0,
-1.0286256161627847
],
[
1.0837427998247794e-15,
6.73918,
4.12655760793893e-16
],
[
0,
0,
9.42614926
]
] | [
3,
3,
3,
3,
58,
58,
58,
58,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.530079 | 0 | 0 | 63 | 63 | [
"Ce",
"Li",
"Si"
] |
mp-999319 | mp-999319 | NdTlTe2 | # generated using pymatgen
data_NdTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64157178
_cell_length_b 8.64157178
_cell_length_c 8.64157103
_cell_angle_alpha 30.71527708
_cell_angle_beta 30.71527708
_cell_angle_gamma 30.71527843
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57732381
_cell_length_b 4.57732381
_cell_length_c 24.68268925
_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
],
[
3.227167755272093,
1.9569622461375418,
5.533058050607709
],
[
4.773052107738042,
2.8943902152068395,
8.546080338260593
],
[
1.6812834028061445,
1.0195342770682443,
2.5200357629548216
]
] | [
[
4.413874342356469,
0,
1.2122725356077066
],
[
2.0404611681877167,
3.9139244922750835,
1.2122725356077066
],
[
0,
0,
8.64157103
]
] | [
60,
81,
52,
52
] | [
1,
1,
1
] | -1.284704 | 0.8556 | 0 | 166 | 166 | [
"Nd",
"Te",
"Tl"
] |
mp-975780 | mp-975780 | Li2TlSn | # generated using pymatgen
data_Li2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478113
_cell_length_b 4.90478113
_cell_length_c 4.90478113
_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_Li2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93640799
_cell_length_b 6.93640799
_cell_length_c 6.93640799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.247665058582544,
3.0035527671328714,
7.357171694999999
],
[
1.4158883528608477,
1.0011842557109563,
2.452390564999999
],
[
0,
0,
0
],
[
2.831776705721696,
2.0023685114219143,
4.904781129999999
]
] | [
[
4.247665058582545,
0,
2.452390565
],
[
1.4158883528608475,
4.004737022843829,
2.452390565
],
[
0,
0,
4.904781129999999
]
] | [
3,
3,
81,
50
] | [
1,
1,
1
] | -0.282669 | 0 | 0.004117 | 225 | 225 | [
"Li",
"Sn",
"Tl"
] |
mp-1218985 | mp-1218985 | SmGdB12 | # generated using pymatgen
data_SmGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82479800
_cell_length_b 5.82479800
_cell_length_c 4.11891900
_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_SmGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82479800
_cell_length_b 5.82479800
_cell_length_c 4.11891900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.783330056594976e-16,
2.912399,
2.912399
],
[
0,
0,
0
],
[
0.821036481027,
1.594756137665809e-33,
2.912399
],
[
0.8210364810269998,
2.912399,
2.2860699058314376e-16
],
[
2.0594595,
0.875659357734,
3.788710735110001
],
[
2.059459... | [
[
4.118919,
0,
2.5221104846486087e-16
],
[
-3.5666601131899527e-16,
5.824798,
3.5666601131899527e-16
],
[
0,
0,
5.824798
]
] | [
62,
64,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.457496 | 0 | 0 | 123 | 123 | [
"B",
"Gd",
"Sm"
] |
mp-555162 | mp-555162 | Ba2CoF6 | # generated using pymatgen
data_Ba2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99130766
_cell_length_b 8.99130766
_cell_length_c 8.99130766
_cell_angle_alpha 153.54123193
_cell_angle_beta 153.54123193
_cell_angle_gamma 37.76675989
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11532400
_cell_length_b 4.11532400
_cell_length_c 17.01477800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5818302841435155,
0.6149260473283741,
2.4749361395334546
],
[
3.202874813972137,
3.385061250881329,
4.632786587981536
],
[
1.892352549057826,
1.9999936491048511,
-0.9417924662425051
],
[
2.347077297186226,
2.480584123010151,
0.9924738367566464
],
[... | [
[
4.006110156569368,
0,
-0.9417924660247304
],
[
-0.221405058453716,
3.9999872982097027,
-0.9417924664602798
],
[
0,
0,
8.99130766
]
] | [
56,
56,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.503995 | 2.511 | 0.055865 | 139 | 139 | [
"Ba",
"Co",
"F"
] |
mp-754237 | mp-754237 | LiTmO2 | # generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98978086
_cell_length_b 5.98978086
_cell_length_c 5.98978086
_cell_angle_alpha 136.93119237
_cell_angle_beta 136.93119237
_cell_angle_gamma 62.54393566
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39721600
_cell_length_b 4.39721600
_cell_length_c 10.23908599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5448889261511345,
3.030290292453069,
1.3808490340542043
],
[
1.7266854785130827,
2.0201935283020456,
4.375739463820918
],
[
0,
0,
0
],
[
2.9084820308750317,
1.0100967641510228,
1.3808490335876331
],
[
2.6855968056343666,
3.1421039638575303,... | [
[
4.09027858323698,
0,
-1.6140413966456517
],
[
-0.6369076262108138,
4.040387056604092,
-1.6140413957125093
],
[
0,
0,
5.989780859999999
]
] | [
3,
3,
69,
69,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.350737 | 4.3153 | 0 | 141 | 141 | [
"Li",
"O",
"Tm"
] |
mp-27902 | mp-27902 | BiSe | # generated using pymatgen
data_BiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25832197
_cell_length_b 4.25832197
_cell_length_c 24.15937800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999960
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25832197
_cell_length_b 4.25832197
_cell_length_c 24.15937800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.717531222566063e-16,
2.458543330720815,
12.975591214374
],
[
2.129160997872903,
1.229271665360407,
11.183786785626001
],
[
-9.717531222566063e-16,
2.458543330720815,
6.909775383024002
],
[
2.129160997872903,
1.229271665360407,
17.249602616976
],
[... | [
[
4.258321995745805,
0,
1.2062844452803917e-15
],
[
-2.1291609978729036,
3.687814996081222,
2.6074701851496756e-16
],
[
0,
0,
24.159378
]
] | [
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.551365 | 0 | 0.006486 | 164 | 164 | [
"Bi",
"Se"
] |
mp-20298 | mp-20298 | SmIn | # generated using pymatgen
data_SmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83932700
_cell_length_b 3.83932700
_cell_length_c 3.83932700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83932700
_cell_length_b 3.83932700
_cell_length_c 3.83932700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
1.9196634999999997,
1.9196635,
1.9196635000000002
],
[
0,
0,
0
]
] | [
[
3.839327,
0,
2.350909760715005e-16
],
[
-2.350909760715005e-16,
3.839327,
2.350909760715005e-16
],
[
0,
0,
3.839327
]
] | [
62,
49
] | [
1,
1,
1
] | -0.484285 | 0 | 0 | 221 | 221 | [
"Sm",
"In"
] |
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