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-672232 | mp-672232 | AlNi3 | # generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00050470
_cell_length_b 4.00050470
_cell_length_c 4.00050470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65756800
_cell_length_b 5.65756800
_cell_length_c 5.65756800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.309692465439363,
1.6331992047676485,
4.000504699999999
],
[
3.4645386981590454,
2.449798807151473,
6.000757049999999
],
[
0,
0,
0
],
[
1.1548462327196818,
0.8165996023838248,
2.00025235
]
] | [
[
3.4645386981590445,
0,
2.0002523499999993
],
[
1.1548462327196825,
3.266398409535298,
2.0002523499999993
],
[
0,
0,
4.0005047
]
] | [
13,
28,
28,
28
] | [
1,
1,
1
] | -0.387186 | 0 | 0.046909 | 225 | 225 | [
"Al",
"Ni"
] |
mp-1147557 | mp-1147557 | BaNiIO6 | # generated using pymatgen
data_BaNiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16952391
_cell_length_b 5.16952391
_cell_length_c 5.84559700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaNiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16952391
_cell_length_b 5.16952391
_cell_length_c 5.84559700
_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
],
[
2.5847620022730826,
1.4923130014126447,
2.9227985000000007
],
[
9.929270737268474e-16,
2.98462600282529,
2.9227985000000007
],
[
1.5522917442751116,
2.7601000501977504,
1.8288534774200012
],
[
-0.9705910556635533,
1.7525649272940... | [
[
5.1695240045461635,
0,
1.464406966504062e-15
],
[
-2.5847620022730804,
4.476939004237934,
3.165420454748605e-16
],
[
0,
0,
5.845597
]
] | [
56,
28,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.526704 | 0 | 0 | 149 | 149 | [
"Ba",
"I",
"Ni",
"O"
] |
mp-1206580 | mp-1206580 | GdSnGe | # generated using pymatgen
data_GdSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52723626
_cell_length_b 8.52723626
_cell_length_c 4.12950300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.53637833
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33686600
_cell_length_b 16.49383601
_cell_length_c 4.12950300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.09712725,
2.495591112844055,
0.9639194603856267
],
[
1.0323757500000006,
1.6987078620130118,
6.46047373659497
],
[
3.0971272499999998,
1.0230314629573878,
3.8907619408521366
],
[
1.0323757500000008,
3.171267511899679,
3.533631256128459
],
[
3.0... | [
[
4.129503,
0,
2.528591315509696e-16
],
[
6.744947180983145e-16,
4.194298974857066,
-1.102843063019404
],
[
0,
0,
8.52723626
]
] | [
64,
64,
50,
50,
32,
32
] | [
1,
1,
1
] | -0.634019 | 0 | 0 | 63 | 63 | [
"Gd",
"Ge",
"Sn"
] |
mp-10402 | mp-10402 | TiTl2F6 | # generated using pymatgen
data_TiTl2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03942347
_cell_length_b 6.03942347
_cell_length_c 4.95172400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999423
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiTl2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03942347
_cell_length_b 6.03942347
_cell_length_c 4.95172400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.4121389256440007,
1.7434314844445045,
3.01971155942687
],
[
1.5395850743560016,
3.486862968889009,
-3.5114625999368347e-7
],
[
1.0672203151,
0.7855902268906936,
1.3606820286777477
],
[
1.0672203151000006,
0.7855902268906936,
... | [
[
4.951724,
0,
3.032056473430564e-16
],
[
2.0024541630203927e-15,
5.230294453333513,
-3.0197122617193903
],
[
0,
0,
6.03942347
]
] | [
22,
81,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.05793 | 3.9155 | 0 | 164 | 164 | [
"Ti",
"Tl",
"F"
] |
mp-1224459 | mp-1224459 | Hf3TaCo8 | # generated using pymatgen
data_Hf3TaCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38580270
_cell_length_b 8.38580270
_cell_length_c 8.38580327
_cell_angle_alpha 33.52988283
_cell_angle_beta 33.52988283
_cell_angle_gamma 33.52988280
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3TaCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83770208
_cell_length_b 4.83770208
_cell_length_c 23.72098493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.211884463877285,
2.578986144261992,
2.790259026457411
],
[
0.008793007879315083,
0.0053840616193599426,
8.356614886533078
],
[
3.3609167013346815,
2.057928625321713,
5.6150459153117716
],
[
0.8401735873528243,
0.5144481191592715,
5.59684763809124
],
... | [
[
4.632081154242586,
0,
1.3954162203554719
],
[
2.1058559180295076,
4.12571771598463,
1.3954162203554719
],
[
0,
0,
8.38580327
]
] | [
72,
72,
72,
73,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.32557 | 0 | 0.011929 | 160 | 160 | [
"Co",
"Hf",
"Ta"
] |
mp-1217390 | mp-1217390 | Th2Fe17C | # generated using pymatgen
data_Th2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48559672
_cell_length_b 6.48559672
_cell_length_c 6.49946844
_cell_angle_alpha 83.92713978
_cell_angle_beta 83.92713978
_cell_angle_gamma 83.19778693
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70000000
_cell_length_b 8.61172800
_cell_length_c 6.49946844
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.13293733
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.755506010140303,
4.26486547936946,
5.10361130900759
],
[
2.3932013617007004,
2.146287240712828,
2.768119414575839
],
[
2.8012905727008537,
5.446876884065591,
3.044173621975296
],
[
2.451220270730562,
2.1983201561890158,
5.999697811010322
],
[
5... | [
[
6.449200638120848,
0,
0.6861311417917144
],
[
0.699506733720156,
6.4111527200822875,
0.6861311417917144
],
[
0,
0,
6.49946844
]
] | [
90,
90,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.036739 | 0 | 0.007125 | 12 | 12 | [
"C",
"Fe",
"Th"
] |
mp-1112663 | mp-1112663 | Cs2LiYI6 | # generated using pymatgen
data_Cs2LiYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56114120
_cell_length_b 8.56114120
_cell_length_c 8.56114120
_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_Cs2LiYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.10728199
_cell_length_b 12.10728199
_cell_length_c 12.10728199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4713885881951967,
1.7475356296598705,
4.280570599999999
],
[
7.414165764585593,
5.242606888979616,
12.841711799999999
],
[
4.942777176390396,
3.495071259319743,
8.561141199999998
],
[
0,
0,
0
],
[
3.7089413665111173,
5.239978595392607,
... | [
[
7.414165764585594,
0,
4.280570599999999
],
[
2.471388588195196,
6.990142518639488,
4.2805706
],
[
0,
0,
8.561141199999998
]
] | [
55,
55,
3,
39,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.672249 | 3.0089 | 0 | 225 | 225 | [
"Cs",
"I",
"Li",
"Y"
] |
mp-865573 | mp-865573 | Li2ErTl | # generated using pymatgen
data_Li2ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82570963
_cell_length_b 4.82570963
_cell_length_c 4.82570963
_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_Li2ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82458401
_cell_length_b 6.82458401
_cell_length_c 6.82458401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.179187130867204,
2.9551315600837524,
7.238564445
],
[
1.3930623769557346,
0.9850438533612503,
2.4128548149999998
],
[
0,
0,
0
],
[
2.7861247539114684,
1.9700877067225016,
4.8257096299999995
]
] | [
[
4.179187130867205,
0,
2.4128548149999998
],
[
1.3930623769557342,
3.940175413445003,
2.4128548149999998
],
[
0,
0,
4.82570963
]
] | [
3,
3,
68,
81
] | [
1,
1,
1
] | -0.211153 | 0 | 0.00706 | 225 | 225 | [
"Er",
"Li",
"Tl"
] |
mp-23260 | mp-23260 | BaI2 | # generated using pymatgen
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41931600
_cell_length_b 9.02369800
_cell_length_c 10.84341800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41931600
_cell_length_b 9.02369800
_cell_length_c 10.84341800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.3548289999999998,
2.21464108165,
9.602714112440001
],
[
4.064487,
6.80905691835,
1.2407038875600005
],
[
1.3548289999999996,
6.72649008165,
6.66241288756
],
[
4.064487,
2.29720791835,
4.18100511244
],
[
1.354829,
0.20637197326,
1.783210... | [
[
5.419316,
0,
3.318373996484019e-16
],
[
-5.525421436086186e-16,
9.023698,
5.525421436086186e-16
],
[
0,
0,
10.843418
]
] | [
56,
56,
56,
56,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -2.050706 | 3.4358 | 0 | 62 | 62 | [
"Ba",
"I"
] |
mp-567629 | mp-567629 | CsPbBr3 | # generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37036600
_cell_length_b 8.42533500
_cell_length_c 12.01129500
_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_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37036600
_cell_length_b 8.42533500
_cell_length_c 12.01129500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.254765852558,
3.944615466975,
3.0028237500000006
],
[
0.06958285255799998,
0.268052033025,
9.008471250000001
],
[
8.300783147442,
8.157282966975,
3.002823750000001
],
[
4.1156001474420005,
4.480719533025001,
9.008471250000001
],
[
4.185183,
... | [
[
8.370366,
0,
5.125370964795917e-16
],
[
-5.159029769747083e-16,
8.425335,
5.159029769747083e-16
],
[
0,
0,
12.011295
]
] | [
55,
55,
55,
55,
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.635623 | 2.0087 | 0.00127 | 62 | 62 | [
"Cs",
"Pb",
"Br"
] |
mp-1227512 | mp-1227512 | Bi4(SeS)3 | # generated using pymatgen
data_Bi4(SeS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10931000
_cell_length_b 11.42379500
_cell_length_c 11.85730000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi4(SeS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10931000
_cell_length_b 11.42379500
_cell_length_c 11.85730000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.054655,
2.3906918510349997,
7.8142571325
],
[
2.0546549999999995,
9.033103148964999,
1.8856071325000008
],
[
-1.9939200099518894e-16,
3.256318493365,
4.0471929225
],
[
-5.001136980480879e-16,
8.167476506635,
9.9758429225
],
[
-6.437788780232952... | [
[
4.10931,
0,
2.516226669102105e-16
],
[
-6.995056990432769e-16,
11.423795,
6.995056990432769e-16
],
[
0,
0,
11.8573
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.635797 | 1.2611 | 0.020897 | 26 | 26 | [
"Bi",
"S",
"Se"
] |
mp-983154 | mp-983154 | Pm2ZnPt | # generated using pymatgen
data_Pm2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12157583
_cell_length_b 5.12157583
_cell_length_c 5.12157583
_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_Pm2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24300200
_cell_length_b 7.24300200
_cell_length_c 7.24300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.478471592062792,
1.0454372885392698,
2.5607879149999997
],
[
4.435414776188371,
3.13631186561781,
7.682363744999998
],
[
0,
0,
0
],
[
2.956943184125581,
2.0908745770785395,
5.1215758299999985
]
] | [
[
4.435414776188371,
0,
2.5607879149999992
],
[
1.4784715920627896,
4.181749154157081,
2.5607879149999992
],
[
0,
0,
5.121575829999999
]
] | [
61,
61,
30,
78
] | [
1,
1,
1
] | -0.688413 | 0 | 0 | 225 | 225 | [
"Pm",
"Zn",
"Pt"
] |
mp-21015 | mp-21015 | HoCuSb2 | # generated using pymatgen
data_HoCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31696500
_cell_length_b 4.31696500
_cell_length_c 9.75263200
_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_HoCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31696500
_cell_length_b 4.31696500
_cell_length_c 9.75263200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3216893423202883e-16,
2.1584825,
7.311714005144
],
[
2.1584825,
0,
2.440917994856
],
[
0,
0,
4.876316
],
[
2.1584825,
2.1584825,
4.876316
],
[
-1.3216893423202883e-16,
2.1584825,
3.286646736632
],
[
2.1584825,
0,
6.4659... | [
[
4.316965,
0,
2.6433786846405765e-16
],
[
-2.6433786846405765e-16,
4.316965,
2.6433786846405765e-16
],
[
0,
0,
9.752632
]
] | [
67,
67,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.686826 | 0 | 0 | 129 | 129 | [
"Cu",
"Ho",
"Sb"
] |
mp-754625 | mp-754625 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05208367
_cell_length_b 7.05208367
_cell_length_c 5.80719287
_cell_angle_alpha 89.96231185
_cell_angle_beta 89.96231185
_cell_angle_gamma 70.06317202
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54899600
_cell_length_b 8.09618600
_cell_length_c 5.80719287
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04602651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.80947653023552,
4.955092913532312,
3.582237244243994
],
[
5.8079636993267165,
1.6743526631949732,
5.882132932678359
],
[
2.90512430794161,
3.3147227883636425,
8.25631698923879
],
[
2.9035958068395082,
0,
3.527951769222386
],
[
5.652027966852323... | [
[
5.8071916136790165,
0,
0.003819868444771904
],
[
0.0030570022042033366,
6.629445576727285,
2.4046467700328096
],
[
0,
0,
7.05208367
]
] | [
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.731826 | 1.0806 | 0.018359 | 12 | 12 | [
"N",
"O",
"Sr",
"Ta"
] |
mp-18636 | mp-18636 | Ba3Sn5 | # generated using pymatgen
data_Ba3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20677080
_cell_length_b 7.20677080
_cell_length_c 11.31927300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.65379528
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10453600
_cell_length_b 11.17397000
_cell_length_c 11.31927300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.654246398492082,
2.0797935117244184,
5.6596365
],
[
1.0967742826687077,
4.978417094033407,
4.4128743962043044e-16
],
[
1.0967742826687077,
4.978417094033407,
5.6596365
],
[
4.654246398492082,
2.0797935117244184,
4.412874396204305e-16
],
[
4.890... | [
[
7.206770800000001,
0,
4.4128743962043054e-16
],
[
-1.4557501188392115,
7.058210605757827,
4.412874396204305e-16
],
[
0,
0,
11.319273
]
] | [
56,
56,
56,
56,
56,
56,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.625947 | 0 | 0 | 63 | 63 | [
"Ba",
"Sn"
] |
mp-3762 | mp-3762 | VCu3S4 | # generated using pymatgen
data_VCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40867700
_cell_length_b 5.40867700
_cell_length_c 5.40867700
_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_VCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40867700
_cell_length_b 5.40867700
_cell_length_c 5.40867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
2.7043385
],
[
-1.655929743917977e-16,
2.7043385,
1.655929743917977e-16
],
[
2.7043385,
0,
1.655929743917977e-16
],
[
4.130574172838,
4.130574172838,
1.2781028271620005
],
[
4.130574172838,
1.278102827161999... | [
[
5.408677,
0,
3.311859487835954e-16
],
[
-3.311859487835954e-16,
5.408677,
3.311859487835954e-16
],
[
0,
0,
5.408677
]
] | [
23,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.856605 | 1.2083 | 0 | 215 | 215 | [
"V",
"Cu",
"S"
] |
mp-1187371 | mp-1187371 | TbLuIr2 | # generated using pymatgen
data_TbLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81139637
_cell_length_b 4.81139637
_cell_length_c 4.81139637
_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_TbLuIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80434200
_cell_length_b 6.80434200
_cell_length_c 6.80434200
_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
],
[
2.777860989397489,
1.9642443427965357,
4.81139637
],
[
4.166791484096233,
2.9463665141948043,
7.217094555000001
],
[
1.3889304946987442,
0.9821221713982681,
2.405698184999999
]
] | [
[
4.166791484096232,
0,
2.4056981850000008
],
[
1.3889304946987442,
3.9284886855930723,
2.4056981850000003
],
[
0,
0,
4.81139637
]
] | [
65,
71,
77,
77
] | [
1,
1,
1
] | -0.883815 | 0 | 0.023243 | 225 | 225 | [
"Ir",
"Lu",
"Tb"
] |
mp-11562 | mp-11562 | TbRh5 | # generated using pymatgen
data_TbRh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25202382
_cell_length_b 5.25202382
_cell_length_c 4.33390100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999776
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbRh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25202382
_cell_length_b 5.25202382
_cell_length_c 4.33390100
_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
],
[
4.333901000000001,
3.0322574347106053,
-1.1854723922895911e-7
],
[
5.804602950810776e-16,
1.5161287173553026,
2.6260118507263805
],
[
2.166950500000001,
2.274193076032953,
1.3130058660895711
],
[
2.166950500000001,
2.274193076032... | [
[
4.333901,
0,
2.653748993735757e-16
],
[
1.7413808852432324e-15,
4.548386152065907,
-2.6260120878208584
],
[
0,
0,
5.25202382
]
] | [
65,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.298345 | 0 | 0.070092 | 191 | 191 | [
"Tb",
"Rh"
] |
mp-1105906 | mp-1105906 | Lu6GaNi2 | # generated using pymatgen
data_Lu6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12290745
_cell_length_b 8.12290745
_cell_length_c 8.12290745
_cell_angle_alpha 111.84615679
_cell_angle_beta 110.02838424
_cell_angle_gamma 106.58268134
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10261800
_cell_length_b 9.31492000
_cell_length_c 9.71087600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5823224538713256,
5.068819196977156,
5.4928598566497495
],
[
5.151670838335615,
1.5723325146342764,
-2.470198530111795
],
[
3.0129130794032064,
5.068819196977156,
0.5858749583787993
],
[
0.5564353050610837,
1.572332514634276,
2.4367863681591553
],
... | [
[
7.631658938422613,
0,
-2.781979023271715
],
[
-4.062310553958323,
6.641151711611432,
-2.3182671001903277
],
[
0,
0,
8.122907449999998
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.411936 | 0 | 0 | 71 | 71 | [
"Ga",
"Lu",
"Ni"
] |
mp-1185170 | mp-1185170 | La3Lu | # generated using pymatgen
data_La3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38949083
_cell_length_b 6.38949083
_cell_length_c 6.38949083
_cell_angle_alpha 132.02448048
_cell_angle_beta 132.02448048
_cell_angle_gamma 70.19036539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19518600
_cell_length_b 5.19518600
_cell_length_c 10.45573800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3249152978251084,
1.1631295682084655,
1.0826868568466992
],
[
0.48176612636338956,
3.489388704625396,
1.0826868573974067
],
[
1.903340712094249,
2.326259136416931,
-2.1120585578779463
],
[
0,
0,
0
]
] | [
[
4.7464898835559675,
0,
-2.112058558428653
],
[
-0.9398084593674697,
4.652518272833862,
-2.1120585573272397
],
[
0,
0,
6.389490829999999
]
] | [
57,
57,
57,
71
] | [
1,
1,
1
] | 0.029487 | 0 | 0.029487 | 139 | 139 | [
"La",
"Lu"
] |
mp-1093993 | mp-1093993 | ZnO | # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63793800
_cell_length_b 5.63793800
_cell_length_c 3.27902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO... | # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63793800
_cell_length_b 5.63793800
_cell_length_c 3.27902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO... | [
[
1.639511,
1.021921366004,
1.0219213660040003
],
[
1.6395109999999997,
4.616016633996,
4.616016633996001
],
[
-2.3518670463013525e-16,
3.8408903660040004,
1.7970476339960004
],
[
-1.100374316444263e-16,
1.7970476339960002,
3.8408903660040004
],
[
... | [
[
3.279022,
0,
2.007821898316876e-16
],
[
-3.4522413627456154e-16,
5.637938,
3.4522413627456154e-16
],
[
0,
0,
5.637938
]
] | [
30,
30,
30,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.767771 | 0.7376 | 0.023125 | 136 | 136 | [
"O",
"Zn"
] |
mp-7848 | mp-7848 | AlPO4 | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17722412
_cell_length_b 5.17722412
_cell_length_c 5.17722412
_cell_angle_alpha 121.19742778
_cell_angle_beta 121.19742778
_cell_angle_gamma 87.93821238
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08324000
_cell_length_b 5.08324000
_cell_length_c 7.45224400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
2.9698483871866235,
1.0498360202683472,
0.09313105686989909
],
[
3.7669375177718014,
0.1683769002747187,
-0.8830298291496326
],
[
3.24078262419352,
0.5738949601517325,
1.5302424070497793
],
[
1.4622251035603637,
0.944050343522027... | [
[
4.428532876712552,
0,
-2.4954810032329107
],
[
-1.4062050813911617,
4.199344081073389,
-2.495481002821671
],
[
0,
0,
5.17722412
]
] | [
13,
15,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.120801 | 5.8209 | 0 | 82 | 82 | [
"Al",
"P",
"O"
] |
mp-23195 | mp-23195 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07516400
_cell_length_b 8.07516400
_cell_length_c 5.72670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07516400
_cell_length_b 8.07516400
_cell_length_c 5.72670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
4.263153165536,
6.177161303111999,
3.7707220552920004
],
[
4.263153165536001,
1.8980026968879997,
4.3044419447080005
],
[
1.4635508344639998,
3.7707220552919996,
1.8980026968880002
],
[
1.4635508344639998,
4.304441944708,
6.177161303112
],
[
1.39... | [
[
5.726704,
0,
3.506594861632172e-16
],
[
-4.944611872594969e-16,
8.075164,
4.944611872594969e-16
],
[
0,
0,
8.075164
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.619278 | 1.6693 | 0.022449 | 114 | 114 | [
"Bi",
"O"
] |
mp-1246399 | mp-1246399 | MgV2(CrS4)2 | # generated using pymatgen
data_MgV2(CrS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95960364
_cell_length_b 7.02941575
_cell_length_c 7.03026119
_cell_angle_alpha 60.79303457
_cell_angle_beta 60.28925266
_cell_angle_gamma 60.28783025
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MgV2(CrS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95960364
_cell_length_b 7.11393415
_cell_length_c 9.92509464
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.039804421904939,
5.093130526339512,
10.47753855612516
],
[
4.308760416084765,
2.8104265069484202,
6.96517570439436
],
[
6.924436382163378,
2.810941076122812,
8.453285152058317
],
[
7.032806747358006,
2.8731866011958576,
5.226409238393705
],
[
6... | [
[
6.048558500197089,
0,
3.4425314661735174
],
[
2.0504905324462133,
5.781676116760655,
3.423568542562429
],
[
0,
0,
7.025758010688074
]
] | [
12,
23,
23,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.157712 | 0.0725 | 0.045982 | 44 | 44 | [
"Cr",
"Mg",
"S",
"V"
] |
mp-1018054 | mp-1018054 | HfPt3 | # generated using pymatgen
data_HfPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03348900
_cell_length_b 4.03348900
_cell_length_c 4.03348900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03348900
_cell_length_b 4.03348900
_cell_length_c 4.03348900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
2.0167445,
2.0167445,
2.469799696623029e-16
],
[
2.0167445,
0,
2.0167445
],
[
-1.2348998483115146e-16,
2.0167445,
2.0167445
]
] | [
[
4.033489,
0,
2.469799696623029e-16
],
[
-2.469799696623029e-16,
4.033489,
2.469799696623029e-16
],
[
0,
0,
4.033489
]
] | [
72,
78,
78,
78
] | [
1,
1,
1
] | -1.084809 | 0 | 0.004825 | 221 | 221 | [
"Hf",
"Pt"
] |
mp-25321 | mp-25321 | MnVO4 | # generated using pymatgen
data_MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02889298
_cell_length_b 5.02889298
_cell_length_c 6.45702700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.28593651
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67609200
_cell_length_b 8.30307401
_cell_length_c 6.45702700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
0,
0,
3.2285135
],
[
2.6200454159539226,
1.6467202854434442,
4.84277025
],
[
0.583246101272699,
3.039103431195177,
1.6142567500000002
],
[
-0.26530603827043153,
3.6191849781964547,
0.23930387764700037
],
[
2.244196716... | [
[
5.02889298,
0,
3.079308845605797e-16
],
[
-1.8256014627733788,
4.685823716638621,
3.079308845605797e-16
],
[
0,
0,
6.457027
]
] | [
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.176151 | 1.325 | 0.024573 | 63 | 63 | [
"Mn",
"O",
"V"
] |
mp-756646 | mp-756646 | SrLu2O4 | # generated using pymatgen
data_SrLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81416319
_cell_length_b 6.81416319
_cell_length_c 6.81416319
_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_SrLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63668200
_cell_length_b 9.63668200
_cell_length_c 9.63668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.934158952048539,
2.7818704732592825,
6.81416319
],
[
1.9670794760242696,
1.3909352366296408,
3.4070815950000006
],
[
5.90123842807281,
2.0864028549444615,
10.221244785
],
[
6.884778166084945,
4.868273328203745,
11.9247855825
],
[
3.934158952048... | [
[
5.901238428072809,
0,
3.4070815949999993
],
[
1.9670794760242694,
5.563740946518566,
3.4070815950000006
],
[
0,
0,
6.81416319
]
] | [
38,
38,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.824839 | 3.7628 | 0.009879 | 227 | 227 | [
"Lu",
"O",
"Sr"
] |
mp-1177246 | mp-1177246 | Li4V3O8 | # generated using pymatgen
data_Li4V3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14351455
_cell_length_b 6.14351455
_cell_length_c 6.14351460
_cell_angle_alpha 56.84115084
_cell_angle_beta 56.84115084
_cell_angle_gamma 56.84115648
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4V3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84788974
_cell_length_b 5.84788974
_cell_length_c 15.39777584
_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
],
[
4.464949901760261,
3.0855754459065627,
4.036359505918809
],
[
3.4807693340860877,
2.4054416346052085,
5.855002259337304
],
[
2.4965887664119144,
1.7253078233038555,
7.6736450127558
],
[
4.389994435220782,
4.810883269210418,
7... | [
[
5.143088465902788,
0,
2.7832449593373045
],
[
1.8184502022693874,
4.810883269210418,
2.7832449593373045
],
[
0,
0,
6.1435146
]
] | [
3,
3,
3,
3,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.434245 | 1.5517 | 0.075519 | 166 | 166 | [
"Li",
"O",
"V"
] |
mp-17388 | mp-17388 | Yb3Cu6Sn5 | # generated using pymatgen
data_Yb3Cu6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36355008
_cell_length_b 8.36355008
_cell_length_c 8.36355008
_cell_angle_alpha 149.57366651
_cell_angle_beta 107.46460386
_cell_angle_gamma 80.65391348
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb3Cu6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38937400
_cell_length_b 9.89506200
_cell_length_c 12.75213800
_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
],
[
3.408246402587299,
2.4463605117280163,
4.194053280860523
],
[
2.4191154023952333,
5.371236112846221,
7.831356377924525
],
[
2.6044849186043626,
2.3902927087365686,
7.149702364754246
],
[
3.2228768863781703,
5.427303915837667,
... | [
[
4.235553731100965,
0,
1.1518197368282415
],
[
1.591808073881567,
7.817596624574237,
2.5100398427194244
],
[
0,
0,
8.363550079237383
]
] | [
70,
70,
70,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.368827 | 0 | 0.002547 | 71 | 71 | [
"Cu",
"Sn",
"Yb"
] |
mp-13934 | mp-13934 | Ba2TmReO6 | # generated using pymatgen
data_Ba2TmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94796728
_cell_length_b 5.94796728
_cell_length_c 5.94796728
_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_Ba2TmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41169600
_cell_length_b 8.41169600
_cell_length_c 8.41169600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7170302551195427,
1.2141237368974962,
2.9739836399999993
],
[
5.151090765358629,
3.64237121069249,
8.921950919999999
],
[
3.4340605102390858,
2.428247473794993,
5.9479672799999985
],
[
0,
0,
0
],
[
5.240541173529337,
3.705622200889901,
... | [
[
5.15109076535863,
0,
2.9739836399999997
],
[
1.717030255119542,
4.856494947589987,
2.97398364
],
[
0,
0,
5.9479672799999985
]
] | [
56,
56,
69,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.072706 | 0 | 0 | 225 | 225 | [
"Ba",
"O",
"Re",
"Tm"
] |
mp-1079743 | mp-1079743 | SmMgPd | # generated using pymatgen
data_SmMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61577198
_cell_length_b 7.61577198
_cell_length_c 4.05871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999984
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61577198
_cell_length_b 7.61577198
_cell_length_c 4.05871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0293570000000014,
3.8595925645076528,
2.2283367917100843
],
[
2.0293570000000027,
6.595452014743337,
-0.6487876333941756
],
[
2.029357000000001,
2.735859450235684,
6.036222784848139
],
[
6.086610813548944e-16,
1.5897875399897783,
0.9178642582480457
]... | [
[
4.058714,
0,
2.4852455543772754e-16
],
[
2.5251141138921026e-15,
6.595452014743337,
-3.807886008417976
],
[
0,
0,
7.61577198
]
] | [
62,
62,
62,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | -0.67142 | 0 | 0 | 189 | 189 | [
"Mg",
"Pd",
"Sm"
] |
mp-22795 | mp-22795 | Pb2Au | # generated using pymatgen
data_Pb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01601618
_cell_length_b 6.01601618
_cell_length_c 6.01601618
_cell_angle_alpha 104.11325977
_cell_angle_beta 104.11325977
_cell_angle_gamma 120.81855984
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39828400
_cell_length_b 7.39828400
_cell_length_c 5.94143000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
6.458148140732041,
4.283629178235798,
6.67536342273033
],
[
1.2916296281348614,
0.9477476066019079,
3.741479156539509
],
[
4.698519766223617,
2.615688392418853,
3.758021815002451
],
[
3.051258002643284,
2.6156883924188534,
6.6588207642673884
],
[
... | [
[
5.166518513020359,
0,
2.9338842664311295
],
[
2.5832592558465426,
5.231376784837706,
1.4669421328387093
],
[
0,
0,
6.01601618
]
] | [
82,
82,
82,
82,
79,
79
] | [
1,
1,
1
] | -0.080863 | 0 | 0 | 140 | 140 | [
"Pb",
"Au"
] |
mp-1114333 | mp-1114333 | Na3RhF6 | # generated using pymatgen
data_Na3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90469942
_cell_length_b 5.90469942
_cell_length_c 5.90469942
_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_Na3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35050600
_cell_length_b 8.35050600
_cell_length_c 8.35050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.113619699431241,
3.615875165876946,
8.85704913
],
[
1.7045398998104138,
1.205291721958982,
2.95234971
],
[
3.4090797996208275,
2.410583443917964,
5.90469942
],
[
0,
0,
0
],
[
1.6303310507322668,
1.1528181415517758,
5.90469942
],
[
... | [
[
5.113619699431242,
0,
2.95234971
],
[
1.7045398998104129,
4.821166887835928,
2.95234971
],
[
0,
0,
5.904699420000001
]
] | [
11,
11,
11,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.49114 | 2.1335 | 0.006888 | 225 | 225 | [
"F",
"Na",
"Rh"
] |
mp-753275 | mp-753275 | Li3FeNi3O8 | # generated using pymatgen
data_Li3FeNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82360866
_cell_length_b 5.82360866
_cell_length_c 5.85109048
_cell_angle_alpha 60.97015407
_cell_angle_beta 60.97015407
_cell_angle_gamma 59.49112203
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3FeNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11254801
_cell_length_b 5.77875800
_cell_length_c 5.85109048
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.98034441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.4446895011841328,
2.096405422045481,
1.512548068101415
],
[
0,
0,
2.92554524
],
[
1.4446895011841323,
2.096405422045481,
1.5125480681014152
],
[
2.889379002368265,
0,
5.625456992467943e-16
],
[
-1.4446895011841328,
2.096405422045481,
-... | [
[
5.77875800473653,
0,
3.5384687467738684e-16
],
[
-2.8893790023682655,
4.192810844090962,
-2.82599434379717
],
[
0,
0,
5.85109048
]
] | [
3,
3,
3,
26,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.468136 | 0 | 0.022213 | 12 | 12 | [
"Fe",
"Li",
"Ni",
"O"
] |
mp-22862 | mp-22862 | NaCl | # generated using pymatgen
data_NaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02463542
_cell_length_b 4.02463542
_cell_length_c 4.02463542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69169399
_cell_length_b 5.69169399
_cell_length_c 5.69169399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
0,
0,
0
],
[
2.323624343127103,
1.6430505299553109,
4.024635419999999
]
] | [
[
3.485436514690654,
0,
2.0123177099999996
],
[
1.1618121715635523,
3.2861010599106226,
2.0123177099999996
],
[
0,
0,
4.02463542
]
] | [
11,
17
] | [
1,
1,
1
] | -2.109608 | 5.1451 | 0 | 225 | 225 | [
"Na",
"Cl"
] |
mp-1218990 | mp-1218990 | SmY4Se5 | # generated using pymatgen
data_SmY4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.81996948
_cell_length_b 16.81996948
_cell_length_c 16.81997016
_cell_angle_alpha 14.08877183
_cell_angle_beta 14.08877183
_cell_angle_gamma 14.08877186
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SmY4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12554204
_cell_length_b 4.12554204
_cell_length_c 49.95139775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.6648107435593396,
2.1374193886525568,
3.982407910360775
],
[
1.2223307116268198,
0.7128972122143471,
6.928241710153293
],
[
4.88800912344274,
2.8508226490872084,
10.903628002962451
],
[
2.4455290915102195,
1.4263004726489992,
... | [
[
4.09440010706896,
0,
0.5059497765578732
],
[
2.0159397280005993,
3.563719861301556,
0.5059497765578732
],
[
0,
0,
16.81997016
]
] | [
62,
39,
39,
39,
39,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.0058 | 0 | 0.001192 | 166 | 166 | [
"Se",
"Sm",
"Y"
] |
mp-1211972 | mp-1211972 | K2BaAs5 | # generated using pymatgen
data_K2BaAs5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68611218
_cell_length_b 6.68611218
_cell_length_c 11.86185200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.38688956
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2BaAs5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91776600
_cell_length_b 10.77614801
_cell_length_c 11.86185200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.07453700160023741,
4.8578494978268,
1.7521616063280006
],
[
4.613614857234373,
1.5227657263183643,
7.683087606328
],
[
-0.7645875560423718,
5.474395585705499,
9.165071809652
],
[
5.452739414876983,
0.9062196384396654,
3.2341458096520004
],
[
1.... | [
[
6.686112179999999,
0,
4.094062939988566e-16
],
[
-1.9979603211653885,
6.380615224145164,
4.0940629399885663e-16
],
[
0,
0,
11.861852
]
] | [
19,
19,
19,
19,
56,
56,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.531989 | 0 | 0.017018 | 36 | 36 | [
"As",
"Ba",
"K"
] |
mp-865192 | mp-865192 | EuAg2Sn | # generated using pymatgen
data_EuAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08399876
_cell_length_b 5.08399876
_cell_length_c 5.08399876
_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_EuAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18986000
_cell_length_b 7.18986000
_cell_length_c 7.18986000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.935248052645723,
2.0755338024903986,
5.083998759999998
],
[
1.4676240263228613,
1.0377669012451987,
2.541999379999999
],
[
4.402872078968585,
3.1133007037355984,
7.625998139999999
],
[
0,
0,
0
]
] | [
[
4.402872078968586,
0,
2.5419993799999996
],
[
1.4676240263228606,
4.151067604980798,
2.54199938
],
[
0,
0,
5.083998759999999
]
] | [
63,
47,
47,
50
] | [
1,
1,
1
] | -0.345031 | 0 | 0.013505 | 225 | 225 | [
"Ag",
"Eu",
"Sn"
] |
mp-1220635 | mp-1220635 | Nb3Pd | # generated using pymatgen
data_Nb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81015294
_cell_length_b 2.81015294
_cell_length_c 9.11958400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.63867449
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43546800
_cell_length_b 4.44807799
_cell_length_c 9.11958400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.0499820293692734,
1.3594660072178386,
2.1959684684480005
],
[
0,
0,
4.559792
],
[
1.0499820293692734,
1.3594660072178386,
6.9236155315520005
],
[
0,
0,
0
]
] | [
[
2.81015294,
0,
1.7207224015427622e-16
],
[
-0.7101888812614532,
2.7189320144356772,
1.7207224015427622e-16
],
[
0,
0,
9.119584
]
] | [
41,
41,
41,
46
] | [
1,
1,
1
] | -0.155785 | 0 | 0.018277 | 65 | 65 | [
"Nb",
"Pd"
] |
mp-571079 | mp-571079 | TlCl | # generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58535308
_cell_length_b 6.58535308
_cell_length_c 4.81795000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.27155971
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36703800
_cell_length_b 12.42563801
_cell_length_c 4.81795000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.5524353044596255,
1.2044875,
0.6771523329557962
],
[
1.5675589241088008,
3.6134625,
4.460213017574411
],
[
0.5707675204489565,
3.6134625,
1.6240185204919326
],
[
3.5492267081194706,
1.2044875,
3.513346830038274
]
] | [
[
4.119994228568426,
0,
-1.447987729469793
],
[
7.74785452000955e-16,
4.81795,
2.950143522975995e-16
],
[
0,
0,
6.58535308
]
] | [
81,
81,
17,
17
] | [
1,
1,
1
] | -1.304684 | 2.659 | 0.019311 | 63 | 63 | [
"Cl",
"Tl"
] |
mp-1215 | mp-1215 | Ti2O | # generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98280483
_cell_length_b 2.98280483
_cell_length_c 4.80353000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001847
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98280483
_cell_length_b 2.98280483
_cell_length_c 4.80353000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.4914019986392744,
0.8610616658989521,
1.2823311546800005
],
[
-4.804602640658055e-16,
1.7221233317979041,
3.5211988453200007
],
[
0,
0,
0
]
] | [
[
2.982803997278549,
0,
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],
[
-1.4914019986392753,
2.583184997696856,
1.8264411937703826e-16
],
[
0,
0,
4.80353
]
] | [
22,
22,
8
] | [
1,
1,
1
] | -2.035536 | 0 | 0 | 164 | 164 | [
"Ti",
"O"
] |
mp-1205756 | mp-1205756 | DyMgAu | # generated using pymatgen
data_DyMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68262079
_cell_length_b 7.68262079
_cell_length_c 4.03567200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000680
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68262079
_cell_length_b 7.68262079
_cell_length_c 4.03567200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0449649969464896e-15,
2.7293881320174997,
1.5758134046503753
],
[
4.035672,
9.863500936907172e-17,
4.5309946285598794
],
[
1.502313582152181e-15,
3.9239561838690302,
5.41712394142457
],
[
2.0178360000000017,
4.996615007820573,
2.8847978104824614
],
... | [
[
4.035672,
0,
2.4711363986042987e-16
],
[
2.5472785790986705e-15,
6.65334431588653,
-3.8413096053651743
],
[
0,
0,
7.68262079
]
] | [
66,
66,
66,
12,
12,
12,
79,
79,
79
] | [
1,
1,
1
] | -0.685586 | 0 | 0 | 189 | 189 | [
"Au",
"Dy",
"Mg"
] |
mp-760657 | mp-760657 | Yb(BO2)3 | # generated using pymatgen
data_Yb(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38008418
_cell_length_b 6.38008418
_cell_length_c 6.29807452
_cell_angle_alpha 62.63537757
_cell_angle_beta 62.63537757
_cell_angle_gamma 79.79958690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78918600
_cell_length_b 8.18497000
_cell_length_c 6.29807452
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.80933659
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5609558381734234,
4.5052228297073516,
2.92537128669056
],
[
4.749705977161985,
1.155600467992434,
7.479493185981494
],
[
1.9948380361717144,
1.2426582694877593,
5.9512902663029825
],
[
4.46574425850758,
4.482692752982507,
6.298662872680014
],
[
... | [
[
5.5933160044323,
0,
2.8949194693522515
],
[
2.7173458109031094,
5.660823297699786,
1.1298608233198015
],
[
0,
0,
6.380084180000001
]
] | [
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70,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.874652 | 0 | 0.06247 | 15 | 15 | [
"B",
"O",
"Yb"
] |
mp-1215401 | mp-1215401 | ZnCu2 | # generated using pymatgen
data_ZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.63753584
_cell_length_b 2.63753584
_cell_length_c 6.26046800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999610
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.63753584
_cell_length_b 2.63753584
_cell_length_c 6.26046800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.3187679977393625,
0.7613909986496946,
2.1095147763440005
],
[
-4.3067534706948417e-16,
1.5227819972993895,
4.150953223656002
]
] | [
[
2.6375359954787254,
0,
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],
[
-1.3187679977393638,
2.284172995949084,
1.6150249120462128e-16
],
[
0,
0,
6.260468
]
] | [
30,
29,
29
] | [
1,
1,
1
] | -0.032888 | 0 | 0.027591 | 164 | 164 | [
"Cu",
"Zn"
] |
mp-23115 | mp-23115 | Sr2CoClO3 | # generated using pymatgen
data_Sr2CoClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87953800
_cell_length_b 3.87953800
_cell_length_c 14.96024900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CoClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87953800
_cell_length_b 3.87953800
_cell_length_c 14.96024900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.187765948467631e-16,
1.939769,
1.378871190081
],
[
1.939769,
0,
13.581377809919001
],
[
-1.187765948467631e-16,
1.939769,
5.060034939767999
],
[
1.939769,
0,
9.900214060232
],
[
1.939769,
0,
3.101992669901
],
[
-1.1877659484676... | [
[
3.879538,
0,
2.375531896935262e-16
],
[
-2.375531896935262e-16,
3.879538,
2.375531896935262e-16
],
[
0,
0,
14.960249
]
] | [
38,
38,
38,
38,
27,
27,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.425646 | 0 | 0.027277 | 129 | 129 | [
"Cl",
"Co",
"O",
"Sr"
] |
mp-23758 | mp-23758 | KNa(BH4)2 | # generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47685892
_cell_length_b 7.47685892
_cell_length_c 7.47685924
_cell_angle_alpha 35.82128693
_cell_angle_beta 35.82128693
_cell_angle_gamma 35.82129135
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59876777
_cell_length_b 4.59876777
_cell_length_c 20.96866221
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1676516639889982,
1.9563501261718221,
5.152704456443256
],
[
0,
0,
0
],
[
4.679584473817603,
2.8901238667941374,
7.951500498943526
],
[
1.6557188541603938,
1.022576385549507,
2.3539084139429827
],
[
4.310008218876678,
2.6618725848734184,
... | [
[
4.375898725900095,
0,
1.4142748364432542
],
[
1.9594046020779012,
3.9127002523436443,
1.4142748364432542
],
[
0,
0,
7.47685924
]
] | [
19,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.473266 | 6.4021 | 0.002219 | 166 | 166 | [
"B",
"H",
"K",
"Na"
] |
mp-1188529 | mp-1188529 | Mn7BiO12 | # generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55757006
_cell_length_b 6.55757006
_cell_length_c 7.62523871
_cell_angle_alpha 54.85423167
_cell_angle_beta 54.85423167
_cell_angle_gamma 69.99874848
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74337600
_cell_length_b 7.52241800
_cell_length_c 7.62523871
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.64757482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.62543192219948,
2.6521045864272876,
0.04560257146129318
],
[
1.5332250444274453,
2.693059678181662,
-2.131628477694123
],
[
0.01310446264198816,
5.347879253039842,
0.08983072204101655
],
[
-1.5862007596205125,
2.748901688748424,
5.485939110732628
],
... | [
[
6.201186646684346,
0,
-2.132371746387614
],
[
-3.1124364948744887,
5.355006767046781,
-2.1536867650763396
],
[
0,
0,
6.601259920712909
]
] | [
25,
25,
25,
25,
25,
25,
25,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.937204 | 0 | 0.038074 | 8 | 8 | [
"Bi",
"Mn",
"O"
] |
mp-753651 | mp-753651 | SrLa2Cl8 | # generated using pymatgen
data_SrLa2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70469548
_cell_length_b 7.70469548
_cell_length_c 5.53791066
_cell_angle_alpha 81.82212130
_cell_angle_beta 81.82212130
_cell_angle_gamma 111.10367578
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLa2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71648200
_cell_length_b 12.70717401
_cell_length_c 5.53791066
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.56453345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.7137395582739836,
4.793579696026357,
0.16398068970070329
],
[
2.2619655025227297,
2.2348512840174783,
3.9788379014564663
],
[
0.8998281430975906,
6.595339063053533,
2.2871409882482094
],
[
1.292141576735839,
4.764299252563494,
... | [
[
5.481596890714104,
0,
-0.7877499640463942
],
[
-1.505891829917391,
7.028430980043835,
-2.7741269247964366
],
[
0,
0,
7.70469548
]
] | [
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.806123 | 3.7397 | 0.068574 | 12 | 12 | [
"Cl",
"La",
"Sr"
] |
mp-1187329 | mp-1187329 | TbDyIr2 | # generated using pymatgen
data_TbDyIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85863817
_cell_length_b 4.85863817
_cell_length_c 4.85863817
_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_TbDyIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87115199
_cell_length_b 6.87115199
_cell_length_c 6.87115199
_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
],
[
2.805136055344491,
1.9835307268849711,
4.858638169999999
],
[
4.207704083016736,
2.9752960903274572,
7.287957254999999
],
[
1.4025680276722452,
0.9917653634424858,
2.4293190849999995
]
] | [
[
4.207704083016735,
0,
2.429319085
],
[
1.4025680276722452,
3.967061453769943,
2.429319085
],
[
0,
0,
4.858638169999999
]
] | [
65,
66,
77,
77
] | [
1,
1,
1
] | -0.816405 | 0 | 0 | 225 | 225 | [
"Dy",
"Ir",
"Tb"
] |
mp-1208557 | mp-1208557 | TaSiNi | # generated using pymatgen
data_TaSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68323500
_cell_length_b 6.21351300
_cell_length_c 7.07974000
_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_TaSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68323500
_cell_length_b 6.21351300
_cell_length_c 7.07974000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9208087499999997,
3.231940146411,
1.2403350493000003
],
[
2.76242625,
2.981572853589,
5.8394049507000005
],
[
2.7624262499999994,
6.088329353589,
4.780205049300001
],
[
0.92080875,
0.12518364641100002,
2.2995349507
],
[
0.9208087499999996,
... | [
[
3.683235,
0,
2.2553309766287505e-16
],
[
-3.804679403455234e-16,
6.213513,
3.804679403455234e-16
],
[
0,
0,
7.07974
]
] | [
73,
73,
73,
73,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.662971 | 0 | 0 | 62 | 62 | [
"Ni",
"Si",
"Ta"
] |
mp-26974 | mp-26974 | CrP2O7 | # generated using pymatgen
data_CrP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80097041
_cell_length_b 6.97272791
_cell_length_c 8.02449804
_cell_angle_alpha 89.99798858
_cell_angle_beta 90.01125546
_cell_angle_gamma 106.27516362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80097041
_cell_length_b 8.02449804
_cell_length_c 6.97272791
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.27516362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.1677340075667395,
4.869489271467526,
3.9696477690788723
],
[
1.58756194317316,
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],
[
2.81920680650683,
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],
[
3.935744248167905,
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],
[
... | [
[
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0,
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],
[
1.9541113752068522,
6.693308836462052,
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],
[
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]
] | [
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15,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.456645 | 0.5233 | 0.025434 | 4 | 4 | [
"Cr",
"O",
"P"
] |
mp-1225769 | mp-1225769 | Cu5Ge2 | # generated using pymatgen
data_Cu5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99973242
_cell_length_b 6.99973242
_cell_length_c 6.99973291
_cell_angle_alpha 34.17618326
_cell_angle_beta 34.17618326
_cell_angle_gamma 34.17618256
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11362611
_cell_length_b 4.11362611
_cell_length_c 19.75349452
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.254326888557618,
2.6111329475797764,
7.160059016884271
],
[
1.4789005931304808,
0.9076890812749712,
2.1889338185645384
],
[
4.998581184345812,
3.06792598770491,
4.739032271336884
],
[
0.7360515099568485,
0.45175850354455926,
4.605389468799087
],
[
... | [
[
3.932026385801572,
0,
1.2087552332204308
],
[
1.7802200148569083,
3.5059446939937082,
1.2087552332204303
],
[
0,
0,
6.99973291
]
] | [
29,
29,
29,
29,
29,
32,
32
] | [
1,
1,
1
] | 0.068436 | 0 | 0.073871 | 160 | 160 | [
"Cu",
"Ge"
] |
mp-1223844 | mp-1223844 | In2SbAs | # generated using pymatgen
data_In2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85173923
_cell_length_b 7.85173923
_cell_length_c 7.85173922
_cell_angle_alpha 33.60656729
_cell_angle_beta 33.60656729
_cell_angle_gamma 33.60656615
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53966608
_cell_length_b 4.53966608
_cell_length_c 22.20411167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.031040470210312247,
0.01901171801774219,
7.748949515731825
],
[
3.129538003796078,
1.9167845606350533,
5.340095291269767
],
[
3.9484223938403926,
2.418336212629075,
2.628381077143077
],
[
0.7917500510883249,
0.48493236764253217,
5.229879658779697
]
] | [
[
4.345835714739915,
0,
1.312356919169745
],
[
1.9747650204081706,
3.871251887139522,
1.312356919169745
],
[
0,
0,
7.85173922
]
] | [
49,
49,
51,
33
] | [
1,
1,
1
] | -0.18496 | 0 | 0.033898 | 160 | 160 | [
"As",
"In",
"Sb"
] |
mp-1519816 | mp-1519816 | BaEuBiSbO6 | # generated using pymatgen
data_BaEuBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05778463
_cell_length_b 6.13508661
_cell_length_c 8.59751031
_cell_angle_alpha 89.77611493
_cell_angle_beta 90.49237909
_cell_angle_gamma 89.98993573
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaEuBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05778463
_cell_length_b 6.13508661
_cell_length_c 8.59751031
_cell_angle_alpha 90.22388507
_cell_angle_beta 90.49237909
_cell_angle_gamma 90.01006427
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.025568259755044,
0.19434468134668184,
2.093497186648275
],
[
0.03327640259848915,
5.940694956692862,
6.475928350180879
],
[
3.1097274589412813,
3.3161115638027376,
2.1115508280678514
],
[
2.9491172034122517,
2.818928074236806,
6.457874708761302
],
... | [
[
6.057560945908274,
0,
-0.05205775706930627
],
[
0.0012837164452588026,
6.135039638039544,
0.023972983898459775
],
[
0,
0,
8.59751031
]
] | [
56,
56,
63,
63,
83,
83,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.43953 | 0 | 0.033545 | 2 | 2 | [
"Ba",
"Bi",
"Eu",
"O",
"Sb"
] |
mp-989589 | mp-989589 | LaMnN3 | # generated using pymatgen
data_LaMnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81590352
_cell_length_b 5.81590352
_cell_length_c 7.09218732
_cell_angle_alpha 62.65002700
_cell_angle_beta 62.65002700
_cell_angle_gamma 40.94088945
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89729000
_cell_length_b 4.06792400
_cell_length_c 7.09218732
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.36630421
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3793569034567166,
1.0483563384605705,
2.3992708264431997
],
[
3.9479096524236628,
4.142811467731906,
7.804340628423526
],
[
2.9749784766866,
3.1380297918365123,
4.10875473600439
],
[
2.3522880791937784,
2.0531380143559614,
6.094856718862335
],
[
... | [
[
3.8816188469130743,
0,
1.216980197170877
],
[
1.4456477089673043,
5.191167806192474,
2.1878330063002513
],
[
0,
0,
6.7987982513955965
]
] | [
57,
57,
25,
25,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.907906 | 0 | 0 | 12 | 12 | [
"La",
"Mn",
"N"
] |
mp-1189131 | mp-1189131 | Ho5Ni2Bi | # generated using pymatgen
data_Ho5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65119250
_cell_length_b 8.65119250
_cell_length_c 8.65119250
_cell_angle_alpha 127.44625893
_cell_angle_beta 127.44625893
_cell_angle_gamma 77.52379975
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65992600
_cell_length_b 7.65992600
_cell_length_c 13.49161199
_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
],
[
2.597048121938349,
3.330597299549123,
5.260072359157779
],
[
-0.21478579938103765,
1.399516985270542,
5.5356443357320835
],
[
4.006704597645757,
3.4634481646335384,
2.144524195005881
],
[
3.5377856647022377,
0.1328508650844147,
... | [
[
6.868389218428721,
0,
-3.39112014053716
],
[
-1.6742929745520225,
6.661194599098247,
-3.3911201411472813
],
[
0,
0,
8.6511925
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
83,
83
] | [
1,
1,
1
] | -0.461026 | 0 | 0.0047 | 140 | 140 | [
"Bi",
"Ho",
"Ni"
] |
mp-10434 | mp-10434 | K2UTe3 | # generated using pymatgen
data_K2UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08409825
_cell_length_b 8.08409825
_cell_length_c 8.67535966
_cell_angle_alpha 80.94061262
_cell_angle_beta 80.94061262
_cell_angle_gamma 120.03446964
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07988600
_cell_length_b 14.00450000
_cell_length_c 8.67535966
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.36566898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.834168402166817,
2.1670843391277117,
5.610586783080057
],
[
7.668336804333634,
4.835165661284946,
6.883493736160116
],
[
0,
0,
4.33767983
],
[
3.8341684021668168,
1.9816618404397917e-16,
9.948266613080058
],
[
3.834168402166818,
4.649718072... | [
[
7.6683368043336335,
0,
2.545813906160116
],
[
3.834168402166818,
7.0022500004126575,
1.2729069530800572
],
[
0,
0,
8.67535966
]
] | [
19,
19,
19,
19,
92,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.148288 | 0 | 0 | 12 | 12 | [
"K",
"Te",
"U"
] |
mp-1209930 | mp-1209930 | Nb5SiB2 | # generated using pymatgen
data_Nb5SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34283157
_cell_length_b 7.34283157
_cell_length_c 7.34283157
_cell_angle_alpha 129.35190113
_cell_angle_beta 129.35190113
_cell_angle_gamma 74.44500516
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb5SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28160600
_cell_length_b 6.28160600
_cell_length_c 11.69408200
_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
],
[
2.203250979560936,
2.766886848269052,
-2.686877235075881
],
[
3.351084358487318,
5.3589009139538035,
-2.7478658227611277
],
[
1.055417600634555,
0.17487278258430045,
4.716942922609365
],
[
2.2691577197609614,
1.6991120108798454,
... | [
[
5.677963076597222,
0,
-2.6868772349407113
],
[
-1.2714611174753487,
5.533773696538104,
-2.686877235211051
],
[
0,
0,
7.34283157
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.642883 | 0 | 0 | 140 | 140 | [
"B",
"Nb",
"Si"
] |
mp-1216915 | mp-1216915 | UGeAu | # generated using pymatgen
data_UGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71118094
_cell_length_b 5.71118094
_cell_length_c 6.82093263
_cell_angle_alpha 54.80325991
_cell_angle_beta 54.80325991
_cell_angle_gamma 46.18127905
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50726600
_cell_length_b 4.47970000
_cell_length_c 6.82093263
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.79856234
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.381303631707082,
1.5171355311519041,
5.955455247830998
],
[
3.4618922621632047,
3.649480726576564,
3.3476609090159037
],
[
2.1407388981158277,
4.494930311142478,
6.536012300437622
],
[
3.7024569957544586,
0.6716859465859899,
2.767103856409281
],
[
... | [
[
4.138475955892609,
0,
1.714855346831349
],
[
1.7047199379776763,
5.1666162577284656,
1.7371223641000602
],
[
0,
0,
5.851138445915494
]
] | [
92,
92,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.206052 | 0 | 0.068644 | 12 | 12 | [
"Au",
"Ge",
"U"
] |
mp-1223253 | mp-1223253 | La2MnNiO6 | # generated using pymatgen
data_La2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49096255
_cell_length_b 5.49097834
_cell_length_c 5.49095744
_cell_angle_alpha 61.07521792
_cell_angle_beta 61.07533210
_cell_angle_gamma 61.07531604
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57996965
_cell_length_b 5.57996965
_cell_length_c 13.33972500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.781131845755504,
3.408733151484371,
8.104558425950717
],
[
1.5915863758446345,
1.13472989614558,
2.697925968462021
],
[
1.566708148257892,
4.543458504166904,
2.6557522142114425
],
[
3.186359110800069,
2.271731523814976,
5.4012421972063684
],
[
... | [
[
4.806008506632531,
0,
2.655772084446425
],
[
1.566709714967607,
4.543463047629952,
2.6557548699663127
],
[
0,
0,
5.49095744
]
] | [
57,
57,
25,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.823589 | 1.6424 | 0.04727 | 148 | 148 | [
"La",
"Mn",
"Ni",
"O"
] |
mp-9639 | mp-9639 | BaCu(SeO3)2 | # generated using pymatgen
data_BaCu(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94140992
_cell_length_b 4.94140992
_cell_length_c 16.01537052
_cell_angle_alpha 88.91828658
_cell_angle_beta 88.91828658
_cell_angle_gamma 64.24919395
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaCu(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36969801
_cell_length_b 5.25531001
_cell_length_c 16.01537052
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.27730167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2457963231176192,
4.290612153681547,
4.097128242669754
],
[
4.84018896581606,
0.1597640555346524,
12.104813502669755
],
[
0,
0,
0
],
[
0,
0,
8.00768526
],
[
2.5794798479046106,
1.6256111698214473,
1.5241001241963832
],
[
2.58448... | [
[
4.94052930281192,
0,
0.09328561266975427
],
[
2.145455986121759,
4.450376209216199,
0.09328561266975427
],
[
0,
0,
16.01537052
]
] | [
56,
56,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.733233 | 0.3664 | 0 | 15 | 15 | [
"Ba",
"Cu",
"O",
"Se"
] |
mp-1183672 | mp-1183672 | CaTmIn2 | # generated using pymatgen
data_CaTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36490824
_cell_length_b 5.36490824
_cell_length_c 5.36490824
_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_CaTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58712599
_cell_length_b 7.58712599
_cell_length_c 7.58712599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0974312165416413,
2.190214617475493,
5.364908239999999
],
[
0,
0,
0
],
[
4.646146824812462,
3.2853219262132387,
8.047362359999997
],
[
1.5487156082708207,
1.0951073087377465,
2.6824541199999996
]
] | [
[
4.646146824812462,
0,
2.682454119999999
],
[
1.5487156082708198,
4.380429234950984,
2.682454119999999
],
[
0,
0,
5.364908239999999
]
] | [
20,
69,
49,
49
] | [
1,
1,
1
] | -0.417627 | 0 | 0.019043 | 225 | 225 | [
"Ca",
"In",
"Tm"
] |
mp-1070151 | mp-1070151 | K(FeS)2 | # generated using pymatgen
data_K(FeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93283730
_cell_length_b 6.93283730
_cell_length_c 6.93283730
_cell_angle_alpha 149.10508403
_cell_angle_beta 149.10508403
_cell_angle_gamma 44.25665074
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K(FeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69318600
_cell_length_b 3.69318600
_cell_length_c 12.84436400
_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
],
[
2.601869527753452,
0.8873440107109991,
2.48272162742014
],
[
0.6860684310397572,
2.6620320321329967,
2.4827216271023764
],
[
2.165551017489765,
2.3377432899785555,
0.9037867130279379
],
[
1.1223869413034435,
1.211632752865441,
... | [
[
3.5597700761102997,
0,
-0.9836970224209777
],
[
-0.2718321173170903,
3.5493760428439955,
-0.9836970230565069
],
[
0,
0,
6.9328373
]
] | [
19,
26,
26,
16,
16
] | [
1,
1,
1
] | -0.87548 | 0 | 0 | 139 | 139 | [
"Fe",
"K",
"S"
] |
mp-1225131 | mp-1225131 | Fe3Cu | # generated using pymatgen
data_Fe3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46551119
_cell_length_b 2.46551119
_cell_length_c 8.19990500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.94128005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86551600
_cell_length_b 4.01295400
_cell_length_c 8.19990500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0.8326044074456154,
1.1660040240507832,
2.07698673707
],
[
0,
0,
4.0999525
],
[
0.8326044074456154,
1.1660040240507832,
6.12291826293
],
[
0,
0,
0
]
] | [
[
2.46551119,
0,
1.509690193547741e-16
],
[
-0.8003023751087692,
2.3320080481015664,
1.509690193547741e-16
],
[
0,
0,
8.199905
]
] | [
26,
26,
26,
29
] | [
1,
1,
1
] | 0.070392 | 0 | 0.070392 | 65 | 65 | [
"Cu",
"Fe"
] |
mp-1001614 | mp-1001614 | LuCoC2 | # generated using pymatgen
data_LuCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71366048
_cell_length_b 3.71366048
_cell_length_c 3.43355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.88337501
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47590800
_cell_length_b 5.92717000
_cell_length_c 3.43355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.433552,
0.003211116299297538,
3.7094081959504144
],
[
1.716776,
1.3705144377922898,
1.898772403592888
],
[
1.7167759999999999,
3.0336583682834113,
0.8410383502558428
],
[
1.7167759999999999,
1.9326955339688627,
0.009645230472989699
]
] | [
[
3.433552,
0,
2.1024442332529966e-16
],
[
-2.187143102127155e-16,
3.5718757500528793,
-1.016355148015699
],
[
0,
0,
3.71366048
]
] | [
71,
27,
6,
6
] | [
1,
1,
1
] | -0.365057 | 0 | 0 | 38 | 38 | [
"C",
"Co",
"Lu"
] |
mp-1226594 | mp-1226594 | CePuFe4 | # generated using pymatgen
data_CePuFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94176989
_cell_length_b 4.94176989
_cell_length_c 4.94176989
_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_CePuFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98871800
_cell_length_b 6.98871800
_cell_length_c 6.98871800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.279698264397029,
3.0262036641874386,
7.412654834999998
],
[
0,
0,
0
],
[
2.85312932313251,
3.541905083008948,
4.941769889999998
],
[
2.134503789066282,
1.5093251299208132,
3.6970739533809733
],
[
2.1345037890662835,
1.5093251299208137,
... | [
[
4.279698264397031,
0,
2.4708849449999994
],
[
1.4265660881323425,
4.034938218916585,
2.470884944999999
],
[
0,
0,
4.941769889999999
]
] | [
58,
94,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.086518 | 0 | 0 | 216 | 216 | [
"Ce",
"Fe",
"Pu"
] |
mp-753467 | mp-753467 | TaCrO4 | # generated using pymatgen
data_TaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62189514
_cell_length_b 5.62191030
_cell_length_c 5.62188136
_cell_angle_alpha 72.80382753
_cell_angle_beta 107.19417824
_cell_angle_gamma 65.87391520
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67265486
_cell_length_b 6.67265486
_cell_length_c 6.11343600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.273743222018098,
1.0821662593992252,
1.1819482286843022
],
[
2.4267367054412605,
4.463162206621648,
2.330653615910441
],
[
-0.8469227169944262,
3.3811401897791895,
1.1486873079084141
],
[
1.2257148772283206,
2.2541054800658573,
3.9596099920158276
],
... | [
[
5.370653589879807,
0,
-1.6619131862877883
],
[
-2.9197495642088147,
4.507579898945861,
-1.6620742769435075
],
[
0,
0,
5.6218871428266395
]
] | [
73,
73,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.947488 | 2.4948 | 0 | 109 | 109 | [
"Cr",
"O",
"Ta"
] |
mp-1226276 | mp-1226276 | CrCuRhSe4 | # generated using pymatgen
data_CrCuRhSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33747477
_cell_length_b 7.33747477
_cell_length_c 7.33747477
_cell_angle_alpha 121.12225673
_cell_angle_beta 118.81040614
_cell_angle_gamma 90.06997353
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CrCuRhSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21266000
_cell_length_b 7.46901000
_cell_length_c 10.37041800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.213386242491889,
3.030359077059019,
3.5405036866503714
],
[
1.0727035433013559,
3.030359077059019,
9.105486357298862
],
[
4.205415553045831,
0.7409046121864677,
7.223364354130277
],
[
4.2213569319379465,
5.31981354193157,
7.1951177892982
],
[
0... | [
[
6.281365398381065,
0,
3.5449841989584874
],
[
2.1454070866027117,
6.060718154118038,
3.536023174342255
],
[
0,
0,
7.337474770127734
]
] | [
24,
24,
29,
29,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.696058 | 0 | 0.005932 | 74 | 74 | [
"Cr",
"Cu",
"Rh",
"Se"
] |
mp-14070 | mp-14070 | RbAlO2 | # generated using pymatgen
data_RbAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73783495
_cell_length_b 5.73783495
_cell_length_c 5.73783495
_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_RbAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11452400
_cell_length_b 8.11452400
_cell_length_c 8.11452400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.969110829422214,
3.513691963951956,
8.606752425
],
[
0,
0,
0
],
[
3.312740552948143,
2.3424613093013047,
5.737834949999999
],
[
1.6563702764740715,
1.1712306546506526,
2.8689174749999995
],
[
3.312740552948143,
4.099307291277283,
5.7378... | [
[
4.969110829422214,
0,
2.8689174750000004
],
[
1.6563702764740713,
4.6849226186026085,
2.868917475
],
[
0,
0,
5.737834949999999
]
] | [
37,
37,
13,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.861166 | 3.3765 | 0 | 227 | 227 | [
"Rb",
"Al",
"O"
] |
mp-1104244 | mp-1104244 | BaCo2(PO4)2 | # generated using pymatgen
data_BaCo2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40443158
_cell_length_b 5.40443941
_cell_length_c 8.15177400
_cell_angle_alpha 89.99997734
_cell_angle_beta 90.00004410
_cell_angle_gamma 120.00029983
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaCo2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40443549
_cell_length_b 5.40443549
_cell_length_c 8.15177400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.702202891221868,
1.5601285007139352,
2.5279690297734616
],
[
-0.000005220024441787871,
3.1202570014278708,
5.623800810488513
],
[
2.702202891221868,
1.5601285007139352,
5.957770877855461
],
[
-0.000005220024441787871,
3.1202570... | [
[
5.404411002468177,
0,
-0.0000020223275900674366
],
[
-2.702213331270752,
4.680385502141806,
-0.0000021374104341681814
],
[
0,
0,
8.151774
]
] | [
56,
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.565599 | 3.1102 | 0.002535 | 147 | 147 | [
"Ba",
"Co",
"O",
"P"
] |
mp-1025521 | mp-1025521 | CeSi2Ru | # generated using pymatgen
data_CeSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08695200
_cell_length_b 4.45205400
_cell_length_c 8.24391145
_cell_angle_alpha 77.26967430
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45205400
_cell_length_b 4.08695200
_cell_length_c 8.24391145
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.73032570
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.065214,
1.784054320572011,
6.198628475056806
],
[
1.0217379999999998,
2.558559494487956,
1.0642171911313654
],
[
3.065214,
0.165675059658353,
0.6915969366281949
],
[
1.0217379999999998,
4.176938755401614,
6.571248729559976
],
[
3.065214,
2.... | [
[
4.086952,
0,
2.502536342534437e-16
],
[
-2.6590840542731324e-16,
4.342613815059967,
-0.9810657838118302
],
[
0,
0,
8.24391145
]
] | [
58,
58,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.78728 | 0 | 0 | 11 | 11 | [
"Ce",
"Ru",
"Si"
] |
mp-1111036 | mp-1111036 | Rb2GaCuF6 | # generated using pymatgen
data_Rb2GaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00725677
_cell_length_b 6.00725677
_cell_length_c 6.00725677
_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_Rb2GaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49554400
_cell_length_b 8.49554400
_cell_length_c 8.49554400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7341456566253506,
1.2262261533649834,
3.003628385
],
[
5.202436969876052,
3.6786784600949516,
9.010885154999999
],
[
0,
0,
0
],
[
3.468291313250701,
2.4524523067299673,
6.007256769999998
],
[
2.5300838301032536,
3.7792780537170145,
4.38... | [
[
5.202436969876053,
0,
3.003628384999999
],
[
1.73414565662535,
4.9049046134599354,
3.003628384999999
],
[
0,
0,
6.00725677
]
] | [
37,
37,
31,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.650275 | 0.3579 | 0.038839 | 225 | 225 | [
"Cu",
"F",
"Ga",
"Rb"
] |
mp-1057 | mp-1057 | Al3Ni2 | # generated using pymatgen
data_Al3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02912113
_cell_length_b 4.02912113
_cell_length_c 4.91327800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998568
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02912113
_cell_length_b 4.02912113
_cell_length_c 4.91327800
_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
],
[
2.0145610010450192,
1.1631070005846398,
1.732834538152001
],
[
1.5532345039004346e-15,
2.3262140011692796,
3.1804434618480006
],
[
2.0145610010450192,
1.1631070005846398,
4.19193509043
],
[
1.5532345039004346e-15,
2.3262140011692... | [
[
4.0291220020900385,
0,
1.1413573713105208e-15
],
[
-2.0145610010450183,
3.4893210017539187,
2.4671251476157336e-16
],
[
0,
0,
4.913278
]
] | [
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.61308 | 0 | 0 | 164 | 164 | [
"Al",
"Ni"
] |
mp-12669 | mp-12669 | Dy2SO2 | # generated using pymatgen
data_Dy2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80967137
_cell_length_b 3.80967137
_cell_length_c 6.61467800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80967137
_cell_length_b 3.80967137
_cell_length_c 6.61467800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6353706535635763e-15,
2.1995146689819496,
1.8680776726920008
],
[
1.9048360019953021,
1.0997573344909743,
4.746600327308001
],
[
0,
0,
0
],
[
1.6353706535635763e-15,
2.1995146689819496,
4.1638207367960005
],
[
1.9048360019953021,
1.09975733... | [
[
3.809672003990602,
0,
1.0791922462944642e-15
],
[
-1.9048360019952997,
3.299272003472924,
2.332750924536906e-16
],
[
0,
0,
6.614678
]
] | [
66,
66,
16,
8,
8
] | [
1,
1,
1
] | -3.589189 | 3.1151 | 0 | 164 | 164 | [
"Dy",
"S",
"O"
] |
mp-1186374 | mp-1186374 | Os3W | # generated using pymatgen
data_Os3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56702605
_cell_length_b 5.56702605
_cell_length_c 4.40716500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000062
_symmetry_Int_Tables_number 1
_chemical_formula_structural O... | # generated using pymatgen
data_Os3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56702605
_cell_length_b 5.56702605
_cell_length_c 4.40716500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O... | [
[
3.3053737500000016,
4.018154756868123,
-1.3926221415701563
],
[
3.3053737500000007,
1.6060623916822152,
1.7379267112246036e-8
],
[
3.3053737500000016,
4.018154756868124,
1.3926222285313932
],
[
1.1017912500000002,
0.8030311958411076,
4.176135218740408
... | [
[
4.407165,
0,
2.6986102552821226e-16
],
[
1.8458241630248865e-15,
4.8211859527092304,
-2.783512972829748
],
[
0,
0,
5.56702605
]
] | [
76,
76,
76,
76,
76,
76,
74,
74
] | [
1,
1,
1
] | -0.058466 | 0 | 0 | 194 | 194 | [
"Os",
"W"
] |
mp-9929 | mp-9929 | ZrCuSiAs | # generated using pymatgen
data_ZrCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67959000
_cell_length_b 3.67959000
_cell_length_c 9.67023200
_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_ZrCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67959000
_cell_length_b 3.67959000
_cell_length_c 9.67023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1265495289186524e-16,
1.839795,
7.522173695608001
],
[
1.839795,
0,
2.1480583043920003
],
[
0,
0,
4.835116
],
[
1.8397949999999998,
1.839795,
4.835116
],
[
1.8397949999999998,
1.839795,
2.2530990578373047e-16
],
[
0,
0,
... | [
[
3.67959,
0,
2.2530990578373047e-16
],
[
-2.2530990578373047e-16,
3.67959,
2.2530990578373047e-16
],
[
0,
0,
9.670232
]
] | [
40,
40,
29,
29,
14,
14,
33,
33
] | [
1,
1,
1
] | -0.591858 | 0 | 0 | 129 | 129 | [
"Zr",
"Cu",
"Si",
"As"
] |
mp-757112 | mp-757112 | Li5Co3(SnO5)2 | # generated using pymatgen
data_Li5Co3(SnO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26638706
_cell_length_b 5.27315092
_cell_length_c 8.01865507
_cell_angle_alpha 107.78390066
_cell_angle_beta 101.87734068
_cell_angle_gamma 100.79038663
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Li5Co3(SnO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26638706
_cell_length_b 5.27315092
_cell_length_c 8.13814491
_cell_angle_alpha 103.05341919
_cell_angle_beta 108.84570198
_cell_angle_gamma 100.79038663
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
-0.0899376482489743,
4.426985100049957,
1.5020707739719996
],
[
1.7561689348433693,
1.4152785582063452,
5.46788362780876
],
[
1.903041231743536,
2.418485827226526,
2.6620877151144327
],
[
2.0499135286437022,
3.421693096246707,
-0.14370819757989486
],
... | [
[
5.153636125871522,
0,
-1.0839129798315963
],
[
-1.3475536623844502,
4.836971654453052,
-1.6105666599395376
],
[
0,
0,
8.01865507
]
] | [
3,
3,
3,
3,
3,
27,
27,
27,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.876796 | 0.3423 | 0.065277 | 2 | 2 | [
"Co",
"Li",
"O",
"Sn"
] |
mp-1227871 | mp-1227871 | Ca3(CdGa2)2 | # generated using pymatgen
data_Ca3(CdGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98700734
_cell_length_b 5.98700734
_cell_length_c 16.78966979
_cell_angle_alpha 76.39922223
_cell_angle_beta 76.39922223
_cell_angle_gamma 46.24442554
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca3(CdGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01213399
_cell_length_b 4.70212000
_cell_length_c 16.78966979
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.81480065
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.756120054037035,
1.1569570999772965,
4.287793266287672
],
[
3.314597880193078,
1.1453221889865877,
9.943898286314568
],
[
4.873560408475722,
1.150609786572268,
15.596647628640397
],
[
2.05410507173225,
4.344401089654673,
2.224790807136738
],
[
... | [
[
4.653822847167171,
0,
0.6722093215702022
],
[
2.2682499892730488,
5.490755540682911,
0.7422280430141373
],
[
0,
0,
16.445719923352772
]
] | [
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20,
20,
20,
20,
20,
48,
48,
48,
48,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.436794 | 0 | 0.018753 | 8 | 8 | [
"Ca",
"Cd",
"Ga"
] |
mp-6318 | mp-6318 | KLiSO4 | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22727584
_cell_length_b 5.22727584
_cell_length_c 8.80271399
_cell_angle_alpha 89.83648213
_cell_angle_beta 89.83648213
_cell_angle_gamma 120.36435106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19846200
_cell_length_b 9.07048200
_cell_length_c 8.80271399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.32884978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.603579350388966,
4.5224198727937575,
4.391592238917779
],
[
5.004391162927712,
0.012821126304450665,
8.778030999831214
],
[
2.416977297955657,
1.53957372672287,
2.725610084739823
],
[
5.016165485416911,
2.995667272375339,
7.141885313826388
],
[
... | [
[
5.198376374922508,
0,
0.029836468173127087
],
[
2.599188187461253,
4.5352409990982085,
0.014918234086564204
],
[
0,
0,
8.80271399
]
] | [
19,
19,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.377601 | 5.3246 | 0.000076 | 9 | 9 | [
"K",
"Li",
"O",
"S"
] |
mp-755583 | mp-755583 | LuVO3 | # generated using pymatgen
data_LuVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24197900
_cell_length_b 5.65867200
_cell_length_c 7.59342200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24197900
_cell_length_b 5.65867200
_cell_length_c 7.59342200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.12010422284799967,
5.255163417024,
5.6950665
],
[
2.500885277152,
2.425827417024,
5.6950665
],
[
2.741093722848,
3.2328445829760004,
1.8983555000000005
],
[
5.121874777152,
0.403508582976,
1.8983555000000005
],
[
-1.732468638056188e-16,
2.8... | [
[
5.241979,
0,
3.2097864017738217e-16
],
[
-3.464937276112376e-16,
5.658672,
3.464937276112376e-16
],
[
0,
0,
7.593422
]
] | [
71,
71,
71,
71,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.323539 | 1.5773 | 0.005774 | 62 | 62 | [
"Lu",
"O",
"V"
] |
mp-568993 | mp-568993 | Pr(NiAs)2 | # generated using pymatgen
data_Pr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83010003
_cell_length_b 5.83010003
_cell_length_c 5.83010003
_cell_angle_alpha 138.65913549
_cell_angle_beta 138.65913549
_cell_angle_gamma 59.89498689
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11595800
_cell_length_b 4.11595800
_cell_length_c 10.10336800
_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
],
[
0.5516381499258614,
2.85884057940504,
1.4621495357289098
],
[
2.7512118039029088,
0.9529468598016801,
1.4621495359470973
],
[
1.2121624473049282,
1.3989450491260629,
3.212908242310603
],
[
2.0906875065238424,
2.4128423900806584,
... | [
[
3.850998630891433,
0,
-1.452900478943809
],
[
-0.5481486770626623,
3.8117874392067206,
-1.4529004793801839
],
[
0,
0,
5.83010003
]
] | [
59,
28,
28,
33,
33
] | [
1,
1,
1
] | -0.798143 | 0 | 0.027225 | 139 | 139 | [
"As",
"Ni",
"Pr"
] |
mp-1211250 | mp-1211250 | Mg(MnGe)6 | # generated using pymatgen
data_Mg(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16338202
_cell_length_b 5.16338202
_cell_length_c 8.04827900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000021
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16338202
_cell_length_b 5.16338202
_cell_length_c 8.04827900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2908455009026631,
2.2358100017475047,
6.043597570122001
],
[
1.2908455009026631,
2.2358100017475047,
2.0046814298780014
],
[
-1.2908455009026636,
2.2358100017475038,
6.043597570122
],
[
-1.2908455009026636,
2.2358100017475038,
... | [
[
5.163382003610656,
0,
1.4626670792435866e-15
],
[
-2.5816910018053276,
4.4716200034950075,
3.1616596317839977e-16
],
[
0,
0,
8.048279
]
] | [
12,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.168067 | 0 | 0 | 191 | 191 | [
"Ge",
"Mg",
"Mn"
] |
mp-863666 | mp-863666 | Er2RuRh | # generated using pymatgen
data_Er2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78571708
_cell_length_b 4.78571708
_cell_length_c 4.78571708
_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_Er2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76802600
_cell_length_b 6.76802600
_cell_length_c 6.76802600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1445525666050855,
2.930641224830565,
7.17857562
],
[
1.3815175222016933,
0.9768804082768554,
2.3928585399999993
],
[
0,
0,
0
],
[
2.76303504440339,
1.95376081655371,
4.7857170799999995
]
] | [
[
4.1445525666050855,
0,
2.3928585399999998
],
[
1.3815175222016947,
3.90752163310742,
2.39285854
],
[
0,
0,
4.78571708
]
] | [
68,
68,
44,
45
] | [
1,
1,
1
] | -0.68989 | 0 | 0 | 225 | 225 | [
"Er",
"Rh",
"Ru"
] |
mp-1212404 | mp-1212404 | HfCdO3 | # generated using pymatgen
data_HfCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55713300
_cell_length_b 5.71663400
_cell_length_c 8.04588400
_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_HfCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55713300
_cell_length_b 5.71663400
_cell_length_c 8.04588400
_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
],
[
2.7785665,
2.858317,
3.451595667720765e-16
],
[
0,
0,
4.022942
],
[
2.7785665,
2.858317,
4.022942
],
[
0.06041714997599984,
2.59983939369,
2.011471
],
[
5.4967158500240005,
3.11679460631,
6.034413
],
[
... | [
[
5.557133,
0,
3.4027625704430642e-16
],
[
-3.5004287649984654e-16,
5.716634,
3.5004287649984654e-16
],
[
0,
0,
8.045884
]
] | [
72,
72,
72,
72,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.943142 | 0 | 0.01463 | 62 | 62 | [
"Cd",
"Hf",
"O"
] |
mp-1223993 | mp-1223993 | K(VS2)2 | # generated using pymatgen
data_K(VS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41783034
_cell_length_b 7.94773119
_cell_length_c 5.86758666
_cell_angle_alpha 77.89073490
_cell_angle_beta 90.00000544
_cell_angle_gamma 90.00000565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K(VS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86758666
_cell_length_b 3.41783034
_cell_length_c 7.94773119
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.10926510
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7089148842626587,
3.762200133214952,
3.2346525830808392
],
[
-1.276106785089009e-8,
0.1680203656764384,
-0.018134678881326364
],
[
1.7089149632665095,
2.7219849994358323,
7.349922720231866
],
[
-1.709195301850449e-7,
2.2504356452374106,
1.0311867013342... | [
[
3.417830339999983,
0,
3.370360193530372e-7
],
[
-4.35724650899379e-7,
5.737028909633566,
-1.2308828143403612
],
[
0,
0,
7.94773119
]
] | [
19,
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.291174 | 0 | 0.030268 | 6 | 6 | [
"K",
"S",
"V"
] |
mp-972569 | mp-972569 | Sm(MnAl2)4 | # generated using pymatgen
data_Sm(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71874099
_cell_length_b 6.71874099
_cell_length_c 6.71874099
_cell_angle_alpha 97.80565839
_cell_angle_beta 97.80565839
_cell_angle_gamma 136.75018388
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83296800
_cell_length_b 8.83296800
_cell_length_c 4.95209800
_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
],
[
5.754439171429461,
3.122925785226627,
8.999978895554383
],
[
3.452663502824337,
3.122925785226627,
1.3687427433194133
],
[
2.3017756686051243,
3.9999820324360664e-16,
4.27186565723497
],
[
2.301775668438425,
6.245851570453254,
... | [
[
4.6035513372102495,
0,
1.8249903244699401
],
[
2.301775668438425,
6.245851570453254,
0.9124951621688865
],
[
0,
0,
6.71874099
]
] | [
62,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.308457 | 0 | 0.021296 | 139 | 139 | [
"Al",
"Mn",
"Sm"
] |
mp-1009077 | mp-1009077 | FeH | # generated using pymatgen
data_FeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.65939042
_cell_length_b 2.65939042
_cell_length_c 2.65939042
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH... | # generated using pymatgen
data_FeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76094600
_cell_length_b 3.76094600
_cell_length_c 3.76094600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH... | [
[
0,
0,
0
],
[
1.5353997748673118,
1.0856915926409745,
2.6593904199999994
]
] | [
[
2.303099662300968,
0,
1.3296952099999997
],
[
0.7676998874336559,
2.171383185281949,
1.32969521
],
[
0,
0,
2.6593904199999994
]
] | [
26,
1
] | [
1,
1,
1
] | -0.068482 | 0 | 0 | 225 | 225 | [
"Fe",
"H"
] |
mp-1078920 | mp-1078920 | LaCu | # generated using pymatgen
data_LaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72939800
_cell_length_b 5.69752300
_cell_length_c 7.43787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72939800
_cell_length_b 5.69752300
_cell_length_c 7.43787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
1.1823494999999997,
2.075732974406,
5.056338404700001
],
[
1.1823495,
0.773028525594,
1.3374034047
],
[
3.5470485,
3.621790025594,
2.3815315953000002
],
[
3.5470484999999994,
4.924494474406001,
6.1004665953
],
[
1.1823494999999997,
5.03924258... | [
[
4.729398,
0,
2.8959210612969467e-16
],
[
-3.4887266525092127e-16,
5.697523,
3.4887266525092127e-16
],
[
0,
0,
7.43787
]
] | [
57,
57,
57,
57,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.16842 | 0 | 0 | 62 | 62 | [
"Cu",
"La"
] |
mp-1210824 | mp-1210824 | MnCu2SiSe4 | # generated using pymatgen
data_MnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56689600
_cell_length_b 6.78326800
_cell_length_c 7.94395000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56689600
_cell_length_b 6.78326800
_cell_length_c 7.94395000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.350666747456,
2.366193809904,
3.500567491371339e-16
],
[
0.06721874745599973,
4.417074190096,
3.9719750000000005
],
[
3.3843877584159996,
5.59019290782,
6.0071196626
],
[
0.10093975841599992,
1.19307509218,
5.9088053374000005
],
[
0.10093975841... | [
[
6.566896,
0,
4.0210640833667785e-16
],
[
-4.153553721979334e-16,
6.783268,
4.153553721979334e-16
],
[
0,
0,
7.94395
]
] | [
25,
25,
29,
29,
29,
29,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.568159 | 0.4551 | 0 | 31 | 31 | [
"Cu",
"Mn",
"Se",
"Si"
] |
mp-35530 | mp-35530 | LiMn4O8 | # generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90739422
_cell_length_b 5.90743594
_cell_length_c 5.90737583
_cell_angle_alpha 60.00688567
_cell_angle_beta 60.00663624
_cell_angle_gamma 60.00695693
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35475902
_cell_length_b 8.35475902
_cell_length_c 8.35475902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.116337705154169,
0.000038590231970633865,
8.860473041551858
],
[
4.25750910481948,
3.01065553737618,
7.373203004322161
],
[
4.257529569390796,
3.010670008713168,
4.4400786610818805
],
[
1.7171485399485389,
3.010674832492165,
5.906951869726184
],
[
... | [
[
5.116344529098346,
0,
2.953103121255522
],
[
1.7051792424276084,
4.823778996257466,
2.953104538777578
],
[
0,
0,
5.90737583
]
] | [
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.908731 | 0 | 0.041732 | 216 | 216 | [
"Li",
"Mn",
"O"
] |
mp-30725 | mp-30725 | YHg2 | # generated using pymatgen
data_YHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96326872
_cell_length_b 4.96326872
_cell_length_c 3.45879700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000954
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96326872
_cell_length_b 4.96326872
_cell_length_c 3.45879700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
1.7293985000000012,
2.865544256083699,
4.771257806980389e-7
],
[
1.7293985000000005,
1.4327721280418497,
2.4816345985628905
]
] | [
[
3.458797,
0,
2.117902337475234e-16
],
[
1.6456399566347942e-15,
4.298316384125549,
-2.4816336443113296
],
[
0,
0,
4.96326872
]
] | [
39,
80,
80
] | [
1,
1,
1
] | -0.39886 | 0 | 0.014786 | 191 | 191 | [
"Y",
"Hg"
] |
mp-21344 | mp-21344 | CuGeO3 | # generated using pymatgen
data_CuGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98099200
_cell_length_b 4.94222200
_cell_length_c 8.74592100
_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_CuGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98099200
_cell_length_b 4.94222200
_cell_length_c 8.74592100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.000488882688,
0,
4.3729605
],
[
2.980503117312,
0,
1.8250318012324243e-16
],
[
1.4904959999999998,
2.019312833648,
6.559440749999999
],
[
1.4904959999999998,
2.9229091663520004,
2.1864802500000002
],
[
1.4909789207039998,
3.921386277012,
... | [
[
2.980992,
0,
1.8253311555419334e-16
],
[
-3.026238176487815e-16,
4.942222,
3.026238176487815e-16
],
[
0,
0,
8.745921
]
] | [
29,
29,
32,
32,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.590967 | 0 | 0.032394 | 51 | 51 | [
"Cu",
"Ge",
"O"
] |
mp-13121 | mp-13121 | CeGe3Rh | # generated using pymatgen
data_CeGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91567464
_cell_length_b 5.91567464
_cell_length_c 5.91567464
_cell_angle_alpha 136.06546263
_cell_angle_beta 136.06546263
_cell_angle_gamma 63.87914520
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42583400
_cell_length_b 4.42583400
_cell_length_c 10.04015999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4582852608378556,
1.7184469458102458,
3.6153276121866464
],
[
0.2075145959731991,
2.6629170539420515,
0.5144626161127523
],
[
2.5936721076862885,
0.638008262125545,
0.5144626164880748
],
[
3.4337253717108975,
4.046310441605587,
2.5970920198507574
],
... | [
[
4.104508289341965,
0,
-1.655602086868613
],
[
-0.667806734084214,
4.049817583633013,
-1.6556020876192579
],
[
0,
0,
5.915674640000001
]
] | [
58,
32,
32,
32,
45
] | [
1,
1,
1
] | -0.688875 | 0 | 0 | 107 | 107 | [
"Ce",
"Ge",
"Rh"
] |
mp-771411 | mp-771411 | Sr3GeO5 | # generated using pymatgen
data_Sr3GeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52182026
_cell_length_b 7.52182026
_cell_length_c 7.52182026
_cell_angle_alpha 124.71549957
_cell_angle_beta 124.71549957
_cell_angle_gamma 82.00979454
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr3GeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97948800
_cell_length_b 6.97948800
_cell_length_c 11.35273600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2674346504263427,
3.0046036293251785,
-3.1923965868119417
],
[
0.023951426894426735,
0.03173831014754047,
0.045732684990002444
],
[
-1.158161535051789,
5.55020279909997,
0.5322135457210524
],
[
3.399797325556317,
0.4086203381209663,
1.7133351957417202
... | [
[
6.182861112963709,
0,
-3.2381292717637646
],
[
-1.6958946658998777,
5.945730638355278,
-3.2381292718401236
],
[
0,
0,
7.52182026
]
] | [
38,
38,
38,
38,
38,
38,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.913115 | 2.5648 | 0.035625 | 108 | 108 | [
"Ge",
"O",
"Sr"
] |
mp-772131 | mp-772131 | Li3Fe3SbO8 | # generated using pymatgen
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10683529
_cell_length_b 6.10683529
_cell_length_c 6.10251553
_cell_angle_alpha 60.19535420
_cell_angle_beta 60.19535420
_cell_angle_gamma 59.76512075
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58984400
_cell_length_b 6.08514200
_cell_length_c 6.10251553
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.97788060
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-2.336310743558481e-17,
6.7024904550469e-17,
3.0534176450000006
],
[
-0.8714754736188729,
2.5001194981628787,
-1.516610346219276
],
[
2.6380564322012656,
6.7024904550469e-17,
1.5375362029295039
],
[
1.7665809585823928,
2.5001194981628787,
0.0209258567102... | [
[
5.276112864402531,
0,
-3.0317628841409934
],
[
-1.7429509472377458,
5.000238996325757,
-3.033220692438552
],
[
0,
0,
6.106835290000001
]
] | [
3,
3,
3,
26,
26,
26,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.905009 | 0.7917 | 0.043172 | 12 | 12 | [
"Fe",
"Li",
"O",
"Sb"
] |
mp-4250 | mp-4250 | Tb(SiPd)2 | # generated using pymatgen
data_Tb(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79492492
_cell_length_b 5.79492492
_cell_length_c 5.79492492
_cell_angle_alpha 137.88713222
_cell_angle_beta 137.88713222
_cell_angle_gamma 61.07590481
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16408600
_cell_length_b 4.16408600
_cell_length_c 9.98225400
_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
],
[
1.2690285519647808,
1.473399731165779,
3.2962246739651357
],
[
2.041017307609959,
2.3697137055594593,
-0.4935062884666828
],
[
0.5395156594956966,
2.882335077543929,
1.4013591929263682
],
[
2.7705302000790426,
0.9607783591813097,... | [
[
3.886037470370716,
0,
-1.4961032676050574
],
[
-0.5759916107959765,
3.843113436725238,
-1.4961032668964895
],
[
0,
0,
5.79492492
]
] | [
65,
14,
14,
46,
46
] | [
1,
1,
1
] | -0.922793 | 0 | 0 | 139 | 139 | [
"Tb",
"Si",
"Pd"
] |
mp-752619 | mp-752619 | LiVF3 | # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61968400
_cell_length_b 3.26982900
_cell_length_c 6.70365029
_cell_angle_alpha 75.84122078
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26982900
_cell_length_b 5.61968400
_cell_length_c 6.70127712
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.07812339
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9950428124321804,
4.2147630000000005,
5.0945977043685655
],
[
0.17657674737256923,
1.404921,
0.8113109114568587
],
[
2.119016117057629,
4.2147630000000005,
1.7010634455537572
],
[
1.0526034427471203,
1.404921,
4.204845170271668
],
[
2.645552538... | [
[
3.1716195598047503,
0,
-0.7953685039683936
],
[
-3.4410640114097976e-16,
5.619684,
3.4410640114097976e-16
],
[
0,
0,
6.701277119793819
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.987169 | 2.2318 | 0.079181 | 11 | 11 | [
"F",
"Li",
"V"
] |
mp-1207130 | mp-1207130 | Ba2SmUO6 | # generated using pymatgen
data_Ba2SmUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30298863
_cell_length_b 6.30298863
_cell_length_c 6.30298863
_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_Ba2SmUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91377200
_cell_length_b 8.91377200
_cell_length_c 8.91377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.4585482733444755,
3.8597764995159993,
9.454482944999999
],
[
1.8195160911148252,
1.286592166505333,
3.151494315
],
[
3.63903218222965,
2.5731843330106656,
6.30298863
],
[
0,
0,
0
],
[
2.698164050546356,
3.903772805241815,
4.673357222702... | [
[
5.458548273344476,
0,
3.151494314999999
],
[
1.819516091114824,
5.146368666021332,
3.1514943149999985
],
[
0,
0,
6.302988629999999
]
] | [
56,
56,
62,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.595397 | 0.8623 | 0 | 225 | 225 | [
"Ba",
"O",
"Sm",
"U"
] |
mp-23002 | mp-23002 | TiBrO | # generated using pymatgen
data_TiBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38710600
_cell_length_b 4.04789100
_cell_length_c 8.40861300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38710600
_cell_length_b 4.04789100
_cell_length_c 8.40861300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.2393091891118445e-16,
2.0239455,
7.753472735331001
],
[
1.693553,
0,
0.6551402646690001
],
[
1.6935529999999999,
2.0239455,
5.789439362469001
],
[
0,
0,
2.6191736375310004
],
[
0,
0,
7.859194226580001
],
[
1.6935529999999999,
... | [
[
3.387106,
0,
2.0740042606363975e-16
],
[
-2.478618378223689e-16,
4.047891,
2.478618378223689e-16
],
[
0,
0,
8.408613
]
] | [
22,
22,
35,
35,
8,
8
] | [
1,
1,
1
] | -2.53805 | 0 | 0.01934 | 59 | 59 | [
"Ti",
"Br",
"O"
] |
mp-1102645 | mp-1102645 | ZrCrP | # generated using pymatgen
data_ZrCrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66010300
_cell_length_b 6.44133700
_cell_length_c 7.60435300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrCrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66010300
_cell_length_b 6.44133700
_cell_length_c 7.60435300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0.9150257499999997,
3.44663060196,
1.3105646134320001
],
[
2.74507725,
2.99470639804,
6.293788386568
],
[
2.7450772499999996,
6.215374898039999,
5.112741113432
],
[
0.91502575,
0.22596210196,
2.491611886568
],
[
0.9150257499999997,
4.06525016... | [
[
3.660103,
0,
2.2411667117498124e-16
],
[
-3.9441813696397074e-16,
6.441337,
3.9441813696397074e-16
],
[
0,
0,
7.604353
]
] | [
40,
40,
40,
40,
24,
24,
24,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.899301 | 0 | 0.016764 | 62 | 62 | [
"Cr",
"P",
"Zr"
] |
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