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-975997 | mp-975997 | NaLi2Pb | # generated using pymatgen
data_NaLi2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98083047
_cell_length_b 4.98083047
_cell_length_c 4.98083047
_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_NaLi2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04395800
_cell_length_b 7.04395800
_cell_length_c 7.04395800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.875683812642391,
2.0334155244678183,
4.980830469999999
],
[
4.313525718963586,
3.0501232867017283,
7.471245704999999
],
[
1.4378419063211951,
1.0167077622339094,
2.490415235
],
[
0,
0,
0
]
] | [
[
4.313525718963586,
0,
2.4904152349999995
],
[
1.437841906321195,
4.066831048935637,
2.490415235
],
[
0,
0,
4.980830469999999
]
] | [
11,
3,
3,
82
] | [
1,
1,
1
] | -0.246493 | 0 | 0.020589 | 225 | 225 | [
"Na",
"Li",
"Pb"
] |
mp-675406 | mp-675406 | Yb(HoS2)2 | # generated using pymatgen
data_Yb(HoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19842247
_cell_length_b 7.19842247
_cell_length_c 7.19842247
_cell_angle_alpha 109.39706072
_cell_angle_beta 109.39706072
_cell_angle_gamma 109.61964249
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(HoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31962800
_cell_length_b 8.31962800
_cell_length_c 8.29679000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5485222092764843,
1.4686935685236424,
3.5992112349465675
],
[
0,
0,
0
],
[
3.4094175510384424,
4.419022833296759,
-1.2158199662272429
],
[
-0.8515632448959963,
2.924445009321455,
4.8018517249398736
],
[
0.44515543745039005,
3.67173392130910... | [
[
6.789837826826652,
0,
-2.390687839319864
],
[
-3.385586816547365,
5.874774274094571,
-2.4170467915740033
],
[
0,
0,
7.19842247
]
] | [
70,
70,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.390186 | 2.3618 | 0.01678 | 122 | 122 | [
"Ho",
"S",
"Yb"
] |
mp-754656 | mp-754656 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10737297
_cell_length_b 5.08584203
_cell_length_c 5.12107447
_cell_angle_alpha 106.00503957
_cell_angle_beta 86.70487350
_cell_angle_gamma 84.84339280
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50658926
_cell_length_b 2.85835409
_cell_length_c 5.43594458
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.54960101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8329323825089507,
2.42947581058755,
1.6807879558175551
],
[
1.5511141487789197,
0.000004858941902891565,
2.47123149623885
],
[
1.2818193109282547,
2.429461233761841,
-0.7904407358651937
],
[
-0.5385892664613102,
4.858937044349391,
3.7187921647181588
... | [
[
3.102235579227222,
0,
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],
[
-0.5385991117671597,
4.858941903291294,
-1.402278050658331
],
[
0,
0,
5.12107447
]
] | [
3,
3,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.15987 | 1.7169 | 0 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-1173991 | mp-1173991 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96564531
_cell_length_b 12.17059035
_cell_length_c 5.09098798
_cell_angle_alpha 83.91050841
_cell_angle_beta 91.20209947
_cell_angle_gamma 86.00640453
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96564531
_cell_length_b 5.09098798
_cell_length_c 12.17059035
_cell_angle_alpha 96.08949159
_cell_angle_beta 93.99359547
_cell_angle_gamma 91.20209947
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6189332071842975,
1.518143391912741,
9.388548835548733
],
[
1.0675932072182324,
4.04813780252458,
9.221879417812078
],
[
0.9197631210005115,
0.47338594965228253,
7.286009051398279
],
[
1.3599829771957395,
2.562642764420527,
11.69744159851814
],
[
... | [
[
2.958444252882585,
0,
-0.2065422651928611
],
[
-0.14476814085219114,
5.060191228872834,
-0.5400606680152875
],
[
0,
0,
12.17059035
]
] | [
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3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.112984 | 0.7805 | 0.059031 | 2 | 2 | [
"Li",
"Mn",
"O"
] |
mp-1188908 | mp-1188908 | La2Ni7 | # generated using pymatgen
data_La2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01598214
_cell_length_b 5.01598200
_cell_length_c 12.66106125
_cell_angle_alpha 78.57488871
_cell_angle_beta 78.57488993
_cell_angle_gamma 60.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01598214
_cell_length_b 5.01598214
_cell_length_c 36.97623600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.36796513576402073,
0.21823013757927018,
10.840276458024954
],
[
6.906517116455503,
4.096067898900781,
3.807985860539662
],
[
1.0684468552769948,
0.6336668384060441,
7.374115297681496
],
[
6.206035396942528,
3.680631198074008,
7.27414702088312
],
[
... | [
[
4.916587569253045,
0,
0.9936005727607148
],
[
2.3578946829664775,
4.314298036480052,
0.9936004958039025
],
[
0,
0,
12.66106125
]
] | [
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57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.315339 | 0 | 0 | 166 | 166 | [
"La",
"Ni"
] |
mp-1095675 | mp-1095675 | CeAsS | # generated using pymatgen
data_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94165900
_cell_length_b 3.95095900
_cell_length_c 17.08364700
_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_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94165900
_cell_length_b 3.95095900
_cell_length_c 17.08364700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0821368968010003,
0.98773975,
14.596319247741
],
[
2.830351603199,
0.98773975,
6.054495747741
],
[
0.8595221031989998,
2.96321925,
2.487327752259
],
[
1.1113073968009997,
2.96321925,
11.029151252259
],
[
3.07086769372,
2.96321925,
8.565... | [
[
3.941659,
0,
2.4135700388401784e-16
],
[
-2.4192646464562136e-16,
3.950959,
2.4192646464562136e-16
],
[
0,
0,
17.083647
]
] | [
58,
58,
58,
58,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.755442 | 0 | 0 | 62 | 62 | [
"As",
"Ce",
"S"
] |
mp-1226697 | mp-1226697 | CeYFe17 | # generated using pymatgen
data_CeYFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42949932
_cell_length_b 6.42949932
_cell_length_c 6.42949933
_cell_angle_alpha 82.51620078
_cell_angle_beta 82.51620078
_cell_angle_gamma 82.51620453
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeYFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47989385
_cell_length_b 8.47989385
_cell_length_c 12.50281398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.437669743571237,
2.1712253509030273,
2.778837163803132
],
[
4.688271583622642,
4.175829864207483,
5.344425078471279
],
[
1.480604085364517,
4.155401983612606,
4.899918561794554
],
[
4.665336872386562,
4.155401983612606,
2.106186226417159
],
[
4... | [
[
6.374731101934288,
0,
0.8374155980826445
],
[
0.7346028212151133,
6.3322630486289135,
0.8374155980826445
],
[
0,
0,
6.42949933
]
] | [
58,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.005483 | 0 | 0.031814 | 160 | 160 | [
"Ce",
"Fe",
"Y"
] |
mp-1215686 | mp-1215686 | ZnNi4O5 | # generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95056631
_cell_length_b 7.95056631
_cell_length_c 7.95056631
_cell_angle_alpha 158.21275280
_cell_angle_beta 149.03099613
_cell_angle_gamma 38.18541706
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00509400
_cell_length_b 4.24524800
_cell_length_c 15.02642000
_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
],
[
1.091251851472056,
1.631332672711663,
5.670188858652942
],
[
2.1847090857860314,
3.2659622132187915,
3.401270665956806
],
[
0.5481073230352385,
0.8193758232929843,
2.8479878702868606
],
[
1.6415645573492128,
2.4540053638001122,
... | [
[
2.9509414580895106,
0,
-0.5679211769439905
],
[
-0.2181250492682418,
4.085338036511776,
-1.133386596812342
],
[
0,
0,
7.950566309999999
]
] | [
30,
28,
28,
28,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.283981 | 0 | 0.048666 | 71 | 71 | [
"Ni",
"O",
"Zn"
] |
mp-6140 | mp-6140 | PrNi2B2C | # generated using pymatgen
data_PrNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63293197
_cell_length_b 5.63293197
_cell_length_c 5.63293197
_cell_angle_alpha 141.37650672
_cell_angle_beta 141.37650672
_cell_angle_gamma 55.76911094
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72571000
_cell_length_b 3.72571000
_cell_length_c 9.95780399
_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
],
[
2.5291154622746586,
0.8723663546729002,
1.5843443244894262
],
[
0.5551941712240702,
2.6170990640187006,
1.5843443246382325
],
[
2.005930119100034,
2.2694296664927815,
0.09134282557957926
],
[
1.0783795143986945,
1.220035752198819... | [
[
3.516076107799953,
0,
-1.2321216605849767
],
[
-0.43176647430122383,
3.489465418691601,
-1.2321216602873641
],
[
0,
0,
5.63293197
]
] | [
59,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | -0.433042 | 0 | 0 | 139 | 139 | [
"B",
"C",
"Ni",
"Pr"
] |
mp-1184762 | mp-1184762 | GdErIn2 | # generated using pymatgen
data_GdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37181809
_cell_length_b 5.37181809
_cell_length_c 5.37181809
_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_GdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59689800
_cell_length_b 7.59689800
_cell_length_c 7.59689800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1014206202992,
2.1930355519253535,
5.371818089999999
],
[
4.6521309304488,
3.2895533278880302,
8.057727134999999
],
[
1.5507103101496,
1.0965177759626767,
2.685909045
]
] | [
[
4.652130930448801,
0,
2.6859090450000003
],
[
1.5507103101495991,
4.386071103850707,
2.685909045
],
[
0,
0,
5.371818089999999
]
] | [
64,
68,
49,
49
] | [
1,
1,
1
] | -0.454867 | 0 | 0 | 225 | 225 | [
"Er",
"Gd",
"In"
] |
mp-1223084 | mp-1223084 | LaGa2Pt3 | # generated using pymatgen
data_LaGa2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64649155
_cell_length_b 5.64649155
_cell_length_c 4.08547700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999478
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaGa2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64649155
_cell_length_b 5.64649155
_cell_length_c 4.08547700
_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
],
[
4.085477000000001,
1.630001793923103,
2.8232456264967554
],
[
4.085477000000001,
3.260003587846206,
-2.970064891369693e-7
],
[
2.042738500000001,
2.445002690884654,
4.234868439745133
],
[
2.042738500000001,
2.445002690884654,
... | [
[
4.085477,
0,
2.5016331655200657e-16
],
[
1.8721721542226302e-15,
4.890005381769309,
-2.8232462205097337
],
[
0,
0,
5.64649155
]
] | [
57,
31,
31,
78,
78,
78
] | [
1,
1,
1
] | -0.922239 | 0 | 0 | 191 | 191 | [
"Ga",
"La",
"Pt"
] |
mp-998147 | mp-998147 | TlCuCl3 | # generated using pymatgen
data_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86670500
_cell_length_b 4.86670500
_cell_length_c 4.86670500
_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_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86670500
_cell_length_b 4.86670500
_cell_length_c 4.86670500
_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
],
[
2.4333525,
2.4333525,
2.4333525000000003
],
[
-1.4899986751611047e-16,
2.4333525,
2.4333525
],
[
2.4333525,
0,
2.4333525
],
[
2.4333525,
2.4333525,
2.9799973503222093e-16
]
] | [
[
4.866705,
0,
2.9799973503222093e-16
],
[
-2.9799973503222093e-16,
4.866705,
2.9799973503222093e-16
],
[
0,
0,
4.866705
]
] | [
81,
29,
17,
17,
17
] | [
1,
1,
1
] | -1.063378 | 0 | 0.017409 | 221 | 221 | [
"Tl",
"Cu",
"Cl"
] |
mp-1226616 | mp-1226616 | CeDyC4 | # generated using pymatgen
data_CeDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71859800
_cell_length_b 3.71859800
_cell_length_c 6.26284500
_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_CeDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71859800
_cell_length_b 3.71859800
_cell_length_c 6.26284500
_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
],
[
1.8592989999999998,
1.859299,
3.1314225000000007
],
[
0,
0,
2.4811012008900004
],
[
1.8592989999999998,
1.859299,
5.604006231690001
],
[
1.8592989999999998,
1.859299,
0.6588387683100003
],
[
0,
0,
3.7817437991... | [
[
3.718598,
0,
2.276984569007875e-16
],
[
-2.276984569007875e-16,
3.718598,
2.276984569007875e-16
],
[
0,
0,
6.262845
]
] | [
58,
66,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.166405 | 0 | 0.064109 | 123 | 123 | [
"C",
"Ce",
"Dy"
] |
mp-1217985 | mp-1217985 | Ta2MnV3 | # generated using pymatgen
data_Ta2MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95752527
_cell_length_b 4.95752527
_cell_length_c 4.95752534
_cell_angle_alpha 60.99440846
_cell_angle_beta 60.99440846
_cell_angle_gamma 60.99441320
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03185184
_cell_length_b 5.03185184
_cell_length_c 12.05134499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1548294533404118,
1.5353344362927557,
3.65858299440605
],
[
3.5967198599967976,
2.5626936972625325,
6.106700507099481
],
[
0,
0,
0
],
[
2.167857361994084,
2.1268767510883207e-17,
1.2019395403763826
],
[
0.7079172946745207,
2.049014066777644... | [
[
4.335714723988168,
0,
2.403879080752765
],
[
1.4158345893490414,
4.098028133555288,
2.4038790807527652
],
[
0,
0,
4.95752534
]
] | [
73,
73,
25,
23,
23,
23
] | [
1,
1,
1
] | -0.229329 | 0 | 0 | 166 | 166 | [
"Mn",
"Ta",
"V"
] |
mp-1078303 | mp-1078303 | Ba2YOsO6 | # generated using pymatgen
data_Ba2YOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98734182
_cell_length_b 5.98734182
_cell_length_c 5.98734182
_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_Ba2YOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46738000
_cell_length_b 8.46738000
_cell_length_c 8.46738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7283967057536518,
1.2221610312188955,
2.9936709099999996
],
[
5.185190117260957,
3.666483093656691,
8.98101273
],
[
3.4567934115073045,
2.4443220624377933,
5.987341819999999
],
[
0,
0,
0
],
[
5.289046018516282,
3.739920305700572,
5.9873... | [
[
5.185190117260956,
0,
2.9936709099999996
],
[
1.7283967057536533,
4.888644124875588,
2.9936709099999996
],
[
0,
0,
5.98734182
]
] | [
56,
56,
39,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.866969 | 0.0727 | 0 | 225 | 225 | [
"Ba",
"O",
"Os",
"Y"
] |
mp-16240 | mp-16240 | Ag3Sb | # generated using pymatgen
data_Ag3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94835800
_cell_length_b 5.31827200
_cell_length_c 6.08450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Ag3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94835800
_cell_length_b 5.31827200
_cell_length_c 6.08450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.474179,
1.754120335488,
2.58908662352113e-16
],
[
-2.182413463810166e-16,
3.564151664512,
3.042251
],
[
-5.0766267072179257e-17,
0.829076058624,
1.534712192966
],
[
2.4741789999999995,
4.489195941376,
1.5075388070340003
],
[
-5.0766267072179257... | [
[
4.948358,
0,
3.029995392867599e-16
],
[
-3.2565023908974965e-16,
5.318272,
3.2565023908974965e-16
],
[
0,
0,
6.084502
]
] | [
47,
47,
47,
47,
47,
47,
51,
51
] | [
1,
1,
1
] | -0.023702 | 0 | 0 | 59 | 59 | [
"Ag",
"Sb"
] |
mp-867251 | mp-867251 | LiZn2Pt | # generated using pymatgen
data_LiZn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32410363
_cell_length_b 4.32410363
_cell_length_c 4.32410363
_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_LiZn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11520600
_cell_length_b 6.11520600
_cell_length_c 6.11520600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.496522394784338,
1.7653079147360846,
4.324103630000001
],
[
3.7447835921765065,
2.647961872104126,
6.486155445
],
[
1.2482611973921687,
0.8826539573680419,
2.1620518150000008
],
[
0,
0,
0
]
] | [
[
3.7447835921765065,
0,
2.1620518150000003
],
[
1.2482611973921687,
3.5306158294721675,
2.162051815
],
[
0,
0,
4.324103629999999
]
] | [
3,
30,
30,
78
] | [
1,
1,
1
] | -0.561802 | 0 | 0 | 225 | 225 | [
"Li",
"Zn",
"Pt"
] |
mp-972541 | mp-972541 | SmTmTl2 | # generated using pymatgen
data_SmTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39590073
_cell_length_b 5.39590073
_cell_length_c 5.39590073
_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_SmTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63095599
_cell_length_b 7.63095599
_cell_length_c 7.63095599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1153247389859984,
2.2028672485352105,
5.39590073
],
[
1.557662369492999,
1.1014336242676048,
2.697950365
],
[
4.672987108478997,
3.304300872802816,
8.093851095000002
]
] | [
[
4.672987108478997,
0,
2.6979503650000005
],
[
1.5576623694929992,
4.405734497070421,
2.6979503650000005
],
[
0,
0,
5.39590073
]
] | [
62,
69,
81,
81
] | [
1,
1,
1
] | -0.333895 | 0 | 0 | 225 | 225 | [
"Sm",
"Tm",
"Tl"
] |
mp-607225 | mp-607225 | Mn2Ga5 | # generated using pymatgen
data_Mn2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84707400
_cell_length_b 8.84707400
_cell_length_c 2.70190800
_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_Mn2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84707400
_cell_length_b 8.84707400
_cell_length_c 2.70190800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3509539999999995,
6.004075617173999,
1.5805386171740003
],
[
1.3509539999999998,
2.842998382826,
7.2665353828259995
],
[
1.350954,
1.580538617174,
2.842998382826
],
[
1.3509539999999998,
7.2665353828259995,
6.004075617174
],
[
-2.70863521397994... | [
[
2.701908,
0,
1.6544414918953133e-16
],
[
-5.417270427959885e-16,
8.847074,
5.417270427959885e-16
],
[
0,
0,
8.847074
]
] | [
25,
25,
25,
25,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.133739 | 0 | 0.032227 | 127 | 127 | [
"Ga",
"Mn"
] |
mp-1212834 | mp-1212834 | GdNiPb | # generated using pymatgen
data_GdNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54018700
_cell_length_b 7.37289300
_cell_length_c 8.03890200
_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_GdNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54018700
_cell_length_b 7.37289300
_cell_length_c 8.03890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1350467499999999,
3.7815936841650006,
1.5703914667980003
],
[
3.4051402500000005,
3.591299315835,
6.468510533202001
],
[
3.40514025,
7.277745815835,
5.589842466798001
],
[
1.13504675,
0.09514718416500001,
2.449059533202
],
[
1.1350467499999997,... | [
[
4.540187,
0,
2.7800627385402126e-16
],
[
-4.514594906452963e-16,
7.372893,
4.514594906452963e-16
],
[
0,
0,
8.038902
]
] | [
64,
64,
64,
64,
28,
28,
28,
28,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.409534 | 0 | 0 | 62 | 62 | [
"Gd",
"Ni",
"Pb"
] |
mp-1103923 | mp-1103923 | Tl(Mo3Se4)2 | # generated using pymatgen
data_Tl(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96426319
_cell_length_b 6.96426319
_cell_length_c 6.96426370
_cell_angle_alpha 88.76341139
_cell_angle_beta 88.76341139
_cell_angle_gamma 88.76341940
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tl(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74210184
_cell_length_b 9.74210184
_cell_length_c 12.32002582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.965614529029407,
1.693214926477536,
4.015388505976829
],
[
1.7762897200442245,
3.913801842882461,
3.0515798664996723
],
[
3.9765677479794026,
2.9291838586259993,
1.841732439398681
],
[
4.144111353646923,
5.267872585763609,
... | [
[
6.962641254644875,
0,
0.15029483925345505
],
[
0.14708462803145464,
6.961087512241145,
0.15029483925345505
],
[
0,
0,
6.9642637
]
] | [
81,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.754135 | 0 | 0.060883 | 148 | 148 | [
"Mo",
"Se",
"Tl"
] |
mp-1208927 | mp-1208927 | Sr2ErTaO6 | # generated using pymatgen
data_Sr2ErTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82049966
_cell_length_b 5.91891600
_cell_length_c 8.28042972
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13315667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2ErTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82049966
_cell_length_b 5.91891600
_cell_length_c 10.11037658
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.01509686
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.05072551755030976,
2.7398839731480003,
2.0807541011891613
],
[
5.769758423965459,
3.1790320268520005,
6.186148659907856
],
[
2.8595164532075743,
5.699341973148,
2.052697279359348
],
[
2.9609674883081945,
0.219574026852,
6.214205481737668
],
[
0... | [
[
5.820483941515769,
0,
-0.013526958902984677
],
[
-3.624290766911028e-16,
5.918916,
3.624290766911028e-16
],
[
0,
0,
8.28042972
]
] | [
38,
38,
38,
38,
68,
68,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.621602 | 3.8744 | 0 | 14 | 14 | [
"Er",
"O",
"Sr",
"Ta"
] |
mp-1224628 | mp-1224628 | GdBO3 | # generated using pymatgen
data_GdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01589189
_cell_length_b 4.01589189
_cell_length_c 8.67866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.87271352
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32299600
_cell_length_b 6.76914000
_cell_length_c 8.67866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
2.186242614848449,
3.4233162219390425,
4.339333000000001
],
[
2.186242614848449,
3.4233162219390425,
4.620974389976427e-16
],
[
0.09673915793573526,
1.8437694545437426,
6.5089995
],
[
1.6320607016894793,
0.863262493212517,
2.1696665
],
[
0.178084... | [
[
4.01589189,
0,
2.459024574405157e-16
],
[
-1.6890993731725907,
3.6433955288598203,
2.459024574405157e-16
],
[
0,
0,
8.678666
]
] | [
64,
64,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.425859 | 0.1767 | 0.073171 | 40 | 40 | [
"B",
"Gd",
"O"
] |
mp-1177858 | mp-1177858 | Li2TiCoO4 | # generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97364457
_cell_length_b 9.89331749
_cell_length_c 5.16098718
_cell_angle_alpha 80.06222246
_cell_angle_beta 90.00069961
_cell_angle_gamma 90.00080733
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16098718
_cell_length_b 2.97364457
_cell_length_c 5.16938200
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.51447537
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9736193356569305,
2.5417752237736653,
5.391954782867976
],
[
0,
0,
0
],
[
1.4867844344366812,
3.81259674950468,
3.1413433241225364
],
[
1.4868096671723798,
1.2709536980426515,
7.642608141950421
],
[
-7.209316129945715e-7,
1.2707351053734068... | [
[
2.9736445697048,
0,
-0.00004190033700583694
],
[
-0.000050468095738791297,
5.0835504475473305,
0.8906758764099638
],
[
0,
0,
9.89331749
]
] | [
3,
3,
3,
3,
22,
22,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.519758 | 1.5091 | 0.037803 | 10 | 10 | [
"Co",
"Li",
"O",
"Ti"
] |
mp-865747 | mp-865747 | Y2MgGe2 | # generated using pymatgen
data_Y2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27026400
_cell_length_b 7.27026400
_cell_length_c 4.27890200
_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_Y2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27026400
_cell_length_b 7.27026400
_cell_length_c 4.27890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1394509999999998,
4.926505372736,
1.2913733727360002
],
[
2.139451,
2.343758627264,
5.978890627264
],
[
2.1394510000000007,
1.291373372736,
2.343758627264
],
[
2.139451,
5.978890627263999,
4.926505372736001
],
[
-2.225876384139058e-16,
3.63... | [
[
4.278902,
0,
2.620071819082604e-16
],
[
-4.451752768278117e-16,
7.270264,
4.451752768278117e-16
],
[
0,
0,
7.270264
]
] | [
39,
39,
39,
39,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.794207 | 0 | 0 | 127 | 127 | [
"Y",
"Mg",
"Ge"
] |
mp-1223110 | mp-1223110 | La4SbTe7 | # generated using pymatgen
data_La4SbTe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52350000
_cell_length_b 4.52350000
_cell_length_c 18.81717600
_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_La4SbTe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52350000
_cell_length_b 4.52350000
_cell_length_c 18.81717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.26175,
0,
2.6137057464
],
[
2.26175,
0,
11.979691659936
],
[
-1.3849224489857632e-16,
2.26175,
6.837484340064001
],
[
-1.3849224489857632e-16,
2.26175,
16.2034702536
],
[
2.26175,
2.26175,
2.7698448979715265e-16
],
[
2.26175,
... | [
[
4.5235,
0,
2.7698448979715265e-16
],
[
-2.7698448979715265e-16,
4.5235,
2.7698448979715265e-16
],
[
0,
0,
18.817176
]
] | [
57,
57,
57,
57,
51,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.631782 | 0 | 0.001718 | 115 | 115 | [
"La",
"Sb",
"Te"
] |
mp-763784 | mp-763784 | LiMn2F6 | # generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30590997
_cell_length_b 5.30590997
_cell_length_c 4.51251955
_cell_angle_alpha 89.23469905
_cell_angle_beta 89.23469905
_cell_angle_gamma 116.09796724
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61571200
_cell_length_b 9.00413800
_cell_length_c 4.51251955
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.44627375
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.10155328330976025,
4.74047186004559,
-2.2966266459094893
],
[
2.18678407613591,
3.233706342860741,
0.0897140864627985
],
[
2.22221425149616,
1.5798381091824278,
2.7421069654088215
],
[
3.292686728509236,
0.1551869585314002,
3.4512437567017202
],
[... | [
[
4.512117016634848,
0,
-0.060272027727983936
],
[
-0.10205396003770524,
4.7638432751534925,
-2.334108576900584
],
[
0,
0,
5.305909970000001
]
] | [
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.879804 | 0.954 | 0.066709 | 5 | 5 | [
"F",
"Li",
"Mn"
] |
mp-20404 | mp-20404 | Sm2InPd2 | # generated using pymatgen
data_Sm2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81784700
_cell_length_b 7.81784700
_cell_length_c 3.83598900
_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_Sm2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81784700
_cell_length_b 7.81784700
_cell_length_c 3.83598900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9179944999999996,
2.540104486617001,
6.449027986617001
],
[
1.9179944999999994,
6.449027986617,
5.277742513383002
],
[
1.9179944999999998,
1.368819013383,
2.540104486617001
],
[
1.9179944999999998,
5.277742513383002,
1.3688190133830005
],
[
0,
... | [
[
3.835989,
0,
2.348865825207228e-16
],
[
-4.787050652386869e-16,
7.817847,
4.787050652386869e-16
],
[
0,
0,
7.817847
]
] | [
62,
62,
62,
62,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.83372 | 0 | 0 | 127 | 127 | [
"In",
"Pd",
"Sm"
] |
mp-1114625 | mp-1114625 | Rb3InCl6 | # generated using pymatgen
data_Rb3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98587448
_cell_length_b 7.98587448
_cell_length_c 7.98587448
_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_Rb3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29373200
_cell_length_b 11.29373200
_cell_length_c 11.29373200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.305323390371282,
1.6301098021594977,
3.9929372400000025
],
[
6.915970171113845,
4.890329406478488,
11.978811720000003
],
[
4.610646780742563,
3.2602196043189933,
7.985874480000001
],
[
0,
0,
0
],
[
3.343258361711704,
5.052577495307027,
... | [
[
6.915970171113844,
0,
3.992937240000001
],
[
2.3053233903712815,
6.520439208637982,
3.9929372400000007
],
[
0,
0,
7.98587448
]
] | [
37,
37,
37,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.978861 | 3.7156 | 0 | 225 | 225 | [
"Cl",
"In",
"Rb"
] |
mp-1173956 | mp-1173956 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08241500
_cell_length_b 6.11145399
_cell_length_c 6.47553175
_cell_angle_alpha 102.92233978
_cell_angle_beta 103.31569878
_cell_angle_gamma 94.88432770
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08241500
_cell_length_b 6.11145399
_cell_length_c 6.47553175
_cell_angle_alpha 102.92233978
_cell_angle_beta 103.31569878
_cell_angle_gamma 94.88432770
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.42910136674627014,
2.9472645868668375,
-0.6833527200713142
],
[
1.2649538920593237,
4.918253673863209,
0.5184792628049695
],
[
0.8763901244430569,
0.9762754998704661,
3.88041639774931
],
[
1.7501540273260539,
1.9414574958359656,
1.2262651105843334
]... | [
[
2.999546749994921,
0,
-0.7099306493030917
],
[
-0.8582027334925403,
5.894529173733675,
-1.3667054401426284
],
[
0,
0,
6.47553175
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.973695 | 0.9597 | 0.050381 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-559178 | mp-559178 | TmMoClO4 | # generated using pymatgen
data_TmMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26139739
_cell_length_b 6.26139739
_cell_length_c 6.87600926
_cell_angle_alpha 75.76437589
_cell_angle_beta 75.76437589
_cell_angle_gamma 70.65584111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21679600
_cell_length_b 7.24137200
_cell_length_c 6.87600926
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.54252959
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7331463349035996,
1.2883196832628714,
6.78346747974476
],
[
6.08508866556374,
4.523299241596703,
3.172023482335536
],
[
4.986243554483056,
3.7064820133266148,
6.990002465186673
],
[
2.831991445984284,
2.1051369115329592,
2.9654884968936237
],
[
... | [
[
6.06912641054188,
0,
1.5397408510401482
],
[
1.7491085899254604,
5.811618924859573,
1.5397408510401482
],
[
0,
0,
6.87600926
]
] | [
69,
69,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.686917 | 2.8468 | 0 | 12 | 12 | [
"Cl",
"Mo",
"O",
"Tm"
] |
mp-9969 | mp-9969 | ScSi | # generated using pymatgen
data_ScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34183421
_cell_length_b 5.34183421
_cell_length_c 3.66793100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.99568073
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00254600
_cell_length_b 9.90557401
_cell_length_c 3.66793100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
2.7509482500000004,
3.1956466342544902,
2.566810490247759
],
[
0.9169827500000005,
0.5153928785822846,
1.2755037162286613
],
[
2.7509482500000004,
2.1571975804959145,
-0.0031622086895881744
],
[
0.9169827500000006,
1.55384193234086,
3.845476415166009
]... | [
[
3.667931,
0,
2.245959979321675e-16
],
[
5.967806694437767e-16,
3.7110395128367744,
-1.4995200035235792
],
[
0,
0,
5.34183421
]
] | [
21,
21,
14,
14
] | [
1,
1,
1
] | -0.801134 | 0 | 0 | 63 | 63 | [
"Sc",
"Si"
] |
mp-7426 | mp-7426 | Ba(ZnP)2 | # generated using pymatgen
data_Ba(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25043064
_cell_length_b 7.25043064
_cell_length_c 7.25043064
_cell_angle_alpha 147.63733656
_cell_angle_beta 147.63733656
_cell_angle_gamma 46.42101925
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04107400
_cell_length_b 4.04107400
_cell_length_c 13.32720600
_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
],
[
2.8290433235064167,
0.966800721787013,
2.4990560698701105
],
[
0.7251600101588286,
2.9004021653610392,
2.4990560695328723
],
[
2.2754720582791634,
2.475860632409926,
0.5913314182293775
],
[
1.2787312753860822,
1.3913422547381262,... | [
[
3.8809849801802114,
0,
-1.1261592499612705
],
[
-0.32678164651496555,
3.867202887148052,
-1.1261592506357472
],
[
0,
0,
7.25043064
]
] | [
56,
30,
30,
15,
15
] | [
1,
1,
1
] | -0.648364 | 0 | 0 | 139 | 139 | [
"Ba",
"Zn",
"P"
] |
mp-1181188 | mp-1181188 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17773900
_cell_length_b 7.19411800
_cell_length_c 7.21549700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17773900
_cell_length_b 7.19411800
_cell_length_c 7.21549700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
2.6242029116169996,
5.195714319606,
4.6668319341630005
],
[
6.2130724116169995,
5.595462680393999,
2.548665065837001
],
[
4.553536088383,
1.5986553196059998,
6.156413565837
],
[
0.9646665883829998,
1.998403680394,
1.0590834341630002
],
[
4.626705... | [
[
7.177739,
0,
4.395097545732562e-16
],
[
-4.405126790694179e-16,
7.194118,
4.405126790694179e-16
],
[
0,
0,
7.215497
]
] | [
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | 0.004302 | 9.7306 | 0.004302 | 19 | 19 | [
"H"
] |
mp-977384 | mp-977384 | ZnSiRh2 | # generated using pymatgen
data_ZnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22721445
_cell_length_b 4.22721445
_cell_length_c 4.22721445
_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_ZnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97818401
_cell_length_b 5.97818401
_cell_length_c 5.97818401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4405834006297753,
1.725753072636639,
4.22721445
],
[
0,
0,
0
],
[
1.2202917003148879,
0.8628765363183192,
2.113607225
],
[
3.6608751009446636,
2.588629608954958,
6.340821674999999
]
] | [
[
3.660875100944664,
0,
2.1136072249999995
],
[
1.2202917003148877,
3.4515061452732767,
2.113607225
],
[
0,
0,
4.22721445
]
] | [
30,
14,
45,
45
] | [
1,
1,
1
] | -0.635792 | 0 | 0.001481 | 225 | 225 | [
"Zn",
"Si",
"Rh"
] |
mp-1173988 | mp-1173988 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11111288
_cell_length_b 5.11111288
_cell_length_c 9.17175529
_cell_angle_alpha 63.90329464
_cell_angle_beta 63.90329464
_cell_angle_gamma 32.44452462
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81523000
_cell_length_b 2.85572400
_cell_length_c 9.17175529
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.26636316
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.5899524358585515,
2.387268068209413,
7.501470391900113
],
[
0.6669264821750974,
2.444663886947158,
4.484593942100975
],
[
2.5571197776036705,
2.5020597056849043,
1.958591224279245
],
[
3.20153022188502,
4.8323768839839945,
6.572225583681144
],
[
... | [
[
2.8132192491120267,
0,
0.490873731977407
],
[
1.3338529643501948,
4.889327773894316,
0.6624085303056886
],
[
0,
0,
8.306779353896262
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.981283 | 0.387 | 0.042793 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-16886 | mp-16886 | CdAu | # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22227163
_cell_length_b 8.22227163
_cell_length_c 6.03313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999701
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22227163
_cell_length_b 8.22227163
_cell_length_c 6.03313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.757988108519003,
7.120696322937114,
1.2022108525128337
],
[
4.757988108519001,
2.519202669306631,
1.4544621639801334
],
[
4.757988108519002,
4.6014936536304845,
-2.6566737596849386
],
[
0.49839108399700216,
4.903311487974498,
2.8309278663280044
],
... | [
[
6.033133,
0,
3.6942285086401344e-16
],
[
2.726207505656126e-15,
7.120696322937114,
-4.111136186595986
],
[
0,
0,
8.22227163
]
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.160321 | 0 | 0.014823 | 157 | 157 | [
"Cd",
"Au"
] |
mp-865080 | mp-865080 | NaCeAu2 | # generated using pymatgen
data_NaCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10301569
_cell_length_b 5.10301569
_cell_length_c 5.10301569
_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_NaCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21675400
_cell_length_b 7.21675400
_cell_length_c 7.21675400
_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
],
[
2.9462274823003836,
2.08329743165277,
5.103015689999999
],
[
1.473113741150192,
1.0416487158263854,
2.5515078450000006
],
[
4.419341223450576,
3.1249461474791547,
7.654523535
]
] | [
[
4.419341223450576,
0,
2.5515078450000006
],
[
1.4731137411501918,
4.16659486330554,
2.551507845
],
[
0,
0,
5.103015689999999
]
] | [
11,
58,
79,
79
] | [
1,
1,
1
] | -0.503554 | 0 | 0.017078 | 225 | 225 | [
"Na",
"Ce",
"Au"
] |
mp-30927 | mp-30927 | CsAs4F13 | # generated using pymatgen
data_CsAs4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72389650
_cell_length_b 7.72389650
_cell_length_c 7.72389650
_cell_angle_alpha 101.35502139
_cell_angle_beta 101.35502139
_cell_angle_gamma 127.31700866
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsAs4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78902800
_cell_length_b 9.78902800
_cell_length_c 6.85450000
_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
],
[
1.966382034425028,
2.0023430177079824,
3.4726163530121332
],
[
4.071151352723784,
2.239514590832518,
7.505301486128842
],
[
5.365567098948716,
4.68237348774954,
4.8910186267874085
],
[
7.025194801731553,
4.919545060874076,
8.... | [
[
6.142765096954698,
0,
3.041481086311526
],
[
3.071382546959843,
6.921888078582057,
1.5207405424043996
],
[
0,
0,
7.7238965
]
] | [
55,
33,
33,
33,
33,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.572817 | 5.2957 | 0 | 82 | 82 | [
"As",
"Cs",
"F"
] |
mp-1232423 | mp-1232423 | Zr2CuTc | # generated using pymatgen
data_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65462231
_cell_length_b 4.65462231
_cell_length_c 4.65462231
_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_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58263000
_cell_length_b 6.58263000
_cell_length_c 6.58263000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.031021165481806,
2.8503624012186846,
6.981933464999999
],
[
1.34367372182727,
0.9501208004062278,
2.327311155000001
],
[
2.6873474436545384,
1.9002416008124556,
4.654622310000001
],
[
0,
0,
0
]
] | [
[
4.031021165481806,
0,
2.3273111550000003
],
[
1.3436737218272676,
3.800483201624913,
2.327311155
],
[
0,
0,
4.654622309999999
]
] | [
40,
40,
29,
43
] | [
1,
1,
1
] | -0.269831 | 0 | 0 | 225 | 225 | [
"Cu",
"Tc",
"Zr"
] |
mp-1187920 | mp-1187920 | ZnGeRh2 | # generated using pymatgen
data_ZnGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30354521
_cell_length_b 4.30354521
_cell_length_c 4.30354521
_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_ZnGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08613200
_cell_length_b 6.08613200
_cell_length_c 6.08613200
_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
],
[
2.484652985463225,
1.7569149749164457,
4.303545210000002
],
[
3.7269794781948367,
2.6353724623746695,
6.455317815000002
],
[
1.2423264927316118,
0.8784574874582225,
2.1517726050000014
]
] | [
[
3.7269794781948367,
0,
2.1517726050000006
],
[
1.2423264927316116,
3.513829949832893,
2.1517726050000006
],
[
0,
0,
4.30354521
]
] | [
30,
32,
45,
45
] | [
1,
1,
1
] | -0.495793 | 0 | 0 | 225 | 225 | [
"Ge",
"Rh",
"Zn"
] |
mp-638841 | mp-638841 | Eu(AsRh)2 | # generated using pymatgen
data_Eu(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45476948
_cell_length_b 6.45476948
_cell_length_c 6.45476948
_cell_angle_alpha 142.92869424
_cell_angle_beta 142.92869424
_cell_angle_gamma 53.43232549
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10387400
_cell_length_b 4.10387400
_cell_length_c 11.53137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1726882304865813,
2.4323552846245895,
0.02530792822021318
],
[
1.2808856592384463,
1.4339696595819191,
3.8202619715417914
],
[
2.8088883455944638,
0.9665812360516269,
1.9227849499018417
],
[
0.6446855441305633,
2.89974370815488... | [
[
3.8909897463264143,
0,
-1.304599790077319
],
[
-0.43741585660138693,
3.86632494420651,
-1.3045997901606767
],
[
0,
0,
6.45476948
]
] | [
63,
33,
33,
45,
45
] | [
1,
1,
1
] | -0.81244 | 0 | 0 | 139 | 139 | [
"As",
"Eu",
"Rh"
] |
mp-776117 | mp-776117 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66514639
_cell_length_b 4.66514639
_cell_length_c 3.19117788
_cell_angle_alpha 87.21933924
_cell_angle_beta 87.21933924
_cell_angle_gamma 86.68629863
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78551200
_cell_length_b 6.40399800
_cell_length_c 3.19117788
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.82483558
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10674404067790078,
2.3262253788813765,
2.4674023701085805
],
[
1.593710243918129,
0,
0.07740622636934273
],
[
1.7450156518174262,
3.297331425549196,
1.6273383779340516
],
[
1.6558929173746333,
1.3551193322135573,
3.4622788150217954
],
[
3.24408... | [
[
3.187420487836258,
0,
0.15481245273868546
],
[
0.21348808135580152,
4.652450757762753,
0.26965835021716106
],
[
0,
0,
4.66514639
]
] | [
3,
25,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.928566 | 1.9809 | 0.007041 | 12 | 12 | [
"F",
"Li",
"Mn"
] |
mp-1216673 | mp-1216673 | U2CS | # generated using pymatgen
data_U2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53784716
_cell_length_b 6.53784716
_cell_length_c 6.53784762
_cell_angle_alpha 32.59540365
_cell_angle_beta 32.59540365
_cell_angle_gamma 32.59539731
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2... | # generated using pymatgen
data_U2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66940841
_cell_length_b 3.66940841
_cell_length_c 18.55525128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.342775320117233,
0.8194676276821429,
1.9452308446057553
],
[
3.7896281402184093,
2.3127306075234864,
6.652096884247597
],
[
0,
0,
0
],
[
2.5662017301678213,
1.5660991176028145,
4.2986638644266755
]
] | [
[
3.521959189654811,
0,
1.029740054426677
],
[
1.6104442706808315,
3.132198235205629,
1.029740054426677
],
[
0,
0,
6.53784762
]
] | [
92,
92,
6,
16
] | [
1,
1,
1
] | -0.878771 | 0 | 0 | 166 | 166 | [
"C",
"S",
"U"
] |
mp-22653 | mp-22653 | Eu(SiAg)2 | # generated using pymatgen
data_Eu(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13080561
_cell_length_b 6.13080561
_cell_length_c 6.13080561
_cell_angle_alpha 138.79715961
_cell_angle_beta 138.79715961
_cell_angle_gamma 59.68427887
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31443000
_cell_length_b 4.31443000
_cell_length_c 10.63571800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1113350746489132,
2.434097054057054,
-0.5141124013172267
],
[
1.356532820140605,
1.5639073972117017,
3.608725478832869
],
[
2.8862298304755414,
0.9995011128171888,
1.5473065388048484
],
[
0.5816380643139762,
2.9985033384515667,... | [
[
4.038525713556324,
0,
-1.5180962661481237
],
[
-0.5706578187668063,
3.9980044512687556,
-1.5180962663362347
],
[
0,
0,
6.13080561
]
] | [
63,
14,
14,
47,
47
] | [
1,
1,
1
] | -0.333058 | 0 | 0 | 139 | 139 | [
"Ag",
"Eu",
"Si"
] |
mp-3838 | mp-3838 | Li5ReN4 | # generated using pymatgen
data_Li5ReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92413100
_cell_length_b 6.67056300
_cell_length_c 6.75608200
_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_Li5ReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92413100
_cell_length_b 6.67056300
_cell_length_c 6.75608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4944786826310001,
0,
9.151042675390038e-17
],
[
3.429652317369,
3.3352815,
3.3780410000000005
],
[
1.2048117524249997,
5.08523699742,
2.0356345309280006
],
[
1.204811752425,
1.58532600258,
4.720447469072
],
[
3.719319247575,
1.74995549742,
... | [
[
4.924131,
0,
3.015160633866128e-16
],
[
-4.0845418132303826e-16,
6.670563,
4.0845418132303826e-16
],
[
0,
0,
6.756082
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.806461 | 2.8489 | 0 | 59 | 59 | [
"Li",
"Re",
"N"
] |
mp-31258 | mp-31258 | Pr2MoC2 | # generated using pymatgen
data_Pr2MoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86343800
_cell_length_b 5.86343800
_cell_length_c 10.50958300
_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_Pr2MoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86343800
_cell_length_b 5.86343800
_cell_length_c 10.50958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.705678713148,
4.705678713148,
6.887066364479001
],
[
1.157759286852,
1.157759286852,
6.887066364479
],
[
4.705678713148,
4.705678713148,
3.6225166355210003
],
[
1.7739597131479998,
4.0894782868520005,
1.6322748644790004
],
[
4.0894782868520005,... | [
[
5.863438,
0,
3.5903202893494796e-16
],
[
-3.5903202893494796e-16,
5.863438,
3.5903202893494796e-16
],
[
0,
0,
10.509583
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.150727 | 0 | 0 | 136 | 136 | [
"C",
"Mo",
"Pr"
] |
mp-1219369 | mp-1219369 | ScAlNi | # generated using pymatgen
data_ScAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11345892
_cell_length_b 5.11345892
_cell_length_c 8.18618700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.21885851
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17371400
_cell_length_b 8.82170800
_cell_length_c 8.18618700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5796291503992537,
1.4860286185551428,
6.523515116991001
],
[
0.02266626279531119,
2.985624239835405,
5.5227291976799995
],
[
0.02266626279531119,
2.985624239835405,
2.6634578023200004
],
[
2.5796291503992537,
1.4860286185551428,
1.6626718830089997
],... | [
[
5.11345892,
0,
3.131090549474741e-16
],
[
-2.4961193705250673,
4.462829843789376,
3.131090549474741e-16
],
[
0,
0,
8.186187
]
] | [
21,
21,
21,
21,
13,
13,
13,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.592525 | 0 | 0.014473 | 38 | 38 | [
"Al",
"Ni",
"Sc"
] |
mp-754604 | mp-754604 | BaBePO4F | # generated using pymatgen
data_BaBePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93334936
_cell_length_b 4.93334936
_cell_length_c 9.14937088
_cell_angle_alpha 74.65341806
_cell_angle_beta 74.65341806
_cell_angle_gamma 90.11592510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaBePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96974800
_cell_length_b 6.98386400
_cell_length_c 9.14937088
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.00335914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.6630847789142305,
1.1835964317418521,
7.513035095120434
],
[
0.818672842282023,
4.740784212119711,
2.9383496551204344
],
[
3.740244870783637,
2.8412546837334576,
4.201746442954116
],
[
2.5428613064377403,
3.9491791865503347,
-0.3729389970458835
],
... | [
[
4.7574387943327565,
0,
-1.3056462101159327
],
[
-0.3686761717219809,
4.743132062490644,
-1.305646210115933
],
[
0,
0,
9.14937088
]
] | [
56,
56,
4,
4,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.325302 | 6.0531 | 0 | 9 | 9 | [
"Ba",
"Be",
"F",
"O",
"P"
] |
mp-1228640 | mp-1228640 | B12S | # generated using pymatgen
data_B12S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22895605
_cell_length_b 5.22895605
_cell_length_c 5.22895583
_cell_angle_alpha 64.64423120
_cell_angle_beta 64.64423120
_cell_angle_gamma 64.64423757
_symmetry_Int_Tables_number 1
_chemical_formula_structural B1... | # generated using pymatgen
data_B12S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59162170
_cell_length_b 5.59162170
_cell_length_c 12.34014300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5873309935589304,
0.7749358445304898,
4.089257483717922
],
[
3.0465186966671105,
2.2359357457565183,
3.120280267293166
],
[
1.51505728413716,
2.235935745756519,
4.089257483717921
],
[
3.5689472868344234,
3.758571150663363,
5.640695356819829
],
[
... | [
[
4.725230598081322,
0,
2.2392358446103073
],
[
1.4167955961783136,
4.5078259109790055,
2.2392358446103073
],
[
0,
0,
5.22895583
]
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
16
] | [
1,
1,
1
] | -0.018738 | 1.7964 | 0.07554 | 160 | 160 | [
"B",
"S"
] |
mp-3955 | mp-3955 | AlPO4 | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05495883
_cell_length_b 5.05495883
_cell_length_c 11.16436600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05495883
_cell_length_b 5.05495883
_cell_length_c 11.16436600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3320168179690834,
2.307121309742077,
3.7214553333333344
],
[
3.8594958184682806,
2.0706016914345096,
7.442910666666669
],
[
-0.13655463543897212,
4.3777230011765855,
9.868207071282083e-16
],
[
1.3307101113258253,
2.304858026950469,
9.303634611878
],
... | [
[
5.054958000998395,
0,
1.4319530590316641e-15
],
[
-2.5274790004991994,
4.377723001176586,
3.095269575490575e-16
],
[
0,
0,
11.164366
]
] | [
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13,
13,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.111593 | 5.6177 | 0.009207 | 154 | 154 | [
"Al",
"P",
"O"
] |
mp-1222462 | mp-1222462 | Li4CoTeO6 | # generated using pymatgen
data_Li4CoTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22586251
_cell_length_b 5.22586251
_cell_length_c 5.22752736
_cell_angle_alpha 79.78013298
_cell_angle_beta 79.78013298
_cell_angle_gamma 119.52648772
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4CoTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26321999
_cell_length_b 9.02978799
_cell_length_c 5.22752736
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.63009717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4265957710836463,
3.583661235117607,
1.686559827115319
],
[
3.7969883096291936,
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1.686559827115319
],
[
1.1667063725905078,
2.1690251156186164,
1.6865598271153188
],
[
-0.1369641219741777,
2.880172242857501,
4.300323507115319
],
... | [
[
5.142949736155246,
0,
-0.9272038528846809
],
[
-2.7841227964347475,
4.324186888074067,
-0.9272038528846809
],
[
0,
0,
5.22752736
]
] | [
3,
3,
3,
3,
27,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.988848 | 2.2623 | 0 | 5 | 5 | [
"Co",
"Li",
"O",
"Te"
] |
mp-1224607 | mp-1224607 | Hf10CuSn7 | # generated using pymatgen
data_Hf10CuSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85414301
_cell_length_b 8.67370265
_cell_length_c 8.67365948
_cell_angle_alpha 120.00016825
_cell_angle_beta 89.99606001
_cell_angle_gamma 90.00787888
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf10CuSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67365924
_cell_length_b 8.67365924
_cell_length_c 5.85414301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.927662039548558,
5.007756307213978,
-0.0002300078960302016
],
[
2.9273638417443073,
2.5038781536069887,
4.336613885666305
],
[
5.854441193970356,
2.503878153606989,
4.336412657038552
],
[
5.854739391774607,
5.007756307213978,
-0.00043123652378349313
... | [
[
5.854142996166106,
0,
-0.00040245645059371304
],
[
0.0008945934127519711,
7.511634460820966,
-4.336872673635525
],
[
0,
0,
8.67365900705148
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
29,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.397553 | 0 | 0 | 162 | 162 | [
"Cu",
"Hf",
"Sn"
] |
mp-1103844 | mp-1103844 | Ho(MnAl2)4 | # generated using pymatgen
data_Ho(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14721900
_cell_length_b 6.70517509
_cell_length_c 6.70517509
_cell_angle_alpha 81.52828250
_cell_angle_beta 67.42922124
_cell_angle_gamma 67.42922124
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75624401
_cell_length_b 8.75624401
_cell_length_c 5.14721900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.56473046556889,
3.095799757265183,
8.186895604944919
],
[
1.1882436428408716,
3.095799757265183,
7.199081735893499
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2.3764868227280185,
0,
4.340401221608017
],
[
0,
0,
3.3525873525565975
],
[
3.951294489822496,
... | [
[
4.752973645456037,
0,
1.9756277381028402
],
[
2.376487285681743,
6.191599514530366,
0.9878140615606071
],
[
0,
0,
6.705174705113195
]
] | [
67,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.342494 | 0 | 0 | 139 | 139 | [
"Al",
"Ho",
"Mn"
] |
mp-16363 | mp-16363 | CoAsS | # generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58405200
_cell_length_b 5.58405200
_cell_length_c 5.58405200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58405200
_cell_length_b 5.58405200
_cell_length_c 5.58405200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.8366034871159997,
2.7474485128839996,
5.539474512884
],
[
2.747448512883999,
5.539474512884,
2.836603487116
],
[
0.044577487116,
0.044577487116,
0.04457748711600001
],
[
5.539474512884,
2.8366034871159997,
2.7474485128840005
],
[
3.469991337371... | [
[
5.584052,
0,
3.4192457040361877e-16
],
[
-3.4192457040361877e-16,
5.584052,
3.4192457040361877e-16
],
[
0,
0,
5.584052
]
] | [
27,
27,
27,
27,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.612843 | 0.884 | 0.004022 | 198 | 198 | [
"Co",
"As",
"S"
] |
mp-1185887 | mp-1185887 | MgHg5 | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07535409
_cell_length_b 6.07535409
_cell_length_c 4.85672900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07535409
_cell_length_b 6.07535409
_cell_length_c 4.85672900
_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
],
[
2.4283645,
1.379474165974992e-16,
4.19054838782658
],
[
2.4283645000000003,
1.632289603983278,
0.9424028775813209
],
[
2.428364500000001,
3.6291213256361687,
3.98007995499302
],
[
4.8567290000000005,
1.7538036432064832,
3.037... | [
[
4.856729,
0,
2.9738888120880627e-16
],
[
2.014367319733316e-15,
5.261410929619447,
-3.037676959599081
],
[
0,
0,
6.075354090000001
]
] | [
12,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.026097 | 0 | 0.045665 | 189 | 189 | [
"Hg",
"Mg"
] |
mp-1226291 | mp-1226291 | CrAgSnS4 | # generated using pymatgen
data_CrAgSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45660172
_cell_length_b 7.45660172
_cell_length_c 7.45660172
_cell_angle_alpha 120.88375523
_cell_angle_beta 118.93580622
_cell_angle_gamma 90.16459110
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CrAgSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35677600
_cell_length_b 7.57622000
_cell_length_c 10.53007000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.382414743409526,
6.149866231894325,
9.150595661308474
],
[
8.582081587482737,
6.149866231894326,
10.965167337348445
],
[
5.4052036480370385,
3.783280858402982,
5.382110716253621
],
[
3.1768779394457,
2.3665853734913433,
9.31135748111442
],
[
7.... | [
[
6.399333688146423,
0,
3.629143352079943
],
[
2.1827478993363147,
6.149866231894326,
3.6077231252489086
],
[
0,
0,
7.456601720039188
]
] | [
24,
24,
47,
47,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.760792 | 0 | 0 | 74 | 74 | [
"Ag",
"Cr",
"S",
"Sn"
] |
mp-1189509 | mp-1189509 | Yb3Ni | # generated using pymatgen
data_Yb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36694300
_cell_length_b 7.22421800
_cell_length_c 9.61211500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Yb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36694300
_cell_length_b 7.22421800
_cell_length_c 9.61211500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.105726324504,
4.855237985003999,
0.6733863284400003
],
[
1.0777451754960001,
1.243128985004,
4.13267117156
],
[
4.261216675496,
2.3689800149959996,
5.47944382844
],
[
5.289197824504,
5.981089014996,
8.93872867156
],
[
4.261216675496,
2.3689... | [
[
6.366943,
0,
3.8986281826518233e-16
],
[
-4.423557725021347e-16,
7.224218,
4.423557725021347e-16
],
[
0,
0,
9.612115
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.196487 | 0 | 0 | 62 | 62 | [
"Ni",
"Yb"
] |
mp-556472 | mp-556472 | LiYF4 | # generated using pymatgen
data_LiYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56481174
_cell_length_b 6.56481174
_cell_length_c 5.22970222
_cell_angle_alpha 66.88442684
_cell_angle_beta 66.88442684
_cell_angle_gamma 111.69175080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37124600
_cell_length_b 10.86516200
_cell_length_c 5.22970222
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.36878910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6592301733427295,
1.7996053290323448,
2.899503888057648
],
[
1.1787523379396216,
2.9416006478632895,
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],
[
4.090140464612625,
0.5963773350097935,
-0.4088617238135308
],
[
-0.25215795333027347,
4.14482864188584,
2.835301360273033
],... | [
[
4.809834661931284,
0,
-2.0531136926038207
],
[
-0.9718521506489336,
4.7412059768956345,
-2.0852584109366763
],
[
0,
0,
6.564811739999999
]
] | [
3,
3,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.039794 | 7.8233 | 0.000341 | 15 | 15 | [
"F",
"Li",
"Y"
] |
mp-8124 | mp-8124 | YbCuSi | # generated using pymatgen
data_YbCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08271173
_cell_length_b 4.08271173
_cell_length_c 8.06708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999567
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08271173
_cell_length_b 4.08271173
_cell_length_c 8.06708000
_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,
4.03354
],
[
0,
0,
0
],
[
2.0413559986025076,
1.1785773324577549,
6.050310000000001
],
[
-9.652542467987938e-16,
2.35715466491551,
2.0167700000000006
],
[
-9.652542467987938e-16,
2.35715466491551,
6.050310000000001
],
[
2.04... | [
[
4.082711997205016,
0,
1.1565381814029544e-15
],
[
-2.0413559986025103,
3.535731997373265,
2.4999399259929266e-16
],
[
0,
0,
8.06708
]
] | [
70,
70,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.417557 | 0 | 0.010368 | 194 | 194 | [
"Cu",
"Si",
"Yb"
] |
mp-1225322 | mp-1225322 | Dy4Te7 | # generated using pymatgen
data_Dy4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36363900
_cell_length_b 4.36363900
_cell_length_c 17.57540300
_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_Dy4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36363900
_cell_length_b 4.36363900
_cell_length_c 17.57540300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1818195,
0,
6.362911025105
],
[
2.1818195,
0,
15.324819919641001
],
[
-1.3359791334961394e-16,
2.1818195,
2.250583080359
],
[
-1.3359791334961394e-16,
2.1818195,
11.212491974895
],
[
2.1818195,
0,
3.164873119822001
],
[
2.181819... | [
[
4.363639,
0,
2.671958266992279e-16
],
[
-2.671958266992279e-16,
4.363639,
2.671958266992279e-16
],
[
0,
0,
17.575403
]
] | [
66,
66,
66,
66,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.504376 | 0 | 0.055364 | 115 | 115 | [
"Dy",
"Te"
] |
mp-754576 | mp-754576 | Li4MgCo3O8 | # generated using pymatgen
data_Li4MgCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77303683
_cell_length_b 5.77303683
_cell_length_c 5.77303643
_cell_angle_alpha 59.29252703
_cell_angle_beta 59.29252703
_cell_angle_gamma 59.29253252
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4MgCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71119366
_cell_length_b 5.71119366
_cell_length_c 14.21613095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.3207191175069832,
2.335692796773012,
5.71152416279003
],
[
0.8389319330118417,
2.3356927967730123,
4.299021188895015
],
[
4.159651050518825,
4.671385593546025,
7.124027136685044
],
[
0,
0,
2.886518215
],
[
0,
0,
0
],
[
0.8389319... | [
[
4.963574368990283,
0,
2.825005947790029
],
[
1.6778638660236833,
4.671385593546025,
2.825005947790029
],
[
0,
0,
5.77303643
]
] | [
3,
3,
3,
3,
12,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.896405 | 0 | 0.029191 | 166 | 166 | [
"Co",
"Li",
"Mg",
"O"
] |
mp-4675 | mp-4675 | NaTaO3 | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54971400
_cell_length_b 5.54971400
_cell_length_c 3.99050600
_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_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54971400
_cell_length_b 5.54971400
_cell_length_c 3.99050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9952529999999997,
2.774857,
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],
[
1.9952529999999995,
5.549714,
2.7748570000000004
],
[
0,
0,
0
],
[
-1.6991098715708135e-16,
2.774857,
2.774857
],
[
-6.885472843553557e-17,
1.1244830506799999,
3.8993400506800002
... | [
[
3.990506,
0,
2.443480199939154e-16
],
[
-3.398219743141627e-16,
5.549714,
3.398219743141627e-16
],
[
0,
0,
5.549714
]
] | [
11,
11,
73,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.064043 | 2.3243 | 0.004618 | 127 | 127 | [
"Na",
"O",
"Ta"
] |
mp-1184779 | mp-1184779 | HoEr3 | # generated using pymatgen
data_HoEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16565229
_cell_length_b 7.16565229
_cell_length_c 5.60050900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000267
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16565229
_cell_length_b 7.16565229
_cell_length_c 5.60050900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4001272500000015,
4.137091167243593,
1.9278965477439731e-7
],
[
4.200381750000001,
2.068545583621797,
3.582826241394827
],
[
4.200381750000002,
5.1726961024103435,
-1.7937201714882327
],
[
4.200381750000001,
2.0658812969100917,
9.627067069815244e-8
]... | [
[
5.600509,
0,
3.429322710222972e-16
],
[
2.375870662127396e-15,
6.205636750865389,
-3.582825855815517
],
[
0,
0,
7.165652289999999
]
] | [
67,
67,
68,
68,
68,
68,
68,
68
] | [
1,
1,
1
] | 0.009436 | 0 | 0.009436 | 194 | 194 | [
"Er",
"Ho"
] |
mp-29587 | mp-29587 | Pr3(BN2)2 | # generated using pymatgen
data_Pr3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57204065
_cell_length_b 6.57204065
_cell_length_c 6.57204065
_cell_angle_alpha 148.24235131
_cell_angle_beta 122.16792132
_cell_angle_gamma 67.49994014
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59627000
_cell_length_b 6.35552400
_cell_length_c 10.92890800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5001521357108953,
1.6379406411700987,
2.217139046803645
],
[
0.08473387501920182,
3.856126159342763,
0.29787837029043307
],
[
0,
0,
0
],
[
1.1675291383600828,
3.5321135697825174,
-2.467641063974944
],
[
1.4173568723700147,
1.961953230730345... | [
[
3.4590453084358845,
0,
-0.9839529753620909
],
[
-0.8741592977057875,
5.494066800512863,
-3.0730702575438316
],
[
0,
0,
6.57204065
]
] | [
59,
59,
59,
5,
5,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.423714 | 0 | 0 | 71 | 71 | [
"B",
"N",
"Pr"
] |
mp-1079334 | mp-1079334 | SrTcO3 | # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62448040
_cell_length_b 5.62448040
_cell_length_c 5.62448040
_cell_angle_alpha 120.16976303
_cell_angle_beta 119.92845063
_cell_angle_gamma 89.91509273
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61004200
_cell_length_b 5.63056200
_cell_length_c 7.96010800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.863182862435892,
3.4477293195400747,
8.421268756315264
],
[
1.6210047387301554,
1.149083750326936,
2.807187287374829
],
[
3.242093800583023,
2.298406534933506,
5.6142280218450455
],
[
0,
0,
0
],
[
3.994946586212987,
0.9865036656718791,
... | [
[
4.862589087433079,
0,
2.797820332501102
],
[
1.6215985137329667,
4.596813069867012,
2.8061553112654014
],
[
0,
0,
5.624480399923589
]
] | [
38,
38,
43,
43,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.453469 | 0 | 0.002091 | 74 | 74 | [
"O",
"Sr",
"Tc"
] |
mp-1112977 | mp-1112977 | Cs3BiI6 | # generated using pymatgen
data_Cs3BiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49735765
_cell_length_b 9.49735765
_cell_length_c 9.49735765
_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_Cs3BiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.43129200
_cell_length_b 13.43129200
_cell_length_c 13.43129200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7416509979088217,
1.938640012268194,
4.748678824999998
],
[
8.224952993726477,
5.815920036804586,
14.246036475
],
[
5.483301995817651,
3.8772800245363896,
9.49735765
],
[
0,
0,
0
],
[
4.002179877217365,
5.971903012191685,
6.931978888370... | [
[
8.224952993726477,
0,
4.748678825000001
],
[
2.741650997908826,
7.754560049072783,
4.748678825000001
],
[
0,
0,
9.49735765
]
] | [
55,
55,
55,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.305969 | 2.953 | 0.064826 | 225 | 225 | [
"Bi",
"Cs",
"I"
] |
mp-864796 | mp-864796 | EuCdHg2 | # generated using pymatgen
data_EuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28679557
_cell_length_b 5.28679557
_cell_length_c 5.28679557
_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_EuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47665800
_cell_length_b 7.47665800
_cell_length_c 7.47665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0523328454900214,
2.1583252534844233,
5.286795570000001
],
[
4.578499268235031,
3.237487880226636,
7.930193355
],
[
1.5261664227450102,
1.0791626267422116,
2.643397785
]
] | [
[
4.578499268235031,
0,
2.6433977850000003
],
[
1.5261664227450107,
4.316650506968848,
2.6433977850000003
],
[
0,
0,
5.28679557
]
] | [
63,
48,
80,
80
] | [
1,
1,
1
] | -0.391832 | 0 | 0 | 225 | 225 | [
"Eu",
"Cd",
"Hg"
] |
mp-1113696 | mp-1113696 | Rb2ScAgBr6 | # generated using pymatgen
data_Rb2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82717285
_cell_length_b 7.82717285
_cell_length_c 7.82717285
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06929400
_cell_length_b 11.06929400
_cell_length_c 11.06929400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.259510175970614,
1.5977149675888307,
3.913586425
],
[
6.778530527911844,
4.793144902766494,
11.740759275
],
[
0,
0,
0
],
[
4.519020351941229,
3.1954299351776627,
7.82717285
],
[
3.348354572709798,
4.85100135717282,
5.799520241688951
]... | [
[
6.778530527911845,
0,
3.913586425000001
],
[
2.2595101759706138,
6.390859870355325,
3.9135864250000005
],
[
0,
0,
7.827172849999999
]
] | [
37,
37,
21,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.80057 | 2.9083 | 0.021909 | 225 | 225 | [
"Ag",
"Br",
"Rb",
"Sc"
] |
mp-1216558 | mp-1216558 | Tl3In | # generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44988303
_cell_length_b 3.44988303
_cell_length_c 10.75469400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.59096342
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07548000
_cell_length_b 5.56751600
_cell_length_c 10.75469400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2036304638109108,
1.6442803952120277,
2.5306010075880003
],
[
0,
0,
5.377347
],
[
1.2036304638109108,
1.6442803952120277,
8.224092992412
],
[
0,
0,
0
]
] | [
[
3.44988303,
0,
2.112444105061136e-16
],
[
-1.0426221023781785,
3.2885607904240555,
2.112444105061136e-16
],
[
0,
0,
10.754694
]
] | [
81,
81,
81,
49
] | [
1,
1,
1
] | 0.010959 | 0 | 0.010959 | 65 | 65 | [
"In",
"Tl"
] |
mp-1079544 | mp-1079544 | KTl | # generated using pymatgen
data_KTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41810785
_cell_length_b 5.41810785
_cell_length_c 13.33402800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41810785
_cell_length_b 5.41810785
_cell_length_c 13.33402800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.7090539978862584,
1.5640729988209956,
7.916585765964
],
[
1.1317573546564445e-15,
3.1281459976419916,
5.417442234036
],
[
1.1317573546564445e-15,
3.1281459976419916,
1.2495717659640013
],
[
2.7090539978862584,
1.5640729988209956,
12.084456234036
],
... | [
[
5.418107995772515,
0,
1.534825080085336e-15
],
[
-2.709053997886256,
4.692218996462987,
3.3176342179688237e-16
],
[
0,
0,
13.334028
]
] | [
19,
19,
19,
19,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.068296 | 0 | 0.050241 | 194 | 194 | [
"K",
"Tl"
] |
mp-559094 | mp-559094 | Cu2H3ClO3 | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17330000
_cell_length_b 5.74176400
_cell_length_c 5.80105846
_cell_angle_alpha 89.40057715
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74176400
_cell_length_b 6.17330000
_cell_length_c 5.80105846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.59942285
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.714977324722965,
0.04376659081413124,
4.629975
],
[
2.840537499997683,
2.9003704979543565,
3.5339701446912948e-16
],
[
2.840537499997683,
2.9003704979543565,
3.0866500000000006
],
[
2.9660976752724006,
5.7569744050945815,
1.5433250000000014
],
[
... | [
[
5.741764,
0,
3.515816452029752e-16
],
[
-0.060689000004633786,
5.800740995908713,
3.552123837352837e-16
],
[
0,
0,
6.1733
]
] | [
29,
29,
29,
29,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.066808 | 0.0685 | 0.041061 | 11 | 11 | [
"Cl",
"Cu",
"H",
"O"
] |
mp-1183404 | mp-1183404 | Be3Cu | # generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68843019
_cell_length_b 3.68843019
_cell_length_c 3.68843019
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21622800
_cell_length_b 5.21622800
_cell_length_c 5.21622800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.194274244625463,
2.258692979344202,
5.532645284999999
],
[
1.0647580815418212,
0.7528976597814011,
1.8442150950000002
],
[
2.1295161630836423,
1.5057953195628015,
3.6884301899999996
],
[
0,
0,
0
]
] | [
[
3.194274244625464,
0,
1.8442150949999996
],
[
1.0647580815418205,
3.011590639125603,
1.8442150949999994
],
[
0,
0,
3.68843019
]
] | [
4,
4,
4,
29
] | [
1,
1,
1
] | -0.042211 | 0 | 0.06307 | 225 | 225 | [
"Be",
"Cu"
] |
mp-1102111 | mp-1102111 | PrRe2 | # generated using pymatgen
data_PrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55028182
_cell_length_b 5.55028182
_cell_length_c 9.00001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999783
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55028182
_cell_length_b 5.55028182
_cell_length_c 9.00001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7751410010233415,
1.602228333910193,
5.051355173871001
],
[
9.048213288973288e-16,
3.2044566678203865,
3.948655826129
],
[
9.048213288973288e-16,
3.2044566678203865,
0.5513496738710009
],
[
2.7751410010233415,
1.602228333910193,
8.448661326129002
],
... | [
[
5.550282002046681,
0,
1.5722669287755488e-15
],
[
-2.7751410010233393,
4.806685001730579,
3.398567432614373e-16
],
[
0,
0,
9.000011
]
] | [
59,
59,
59,
59,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | 0.068404 | 0 | 0.068404 | 194 | 194 | [
"Pr",
"Re"
] |
mp-1223189 | mp-1223189 | La2TiCuO6 | # generated using pymatgen
data_La2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74626400
_cell_length_b 5.61676600
_cell_length_c 9.59307496
_cell_angle_alpha 54.47533136
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61676600
_cell_length_b 5.74626400
_cell_length_c 9.59307496
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.52466864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.743136982636949,
3.14355118384,
1.9746992122893061
],
[
0.06520406238327954,
0.27041918383999997,
1.944445987640786
],
[
2.873545107403508,
2.60271281616,
5.86359118757088
],
[
5.551478027657177,
5.47584481616,
5.8938444122194005
],
[
5.6166820... | [
[
5.616682090040457,
0,
0.030701761753393345
],
[
-3.518571907327833e-16,
5.746264,
3.518571907327833e-16
],
[
0,
0,
7.807588638106794
]
] | [
57,
57,
57,
57,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.193008 | 0 | 0.079095 | 14 | 14 | [
"Cu",
"La",
"O",
"Ti"
] |
mp-1227997 | mp-1227997 | AlSi3W2 | # generated using pymatgen
data_AlSi3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23458900
_cell_length_b 3.23458900
_cell_length_c 8.08999400
_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_AlSi3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23458900
_cell_length_b 3.23458900
_cell_length_c 8.08999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6172945,
1.6172945,
1.3652754774340004
],
[
0,
0,
5.394238109326
],
[
0,
0,
2.7177364043720003
],
[
1.6172945,
1.6172945,
6.760144606292001
],
[
0,
0,
7.997921778286001
],
[
1.6172945,
1.6172945,
4.079670714284001
]
] | [
[
3.234589,
0,
1.9806145327036191e-16
],
[
-1.9806145327036191e-16,
3.234589,
1.9806145327036191e-16
],
[
0,
0,
8.089994
]
] | [
13,
14,
14,
14,
74,
74
] | [
1,
1,
1
] | -0.264524 | 0 | 0.02713 | 99 | 99 | [
"Al",
"Si",
"W"
] |
mp-1220706 | mp-1220706 | NaYTi2(SiO5)2 | # generated using pymatgen
data_NaYTi2(SiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48671717
_cell_length_b 5.48671717
_cell_length_c 7.10512297
_cell_angle_alpha 75.75534246
_cell_angle_beta 75.75534246
_cell_angle_gamma 105.44753958
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NaYTi2(SiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64615199
_cell_length_b 8.73183399
_cell_length_c 7.10512297
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.97095430
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.1000076456138475,
0.8471206067040655,
2.2024838508714053
],
[
-0.6290436601934023,
4.136143852048027,
-1.350077634128594
],
[
1.7091260052007544,
2.428954847057185,
3.968872140738711
],
[
1.7850712247980516,
2.5381510469973434,
0.43609556100410124
],... | [
[
5.318021783088007,
0,
-1.3500776341285943
],
[
-1.8505202034470576,
4.98567253858823,
-1.350077634128594
],
[
0,
0,
7.10512297
]
] | [
11,
39,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.389878 | 2.9869 | 0.014126 | 5 | 5 | [
"Na",
"O",
"Si",
"Ti",
"Y"
] |
mp-773588 | mp-773588 | Sc6N2O5 | # generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46561500
_cell_length_b 5.46964145
_cell_length_c 5.47295966
_cell_angle_alpha 99.79910369
_cell_angle_beta 99.84097128
_cell_angle_gamma 99.69275772
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46561500
_cell_length_b 5.46964145
_cell_length_c 5.47295966
_cell_angle_alpha 99.79910369
_cell_angle_beta 99.84097128
_cell_angle_gamma 99.69275772
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.2013083290398711,
3.0293116575903265,
0.8333612664312896
],
[
2.9326003030311134,
4.498607259862081,
0.8978600799220899
],
[
1.5404363354669781,
3.8313098037910627,
3.6252702002579626
],
[
2.7359231121155734,
1.4279434139130294,
0.03652807946872207
]... | [
[
5.385193572004398,
0,
-0.9341506946245416
],
[
-1.0961275395295689,
5.277206273446357,
-0.9309006156090899
],
[
0,
0,
5.47295966
]
] | [
21,
21,
21,
21,
21,
21,
7,
7,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.169159 | 0 | 0.022987 | 1 | 1 | [
"N",
"O",
"Sc"
] |
mp-755083 | mp-755083 | BaYCl5 | # generated using pymatgen
data_BaYCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63655940
_cell_length_b 7.63655940
_cell_length_c 10.47655978
_cell_angle_alpha 69.79841075
_cell_angle_beta 69.79841075
_cell_angle_gamma 70.61901104
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaYCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46350199
_cell_length_b 8.82775600
_cell_length_c 10.47655978
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.03487437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.729760541414568,
3.1174674435042387,
10.494508833106968
],
[
4.16697181880454,
3.837392852148429,
5.256228943106967
],
[
0,
0,
0
],
[
0,
0,
5.23827989
],
[
2.15975973598532,
1.4597486725942426,
10.441438118449243
],
[
3.46528290... | [
[
7.166784570907063,
0,
2.6370889981069667
],
[
1.7299477893120465,
6.954860295652667,
2.637088998106967
],
[
0,
0,
10.47655978
]
] | [
56,
56,
39,
39,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.79782 | 4.5812 | 0.042304 | 15 | 15 | [
"Ba",
"Cl",
"Y"
] |
mp-1018818 | mp-1018818 | NdTeCl | # generated using pymatgen
data_NdTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48051700
_cell_length_b 4.48051700
_cell_length_c 8.24558900
_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_NdTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48051700
_cell_length_b 4.48051700
_cell_length_c 8.24558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3717627006438254e-16,
2.2402585,
6.274687089275
],
[
2.2402585,
0,
1.9709019107250003
],
[
-1.3717627006438254e-16,
2.2402585,
3.016129263543
],
[
2.2402585,
0,
5.229459736457001
],
[
0,
0,
0
],
[
2.2402585,
2.2402585,
... | [
[
4.480517,
0,
2.7435254012876507e-16
],
[
-2.7435254012876507e-16,
4.480517,
2.7435254012876507e-16
],
[
0,
0,
8.245589
]
] | [
60,
60,
52,
52,
17,
17
] | [
1,
1,
1
] | -2.165928 | 0.4133 | 0.009418 | 129 | 129 | [
"Nd",
"Te",
"Cl"
] |
mp-29620 | mp-29620 | Sr5Bi3 | # generated using pymatgen
data_Sr5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77769899
_cell_length_b 9.77769899
_cell_length_c 7.58187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000669
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77769899
_cell_length_b 9.77769899
_cell_length_c 7.58187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.5818720000000015,
5.645156763375313,
6.591427907355933e-7
],
[
3.7909360000000007,
2.8225783816876575,
4.888849824571393
],
[
7.581872000000001,
2.8225783816876575,
4.888849824571394
],
[
3.790936000000002,
5.645156763375313,
6.591427902915041e-7
],
... | [
[
7.581872,
0,
4.642557638172471e-16
],
[
3.2419305727191733e-15,
8.467735145062969,
-4.888848506285813
],
[
0,
0,
9.77769899
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.873289 | 0 | 0 | 193 | 193 | [
"Bi",
"Sr"
] |
mp-814 | mp-814 | DySe | # generated using pymatgen
data_DySe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07632352
_cell_length_b 4.07632352
_cell_length_c 4.07632352
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DySe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76479201
_cell_length_b 5.76479201
_cell_length_c 5.76479201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
0,
0,
0
],
[
2.3534664815760014,
1.6641521084176356,
4.076323519999999
]
] | [
[
3.530199722364004,
0,
2.0381617600000004
],
[
1.1767332407879996,
3.328304216835272,
2.038161760000001
],
[
0,
0,
4.076323519999999
]
] | [
66,
34
] | [
1,
1,
1
] | -1.9789 | 0 | 0 | 225 | 225 | [
"Dy",
"Se"
] |
mp-1208479 | mp-1208479 | Tb3Fe2Si3 | # generated using pymatgen
data_Tb3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69838455
_cell_length_b 5.69838455
_cell_length_c 13.66019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.95920845
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08802400
_cell_length_b 10.63834600
_cell_length_c 13.66019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-3.3743906971875687e-18,
3.8635706713714417,
10.24514475
],
[
2.0440120006132405,
1.4556023302358343,
3.415048250000001
],
[
2.2475106570538375e-16,
0.8382697500152966,
12.119213948056
],
[
2.044012000613241,
4.480903251591979,
1.5409790519440016
],
... | [
[
4.088024001226482,
0,
1.1580429496733582e-15
],
[
-2.044012000613241,
5.319173001607276,
3.4892541997341156e-16
],
[
0,
0,
13.660193
]
] | [
65,
65,
65,
65,
65,
65,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.616747 | 0 | 0.036405 | 63 | 63 | [
"Fe",
"Si",
"Tb"
] |
mp-1094351 | mp-1094351 | MgTi2 | # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61428623
_cell_length_b 5.61428623
_cell_length_c 7.43590490
_cell_angle_alpha 74.91431116
_cell_angle_beta 74.91431116
_cell_angle_gamma 29.93882671
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84751801
_cell_length_b 2.90037800
_cell_length_c 7.43590490
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.62892029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2135005842075928e-15,
3.817111766093112,
2.4869226969071003
],
[
1.450189000929623,
1.4061129999060347,
3.487789273393504
],
[
1.450189000929623,
2.015955830685031,
0.39181944907962135
],
[
1.4501890009296223,
4.833843806143443,
-0.13639680126246573
... | [
[
2.9003780018592473,
0,
1.7759693181471616e-16
],
[
-1.4501890009296252,
5.223224765999148,
-1.4611929296993964
],
[
0,
0,
7.4359049
]
] | [
12,
12,
22,
22,
22,
22
] | [
1,
1,
1
] | 0.061732 | 0 | 0.068571 | 12 | 12 | [
"Mg",
"Ti"
] |
mp-27827 | mp-27827 | Rb2TiCl6 | # generated using pymatgen
data_Rb2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24614321
_cell_length_b 7.24614321
_cell_length_c 7.24614321
_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_Rb2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24759400
_cell_length_b 10.24759400
_cell_length_c 10.24759400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0917813664400393,
1.4791127889694147,
3.623071605000001
],
[
6.275344099320119,
4.437338366908244,
10.869214815
],
[
0,
0,
0
],
[
5.310635450931637,
1.3643040542896094,
5.29399599850995
],
[
1.9294172967769632,
1.3643040542896094,
7.246... | [
[
6.27534409932012,
0,
3.6230716049999994
],
[
2.0917813664400384,
5.916451155877659,
3.623071604999999
],
[
0,
0,
7.24614321
]
] | [
37,
37,
22,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.212139 | 2.1834 | 0 | 225 | 225 | [
"Rb",
"Ti",
"Cl"
] |
mp-30028 | mp-30028 | YSi2Rh3 | # generated using pymatgen
data_YSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53082616
_cell_length_b 5.53082616
_cell_length_c 3.68314500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000187
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53082616
_cell_length_b 5.53082616
_cell_length_c 3.68314500
_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
],
[
6.112738559353529e-16,
1.5966119560729768,
2.765413132109675
],
[
1.2225477118707055e-15,
3.193223912145953,
1.0421934920737678e-7
],
[
1.8415725000000018,
4.78983586821893,
1.5632902350404265e-7
],
[
1.841572500000001,
2.3949179... | [
[
3.683145,
0,
2.255275867522789e-16
],
[
1.8338215678060583e-15,
4.78983586821893,
-2.7654129236709766
],
[
0,
0,
5.53082616
]
] | [
39,
14,
14,
45,
45,
45
] | [
1,
1,
1
] | -1.021207 | 0 | 0.040146 | 191 | 191 | [
"Y",
"Si",
"Rh"
] |
mp-1002122 | mp-1002122 | HfIr | # generated using pymatgen
data_HfIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28496100
_cell_length_b 3.28496100
_cell_length_c 3.28496100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28496100
_cell_length_b 3.28496100
_cell_length_c 3.28496100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
0,
0,
0
],
[
1.6424805,
1.6424805,
1.6424805000000002
]
] | [
[
3.284961,
0,
2.0114584869869442e-16
],
[
-2.0114584869869442e-16,
3.284961,
2.0114584869869442e-16
],
[
0,
0,
3.284961
]
] | [
72,
77
] | [
1,
1,
1
] | -0.905561 | 0 | 0.042428 | 221 | 221 | [
"Hf",
"Ir"
] |
mp-865359 | mp-865359 | Tm2MgIn | # generated using pymatgen
data_Tm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25120406
_cell_length_b 5.25120406
_cell_length_c 5.25120406
_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_Tm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42632400
_cell_length_b 7.42632400
_cell_length_c 7.42632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.547676116415983,
3.2156926205578458,
7.87680609
],
[
1.515892038805328,
1.0718975401859494,
2.6256020300000005
],
[
0,
0,
0
],
[
3.0317840776106553,
2.1437950803718975,
5.25120406
]
] | [
[
4.547676116415984,
0,
2.6256020299999996
],
[
1.515892038805327,
4.287590160743794,
2.6256020299999996
],
[
0,
0,
5.25120406
]
] | [
69,
69,
12,
49
] | [
1,
1,
1
] | -0.28415 | 0 | 0 | 225 | 225 | [
"In",
"Mg",
"Tm"
] |
mp-1183800 | mp-1183800 | DyErAg2 | # generated using pymatgen
data_DyErAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12763008
_cell_length_b 5.12763008
_cell_length_c 5.12763008
_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_DyErAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25156400
_cell_length_b 7.25156400
_cell_length_c 7.25156400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.960438606992822,
2.093346214291081,
5.127630079999999
],
[
0,
0,
0
],
[
1.480219303496411,
1.0466731071455406,
2.56381504
],
[
4.440657910489233,
3.140019321436622,
7.691445119999999
]
] | [
[
4.440657910489234,
0,
2.5638150399999997
],
[
1.4802193034964102,
4.1866924285821625,
2.5638150399999993
],
[
0,
0,
5.127630079999999
]
] | [
66,
68,
47,
47
] | [
1,
1,
1
] | -0.334152 | 0 | 0.006073 | 225 | 225 | [
"Ag",
"Dy",
"Er"
] |
mp-1188501 | mp-1188501 | Mn3Ga4Ni9 | # generated using pymatgen
data_Mn3Ga4Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29345100
_cell_length_b 5.29345100
_cell_length_c 6.77028700
_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_Mn3Ga4Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29345100
_cell_length_b 5.29345100
_cell_length_c 6.77028700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6467255,
0,
1.620651955898339e-16
],
[
0,
0,
3.3851435
],
[
-1.620651955898339e-16,
2.6467255,
1.620651955898339e-16
],
[
0,
0,
0
],
[
-1.620651955898339e-16,
2.6467255,
3.3851435
],
[
2.6467255,
0,
3.3851435
],
[
... | [
[
5.293451,
0,
3.241303911796678e-16
],
[
-3.241303911796678e-16,
5.293451,
3.241303911796678e-16
],
[
0,
0,
6.770287
]
] | [
25,
25,
25,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.281533 | 0 | 0.012441 | 123 | 123 | [
"Ga",
"Mn",
"Ni"
] |
mp-1080464 | mp-1080464 | Ba3(CdAs2)2 | # generated using pymatgen
data_Ba3(CdAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94727892
_cell_length_b 8.94727892
_cell_length_c 7.41637435
_cell_angle_alpha 68.66747690
_cell_angle_beta 68.66747690
_cell_angle_gamma 30.24637190
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3(CdAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.27481800
_cell_length_b 4.66860400
_cell_length_c 7.41637435
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.13751040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.5612685711245384,
2.89931041364001,
4.230164790257398
],
[
0.2165198156192551,
3.9703445851990034,
0.8011689164956987
],
[
0,
0,
0
],
[
2.3096849499812704,
6.669081681837911,
-0.4009581893519921
],
[
1.4681034367625234,
0.20057331700110248,... | [
[
4.506916859687009,
0,
-1.2180163101422292
],
[
-0.7291284729432154,
6.869654998839013,
-2.6979289031046716
],
[
0,
0,
8.94727892
]
] | [
56,
56,
56,
48,
48,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.842184 | 0 | 0 | 12 | 12 | [
"As",
"Ba",
"Cd"
] |
mp-1228801 | mp-1228801 | AsPOs | # generated using pymatgen
data_AsPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00104300
_cell_length_b 5.31028162
_cell_length_c 6.10350570
_cell_angle_alpha 92.04017156
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AsPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31028162
_cell_length_b 3.00104300
_cell_length_c 6.10350570
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.04017156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.5005214999999998,
3.5615559017114147,
0.7070739190013944
],
[
1.5005215,
1.7453595968185185,
5.207384762580917
],
[
-5.362859936364999e-17,
0.8758214923843889,
2.238035405576855
],
[
-2.713262545673581e-16,
4.4310940061455435,
3.676423276005456
],
... | [
[
3.001043,
0,
1.8376088520267852e-16
],
[
-3.2495485393100813e-16,
5.306915498529933,
-0.18904701841768898
],
[
0,
0,
6.1035057
]
] | [
33,
33,
15,
15,
76,
76
] | [
1,
1,
1
] | -0.323578 | 0.7611 | 0.046267 | 10 | 10 | [
"As",
"Os",
"P"
] |
mp-24227 | mp-24227 | H8Pt(NCl3)2 | # generated using pymatgen
data_H8Pt(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07964502
_cell_length_b 7.07964502
_cell_length_c 7.07964502
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_H8Pt(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01213000
_cell_length_b 10.01213000
_cell_length_c 10.01213000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.5305330262548957,
1.7893613982608183,
4.38301885134953
],
[
7.104795793846666,
3.9911445547511835,
10.619467530000001
],
[
5.644336889873089,
3.9911445547511835,
11.46266387134953
],
[
6.131156524530947,
5.368078414276501,
10.61946753
],
[
2.53... | [
[
6.13115243709599,
0,
3.539822510000001
],
[
2.0437174790319967,
5.7805059530120015,
3.5398225100000005
],
[
0,
0,
7.079645019999999
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
78,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.850766 | 1.896 | 0 | 225 | 225 | [
"Cl",
"H",
"N",
"Pt"
] |
mp-753881 | mp-753881 | LiAg2F6 | # generated using pymatgen
data_LiAg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91988500
_cell_length_b 4.91988500
_cell_length_c 10.23238100
_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_LiAg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91988500
_cell_length_b 4.91988500
_cell_length_c 10.23238100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4599425,
0,
7.696837917724
],
[
-1.506280354355769e-16,
2.4599425,
2.535543082276
],
[
2.4599425,
0,
4.246294861666001
],
[
2.4599425,
0,
0.8527359353970001
],
[
-1.506280354355769e-16,
2.4599425,
5.9860861383340005
],
[
-1.5062... | [
[
4.919885,
0,
3.012560708711538e-16
],
[
-3.012560708711538e-16,
4.919885,
3.012560708711538e-16
],
[
0,
0,
10.232381
]
] | [
3,
3,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.762614 | 0 | 0.042309 | 113 | 113 | [
"Ag",
"F",
"Li"
] |
mp-1217386 | mp-1217386 | Th3(SbAs)2 | # generated using pymatgen
data_Th3(SbAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94968539
_cell_length_b 7.94968539
_cell_length_c 7.94968539
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Th3(SbAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17950600
_cell_length_b 9.17950600
_cell_length_c 9.17950600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.1131225672528153,
4.868168205154674,
-2.0674110818764477
],
[
0.11312256725281272,
1.6227227350515592,
2.0674110818764473
],
[
3.3356392120108254,
3.958839820668362,
3.232379177582944
],
[
-1.4618803957911597,
5.777496589640986,
2.0674110821233365
]... | [
[
7.495035264878672,
0,
-2.6498951311748815
],
[
-3.7475176324393376,
6.490890940206231,
-2.6498951294125597
],
[
0,
0,
7.949685390000001
]
] | [
90,
90,
90,
90,
90,
90,
51,
51,
51,
51,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.149419 | 0 | 0.039455 | 199 | 199 | [
"As",
"Sb",
"Th"
] |
mp-1220665 | mp-1220665 | Nd2Mn3FeGe4 | # generated using pymatgen
data_Nd2Mn3FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02397200
_cell_length_b 4.02397200
_cell_length_c 10.82745100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd2Mn3FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02397200
_cell_length_b 4.02397200
_cell_length_c 10.82745100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.011986,
0,
8.14852307358
],
[
-1.231986107414643e-16,
2.011986,
2.67892792642
],
[
0,
0,
5.4137255
],
[
0,
0,
0
],
[
2.011986,
2.011986,
5.4137255
],
[
2.011986,
2.011986,
2.463972214829286e-16
],
[
-1.2319861074... | [
[
4.023972,
0,
2.463972214829286e-16
],
[
-2.463972214829286e-16,
4.023972,
2.463972214829286e-16
],
[
0,
0,
10.827451
]
] | [
60,
60,
25,
25,
25,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.466516 | 0 | 0.001078 | 115 | 115 | [
"Fe",
"Ge",
"Mn",
"Nd"
] |
mp-9374 | mp-9374 | MnMoN2 | # generated using pymatgen
data_MnMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86448854
_cell_length_b 2.86448854
_cell_length_c 10.68461700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86448854
_cell_length_b 2.86448854
_cell_length_c 10.68461700
_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,
5.3423085
],
[
0,
0,
0
],
[
0,
0,
8.013462749999999
],
[
0,
0,
2.671154250000001
],
[
1.432244000261369,
0.8269066667410162,
6.639549219204001
],
[
3.3808185878530194e-16,
1.6538133334820324,
1.2972407192039999
],
... | [
[
2.864488000522738,
0,
8.114434094403729e-16
],
[
-1.4322440002613686,
2.4807200002230485,
1.7539933608526373e-16
],
[
0,
0,
10.684617
]
] | [
25,
25,
42,
42,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.525688 | 0 | 0 | 194 | 194 | [
"Mn",
"Mo",
"N"
] |
mp-12608 | mp-12608 | CuPt7 | # generated using pymatgen
data_CuPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57122079
_cell_length_b 5.57122079
_cell_length_c 5.57122079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CuPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87889600
_cell_length_b 7.87889600
_cell_length_c 7.87889600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.216545822821339,
2.2744413633142346,
5.57122079
],
[
0,
0,
0
],
[
2.4124093671160045,
5.36435845132652e-16,
6.9640259875
],
[
2.4124093671160045,
5.36435845132652e-16,
4.1784155925
],
[
0.8041364557053352,
2.2744413633142333,
1.39280519... | [
[
4.824818734232009,
0,
2.7856103950000004
],
[
1.6082729114106697,
4.548882726628465,
2.7856103950000004
],
[
0,
0,
5.57122079
]
] | [
29,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.043875 | 0 | 0 | 225 | 225 | [
"Cu",
"Pt"
] |
mp-982373 | mp-982373 | Pm3Zn | # generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03861290
_cell_length_b 6.03861290
_cell_length_c 6.03861290
_cell_angle_alpha 133.39465221
_cell_angle_beta 133.39465221
_cell_angle_gamma 68.03504667
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77761000
_cell_length_b 4.77761000
_cell_length_c 10.01040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.08740458681696,
1.0779291544913554,
1.1293395240148014
],
[
0.486432919462051,
3.233787463474066,
1.1293395238183852
],
[
1.7869187531395052,
2.155858308982711,
-1.889966926083407
],
[
0,
0,
0
]
] | [
[
4.387890420494415,
0,
-1.88996692588699
],
[
-0.8140529142154035,
4.311716617965421,
-1.889966926279824
],
[
0,
0,
6.0386129
]
] | [
61,
61,
61,
30
] | [
1,
1,
1
] | -0.033751 | 0 | 0.073314 | 139 | 139 | [
"Pm",
"Zn"
] |
mp-1228484 | mp-1228484 | Ba2La2Ni(WO6)2 | # generated using pymatgen
data_Ba2La2Ni(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72325925
_cell_length_b 5.72376889
_cell_length_c 9.85103840
_cell_angle_alpha 73.10516119
_cell_angle_beta 73.11416830
_cell_angle_gamma 60.00674994
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba2La2Ni(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72367864
_cell_length_b 5.72367864
_cell_length_c 27.84023309
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
2.861227630278238,
3.420214916357013,
4.678937092529886
],
[
-0.00006411143618286382,
1.2496333785454246,
3.5092205443839553
],
[
2.86163972529671,
1.9324471606387161,
0.5014533995361309
],
[
-0.0001871859505796154,
2.7374618470878684,
7.686869787640151
... | [
[
5.723259249776101,
0,
0.00005062472835486886
],
[
-2.861944089406624,
4.670217242064561,
-1.6624214531221013
],
[
0,
0,
9.850466090616658
]
] | [
56,
56,
57,
57,
28,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.864589 | 3.3029 | 0.04933 | 166 | 166 | [
"Ba",
"La",
"Ni",
"O",
"W"
] |
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