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-1078748 | mp-1078748 | Sr2TaInO6 | # generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79278320
_cell_length_b 5.79278320
_cell_length_c 5.83799595
_cell_angle_alpha 59.84899754
_cell_angle_beta 59.84899754
_cell_angle_gamma 60.18609907
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02397399
_cell_length_b 5.80907000
_cell_length_c 5.83799595
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.48774682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.634111444345069,
1.1889382763131393,
2.8903571094167737
],
[
0.06593793111548417,
3.543813654555397,
0.003934573177201921
],
[
3.3699803036904155,
2.3663759654342678,
0.019242485274068043
],
[
0,
0,
0
],
[
3.762649672995165,
1.2377850089916... | [
[
5.039911231920278,
0,
-2.8558067120458395
],
[
-3.3398618564597236,
4.732751930868536,
-0.05214540083072016
],
[
0,
0,
5.8022437954705355
]
] | [
38,
38,
73,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.096884 | 3.956 | 0.00489 | 12 | 12 | [
"In",
"O",
"Sr",
"Ta"
] |
mp-10098 | mp-10098 | YGeAu | # generated using pymatgen
data_YGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48212155
_cell_length_b 4.48212155
_cell_length_c 7.36955900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999342
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48212155
_cell_length_b 4.48212155
_cell_length_c 7.36955900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.4326447779329996
],
[
0,
0,
7.117424277932999
],
[
1.3411886785566828e-15,
2.5877539976433215,
4.956728535605001
],
[
2.241060997888428,
1.293876998821661,
1.2719490356050014
],
[
2.241060997888428,
1.293876998821661,
5.5457257995... | [
[
4.482121995776855,
0,
1.2696818255538683e-15
],
[
-2.2410609978884257,
3.8816309964649824,
2.7445079047984364e-16
],
[
0,
0,
7.369559
]
] | [
39,
39,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.837038 | 0 | 0 | 186 | 186 | [
"Au",
"Ge",
"Y"
] |
mp-997504 | mp-997504 | Cu3OF5 | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80440636
_cell_length_b 5.52355361
_cell_length_c 5.39306736
_cell_angle_alpha 71.10849957
_cell_angle_beta 106.98041543
_cell_angle_gamma 105.56887341
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39306736
_cell_length_b 5.52355361
_cell_length_c 7.80440636
_cell_angle_alpha 74.43112659
_cell_angle_beta 73.01958457
_cell_angle_gamma 71.10849957
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.482028634431905,
3.194245876751131,
4.652957833814249
],
[
2.091003157031731,
1.6593363184766374,
2.373603945814717
],
[
4.484178805726831,
3.46933769340018,
8.488322368845502
],
[
2.093153328326658,
1.934428135125686,
6.208968480845968
],
[
5.... | [
[
5.157954631815025,
0,
1.5750173223286457
],
[
1.4172273309435375,
5.128674011876817,
1.482502632331572
],
[
0,
0,
7.80440636
]
] | [
29,
29,
29,
29,
29,
29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.614362 | 0 | 0.012134 | 2 | 2 | [
"Cu",
"F",
"O"
] |
mp-22329 | mp-22329 | NaNd2OsO6 | # generated using pymatgen
data_NaNd2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98701300
_cell_length_b 5.57089900
_cell_length_c 9.70572467
_cell_angle_alpha 56.01204275
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaNd2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57089900
_cell_length_b 5.98701300
_cell_length_c 9.70572467
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.98795725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.784996109221855,
2.9935065,
3.974175325030437
],
[
0,
0,
0
],
[
2.6636371187664025,
5.5578100250430005,
1.9949207630883006
],
[
0.12135899045545157,
2.564303525043,
1.9792545619421378
],
[
5.448633227988259,
3.422709474957,
5.9690960881... | [
[
5.56999221844371,
0,
-0.10051047048697195
],
[
-3.6659881534517965e-16,
5.987013,
3.6659881534517965e-16
],
[
0,
0,
8.048861120547846
]
] | [
11,
11,
60,
60,
60,
60,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.748221 | 0.5585 | 0 | 14 | 14 | [
"Na",
"Nd",
"O",
"Os"
] |
mp-2861 | mp-2861 | CaTl | # generated using pymatgen
data_CaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90775900
_cell_length_b 3.90775900
_cell_length_c 3.90775900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90775900
_cell_length_b 3.90775900
_cell_length_c 3.90775900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
1.9538794999999998,
1.9538795,
1.9538795000000002
]
] | [
[
3.907759,
0,
2.392812275594631e-16
],
[
-2.392812275594631e-16,
3.907759,
2.392812275594631e-16
],
[
0,
0,
3.907759
]
] | [
20,
81
] | [
1,
1,
1
] | -0.445392 | 0 | 0 | 221 | 221 | [
"Ca",
"Tl"
] |
mp-1228129 | mp-1228129 | Ba4InSbO8 | # generated using pymatgen
data_Ba4InSbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35162560
_cell_length_b 7.35162560
_cell_length_c 6.00486800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.87158249
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba4InSbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99540000
_cell_length_b 13.42537801
_cell_length_c 6.00486800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.939540194974862,
6.004868,
4.343173143760869
],
[
4.679783886219794,
3.002434,
3.127719837591267
],
[
0.794550344594638,
3.002434,
1.7792205219310246
],
[
3.534794035839572,
6.004868,
0.563767215761423
],
[
0,
0,
0
],
[
2.737167... | [
[
5.4743342308144305,
0,
-2.444685240477709
],
[
2.2990049665988073e-15,
6.004868,
3.6769211877511844e-16
],
[
0,
0,
7.3516256
]
] | [
56,
56,
56,
56,
49,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.68042 | 2.3802 | 0 | 65 | 65 | [
"Ba",
"In",
"O",
"Sb"
] |
mp-1176529 | mp-1176529 | Mn3TeO6 | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36581478
_cell_length_b 5.51957575
_cell_length_c 7.94737876
_cell_angle_alpha 90.05950640
_cell_angle_beta 90.35639548
_cell_angle_gamma 90.00091749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36581478
_cell_length_b 5.51957575
_cell_length_c 9.56150009
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.78096213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0032199363647800734,
5.5140035228239075,
3.9777120275984843
],
[
2.68116837968074,
2.763854311008082,
0.0033276084508623988
],
[
0.06258815802087467,
2.499003131128401,
5.872013244995062
],
[
5.2983371729985596,
3.0177436193630665,
2.0609575714321
],... | [
[
5.36571097377652,
0,
-0.033376625963064774
],
[
0.0001240462956230385,
5.519572771750604,
0.005732534335929746
],
[
0,
0,
7.94737876
]
] | [
25,
25,
25,
25,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.882692 | 0.5862 | 0.037561 | 14 | 14 | [
"Mn",
"O",
"Te"
] |
mp-1186458 | mp-1186458 | PaInRu2 | # generated using pymatgen
data_PaInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73363018
_cell_length_b 4.73363018
_cell_length_c 4.73363018
_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_PaInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69436400
_cell_length_b 6.69436400
_cell_length_c 6.69436400
_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
],
[
2.732962658667137,
1.932496428673148,
4.733630179999999
],
[
4.099443988000705,
2.8987446430097226,
7.100445269999999
],
[
1.3664813293335683,
0.9662482143365743,
2.3668150899999993
]
] | [
[
4.099443988000705,
0,
2.3668150899999993
],
[
1.3664813293335676,
3.864992857346297,
2.3668150899999993
],
[
0,
0,
4.73363018
]
] | [
91,
49,
44,
44
] | [
1,
1,
1
] | -0.370408 | 0 | 0 | 225 | 225 | [
"In",
"Pa",
"Ru"
] |
mp-561072 | mp-561072 | Sr2DySbO6 | # generated using pymatgen
data_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92359800
_cell_length_b 5.86820500
_cell_length_c 10.16983640
_cell_angle_alpha 54.97925776
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86820500
_cell_length_b 5.92359800
_cell_length_c 10.16983640
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.02074224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8891248413941764,
2.766166252452,
6.253192239511927
],
[
5.823205669232492,
0.195632747548,
2.1001737232513906
],
[
2.9790368142824533,
3.1574317475480003,
2.097953766462752
],
[
0.04495598644413783,
5.727965252452,
6.250972282723287
],
[
-1.81... | [
[
5.86816165567663,
0,
0.022554486726804223
],
[
-3.627157665067832e-16,
5.923598,
3.627157665067832e-16
],
[
0,
0,
8.328591519247874
]
] | [
38,
38,
38,
38,
66,
66,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.111958 | 3.6676 | 0 | 14 | 14 | [
"Dy",
"O",
"Sb",
"Sr"
] |
mp-1205598 | mp-1205598 | Ba2PuMnO6 | # generated using pymatgen
data_Ba2PuMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00661755
_cell_length_b 6.00661755
_cell_length_c 6.00661755
_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_Ba2PuMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49464000
_cell_length_b 8.49464000
_cell_length_c 8.49464000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.201883389117446,
3.6782870193866053,
9.009926325
],
[
1.7339611297058157,
1.2260956731288695,
3.0033087750000007
],
[
3.467922259411631,
2.452191346257737,
6.00661755
],
[
0,
0,
0
],
[
2.614837659052185,
3.658635157937696,
4.52903167902... | [
[
5.201883389117446,
0,
3.0033087749999994
],
[
1.733961129705815,
4.904382692515473,
3.0033087750000003
],
[
0,
0,
6.00661755
]
] | [
56,
56,
94,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.016266 | 0 | 0 | 225 | 225 | [
"Ba",
"Mn",
"O",
"Pu"
] |
mp-1206309 | mp-1206309 | ErCr2Si2C | # generated using pymatgen
data_ErCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95990100
_cell_length_b 3.95990100
_cell_length_c 5.20675400
_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_ErCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95990100
_cell_length_b 3.95990100
_cell_length_c 5.20675400
_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,
2.603377
],
[
-1.2123700211476007e-16,
1.9799505,
1.2123700211476007e-16
],
[
1.9799505,
0,
1.2123700211476007e-16
],
[
1.9799504999999997,
1.9799505,
1.4077917330120002
],
[
1.9799504999999997,
1.9799505,
3.798962266988
],
[
... | [
[
3.959901,
0,
2.4247400422952014e-16
],
[
-2.4247400422952014e-16,
3.959901,
2.4247400422952014e-16
],
[
0,
0,
5.206754
]
] | [
68,
24,
24,
14,
14,
6
] | [
1,
1,
1
] | -0.430528 | 0 | 0 | 123 | 123 | [
"C",
"Cr",
"Er",
"Si"
] |
mp-1215558 | mp-1215558 | ZnAg2GeS4 | # generated using pymatgen
data_ZnAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67128811
_cell_length_b 6.67128811
_cell_length_c 6.67128811
_cell_angle_alpha 128.48011773
_cell_angle_beta 128.48011773
_cell_angle_gamma 75.84853701
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79870400
_cell_length_b 5.79870400
_cell_length_c 10.52494200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6128081478382046,
1.2697201381359053,
0.8155184431826061
],
[
2.0031709897572716,
2.539440276271811,
-2.520125612106004
],
[
0.3935338316763381,
3.8091604144077174,
0.8155184426053825
],
[
0,
0,
0
],
[
-0.3143630301024908,
3.242667156457554... | [
[
5.2224453059191385,
0,
-2.5201256115287824
],
[
-1.216103326404595,
5.078880552543623,
-2.5201256126832283
],
[
0,
0,
6.671288109999999
]
] | [
30,
47,
47,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.632685 | 0.9342 | 0 | 82 | 82 | [
"Ag",
"Ge",
"S",
"Zn"
] |
mp-1246087 | mp-1246087 | LiGeN | # generated using pymatgen
data_LiGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01238500
_cell_length_b 3.01243207
_cell_length_c 9.41945900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99949409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01240854
_cell_length_b 3.01240854
_cell_length_c 9.41945900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.000031379760041121144,
1.739210445150622,
2.417108535072
],
[
1.5062000954266168,
0.8696052225753108,
7.126838035072001
],
[
-1.5062477926005682,
2.608805232463262,
4.728351770443001
],
[
3.012416508267143,
0.000010435262670903731,
0.01862227044300091... | [
[
3.0124315706132747,
0,
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],
[
-1.5062628549466996,
2.6088156677259327,
1.8445826460871677e-16
],
[
0,
0,
9.419459
]
] | [
3,
3,
32,
32,
7,
7
] | [
1,
1,
1
] | -0.420557 | 0 | 0.055751 | 186 | 186 | [
"Ge",
"Li",
"N"
] |
mp-1222686 | mp-1222686 | LiCuRu2(RhO4)2 | # generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14588261
_cell_length_b 6.14588261
_cell_length_c 6.14588261
_cell_angle_alpha 125.16103615
_cell_angle_beta 118.74297299
_cell_angle_gamma 86.74627335
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66037800
_cell_length_b 6.26228200
_cell_length_c 8.93484400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.9351908904450883,
3.1799037605595557,
6.6339173892856005
],
[
4.612015583186241,
4.451408860979591,
9.54756764904242
],
[
2.7893244920377294,
1.281930594050344,
3.507552714352617
],
[
0.5506251588249313,
1.2819305940503436,
2.346155291654091
],
[
... | [
[
5.024484653429628,
0,
2.606613331369936
],
[
1.6551451011315106,
5.12813262681152,
2.955439647824322
],
[
0,
0,
6.145882609533236
]
] | [
3,
29,
44,
44,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.302845 | 0 | 0.042248 | 44 | 44 | [
"Cu",
"Li",
"O",
"Rh",
"Ru"
] |
mp-1102139 | mp-1102139 | NdSb2 | # generated using pymatgen
data_NdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43030914
_cell_length_b 4.43030914
_cell_length_c 18.10271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.67053620
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22863401
_cell_length_b 6.30195801
_cell_length_c 18.10271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5924204059652245,
1.611166512000102,
2.006885420198
],
[
2.786041724191513,
2.8188392400884723,
16.095832579802
],
[
0.5968106591131441,
0.6038363640441852,
11.058244420198
],
[
3.7816514710435927,
3.8261693880443888,
7.044473579802
],
[
1.6069... | [
[
4.43030914,
0,
2.7127819537671315e-16
],
[
-0.05184700984326313,
4.430005752088574,
2.7127819537671315e-16
],
[
0,
0,
18.102718
]
] | [
60,
60,
60,
60,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.926097 | 0 | 0 | 64 | 64 | [
"Nd",
"Sb"
] |
mp-1208030 | mp-1208030 | U3Ni3Bi4 | # generated using pymatgen
data_U3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33191783
_cell_length_b 8.33191783
_cell_length_c 8.33191783
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62087000
_cell_length_b 9.62087000
_cell_length_c 9.62087000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4367407660978646,
4.251864012860778,
3.4716324286279416
],
[
-1.472888899756229,
5.952609618005088,
2.082979457730881
],
[
6.382518565610321,
0.8503728025721559,
3.4716324281661777
],
[
3.4367407660978646,
2.5511184077164666,
-0.6943264863720595
],
... | [
[
7.855407465366548,
0,
-2.777305944564705
],
[
-3.927703732683275,
6.802982420577244,
-2.777305942717648
],
[
0,
0,
8.33191783
]
] | [
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92,
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.137053 | 0.0349 | 0 | 220 | 220 | [
"Bi",
"Ni",
"U"
] |
mp-1222806 | mp-1222806 | LaGdB12 | # generated using pymatgen
data_LaGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13840900
_cell_length_b 4.13840900
_cell_length_c 8.27665900
_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_LaGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13840900
_cell_length_b 4.13840900
_cell_length_c 8.27665900
_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,
4.1383295
],
[
0,
0,
0
],
[
0.825554657774,
2.0692045,
2.065878916377
],
[
0.825554657774,
2.0692045,
6.210780083623001
],
[
2.0692045,
2.0692045,
3.3108870697930004
],
[
2.0692045,
2.0692045,
7.4545136315530005
],... | [
[
4.138409,
0,
2.5340446677062998e-16
],
[
-2.5340446677062998e-16,
4.138409,
2.5340446677062998e-16
],
[
0,
0,
8.276659
]
] | [
57,
64,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.507554 | 0 | 0.001869 | 123 | 123 | [
"B",
"Gd",
"La"
] |
mp-863111 | mp-863111 | LiV2CrO6 | # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46424309
_cell_length_b 5.46601160
_cell_length_c 5.46578323
_cell_angle_alpha 54.88151304
_cell_angle_beta 54.89930550
_cell_angle_gamma 54.88097638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03805781
_cell_length_b 5.03805781
_cell_length_c 13.88146511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7686986515163903,
1.2061605829401805,
3.4048670744269174
],
[
0.017136343670396067,
0.010752268426784397,
0.03266084965901548
],
[
3.0344881870020095,
2.0686523586612777,
0.37668376306968787
],
[
0.4192382550206539,
3.333998289062558,
0.804424090013957... | [
[
4.470972050396457,
0,
-2.319773065352242
],
[
-2.8373269025835643,
4.16270554656771,
-0.0015617566655258552
],
[
0,
0,
5.464243090000001
]
] | [
3,
23,
23,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.386927 | 0.5245 | 0.079297 | 146 | 146 | [
"Cr",
"Li",
"O",
"V"
] |
mp-753218 | mp-753218 | NaV2O5 | # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89915652
_cell_length_b 5.89915652
_cell_length_c 11.42386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.53575800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69130800
_cell_length_b 11.20599999
_cell_length_c 11.42386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.401115354254294e-16,
1.081916887366237,
2.8559657499999993
],
[
1.8456539990577554,
4.521083109351648,
8.567897250000001
],
[
-3.048575890795727e-16,
2.2878169586598474,
6.85054792521
],
[
-3.048575890795727e-16,
2.2878169586598474,
10.285246574790001... | [
[
3.691307998115513,
0,
1.0456624523261266e-15
],
[
-1.8456539990577578,
5.602999996717885,
3.6121915749436195e-16
],
[
0,
0,
11.423863
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.367378 | 0.4294 | 0.049967 | 63 | 63 | [
"Na",
"O",
"V"
] |
mp-1207572 | mp-1207572 | YbAlRh | # generated using pymatgen
data_YbAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777700
_cell_length_b 7.06940400
_cell_length_c 7.88512600
_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_YbAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777700
_cell_length_b 7.06940400
_cell_length_c 7.88512600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.05083275,
6.861118149947999,
2.5773243992340005
],
[
1.01694425,
0.20828585005199998,
5.307801600766
],
[
1.0169442499999999,
3.7429878500519997,
6.519887399234
],
[
3.0508327500000005,
3.326416149948,
1.3652386007660002
],
[
3.05083275,
6.... | [
[
4.067777,
0,
2.4907950413476117e-16
],
[
-4.3287614902397474e-16,
7.069404,
4.3287614902397474e-16
],
[
0,
0,
7.885126
]
] | [
70,
70,
70,
70,
13,
13,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.802361 | 0 | 0 | 62 | 62 | [
"Al",
"Rh",
"Yb"
] |
mp-972517 | mp-972517 | SmY3 | # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22898247
_cell_length_b 6.22898247
_cell_length_c 6.22898247
_cell_angle_alpha 131.83192632
_cell_angle_beta 131.83192632
_cell_angle_gamma 70.49461086
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08379800
_cell_length_b 5.08379800
_cell_length_c 10.17402999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
3.249104710097129,
1.1369155498802854,
1.0399146735253093
],
[
0.46482865207700014,
3.4107466496408563,
1.0399146733067344
],
[
1.8569666810870649,
2.273831099760571,
-2.074576561583978
]
] | [
[
4.641242739107194,
0,
-2.074576561365403
],
[
-0.9273093769330643,
4.547662199521142,
-2.0745765618025525
],
[
0,
0,
6.228982469999999
]
] | [
62,
39,
39,
39
] | [
1,
1,
1
] | 0.023387 | 0 | 0.023387 | 139 | 139 | [
"Sm",
"Y"
] |
mp-1101900 | mp-1101900 | LuCo3 | # generated using pymatgen
data_LuCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92042744
_cell_length_b 4.92042800
_cell_length_c 8.54166229
_cell_angle_alpha 73.26023542
_cell_angle_beta 73.26023607
_cell_angle_gamma 59.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92042744
_cell_length_b 4.92042744
_cell_length_c 24.16626000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9578544932370541,
0.5863987764442883,
5.357007385181725
],
[
5.896889404091152,
3.6100772672687738,
6.019069220282825
],
[
0,
0,
0
],
[
3.999105572908557,
2.4482534992345064,
8.096405101318846
],
[
2.918050125017934,
0.3311355316573093,
... | [
[
4.711914183313664,
0,
1.417207265106813
],
[
2.1428297140145425,
4.196476043713062,
1.4172070503577354
],
[
0,
0,
8.54166229
]
] | [
71,
71,
71,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.17532 | 0 | 0.044198 | 166 | 166 | [
"Co",
"Lu"
] |
mp-756002 | mp-756002 | Li2TiFe2O5 | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29868600
_cell_length_b 5.30278793
_cell_length_c 7.86104971
_cell_angle_alpha 82.21658719
_cell_angle_beta 70.79951423
_cell_angle_gamma 67.62801467
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29868600
_cell_length_b 5.30278793
_cell_length_c 7.86104971
_cell_angle_alpha 82.21658719
_cell_angle_beta 70.79951423
_cell_angle_gamma 67.62801467
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4902125162730915,
2.5087106483983246,
4.060167657819455
],
[
4.420313855491836,
2.437362424283782,
6.309474167517291
],
[
3.0835546655980592,
0.043379681035073794,
7.346927675145403
],
[
6.88356860943843,
4.888939576195085,
10.28746557249698
],
[
... | [
[
5.0039390775971215,
0,
1.7426035218294686
],
[
1.8871310352251192,
4.903321016737175,
0.718149910023922
],
[
0,
0,
7.86104971
]
] | [
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.344258 | 1.4593 | 0.037525 | 1 | 1 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-763319 | mp-763319 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52092451
_cell_length_b 5.52092451
_cell_length_c 7.32959265
_cell_angle_alpha 70.12253160
_cell_angle_beta 70.12253160
_cell_angle_gamma 71.83676038
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94228000
_cell_length_b 6.47750400
_cell_length_c 7.32959265
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.82455381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0685285113888296,
1.6509258904276074,
2.349241765904861
],
[
4.317093994357135,
3.4455421849169774,
4.9641352450175775
],
[
2.182074483880995,
1.7415487581855373,
6.290126773045389
],
[
4.197902439992455,
3.350413487421363,
8.644033879546143
],
[
... | [
[
5.191998365843638,
0,
1.8771681901725599
],
[
1.151352052713065,
5.062730042342415,
1.877168190172559
],
[
0,
0,
7.32959265
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.566641 | 0.0353 | 0.040337 | 8 | 8 | [
"F",
"O",
"V"
] |
mp-1520930 | mp-1520930 | Eu2ZrCrO6 | # generated using pymatgen
data_Eu2ZrCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70093100
_cell_length_b 5.70093100
_cell_length_c 5.70093100
_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_Eu2ZrCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06233394
_cell_length_b 8.06233394
_cell_length_c 8.06233394
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.937151071222222,
3.49109300220366,
8.5513965
],
[
1.6457170237407406,
1.1636976674012196,
2.850465499999998
],
[
3.2914340474814816,
2.32739533480244,
5.700930999999999
],
[
0,
0,
0
],
[
2.446235947358385,
3.5226859508884956,
4.23700494... | [
[
4.937151071222222,
0,
2.8504655
],
[
1.6457170237407408,
4.65479066960488,
2.8504655
],
[
0,
0,
5.700930999999999
]
] | [
63,
63,
40,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.165311 | 0 | 0.051844 | 225 | 225 | [
"Cr",
"Eu",
"O",
"Zr"
] |
mp-1025352 | mp-1025352 | Ce2C(NO)2 | # generated using pymatgen
data_Ce2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91735170
_cell_length_b 3.91735170
_cell_length_c 8.36116600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91735170
_cell_length_b 3.91735170
_cell_length_c 8.36116600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9586760003953032,
1.1308420003091277,
5.6689457984940015
],
[
8.820612389226938e-16,
2.2616840006182555,
2.692220201506001
],
[
0,
0,
0
],
[
0,
0,
7.123997711644
],
[
0,
0,
1.2371682883560005
],
[
1.9586760003953032,
1.13084... | [
[
3.917352000790606,
0,
1.1096955068129158e-15
],
[
-1.958676000395303,
3.3925260009273837,
2.398686110269721e-16
],
[
0,
0,
8.361166
]
] | [
58,
58,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.33079 | 0 | 0 | 164 | 164 | [
"C",
"Ce",
"N",
"O"
] |
mp-1026983 | mp-1026983 | Te2Mo2SeS | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39886797
_cell_length_b 3.39886797
_cell_length_c 38.69344400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999946
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39886797
_cell_length_b 3.39886797
_cell_length_c 38.69344400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
11.378271529528002
],
[
1.6994339988709457,
0.9811686660402837,
22.39460458388
],
[
1.6994339988709457,
0.9811686660402837,
18.651865132648
],
[
0,
0,
15.120430579099999
],
[
0,
0,
35.059007498524
],
[
0,
0,
20.52315... | [
[
3.3988679977418905,
0,
9.628209424588792e-16
],
[
-1.6994339988709455,
2.9435059981208513,
2.081206390092481e-16
],
[
0,
0,
38.693444
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.767602 | 0.5535 | 0.058073 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-972937 | mp-972937 | ScAlCO | # generated using pymatgen
data_ScAlCO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27069953
_cell_length_b 10.27069953
_cell_length_c 10.27069933
_cell_angle_alpha 18.42147856
_cell_angle_beta 18.42147856
_cell_angle_gamma 18.42147920
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ScAlCO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28798393
_cell_length_b 3.28798393
_cell_length_c 30.28123004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.412856488911881,
1.4174855748570927,
5.66164458277648
],
[
3.5643729453931643,
2.0939692255730415,
8.831100317454176
],
[
1.2613400324305968,
0.741001924141144,
2.4921888480987886
],
[
2.984418759718305,
1.7532623928003905,
... | [
[
3.245589543762588,
0,
0.5262949177764803
],
[
1.5801234340611736,
2.8349711497141854,
0.5262949177764803
],
[
0,
0,
10.27069933
]
] | [
21,
21,
13,
13,
6,
6,
8,
8
] | [
1,
1,
1
] | -1.868392 | 0.3727 | 0.015525 | 166 | 166 | [
"Al",
"C",
"O",
"Sc"
] |
mp-754154 | mp-754154 | CsHoO2 | # generated using pymatgen
data_CsHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54416618
_cell_length_b 3.54416618
_cell_length_c 13.75340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000338
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54416618
_cell_length_b 3.54416618
_cell_length_c 13.75340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7720829994666092,
1.0231126664610422,
3.4383500000000007
],
[
6.830030615548055e-16,
2.0462253329220847,
10.31505
],
[
0,
0,
0
],
[
0,
0,
6.8767
],
[
1.7720829994666092,
1.0231126664610422,
8.0018106404
],
[
1.7720829994666092,
... | [
[
3.5441659989332184,
0,
1.003980516333878e-15
],
[
-1.7720829994666094,
3.069337999383127,
2.1701758839916507e-16
],
[
0,
0,
13.7534
]
] | [
55,
55,
67,
67,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.977094 | 2.8143 | 0 | 194 | 194 | [
"Cs",
"Ho",
"O"
] |
mp-28219 | mp-28219 | TlCdBr3 | # generated using pymatgen
data_TlCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21979700
_cell_length_b 9.64021400
_cell_length_c 15.78138700
_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_TlCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21979700
_cell_length_b 9.64021400
_cell_length_c 15.78138700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0549492499999997,
4.227079595576,
2.7982924172920005
],
[
3.1648477499999994,
5.413134404424,
12.983094582708
],
[
1.0549492499999995,
9.047186595576001,
5.092401082708001
],
[
3.16484775,
0.593027404424,
10.688985917292001
],
[
1.05494925,
... | [
[
4.219797,
0,
2.583880444550802e-16
],
[
-5.902928609097752e-16,
9.640214,
5.902928609097752e-16
],
[
0,
0,
15.781387
]
] | [
81,
81,
81,
81,
48,
48,
48,
48,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.202856 | 2.9081 | 0.000567 | 62 | 62 | [
"Br",
"Cd",
"Tl"
] |
mp-780865 | mp-780865 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74367200
_cell_length_b 5.69800700
_cell_length_c 7.91161374
_cell_angle_alpha 87.17441591
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69800700
_cell_length_b 4.74367200
_cell_length_c 7.91161374
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.82558409
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3020091481600007,
1.4493130712658189,
7.732531309015853
],
[
2.2951877478239995,
5.277542904593344,
5.045351653649208
],
[
2.5119403525199995,
3.3954630744677474,
2.439354346311593
],
[
4.667023747824,
0.41353660120967,
2.5853745097691516
],
[
... | [
[
4.743672,
0,
2.9046613655024615e-16
],
[
-3.4847811502373814e-16,
5.691079505803015,
-0.2808875765816396
],
[
0,
0,
7.91161374
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.080389 | 0.9765 | 0.059433 | 4 | 4 | [
"Co",
"F",
"O"
] |
mp-1218426 | mp-1218426 | Sr3MnRuO7 | # generated using pymatgen
data_Sr3MnRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60733932
_cell_length_b 10.60733932
_cell_length_c 10.60733932
_cell_angle_alpha 158.52854216
_cell_angle_beta 158.52854216
_cell_angle_gamma 30.54840697
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3MnRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95185600
_cell_length_b 3.95185600
_cell_length_c 20.46529399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.568344929588551,
2.6623908909735166,
2.938934552404265
],
[
1.1939484529385895,
1.2376676702474154,
6.297266596364265
],
[
1.846043771284205,
1.9136409850497893,
9.736626189951826
],
[
3.368663806076935,
3.4920153164505803,
7.1600726718481
],
[
... | [
[
3.8826859754364067,
0,
-0.7361490647138943
],
[
-0.1395723073445684,
3.8801765366471526,
-0.7361490642560923
],
[
0,
0,
10.60733932
]
] | [
38,
38,
38,
25,
44,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.495138 | 0 | 0.011782 | 107 | 107 | [
"Mn",
"O",
"Ru",
"Sr"
] |
mp-999269 | mp-999269 | RbSmTe2 | # generated using pymatgen
data_RbSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94904013
_cell_length_b 8.94904013
_cell_length_c 8.94904017
_cell_angle_alpha 29.84211931
_cell_angle_beta 29.84211931
_cell_angle_gamma 29.84211612
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60854025
_cell_length_b 4.60854025
_cell_length_c 25.63302447
_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
],
[
3.2608086696651126,
1.9717983006660276,
5.661163892244641
],
[
4.994411077275231,
3.02010092361852,
8.104471906628401
],
[
1.5272062620549949,
0.9234956777135354,
3.217855877860882
]
] | [
[
4.45314742130022,
0,
1.1866438072446415
],
[
2.0684699180300057,
3.9435966013320556,
1.1866438072446415
],
[
0,
0,
8.94904017
]
] | [
37,
62,
52,
52
] | [
1,
1,
1
] | -1.607445 | 1.3667 | 0 | 166 | 166 | [
"Rb",
"Sm",
"Te"
] |
mp-630511 | mp-630511 | Ca2FeClO3 | # generated using pymatgen
data_Ca2FeClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90141700
_cell_length_b 3.90141700
_cell_length_c 13.68039300
_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_Ca2FeClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90141700
_cell_length_b 3.90141700
_cell_length_c 13.68039300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.1944644602972674e-16,
1.9507085,
4.65981546366
],
[
-1.1944644602972674e-16,
1.9507085,
1.2899516167560001
],
[
1.9507085,
0,
12.390441383244
],
[
1.9507085,
0,
9.02057753634
],
[
-1.1944644602972674e-16,
1.9507085,
10.821136141428001
... | [
[
3.901417,
0,
2.3889289205945347e-16
],
[
-2.3889289205945347e-16,
3.901417,
2.3889289205945347e-16
],
[
0,
0,
13.680393
]
] | [
20,
20,
20,
20,
26,
26,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.612169 | 0.5775 | 0.040259 | 129 | 129 | [
"Ca",
"Cl",
"Fe",
"O"
] |
mp-1221399 | mp-1221399 | Na2AlFe(SiO3)4 | # generated using pymatgen
data_Na2AlFe(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53199646
_cell_length_b 6.53199646
_cell_length_c 5.33493675
_cell_angle_alpha 76.91104289
_cell_angle_beta 76.91104289
_cell_angle_gamma 84.51247604
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na2AlFe(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66924799
_cell_length_b 8.78484799
_cell_length_c 5.33493675
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.81664828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.008677232972658,
1.8995028654748416,
5.3704749748844085
],
[
0.963450126825811,
4.458048057367967,
2.3881984972918975
],
[
3.8358833579158187,
5.727126689133825,
1.812662318226921
],
[
0.13443924545624386,
0.6220733179150649,
5.953773409404753
],
[... | [
[
5.19633313414379,
0,
1.208168897753923
],
[
1.3734828207049685,
6.355339264778666,
0.6246483204519089
],
[
0,
0,
6.531996459999999
]
] | [
11,
11,
13,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.944224 | 2.9823 | 0.017207 | 5 | 5 | [
"Al",
"Fe",
"Na",
"O",
"Si"
] |
mp-1224018 | mp-1224018 | Ho4CdSe7 | # generated using pymatgen
data_Ho4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93529738
_cell_length_b 6.93529738
_cell_length_c 12.13255834
_cell_angle_alpha 75.69838182
_cell_angle_beta 75.69838182
_cell_angle_gamma 33.40964904
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.28523201
_cell_length_b 3.98698000
_cell_length_c 12.13255834
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.94612351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8448010033881277e-16,
3.924859498121619,
1.3630310218161712
],
[
1.9934900007316014,
2.483735549819413,
9.091710125217256
],
[
1.9934900007316017,
6.417477405140606,
-1.6840100195907117
],
[
1.9934900007316019,
4.939078362463305,
5.614231754955874
],... | [
[
3.986980001463203,
0,
2.4413211485282104e-16
],
[
-1.993490000731601,
6.417888149982205,
-1.7132014068217285
],
[
0,
0,
12.13255834
]
] | [
67,
67,
67,
67,
48,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.874237 | 0.8681 | 0.070063 | 8 | 8 | [
"Cd",
"Ho",
"Se"
] |
mp-9905 | mp-9905 | Ba2Si | # generated using pymatgen
data_Ba2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41883500
_cell_length_b 8.52438700
_cell_length_c 10.17434700
_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_Ba2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41883500
_cell_length_b 8.52438700
_cell_length_c 10.17434700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.064126249999999,
4.0864888351560005,
6.813902626758
],
[
1.3547087499999997,
4.437898164844,
3.360444373242
],
[
4.064126249999998,
8.348682335156001,
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],
[
1.35470875,
0.175704664844,
1.726729126758
],
[
1.35470875,
1.2320... | [
[
5.418835,
0,
3.318079468928824e-16
],
[
-5.219681627121655e-16,
8.524387,
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],
[
0,
0,
10.174347
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.290139 | 0.0553 | 0 | 62 | 62 | [
"Ba",
"Si"
] |
mp-1186204 | mp-1186204 | NaYb3 | # generated using pymatgen
data_NaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69198439
_cell_length_b 7.69198439
_cell_length_c 6.30199200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69198439
_cell_length_b 7.69198439
_cell_length_c 6.30199200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5754980000000018,
4.440969107808384,
2.6043203285090396e-7
],
[
4.7264940000000015,
2.2204845539041913,
3.845992325216018
],
[
4.7264940000000015,
2.2039219596166197,
-0.0000037167474588277264
],
[
4.726494000000002,
5.559489351177434,
1.93733428242844... | [
[
6.301992,
0,
3.8588571655261136e-16
],
[
2.5503832978585077e-15,
6.661453661712575,
-3.8459918043519496
],
[
0,
0,
7.69198439
]
] | [
11,
11,
70,
70,
70,
70,
70,
70
] | [
1,
1,
1
] | 0.071877 | 0 | 0.071877 | 194 | 194 | [
"Na",
"Yb"
] |
mp-1227142 | mp-1227142 | CaNdFeO4 | # generated using pymatgen
data_CaNdFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59220695
_cell_length_b 6.59220695
_cell_length_c 5.66909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.06182226
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaNdFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46101400
_cell_length_b 12.00025400
_cell_length_c 5.66909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0005463182867804,
2.94569062708,
0.0013154172531922351
],
[
1.969985975654714,
0.11114262708,
4.328927207186345
],
[
4.421124447895259,
2.7267898232319996,
3.1229515056280115
],
[
0.5494078460462373,
5.561337823231999,
1.207291118811526
],
[
1.... | [
[
4.970532293941494,
0,
-2.261964325560462
],
[
2.1704523496811972e-15,
5.669096,
3.4713201352295317e-16
],
[
0,
0,
6.592206949999999
]
] | [
20,
20,
60,
60,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.879342 | 0 | 0.051876 | 36 | 36 | [
"Ca",
"Fe",
"Nd",
"O"
] |
mp-11488 | mp-11488 | LaTl | # generated using pymatgen
data_LaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99403100
_cell_length_b 3.99403100
_cell_length_c 3.99403100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99403100
_cell_length_b 3.99403100
_cell_length_c 3.99403100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
0
],
[
1.9970154999999998,
1.9970155,
1.9970155000000003
]
] | [
[
3.994031,
0,
2.445638639922651e-16
],
[
-2.445638639922651e-16,
3.994031,
2.445638639922651e-16
],
[
0,
0,
3.994031
]
] | [
57,
81
] | [
1,
1,
1
] | -0.42235 | 0 | 0 | 221 | 221 | [
"La",
"Tl"
] |
mp-862894 | mp-862894 | AcSbAu2 | # generated using pymatgen
data_AcSbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26789178
_cell_length_b 5.26789178
_cell_length_c 5.26789178
_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_AcSbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44992400
_cell_length_b 7.44992400
_cell_length_c 7.44992400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.041418737244818,
2.1506078135336364,
5.267891779999999
],
[
0,
0,
0
],
[
1.5207093686224091,
1.0753039067668186,
2.63394589
],
[
4.5621281058672265,
3.225911720300455,
7.90183767
]
] | [
[
4.562128105867226,
0,
2.6339458899999997
],
[
1.5207093686224098,
4.301215627067273,
2.6339458899999997
],
[
0,
0,
5.26789178
]
] | [
89,
51,
79,
79
] | [
1,
1,
1
] | -0.719509 | 0 | 0 | 225 | 225 | [
"Ac",
"Au",
"Sb"
] |
mp-606949 | mp-606949 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46724402
_cell_length_b 2.46724402
_cell_length_c 31.98297100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000043
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46724402
_cell_length_b 2.46724402
_cell_length_c 31.98297100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
[
-7.425731138163302e-16,
1.4244640021895698,
11.7345520599
],
[
-7.425731138163302e-16,
1.4244640021895698,
27.726133508813
],
[
-7.425731138163302e-16,
1.4244640021895698,
20.248322991187
],
[
-7.425731138163302e-16,
1.4244640021895698,
4.2569334401
],... | [
[
2.4672440039642765,
0,
6.989133437224177e-16
],
[
-1.2336220019821398,
2.136696003284355,
1.510751245904224e-16
],
[
0,
0,
31.982971
]
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.008355 | 0.0006 | 0.008355 | 194 | 194 | [
"C"
] |
mp-29016 | mp-29016 | SrThBr6 | # generated using pymatgen
data_SrThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28546000
_cell_length_b 9.37859100
_cell_length_c 13.47064500
_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_SrThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28546000
_cell_length_b 9.37859100
_cell_length_c 13.47064500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.14273,
2.34464775,
3.623401445325
],
[
2.1427299999999994,
7.03394325,
9.847243554675
],
[
-1.4356826810827718e-16,
2.34464775,
10.124146133295
],
[
-4.3070480432483155e-16,
7.03394325,
3.346498866705
],
[
2.14273,
0.718737699876,
8.722... | [
[
4.28546,
0,
2.624087435937008e-16
],
[
-5.742730724331087e-16,
9.378591,
5.742730724331087e-16
],
[
0,
0,
13.470645
]
] | [
38,
38,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.251779 | 2.1387 | 0.044654 | 51 | 51 | [
"Br",
"Sr",
"Th"
] |
mp-571527 | mp-571527 | Cs2LiInCl6 | # generated using pymatgen
data_Cs2LiInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03615123
_cell_length_b 13.03615123
_cell_length_c 13.03615137
_cell_angle_alpha 33.31001100
_cell_angle_beta 33.31001100
_cell_angle_gamma 33.31000634
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cs2LiInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47253653
_cell_length_b 7.47253653
_cell_length_c 36.90467107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.3141126802410215,
0.8040095500172847,
8.643456050569538
],
[
3.0139599801459283,
1.8440219349856535,
2.9613624292909684
],
[
9.104107972395985,
5.570138591808084,
8.676077131034587
],
[
7.404260672491078,
4.5301262068397135,
14.358170752313155
],
[... | [
[
7.159048127052825,
0,
2.1416909058020637
],
[
3.259172525584181,
6.374148141825367,
2.1416909058020637
],
[
0,
0,
13.03615137
]
] | [
55,
55,
55,
55,
3,
3,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.015464 | 3.2284 | 0 | 166 | 166 | [
"Cl",
"Cs",
"In",
"Li"
] |
mp-865864 | mp-865864 | Tm(Al2Cu)4 | # generated using pymatgen
data_Tm(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72034338
_cell_length_b 6.72034338
_cell_length_c 6.72034300
_cell_angle_alpha 98.34312766
_cell_angle_beta 98.34312766
_cell_angle_gamma 135.21847528
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78747000
_cell_length_b 8.78747000
_cell_length_c 5.11984400
_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
],
[
1.8508227258929089,
1.354874201587211,
2.227855717878959
],
[
4.2177462260271135,
4.858805425223573,
3.202984772552355
],
[
1.5441409164710849,
4.0536989559777,
2.9722633310210442
],
[
3.911063614548543,
2.1599806708330846,
3... | [
[
4.733845958944155,
0,
1.9502576803403033
],
[
2.3669239027857634,
6.213679626810785,
0.9751292205584514
],
[
0,
0,
6.72034338
]
] | [
69,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.295279 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Tm"
] |
mp-1214004 | mp-1214004 | CaThI6 | # generated using pymatgen
data_CaThI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73674773
_cell_length_b 7.73674773
_cell_length_c 14.35082100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999770
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaThI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73674773
_cell_length_b 7.73674773
_cell_length_c 14.35082100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.934128857111229e-15,
4.466813332805566,
3.587705250000001
],
[
3.8683739994820376,
2.2334066664027827,
10.76311575
],
[
0,
0,
7.1754105
],
[
0,
0,
0
],
[
1.2622968565189847,
2.1965331223404725,
5.415052691214
],
[
2.606077142963... | [
[
7.736747998964073,
0,
2.1916423364715563e-15
],
[
-3.868373999482035,
6.700219999208349,
4.737391671677525e-16
],
[
0,
0,
14.350821
]
] | [
20,
20,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.628336 | 3.0172 | 0.044329 | 163 | 163 | [
"Ca",
"I",
"Th"
] |
mp-731 | mp-731 | Mg3Hg | # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89712418
_cell_length_b 4.89712418
_cell_length_c 8.63886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89712418
_cell_length_b 4.89712418
_cell_length_c 8.63886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.448561998955391,
1.4136779993105546,
0.6805786599080009
],
[
-1.2416526326014385e-15,
2.827355998621109,
5.000012659908001
],
[
0,
0,
6.479151
],
[
0,
0,
2.159717
],
[
2.448561998955391,
1.4136779993105546,
3.638855340092001
],
[
... | [
[
4.897123997910784,
0,
1.3872423248384464e-15
],
[
-2.448561998955395,
4.241033997931664,
2.9986237260320536e-16
],
[
0,
0,
8.638868
]
] | [
12,
12,
12,
12,
12,
12,
80,
80
] | [
1,
1,
1
] | -0.112886 | 0 | 0.043282 | 194 | 194 | [
"Mg",
"Hg"
] |
mp-762011 | mp-762011 | LiCrCoO4 | # generated using pymatgen
data_LiCrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80966075
_cell_length_b 5.80966057
_cell_length_c 5.80966075
_cell_angle_alpha 89.38662873
_cell_angle_beta 121.03226473
_cell_angle_gamma 61.72043271
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71878000
_cell_length_b 5.96007656
_cell_length_c 8.17200530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.396098746396336,
4.188573669104741,
8.517622229805736
],
[
3.3106074403883263,
0.6268419072343677,
2.859166174038692
],
[
7.591749639731215e-17,
0,
2.904830375
],
[
5.842435818705226,
2.4077077881695543,
10.000554803651248
],
[
0.86427036807943... | [
[
4.97816545062579,
0,
2.814660453458063
],
[
1.728540736158873,
4.815415576339109,
2.7524672003863664
],
[
0,
0,
5.809660750000001
]
] | [
3,
3,
24,
24,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.885836 | 0.5994 | 0.026804 | 74 | 74 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-1224240 | mp-1224240 | HfUC2 | # generated using pymatgen
data_HfUC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95396794
_cell_length_b 5.95396794
_cell_length_c 5.95396821
_cell_angle_alpha 32.86637019
_cell_angle_beta 32.86637019
_cell_angle_gamma 32.86637284
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfUC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36871991
_cell_length_b 3.36871991
_cell_length_c 16.88202585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.353060414488735,
1.4373935373243674,
3.9299851963629244
],
[
1.1878154849922555,
0.7255905080671914,
1.9267303441128993
],
[
3.518305343985215,
2.149196566581543,
5.9332400486129515
]
] | [
[
3.2311084953709983,
0,
0.9530010913629245
],
[
1.4750123336064722,
2.8747870746487347,
0.9530010913629247
],
[
0,
0,
5.95396821
]
] | [
72,
92,
6,
6
] | [
1,
1,
1
] | -0.540785 | 0 | 0 | 166 | 166 | [
"C",
"Hf",
"U"
] |
mp-675925 | mp-675925 | Ce2PbS4 | # generated using pymatgen
data_Ce2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55002568
_cell_length_b 7.55002568
_cell_length_c 7.55002568
_cell_angle_alpha 109.53493696
_cell_angle_beta 109.53493696
_cell_angle_gamma 109.34386299
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71116200
_cell_length_b 8.71116200
_cell_length_c 8.73171600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.940399980698982,
2.3126159301310207,
2.552190701247332
],
[
-2.2825946245113147,
5.396103836972382,
1.2346936512515105
],
[
0.911018742210569,
3.128284819151953,
2.4851169223180247
],
[
3.529836224413205,
1.4969470411100896,
-1.2228221385819604
],
... | [
[
7.115429382277936,
0,
-2.5245895694081044
],
[
-3.5660992208722155,
6.166975813682721,
-2.5008465424744424
],
[
0,
0,
7.55002568
]
] | [
58,
58,
58,
58,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.839797 | 0 | 0.047542 | 122 | 122 | [
"Ce",
"Pb",
"S"
] |
mp-1228354 | mp-1228354 | Ba2TiVS6 | # generated using pymatgen
data_Ba2TiVS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81155863
_cell_length_b 6.81155863
_cell_length_c 5.66442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000616
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2TiVS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81155863
_cell_length_b 6.81155863
_cell_length_c 5.66442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4042400233400019,
3.9326549645226603,
4.2280872280388973e-7
],
[
4.260187976660001,
1.9663274822613301,
3.405779526404362
],
[
2.832214,
0,
1.734230904800161e-16
],
[
0,
0,
0
],
[
4.288940613188002,
4.925650343064631,
1.719919083642926
... | [
[
5.664428,
0,
3.468461809600322e-16
],
[
2.258465955127669e-15,
5.8989824467839895,
-3.4057786807869164
],
[
0,
0,
6.81155863
]
] | [
56,
56,
22,
23,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.801968 | 0 | 0.02834 | 164 | 164 | [
"Ba",
"S",
"Ti",
"V"
] |
mp-861 | mp-861 | Hf2Ni | # generated using pymatgen
data_Hf2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23257125
_cell_length_b 5.23257125
_cell_length_c 5.23257125
_cell_angle_alpha 104.47151206
_cell_angle_beta 104.47151206
_cell_angle_gamma 120.01341777
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40899800
_cell_length_b 6.40899800
_cell_length_c 5.23151000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
4.919544405409331,
2.265922972687735,
7.174508263184474
],
[
3.398197374881842,
0.777388321623763,
4.5777052937727305
],
[
1.8768458137886093,
2.265922972687735,
1.9808997093449128
],
[
3.398192844316098,
3.7544576237517076,
4.577702678756656
],
[
... | [
[
4.530926812432202,
0,
2.61522448147476
],
[
2.265463406765737,
4.531845945375471,
1.3076122410546263
],
[
0,
0,
5.23257125
]
] | [
72,
72,
72,
72,
28,
28
] | [
1,
1,
1
] | -0.34002 | 0 | 0.006081 | 140 | 140 | [
"Hf",
"Ni"
] |
mp-11023 | mp-11023 | ScAuO2 | # generated using pymatgen
data_ScAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26874011
_cell_length_b 3.26874011
_cell_length_c 12.30613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26874011
_cell_length_b 3.26874011
_cell_length_c 12.30613700
_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
],
[
0,
0,
6.1530685
],
[
-3.430122854184097e-16,
1.8872080026722753,
3.0765342500000004
],
[
1.6343700023815562,
0.9436040013361375,
9.22960275
],
[
1.6343700023815562,
0.9436040013361375,
7.155895604130001
],
[
-3.430122... | [
[
3.268740004763112,
0,
9.259586821641726e-16
],
[
-1.6343700023815566,
2.8308120040084126,
2.0015260564780336e-16
],
[
0,
0,
12.306137
]
] | [
21,
21,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563698 | 1.8236 | 0.012146 | 194 | 194 | [
"Sc",
"Au",
"O"
] |
mp-762649 | mp-762649 | Na3LiMn5O9 | # generated using pymatgen
data_Na3LiMn5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34110400
_cell_length_b 5.35129362
_cell_length_c 8.47587347
_cell_angle_alpha 90.04093092
_cell_angle_beta 108.26112707
_cell_angle_gamma 118.91527715
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na3LiMn5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34110400
_cell_length_b 5.35129362
_cell_length_c 8.47587347
_cell_angle_alpha 90.04093092
_cell_angle_beta 108.26112707
_cell_angle_gamma 118.91527715
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.0992074476317806,
0.6970906501753259,
3.5579796546566738
],
[
1.020383837246604,
3.782611752480652,
3.0042644800452876
],
[
3.613681862369857,
2.184384377341929,
2.4460435652000685
],
[
3.773182521424206,
0.23524011926142732,
0.14532629707471545
],
... | [
[
5.07211687262082,
0,
-1.6736255164436242
],
[
-2.7259146025656285,
4.6049667070203455,
-0.003822853171523689
],
[
0,
0,
8.47587347
]
] | [
11,
11,
11,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.999728 | 0.5579 | 0.053788 | 1 | 1 | [
"Li",
"Mn",
"Na",
"O"
] |
mp-31420 | mp-31420 | CeAgSn | # generated using pymatgen
data_CeAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85058849
_cell_length_b 4.85058849
_cell_length_c 7.51047800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85058849
_cell_length_b 4.85058849
_cell_length_c 7.51047800
_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,
2.017900208084
],
[
0,
0,
5.773139208083999
],
[
1.765298129697635e-15,
2.8004886652473835,
3.5366840902000005
],
[
2.4252939986561555,
1.4002443326236917,
7.291923090200001
],
[
2.4252939986561555,
1.4002443326236917,
4.07384849771... | [
[
4.850587997312309,
0,
1.374059748761865e-15
],
[
-2.4252939986561537,
4.200732997871076,
2.970128834129746e-16
],
[
0,
0,
7.510478
]
] | [
58,
58,
47,
47,
50,
50
] | [
1,
1,
1
] | -0.466028 | 0 | 0 | 186 | 186 | [
"Ag",
"Ce",
"Sn"
] |
mp-27830 | mp-27830 | Cs2SeCl6 | # generated using pymatgen
data_Cs2SeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54636519
_cell_length_b 7.54636519
_cell_length_c 7.54636519
_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_Cs2SeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67217200
_cell_length_b 10.67217200
_cell_length_c 10.67217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.535343960774581,
4.6211860320502565,
11.319547785000001
],
[
2.17844798692486,
1.540395344016751,
3.773182595
],
[
0,
0,
0
],
[
5.540590542713136,
1.4067937750394908,
5.496146056085231
],
[
1.9895068361228938,
1.4067937750394908,
7.5463... | [
[
6.535343960774582,
0,
3.773182595000001
],
[
2.178447986924859,
6.1615813760670095,
3.7731825950000006
],
[
0,
0,
7.5463651899999995
]
] | [
55,
55,
34,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.565494 | 2.8235 | 0 | 225 | 225 | [
"Cs",
"Se",
"Cl"
] |
mp-867969 | mp-867969 | LiGdHg2 | # generated using pymatgen
data_LiGdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10208514
_cell_length_b 5.10208514
_cell_length_c 5.10208514
_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_LiGdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21543800
_cell_length_b 7.21543800
_cell_length_c 7.21543800
_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
],
[
2.94569022900739,
2.0829175362060792,
5.10208514
],
[
4.418535343511085,
3.124376304309119,
7.653127710000001
],
[
1.4728451145036945,
1.0414587681030387,
2.55104257
]
] | [
[
4.418535343511085,
0,
2.551042570000001
],
[
1.4728451145036947,
4.1658350724121584,
2.5510425700000003
],
[
0,
0,
5.10208514
]
] | [
3,
64,
80,
80
] | [
1,
1,
1
] | -0.441387 | 0 | 0.004366 | 225 | 225 | [
"Gd",
"Hg",
"Li"
] |
mp-1178388 | mp-1178388 | CsTlO2 | # generated using pymatgen
data_CsTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60581000
_cell_length_b 3.60577684
_cell_length_c 13.50318000
_cell_angle_alpha 89.99867566
_cell_angle_beta 90.00067630
_cell_angle_gamma 120.00066247
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60579342
_cell_length_b 3.60579342
_cell_length_c 13.50318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.803378285903555,
1.0404369260475153,
3.3757944219031977
],
[
3.6060702806187495,
2.081308950959706,
10.127383827272673
],
[
3.605544579210007,
0.00044342611567433396,
13.502991217095708
],
[
3.6052741515897346,
0.0008368887253573381,
6.7517522887849415... | [
[
3.6057573141826755,
0,
0.000040782501203011565
],
[
1.8029118181354047,
3.1227191244676797,
-0.00004256176150557723
],
[
0,
0,
13.50318
]
] | [
55,
55,
81,
81,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.252733 | 0.9781 | 0.018104 | 194 | 194 | [
"Cs",
"O",
"Tl"
] |
mp-1225028 | mp-1225028 | FeCo(BiO3)2 | # generated using pymatgen
data_FeCo(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76283700
_cell_length_b 3.76283700
_cell_length_c 9.76354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_FeCo(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76283700
_cell_length_b 3.76283700
_cell_length_c 9.76354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8814184999999999,
1.8814185,
7.691122023799
],
[
1.8814184999999999,
1.8814185,
2.7923922530820002
],
[
0,
0,
0.040401532658
],
[
0,
0,
4.859861113996
],
[
1.8814184999999999,
1.8814185,
1.0281887391690003
],
[
1.881418499999999... | [
[
3.762837,
0,
2.3040731438816147e-16
],
[
-2.3040731438816147e-16,
3.762837,
2.3040731438816147e-16
],
[
0,
0,
9.763541
]
] | [
26,
27,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.52141 | 0.6765 | 0.047762 | 99 | 99 | [
"Bi",
"Co",
"Fe",
"O"
] |
mp-2210 | mp-2210 | ZrCu | # generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27333300
_cell_length_b 3.27333300
_cell_length_c 3.27333300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27333300
_cell_length_b 3.27333300
_cell_length_c 3.27333300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
1.6366665,
1.6366665,
1.6366665000000002
],
[
0,
0,
0
]
] | [
[
3.273333,
0,
2.0043383904967015e-16
],
[
-2.0043383904967015e-16,
3.273333,
2.0043383904967015e-16
],
[
0,
0,
3.273333
]
] | [
40,
29
] | [
1,
1,
1
] | -0.107564 | 0 | 0.041775 | 221 | 221 | [
"Zr",
"Cu"
] |
mp-861889 | mp-861889 | Sc3Tc | # generated using pymatgen
data_Sc3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25228110
_cell_length_b 6.25228110
_cell_length_c 4.77954500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999044
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25228110
_cell_length_b 6.25228110
_cell_length_c 4.77954500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.584658750000002,
4.4845142369372315,
-1.515125405641406
],
[
3.584658750000001,
1.86024109774285,
-3.1038767935652227e-7
],
[
3.584658750000002,
4.484514236937231,
1.5151239091278945
],
[
1.1948862500000004,
0.9301205488714254,
4.64126505219081
],
... | [
[
4.779545,
0,
2.926627242815368e-16
],
[
2.0730301257068052e-15,
5.414634785808657,
-3.1261414534505967
],
[
0,
0,
6.2522811
]
] | [
21,
21,
21,
21,
21,
21,
43,
43
] | [
1,
1,
1
] | -0.070241 | 0 | 0.044148 | 194 | 194 | [
"Sc",
"Tc"
] |
mp-1079116 | mp-1079116 | Mg7Sc | # generated using pymatgen
data_Mg7Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40770831
_cell_length_b 6.40770831
_cell_length_c 6.40770831
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg7Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06186800
_cell_length_b 9.06186800
_cell_length_c 9.06186800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.6994921176671034,
2.6159359633485892,
6.40770831
],
[
3.699492117667102,
2.6159359633485897,
3.2038541549999993
],
[
0.9248730294167762,
2.6159359633485892,
4.8057812325
],
[
0.9248730294167762,
2.6159359633485892,
8.009635387500001
],
[
1.8497... | [
[
5.549238176500654,
0,
3.2038541549999997
],
[
1.8497460588335504,
5.231871926697179,
3.2038541549999993
],
[
0,
0,
6.40770831
]
] | [
12,
12,
12,
12,
12,
12,
12,
21
] | [
1,
1,
1
] | 0.015681 | 0 | 0.048175 | 225 | 225 | [
"Mg",
"Sc"
] |
mp-571609 | mp-571609 | HfGaPt | # generated using pymatgen
data_HfGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17824070
_cell_length_b 7.17824070
_cell_length_c 7.06671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000643
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17824070
_cell_length_b 7.17824070
_cell_length_c 7.06671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.300037750000001,
3.670281569345531,
4.889423173497654
],
[
1.7666792500000008,
2.546256828545972,
1.3003026973543441
],
[
1.7666792500000006,
3.817315135532461,
-2.0341478864469513
],
[
1.7666792500000013,
6.069504831704574,
0.7338465843906036
],
[... | [
[
7.066717,
0,
4.327116177265093e-16
],
[
2.3800444325844897e-15,
6.216538397891504,
-3.5891196523510023
],
[
0,
0,
7.1782407
]
] | [
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.96545 | 0 | 0 | 190 | 190 | [
"Ga",
"Hf",
"Pt"
] |
mp-864642 | mp-864642 | HoSnRh2 | # generated using pymatgen
data_HoSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70083740
_cell_length_b 4.70083740
_cell_length_c 4.70083740
_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_HoSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64798801
_cell_length_b 6.64798801
_cell_length_c 6.64798801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7140297383066607,
1.9191088322985896,
4.7008374
],
[
0,
0,
0
],
[
4.07104460745999,
2.878663248447885,
7.0512561
],
[
1.35701486915333,
0.9595544161492946,
2.3504187
]
] | [
[
4.07104460745999,
0,
2.3504187000000005
],
[
1.35701486915333,
3.83821766459718,
2.3504187
],
[
0,
0,
4.700837399999999
]
] | [
67,
50,
45,
45
] | [
1,
1,
1
] | -0.810081 | 0 | 0 | 225 | 225 | [
"Ho",
"Rh",
"Sn"
] |
mp-1069950 | mp-1069950 | Pr2AlNi2 | # generated using pymatgen
data_Pr2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48745820
_cell_length_b 5.48745820
_cell_length_c 5.48745820
_cell_angle_alpha 135.66667468
_cell_angle_beta 120.07013466
_cell_angle_gamma 77.50548804
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14085800
_cell_length_b 5.48164000
_cell_length_c 8.55883800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7197031630672504,
1.3618925382545168,
1.1880711885444892
],
[
-0.0003589375113127616,
3.2541603175333473,
-0.0008810132753716254
],
[
0,
0,
0
],
[
1.6142756763341546,
1.2544169796132079,
-1.5252078833580287
],
[
1.1050685492217829,
3.361635... | [
[
3.834808317649159,
0,
-1.5623540404093195
],
[
-1.1154640920932217,
4.616052855787864,
-2.737913984321563
],
[
0,
0,
5.4874582
]
] | [
59,
59,
13,
28,
28
] | [
1,
1,
1
] | -0.387585 | 0 | 0.022648 | 71 | 71 | [
"Al",
"Ni",
"Pr"
] |
mp-1189091 | mp-1189091 | K3B6ClO10 | # generated using pymatgen
data_K3B6ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60637587
_cell_length_b 6.60637587
_cell_length_c 6.60637645
_cell_angle_alpha 100.50825247
_cell_angle_beta 100.50825247
_cell_angle_gamma 100.50824328
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K3B6ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15912456
_cell_length_b 10.15912456
_cell_length_c 9.11999974
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.38815371586102504,
3.8962668910398315,
3.230383048290412
],
[
3.1054149777323112,
3.8962668910398315,
-0.9707924209859142
],
[
3.884682108452635,
0.4907177494424938,
3.230383048290412
],
[
5.733499677006502,
1.1889199724102157,
-0.09973528839779737
... | [
[
6.4955780245972505,
0,
-1.2048519668770648
],
[
-1.4488881981569242,
6.331923630530638,
-1.2048519668770648
],
[
0,
0,
6.60637645
]
] | [
19,
19,
19,
5,
5,
5,
5,
5,
5,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.7596 | 5.6441 | 0 | 160 | 160 | [
"B",
"Cl",
"K",
"O"
] |
mp-573568 | mp-573568 | K2TcI6 | # generated using pymatgen
data_K2TcI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06790800
_cell_length_b 8.00736700
_cell_length_c 14.08057496
_cell_angle_alpha 55.82799012
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2TcI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00736700
_cell_length_b 8.06790800
_cell_length_c 14.08057496
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.17200988
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.88923200244761,
3.6860335354080003,
8.79253374968778
],
[
4.121388310997083,
7.7199875354079985,
8.784199939270351
],
[
3.8856918979660455,
0.347920464592,
2.93362252003507
],
[
0.11784820651551915,
4.381874464592,
2.925288709617641
],
[
0,
... | [
[
8.00708020896313,
0,
0.06777019935026234
],
[
-4.940168854007661e-16,
8.067908,
4.940168854007661e-16
],
[
0,
0,
11.650052259955157
]
] | [
19,
19,
19,
19,
43,
43,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.975733 | 0.7361 | 0 | 14 | 14 | [
"I",
"K",
"Tc"
] |
mp-1185314 | mp-1185314 | LiCd2Cu | # generated using pymatgen
data_LiCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57905098
_cell_length_b 4.57905098
_cell_length_c 4.57905098
_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_LiCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47575600
_cell_length_b 6.47575600
_cell_length_c 6.47575600
_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
],
[
1.3218581579680093,
0.934694867265938,
2.289525489999999
],
[
3.965574473904028,
2.804084601797814,
6.86857647
],
[
2.643716315936019,
1.8693897345318764,
4.579050979999999
]
] | [
[
3.965574473904029,
0,
2.2895254900000004
],
[
1.3218581579680084,
3.738779469063752,
2.289525490000001
],
[
0,
0,
4.579050979999999
]
] | [
3,
48,
48,
29
] | [
1,
1,
1
] | -0.137787 | 0 | 0.007101 | 225 | 225 | [
"Cd",
"Cu",
"Li"
] |
mp-865521 | mp-865521 | LuI3 | # generated using pymatgen
data_LuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17712372
_cell_length_b 11.17712372
_cell_length_c 3.92330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999833
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17712372
_cell_length_b 11.17712372
_cell_length_c 3.92330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9808255000000025,
6.453115497100952,
-1.880889440341616e-7
],
[
2.9424765000000015,
3.2265577485504773,
5.588561765955529
],
[
2.9424765000000033,
7.5951362528539015,
-1.978038160351261
],
[
2.942476500000002,
4.169073985595052,
-1.2151598999049563e-7
... | [
[
3.923302,
0,
2.402329618194205e-16
],
[
3.7059294004141685e-15,
9.679673245651427,
-5.588562142133417
],
[
0,
0,
11.177123720000003
]
] | [
71,
71,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.593028 | 2.1816 | 0 | 194 | 194 | [
"Lu",
"I"
] |
mp-1220236 | mp-1220236 | Nd3Si3Ni | # generated using pymatgen
data_Nd3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47619393
_cell_length_b 9.47619393
_cell_length_c 9.47619393
_cell_angle_alpha 155.45007675
_cell_angle_beta 153.58725775
_cell_angle_gamma 36.36922256
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02934200
_cell_length_b 4.32984600
_cell_length_c 18.00582801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6581019709236355,
0.7798599841531011,
2.7406099189557604
],
[
1.0754988750580041,
3.4431007532607634,
4.943060475610305
],
[
3.719554020344415,
4.207072806272232,
7.619110300418611
],
[
3.3237294509603332,
1.5327306925910462,
5.7998756839144825
],
... | [
[
3.9372255058013037,
0,
-0.8566517892922645
],
[
-0.21522613186821435,
4.2098386702786055,
-0.9891928413874613
],
[
0,
0,
9.47619393
]
] | [
60,
60,
60,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.69734 | 0 | 0.020674 | 44 | 44 | [
"Nd",
"Ni",
"Si"
] |
mp-30481 | mp-30481 | CaPt5 | # generated using pymatgen
data_CaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39875613
_cell_length_b 5.39875613
_cell_length_c 4.43112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000165
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39875613
_cell_length_b 5.39875613
_cell_length_c 4.43112000
_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
],
[
1.1933546232288896e-15,
3.1169732531203023,
8.976238646080555e-8
],
[
5.966773116144449e-16,
1.5584866265601511,
2.699378109881194
],
[
2.215560000000001,
2.3377299398402265,
1.3496890998217905
],
[
2.215560000000001,
2.337729939... | [
[
4.43112,
0,
2.7132784623189096e-16
],
[
1.7900319348433343e-15,
4.675459879680453,
-2.69937793035642
],
[
0,
0,
5.398756130000001
]
] | [
20,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.513504 | 0 | 0 | 191 | 191 | [
"Ca",
"Pt"
] |
mp-5782 | mp-5782 | AlAgS2 | # generated using pymatgen
data_AlAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63981528
_cell_length_b 6.63981528
_cell_length_c 6.63981528
_cell_angle_alpha 128.62608898
_cell_angle_beta 128.62608898
_cell_angle_gamma 75.61296092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75610800
_cell_length_b 5.75610800
_cell_length_c 10.49204600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.993599138267984,
2.5232695364588937,
4.1448076705528205
],
[
0.3967662967824708,
3.7849043046883413,
0.8249000305797566
],
[
3.590431979753497,
1.2616347682294469,
0.8249000305258855
],
[
0,
0,
0
],
[
4.035029180921821,
2.1187036386002935,
... | [
[
5.187264821239011,
0,
-2.49500760950105
],
[
-1.2000665447030423,
5.046539072917788,
-2.4950076093933076
],
[
0,
0,
6.63981528
]
] | [
13,
13,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.008908 | 1.8992 | 0 | 122 | 122 | [
"Al",
"Ag",
"S"
] |
mp-971982 | mp-971982 | Tm2ZnCu | # generated using pymatgen
data_Tm2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90654466
_cell_length_b 4.90654466
_cell_length_c 4.90654466
_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_Tm2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93890200
_cell_length_b 6.93890200
_cell_length_c 6.93890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.249192320362882,
3.0046327042943943,
7.359816990000001
],
[
1.4163974401209602,
1.0015442347647971,
2.45327233
],
[
0,
0,
0
],
[
2.832794880241921,
2.003088469529596,
4.90654466
]
] | [
[
4.249192320362882,
0,
2.453272330000001
],
[
1.4163974401209605,
4.006176939059192,
2.4532723300000003
],
[
0,
0,
4.90654466
]
] | [
69,
69,
30,
29
] | [
1,
1,
1
] | -0.31179 | 0 | 0.013768 | 225 | 225 | [
"Cu",
"Tm",
"Zn"
] |
mp-865715 | mp-865715 | Li2PrTl | # generated using pymatgen
data_Li2PrTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98970324
_cell_length_b 4.98970324
_cell_length_c 4.98970324
_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_Li2PrTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05650599
_cell_length_b 7.05650599
_cell_length_c 7.05650599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3212097631855215,
3.0555567264779966,
7.48455486
],
[
1.4404032543951755,
1.0185189088259978,
2.494851620000001
],
[
2.8808065087903483,
2.037037817651997,
4.98970324
],
[
0,
0,
0
]
] | [
[
4.3212097631855215,
0,
2.4948516200000004
],
[
1.440403254395174,
4.074075635303997,
2.4948516200000004
],
[
0,
0,
4.98970324
]
] | [
3,
3,
59,
81
] | [
1,
1,
1
] | -0.264493 | 0 | 0 | 225 | 225 | [
"Li",
"Pr",
"Tl"
] |
mp-1104317 | mp-1104317 | Lu(GaFe)6 | # generated using pymatgen
data_Lu(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03507400
_cell_length_b 6.56599429
_cell_length_c 6.56599429
_cell_angle_alpha 80.63382557
_cell_angle_beta 67.45428033
_cell_angle_gamma 67.45428033
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03507400
_cell_length_b 8.49659200
_cell_length_c 8.65477200
_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
],
[
1.5231629032787206,
4.046521570878644,
2.897037210462135
],
[
0.7590846727911399,
2.0166277001368313,
4.737529929286702
],
[
3.0934514452464468,
3.9861144146915177,
5.680559351257946
],
[
3.839058924869863,
2.0770348563239587,
... | [
[
4.650262794046449,
0,
1.9305507327659936
],
[
2.2822475760698606,
6.063149271015476,
1.0685728497488374
],
[
0,
0,
6.56599429
]
] | [
71,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.321798 | 0 | 0 | 71 | 71 | [
"Fe",
"Ga",
"Lu"
] |
mp-972120 | mp-972120 | Sr(GaAs)2 | # generated using pymatgen
data_Sr(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09819100
_cell_length_b 9.68460200
_cell_length_c 12.64997188
_cell_angle_alpha 84.39203989
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68460200
_cell_length_b 4.09819100
_cell_length_c 12.64997188
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.60796011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.098191,
4.819124939584344,
-0.47319529929743437
],
[
0,
0,
6.3249859399999995
],
[
2.0490955,
1.9109758035427753,
9.652367462368435
],
[
2.0490954999999995,
7.727274075625913,
2.0512138190366955
],
[
2.0490954999999995,
7.743842227168203,
... | [
[
4.098191,
0,
2.5094182452222453e-16
],
[
-5.901725931953149e-16,
9.638249879168688,
-0.9463905985948694
],
[
0,
0,
12.64997188
]
] | [
38,
38,
38,
38,
31,
31,
31,
31,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.64804 | 0.7366 | 0 | 10 | 10 | [
"As",
"Ga",
"Sr"
] |
mp-568656 | mp-568656 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09465488
_cell_length_b 3.09465488
_cell_length_c 25.30910000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001889
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09465488
_cell_length_b 3.09465488
_cell_length_c 25.30910000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
20.249355346199998
],
[
0,
0,
15.1866242186
],
[
1.5473269982035667,
0.8933499990322417,
17.7168508729
],
[
0,
0,
10.124677673099997
],
[
1.5473269982035667,
0.8933499990322417,
0.0007845820999979199
],
[
1.5473269982035667,... | [
[
3.094653996407134,
0,
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],
[
-1.5473269982035673,
2.6800499970967246,
1.8949295966288683e-16
],
[
0,
0,
25.3091
]
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.204721 | 2.0411 | 0 | 156 | 156 | [
"Si",
"C"
] |
mp-755748 | mp-755748 | TiVO4 | # generated using pymatgen
data_TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78782855
_cell_length_b 9.69104295
_cell_length_c 3.78743139
_cell_angle_alpha 90.00098552
_cell_angle_beta 89.59299641
_cell_angle_gamma 90.00097563
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78762997
_cell_length_b 3.78762997
_cell_length_c 9.69104295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.9206299474259327,
3.787714043407965,
7.26664458758398
],
[
0.013464687762407397,
1.8938551278374915,
2.424954089568317
],
[
1.90719198693775,
1.8938892174343305,
4.845150201320827
],
[
3.7874241912723203,
0.00005302826174928355,
9.690788292329707
],
... | [
[
3.787431389439726,
0,
0.00006514597436314664
],
[
0.026906812377352606,
3.7877329820728756,
0.00006449897705320319
],
[
0,
0,
9.691042949999998
]
] | [
22,
22,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.949227 | 0 | 0.041725 | 119 | 119 | [
"O",
"Ti",
"V"
] |
mp-1112891 | mp-1112891 | Cs2InAsI6 | # generated using pymatgen
data_Cs2InAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65999332
_cell_length_b 8.65999332
_cell_length_c 8.65999332
_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_Cs2InAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.24708000
_cell_length_b 12.24708000
_cell_length_c 12.24708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4999247372411806,
1.767713734159238,
4.32999666
],
[
7.499774211723541,
5.303141202477711,
12.989989979999999
],
[
4.99984947448236,
3.535427468318474,
8.659993319999998
],
[
0,
0,
0
],
[
3.687858973281343,
5.39086222882163,
6.387559112... | [
[
7.499774211723542,
0,
4.329996659999999
],
[
2.4999247372411793,
7.070854936636948,
4.329996659999999
],
[
0,
0,
8.65999332
]
] | [
55,
55,
49,
33,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.042767 | 0.1191 | 0.06566 | 225 | 225 | [
"As",
"Cs",
"I",
"In"
] |
mp-2432 | mp-2432 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26462937
_cell_length_b 6.26462937
_cell_length_c 10.00743700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999337
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26462937
_cell_length_b 6.26462937
_cell_length_c 10.00743700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.132314998896814,
1.8084426661618942,
5.623879370890001
],
[
1.3964892206399655e-15,
3.6168853323237884,
0.6201608708899994
],
[
1.3964892206399655e-15,
3.6168853323237884,
4.38355762911
],
[
3.132314998896814,
1.8084426661618942,
9.38727612911
],
[... | [
[
6.2646299977936275,
0,
1.7746252465936088e-15
],
[
-3.132314998896813,
5.425327998485682,
3.8359791529074996e-16
],
[
0,
0,
10.007437
]
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.106082 | 0 | 0 | 194 | 194 | [
"Ca",
"Mg"
] |
mp-989564 | mp-989564 | LaOsN3 | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95055500
_cell_length_b 3.95055500
_cell_length_c 3.95055500
_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_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95055500
_cell_length_b 3.95055500
_cell_length_c 3.95055500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9752774999999998,
1.9752775,
1.9752775000000002
],
[
0,
0,
0
],
[
1.9752775,
0,
1.209508633901393e-16
],
[
-1.209508633901393e-16,
1.9752775,
1.209508633901393e-16
],
[
0,
0,
1.9752775
]
] | [
[
3.950555,
0,
2.419017267802786e-16
],
[
-2.419017267802786e-16,
3.950555,
2.419017267802786e-16
],
[
0,
0,
3.950555
]
] | [
57,
76,
7,
7,
7
] | [
1,
1,
1
] | -0.560243 | 0 | 0.05319 | 221 | 221 | [
"La",
"Os",
"N"
] |
mp-558071 | mp-558071 | RbS | # generated using pymatgen
data_RbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13435167
_cell_length_b 6.13435167
_cell_length_c 6.13435167
_cell_angle_alpha 131.11278362
_cell_angle_beta 111.66295995
_cell_angle_gamma 88.47062930
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07675800
_cell_length_b 6.89045800
_cell_length_c 8.79029000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbS... | [
[
1.6736755756128723,
1.2070444567892262,
2.4522062769110287
],
[
4.707055616010024,
4.215900254525873,
8.047366366353382
],
[
4.893915451387629,
0.8391573105183211,
7.636268127190804
],
[
6.1085387470965085,
4.583787400796778,
4.964053967194951
]
] | [
[
4.621723006861241,
0,
2.1007494511213447
],
[
1.759008184761656,
5.4229447113150995,
2.264471522274652
],
[
0,
0,
6.134351669868413
]
] | [
37,
37,
16,
16
] | [
1,
1,
1
] | -1.156004 | 1.7677 | 0.003935 | 71 | 71 | [
"Rb",
"S"
] |
mp-1071278 | mp-1071278 | CaSnAu | # generated using pymatgen
data_CaSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06167952
_cell_length_b 6.06167952
_cell_length_c 6.06167952
_cell_angle_alpha 133.20785274
_cell_angle_beta 104.93049309
_cell_angle_gamma 93.30814365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81400400
_cell_length_b 7.38606600
_cell_length_c 8.32149200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6447662746792115,
1.7288394596066752,
3.6992173208446415
],
[
4.4497668826571175,
4.867376061858924,
7.900300386888744
],
[
4.960310992931541,
1.700313636143057,
6.720280705341742
],
[
5.759064811065023,
3.9666140794283304,
4.87412244587496
],
[
... | [
[
4.418205442904928,
0,
1.9115687659503195
],
[
1.9469169225172982,
5.523978207517255,
1.5617739474321028
],
[
0,
0,
6.061679519589634
]
] | [
20,
20,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.724992 | 0 | 0.012978 | 44 | 44 | [
"Au",
"Ca",
"Sn"
] |
mp-1213021 | mp-1213021 | Eu2MgPtO6 | # generated using pymatgen
data_Eu2MgPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70614100
_cell_length_b 5.54268600
_cell_length_c 9.64720622
_cell_angle_alpha 54.95401404
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2MgPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54268600
_cell_length_b 5.70614100
_cell_length_c 9.64720622
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.04598596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.472099515960309,
2.5326878012729996,
1.996236896516468
],
[
0.07058610133627144,
3.1734531987269996,
5.903908361347176
],
[
2.841928909984563,
5.385758301273,
1.9558954434661961
],
[
2.700756707312019,
0.320382698727,
5.944249814397446
],
[
-1.... | [
[
5.5426856172965815,
0,
0.002059711050842543
],
[
-3.4940036555667385e-16,
5.706141,
3.4940036555667385e-16
],
[
0,
0,
7.8980855468127995
]
] | [
63,
63,
63,
63,
12,
12,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.531785 | 0 | 0.017341 | 14 | 14 | [
"Eu",
"Mg",
"O",
"Pt"
] |
mp-1079017 | mp-1079017 | CeCdCu | # generated using pymatgen
data_CeCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52072620
_cell_length_b 7.52072620
_cell_length_c 4.07549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000175
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52072620
_cell_length_b 7.52072620
_cell_length_c 4.07549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0377450000000015,
3.8349627840237477,
-2.2141167176001257
],
[
2.037745000000001,
2.678177045229701,
1.5462463470678647
],
[
2.037745000000003,
6.513139829253449,
0.6678707683973371
],
[
4.075490000000001,
1.625842529877392,
-0.9386805891789645
],
... | [
[
4.07549,
0,
2.4955178917285233e-16
],
[
2.493600328201417e-15,
6.513139829253449,
-3.760362901067463
],
[
0,
0,
7.5207262
]
] | [
58,
58,
58,
48,
48,
48,
29,
29,
29
] | [
1,
1,
1
] | -0.168153 | 0 | 0.04695 | 189 | 189 | [
"Cd",
"Ce",
"Cu"
] |
mp-754759 | mp-754759 | Y2O3 | # generated using pymatgen
data_Y2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10017466
_cell_length_b 6.10017466
_cell_length_c 6.10017485
_cell_angle_alpha 57.07797340
_cell_angle_beta 57.07797340
_cell_angle_gamma 57.07797476
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2... | # generated using pymatgen
data_Y2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82879798
_cell_length_b 5.82879798
_cell_length_c 15.26383070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.444560413346118,
3.076579825972435,
4.0277538337024605
],
[
5.9408486027490435,
4.112329063070131,
7.376574773699505
],
[
0.9827574079810639,
0.6802768629582462,
4.293094197901805
],
[
2.4790455973839904,
1.7160261000559427,
7.64191513789885
],
[
... | [
[
5.120553627988957,
0,
2.784747060800656
],
[
1.803052382741152,
4.792605926028378,
2.7847470608006564
],
[
0,
0,
6.10017485
]
] | [
39,
39,
39,
39,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.919428 | 4.4555 | 0.051492 | 167 | 167 | [
"Y",
"O"
] |
mp-1100994 | mp-1100994 | TlCu7Se4 | # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00835186
_cell_length_b 7.68129453
_cell_length_c 7.59139861
_cell_angle_alpha 87.20526420
_cell_angle_beta 74.62234140
_cell_angle_gamma 75.52254846
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00835186
_cell_length_b 7.58669128
_cell_length_c 7.68129453
_cell_angle_alpha 85.22194410
_cell_angle_beta 75.52254846
_cell_angle_gamma 74.75213784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9042250813176234,
7.2523518296250336,
8.2397523183429
],
[
3.2055516153731523,
2.924249601890788,
3.581817444355793
],
[
4.056556228842603,
3.986277831544471,
8.020678832033298
],
[
4.52886423118081,
2.573972538543367,
5.826551100559603
],
[
5.... | [
[
3.881071060558912,
0,
1.0020838569987933
],
[
1.897532610053913,
7.31832654341391,
0.6319424309984839
],
[
0,
0,
7.68129453
]
] | [
81,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.282347 | 0.455 | 0.03457 | 1 | 1 | [
"Cu",
"Se",
"Tl"
] |
mp-1079776 | mp-1079776 | Hf2Co7 | # generated using pymatgen
data_Hf2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66883152
_cell_length_b 4.73313038
_cell_length_c 6.26332539
_cell_angle_alpha 82.16818733
_cell_angle_beta 73.96142306
_cell_angle_gamma 60.44836794
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66883152
_cell_length_b 8.23481000
_cell_length_c 6.26332539
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.03857694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.45028062769622734,
0,
1.5816461531392512
],
[
4.036820794289097,
0,
5.9716050451779505
],
[
3.3653262983987275,
2.058702500018564,
4.09910714349382
],
[
1.1217755874060653,
2.058702500018564,
3.45414423933522
],
[
3.9346206367027934,
2.7337... | [
[
4.487101421985325,
0,
1.2899258083172012
],
[
2.2435511748121306,
4.117405000037128,
0.6449630886704398
],
[
0,
0,
6.26332539
]
] | [
72,
72,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.255046 | 0 | 0.008022 | 12 | 12 | [
"Co",
"Hf"
] |
mp-1104546 | mp-1104546 | Co(BMo)3 | # generated using pymatgen
data_Co(BMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16269700
_cell_length_b 4.52843121
_cell_length_c 10.79061200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.43865900
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Co(BMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16269700
_cell_length_b 8.48670200
_cell_length_c 10.79061200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5813485,
0,
5.395306
],
[
1.5813485,
0,
9.682966894307342e-17
],
[
1.5813489129718914,
3.508708129594065,
4.284067195016
],
[
8.646682634102867e-8,
0.7346428722466855,
6.506544804984
],
[
1.5813489129718914,
3.508708129594065,
1.1112388... | [
[
3.162697,
0,
1.9365933788614684e-16
],
[
-1.5813480005612823,
4.24335100184075,
2.772864393242738e-16
],
[
0,
0,
10.790612
]
] | [
27,
27,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.497136 | 0 | 0 | 63 | 63 | [
"B",
"Co",
"Mo"
] |
mp-1077854 | mp-1077854 | Rh3(PbSe)2 | # generated using pymatgen
data_Rh3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96564894
_cell_length_b 5.96564894
_cell_length_c 5.96564896
_cell_angle_alpha 58.49770610
_cell_angle_beta 58.49770610
_cell_angle_gamma 58.49771502
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rh3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82967760
_cell_length_b 5.82967760
_cell_length_c 14.77651136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.4160430999271396,
2.3887452183778484,
2.848402308009515
],
[
4.28887265268717,
4.777490436755697,
10.238252422014272
],
[
0.8728295527600304,
2.3887452183778484,
7.389850114004757
],
[
0,
0,
0
],
[
3.4160430999271396,
2.3887452183778484,
... | [
[
5.086427094334218,
0,
2.848402308009515
],
[
1.7456591055200608,
4.777490436755697,
2.848402308009515
],
[
0,
0,
5.96564896
]
] | [
45,
45,
45,
82,
82,
34,
34
] | [
1,
1,
1
] | -0.448514 | 0 | 0.006709 | 166 | 166 | [
"Pb",
"Rh",
"Se"
] |
mp-1188769 | mp-1188769 | ErMoC2 | # generated using pymatgen
data_ErMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36321900
_cell_length_b 5.67741900
_cell_length_c 10.76234700
_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_ErMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36321900
_cell_length_b 5.67741900
_cell_length_c 10.76234700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.84080475,
0.48403971168300003,
9.282976306074001
],
[
0.8408047499999998,
3.3227492116830004,
6.860544193926
],
[
2.5224142499999993,
5.193379288317001,
1.4793706939260005
],
[
2.5224142499999997,
2.354669788317,
3.901802806074
],
[
0.840804749... | [
[
3.363219,
0,
2.059377691590781e-16
],
[
-3.4764165028841836e-16,
5.677419,
3.4764165028841836e-16
],
[
0,
0,
10.762347
]
] | [
68,
68,
68,
68,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.275555 | 0 | 0.055096 | 62 | 62 | [
"C",
"Er",
"Mo"
] |
mp-1184070 | mp-1184070 | Dy2ZnPt | # generated using pymatgen
data_Dy2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98915312
_cell_length_b 4.98915312
_cell_length_c 4.98915312
_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_Dy2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05572801
_cell_length_b 7.05572801
_cell_length_c 7.05572801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4402444484301304,
1.0184066160512235,
2.4945765599999996
],
[
4.320733345290392,
3.0552198481536714,
7.48372968
],
[
0,
0,
0
],
[
2.8804888968602618,
2.036813232102447,
4.989153119999999
]
] | [
[
4.3207333452903915,
0,
2.4945765600000005
],
[
1.4402444484301304,
4.073626464204896,
2.49457656
],
[
0,
0,
4.989153119999999
]
] | [
66,
66,
30,
78
] | [
1,
1,
1
] | -0.793188 | 0 | 0.026281 | 225 | 225 | [
"Dy",
"Pt",
"Zn"
] |
mp-1220051 | mp-1220051 | NdHoAl4 | # generated using pymatgen
data_NdHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61891938
_cell_length_b 5.61891938
_cell_length_c 5.61891938
_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_NdHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94635199
_cell_length_b 7.94635199
_cell_length_c 7.94635199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.866126924896707,
3.4408713467089043,
8.42837907
],
[
3.244081372513188,
4.0132258865204635,
5.618919379999999
],
[
2.433590626198551,
1.720811875288359,
4.215108228318629
],
[
2.433590626198551,
1.720811875288359,
7.0227305... | [
[
4.866126924896708,
0,
2.8094596899999997
],
[
1.6220423082989017,
4.587828462278539,
2.8094596899999997
],
[
0,
0,
5.61891938
]
] | [
60,
67,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.498135 | 0 | 0.008911 | 216 | 216 | [
"Al",
"Ho",
"Nd"
] |
mp-1246073 | mp-1246073 | Sr4SnN4 | # generated using pymatgen
data_Sr4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47230646
_cell_length_b 6.53397410
_cell_length_c 9.63897472
_cell_angle_alpha 71.38092844
_cell_angle_beta 79.42108475
_cell_angle_gamma 67.89975121
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47230646
_cell_length_b 6.53397410
_cell_length_c 9.63897472
_cell_angle_alpha 71.38092844
_cell_angle_beta 79.42108475
_cell_angle_gamma 67.89975121
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.121351955437531,
3.35978605139811,
3.817362553814826
],
[
2.352101445746144,
2.461200376520339,
9.095993507237015
],
[
5.203888158422446,
1.3397698782225662,
10.819560856860853
],
[
3.2695652427612285,
4.481216549695883,
2.09379520419099
],
[
5... | [
[
6.362296514211648,
0,
1.1882482810456934
],
[
2.1111568869720263,
5.82098642791845,
2.0861330600061487
],
[
0,
0,
9.63897472
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.685152 | 0.6577 | 0.022801 | 2 | 2 | [
"N",
"Sn",
"Sr"
] |
mp-997163 | mp-997163 | MnAuO2 | # generated using pymatgen
data_MnAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41941943
_cell_length_b 6.41941943
_cell_length_c 6.41941913
_cell_angle_alpha 28.51614906
_cell_angle_beta 28.51614906
_cell_angle_gamma 28.51614811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16207601
_cell_length_b 3.16207601
_cell_length_c 18.46305301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2490282779233772,
1.3544025209155506,
3.9884966134315665
],
[
0,
0,
0
],
[
0.5031705985632414,
0.3030177671993943,
4.439349894096536
],
[
3.994885957283513,
2.405787274631707,
3.5376433327665966
]
] | [
[
3.0646721747427548,
0,
0.7787870484315667
],
[
1.4333843811039997,
2.7088050418311007,
0.7787870484315668
],
[
0,
0,
6.41941913
]
] | [
25,
79,
8,
8
] | [
1,
1,
1
] | -1.353949 | 0 | 0.021149 | 166 | 166 | [
"Au",
"Mn",
"O"
] |
mp-1188905 | mp-1188905 | U3Co3Sb4 | # generated using pymatgen
data_U3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06923154
_cell_length_b 8.06923154
_cell_length_c 8.06923154
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31754600
_cell_length_b 9.31754600
_cell_length_c 9.31754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.181292370505576,
0.8235624953676998,
3.362179807364387
],
[
3.3283881995030016,
2.4706874861031,
-0.6724359621884068
],
[
-4.65863766673965e-16,
1.6471249907353989,
2.0173078849999997
],
[
-9.992007221626409e-16,
4.941374972206199,
-2.0173078849999997
... | [
[
7.607744456006862,
0,
-2.689743847859216
],
[
-3.803872228003431,
6.588499962941598,
-2.6897438460703924
],
[
0,
0,
8.06923154
]
] | [
92,
92,
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.487607 | 0 | 0 | 220 | 220 | [
"Co",
"Sb",
"U"
] |
mp-562561 | mp-562561 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76422400
_cell_length_b 3.93003200
_cell_length_c 7.49184162
_cell_angle_alpha 76.57475125
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93003200
_cell_length_b 3.76422400
_cell_length_c 7.49184162
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.42524875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.823168,
1.3102476077571061,
1.9024774453910083
],
[
0.9410559999999999,
2.5123909958054633,
4.676902872647527
],
[
2.823168,
3.445149218822162,
1.5990308511773916
],
[
0.9410559999999996,
0.3774893847404074,
4.980349466861143
],
[
0.94105599999... | [
[
3.764224,
0,
2.304922436436823e-16
],
[
-2.340691065075004e-16,
3.8226386035625692,
-0.9124613019614652
],
[
0,
0,
7.49184162
]
] | [
42,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.886116 | 1.7644 | 0.038458 | 11 | 11 | [
"Mo",
"O"
] |
mp-973653 | mp-973653 | Lu2ZnAg | # generated using pymatgen
data_Lu2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99823378
_cell_length_b 4.99823378
_cell_length_c 4.99823378
_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_Lu2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06857000
_cell_length_b 7.06857000
_cell_length_c 7.06857000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.328597427533521,
3.060780594035598,
7.49735067
],
[
1.4428658091778401,
1.0202601980118655,
2.499116889999999
],
[
0,
0,
0
],
[
2.8857316183556807,
2.040520396023732,
4.99823378
]
] | [
[
4.328597427533521,
0,
2.4991168900000003
],
[
1.4428658091778404,
4.081040792047464,
2.4991168900000003
],
[
0,
0,
4.99823378
]
] | [
71,
71,
30,
47
] | [
1,
1,
1
] | -0.350076 | 0 | 0 | 225 | 225 | [
"Lu",
"Zn",
"Ag"
] |
mp-1078841 | mp-1078841 | LaMgPd | # generated using pymatgen
data_LaMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77101217
_cell_length_b 7.77101217
_cell_length_c 4.16330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000144
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77101217
_cell_length_b 7.77101217
_cell_length_c 4.16330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0816510000000013,
3.9394981553982964,
-2.274470254484314
],
[
2.081651000000001,
2.790395699286318,
1.6110358016355901
],
[
2.081651,
6.437504784495129e-17,
4.54894070698941
],
[
6.136036723976866e-16,
1.602697301917722,
6.845694478161766
],
[
... | [
[
4.163302,
0,
2.549287234091887e-16
],
[
2.5765860959146348e-15,
6.729893854684614,
-3.885505915859315
],
[
0,
0,
7.77101217
]
] | [
57,
57,
57,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | -0.665769 | 0 | 0 | 189 | 189 | [
"La",
"Mg",
"Pd"
] |
mp-1518347 | mp-1518347 | BaNdEuSbO6 | # generated using pymatgen
data_BaNdEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03100127
_cell_length_b 6.08249092
_cell_length_c 8.56877195
_cell_angle_alpha 90.39493803
_cell_angle_beta 90.34250939
_cell_angle_gamma 90.19690465
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaNdEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03100127
_cell_length_b 6.08249092
_cell_length_c 8.56877195
_cell_angle_alpha 90.39493803
_cell_angle_beta 90.34250939
_cell_angle_gamma 90.19690465
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9875033699066824,
3.204847347481112,
6.43347809923445
],
[
3.064544403901598,
2.877462287193249,
2.141167332172728
],
[
6.041470641873369,
3.0411548173371807,
-0.015089563159215169
],
[
3.0154467549692283,
0,
4.266359671137197
],
[
0.0474867364... | [
[
6.030893509938457,
0,
-0.036052607725606534
],
[
0.02115426386982461,
6.0823096346743615,
0.04192608913278272
],
[
0,
0,
8.56877195
]
] | [
56,
56,
60,
60,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.982682 | 0.1502 | 0.038169 | 2 | 2 | [
"Ba",
"Eu",
"Nd",
"O",
"Sb"
] |
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