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-1207074 | mp-1207074 | Gd3SnC | # generated using pymatgen
data_Gd3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95366100
_cell_length_b 4.95366100
_cell_length_c 4.95366100
_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_Gd3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95366100
_cell_length_b 4.95366100
_cell_length_c 4.95366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4768305,
0,
1.5166212719277693e-16
],
[
-1.5166212719277693e-16,
2.4768305,
1.5166212719277693e-16
],
[
0,
0,
2.4768305
],
[
2.4768305,
2.4768305,
2.4768305000000006
],
[
0,
0,
0
]
] | [
[
4.953661,
0,
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],
[
-3.0332425438555386e-16,
4.953661,
3.0332425438555386e-16
],
[
0,
0,
4.953661
]
] | [
64,
64,
64,
50,
6
] | [
1,
1,
1
] | -0.607872 | 0 | 0 | 221 | 221 | [
"C",
"Gd",
"Sn"
] |
mp-1180807 | mp-1180807 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01160500
_cell_length_b 6.02230300
_cell_length_c 8.49730500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01160500
_cell_length_b 6.02230300
_cell_length_c 8.49730500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
3.04856905797,
3.075933413371,
2.1243262500000006
],
[
5.968838442030001,
0.06478191337099999,
2.1243262500000006
],
[
2.9630359420300003,
2.946369586629,
6.372978750000001
],
[
0.04276655796999963,
5.957521086629,
6.372978750000001
],
[
-1.84379... | [
[
6.011605,
0,
3.681046410494112e-16
],
[
-3.687597046222751e-16,
6.022303,
3.687597046222751e-16
],
[
0,
0,
8.497305
]
] | [
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25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.020517 | 3.3753 | 0.000831 | 62 | 62 | [
"F",
"K",
"Mn"
] |
mp-1287902 | mp-1287902 | LiCo2NiO6 | # generated using pymatgen
data_LiCo2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88362265
_cell_length_b 11.77937037
_cell_length_c 6.49465218
_cell_angle_alpha 105.84434234
_cell_angle_beta 77.76732065
_cell_angle_gamma 92.41400762
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiCo2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88362265
_cell_length_b 6.49465218
_cell_length_c 11.79659616
_cell_angle_alpha 73.86348545
_cell_angle_beta 85.72210476
_cell_angle_gamma 77.76732065
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3783355749095323,
2.028521404723128,
7.51655597255459
],
[
1.416505914188637,
2.0283686394328493,
1.6014622317495053
],
[
2.7431716206823356,
4.115692459690204,
9.154614482332438
],
[
2.8059977621109953,
4.106239343527734,
3.3009998987578255
],
[
... | [
[
2.881063615177806,
0,
0.12145794700888385
],
[
1.3025703261356678,
6.110611611163544,
1.7732014048502367
],
[
0,
0,
11.77937037
]
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27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.236743 | 0.3166 | 0.067053 | 1 | 1 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-22542 | mp-22542 | Tm3PbC | # generated using pymatgen
data_Tm3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83666100
_cell_length_b 4.83666100
_cell_length_c 4.83666100
_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_Tm3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83666100
_cell_length_b 4.83666100
_cell_length_c 4.83666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4183305,
0,
2.4183305
],
[
-1.4808003530527093e-16,
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2.4183305
],
[
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],
[
0,
0,
0
],
[
2.4183305,
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]
] | [
[
4.836661,
0,
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],
[
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],
[
0,
0,
4.836661
]
] | [
69,
69,
69,
82,
6
] | [
1,
1,
1
] | -0.562869 | 0 | 0 | 221 | 221 | [
"C",
"Pb",
"Tm"
] |
mp-1095369 | mp-1095369 | Sr3(GaIr)4 | # generated using pymatgen
data_Sr3(GaIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77613263
_cell_length_b 6.77613263
_cell_length_c 6.77613263
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3(GaIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82440400
_cell_length_b 7.82440400
_cell_length_c 7.82440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.440892098500626e-16,
5.532689124154487,
-4.440892098500626e-16
],
[
1.597149777940617,
2.7663445620772436,
4.5174217530829734
],
[
4.791449333821851,
2.7663445620772436,
-7.51081863370473e-10
],
[
-0.7334814526205614,
5.532689124154486,
3.647391169575... | [
[
6.388599111762469,
0,
-2.2587108776681095
],
[
-3.194299555881235,
5.532689124154487,
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],
[
0,
0,
6.776132630000001
]
] | [
38,
38,
38,
31,
31,
31,
31,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.558517 | 0 | 0 | 217 | 217 | [
"Ga",
"Ir",
"Sr"
] |
mp-1218722 | mp-1218722 | Sr2Pr2CrNiO8 | # generated using pymatgen
data_Sr2Pr2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86815371
_cell_length_b 6.86815371
_cell_length_c 5.46850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.37284614
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2Pr2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43632400
_cell_length_b 12.61477399
_cell_length_c 5.46850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.265205427536601,
2.7342545,
3.029086139138532
],
[
3.2214512790605854,
5.468509,
0.6070960787519643
],
[
1.8040712279334987,
1.214255036219558e-32,
4.1862756556839935
],
[
0.6884955150712319,
2.7342545,
1.5976265067382103
],
[
2.504798275935797... | [
[
4.992462420843258,
0,
-2.1514965928613536
],
[
2.0936562387200314e-15,
5.468509,
3.3484960214792465e-16
],
[
0,
0,
6.86815371
]
] | [
38,
38,
59,
59,
24,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.875342 | 0.9332 | 0.027264 | 38 | 38 | [
"Cr",
"Ni",
"O",
"Pr",
"Sr"
] |
mp-9908 | mp-9908 | Ba2Sb | # generated using pymatgen
data_Ba2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23205133
_cell_length_b 10.23205133
_cell_length_c 10.23205133
_cell_angle_alpha 149.98744029
_cell_angle_beta 149.98744029
_cell_angle_gamma 42.95983944
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29866600
_cell_length_b 5.29866600
_cell_length_c 19.04278800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.519206452662787,
1.6325969082987781,
5.667270971959655
],
[
3.230985694991478,
3.4721398445583858,
1.8208670919483414
],
[
2.558983997221502,
1.764819590482251e-17,
-0.6859783162778152
],
[
-0.18388792339436913,
2.552368376428582,
-0.685978316768186
... | [
[
5.117967994443004,
0,
-1.3719566325556305
],
[
-0.36777584678873826,
5.104736752857164,
-1.371956633536372
],
[
0,
0,
10.23205133
]
] | [
56,
56,
56,
56,
51,
51
] | [
1,
1,
1
] | -0.924352 | 0 | 0.025836 | 139 | 139 | [
"Ba",
"Sb"
] |
mp-1224139 | mp-1224139 | Ho(Fe5Mo)2 | # generated using pymatgen
data_Ho(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72505900
_cell_length_b 6.49634616
_cell_length_c 6.49634616
_cell_angle_alpha 97.27489474
_cell_angle_beta 111.32579102
_cell_angle_gamma 68.67420898
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72505900
_cell_length_b 8.53035999
_cell_length_c 8.58584999
_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
],
[
3.9130040209634247,
4.738850299737595,
2.969687956365517
],
[
2.675011866813108,
1.3125483718721547,
6.140755013727507
],
[
4.885365918801282,
4.6905722411354915,
6.975367278254609
],
[
1.7026499689752508,
1.360826430474257,
... | [
[
4.401523210011932,
0,
1.7183643342455799
],
[
2.1864926777646008,
6.051398671609749,
0.8957328384447485
],
[
0,
0,
6.496345797402694
]
] | [
67,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42
] | [
1,
1,
1
] | -0.011269 | 0 | 0.016306 | 71 | 71 | [
"Fe",
"Ho",
"Mo"
] |
mp-1172905 | mp-1172905 | AgBiS2 | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04844097
_cell_length_b 4.04844097
_cell_length_c 19.11027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001577
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04844097
_cell_length_b 4.04844097
_cell_length_c 19.11027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0242200024997685,
1.168684334771103,
6.331177439269
],
[
8.96320147724062e-19,
2.3373686695422053,
12.779099560731002
],
[
0,
0,
0
],
[
8.96320147724062e-19,
2.3373686695422053,
3.154552534667
],
[
2.0242200024997685,
1.168684334771103,
... | [
[
4.048440004999538,
0,
1.1468297161559532e-15
],
[
-2.0242200024997685,
3.5060530043133085,
2.4789551377237526e-16
],
[
0,
0,
19.110277
]
] | [
47,
47,
47,
83,
83,
83,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.478044 | 0.7025 | 0.015616 | 164 | 164 | [
"Ag",
"Bi",
"S"
] |
mp-1228090 | mp-1228090 | Ba3SrNd2(IrO6)2 | # generated using pymatgen
data_Ba3SrNd2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02487800
_cell_length_b 6.06584109
_cell_length_c 8.56013544
_cell_angle_alpha 90.51217864
_cell_angle_beta 90.10952966
_cell_angle_gamma 90.30168584
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba3SrNd2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02487800
_cell_length_b 6.06584109
_cell_length_c 8.56013544
_cell_angle_alpha 90.51217864
_cell_angle_beta 90.10952966
_cell_angle_gamma 90.30168584
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.534951893826037,
1.535909479470035,
4.253856135639932
],
[
1.5374971641205877,
4.569752254653048,
8.504320409157833
],
[
1.5237705580773169,
4.53174574332551,
4.262676317150697
],
[
4.4858652589965615,
1.481920338498695,
0.04439655466006992
],
[
... | [
[
6.024866991292227,
0,
0.01151747026679595
],
[
0.03204271430258017,
6.065514096319544,
-0.05422306650697945
],
[
0,
0,
8.56013544
]
] | [
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56,
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38,
60,
60,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.683787 | 0 | 0.007765 | 1 | 1 | [
"Ba",
"Ir",
"Nd",
"O",
"Sr"
] |
mp-1228957 | mp-1228957 | CsLa2TaTi2O10 | # generated using pymatgen
data_CsLa2TaTi2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89483470
_cell_length_b 3.89483470
_cell_length_c 15.71052733
_cell_angle_alpha 89.57125297
_cell_angle_beta 90.42874703
_cell_angle_gamma 90.06640539
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CsLa2TaTi2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51131907
_cell_length_b 5.50493519
_cell_length_c 15.71052733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.60599444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.9493081339143061,
1.947159116138081,
7.947297032965095
],
[
1.9783129568322664,
1.97613196264402,
13.256911678092848
],
[
1.9476783428160798,
1.9455311218055789,
1.9806516445459563
],
[
3.897922241954248,
3.8936249715316995,
4.3099129568313765
],
[... | [
[
3.8947256529320478,
0,
-0.02914496040707607
],
[
0.0042961131602382826,
3.8947232834976453,
-0.02914496040707693
],
[
0,
0,
15.71052733
]
] | [
55,
57,
57,
73,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.52505 | 2.3296 | 0.024506 | 8 | 8 | [
"Cs",
"La",
"O",
"Ta",
"Ti"
] |
mp-756528 | mp-756528 | Li4Fe3WO8 | # generated using pymatgen
data_Li4Fe3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06093164
_cell_length_b 6.06093164
_cell_length_c 6.06093188
_cell_angle_alpha 61.33163653
_cell_angle_beta 61.33163653
_cell_angle_gamma 61.33163493
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li4Fe3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18251214
_cell_length_b 6.18251214
_cell_length_c 14.69502192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.5210148445598666,
2.515345362161443,
5.938131816933668
],
[
0,
0,
3.03046594
],
[
0.8620502202714645,
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],
[
4.383065064831331,
5.030690724322886,
4.361498815400502
],
[
3.5210148445598666,
2.5153453621614... | [
[
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0,
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[
1.724100440542929,
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],
[
0,
0,
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]
] | [
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26,
26,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.989276 | 1.0635 | 0.047959 | 166 | 166 | [
"Fe",
"Li",
"O",
"W"
] |
mp-30610 | mp-30610 | Er2Pt | # generated using pymatgen
data_Er2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74469000
_cell_length_b 7.09391200
_cell_length_c 8.71767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74469000
_cell_length_b 7.09391200
_cell_length_c 8.71767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
3.5585175,
4.56879855404,
3.6646826493280007
],
[
1.1861724999999999,
2.52511344596,
5.052989350672
],
[
3.5585175000000002,
1.02184255404,
0.6941533506720003
],
[
1.1861724999999996,
6.07206944596,
8.023518649328
],
[
3.5585175000000002,
3.6... | [
[
4.74469,
0,
2.905284710723228e-16
],
[
-4.3437683121164997e-16,
7.093912,
4.3437683121164997e-16
],
[
0,
0,
8.717672
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.974737 | 0 | 0 | 62 | 62 | [
"Er",
"Pt"
] |
mp-33618 | mp-33618 | AgBiSe2 | # generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24469575
_cell_length_b 7.24469575
_cell_length_c 7.24469575
_cell_angle_alpha 132.26735235
_cell_angle_beta 132.26735235
_cell_angle_gamma 69.80709928
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86246800
_cell_length_b 5.86246800
_cell_length_c 11.88298800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.155865380543555,
2.6287308805463683,
-2.37197891099268
],
[
0.5532082517055348,
3.9430963208195524,
1.250368964102524
],
[
0,
0,
0
],
[
3.7585225093815757,
1.3143654402731844,
1.2503689639121154
],
[
3.2322415360105805,
3.9411983771237984,
... | [
[
5.361179638219595,
0,
-2.3719789111830885
],
[
-1.0494488771324855,
5.2574617610927366,
-2.3719789108022717
],
[
0,
0,
7.24469575
]
] | [
47,
47,
83,
83,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.44872 | 0.1826 | 0.053864 | 141 | 141 | [
"Ag",
"Bi",
"Se"
] |
mp-568796 | mp-568796 | RbYbI3 | # generated using pymatgen
data_RbYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67126900
_cell_length_b 10.63430000
_cell_length_c 17.50834000
_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_RbYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67126900
_cell_length_b 10.63430000
_cell_length_c 17.50834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5034517499999995,
6.095155388,
3.1329423596000003
],
[
1.1678172499999997,
4.539144611999999,
14.375397640400001
],
[
1.1678172499999993,
9.856294612,
11.887112359600001
],
[
3.50345175,
0.778005388,
5.621227640400001
],
[
3.50345175,
3.528... | [
[
4.671269,
0,
2.860327314403129e-16
],
[
-6.511630728086349e-16,
10.6343,
6.511630728086349e-16
],
[
0,
0,
17.50834
]
] | [
37,
37,
37,
37,
70,
70,
70,
70,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.829064 | 3.6062 | 0.000822 | 62 | 62 | [
"I",
"Rb",
"Yb"
] |
mp-973443 | mp-973443 | Hf2ReTc | # generated using pymatgen
data_Hf2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62506242
_cell_length_b 4.62506242
_cell_length_c 4.62506242
_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_Hf2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54082600
_cell_length_b 6.54082600
_cell_length_c 6.54082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.005421549808734,
2.8322607393804855,
6.937593630000001
],
[
1.335140516602911,
0.944086913126829,
2.3125312100000004
],
[
2.670281033205823,
1.8881738262536572,
4.625062420000001
],
[
0,
0,
0
]
] | [
[
4.005421549808733,
0,
2.3125312100000004
],
[
1.335140516602911,
3.7763476525073143,
2.3125312100000004
],
[
0,
0,
4.62506242
]
] | [
72,
72,
75,
43
] | [
1,
1,
1
] | -0.403948 | 0 | 0.027327 | 225 | 225 | [
"Hf",
"Re",
"Tc"
] |
mp-29980 | mp-29980 | Nb4B3C2 | # generated using pymatgen
data_Nb4B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.01891597
_cell_length_b 19.01891597
_cell_length_c 3.15409800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 170.18072903
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb4B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25544800
_cell_length_b 37.89826799
_cell_length_c 3.15409800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3655735000000004,
1.5056635129810445,
17.5281679565023
],
[
0.788524500000001,
1.737839980016818,
1.2121321949048713
],
[
0.7885245000000007,
1.279747007686758,
14.89816303521405
],
[
2.365573500000001,
1.9637564853111051,
3.842137116193123
],
[
... | [
[
3.154098,
0,
1.9313280099485343e-16
],
[
1.2417975948151841e-15,
3.243503492997862,
-0.2786158185928288
],
[
0,
0,
19.018915970000002
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.593571 | 0 | 0.050153 | 63 | 63 | [
"B",
"C",
"Nb"
] |
mp-616196 | mp-616196 | OsC3I2O3 | # generated using pymatgen
data_OsC3I2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82384482
_cell_length_b 6.82384482
_cell_length_c 9.83623365
_cell_angle_alpha 75.91690472
_cell_angle_beta 75.91690472
_cell_angle_gamma 69.75854996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_OsC3I2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19600201
_cell_length_b 7.80442000
_cell_length_c 9.83623365
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.25426824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.728517744966397,
2.721519722133026,
8.536138451093148
],
[
4.907728013290279,
3.582248896915095,
4.620971786160888
],
[
2.6611109944661977,
3.7031803941029136,
9.774521567740242
],
[
6.367408998859307,
4.647699261369371,
5.254595367447491
],
[
... | [
[
6.618746316372748,
0,
1.6604382936270183
],
[
2.0174994418839267,
6.303768619048122,
1.6604382936270183
],
[
0,
0,
9.83623365
]
] | [
76,
76,
6,
6,
6,
6,
6,
6,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.923338 | 1.8225 | 0 | 12 | 12 | [
"C",
"I",
"O",
"Os"
] |
mp-982772 | mp-982772 | Pm2PtAu | # generated using pymatgen
data_Pm2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14602193
_cell_length_b 5.14602193
_cell_length_c 5.14602193
_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_Pm2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27757401
_cell_length_b 7.27757401
_cell_length_c 7.27757401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.456585719811825,
3.151281983418074,
7.719032895
],
[
1.4855285732706083,
1.0504273278060245,
2.5730109650000004
],
[
0,
0,
0
],
[
2.971057146541217,
2.10085465561205,
5.14602193
]
] | [
[
4.456585719811826,
0,
2.5730109650000004
],
[
1.4855285732706078,
4.201709311224098,
2.5730109650000004
],
[
0,
0,
5.146021929999999
]
] | [
61,
61,
78,
79
] | [
1,
1,
1
] | -0.925153 | 0 | 0 | 225 | 225 | [
"Pm",
"Pt",
"Au"
] |
mp-1113728 | mp-1113728 | Rb2AgMoBr6 | # generated using pymatgen
data_Rb2AgMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74718776
_cell_length_b 7.74718776
_cell_length_c 7.74718776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2AgMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95617800
_cell_length_b 10.95617800
_cell_length_c 10.95617800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.236420469349287,
1.581388079461283,
3.8735938799999987
],
[
6.70926140804786,
4.7441642383838465,
11.62078164
],
[
4.472840938698573,
3.1627761589225654,
7.74718776
],
[
0,
0,
0
],
[
3.3078045322366934,
4.8103864455993675,
5.72928551134... | [
[
6.70926140804786,
0,
3.873593880000001
],
[
2.2364204693492855,
6.325552317845129,
3.8735938800000005
],
[
0,
0,
7.747187759999999
]
] | [
37,
37,
47,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.300294 | 0.6979 | 0.06111 | 225 | 225 | [
"Ag",
"Br",
"Mo",
"Rb"
] |
mp-1186 | mp-1186 | ZrS2 | # generated using pymatgen
data_ZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69091958
_cell_length_b 3.69091958
_cell_length_c 6.61113300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69091958
_cell_length_b 3.69091958
_cell_length_c 6.61113300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
9.736315458156188e-16,
2.130953332546883,
1.457040824136
],
[
1.8454599992058591,
1.0654766662734412,
5.154092175864
]
] | [
[
3.6909199984117165,
0,
1.04555254095542e-15
],
[
-1.845459999205857,
3.196429998820324,
2.2600364247786467e-16
],
[
0,
0,
6.611133
]
] | [
40,
16,
16
] | [
1,
1,
1
] | -1.848939 | 1.0418 | 0 | 164 | 164 | [
"Zr",
"S"
] |
mp-567483 | mp-567483 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33139020
_cell_length_b 4.33139020
_cell_length_c 44.48475400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000299
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33139020
_cell_length_b 4.33139020
_cell_length_c 44.48475400
_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,
29.656502666666672
],
[
2.1656950021239343,
1.2503646678039104,
37.070524535574
],
[
4.502211567308395e-16,
2.5007293356078213,
7.414229464426004
],
[
0,
0,
22.242377
],
[
0,
0,
0
],
[
0,
0,
14.828251333333336
],
... | [
[
4.331390004247868,
0,
1.226982927497497e-15
],
[
-2.1656950021239334,
3.7510940034117324,
2.6522115721441074e-16
],
[
0,
0,
44.484754
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.8382 | 2.0518 | 0.000908 | 164 | 164 | [
"Cd",
"I"
] |
mp-20175 | mp-20175 | Sc2InC | # generated using pymatgen
data_Sc2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35253210
_cell_length_b 3.35253210
_cell_length_c 15.39104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000207
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35253210
_cell_length_b 3.35253210
_cell_length_c 15.39104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.676265997552923,
0.9677926652943751,
14.164422125726
],
[
1.676265997552923,
0.9677926652943751,
8.922140874274001
],
[
3.200206027914286e-16,
1.935585330588751,
6.468901125725998
],
[
3.200206027914286e-16,
1.935585330588751,
1.2266198742740009
],
... | [
[
3.3525319951058448,
0,
9.496950211940774e-16
],
[
-1.676265997552922,
2.903377995883126,
2.052833852651877e-16
],
[
0,
0,
15.391042
]
] | [
21,
21,
21,
21,
49,
49,
6,
6
] | [
1,
1,
1
] | -0.545691 | 0 | 0.014181 | 194 | 194 | [
"Sc",
"In",
"C"
] |
mp-980054 | mp-980054 | YbPbAu2 | # generated using pymatgen
data_YbPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06710032
_cell_length_b 5.06710032
_cell_length_c 5.06710032
_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_YbPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16596199
_cell_length_b 7.16596199
_cell_length_c 7.16596199
_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
],
[
2.925491733762838,
2.0686350432488934,
5.067100319999999
],
[
1.462745866881421,
1.0343175216244462,
2.5335501600000008
],
[
4.388237600644257,
3.1029525648733403,
7.600650479999999
]
] | [
[
4.388237600644258,
0,
2.5335501599999994
],
[
1.4627458668814186,
4.137270086497787,
2.533550159999999
],
[
0,
0,
5.06710032
]
] | [
70,
82,
79,
79
] | [
1,
1,
1
] | -0.608761 | 0 | 0 | 225 | 225 | [
"Yb",
"Pb",
"Au"
] |
mp-20819 | mp-20819 | ErGePd2 | # generated using pymatgen
data_ErGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60410000
_cell_length_b 7.15365600
_cell_length_c 7.32839000
_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_ErGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60410000
_cell_length_b 7.15365600
_cell_length_c 7.32839000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6106263603000004,
1.788414,
7.14619889621
],
[
4.7955236397,
1.788414,
3.48200389621
],
[
1.9934736396999997,
5.365242,
0.18219110379000045
],
[
0.8085763602999996,
5.365242,
3.8463861037900005
],
[
2.0111657834,
1.788414,
4.55533455239... | [
[
5.6041,
0,
3.431521563550841e-16
],
[
-4.380350961300629e-16,
7.153656,
4.380350961300629e-16
],
[
0,
0,
7.32839
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.915272 | 0 | 0 | 62 | 62 | [
"Er",
"Ge",
"Pd"
] |
mvc-7040 | mvc-7040 | Re2O7 | # generated using pymatgen
data_Re2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18732559
_cell_length_b 9.18732559
_cell_length_c 6.95144200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.44131557
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Re2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11435600
_cell_length_b 16.94148000
_cell_length_c 6.95144200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.859537296408001,
5.752098667908274,
-0.5812608987566308
],
[
2.3838162964080003,
0.8073575496223188,
7.014027459651572
],
[
2.3838162964080007,
2.1169595429085173,
0.9452688876698971
],
[
5.859537296408001,
4.442496674622073,
5.487497673225043
],
[... | [
[
6.951442,
0,
4.2565305973792376e-16
],
[
1.054841011297318e-15,
6.559456217530591,
-2.7545590291050592
],
[
0,
0,
9.18732559
]
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.987826 | 3.4689 | 0.03884 | 36 | 36 | [
"O",
"Re"
] |
mp-1023503 | mp-1023503 | Mg15Ga | # generated using pymatgen
data_Mg15Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36112042
_cell_length_b 6.36112042
_cell_length_c 10.23279300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000435
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg15Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36112042
_cell_length_b 6.36112042
_cell_length_c 10.23279300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1805600008774437,
1.8362973336629655,
5.1163965000000005
],
[
-1.5842273947570504,
4.587248860331455,
6.258109790192251e-16
],
[
-1.5924873090793288,
4.59201405191231,
5.1163965000000005
],
[
1.3999113239687998e-16,
1.8432862813148871,
4.31799065451820... | [
[
6.361120001754884,
0,
1.801958640127444e-15
],
[
-3.1805600008774406,
5.508892000988898,
3.8950628806719333e-16
],
[
0,
0,
10.232793
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | -0.010407 | 0 | 0.038603 | 187 | 187 | [
"Ga",
"Mg"
] |
mp-768906 | mp-768906 | YBrO | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86833900
_cell_length_b 3.86833900
_cell_length_c 8.79343900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86833900
_cell_length_b 3.86833900
_cell_length_c 8.79343900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... | [
[
-1.1843372435917183e-16,
1.9341695,
1.1382842982330001
],
[
1.9341695,
0,
7.655154701767
],
[
-1.1843372435917183e-16,
1.9341695,
5.97232790002
],
[
1.9341695,
0,
2.82111109998
],
[
0,
0,
0
],
[
1.9341694999999999,
1.9341695,
... | [
[
3.868339,
0,
2.3686744871834366e-16
],
[
-2.3686744871834366e-16,
3.868339,
2.3686744871834366e-16
],
[
0,
0,
8.793439
]
] | [
39,
39,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.314658 | 4.507 | 0.003333 | 129 | 129 | [
"Br",
"O",
"Y"
] |
mp-5106 | mp-5106 | TbCoC2 | # generated using pymatgen
data_TbCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75653011
_cell_length_b 3.75653011
_cell_length_c 3.59979700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.15080899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51357200
_cell_length_b 6.00614200
_cell_length_c 3.59979700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.839923518291352e-19,
0.014436690684115891,
3.7373194240378638
],
[
1.7998984999999998,
2.2392494372092253,
0.7767947488727865
],
[
1.7998985,
0.5678948854538735,
1.8527026246430491
],
[
1.7998985,
1.6707194961291578,
2.6814672931473416
]
] | [
[
3.599797,
0,
2.2042399368151224e-16
],
[
-2.2094285224422566e-16,
3.608270603378128,
-1.0449410127532819
],
[
0,
0,
3.75653011
]
] | [
65,
27,
6,
6
] | [
1,
1,
1
] | -0.339155 | 0 | 0 | 38 | 38 | [
"Tb",
"Co",
"C"
] |
mp-1095493 | mp-1095493 | CdSe2 | # generated using pymatgen
data_CdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74691700
_cell_length_b 6.74691700
_cell_length_c 6.74691700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74691700
_cell_length_b 6.74691700
_cell_length_c 6.74691700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.3734585,
3.3734585,
4.1312951540814313e-16
],
[
3.3734585,
0,
3.3734585
],
[
-2.0656475770407157e-16,
3.3734585,
3.3734585
],
[
0,
0,
0
],
[
0.6917074246739997,
6.055209575326,
2.6817510753260003
],
[
6.055209575326,
2.68175... | [
[
6.746917,
0,
4.1312951540814313e-16
],
[
-4.1312951540814313e-16,
6.746917,
4.1312951540814313e-16
],
[
0,
0,
6.746917
]
] | [
48,
48,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.647659 | 0.9519 | 0 | 205 | 205 | [
"Cd",
"Se"
] |
mp-1184981 | mp-1184981 | Li2NdPb | # generated using pymatgen
data_Li2NdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97021680
_cell_length_b 4.97021680
_cell_length_c 4.97021680
_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_Li2NdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02894801
_cell_length_b 7.02894801
_cell_length_c 7.02894801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3043340111162,
3.043623767752157,
7.4553252
],
[
1.4347780037053997,
1.0145412559173848,
2.4851084000000006
],
[
2.8695560074107997,
2.029082511834771,
4.9702168
],
[
0,
0,
0
]
] | [
[
4.3043340111162,
0,
2.4851084000000006
],
[
1.4347780037053999,
4.058165023669543,
2.4851084
],
[
0,
0,
4.970216799999999
]
] | [
3,
3,
60,
82
] | [
1,
1,
1
] | -0.347296 | 0 | 0.022079 | 225 | 225 | [
"Li",
"Nd",
"Pb"
] |
mp-995147 | mp-995147 | PbBrCl | # generated using pymatgen
data_PbBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70305500
_cell_length_b 4.70305500
_cell_length_c 7.90240700
_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_PbBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70305500
_cell_length_b 4.70305500
_cell_length_c 7.90240700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3515275,
0,
6.060656219766001
],
[
-1.4398953129909888e-16,
2.3515275,
1.841750780234
],
[
-1.4398953129909888e-16,
2.3515275,
5.0194034638180005
],
[
2.3515275,
0,
2.883003536182
],
[
0,
0,
0
],
[
2.3515275,
2.3515275,
... | [
[
4.703055,
0,
2.8797906259819777e-16
],
[
-2.8797906259819777e-16,
4.703055,
2.8797906259819777e-16
],
[
0,
0,
7.902407
]
] | [
82,
82,
35,
35,
17,
17
] | [
1,
1,
1
] | -1.369038 | 3.2852 | 0.05268 | 129 | 129 | [
"Pb",
"Br",
"Cl"
] |
mp-1101870 | mp-1101870 | TiFeP | # generated using pymatgen
data_TiFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61758600
_cell_length_b 6.00228000
_cell_length_c 6.79504600
_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_TiFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61758600
_cell_length_b 6.00228000
_cell_length_c 6.79504600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.9043965,
0.12277063512,
5.553074672304
],
[
0.9043964999999998,
3.1239106351199997,
4.639494327696001
],
[
2.7131895,
5.87950936488,
1.2419713276960005
],
[
2.7131895000000004,
2.8783693648799997,
2.1555516723040005
],
[
0.9043965,
0.894309... | [
[
3.617586,
0,
2.2151325577701385e-16
],
[
-3.6753364947930877e-16,
6.00228,
3.6753364947930877e-16
],
[
0,
0,
6.795046
]
] | [
22,
22,
22,
22,
26,
26,
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.063521 | 0 | 0 | 62 | 62 | [
"Fe",
"P",
"Ti"
] |
mp-867675 | mp-867675 | GaHO2 | # generated using pymatgen
data_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05494000
_cell_length_b 3.82170500
_cell_length_c 13.57149800
_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_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05494000
_cell_length_b 3.82170500
_cell_length_c 13.57149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.291205,
0.9480465376450001,
2.4698904925180005
],
[
0.7637349999999998,
2.858899037645,
4.315858507482
],
[
2.291205,
0.962805962355,
9.255639492518
],
[
0.7637349999999998,
2.8736584623550003,
11.101607507482
],
[
0.7637349999999999,
1.934... | [
[
3.05494,
0,
1.8706112462936077e-16
],
[
-2.3401193977677177e-16,
3.821705,
2.3401193977677177e-16
],
[
0,
0,
13.571498
]
] | [
31,
31,
31,
31,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.834174 | 2.8306 | 0.065027 | 62 | 62 | [
"Ga",
"H",
"O"
] |
mp-1184914 | mp-1184914 | Li2EuIn | # generated using pymatgen
data_Li2EuIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06354216
_cell_length_b 5.06354216
_cell_length_c 5.06354216
_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_Li2EuIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16093000
_cell_length_b 7.16093000
_cell_length_c 7.16093000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3851561436935285,
3.1007736457675446,
7.59531324
],
[
1.4617187145645096,
1.0335912152558482,
2.5317710800000004
],
[
2.9234374291290193,
2.0671824305116964,
5.063542160000001
],
[
0,
0,
0
]
] | [
[
4.3851561436935285,
0,
2.5317710800000004
],
[
1.4617187145645096,
4.134364861023393,
2.5317710800000004
],
[
0,
0,
5.06354216
]
] | [
3,
3,
63,
49
] | [
1,
1,
1
] | -0.234854 | 0 | 0.02177 | 225 | 225 | [
"Eu",
"In",
"Li"
] |
mp-1183472 | mp-1183472 | CaAcGa2 | # generated using pymatgen
data_CaAcGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40638006
_cell_length_b 5.40638006
_cell_length_c 5.40638006
_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_CaAcGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64577600
_cell_length_b 7.64577600
_cell_length_c 7.64577600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.121374982982425,
2.2071454170929172,
5.40638006
],
[
4.682062474473637,
3.310718125639376,
8.109570090000002
],
[
1.5606874914912139,
1.103572708546457,
2.7031900300000005
]
] | [
[
4.682062474473637,
0,
2.7031900300000005
],
[
1.5606874914912126,
4.4142908341858345,
2.7031900300000005
],
[
0,
0,
5.40638006
]
] | [
20,
89,
31,
31
] | [
1,
1,
1
] | -0.450229 | 0 | 0 | 225 | 225 | [
"Ac",
"Ca",
"Ga"
] |
mp-1185183 | mp-1185183 | LaCeHg2 | # generated using pymatgen
data_LaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45631170
_cell_length_b 5.45631170
_cell_length_c 5.45631170
_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_LaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71639001
_cell_length_b 7.71639001
_cell_length_c 7.71639001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1502030287775042,
2.2275299237629747,
5.456311699999999
],
[
4.725304543166256,
3.341294885644462,
8.184467549999999
],
[
1.575101514388752,
1.1137649618814869,
2.7281558499999994
]
] | [
[
4.725304543166257,
0,
2.7281558499999994
],
[
1.5751015143887515,
4.455059847525949,
2.7281558499999994
],
[
0,
0,
5.4563117
]
] | [
57,
58,
80,
80
] | [
1,
1,
1
] | -0.382402 | 0 | 0.010115 | 225 | 225 | [
"Ce",
"Hg",
"La"
] |
mp-1185603 | mp-1185603 | LaSmMg2 | # generated using pymatgen
data_LaSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53028284
_cell_length_b 5.53028284
_cell_length_c 5.53028284
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000846
_cell_angle_gamma 59.99999154
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82100100
_cell_length_b 7.82100100
_cell_length_c 7.82100100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.192910762703061,
2.2577287076797075,
5.530281779240339
],
[
0,
0,
0
],
[
4.789366144054592,
3.3865930615195614,
8.29542266886051
],
[
1.59645538135153,
1.1288643538398526,
2.7651408896201692
]
] | [
[
4.789365633696416,
0,
2.765141066413464
],
[
1.5964558917097054,
4.515457415359415,
2.7651403592402866
],
[
0,
0,
5.530282132826929
]
] | [
57,
62,
12,
12
] | [
1,
1,
1
] | -0.09631 | 0 | 0.008565 | 225 | 225 | [
"La",
"Mg",
"Sm"
] |
mp-989402 | mp-989402 | Sr6In2NF | # generated using pymatgen
data_Sr6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53068439
_cell_length_b 7.53068439
_cell_length_c 7.53068439
_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_Sr6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64999600
_cell_length_b 10.64999600
_cell_length_c 10.64999600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.47626000444647,
1.478565915351656,
9.48516056315865
],
[
3.2194253150507564,
4.670212141129143,
9.48516056315865
],
[
5.47626000444647,
1.4785659153516566,
5.576208216841351
],
[
6.604677349144325,
4.670212141129145,
7.530684390000002
],
[
2.09... | [
[
6.52176398962292,
0,
3.7653421949999992
],
[
2.1739213298743048,
6.148778056480798,
3.7653421950000006
],
[
0,
0,
7.530684389999999
]
] | [
38,
38,
38,
38,
38,
38,
49,
49,
7,
9
] | [
1,
1,
1
] | -0.999599 | 0 | 0.024934 | 225 | 225 | [
"Sr",
"In",
"N",
"F"
] |
mp-30060 | mp-30060 | Sn5(BRh3)2 | # generated using pymatgen
data_Sn5(BRh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67733857
_cell_length_b 6.67733857
_cell_length_c 5.63220400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000568
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sn5(BRh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67733857
_cell_length_b 6.67733857
_cell_length_c 5.63220400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.632204000000001,
3.4459258822467094,
4.687832562017914
],
[
5.632204000000001,
2.3368186180649357,
1.3491631670668929
],
[
5.632204,
2.779879451336559e-16,
3.9790126991858603
],
[
2.8161020000000008,
1.9275815001038814,
3.338669476090222
],
[
2... | [
[
5.632204,
0,
3.4487303003724594e-16
],
[
2.2139634587785127e-15,
5.7827445003116456,
-3.338668711729333
],
[
0,
0,
6.67733857
]
] | [
50,
50,
50,
50,
50,
5,
5,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.451707 | 0 | 0 | 189 | 189 | [
"B",
"Rh",
"Sn"
] |
mp-1208634 | mp-1208634 | SrLiCrF6 | # generated using pymatgen
data_SrLiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28723180
_cell_length_b 5.28723180
_cell_length_c 10.51521700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28723180
_cell_length_b 5.28723180
_cell_length_c 10.51521700
_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,
5.2576085
],
[
0,
0,
0
],
[
2.6436159986968524,
1.526292332504756,
2.628804250000002
],
[
-4.917263632347534e-16,
3.0525846650095123,
7.886412750000001
],
[
-4.917263632347534e-16,
3.0525846650095123,
2.6288042500000017
],
[
... | [
[
5.287231997393706,
0,
1.497750927106153e-15
],
[
-2.6436159986968537,
4.578876997514268,
3.237495750110049e-16
],
[
0,
0,
10.515217
]
] | [
38,
38,
3,
3,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.512541 | 4.3642 | 0 | 163 | 163 | [
"Cr",
"F",
"Li",
"Sr"
] |
mp-1187684 | mp-1187684 | YbEuAg2 | # generated using pymatgen
data_YbEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28218806
_cell_length_b 5.28218806
_cell_length_c 5.28218806
_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_YbEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47014199
_cell_length_b 7.47014199
_cell_length_c 7.47014199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0496726983512277,
2.1564442454036286,
5.282188059999999
],
[
4.574509047526841,
3.2346663681054437,
7.92328209
],
[
1.5248363491756134,
1.0782221227018143,
2.64109403
]
] | [
[
4.574509047526841,
0,
2.6410940299999996
],
[
1.524836349175613,
4.312888490807259,
2.6410940299999996
],
[
0,
0,
5.28218806
]
] | [
70,
63,
47,
47
] | [
1,
1,
1
] | -0.350762 | 0 | 0.009118 | 225 | 225 | [
"Ag",
"Eu",
"Yb"
] |
mp-1189104 | mp-1189104 | Eu3(GaP2)2 | # generated using pymatgen
data_Eu3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21003916
_cell_length_b 8.21003916
_cell_length_c 6.56583128
_cell_angle_alpha 89.41304752
_cell_angle_beta 89.41304752
_cell_angle_gamma 76.05965270
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93393401
_cell_length_b 10.11594401
_cell_length_c 6.56583128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.74516453
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.366952681457416,
4.025539830334054,
3.1260681566737265
],
[
3.561344701940731,
5.966856941390908,
5.579354297481783
],
[
0.26237999129777095,
3.9424338646949018,
7.129125165075988
],
[
3.0679879708144573,
2.001116753638047,
4.675839024267932
],
[
... | [
[
6.565486758329808,
0,
0.0672608624862548
],
[
0.06384591442537883,
7.967973695028955,
1.9778932992634601
],
[
0,
0,
8.21003916
]
] | [
63,
63,
63,
63,
63,
63,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.887009 | 0.0402 | 0 | 15 | 15 | [
"Eu",
"Ga",
"P"
] |
mp-1213092 | mp-1213092 | CuSnPd2 | # generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98070300
_cell_length_b 7.98070300
_cell_length_c 3.97443700
_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_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98070300
_cell_length_b 7.98070300
_cell_length_c 3.97443700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9872184999999996,
7.980703,
1.9516410151350008
],
[
1.9872184999999996,
7.980703,
6.029061984865001
],
[
1.9872184999999998,
1.951641015135,
2.4118558487505867e-16
],
[
1.9872184999999996,
6.029061984865,
4.908556118428657e-16
],
[
-2.443385595... | [
[
3.974437,
0,
2.4336407752314048e-16
],
[
-4.886771191947839e-16,
7.980703,
4.886771191947839e-16
],
[
0,
0,
7.980703
]
] | [
29,
29,
29,
29,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.350154 | 0 | 0.055351 | 123 | 123 | [
"Cu",
"Pd",
"Sn"
] |
mp-1207158 | mp-1207158 | Sm2Ge6Pd | # generated using pymatgen
data_Sm2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10248200
_cell_length_b 4.15566200
_cell_length_c 11.31864556
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.44122087
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10248200
_cell_length_b 22.26244799
_cell_length_c 4.15566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1413372603259977,
2.077831,
5.728062007635424
],
[
0.4695490458384891,
2.077831,
2.548045601095227
],
[
1.9960252280834945,
2.077831,
10.831591177043228
],
[
1.5429048715152904,
2.077831,
8.372697177464213
],
[
4.008059552194615,
0,
10.... | [
[
4.034550410187909,
0,
-0.7434793527574118
],
[
-2.5446090833191445e-16,
4.155662,
2.5446090833191445e-16
],
[
0,
0,
11.31864556
]
] | [
62,
62,
32,
32,
32,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.531029 | 0 | 0.041737 | 38 | 38 | [
"Ge",
"Pd",
"Sm"
] |
mp-984768 | mp-984768 | DyHoIr2 | # generated using pymatgen
data_DyHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84071443
_cell_length_b 4.84071443
_cell_length_c 4.84071443
_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_DyHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84580400
_cell_length_b 6.84580400
_cell_length_c 6.84580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.794787779230606,
1.976213390671254,
4.840714430000001
],
[
0,
0,
0
],
[
4.192181668845909,
2.96432008600688,
7.261071645000001
],
[
1.397393889615303,
0.988106695335627,
2.420357215000001
]
] | [
[
4.192181668845909,
0,
2.4203572150000006
],
[
1.397393889615303,
3.9524267813425062,
2.4203572150000006
],
[
0,
0,
4.84071443
]
] | [
66,
67,
77,
77
] | [
1,
1,
1
] | -0.851514 | 0 | 0.001808 | 225 | 225 | [
"Dy",
"Ho",
"Ir"
] |
mp-555403 | mp-555403 | K3WF6 | # generated using pymatgen
data_K3WF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52965029
_cell_length_b 6.52965029
_cell_length_c 6.52965029
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K3WF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23432000
_cell_length_b 9.23432000
_cell_length_c 9.23432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
1.8849476763228095,
1.3328592841096856,
3.2648251450000023
],
[
5.6548430289684255,
3.9985778523290514,
9.794475434999999
],
[
3.7698953526456176,
2.6657185682193676,
6.52965029
],
[
0,
0,
0
],
[
2.746572338751376,
4.112915853157117,
8.30... | [
[
5.654843028968427,
0,
3.264825144999999
],
[
1.8849476763228077,
5.331437136438735,
3.2648251450000005
],
[
0,
0,
6.529650289999999
]
] | [
19,
19,
19,
74,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.852891 | 2.8554 | 0 | 225 | 225 | [
"K",
"W",
"F"
] |
mp-1113548 | mp-1113548 | Rb2HgBiCl6 | # generated using pymatgen
data_Rb2HgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90753836
_cell_length_b 7.90753836
_cell_length_c 7.90753836
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2HgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18294799
_cell_length_b 11.18294799
_cell_length_c 11.18294799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2827097003866483,
1.614119508623707,
3.9537691800000014
],
[
6.848129101159938,
4.842358525871127,
11.86130754
],
[
4.565419400773292,
3.228239017247417,
7.90753836
],
[
0,
0,
0
],
[
3.393115572462127,
4.886126990466966,
5.8770485674575... | [
[
6.8481291011599374,
0,
3.953769180000001
],
[
2.2827097003866457,
6.456478034494837,
3.9537691800000005
],
[
0,
0,
7.907538359999999
]
] | [
37,
37,
80,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.598493 | 0 | 0.037937 | 225 | 225 | [
"Bi",
"Cl",
"Hg",
"Rb"
] |
mp-1220714 | mp-1220714 | NaLaS2 | # generated using pymatgen
data_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05529419
_cell_length_b 7.05529419
_cell_length_c 7.05529461
_cell_angle_alpha 34.94024751
_cell_angle_beta 34.94024751
_cell_angle_gamma 34.94024823
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23611802
_cell_length_b 4.23611802
_cell_length_c 19.85347614
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.930480220261252,
1.8037569240220104,
4.799366133964264
],
[
0,
0,
0
],
[
1.4952540885465417,
0.9203525404268386,
2.3043175201349544
],
[
4.365706351975963,
2.6871613076171825,
7.294414747793578
]
] | [
[
4.040721135201566,
0,
1.2717188289642654
],
[
1.8202393053209387,
3.6075138480440208,
1.2717188289642654
],
[
0,
0,
7.05529461
]
] | [
11,
57,
16,
16
] | [
1,
1,
1
] | -2.101383 | 2.6422 | 0 | 166 | 166 | [
"La",
"Na",
"S"
] |
mp-541912 | mp-541912 | ZrBrN | # generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41842521
_cell_length_b 10.41842521
_cell_length_c 10.41842540
_cell_angle_alpha 20.39579451
_cell_angle_beta 20.39579451
_cell_angle_gamma 20.39579664
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68913565
_cell_length_b 3.68913565
_cell_length_c 30.59514828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.719091765455127,
2.7833551725933092,
5.022140870790576
],
[
0.6684421020033022,
0.3942520880414794,
6.702597653238083
],
[
3.2739181307126084,
1.9309810905715905,
2.637345122141432
],
[
2.113615736745821,
1.2466261700631973,
9.08739340188723
],
[
... | [
[
3.6308550478130592,
0,
0.6531565620143306
],
[
1.7566788196453702,
3.177607260634788,
0.6531565620143306
],
[
0,
0,
10.4184254
]
] | [
40,
40,
35,
35,
7,
7
] | [
1,
1,
1
] | -1.903116 | 1.7676 | 0 | 166 | 166 | [
"Br",
"N",
"Zr"
] |
mp-1217298 | mp-1217298 | Th5C | # generated using pymatgen
data_Th5C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.15597772
_cell_length_b 15.15597772
_cell_length_c 15.15597789
_cell_angle_alpha 13.59247211
_cell_angle_beta 13.59247211
_cell_angle_gamma 13.59247013
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th5C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58707827
_cell_length_b 3.58707827
_cell_length_c 45.04144278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2003149011780265,
1.8651979237620895,
3.4583068430569988
],
[
0,
0,
0
],
[
2.1172007692914416,
1.2339405967882346,
12.546652069840098
],
[
1.0649920384816252,
0.6206954628958188,
6.219694053838231
],
[
4.252523631987843,
2.478443057654505,
... | [
[
3.561873139896439,
0,
0.42449051144855154
],
[
1.7556425305730285,
3.0991385205503237,
0.4244905114485515
],
[
0,
0,
15.15597789
]
] | [
90,
90,
90,
90,
90,
6
] | [
1,
1,
1
] | -0.112378 | 0 | 0 | 166 | 166 | [
"C",
"Th"
] |
mp-1001019 | mp-1001019 | Mg(ScSe2)2 | # generated using pymatgen
data_Mg(ScSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93751969
_cell_length_b 7.93751969
_cell_length_c 7.93751969
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(ScSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22534800
_cell_length_b 11.22534800
_cell_length_c 11.22534800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.874093694579183,
4.860718265948628,
11.906279535
],
[
0,
0,
0
],
[
3.4370468472895914,
2.4303591329743144,
9.9218996125
],
[
3.4370468472895896,
2.4303591329743144,
5.953139767499999
],
[
4.582729129719455,
5.670837976940065,
7.93751969... | [
[
6.874093694579182,
0,
3.968759845000001
],
[
2.291364564859727,
6.480957687931503,
3.9687598450000006
],
[
0,
0,
7.937519689999999
]
] | [
12,
12,
21,
21,
21,
21,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.843294 | 1.2404 | 0.003289 | 227 | 227 | [
"Mg",
"Sc",
"Se"
] |
mp-756027 | mp-756027 | Li4Cr(WO4)3 | # generated using pymatgen
data_Li4Cr(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63672100
_cell_length_b 5.02265400
_cell_length_c 5.14736494
_cell_angle_alpha 89.62382213
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4Cr(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02265400
_cell_length_b 8.63672100
_cell_length_c 5.14736494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37617787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
8.037605448073676e-35,
1.2241928330946496e-32,
2.585454251676
],
[
2.545121999988003,
5.147253998348733,
1.3926194409240007
],
[
0.016897499994001395,
2.5736269991743663,
5.979953343027001
],
[
2.5282244999940016,
2.5736269991743668,
7.048255273680001
... | [
[
5.022654,
0,
3.0754885721623253e-16
],
[
0.03379499998800279,
5.147253998348733,
3.151851998907154e-16
],
[
0,
0,
8.636721
]
] | [
3,
3,
3,
3,
24,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.295316 | 2.2291 | 0.035644 | 3 | 3 | [
"Cr",
"Li",
"O",
"W"
] |
mp-1112681 | mp-1112681 | Cs2LiLaCl6 | # generated using pymatgen
data_Cs2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67547016
_cell_length_b 7.67547016
_cell_length_c 7.67547016
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85475400
_cell_length_b 10.85475400
_cell_length_c 10.85475400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.215717381516467,
1.5667487856631972,
3.837735079999998
],
[
6.647152144549408,
4.700246356989591,
11.513205239999998
],
[
4.4314347630329385,
3.1334975713263944,
7.675470159999998
],
[
0,
0,
0
],
[
3.3508648475454583,
4.6616542009011335,
... | [
[
6.64715214454941,
0,
3.837735079999999
],
[
2.2157173815164684,
6.266995142652786,
3.8377350799999985
],
[
0,
0,
7.675470159999999
]
] | [
55,
55,
3,
57,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.506603 | 4.4672 | 0.016953 | 225 | 225 | [
"Cl",
"Cs",
"La",
"Li"
] |
mp-1220341 | mp-1220341 | Nd2Ge3Ir | # generated using pymatgen
data_Nd2Ge3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17703200
_cell_length_b 4.35795235
_cell_length_c 7.36067343
_cell_angle_alpha 89.98976423
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Ge3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17703200
_cell_length_b 4.35795235
_cell_length_c 7.36067343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.6684761555497936e-21,
0.00004357952280457828,
0.08595059142749979
],
[
-1.3347157350067402e-16,
2.179756213687116,
3.644496889225563
],
[
2.088516,
2.178549060905429,
6.142260234633036
],
[
2.088516,
2.1785403450008682,
1.294174760426748
],
[
... | [
[
4.177032,
0,
2.5576944343680335e-16
],
[
-2.6684761555497935e-16,
4.357952280457828,
0.0007785389790912317
],
[
0,
0,
7.36067343
]
] | [
60,
60,
32,
32,
32,
77
] | [
1,
1,
1
] | -0.752357 | 0 | 0.063679 | 25 | 25 | [
"Ge",
"Ir",
"Nd"
] |
mp-20878 | mp-20878 | PbO | # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81682100
_cell_length_b 5.72836000
_cell_length_c 6.14762200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO... | # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81682100
_cell_length_b 5.72836000
_cell_length_c 6.14762200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO... | [
[
3.61261575,
0.10295008592,
1.3598232482900003
],
[
1.2042052499999996,
5.6254099140800005,
4.7877987517100005
],
[
3.61261575,
2.96713008592,
4.7877987517100005
],
[
1.2042052499999998,
2.7612299140800003,
1.3598232482900003
],
[
3.61261574999999... | [
[
4.816821,
0,
2.9494522098578767e-16
],
[
-3.5076088691818663e-16,
5.72836,
3.5076088691818663e-16
],
[
0,
0,
6.147622
]
] | [
82,
82,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.450114 | 2.2292 | 0.018963 | 57 | 57 | [
"O",
"Pb"
] |
mp-1205685 | mp-1205685 | Ba2YZrO6 | # generated using pymatgen
data_Ba2YZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16556950
_cell_length_b 6.16556950
_cell_length_c 6.16556950
_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_Ba2YZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71943201
_cell_length_b 8.71943201
_cell_length_c 8.71943201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.339539815798519,
3.7756248121667024,
9.248354249999998
],
[
1.7798466052661732,
1.2585416040555681,
3.08278475
],
[
3.559693210532346,
2.5170832081111354,
6.1655695
],
[
0,
0,
0
],
[
2.642776754283792,
3.8137988961009164,
4.577423611481... | [
[
5.33953981579852,
0,
3.082784749999999
],
[
1.7798466052661723,
5.03416641622227,
3.082784749999999
],
[
0,
0,
6.1655695
]
] | [
56,
56,
39,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.381092 | 0 | 0.048876 | 225 | 225 | [
"Ba",
"O",
"Y",
"Zr"
] |
mp-1209700 | mp-1209700 | Pu4Bi3 | # generated using pymatgen
data_Pu4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26526678
_cell_length_b 8.26526678
_cell_length_c 8.26526678
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pu4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54390800
_cell_length_b 9.54390800
_cell_length_c 9.54390800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.138871474844049,
9.618807238640139e-17,
-1.8168654342072885
],
[
-1.9481420631958555,
3.374281033069254,
-0.05958155282271318
],
[
1.3268483889696852,
4.450393243011568,
0.9382234930569302
],
[
1.2425873484523382,
2.0737793724706882e-16,
-0.43932097026... | [
[
7.79256825278342,
0,
-2.7550889278881874
],
[
-3.896284126391711,
6.748562066138508,
-2.7550889260559064
],
[
0,
0,
8.26526678
]
] | [
94,
94,
94,
94,
94,
94,
94,
94,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.433045 | 0 | 0 | 220 | 220 | [
"Bi",
"Pu"
] |
mp-1222668 | mp-1222668 | Li2AlGa | # generated using pymatgen
data_Li2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42689009
_cell_length_b 4.42689009
_cell_length_c 4.42689009
_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_Li2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26056800
_cell_length_b 6.26056800
_cell_length_c 6.26056800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.833799277701579,
2.7109054669708743,
6.640335134999999
],
[
0,
0,
0
],
[
1.2779330925671928,
0.9036351556569576,
2.2134450449999985
],
[
2.5558661851343865,
1.8072703113139157,
4.426890089999999
]
] | [
[
3.8337992777015795,
0,
2.2134450450000003
],
[
1.2779330925671921,
3.6145406226278323,
2.213445045
],
[
0,
0,
4.426890089999999
]
] | [
3,
3,
13,
31
] | [
1,
1,
1
] | -0.260244 | 0 | 0 | 216 | 216 | [
"Al",
"Ga",
"Li"
] |
mp-861933 | mp-861933 | LiTmHg2 | # generated using pymatgen
data_LiTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98245399
_cell_length_b 4.98245399
_cell_length_c 4.98245399
_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_LiTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04625401
_cell_length_b 7.04625401
_cell_length_c 7.04625401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.876621152351425,
2.034078323732354,
4.98245399
],
[
0,
0,
0
],
[
4.314931728527137,
3.05111748559853,
7.473680985
],
[
1.4383105761757125,
1.0170391618661765,
2.491226995
]
] | [
[
4.314931728527137,
0,
2.4912269950000003
],
[
1.4383105761757125,
4.068156647464706,
2.4912269950000003
],
[
0,
0,
4.982453989999999
]
] | [
3,
69,
80,
80
] | [
1,
1,
1
] | -0.425049 | 0 | 0.002819 | 225 | 225 | [
"Li",
"Tm",
"Hg"
] |
mp-1215471 | mp-1215471 | Zr2HC | # generated using pymatgen
data_Zr2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35903643
_cell_length_b 3.35903643
_cell_length_c 5.48015300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35903643
_cell_length_b 3.35903643
_cell_length_c 5.48015300
_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,
1.278985507904999
],
[
1.6795180020122193,
0.9696703345286442,
4.193572000037
],
[
0,
0,
3.360988795206
],
[
-5.029443543208329e-17,
1.9393406690572879,
0.02238642500500048
]
] | [
[
3.3590360040244387,
0,
9.515374569700246e-16
],
[
-1.6795180020122193,
2.9090110035859316,
2.0568166061094264e-16
],
[
0,
0,
5.480153
]
] | [
40,
40,
1,
6
] | [
1,
1,
1
] | -0.733246 | 0 | 0 | 156 | 156 | [
"C",
"H",
"Zr"
] |
mp-23697 | mp-23697 | K3AlH6 | # generated using pymatgen
data_K3AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20344564
_cell_length_b 6.20344564
_cell_length_c 6.20344564
_cell_angle_alpha 123.70785427
_cell_angle_beta 123.70785427
_cell_angle_gamma 83.68947257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85259200
_cell_length_b 5.85259200
_cell_length_c 9.24258000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.18239313113511268,
3.7084749955819953,
0.34093187449361695
],
[
3.501137904803073,
1.2361583318606653,
0.34093187498898825
],
[
1.8417655179690924,
2.47231666372133,
-2.7607909452586976
],
[
0,
0,
0
],
[
4.723572564465145,
1.462780766524016... | [
[
5.160510291637052,
0,
-2.760790944763326
],
[
-1.4769792556988672,
4.944633327442661,
-2.7607909457540694
],
[
0,
0,
6.20344564
]
] | [
19,
19,
19,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.259849 | 1.9303 | 0.049822 | 139 | 139 | [
"K",
"Al",
"H"
] |
mp-1217365 | mp-1217365 | ThZr2U2O10 | # generated using pymatgen
data_ThZr2U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.50643753
_cell_length_b 15.50643753
_cell_length_c 15.50643720
_cell_angle_alpha 14.07848214
_cell_angle_beta 14.07848214
_cell_angle_gamma 14.07848292
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_ThZr2U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80059988
_cell_length_b 3.80059988
_cell_length_c 46.05119690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.611012973397646,
3.2724501582303223,
1.0785856916530547
],
[
3.35473360717795,
1.9565448477269194,
3.8446017437018773
],
[
1.137779641332016,
0.6635748633911293,
6.292141479960251
],
[
4.521357129345231,
2.6369420144794646,
9.903151376809811
],
[
... | [
[
3.771952588466323,
0,
0.4657597371277007
],
[
1.8572200960114478,
3.2830412493005663,
0.4657597371277007
],
[
0,
0,
15.5064372
]
] | [
90,
40,
40,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.83119 | 0 | 0.067993 | 160 | 160 | [
"O",
"Th",
"U",
"Zr"
] |
mp-1218537 | mp-1218537 | SrAgGe | # generated using pymatgen
data_SrAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06729398
_cell_length_b 6.06729398
_cell_length_c 14.95600351
_cell_angle_alpha 77.47337315
_cell_angle_beta 77.47337315
_cell_angle_gamma 45.89860706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17413799
_cell_length_b 4.73147600
_cell_length_c 14.95600351
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.62321534
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8568217950257004,
1.8822727702259585,
3.3475765595738367
],
[
5.029740259661419,
3.677196719882214,
13.398315232403704
],
[
3.2910326786148123,
1.028543287033832,
9.31775562565209
],
[
3.585456180210334,
4.50010989762226,
7.490647540265885
],
[
... | [
[
4.671216672980273,
0,
0.7527283035801002
],
[
2.2106228441937392,
5.531557252213505,
1.1519883879437331
],
[
0,
0,
14.870481818249603
]
] | [
38,
38,
38,
38,
38,
47,
47,
47,
47,
47,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.412169 | 0 | 0.0176 | 8 | 8 | [
"Ag",
"Ge",
"Sr"
] |
mp-1226120 | mp-1226120 | CoNiSb6 | # generated using pymatgen
data_CoNiSb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92611876
_cell_length_b 7.92611876
_cell_length_c 9.16181319
_cell_angle_alpha 54.84821793
_cell_angle_beta 54.84821793
_cell_angle_gamma 70.61647251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoNiSb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93629000
_cell_length_b 9.16219600
_cell_length_c 9.16181319
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.87173316
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.9731536314782194
],
[
1.8758170157208234,
3.239245999675837,
1.3321207364367762
],
[
3.7372018524302146,
3.5133974873697926e-16,
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],
[
-1.8613848367093906,
3.239245999675836,
6.624047268606451
],
[
1.8943782592722966,
... | [
[
7.474403704860429,
0,
-2.6375458013829096
],
[
-3.7227696734187816,
6.4784919993516725,
-2.644519988699976
],
[
0,
0,
7.946307262956439
]
] | [
27,
27,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.301164 | 0 | 0.007232 | 12 | 12 | [
"Co",
"Ni",
"Sb"
] |
mp-1207863 | mp-1207863 | V(AgO)4 | # generated using pymatgen
data_V(AgO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00026509
_cell_length_b 6.00026509
_cell_length_c 6.00026509
_cell_angle_alpha 98.49003065
_cell_angle_beta 98.49003065
_cell_angle_gamma 134.80736023
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V(AgO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83425400
_cell_length_b 7.83425400
_cell_length_c 4.61103600
_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
],
[
2.5993261060671973,
2.2733466435142886,
5.52200731656342
],
[
3.621031265425622,
3.2663074879655176,
3.067073889254006
],
[
1.3376563327467466,
1.4402989948764866,
3.019082574414078
],
[
5.213194361074923,
4.09935513660332,
5... | [
[
4.257069355293449,
0,
1.7717261396657213
],
[
2.128534677363795,
5.539654131479806,
0.8858630697151081
],
[
0,
0,
6.000265090000001
]
] | [
23,
47,
47,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.062074 | 0 | 0.045432 | 82 | 82 | [
"Ag",
"O",
"V"
] |
mp-1187299 | mp-1187299 | Tb3In | # generated using pymatgen
data_Tb3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94638399
_cell_length_b 6.94638399
_cell_length_c 5.52701900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999993
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94638399
_cell_length_b 6.94638399
_cell_length_c 5.52701900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3817547500000005,
1.0385281387698235,
1.7987834989016733
],
[
1.3817547500000016,
3.9386827107401627,
3.4731885169959957
],
[
1.3817547500000011,
1.0385281387698235,
5.147593542176733
],
[
4.145264250000002,
4.97721686525499,
1.6744084887487076
],
... | [
[
5.527019,
0,
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],
[
2.3031693023135575e-15,
6.015745004024813,
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],
[
0,
0,
6.94638399
]
] | [
65,
65,
65,
65,
65,
65,
49,
49
] | [
1,
1,
1
] | -0.254338 | 0 | 0.007942 | 194 | 194 | [
"In",
"Tb"
] |
mp-9277 | mp-9277 | Ce2CrN3 | # generated using pymatgen
data_Ce2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79330193
_cell_length_b 6.79330193
_cell_length_c 6.79330193
_cell_angle_alpha 150.47018700
_cell_angle_beta 148.03161657
_cell_angle_gamma 44.07418802
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46259400
_cell_length_b 3.74137200
_cell_length_c 12.59398201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0858928199112818,
1.2657971851252823,
4.120155851640548
],
[
1.9908311936868066,
2.3206604508484077,
0.7604221962608073
],
[
0,
0,
0
],
[
0.5038720149829458,
0.5873505805857754,
1.911819650100929
],
[
2.5728519986151426,
2.9991070553879142,... | [
[
3.348257995308935,
0,
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],
[
-0.27153398171084747,
3.5864576359736895,
-1.030269565511759
],
[
0,
0,
6.79330193
]
] | [
58,
58,
24,
7,
7,
7
] | [
1,
1,
1
] | -1.443232 | 0 | 0 | 71 | 71 | [
"Ce",
"Cr",
"N"
] |
mp-1105852 | mp-1105852 | Sc3As2 | # generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35425400
_cell_length_b 10.35425400
_cell_length_c 3.86413200
_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_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35425400
_cell_length_b 10.35425400
_cell_length_c 3.86413200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.932066,
1.4529917553120002,
8.404123447385999
],
[
1.9320659999999996,
8.901262244687999,
1.9501305526140007
],
[
1.9320659999999998,
1.950130552614,
1.4529917553120002
],
[
1.9320659999999996,
8.404123447385999,
8.901262244688
],
[
-2.51468181... | [
[
3.864132,
0,
2.36609844264143e-16
],
[
-6.340152009329339e-16,
10.354254,
6.340152009329339e-16
],
[
0,
0,
10.354254
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.124721 | 0 | 0.041367 | 83 | 83 | [
"As",
"Sc"
] |
mp-1223140 | mp-1223140 | LaCe(CoNi)5 | # generated using pymatgen
data_LaCe(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01072100
_cell_length_b 4.93919135
_cell_length_c 8.46597129
_cell_angle_alpha 89.99999845
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaCe(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01072100
_cell_length_b 4.93919135
_cell_length_c 8.46597129
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.512118634109922e-16,
2.4694771344075988,
4.232985711805785
],
[
-3.3268206824345854e-21,
0.00005433110484999998,
1.4697978159162335e-12
],
[
-3.024379414194457e-16,
4.939186410808648,
2.7980629067618796
],
[
-1.5120672196084662e-16,
2.469393168154649,
... | [
[
4.010721,
0,
2.455858317461536e-16
],
[
-3.024382438576896e-16,
4.939191349999998,
1.3361798326511214e-7
],
[
0,
0,
8.46597129
]
] | [
57,
58,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.154999 | 0 | 0.064421 | 47 | 47 | [
"Ce",
"Co",
"La",
"Ni"
] |
mp-753069 | mp-753069 | LaBi5O9 | # generated using pymatgen
data_LaBi5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59942206
_cell_length_b 9.59942206
_cell_length_c 6.99842065
_cell_angle_alpha 81.56807226
_cell_angle_beta 81.56807226
_cell_angle_gamma 23.84301714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaBi5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.78475401
_cell_length_b 3.96593400
_cell_length_c 6.99842065
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.61919998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8045332985791331,
3.3872381498390687,
8.547220931655705
],
[
1.2830295594048833,
0.6052521820826199,
6.077104320941692
],
[
0.544448891130899,
2.783708893873819,
2.5787969455342727
],
[
2.407920662651297,
6.050764297798846,
1.8057594934712928
],
[
... | [
[
3.8803947856329506,
0,
-0.819248929950269
],
[
-0.2166583847284807,
6.919381997469137,
-1.0262083179224755
],
[
0,
0,
9.59942206
]
] | [
57,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.965378 | 1.5123 | 0.052115 | 8 | 8 | [
"Bi",
"La",
"O"
] |
mp-569911 | mp-569911 | Cr2B2Ir | # generated using pymatgen
data_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24962440
_cell_length_b 5.24962440
_cell_length_c 13.46289800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.04787936
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88976800
_cell_length_b 10.09373401
_cell_length_c 13.46289800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.6240116690611861e-16,
1.7635469249378017,
0.7874718298160001
],
[
1.4448840013791422,
5.030535343122601,
3.365724500000001
],
[
7.977816990825269e-16,
0.01633166162737155,
10.0971735
],
[
1.4448840013791429,
2.334034677420729,
10.0971735
],
[
... | [
[
2.8897680027582866,
0,
8.186046512402793e-16
],
[
-1.4448840013791446,
5.046867004749972,
3.214467859092922e-16
],
[
0,
0,
13.462898
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.378411 | 0 | 0.059927 | 63 | 63 | [
"B",
"Cr",
"Ir"
] |
mp-23230 | mp-23230 | PCl3 | # generated using pymatgen
data_PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52315200
_cell_length_b 8.98753300
_cell_length_c 10.07448500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52315200
_cell_length_b 8.98753300
_cell_length_c 10.07448500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
6.0256181506559985,
8.740384830033001,
7.55586375
],
[
2.7640421506559996,
4.740914669967001,
2.5186212500000003
],
[
3.759109849343999,
4.246618330033001,
7.55586375
],
[
0.497533849344,
0.247148169967,
2.51862125
],
[
4.858123975151999,
8.1... | [
[
6.523152,
0,
3.9942786085758272e-16
],
[
-5.503276760340605e-16,
8.987533,
5.503276760340605e-16
],
[
0,
0,
10.074485
]
] | [
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.161441 | 4.0767 | 0 | 62 | 62 | [
"P",
"Cl"
] |
mp-1206024 | mp-1206024 | HoInNi4 | # generated using pymatgen
data_HoInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96874601
_cell_length_b 4.96874601
_cell_length_c 4.96874601
_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_HoInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02686800
_cell_length_b 7.02686800
_cell_length_c 7.02686800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.303060269612567,
3.0427230964974603,
7.453119015
],
[
0,
0,
0
],
[
4.310036964663033,
1.5188949140585029,
4.96874601
],
[
2.868709715115225,
3.5572394581869236,
4.96874601
],
[
2.1480460903413214,
1.5188949140585024,
3.720519996724845
... | [
[
4.303060269612568,
0,
2.4843730050000006
],
[
1.4343534232041886,
4.056964128663281,
2.4843730050000006
],
[
0,
0,
4.968746009999999
]
] | [
67,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.396934 | 0 | 0 | 216 | 216 | [
"Ho",
"In",
"Ni"
] |
mp-1227869 | mp-1227869 | BaLaMnSbO6 | # generated using pymatgen
data_BaLaMnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80112100
_cell_length_b 8.37438300
_cell_length_c 5.80110600
_cell_angle_alpha 90.00001672
_cell_angle_beta 89.99994074
_cell_angle_gamma 89.99995972
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaLaMnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80111350
_cell_length_b 5.80111350
_cell_length_c 8.37438300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.900560499999283,
1.2445608538759163e-22,
2.093614537914048
],
[
5.801123999989251,
2.900552999998325,
6.280773733093471
],
[
0.000008801117684836896,
2.900558801104325,
2.0936032779487608
],
[
2.9005723010896522,
5.80109439778465,
6.280779221899263
]... | [
[
5.801120999998567,
0,
0.000004078296096887614
],
[
0.000005999981369380291,
5.80110599999665,
-0.0000016928732494492828
],
[
0,
0,
8.374383
]
] | [
56,
56,
57,
57,
25,
25,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.764942 | 1.5111 | 0.079088 | 82 | 82 | [
"Ba",
"La",
"Mn",
"O",
"Sb"
] |
mp-21101 | mp-21101 | U(SiPt)2 | # generated using pymatgen
data_U(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18801100
_cell_length_b 4.18801100
_cell_length_c 9.91845600
_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_U(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18801100
_cell_length_b 4.18801100
_cell_length_c 9.91845600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2822085664859767e-16,
2.0940055,
2.515975059696
],
[
2.0940055,
0,
7.4024809403040015
],
[
0,
0,
4.959228
],
[
2.0940055,
2.0940055,
4.959228
],
[
-1.2822085664859767e-16,
2.0940055,
8.575110237816
],
[
2.0940055,
0,
1.... | [
[
4.188011,
0,
2.5644171329719534e-16
],
[
-2.5644171329719534e-16,
4.188011,
2.5644171329719534e-16
],
[
0,
0,
9.918456
]
] | [
92,
92,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.776472 | 0 | 0 | 129 | 129 | [
"Pt",
"Si",
"U"
] |
mp-1216321 | mp-1216321 | UCoNi | # generated using pymatgen
data_UCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91932768
_cell_length_b 4.91932768
_cell_length_c 4.91932768
_cell_angle_alpha 120.79820220
_cell_angle_beta 119.35282580
_cell_angle_gamma 89.87382369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85985800
_cell_length_b 4.96737000
_cell_length_c 6.96463601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
4.226915661173122,
1.5234188246212672,
7.317537655065522
],
[
1.4234292550529946,
2.5207195159626146,
2.4137305778530993
],
[
3.537552800253856,
4.044138340583882,
8.530991418573857
],
[
2.825172458113058,
2.022069170291941,
4.86563411645931
],
[
... | [
[
4.225584231944519,
0,
2.4005536286895275
],
[
1.4247606842815963,
4.044138340583882,
2.4113869241494754
],
[
0,
0,
4.9193276800796175
]
] | [
92,
92,
27,
27,
28,
28
] | [
1,
1,
1
] | -0.254189 | 0 | 0.007436 | 74 | 74 | [
"Co",
"Ni",
"U"
] |
mp-1064227 | mp-1064227 | Ca | # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91162387
_cell_length_b 3.91162387
_cell_length_c 6.43043800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.33041701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
... | # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89207200
_cell_length_b 6.78638201
_cell_length_c 6.43043800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_... | [
[
9.682440678530938e-17,
1.0791704664917603,
4.8228285
],
[
1.9460360016448297,
2.314020536186394,
1.6076095000000017
]
] | [
[
3.8920720032896594,
0,
1.102534266354213e-15
],
[
-1.94603600164483,
3.393191002678155,
2.3951788259319414e-16
],
[
0,
0,
6.430438
]
] | [
20,
20
] | [
1,
1,
1
] | 0.007139 | 0 | 0.007139 | 63 | 63 | [
"Ca"
] |
mp-1219553 | mp-1219553 | RbBH4 | # generated using pymatgen
data_RbBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99768931
_cell_length_b 4.99768931
_cell_length_c 4.99768931
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06780000
_cell_length_b 7.06780000
_cell_length_c 7.06780000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
0,
0,
0
],
[
2.885417268454615,
2.040298117077024,
4.997689309999999
],
[
2.885420153871883,
0.8081335200005701,
4.997689309999999
],
[
3.4662676343895056,
2.4510182892370964,
6.003746657704894
],
[
3.4662676343895056,
2.4510182892370964,
... | [
[
4.328125902681923,
0,
2.4988446549999996
],
[
1.4427086342273066,
4.080596234154046,
2.498844654999999
],
[
0,
0,
4.997689309999999
]
] | [
37,
5,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.507614 | 6.2124 | 0 | 216 | 216 | [
"B",
"H",
"Rb"
] |
mp-1183121 | mp-1183121 | AcInAg2 | # generated using pymatgen
data_AcInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26270586
_cell_length_b 5.26270586
_cell_length_c 5.26270586
_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_AcInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44259000
_cell_length_b 7.44259000
_cell_length_c 7.44259000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0384246449368213,
2.1484906705591538,
5.262705859999999
],
[
0,
0,
0
],
[
4.557636967405232,
3.2227360058387307,
7.894058789999999
],
[
1.519212322468411,
1.0742453352795778,
2.6313529300000003
]
] | [
[
4.557636967405231,
0,
2.6313529299999994
],
[
1.5192123224684115,
4.2969813411183075,
2.6313529299999994
],
[
0,
0,
5.26270586
]
] | [
89,
49,
47,
47
] | [
1,
1,
1
] | -0.301265 | 0 | 0 | 225 | 225 | [
"Ac",
"Ag",
"In"
] |
mp-1185160 | mp-1185160 | La3Tm | # generated using pymatgen
data_La3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41663244
_cell_length_b 6.41663244
_cell_length_c 6.41663244
_cell_angle_alpha 132.07838844
_cell_angle_beta 132.07838844
_cell_angle_gamma 70.10524901
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21173800
_cell_length_b 5.21173800
_cell_length_c 10.50562999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3368030989642916,
1.1671998251573217,
1.091768856205348
],
[
0.4851921941095274,
3.501599475471965,
1.0917688559089629
],
[
1.9109976465369096,
2.3343996503146434,
-2.1165473639428445
],
[
0,
0,
0
]
] | [
[
4.762608551391674,
0,
-2.11654736364646
],
[
-0.9406132583178547,
4.668799300629287,
-2.1165473642392287
],
[
0,
0,
6.41663244
]
] | [
57,
57,
57,
69
] | [
1,
1,
1
] | 0.031655 | 0 | 0.031655 | 139 | 139 | [
"La",
"Tm"
] |
mp-30108 | mp-30108 | P2PbAu2 | # generated using pymatgen
data_P2PbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01360937
_cell_length_b 6.01360937
_cell_length_c 11.38190900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.15200361
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_P2PbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29981200
_cell_length_b 11.56569200
_cell_length_c 11.38190900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.9842539834300205e-17,
2.331481587052916,
5.195534146957001
],
[
1.649905999869518,
3.451364411808403,
10.886488646957002
],
[
1.649905999869518,
3.451364411808403,
6.1863748530430005
],
[
-2.9842539834300205e-17,
2.331481587052916,
0.49542035304299886... | [
[
3.2998119997390347,
0,
9.347606619723533e-16
],
[
-1.6499059998695165,
5.782845998861319,
3.682273733146516e-16
],
[
0,
0,
11.381909
]
] | [
15,
15,
15,
15,
82,
82,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.132566 | 0 | 0 | 63 | 63 | [
"Au",
"P",
"Pb"
] |
mp-1212296 | mp-1212296 | Ho3Fe2Si3 | # generated using pymatgen
data_Ho3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62980307
_cell_length_b 5.62980307
_cell_length_c 13.56199300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.64080364
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06801200
_cell_length_b 10.49904800
_cell_length_c 13.56199300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
9.730797893834268e-17,
3.7976106504782075,
10.17149475
],
[
2.034005998922412,
1.4519133473075982,
3.390498250000002
],
[
2.291968291362354e-16,
0.8242067647963587,
12.030450692502999
],
[
2.0340059989224124,
4.425317232989447,
1.5315423074970005
],
... | [
[
4.068011997844824,
0,
1.152374010494426e-15
],
[
-2.034005998922412,
5.249523997785806,
3.4472601547527214e-16
],
[
0,
0,
13.561993
]
] | [
67,
67,
67,
67,
67,
67,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.644552 | 0 | 0.018107 | 63 | 63 | [
"Fe",
"Ho",
"Si"
] |
mp-867674 | mp-867674 | Ba3CaI8 | # generated using pymatgen
data_Ba3CaI8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08176108
_cell_length_b 10.08176108
_cell_length_c 10.08176108
_cell_angle_alpha 131.77862155
_cell_angle_beta 131.77862155
_cell_angle_gamma 70.57889560
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3CaI8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23681400
_cell_length_b 8.23681400
_cell_length_c 16.45835399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.262194179780235,
1.8414656843171504,
1.6761358142556961
],
[
3.006170634566264,
3.6829313686343013,
-3.364744725588886
],
[
0.7501470893522914,
5.524397052951453,
1.6761358145665302
],
[
0,
0,
0
],
[
3.8319536831990786,
4.694617883872669,
... | [
[
7.518217724994209,
0,
-3.3647447258997207
],
[
-1.505876455861681,
7.365862737268603,
-3.3647447252780514
],
[
0,
0,
10.081761079999998
]
] | [
56,
56,
56,
20,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.965276 | 2.949 | 0.046357 | 139 | 139 | [
"Ba",
"Ca",
"I"
] |
mp-978805 | mp-978805 | SmLuHg2 | # generated using pymatgen
data_SmLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27892547
_cell_length_b 5.27892547
_cell_length_c 5.27892547
_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_SmLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46552799
_cell_length_b 7.46552799
_cell_length_c 7.46552799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.047789041136472,
2.155112298613644,
5.278925470000001
],
[
0,
0,
0
],
[
1.5238945205682377,
1.0775561493068224,
2.6394627350000017
],
[
4.571683561704708,
3.232668447920466,
7.918388204999999
]
] | [
[
4.571683561704707,
0,
2.6394627350000004
],
[
1.5238945205682355,
4.310224597227288,
2.639462735
],
[
0,
0,
5.278925469999999
]
] | [
62,
71,
80,
80
] | [
1,
1,
1
] | -0.464546 | 0 | 0 | 225 | 225 | [
"Hg",
"Lu",
"Sm"
] |
mp-2175 | mp-2175 | TlF | # generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01740172
_cell_length_b 4.01740172
_cell_length_c 4.01740172
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF... | # generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68146400
_cell_length_b 5.68146400
_cell_length_c 5.68146400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF... | [
[
0,
0,
0
],
[
2.319447964484866,
1.6400973842965823,
4.0174017200000005
]
] | [
[
3.479171946727298,
0,
2.0087008600000003
],
[
1.1597239822424328,
3.2801947685931654,
2.0087008600000003
],
[
0,
0,
4.01740172
]
] | [
81,
9
] | [
1,
1,
1
] | -1.930946 | 2.3992 | 0.035863 | 225 | 225 | [
"F",
"Tl"
] |
mp-1111489 | mp-1111489 | K3InF6 | # generated using pymatgen
data_K3InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52837750
_cell_length_b 6.52837750
_cell_length_c 6.52837750
_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_K3InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23252000
_cell_length_b 9.23252000
_cell_length_c 9.23252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.884580253498248,
1.3325994769388732,
3.2641887499999998
],
[
5.653740760494745,
3.9977984308166215,
9.79256625
],
[
3.7691605069964966,
2.6651989538777476,
6.5283775
],
[
0,
0,
0
],
[
2.7421471903711065,
4.117615114987149,
4.74953825555... | [
[
5.653740760494745,
0,
3.2641887499999998
],
[
1.884580253498248,
5.330397907755495,
3.2641887500000006
],
[
0,
0,
6.5283775
]
] | [
19,
19,
19,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.960794 | 5.2117 | 0.037192 | 225 | 225 | [
"F",
"In",
"K"
] |
mp-1105676 | mp-1105676 | Tb5Si3C | # generated using pymatgen
data_Tb5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49168035
_cell_length_b 8.49168035
_cell_length_c 6.47786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000269
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49168035
_cell_length_b 8.49168035
_cell_length_c 6.47786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.477868000000001,
2.451336901525887,
4.245840290088695
],
[
6.477868000000002,
4.902673803051774,
2.3017738780751233e-7
],
[
3.2389340000000018,
4.902673803051774,
2.3017738736342312e-7
],
[
3.238934000000001,
2.451336901525887,
4.245840290088695
],
... | [
[
6.477868,
0,
3.966550155749533e-16
],
[
2.8155335195119747e-15,
7.354010704577659,
-4.245839829733918
],
[
0,
0,
8.49168035
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.566842 | 0 | 0.048336 | 193 | 193 | [
"C",
"Si",
"Tb"
] |
mp-865158 | mp-865158 | YbNdHg2 | # generated using pymatgen
data_YbNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36652045
_cell_length_b 5.36652045
_cell_length_c 5.36652045
_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_YbNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58940600
_cell_length_b 7.58940600
_cell_length_c 7.58940600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0983620264191316,
2.190872799451859,
5.366520449999999
],
[
4.647543039628697,
3.2863091991777895,
8.049780675
],
[
1.5491810132095656,
1.0954363997259293,
2.6832602249999997
]
] | [
[
4.647543039628698,
0,
2.6832602249999997
],
[
1.5491810132095656,
4.381745598903721,
2.683260225
],
[
0,
0,
5.36652045
]
] | [
70,
60,
80,
80
] | [
1,
1,
1
] | -0.575657 | 0 | 0 | 225 | 225 | [
"Yb",
"Nd",
"Hg"
] |
mp-1113042 | mp-1113042 | Cs2KMoCl6 | # generated using pymatgen
data_Cs2KMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77397438
_cell_length_b 7.77397438
_cell_length_c 7.77397438
_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_Cs2KMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99406000
_cell_length_b 10.99406000
_cell_length_c 10.99406000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.244153100483127,
1.586855875372436,
3.8869871899999993
],
[
6.73245930144938,
4.760567626117305,
11.660961570000001
],
[
4.488306200966254,
3.1737117507448707,
7.77397438
],
[
0,
0,
0
],
[
3.2511001083637034,
4.923385386354018,
5.631070... | [
[
6.7324593014493805,
0,
3.886987190000001
],
[
2.2441531004831257,
6.347423501489739,
3.8869871900000006
],
[
0,
0,
7.773974379999999
]
] | [
55,
55,
19,
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.935618 | 1.6914 | 0.008006 | 225 | 225 | [
"Cl",
"Cs",
"K",
"Mo"
] |
mp-38487 | mp-38487 | Li7BiO6 | # generated using pymatgen
data_Li7BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52968000
_cell_length_b 5.58373213
_cell_length_c 6.04743907
_cell_angle_alpha 63.55846673
_cell_angle_beta 64.54601636
_cell_angle_gamma 60.93567652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li7BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52968000
_cell_length_b 5.58373213
_cell_length_c 6.04743907
_cell_angle_alpha 63.55846673
_cell_angle_beta 64.54601636
_cell_angle_gamma 60.93567652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9005561608496744,
3.457495810369316,
5.838858427926127
],
[
2.6291870671453816,
0.7041941575857305,
5.207642110507742
],
[
2.3956426666972233,
1.5617815212848132,
7.666872046033007
],
[
4.283817950377033,
2.953444328871684,
3.3833218269907657
],
[
... | [
[
4.9929181240541505,
0,
2.376579371468915
],
[
1.8206601585211586,
4.65632171063207,
2.486348570467242
],
[
0,
0,
6.04743907
]
] | [
3,
3,
3,
3,
3,
3,
3,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.980656 | 1.8615 | 0 | 1 | 1 | [
"Bi",
"Li",
"O"
] |
mp-2696 | mp-2696 | MgAg | # generated using pymatgen
data_MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33529400
_cell_length_b 3.33529400
_cell_length_c 3.33529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33529400
_cell_length_b 3.33529400
_cell_length_c 3.33529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.667647,
1.667647,
1.6676470000000003
],
[
0,
0,
0
]
] | [
[
3.335294,
0,
2.0422785606576862e-16
],
[
-2.0422785606576862e-16,
3.335294,
2.0422785606576862e-16
],
[
0,
0,
3.335294
]
] | [
12,
47
] | [
1,
1,
1
] | -0.250705 | 0 | 0 | 221 | 221 | [
"Mg",
"Ag"
] |
mp-510232 | mp-510232 | Nd12Co6Sn | # generated using pymatgen
data_Nd12Co6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67936549
_cell_length_b 8.67936549
_cell_length_c 8.67936549
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd12Co6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02206800
_cell_length_b 10.02206800
_cell_length_c 10.02206800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.354310718957615,
2.1663035791719665,
-2.2401268750773333
],
[
3.290410703186476,
1.3665513560800648,
0.6529949552461939
],
[
3.629754968987839,
3.55381731175869,
3.5461081058275106
],
[
6.470535235998632,
1.3665584427523125,
2.9016825764806837
],
[... | [
[
8.18298426075462,
0,
-2.8931218312827207
],
[
-4.091492130377311,
7.086672247010722,
-2.8931218293586403
],
[
0,
0,
8.67936549
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
50
] | [
1,
1,
1
] | -0.174716 | 0 | 0 | 204 | 204 | [
"Co",
"Nd",
"Sn"
] |
mp-30774 | mp-30774 | MgNi2Sn | # generated using pymatgen
data_MgNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35879288
_cell_length_b 4.35879288
_cell_length_c 4.35879288
_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_MgNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16426401
_cell_length_b 6.16426401
_cell_length_c 6.16426401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.516550242609824,
1.7794697417460572,
4.358792879999998
],
[
1.258275121304912,
0.8897348708730284,
2.1793964399999997
],
[
3.774825363914736,
2.6692046126190867,
6.538189319999999
],
[
0,
0,
0
]
] | [
[
3.774825363914736,
0,
2.1793964400000005
],
[
1.258275121304912,
3.5589394834921153,
2.17939644
],
[
0,
0,
4.358792879999999
]
] | [
12,
28,
28,
50
] | [
1,
1,
1
] | -0.276059 | 0 | 0 | 225 | 225 | [
"Mg",
"Ni",
"Sn"
] |
mp-865655 | mp-865655 | TiNbTc2 | # generated using pymatgen
data_TiNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46096839
_cell_length_b 4.46096839
_cell_length_c 4.46096839
_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_TiNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30876200
_cell_length_b 6.30876200
_cell_length_c 6.30876200
_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
],
[
2.5755413008129113,
1.8211827190308316,
4.460968390000001
],
[
3.863311951219367,
2.7317740785462465,
6.691452585
],
[
1.2877706504064554,
0.9105913595154151,
2.230484195
]
] | [
[
3.8633119512193668,
0,
2.2304841950000003
],
[
1.2877706504064557,
3.6423654380616624,
2.2304841950000003
],
[
0,
0,
4.46096839
]
] | [
22,
41,
43,
43
] | [
1,
1,
1
] | -0.454572 | 0 | 0 | 225 | 225 | [
"Ti",
"Nb",
"Tc"
] |
mp-21455 | mp-21455 | EuAlO3 | # generated using pymatgen
data_EuAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31899100
_cell_length_b 5.33985000
_cell_length_c 7.55593300
_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_EuAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31899100
_cell_length_b 5.33985000
_cell_length_c 7.55593300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.748274778781,
2.67637019895,
5.66694975
],
[
0.08877927878099967,
5.33340480105,
5.66694975
],
[
2.5707162212189996,
2.66347980105,
1.8889832500000001
],
[
5.230211721219,
0.00644519895,
1.8889832500000001
],
[
2.6594955,
0,
1.628471325... | [
[
5.318991,
0,
3.2569426514217896e-16
],
[
-3.2697151052134973e-16,
5.33985,
3.2697151052134973e-16
],
[
0,
0,
7.555933
]
] | [
63,
63,
63,
63,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.323593 | 0 | 0.042164 | 62 | 62 | [
"Eu",
"Al",
"O"
] |
mp-36234 | mp-36234 | NaTlO2 | # generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86693899
_cell_length_b 5.86693899
_cell_length_c 5.86693899
_cell_angle_alpha 130.76403766
_cell_angle_beta 130.76403766
_cell_angle_gamma 72.18824277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88793600
_cell_length_b 4.88793600
_cell_length_c 9.48156400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4111663008378883,
3.2584490811352014,
0.8973209719104359
],
[
1.7553272409429521,
2.1722993874234673,
3.8307904669486055
],
[
0,
0,
0
],
[
3.0994881810480157,
1.0861496937117336,
0.897320971986774
],
[
3.902838267446931,
2.0803329205575074,... | [
[
4.443649121153079,
0,
-2.036148522975057
],
[
-0.9329946392671751,
4.3445987748469355,
-2.036148523127733
],
[
0,
0,
5.86693899
]
] | [
11,
11,
81,
81,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.408544 | 0.9194 | 0.016102 | 141 | 141 | [
"Na",
"O",
"Tl"
] |
mp-1104791 | mp-1104791 | Li(Mg2Si)4 | # generated using pymatgen
data_Li(Mg2Si)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41332300
_cell_length_b 6.41332300
_cell_length_c 6.41332300
_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_Li(Mg2Si)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41332300
_cell_length_b 6.41332300
_cell_length_c 6.41332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2066615,
3.2066615,
3.2066615000000005
],
[
1.5695453644359998,
4.843777635564001,
4.843777635564001
],
[
4.843777635564001,
1.569545364436,
4.843777635564001
],
[
4.843777635564001,
4.843777635564001,
1.5695453644360007
],
[
1.569545364436,
... | [
[
6.413323,
0,
3.92702774192405e-16
],
[
-3.92702774192405e-16,
6.413323,
3.92702774192405e-16
],
[
0,
0,
6.413323
]
] | [
3,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.107022 | 0 | 0.033031 | 221 | 221 | [
"Li",
"Mg",
"Si"
] |
mp-1102099 | mp-1102099 | HoFe2 | # generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15291500
_cell_length_b 5.15753333
_cell_length_c 8.30362400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97038946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15522416
_cell_length_b 5.15522416
_cell_length_c 8.30362400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.329102823743211e-7,
2.981733746107786,
3.637742941784
],
[
2.576457334071134,
1.4861532522706038,
4.665881058216
],
[
2.576457334071134,
1.4861532522706038,
7.789554941784
],
[
-3.329102823743211e-7,
2.981733746107786,
0.5140690582160002
],
[
... | [
[
5.152915,
0,
3.1552504305141917e-16
],
[
-2.5764579988391483,
4.46788699837839,
3.158078342040145e-16
],
[
0,
0,
8.303624
]
] | [
67,
67,
67,
67,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.077722 | 0 | 0.021979 | 194 | 194 | [
"Fe",
"Ho"
] |
mp-5173 | mp-5173 | Ce(SiAu)2 | # generated using pymatgen
data_Ce(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96414949
_cell_length_b 5.96414949
_cell_length_c 5.96414949
_cell_angle_alpha 137.36359240
_cell_angle_beta 137.36359240
_cell_angle_gamma 61.87909788
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33650000
_cell_length_b 4.33650000
_cell_length_c 10.23102400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1004420825225276,
2.4488947693086613,
-0.581847514314425
],
[
1.3240986895040927,
1.5437599454686461,
3.392951917989447
],
[
0.5485164160633327,
2.994491036082981,
1.4055522015700954
],
[
2.876024355963288,
0.998163678694327,
... | [
[
4.039778325913265,
0,
-1.5765225426276566
],
[
-0.6152375538866449,
3.992654714777308,
-1.5765225436973205
],
[
0,
0,
5.96414949
]
] | [
58,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.552626 | 0 | 0 | 139 | 139 | [
"Au",
"Ce",
"Si"
] |
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