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-1106148 | mp-1106148 | Y3Co13B2 | # generated using pymatgen
data_Y3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98098495
_cell_length_b 4.97859540
_cell_length_c 10.83259300
_cell_angle_alpha 89.99954392
_cell_angle_beta 90.00121700
_cell_angle_gamma 119.88087764
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97979017
_cell_length_b 4.97979017
_cell_length_c 10.83259300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4815237691439234,
4.318759000308684,
3.5056029441612973
],
[
4.978600316205399,
0.000034550624812466474,
7.33060353671994
],
[
7.460084256586124,
4.3187935509334965,
10.828038706076276
],
[
1.240784334925464,
2.159353587185733,
1.467774285402219
],
... | [
[
4.97859539984227,
0,
-0.00003963010555486554
],
[
2.481518666083982,
4.318828101558309,
-0.0001057993928221368
],
[
0,
0,
10.832593
]
] | [
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39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.224594 | 0 | 0.017468 | 191 | 191 | [
"B",
"Co",
"Y"
] |
mp-30769 | mp-30769 | Li13Sn5 | # generated using pymatgen
data_Li13Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69252847
_cell_length_b 4.69252847
_cell_length_c 17.08969000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000664
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li13Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69252847
_cell_length_b 4.69252847
_cell_length_c 17.08969000
_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,
8.544845
],
[
0,
0,
5.611553518709999
],
[
0,
0,
11.478136481289999
],
[
0,
0,
2.79464282632
],
[
0,
0,
14.29504717368
],
[
2.3462639995205534,
1.3546163329852783,
0.9109659254500019
],
[
-6.120052614612663e-... | [
[
4.692527999041107,
0,
1.3292849953434815e-15
],
[
-2.3462639995205548,
4.0638489989558355,
2.8733449853466627e-16
],
[
0,
0,
17.08969
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.393012 | 0 | 0.001162 | 164 | 164 | [
"Li",
"Sn"
] |
mp-985438 | mp-985438 | Ce2CdHg | # generated using pymatgen
data_Ce2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44553822
_cell_length_b 5.44553822
_cell_length_c 5.44553822
_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_Ce2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70115401
_cell_length_b 7.70115401
_cell_length_c 7.70115401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5719914785996976,
1.111565834485313,
2.7227691099999998
],
[
4.715974435799094,
3.334697503455941,
8.168307330000001
],
[
3.1439829571993956,
2.223131668970627,
5.4455382199999995
],
[
0,
0,
0
]
] | [
[
4.715974435799094,
0,
2.7227691100000007
],
[
1.571991478599698,
4.4462633379412555,
2.7227691100000007
],
[
0,
0,
5.44553822
]
] | [
58,
58,
48,
80
] | [
1,
1,
1
] | -0.19299 | 0 | 0.045384 | 225 | 225 | [
"Ce",
"Cd",
"Hg"
] |
mp-20352 | mp-20352 | Ba3In2O6 | # generated using pymatgen
data_Ba3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39620638
_cell_length_b 11.39620638
_cell_length_c 11.39620638
_cell_angle_alpha 158.46756906
_cell_angle_beta 158.46756906
_cell_angle_gamma 30.63623365
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25767000
_cell_length_b 4.25767000
_cell_length_c 21.98268800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.753593099010219,
2.8550207538302694,
3.0850201575546645
],
[
1.2778980249965377,
1.3249689592682583,
6.720503039654038
],
[
2.0157455620033784,
2.089994856549264,
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],
[
3.6169046712872746,
3.7501321109726145,
7.625200932677292
],
... | [
[
4.1827246602315835,
0,
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],
[
-0.15123353622482644,
4.179989713098528,
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],
[
0,
0,
11.396206380000002
]
] | [
56,
56,
56,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.50326 | 0.8906 | 0 | 139 | 139 | [
"Ba",
"In",
"O"
] |
mp-10225 | mp-10225 | NaVS2 | # generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97969335
_cell_length_b 6.97969335
_cell_length_c 6.97969342
_cell_angle_alpha 29.64885799
_cell_angle_beta 29.64885799
_cell_angle_gamma 29.64885676
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57162008
_cell_length_b 3.57162008
_cell_length_c 20.00439116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8407293452153047,
0.5080749888370409,
3.8031452042231586
],
[
5.0468292860562824,
3.0499324756159583,
1.8705219240865056
],
[
3.0233975156355615,
1.827119117167355,
2.536010174806075
],
[
2.0147013607641275,
1.2175373408883023,
6.347191489283982
]
] | [
[
3.4527365789712863,
0,
0.9138274986110458
],
[
1.6054381930987491,
3.056788853013267,
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],
[
0,
0,
6.97969342
]
] | [
11,
23,
16,
16
] | [
1,
1,
1
] | -1.250903 | 0 | 0.03289 | 160 | 160 | [
"Na",
"V",
"S"
] |
mp-1079553 | mp-1079553 | CeInRh | # generated using pymatgen
data_CeInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57726167
_cell_length_b 7.57726167
_cell_length_c 4.02648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999710
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57726167
_cell_length_b 7.57726167
_cell_length_c 4.02648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0132415000000012,
3.8474190447120638,
2.221308161502642
],
[
2.0132415000000026,
6.562101289101931,
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],
[
2.013241500000001,
2.7146822443898673,
-1.5673226161643978
],
[
4.026483000000001,
1.6397969290323933,
0.9467370877297366
],
... | [
[
4.026483,
0,
2.465509758885616e-16
],
[
2.512345559464384e-15,
6.562101289101931,
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],
[
0,
0,
7.57726167
]
] | [
58,
58,
58,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | -0.702039 | 0 | 0 | 189 | 189 | [
"Ce",
"In",
"Rh"
] |
mp-6996 | mp-6996 | SmB6 | # generated using pymatgen
data_SmB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11969500
_cell_length_b 4.11969500
_cell_length_c 4.11969500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11969500
_cell_length_b 4.11969500
_cell_length_c 4.11969500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
0,
0,
0
],
[
0.8215042602549999,
2.0598475,
2.0598475
],
[
2.0598475,
2.0598475,
3.2981907397450008
],
[
2.0598475,
2.0598475,
0.8215042602550003
],
[
2.0598475,
0.821504260255,
2.0598475
],
[
2.0598475,
3.2981907397450003,
... | [
[
4.119695,
0,
2.522585647606678e-16
],
[
-2.522585647606678e-16,
4.119695,
2.522585647606678e-16
],
[
0,
0,
4.119695
]
] | [
62,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.454998 | 0 | 0 | 221 | 221 | [
"Sm",
"B"
] |
mp-1101753 | mp-1101753 | ZrPRh | # generated using pymatgen
data_ZrPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81829600
_cell_length_b 6.53686400
_cell_length_c 7.45881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81829600
_cell_length_b 6.53686400
_cell_length_c 7.45881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0.954574,
0.17517488147199997,
6.11704630932
],
[
0.9545739999999998,
3.443606881472,
5.07117169068
],
[
2.8637219999999997,
6.361689118528,
1.3417656906800006
],
[
2.863722,
3.093257118528,
2.3876403093200005
],
[
0.9545739999999997,
4.97777... | [
[
3.818296,
0,
2.338031987298571e-16
],
[
-4.0026747870307816e-16,
6.536864,
4.0026747870307816e-16
],
[
0,
0,
7.458812
]
] | [
40,
40,
40,
40,
15,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.278112 | 0 | 0 | 62 | 62 | [
"P",
"Rh",
"Zr"
] |
mp-1111647 | mp-1111647 | K2NaErCl6 | # generated using pymatgen
data_K2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55080158
_cell_length_b 7.55080158
_cell_length_c 7.55080158
_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_K2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67844600
_cell_length_b 10.67844600
_cell_length_c 10.67844600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1797286624052266,
1.541300918333419,
3.775400790000003
],
[
6.539185987215678,
4.623902755000253,
11.32620237
],
[
4.359457324810451,
3.0826018366668353,
7.550801580000002
],
[
0,
0,
0
],
[
3.243035179585094,
4.661461175778202,
5.617101... | [
[
6.539185987215678,
0,
3.775400789999999
],
[
2.1797286624052257,
6.165203673333671,
3.7754007900000004
],
[
0,
0,
7.55080158
]
] | [
19,
19,
11,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.430864 | 4.9878 | 0.023496 | 225 | 225 | [
"Cl",
"Er",
"K",
"Na"
] |
mp-1105351 | mp-1105351 | HoCrTeO6 | # generated using pymatgen
data_HoCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19590055
_cell_length_b 5.19574461
_cell_length_c 9.73057700
_cell_angle_alpha 90.00185226
_cell_angle_beta 89.99907256
_cell_angle_gamma 119.99901423
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19582258
_cell_length_b 5.19582258
_cell_length_c 9.73057700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
4.8652885
],
[
2.5980019789866478,
1.4998973316427295,
7.297932830879152
],
[
5.1960039579732955,
2.999794663285459,
2.4326444117583033
],
[
2.5980019789866478,
1.4998973316427295,
2.432644330879152
],
[
5.19600... | [
[
5.195899998166112,
0,
-0.00008386278962588462
],
[
2.5981059387938306,
4.499691994928189,
0.00008410542708095779
],
[
0,
0,
9.730577
]
] | [
67,
67,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.546043 | 2.6401 | 0 | 163 | 163 | [
"Cr",
"Ho",
"O",
"Te"
] |
mp-1185831 | mp-1185831 | Mg5Pb | # generated using pymatgen
data_Mg5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13055426
_cell_length_b 6.13055426
_cell_length_c 7.66856186
_cell_angle_alpha 75.16206702
_cell_angle_beta 75.16206702
_cell_angle_gamma 31.60004221
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.79785801
_cell_length_b 3.33846200
_cell_length_c 7.66856186
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.43477212
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.732716587702641e-16,
0.030762226267643984,
7.6232900194702715
],
[
1.6692310012893141,
2.493741862549112,
6.51657751944256
],
[
1.1073521012981946e-16,
3.774155561430476,
4.102092320699879
],
[
-4.625731676379396e-17,
0.6553207121799439,
4.52938108179... | [
[
3.3384620025786282,
0,
2.04421840276649e-16
],
[
-1.6692310012893146,
5.686178607697683,
-1.5699478464267762
],
[
0,
0,
7.66856186
]
] | [
12,
12,
12,
12,
12,
82
] | [
1,
1,
1
] | 0.006558 | 0 | 0.048951 | 8 | 8 | [
"Mg",
"Pb"
] |
mp-8470 | mp-8470 | NaPrO2 | # generated using pymatgen
data_NaPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57665864
_cell_length_b 6.57665864
_cell_length_c 6.57665864
_cell_angle_alpha 137.22301860
_cell_angle_beta 137.22301860
_cell_angle_gamma 62.09509034
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79688000
_cell_length_b 4.79688000
_cell_length_c 11.26896801
_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
],
[
3.1785942835092187,
1.1034122906217925,
1.5389563463507787
],
[
0.6027538087085939,
3.310236871865377,
1.5389563462127511
],
[
1.8906740461089062,
2.2068245812435845,
-1.7493729737182355
],
[
1.069758500680788,
1.24863900266427,
... | [
[
4.466514520909531,
0,
-1.7493729735802084
],
[
-0.6851664286917184,
4.413649162487169,
-1.749372973856263
],
[
0,
0,
6.576658640000001
]
] | [
11,
11,
59,
59,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.958585 | 3.2002 | 0 | 141 | 141 | [
"Na",
"Pr",
"O"
] |
mp-813 | mp-813 | ScAl2 | # generated using pymatgen
data_ScAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36431710
_cell_length_b 5.36431710
_cell_length_c 5.36431710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58629000
_cell_length_b 7.58629000
_cell_length_c 7.58629000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
4.645634882555269,
3.284959928371601,
8.046475650000001
],
[
0,
0,
0
],
[
2.322817441277635,
1.6424799641858014,
4.023237825000001
],
[
3.097089921703513,
3.8324532497668686,
5.364317100000002
],
[
2.322817441277635,
1.642479964185801,
6.... | [
[
4.645634882555269,
0,
2.6821585500000005
],
[
1.5485449608517565,
4.379946571162135,
2.6821585500000005
],
[
0,
0,
5.3643171
]
] | [
21,
21,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.486889 | 0 | 0 | 227 | 227 | [
"Sc",
"Al"
] |
mp-1187603 | mp-1187603 | TmSbRh2 | # generated using pymatgen
data_TmSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68077961
_cell_length_b 4.68077961
_cell_length_c 4.68077961
_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_TmSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61962201
_cell_length_b 6.61962201
_cell_length_c 6.61962201
_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
],
[
2.7024493678508117,
1.9109202738206075,
4.68077961
],
[
4.053674051776217,
2.8663804107309105,
7.021169415
],
[
1.3512246839254074,
0.9554601369103031,
2.3403898050000014
]
] | [
[
4.053674051776217,
0,
2.3403898050000005
],
[
1.3512246839254056,
3.821840547641214,
2.340389805
],
[
0,
0,
4.680779609999999
]
] | [
69,
51,
45,
45
] | [
1,
1,
1
] | -0.756657 | 0 | 0.06968 | 225 | 225 | [
"Rh",
"Sb",
"Tm"
] |
mp-1227331 | mp-1227331 | Ce4Ni3Bi8 | # generated using pymatgen
data_Ce4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58797800
_cell_length_b 4.58797800
_cell_length_c 19.16566200
_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_Ce4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58797800
_cell_length_b 4.58797800
_cell_length_c 19.16566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.293989,
0,
2.1183997865220006
],
[
2.293989,
0,
11.740386233988
],
[
-1.4046631430646188e-16,
2.293989,
17.047262213478
],
[
-1.4046631430646188e-16,
2.293989,
7.425275766012001
],
[
2.293989,
2.293989,
9.582831
],
[
0,
0,
... | [
[
4.587978,
0,
2.8093262861292376e-16
],
[
-2.8093262861292376e-16,
4.587978,
2.8093262861292376e-16
],
[
0,
0,
19.165662
]
] | [
58,
58,
58,
58,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.514682 | 0 | 0 | 115 | 115 | [
"Bi",
"Ce",
"Ni"
] |
mvc-7386 | mvc-7386 | ZnMo2O7 | # generated using pymatgen
data_ZnMo2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89743700
_cell_length_b 6.38346200
_cell_length_c 7.96974583
_cell_angle_alpha 74.32402073
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnMo2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38346200
_cell_length_b 7.89743700
_cell_length_c 7.96974583
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.67597927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4630418869398546,
1.429657225236,
5.136430400307865
],
[
5.682987937056094,
5.3783757252359985,
1.1085242805971645
],
[
5.669546569831014,
0.9557241334289999,
0.007099865610814515
],
[
0.47648325416493353,
4.904442633428999,
6.237854815294215
],
[
... | [
[
6.146029823995947,
0,
-1.724791149094971
],
[
-4.835785471758938e-16,
7.897437,
4.835785471758938e-16
],
[
0,
0,
7.96974583
]
] | [
30,
30,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.859909 | 3.702 | 0.06196 | 4 | 4 | [
"Mo",
"O",
"Zn"
] |
mp-867475 | mp-867475 | TaSnRu2 | # generated using pymatgen
data_TaSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51599261
_cell_length_b 4.51599261
_cell_length_c 4.51599261
_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_TaSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38657800
_cell_length_b 6.38657800
_cell_length_c 6.38657800
_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
],
[
2.6073095490418603,
1.84364626277994,
4.515992610000001
],
[
3.91096432356279,
2.7654693941699087,
6.7739889149999994
],
[
1.3036547745209304,
0.9218231313899705,
2.257996305000001
]
] | [
[
3.9109643235627902,
0,
2.2579963050000003
],
[
1.3036547745209293,
3.687292525559877,
2.2579963050000003
],
[
0,
0,
4.515992609999999
]
] | [
73,
50,
44,
44
] | [
1,
1,
1
] | -0.262328 | 0 | 0 | 225 | 225 | [
"Ru",
"Sn",
"Ta"
] |
mp-1188653 | mp-1188653 | Dy5Rh3 | # generated using pymatgen
data_Dy5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28115100
_cell_length_b 8.29559747
_cell_length_c 8.29234156
_cell_angle_alpha 120.01298410
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29234189
_cell_length_b 8.29234189
_cell_length_c 6.28115100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.140581781150999,
4.78883867299461,
0.002170598445155209
],
[
3.1405817811509995,
2.394419336497305,
4.147256079222577
],
[
0.000006281151000034003,
2.394419336497305,
4.147256079222578
],
[
0.000006281150999887387,
4.78883867299461,
0.00217059844515474... | [
[
6.281151,
0,
3.8460957335555986e-16
],
[
-4.3984769643869307e-16,
7.183258009491915,
-4.142914882332267
],
[
0,
0,
8.29234156
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.717273 | 0 | 0.011884 | 193 | 193 | [
"Dy",
"Rh"
] |
mp-1218750 | mp-1218750 | Sr2NbInO6 | # generated using pymatgen
data_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85388107
_cell_length_b 5.85388107
_cell_length_c 5.85388107
_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_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27863800
_cell_length_b 8.27863800
_cell_length_c 8.27863800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6898699057842756,
1.1949184697031363,
2.9269405350000004
],
[
5.069609717352831,
3.584755409109403,
8.780821605
],
[
0,
0,
0
],
[
3.3797398115685535,
2.3898369394062704,
5.853881069999999
],
[
4.25270294671803,
1.1552806342261432,
7.365... | [
[
5.06960971735283,
0,
2.926940535
],
[
1.689869905784278,
4.779673878812536,
2.926940535
],
[
0,
0,
5.853881069999999
]
] | [
38,
38,
41,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.935975 | 3.4571 | 0.047612 | 225 | 225 | [
"In",
"Nb",
"O",
"Sr"
] |
mp-1570 | mp-1570 | YFe2 | # generated using pymatgen
data_YFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15612507
_cell_length_b 5.15612507
_cell_length_c 5.15612507
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YF... | # generated using pymatgen
data_YFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29186200
_cell_length_b 7.29186200
_cell_length_c 7.29186200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YF... | [
[
4.465335295709815,
3.157468867868049,
7.734187604999998
],
[
0,
0,
0
],
[
2.9768901971398765,
3.68371367917939,
5.156125069999998
],
[
2.2326676478549077,
1.5787344339340246,
3.867093802499998
],
[
2.2326676478549077,
1.5787344339340246,
... | [
[
4.465335295709816,
0,
2.578062534999999
],
[
1.488445098569938,
4.209958490490732,
2.578062534999999
],
[
0,
0,
5.156125069999999
]
] | [
39,
39,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.062446 | 0 | 0 | 227 | 227 | [
"Y",
"Fe"
] |
mp-5506 | mp-5506 | Ba(AlSi)2 | # generated using pymatgen
data_Ba(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26170000
_cell_length_b 10.14121500
_cell_length_c 10.94422200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26170000
_cell_length_b 10.14121500
_cell_length_c 10.94422200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.0654249999999998,
2.512820676345,
1.9126997904960004
],
[
3.1962749999999995,
7.628394323655001,
9.031522209504
],
[
1.0654249999999996,
7.583428176345,
3.5594112095040007
],
[
3.196275,
2.5577868236550003,
7.384810790496001
],
[
1.065424999999... | [
[
4.2617,
0,
2.609538631963138e-16
],
[
-6.209703244607563e-16,
10.141215,
6.209703244607563e-16
],
[
0,
0,
10.944222
]
] | [
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.26939 | 0 | 0 | 62 | 62 | [
"Al",
"Ba",
"Si"
] |
mp-1189582 | mp-1189582 | Y5Ni2Bi | # generated using pymatgen
data_Y5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73795926
_cell_length_b 8.73795926
_cell_length_c 8.73795926
_cell_angle_alpha 127.61656150
_cell_angle_beta 127.61656150
_cell_angle_gamma 77.24701174
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71345400
_cell_length_b 7.71345400
_cell_length_c 13.65331399
_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
],
[
2.623412805718042,
3.357906253107426,
-3.404534787880143
],
[
-0.2198409119127153,
1.4023623884852543,
5.582733704299747
],
[
4.0372948093277135,
3.4838881799115113,
2.1781882494565203
],
[
3.559157085403905,
0.1259886426165904,
... | [
[
6.921453273866728,
0,
-3.4045347881804244
],
[
-1.6746276624306442,
6.715812506214853,
-3.4045347875798613
],
[
0,
0,
8.737959260000002
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28,
83,
83
] | [
1,
1,
1
] | -0.459067 | 0 | 0.007508 | 140 | 140 | [
"Bi",
"Ni",
"Y"
] |
mp-996983 | mp-996983 | AgAuO2 | # generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06592000
_cell_length_b 5.53295800
_cell_length_c 5.61627005
_cell_angle_alpha 76.17515768
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53295800
_cell_length_b 4.06592000
_cell_length_c 5.61627005
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.82484232
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.03296,
0,
2.808135025
],
[
4.06592,
2.6863362203555323,
2.1470724193059896
],
[
2.03296,
2.6863362203555323,
4.95520744430599
],
[
0,
0,
0
],
[
0.8544937471999998,
4.172686051078249,
0.09693092887999345
],
[
2.8874537472,
3.... | [
[
4.06592,
0,
2.4896579567946034e-16
],
[
-3.2898130536920015e-16,
5.372672440711065,
-1.3221252113880206
],
[
0,
0,
5.61627005
]
] | [
47,
47,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.47214 | 0.6726 | 0 | 14 | 14 | [
"Ag",
"Au",
"O"
] |
mp-35421 | mp-35421 | Ca(LaS2)2 | # generated using pymatgen
data_Ca(LaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52916424
_cell_length_b 7.52916424
_cell_length_c 7.52916424
_cell_angle_alpha 109.60787055
_cell_angle_beta 109.60787055
_cell_angle_gamma 109.19826514
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca(LaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67926200
_cell_length_b 8.67926200
_cell_length_c 8.72319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8731417599156223,
4.614478356509043,
-1.2379378497943427
],
[
0,
0,
0
],
[
-0.022897654524882682,
1.5060365301705694,
3.797046348040067
],
[
3.059249985895758,
2.307239178254522,
1.2308579074338222
],
[
4.442318551354644,
3.108441826338474,... | [
[
7.092558273828278,
0,
-2.5266442690687314
],
[
-3.5641831693313555,
6.152637808678724,
-2.4758757003466356
],
[
0,
0,
7.529164239999999
]
] | [
20,
20,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.454559 | 2.157 | 0.012823 | 122 | 122 | [
"Ca",
"La",
"S"
] |
mp-999133 | mp-999133 | TaPd | # generated using pymatgen
data_TaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32523900
_cell_length_b 3.32523900
_cell_length_c 6.06079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | # generated using pymatgen
data_TaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32523900
_cell_length_b 3.32523900
_cell_length_c 6.06079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
-1.0180608244374863e-16,
1.6626195,
5.186455158924
],
[
1.6626195,
0,
0.8743428410760001
],
[
-1.0180608244374863e-16,
1.6626195,
2.237264791326
],
[
1.6626195,
0,
3.8235332086739997
]
] | [
[
3.325239,
0,
2.0361216488749727e-16
],
[
-2.0361216488749727e-16,
3.325239,
2.0361216488749727e-16
],
[
0,
0,
6.060798
]
] | [
73,
73,
46,
46
] | [
1,
1,
1
] | -0.364505 | 0 | 0 | 129 | 129 | [
"Ta",
"Pd"
] |
mp-11249 | mp-11249 | LuAu | # generated using pymatgen
data_LuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53374000
_cell_length_b 3.53374000
_cell_length_c 3.53374000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53374000
_cell_length_b 3.53374000
_cell_length_c 3.53374000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
1.76687,
1.76687,
1.7668700000000002
],
[
0,
0,
0
]
] | [
[
3.53374,
0,
2.163791690009484e-16
],
[
-2.163791690009484e-16,
3.53374,
2.163791690009484e-16
],
[
0,
0,
3.53374
]
] | [
71,
79
] | [
1,
1,
1
] | -0.904524 | 0 | 0 | 221 | 221 | [
"Lu",
"Au"
] |
mp-1071863 | mp-1071863 | PrMgSn | # generated using pymatgen
data_PrMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75930463
_cell_length_b 8.75930463
_cell_length_c 8.75930463
_cell_angle_alpha 149.91280805
_cell_angle_beta 149.91280805
_cell_angle_gamma 43.06940613
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54702400
_cell_length_b 4.54702400
_cell_length_c 16.29572999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7009571058339055,
2.9036448313251646,
1.290211834641568
],
[
1.3730383024905495,
1.4760751148646083,
5.108696838486859
],
[
-0.1585978848996617,
2.1898599730948862,
8.169205640845552
],
[
1.8783998192625657,
4.3797199461897725,
6.989007662409766
],
... | [
[
4.391191178123778,
0,
-1.1801979785626782
],
[
-0.3171957697993234,
4.3797199461897725,
-1.1801979783088958
],
[
0,
0,
8.75930463
]
] | [
59,
59,
12,
12,
50,
50
] | [
1,
1,
1
] | -0.602478 | 0 | 0 | 139 | 139 | [
"Mg",
"Pr",
"Sn"
] |
mp-558572 | mp-558572 | Na2UF6 | # generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15980645
_cell_length_b 6.15980645
_cell_length_c 7.25583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15980645
_cell_length_b 6.15980645
_cell_length_c 7.25583700
_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,
7.026748458399
],
[
-7.992887827300214e-17,
3.55636599896652,
2.7080525084880005
],
[
0,
0,
3.5298413512709996
],
[
3.079902999219302,
1.7781829994832599,
4.505025844071001
],
[
3.079902999219302,
1.7781829994832599,
1.0261857710730... | [
[
6.159805998438603,
0,
1.7449310243059629e-15
],
[
-3.0799029992193026,
5.33454899844978,
3.77179362617986e-16
],
[
0,
0,
7.255837
]
] | [
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11,
11,
11,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.564733 | 0.0218 | 0.013811 | 143 | 143 | [
"F",
"Na",
"U"
] |
mp-680677 | mp-680677 | Sn3Ru2 | # generated using pymatgen
data_Sn3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25345300
_cell_length_b 6.25345300
_cell_length_c 10.03062100
_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_Sn3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25345300
_cell_length_b 6.25345300
_cell_length_c 10.03062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.378254787747,
2.148773999142,
5.858624929954
],
[
2.148773999142,
1.3782547877470002,
9.187306570046001
],
[
2.1487739991419996,
4.875198212253,
4.171996070046001
],
[
4.104679000858001,
1.3782547877470002,
4.171996070046
],
[
1.378254787747,
... | [
[
6.253453,
0,
3.829135600034207e-16
],
[
-3.829135600034207e-16,
6.253453,
3.829135600034207e-16
],
[
0,
0,
10.030621
]
] | [
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.178577 | 0 | 0.001618 | 116 | 116 | [
"Sn",
"Ru"
] |
mp-675770 | mp-675770 | Nd3U2O10 | # generated using pymatgen
data_Nd3U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59987917
_cell_length_b 6.59987917
_cell_length_c 8.51829404
_cell_angle_alpha 52.07441520
_cell_angle_beta 52.07441520
_cell_angle_gamma 49.18963248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd3U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.00219400
_cell_length_b 5.49372000
_cell_length_c 8.51829404
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52915455
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.734136233098432,
1.7878637427902713,
7.45978564511484
],
[
1.2118894976768546,
2.9983024135662917,
4.084789132627201
],
[
4.7232155440000145,
4.208741084342312,
2.9107252590590083
],
[
3.1648577999877823,
5.43622810264187,
6.4747176256460115
],
[
... | [
[
5.033572781744737,
0,
2.200932638919449
],
[
2.423778995353709,
5.996604827132583,
1.3131759164301828
],
[
0,
0,
6.856402348824218
]
] | [
60,
60,
60,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.846564 | 0.2075 | 0 | 12 | 12 | [
"Nd",
"O",
"U"
] |
mp-1206513 | mp-1206513 | CeGeBi2 | # generated using pymatgen
data_CeGeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55803500
_cell_length_b 10.55803500
_cell_length_c 10.55803500
_cell_angle_alpha 154.65159743
_cell_angle_beta 154.65159743
_cell_angle_gamma 36.15320526
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CeGeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63301200
_cell_length_b 4.63301200
_cell_length_c 20.07383401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5101373681813212,
0.5366237644109632,
2.2684200667927548
],
[
3.781383424790229,
3.977713327150167,
6.256585092646929
],
[
1.633065281911843,
1.7178542364630314,
7.2617265209920605
],
[
2.658455511059708,
2.7964828550980982,
1.2632786384476227
],
[... | [
[
4.520121416461323,
0,
-1.016514920711092
],
[
-0.2286006234897721,
4.5143370915611305,
-1.0165149198492238
],
[
0,
0,
10.558035
]
] | [
58,
58,
32,
32,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.386311 | 0 | 0.064233 | 139 | 139 | [
"Bi",
"Ce",
"Ge"
] |
mp-1189385 | mp-1189385 | Nb3B2Ru5 | # generated using pymatgen
data_Nb3B2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48621900
_cell_length_b 9.48621900
_cell_length_c 3.01969300
_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_Nb3B2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48621900
_cell_length_b 9.48621900
_cell_length_c 3.01969300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0196929999999997,
7.814756698419,
6.414571801581002
],
[
-1.0234754787633194e-16,
1.671462301581,
3.0716471984190004
],
[
-1.8808414548268812e-16,
3.071647198419,
7.814756698419
],
[
3.0196929999999997,
6.414571801581001,
1.6714623015810006
],
[
... | [
[
3.019693,
0,
1.8490286834288344e-16
],
[
-5.808633867180403e-16,
9.486219,
5.808633867180403e-16
],
[
0,
0,
9.486219
]
] | [
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.447895 | 0 | 0 | 127 | 127 | [
"B",
"Nb",
"Ru"
] |
mp-972650 | mp-972650 | SmDyRh2 | # generated using pymatgen
data_SmDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90681477
_cell_length_b 4.90681477
_cell_length_c 4.90681477
_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_SmDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93928400
_cell_length_b 6.93928400
_cell_length_c 6.93928400
_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
],
[
2.832950828323132,
2.003198741475334,
4.906814770000001
],
[
1.4164754141615656,
1.0015993707376658,
2.453407385
],
[
4.249426242484698,
3.004798112213,
7.3602221550000015
]
] | [
[
4.249426242484698,
0,
2.4534073850000007
],
[
1.416475414161566,
4.006397482950667,
2.4534073850000007
],
[
0,
0,
4.90681477
]
] | [
62,
66,
45,
45
] | [
1,
1,
1
] | -0.792408 | 0 | 0.013867 | 225 | 225 | [
"Dy",
"Rh",
"Sm"
] |
mp-23214 | mp-23214 | CaCl2 | # generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20803600
_cell_length_b 6.34927100
_cell_length_c 6.50550700
_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_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20803600
_cell_length_b 6.34927100
_cell_length_c 6.50550700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.104018,
3.1746355,
3.2527535000000003
],
[
0,
0,
0
],
[
2.1040179999999995,
4.965701356389999,
1.1392704078680005
],
[
2.104018,
1.38356964361,
5.366236592132
],
[
-2.7910956694894944e-16,
4.55820514361,
4.3920239078679995
],
[
... | [
[
4.208036,
0,
2.576678909048416e-16
],
[
-3.8878072035345573e-16,
6.349271,
3.8878072035345573e-16
],
[
0,
0,
6.505507
]
] | [
20,
20,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.80338 | 5.6173 | 0.000118 | 58 | 58 | [
"Ca",
"Cl"
] |
mp-861884 | mp-861884 | AcGaTe2 | # generated using pymatgen
data_AcGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64658564
_cell_length_b 5.64658564
_cell_length_c 5.64658564
_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_AcGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98547799
_cell_length_b 7.98547799
_cell_length_c 7.98547799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2600577392562755,
2.3052089344877986,
5.64658564
],
[
0,
0,
0
],
[
4.890086608884412,
3.457813401731697,
8.46987846
],
[
1.630028869628138,
1.1526044672439004,
2.8232928200000016
]
] | [
[
4.890086608884412,
0,
2.8232928200000003
],
[
1.6300288696281375,
4.6104178689755955,
2.8232928200000003
],
[
0,
0,
5.64658564
]
] | [
89,
31,
52,
52
] | [
1,
1,
1
] | -1.154095 | 0.8567 | 0 | 225 | 225 | [
"Ac",
"Ga",
"Te"
] |
mp-1226341 | mp-1226341 | Cr4CdCoS8 | # generated using pymatgen
data_Cr4CdCoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16645793
_cell_length_b 7.16645793
_cell_length_c 7.16645793
_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_Cr4CdCoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13490200
_cell_length_b 10.13490200
_cell_length_c 10.13490200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
7.229525429850592,
5.112042067666647,
8.977475597345473
],
[
7.229525429850592,
5.112042067666647,
12.521898192654524
],
[
6.206338760088856,
2.2180331372338298,
10.749686894999998
],
[
4.159965420565384,
5.112042067666646,
10.749686894999998
],
[
... | [
[
6.2063346225324425,
0,
3.583228964999999
],
[
2.0687782075108125,
5.851388397207389,
3.5832289649999987
],
[
0,
0,
7.166457929999999
]
] | [
24,
24,
24,
24,
48,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.893628 | 0 | 0.058639 | 216 | 216 | [
"Cd",
"Co",
"Cr",
"S"
] |
mp-1210257 | mp-1210257 | Na3TiF6 | # generated using pymatgen
data_Na3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87370600
_cell_length_b 5.72602100
_cell_length_c 9.85957983
_cell_angle_alpha 55.26175086
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72602100
_cell_length_b 5.87370600
_cell_length_c 9.85957983
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.73824914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.862757342224874,
2.936853,
-0.03807259707227546
],
[
-4.4964851735345486e-49,
7.343317561708693e-33,
4.051481248776371
],
[
2.9375096619450494,
5.574105878058,
1.9691471677789512
],
[
2.788005022504698,
0.2996001219420008,
6.057670135629238
],
[
... | [
[
5.725514684449748,
0,
-0.07614519414455137
],
[
-3.596607626016302e-16,
5.873706,
3.596607626016302e-16
],
[
0,
0,
8.102962497552742
]
] | [
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11,
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11,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.263484 | 0.021 | 0 | 14 | 14 | [
"F",
"Na",
"Ti"
] |
mp-755113 | mp-755113 | V6O11F | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47920456
_cell_length_b 5.47920456
_cell_length_c 7.23141351
_cell_angle_alpha 71.74156994
_cell_angle_beta 71.74156994
_cell_angle_gamma 71.54261739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89117800
_cell_length_b 6.40575400
_cell_length_c 7.23141351
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.71501201
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.351792046917037,
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8.31711326996303
],
[
2.1936161886475043,
1.7133058762258018,
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],
[
4.208834945518244,
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4.623830504205345
],
[
2.137996264718553,
1.669864392252501,
2.2795616633066498
],
[
... | [
[
5.2033432639555,
0,
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],
[
1.2603318004200126,
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],
[
0,
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]
] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.515247 | 0 | 0.02838 | 8 | 8 | [
"F",
"O",
"V"
] |
mp-795 | mp-795 | LiSi | # generated using pymatgen
data_LiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19283505
_cell_length_b 7.19283505
_cell_length_c 7.19283505
_cell_angle_alpha 99.16318711
_cell_angle_beta 99.16318711
_cell_angle_gamma 132.96145310
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32715800
_cell_length_b 9.32715800
_cell_length_c 5.74071000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
4.889638529238179,
3.6574349614651447,
4.167264871006201
],
[
1.54437161929919,
1.4278223723700403,
1.064520434479531
],
[
4.463430819859866,
5.167474302180127,
8.74298483131743
],
[
3.7500667220012835,
2.9378617130850233,
6.785677176926718
],
[
... | [
[
5.263805624160813,
0,
2.2908735642719145
],
[
2.6319028125485127,
6.595296674550167,
1.1454367823396827
],
[
0,
0,
7.192835050000001
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.162075 | 0 | 0.015967 | 88 | 88 | [
"Li",
"Si"
] |
mp-1112625 | mp-1112625 | Cs2KAsCl6 | # generated using pymatgen
data_Cs2KAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84324114
_cell_length_b 7.84324114
_cell_length_c 7.84324114
_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_Cs2KAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09201799
_cell_length_b 11.09201799
_cell_length_c 11.09201799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2641486917490736,
1.6009948935504195,
3.92162057
],
[
6.792446075247222,
4.80298468065126,
11.764861710000002
],
[
4.528297383498147,
3.2019897871008394,
7.843241140000003
],
[
0,
0,
0
],
[
3.291850311231361,
4.950590005857034,
5.701651... | [
[
6.792446075247221,
0,
3.9216205700000013
],
[
2.264148691749074,
6.4039795742016805,
3.921620570000001
],
[
0,
0,
7.84324114
]
] | [
55,
55,
19,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.850615 | 3.4842 | 0.021537 | 225 | 225 | [
"As",
"Cl",
"Cs",
"K"
] |
mp-1211371 | mp-1211371 | NaCu2H3O10 | # generated using pymatgen
data_NaCu2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21355848
_cell_length_b 6.21355848
_cell_length_c 6.87066560
_cell_angle_alpha 67.01535992
_cell_angle_beta 67.01535992
_cell_angle_gamma 57.02092625
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaCu2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92008000
_cell_length_b 5.93170200
_cell_length_c 6.87066560
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.38326507
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.482925500564104,
2.4456654610145394,
2.2221841451879802
],
[
4.448776501692315,
2.4456654610145394,
2.2221841451879802
],
[
2.9658510011282093,
0.05346224697777781,
1.703878313762609
],
[
-3.995119526282868e-15,
4.8378686750513... | [
[
5.931702002256421,
0,
3.6321199352796364e-16
],
[
-2.9658510011282133,
4.891330922029079,
-2.42629730962404
],
[
0,
0,
6.8706656
]
] | [
11,
29,
29,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.806486 | 0 | 0.022804 | 12 | 12 | [
"Cu",
"H",
"Na",
"O"
] |
mp-1084830 | mp-1084830 | LaGe | # generated using pymatgen
data_LaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30508271
_cell_length_b 7.30508271
_cell_length_c 6.78457100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.39097650
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58857400
_cell_length_b 13.87090200
_cell_length_c 6.78457100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.147218902708131,
1.69614275,
5.231637189400916
],
[
0.2091766908187897,
5.088428250000001,
0.6323248528227721
],
[
3.3738497749672653,
5.088428250000001,
2.8938025197624047
],
[
0.9825458185596553,
1.69614275,
2.9701595224612825
],
[
2.60568218... | [
[
4.356395593526919,
0,
-1.4411206677763118
],
[
1.0910422293439265e-15,
6.784571,
4.1543515793689783e-16
],
[
0,
0,
7.30508271
]
] | [
57,
57,
57,
57,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.851778 | 0 | 0 | 63 | 63 | [
"Ge",
"La"
] |
mp-550454 | mp-550454 | Ba2Mn2As2O | # generated using pymatgen
data_Ba2Mn2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29224104
_cell_length_b 6.53718301
_cell_length_c 7.14345218
_cell_angle_alpha 79.62747549
_cell_angle_beta 107.49735226
_cell_angle_gamma 70.82055560
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2Mn2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.34866449
_cell_length_b 4.29224104
_cell_length_c 7.64835986
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.11055805
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9790440347718953,
4.7183798712038065,
3.101622787391806
],
[
0.49571561311611123,
1.1527625401898456,
1.5730980474330591
],
[
1.7219452272389746,
1.7773955046826406,
5.463977307275514
],
[
-0.24720622586215743,
4.093664711210424,
-0.7893004905534524
... | [
[
4.094208238063574,
0,
-1.2887172105751712
],
[
-2.6194574386803633,
5.871107184750544,
-1.179069694958158
],
[
0,
0,
7.142465407356369
]
] | [
56,
56,
25,
25,
33,
33,
8
] | [
1,
1,
1
] | -1.271042 | 0 | 0.013754 | 12 | 12 | [
"As",
"Ba",
"Mn",
"O"
] |
mp-1223788 | mp-1223788 | HoAlGa | # generated using pymatgen
data_HoAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44680963
_cell_length_b 4.44680963
_cell_length_c 3.54987800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999451
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44680963
_cell_length_b 4.44680963
_cell_length_c 3.54987800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.91467023569434e-16,
1.283683439472249,
2.2234046919992845
],
[
1.774939,
0,
1.086836682515902e-16
],
[
1.774939000000001,
2.567366878944498,
-2.4600143140665126e-7
]
] | [
[
3.549878,
0,
2.173673365031804e-16
],
[
1.4744010707083017e-15,
3.851050318416746,
-2.2234051840021465
],
[
0,
0,
4.44680963
]
] | [
67,
13,
31
] | [
1,
1,
1
] | -0.559418 | 0 | 0.010055 | 187 | 187 | [
"Al",
"Ga",
"Ho"
] |
mp-863250 | mp-863250 | TaMn2Ge | # generated using pymatgen
data_TaMn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21868674
_cell_length_b 4.21868674
_cell_length_c 4.21868674
_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_TaMn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96612400
_cell_length_b 5.96612400
_cell_length_c 5.96612400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.2178299624828526,
0.8611358248037845,
2.1093433700000013
],
[
3.6534898874485564,
2.58340747441135,
6.328030109999999
],
[
2.4356599249657043,
1.7222716496075667,
4.21868674
]
] | [
[
3.653489887448557,
0,
2.1093433700000004
],
[
1.2178299624828521,
3.4445432992151335,
2.10934337
],
[
0,
0,
4.218686739999999
]
] | [
73,
25,
25,
32
] | [
1,
1,
1
] | -0.206569 | 0 | 0.004156 | 225 | 225 | [
"Ge",
"Mn",
"Ta"
] |
mp-13530 | mp-13530 | SmAsO4 | # generated using pymatgen
data_SmAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83651915
_cell_length_b 6.83651915
_cell_length_c 6.83651915
_cell_angle_alpha 135.93768079
_cell_angle_beta 135.93768079
_cell_angle_gamma 64.07669640
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12890400
_cell_length_b 5.12890400
_cell_length_c 11.59054200
_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
],
[
3.3711619675737237,
1.172554217623344,
1.4943524184179713
],
[
1.9879325439434083,
2.3451084352466878,
4.912611993188126
],
[
0.6047031203130928,
3.5176626528700323,
1.49435241795828
],
[
0.6013173133946329,
1.3114596804598764,
... | [
[
4.754391391204039,
0,
-1.9239071563521837
],
[
-0.7785263033172225,
4.690216870493376,
-1.9239071572715654
],
[
0,
0,
6.836519150000001
]
] | [
62,
62,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.800361 | 3.7142 | 0.020281 | 88 | 88 | [
"As",
"O",
"Sm"
] |
mp-1228046 | mp-1228046 | BaFeCuPb2ClO5 | # generated using pymatgen
data_BaFeCuPb2ClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97283400
_cell_length_b 3.97283400
_cell_length_c 11.59392800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_BaFeCuPb2ClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97283400
_cell_length_b 3.97283400
_cell_length_c 11.59392800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.9864169999999999,
1.986417,
5.959835500544
],
[
0,
0,
3.7727569226239996
],
[
0,
0,
7.992204703232
],
[
1.9864169999999999,
1.986417,
9.64980018332
],
[
1.9864169999999999,
1.986417,
1.8675962979520002
],
[
0,
0,
0.07777... | [
[
3.972834,
0,
2.432659220821888e-16
],
[
-2.432659220821888e-16,
3.972834,
2.432659220821888e-16
],
[
0,
0,
11.593928
]
] | [
56,
26,
29,
82,
82,
17,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.760719 | 0 | 0.031806 | 99 | 99 | [
"Ba",
"Cl",
"Cu",
"Fe",
"O",
"Pb"
] |
mp-1216928 | mp-1216928 | Tm4CuGe8 | # generated using pymatgen
data_Tm4CuGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94789800
_cell_length_b 4.03420200
_cell_length_c 16.29403900
_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_Tm4CuGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94789800
_cell_length_b 4.03420200
_cell_length_c 16.29403900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9869745,
0,
1.6062500705810001
],
[
0.9869744999999999,
2.017101,
9.918979947211001
],
[
2.9609235,
2.017101,
6.492229487238001
],
[
2.9609235,
0,
14.552662463992002
],
[
0.9869745,
0,
5.264229238003001
],
[
0.9869745,
0,
... | [
[
3.947898,
0,
2.417390324530119e-16
],
[
-2.470236283206925e-16,
4.034202,
2.470236283206925e-16
],
[
0,
0,
16.294039
]
] | [
69,
69,
69,
69,
29,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.557114 | 0 | 0.022466 | 25 | 25 | [
"Cu",
"Ge",
"Tm"
] |
mp-36262 | mp-36262 | BrO2F | # generated using pymatgen
data_BrO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40075751
_cell_length_b 5.40075751
_cell_length_c 6.69900289
_cell_angle_alpha 65.57328145
_cell_angle_beta 65.57328145
_cell_angle_gamma 59.70399604
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BrO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36830600
_cell_length_b 5.37657600
_cell_length_c 6.69900289
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.47614001
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.271181174348037,
3.3048953658467477,
4.898843924411871
],
[
1.6661203418676973,
1.0343884559727539,
5.996226004207477
],
[
2.836023195313778,
0.03173260457239891,
5.4625371749428995
],
[
5.503179072026126,
1.3497573247404333,
6.9941575152120565
],
... | [
[
4.916575303754064,
0,
2.1759725989908127
],
[
1.9932222753521016,
4.541013819747987,
2.138794083524497
],
[
0,
0,
6.642447952343274
]
] | [
35,
35,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -0.639713 | 2.8995 | 0 | 9 | 9 | [
"Br",
"F",
"O"
] |
mp-1072982 | mp-1072982 | GdGe2 | # generated using pymatgen
data_GdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67576122
_cell_length_b 8.67576122
_cell_length_c 8.67576122
_cell_angle_alpha 153.22439169
_cell_angle_beta 153.22439169
_cell_angle_gamma 38.22792795
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01758600
_cell_length_b 4.01758600
_cell_length_c 16.39491801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8759556221768157,
0.9755331864569443,
3.4076453909755178
],
[
0,
0,
0
],
[
0.521969559824991,
2.620652841434206,
2.1930694584831203
],
[
2.1325820071677413,
2.2570130908505157,
0.28434071301311564
],
[
1.1001287813807754,
3.23254627730746,
... | [
[
3.9084088479637815,
0,
-0.9302352188728826
],
[
-0.22140405518408254,
3.9021327458277777,
-0.9302352194792813
],
[
0,
0,
8.67576122
]
] | [
64,
64,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.55896 | 0 | 0.012451 | 141 | 141 | [
"Gd",
"Ge"
] |
mp-867139 | mp-867139 | LiEr2Tc | # generated using pymatgen
data_LiEr2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89887679
_cell_length_b 4.89887679
_cell_length_c 4.89887679
_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_LiEr2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92805800
_cell_length_b 6.92805800
_cell_length_c 6.92805800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.82836783343331,
1.9999580747105958,
4.898876789999998
],
[
4.242551750149965,
2.999937112065895,
7.348315184999999
],
[
1.4141839167166548,
0.9999790373552984,
2.4494383949999987
],
[
0,
0,
0
]
] | [
[
4.242551750149965,
0,
2.4494383949999996
],
[
1.4141839167166539,
3.9999161494211934,
2.449438394999999
],
[
0,
0,
4.898876789999999
]
] | [
3,
68,
68,
43
] | [
1,
1,
1
] | -0.063896 | 0 | 0.021102 | 225 | 225 | [
"Er",
"Li",
"Tc"
] |
mp-1678 | mp-1678 | PuRh3 | # generated using pymatgen
data_PuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00739400
_cell_length_b 4.00739400
_cell_length_c 4.00739400
_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_PuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00739400
_cell_length_b 4.00739400
_cell_length_c 4.00739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.003697,
0,
2.003697
],
[
-1.226910558755577e-16,
2.003697,
2.003697
],
[
2.003697,
2.003697,
2.453821117511154e-16
]
] | [
[
4.007394,
0,
2.453821117511154e-16
],
[
-2.453821117511154e-16,
4.007394,
2.453821117511154e-16
],
[
0,
0,
4.007394
]
] | [
94,
45,
45,
45
] | [
1,
1,
1
] | -0.117996 | 0 | 0.030736 | 221 | 221 | [
"Pu",
"Rh"
] |
mp-1087538 | mp-1087538 | Sm(SiIr)2 | # generated using pymatgen
data_Sm(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17046000
_cell_length_b 4.17046000
_cell_length_c 9.89471200
_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_Sm(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17046000
_cell_length_b 4.17046000
_cell_length_c 9.89471200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.2768351224930177e-16,
2.08523,
2.5296523857840003
],
[
2.08523,
0,
7.365059614216
],
[
0,
0,
4.947356
],
[
2.08523,
2.08523,
4.947356
],
[
-1.2768351224930177e-16,
2.08523,
8.606153340376
],
[
2.08523,
0,
1.288558659624... | [
[
4.17046,
0,
2.5536702449860355e-16
],
[
-2.5536702449860355e-16,
4.17046,
2.5536702449860355e-16
],
[
0,
0,
9.894712
]
] | [
62,
62,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.029797 | 0 | 0.02122 | 129 | 129 | [
"Ir",
"Si",
"Sm"
] |
mp-1102054 | mp-1102054 | TbNi3 | # generated using pymatgen
data_TbNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95675770
_cell_length_b 4.95675770
_cell_length_c 8.60425718
_cell_angle_alpha 73.25928679
_cell_angle_beta 73.25928679
_cell_angle_gamma 60.00000403
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95675785
_cell_length_b 4.95675785
_cell_length_c 24.34318801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.946598337581079,
3.640534888094477,
6.042763714473772
],
[
0.9586966263121116,
0.5869184897070792,
5.416992913338264
],
[
0,
0,
0
],
[
3.96658682091474,
3.8892571075774316,
4.021249102653872
],
[
2.881393145468603,
1.7640021533153882,
3... | [
[
4.746680695222249,
0,
1.4277497239060184
],
[
2.1586142686709424,
4.227453377801556,
1.4277497239060184
],
[
0,
0,
8.60425718
]
] | [
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.403189 | 0 | 0 | 166 | 166 | [
"Ni",
"Tb"
] |
mp-1215783 | mp-1215783 | Zr10Sn7 | # generated using pymatgen
data_Zr10Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92055203
_cell_length_b 8.72017560
_cell_length_c 8.72113213
_cell_angle_alpha 119.99638024
_cell_angle_beta 90.00622685
_cell_angle_gamma 89.98754503
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr10Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72065332
_cell_length_b 8.72065332
_cell_length_c 5.92055203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9612297867149935,
5.034779903143018,
8.720815093979818
],
[
2.960755852392709,
2.5173899515715084,
4.360568404817882
],
[
0.0005035370822596373,
2.5173899515715084,
4.360246692379085
],
[
0.00097747140454409,
5.034779903143018,
8.72049338154102
],
... | [
[
5.920551995036859,
0,
0.0006434300250333544
],
[
0.0014218029668533587,
7.552169854714526,
4.359609037385447
],
[
0,
0,
8.72113103010036
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.573846 | 0 | 0.005831 | 162 | 162 | [
"Sn",
"Zr"
] |
mp-1106241 | mp-1106241 | BaTbMn2O5 | # generated using pymatgen
data_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63071300
_cell_length_b 5.63071300
_cell_length_c 7.84965800
_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_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63071300
_cell_length_b 5.63071300
_cell_length_c 7.84965800
_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
],
[
2.8153565,
2.8153565,
3.4478173261836955e-16
],
[
0,
0,
3.924829
],
[
2.8153565,
2.8153565,
3.9248290000000003
],
[
-1.7239086630918478e-16,
2.8153565,
2.0141515958780003
],
[
2.8153565,
0,
5.8355064041219995
... | [
[
5.630713,
0,
3.4478173261836955e-16
],
[
-3.4478173261836955e-16,
5.630713,
3.4478173261836955e-16
],
[
0,
0,
7.849658
]
] | [
56,
56,
65,
65,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.794235 | 0.1502 | 0 | 129 | 129 | [
"Ba",
"Mn",
"O",
"Tb"
] |
mp-562100 | mp-562100 | NbS3 | # generated using pymatgen
data_NbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03627400
_cell_length_b 6.81471518
_cell_length_c 9.60749256
_cell_angle_alpha 89.95955168
_cell_angle_beta 83.17267983
_cell_angle_gamma 89.98668227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03627400
_cell_length_b 6.81471518
_cell_length_c 9.60749256
_cell_angle_alpha 89.95955168
_cell_angle_beta 83.17267983
_cell_angle_gamma 89.98668227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | [
[
3.5915853058018907,
5.797290323593644,
6.591774692212598
],
[
3.5789765318709796,
2.7392626446660193,
6.670228219892988
],
[
1.4099954802011663,
1.01742308203329,
3.619228056281281
],
[
1.4226042541320767,
4.075450760960915,
3.5407745286008905
],
[
... | [
[
5.000561463916961,
0,
0.5986992973644379
],
[
0.0010193220860956395,
6.814713405626934,
0.004810891129440437
],
[
0,
0,
9.60749256
]
] | [
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.133074 | 0.3758 | 0.017095 | 2 | 2 | [
"Nb",
"S"
] |
mp-1215712 | mp-1215712 | Zr2CrFe3 | # generated using pymatgen
data_Zr2CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98446175
_cell_length_b 4.98446175
_cell_length_c 8.25263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.79189169
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr2CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92468200
_cell_length_b 8.66758000
_cell_length_c 8.25263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4623409987196707,
1.4352819065628453,
6.689165857164001
],
[
0.00014117421725912956,
2.8889448611021487,
5.654574145024001
],
[
0.00014117421725912956,
2.8889448611021487,
2.5980618549760006
],
[
2.4623409987196707,
1.4352819065628453,
1.56347014283600... | [
[
4.9246819974393405,
0,
1.3950488707519665e-15
],
[
-2.4623409987196725,
4.333789997593016,
3.0521025638049577e-16
],
[
0,
0,
8.252636
]
] | [
40,
40,
40,
40,
24,
24,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.191625 | 0 | 0.026781 | 38 | 38 | [
"Cr",
"Fe",
"Zr"
] |
mp-867916 | mp-867916 | ScGaIr2 | # generated using pymatgen
data_ScGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43310697
_cell_length_b 4.43310697
_cell_length_c 4.43310697
_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_ScGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26936000
_cell_length_b 6.26936000
_cell_length_c 6.26936000
_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
],
[
2.559455502475907,
1.8098083419459334,
4.43310697
],
[
1.2797277512379541,
0.9049041709729659,
2.2165534850000004
],
[
3.8391832537138595,
2.7147125129189016,
6.649660454999999
]
] | [
[
3.839183253713859,
0,
2.2165534850000004
],
[
1.2797277512379528,
3.61961668389187,
2.216553485
],
[
0,
0,
4.433106969999999
]
] | [
21,
31,
77,
77
] | [
1,
1,
1
] | -0.804196 | 0 | 0 | 225 | 225 | [
"Sc",
"Ga",
"Ir"
] |
mp-1105980 | mp-1105980 | LuMn4(CuO4)3 | # generated using pymatgen
data_LuMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38408986
_cell_length_b 6.38408986
_cell_length_c 6.38408986
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_LuMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37171200
_cell_length_b 7.37171200
_cell_length_c 7.37171200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.5047444108619727,
2.606293771440461,
1.0640149764307907
],
[
3.0094888217239455,
5.212587542880922,
-1.0640149771384189
],
[
-1.5047444108619734,
2.606293771440461,
-1.0640149764307911
],
[
-8.881784197001252e-16,
5.21258754288... | [
[
6.018977643447893,
0,
-2.1280299542768355
],
[
-3.0094888217239473,
5.212587542880922,
-2.1280299528615823
],
[
0,
0,
6.38408986
]
] | [
71,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.834557 | 0 | 0.05446 | 204 | 204 | [
"Cu",
"Lu",
"Mn",
"O"
] |
mp-1184339 | mp-1184339 | Eu2ZnRh | # generated using pymatgen
data_Eu2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10579038
_cell_length_b 5.10579038
_cell_length_c 5.10579038
_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_Eu2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22067800
_cell_length_b 7.22067800
_cell_length_c 7.22067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.421744175478203,
3.1266452911527574,
7.658685569999999
],
[
1.4739147251594007,
1.042215097050919,
2.55289519
],
[
0,
0,
0
],
[
2.947829450318802,
2.084430194101839,
5.10579038
]
] | [
[
4.421744175478203,
0,
2.5528951899999996
],
[
1.4739147251594003,
4.168860388203676,
2.5528951899999996
],
[
0,
0,
5.10579038
]
] | [
63,
63,
30,
45
] | [
1,
1,
1
] | -0.310816 | 0 | 0.024939 | 225 | 225 | [
"Eu",
"Rh",
"Zn"
] |
mp-1080433 | mp-1080433 | YbNi | # generated using pymatgen
data_YbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04048500
_cell_length_b 5.38616600
_cell_length_c 7.29228200
_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_YbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04048500
_cell_length_b 5.38616600
_cell_length_c 7.29228200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.0101212499999999,
2.0389385254660004,
4.957774594212
],
[
1.01012125,
0.654144474534,
1.311633594212
],
[
3.0303637500000002,
3.3472274745340003,
2.3345074057880004
],
[
3.03036375,
4.732021525466,
5.980648405788001
],
[
1.0101212499999999,
... | [
[
4.040485,
0,
2.474083511126447e-16
],
[
-3.2980754757881517e-16,
5.386166,
3.2980754757881517e-16
],
[
0,
0,
7.292282
]
] | [
70,
70,
70,
70,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.321265 | 0 | 0.024454 | 62 | 62 | [
"Ni",
"Yb"
] |
mp-28944 | mp-28944 | BiTeCl | # generated using pymatgen
data_BiTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30299253
_cell_length_b 4.30299253
_cell_length_c 14.14164500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30299253
_cell_length_b 4.30299253
_cell_length_c 14.14164500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.151495998337187,
1.242166999077502,
12.211720565205
],
[
2.24259127323361e-17,
2.484333998155004,
5.140898065205002
],
[
2.24259127323361e-17,
2.484333998155004,
10.446376594920002
],
[
2.151495998337187,
1.242166999077502,
3.3755540949200014
],
[
... | [
[
4.302991996674374,
0,
1.2189384266713305e-15
],
[
-2.151495998337188,
3.7265009972325065,
2.6348230143097354e-16
],
[
0,
0,
14.141645
]
] | [
83,
83,
52,
52,
17,
17
] | [
1,
1,
1
] | -0.942315 | 1.5598 | 0 | 186 | 186 | [
"Bi",
"Cl",
"Te"
] |
mp-554151 | mp-554151 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70432632
_cell_length_b 6.70432632
_cell_length_c 6.70432632
_cell_angle_alpha 98.06248768
_cell_angle_beta 98.06248768
_cell_angle_gamma 136.01271663
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79134800
_cell_length_b 8.79134800
_cell_length_c 5.02159000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
4.7487263773246395,
0.9198252830235968,
5.255980526917429
],
[
3.7489307931149805,
3.0950631629904204,
7.226489704363525
],
[
5.388047802793922,
3.1213586271627682,
3.168242871260773
],
[
4.738873973304798,
5.296596507129592,
5.280367173741236
],
[
... | [
[
4.656145900170454,
0,
1.8806040268563942
],
[
2.328072951086439,
6.216421790153189,
0.9403020138325839
],
[
0,
0,
6.70432632
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.262077 | 5.7147 | 0.005102 | 82 | 82 | [
"O",
"Si"
] |
mp-1186868 | mp-1186868 | TbAgAs2 | # generated using pymatgen
data_TbAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97831800
_cell_length_b 4.01292100
_cell_length_c 21.01820100
_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_TbAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97831800
_cell_length_b 4.01292100
_cell_length_c 21.01820100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9945794999999998,
0.9321052381960001,
2.4050286676260004
],
[
2.9837385,
2.9385657381960004,
8.104071832374
],
[
0.9945794999999998,
1.0743552618040002,
12.914129167626001
],
[
2.9837385,
3.080815761804,
18.613172332374003
],
[
2.9837385,
0... | [
[
3.978318,
0,
2.43601720234515e-16
],
[
-2.457205428940598e-16,
4.012921,
2.457205428940598e-16
],
[
0,
0,
21.018201
]
] | [
65,
65,
65,
65,
47,
47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.756163 | 0 | 0.00942 | 62 | 62 | [
"Ag",
"As",
"Tb"
] |
mp-12884 | mp-12884 | Hf5Te4 | # generated using pymatgen
data_Hf5Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84586605
_cell_length_b 7.84586605
_cell_length_c 7.84586605
_cell_angle_alpha 93.33236883
_cell_angle_beta 93.33236883
_cell_angle_gamma 152.09734583
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf5Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76841601
_cell_length_b 10.76841601
_cell_length_c 3.78323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7779498975752355,
5.17131048604382,
8.33004463743047
],
[
3.0826081577926057,
7.173461304381139,
3.2831693108494187
],
[
2.424845610968218,
0.44095867545212486,
5.9308908003882745
],
[
1.7295038711855886,
2.443109493789443,
0.8840154738072242
],
[
... | [
[
3.6716358458844933,
0,
0.9121293741693794
],
[
1.8358179228763303,
7.614419979833264,
0.45606468706831416
],
[
0,
0,
7.84586605
]
] | [
72,
72,
72,
72,
72,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.841941 | 0 | 0 | 87 | 87 | [
"Hf",
"Te"
] |
mp-1102633 | mp-1102633 | TmCoSi | # generated using pymatgen
data_TmCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13156300
_cell_length_b 6.78767500
_cell_length_c 6.94452500
_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_TmCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13156300
_cell_length_b 6.78767500
_cell_length_c 6.94452500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.09867225,
3.4966368378749997,
5.608863673175001
],
[
3.09867225,
0.10279933787500001,
4.807923826825
],
[
1.0328907499999997,
3.291038162125,
1.3356613268250002
],
[
1.0328907499999995,
6.684875662125,
2.1366011731750003
],
[
3.09867225,
2.... | [
[
4.131563,
0,
2.529852701712818e-16
],
[
-4.1562522312012556e-16,
6.787675,
4.1562522312012556e-16
],
[
0,
0,
6.944525
]
] | [
69,
69,
69,
69,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.737948 | 0 | 0 | 62 | 62 | [
"Co",
"Si",
"Tm"
] |
mp-1209305 | mp-1209305 | Rb3Yb(PO4)2 | # generated using pymatgen
data_Rb3Yb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85037356
_cell_length_b 5.85037356
_cell_length_c 7.78545300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999505
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb3Yb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85037356
_cell_length_b 5.85037356
_cell_length_c 7.78545300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.925186998860203,
1.6888573327432674,
2.325187822074001
],
[
5.810443976125216e-16,
3.3777146654865344,
5.460265177926002
],
[
0,
0,
0
],
[
0,
0,
3.8927265
],
[
2.925186998860203,
1.6888573327432674,
5.752819145307002
],
[
5.8104... | [
[
5.8503739977204035,
0,
1.657276072493663e-15
],
[
-2.9251869988602,
5.0665719982298025,
3.582320627035153e-16
],
[
0,
0,
7.785453
]
] | [
37,
37,
37,
70,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.772477 | 0 | 0 | 164 | 164 | [
"O",
"P",
"Rb",
"Yb"
] |
mp-1114429 | mp-1114429 | Rb2LiScCl6 | # generated using pymatgen
data_Rb2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23536832
_cell_length_b 7.23536832
_cell_length_c 7.23536832
_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_Rb2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23235601
_cell_length_b 10.23235601
_cell_length_c 10.23235601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.088670923619046,
1.4769133737581988,
3.617684160000002
],
[
6.266012770857136,
4.430740121274589,
10.85305248
],
[
4.1773418472380905,
2.9538267475163935,
7.235368320000001
],
[
0,
0,
0
],
[
3.1105991237599824,
4.462428774621945,
5.3877... | [
[
6.266012770857135,
0,
3.617684160000001
],
[
2.0886709236190453,
5.907653495032784,
3.6176841600000005
],
[
0,
0,
7.235368319999999
]
] | [
37,
37,
3,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.40086 | 3.728 | 0 | 225 | 225 | [
"Cl",
"Li",
"Rb",
"Sc"
] |
mp-757221 | mp-757221 | CuNi9O10 | # generated using pymatgen
data_CuNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95708555
_cell_length_b 5.14769643
_cell_length_c 6.64529865
_cell_angle_alpha 82.38602626
_cell_angle_beta 77.36816527
_cell_angle_gamma 106.02114464
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CuNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14769643
_cell_length_b 5.95708555
_cell_length_c 6.64529865
_cell_angle_alpha 102.63183473
_cell_angle_beta 97.61397374
_cell_angle_gamma 106.02114464
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.6291276377135133,
4.964732213619833,
1.3492523012792392
],
[
4.182314611485083,
2.7555918696327946,
-1.3273302327152325
],
[
5.101321892346455,
0.0008715863219468713,
-0.681129236264933
],
[
0.5756108228873622,
4.41222371467346,
4.000301598155337
],... | [
[
5.102310503528406,
0,
-0.6820601593836612
],
[
-1.8328774871324383,
5.516369126244259,
-1.3027279187155874
],
[
0,
0,
6.64529865
]
] | [
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.1256 | 0.0406 | 0.064957 | 2 | 2 | [
"Cu",
"Ni",
"O"
] |
mp-973295 | mp-973295 | Mg5Hg | # generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02747479
_cell_length_b 6.02747479
_cell_length_c 6.02747449
_cell_angle_alpha 53.95753956
_cell_angle_beta 53.95753956
_cell_angle_gamma 53.95753687
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46885206
_cell_length_b 5.46885206
_cell_length_c 15.40289035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.368408639241199,
0.7455047250706316,
5.494738194682233
],
[
1.7052832855645597,
2.2634950360415096,
4.6628089562347865
],
[
3.944907875616227,
3.781485347012388,
6.32666743312968
],
[
2.2239822162299414,
1.50738810022206,
1.6586627562529213
],
[
... | [
[
4.873702675780653,
0,
2.481000949682233
],
[
1.8053638578340039,
4.52699007208302,
2.481000949682233
],
[
0,
0,
6.02747449
]
] | [
12,
12,
12,
12,
12,
80
] | [
1,
1,
1
] | -0.08005 | 0 | 0.033153 | 155 | 155 | [
"Hg",
"Mg"
] |
mp-1221670 | mp-1221670 | MnCdHgTe3 | # generated using pymatgen
data_MnCdHgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63190721
_cell_length_b 6.50681439
_cell_length_c 7.99472502
_cell_angle_alpha 114.12365351
_cell_angle_beta 106.83912160
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnCdHgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.27986290
_cell_length_b 4.63190721
_cell_length_c 6.50681439
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.08722738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4237360654082556,
3.905044286255682,
0.01224384261976442
],
[
0.004125005170011025,
0.011208454158176982,
0.013599701379508949
],
[
1.2062423556222506,
1.9657283186107424,
3.979202237308742
],
[
1.6465206992481813,
4.414528046875791,
-2.551663559465949... | [
[
4.43271548250207,
0,
-1.3437253637691062
],
[
-0.8003545503140099,
5.892983258768725,
-2.640229992173836
],
[
0,
0,
7.983244969794355
]
] | [
25,
48,
80,
52,
52,
52
] | [
1,
1,
1
] | -0.44843 | 0.0405 | 0.004111 | 8 | 8 | [
"Cd",
"Hg",
"Mn",
"Te"
] |
mp-1029031 | mp-1029031 | MoW3(SeS)4 | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25559254
_cell_length_b 3.25559254
_cell_length_c 36.94458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001098
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25559254
_cell_length_b 3.25559254
_cell_length_c 36.94458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.204811065614966e-16,
1.8796173333228092,
26.534487617039996
],
[
1.6277959998466234,
0.9398086666614045,
33.475082078065
],
[
1.6277959998466234,
0.9398086666614045,
19.592045926764996
],
[
-1.204811065614966e-16,
1.8796173333228092,
12.651414521155
... | [
[
3.2555919996932463,
0,
9.222341554566829e-16
],
[
-1.6277959998466234,
2.8194259999842135,
1.9934754917195006e-16
],
[
0,
0,
36.944585
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.027205 | 0.7853 | 0.076875 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-971944 | mp-971944 | SrMg3 | # generated using pymatgen
data_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44120931
_cell_length_b 5.44120931
_cell_length_c 5.44120931
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69503200
_cell_length_b 7.69503200
_cell_length_c 7.69503200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
3.141483659845598,
2.221364398863555,
5.441209309999999
],
[
4.7122254897683975,
3.3320465982953333,
8.161813964999999
],
[
1.5707418299227989,
1.1106821994317768,
2.720604654999999
]
] | [
[
4.712225489768397,
0,
2.7206046549999994
],
[
1.5707418299228,
4.442728797727111,
2.7206046549999994
],
[
0,
0,
5.44120931
]
] | [
38,
12,
12,
12
] | [
1,
1,
1
] | -0.015837 | 0 | 0.062024 | 225 | 225 | [
"Mg",
"Sr"
] |
mp-1222361 | mp-1222361 | LiLaTa2O7 | # generated using pymatgen
data_LiLaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88932800
_cell_length_b 3.88932800
_cell_length_c 10.72738733
_cell_angle_alpha 79.55565743
_cell_angle_beta 79.55565743
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiLaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88932800
_cell_length_b 3.88932800
_cell_length_c 20.73773399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8361740137224305,
0.955669706977697,
4.658635116331674
],
[
0,
0,
0
],
[
1.4354361504611473,
1.485068675176234,
7.787128971861522
],
[
2.259484813738991,
2.3376101527345536,
1.5301412604607616
],
[
2.245123371526084,
0.3441825336286029,
... | [
[
3.8248875453447924,
0,
-0.7050585486683261
],
[
-0.12996658114465381,
3.822678827910788,
-0.7050585493504574
],
[
0,
0,
10.727387330341067
]
] | [
3,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.377254 | 2.2515 | 0.070201 | 119 | 119 | [
"La",
"Li",
"O",
"Ta"
] |
mp-13160 | mp-13160 | YZnGe | # generated using pymatgen
data_YZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24290654
_cell_length_b 4.24290654
_cell_length_c 15.79467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24290654
_cell_length_b 4.24290654
_cell_length_c 15.79467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.948667499999998
],
[
0,
0,
11.8460025
],
[
0,
0,
7.897335
],
[
0,
0,
0
],
[
8.32142207326294e-16,
2.4496433360720755,
2.3272024724700016
],
[
8.32142207326294e-16,
2.4496433360720755,
5.570132527529999
],
[
... | [
[
4.242906004501879,
0,
1.2019174503784786e-15
],
[
-2.1214530022509392,
3.6744650041081144,
2.5980309566461855e-16
],
[
0,
0,
15.79467
]
] | [
39,
39,
39,
39,
30,
30,
30,
30,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.685315 | 0 | 0 | 194 | 194 | [
"Y",
"Zn",
"Ge"
] |
mvc-14332 | mvc-14332 | ZnNiF5 | # generated using pymatgen
data_ZnNiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18105674
_cell_length_b 5.18104885
_cell_length_c 7.43302345
_cell_angle_alpha 98.28639684
_cell_angle_beta 108.37666552
_cell_angle_gamma 109.96381193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnNiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48626261
_cell_length_b 5.94613986
_cell_length_c 7.60336017
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.12386271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7498159542309435,
2.518688552692375,
0.16580986280511717
],
[
0.07148005877622338,
2.1521162907066884,
4.877650715808853
],
[
0.016154223543626636,
0.003251982593104811,
7.419489888049595
],
[
0.3518311097972623,
4.669739538756495,
2.151336928543763
... | [
[
4.917292609249441,
0,
-1.6320234621803513
],
[
-2.1111396090852925,
4.672388783196567,
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],
[
0,
0,
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]
] | [
30,
30,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.135329 | 0.1284 | 0.027215 | 15 | 15 | [
"F",
"Ni",
"Zn"
] |
mp-1212844 | mp-1212844 | Er3Co6Sn5 | # generated using pymatgen
data_Er3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31305800
_cell_length_b 8.09040464
_cell_length_c 8.09040464
_cell_angle_alpha 72.77490991
_cell_angle_beta 74.54069308
_cell_angle_gamma 74.54069308
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31305800
_cell_length_b 9.59914600
_cell_length_c 12.29115600
_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
],
[
3.3383079002932137,
2.3987310861267908,
4.109975501352234
],
[
2.3936076696671904,
5.166621097401004,
7.5258735534576795
],
[
2.5576293866064965,
2.3015617026815596,
6.932794981953803
],
[
3.174286183353907,
5.263790480846234,
... | [
[
4.157011606381082,
0,
1.1496624790680805
],
[
1.5749039635793218,
7.565352183527795,
2.395781935741834
],
[
0,
0,
8.09040464
]
] | [
68,
68,
68,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.335906 | 0 | 0.014898 | 71 | 71 | [
"Co",
"Er",
"Sn"
] |
mp-1518724 | mp-1518724 | BaGdCrFeO6 | # generated using pymatgen
data_BaGdCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86190400
_cell_length_b 5.86190400
_cell_length_c 5.86190400
_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_BaGdCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28998414
_cell_length_b 8.28998414
_cell_length_c 8.28998414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6921859261818724,
1.1965561434316414,
2.9309520000000013
],
[
3.384371852363744,
2.3931122868632806,
5.861904000000001
],
[
0,
0,
0
],
[
5.076557778545616,
3.589668430294921,
8.792856
],
[
2.5031180409116685,
3.6393933789117896,
4.33552... | [
[
5.076557778545617,
0,
2.9309519999999996
],
[
1.692185926181871,
4.786224573726561,
2.930951999999999
],
[
0,
0,
5.861904
]
] | [
56,
64,
24,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -5.153569 | 0 | 0 | 216 | 216 | [
"Ba",
"Cr",
"Fe",
"Gd",
"O"
] |
mp-1189515 | mp-1189515 | LuAl3Ni2 | # generated using pymatgen
data_LuAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94162577
_cell_length_b 8.94162577
_cell_length_c 4.02431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999829
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LuAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94162577
_cell_length_b 8.94162577
_cell_length_c 4.02431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.012157000000001,
2.5812250671285275,
4.4708128079630045
],
[
2.012157000000002,
5.162450134257055,
-1.540739929887907e-7
],
[
1.482359624534084e-15,
3.871837600692791,
6.706219211944505
],
[
1.4823596245340841e-15,
3.8718376006... | [
[
4.024314,
0,
2.464181629431941e-16
],
[
2.964719249068168e-15,
7.743675201385582,
-4.470813116110989
],
[
0,
0,
8.94162577
]
] | [
71,
71,
71,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.655538 | 0 | 0 | 191 | 191 | [
"Al",
"Lu",
"Ni"
] |
mp-989643 | mp-989643 | LaCoN3 | # generated using pymatgen
data_LaCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77080117
_cell_length_b 5.77080117
_cell_length_c 7.51158005
_cell_angle_alpha 77.52341970
_cell_angle_beta 77.52341970
_cell_angle_gamma 41.29349826
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80031001
_cell_length_b 4.06963000
_cell_length_c 7.51158005
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.34822333
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.034815001276026,
3.530049306679923,
0.6406278522807378
],
[
6.037222643547506e-16,
1.7242199979204358,
5.624225231222632
],
[
2.034815001276025,
0.4335717944770123,
1.0573161692213315
],
[
8.358406127683212e-16,
4.820697510123345,
5.20753691428204
],... | [
[
4.069630002552051,
0,
2.491929678169702e-16
],
[
-2.034815001276025,
5.254269304600358,
-1.246726966496631
],
[
0,
0,
7.51158005
]
] | [
57,
57,
27,
27,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.781892 | 0.4929 | 0 | 12 | 12 | [
"Co",
"La",
"N"
] |
mp-22172 | mp-22172 | UCr2O6 | # generated using pymatgen
data_UCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10194973
_cell_length_b 5.10194973
_cell_length_c 4.63301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999653
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10194973
_cell_length_b 5.10194973
_cell_length_c 4.63301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.3165080000000002,
1.4728060765018829,
2.550974775802558
],
[
2.316508000000001,
2.9456121530037658,
-1.7839488606900265e-7
],
[
1.222222051912001,
2.926163748763558,
3.412528183813742
],
[
1.2222220519120006,
1.49225448074209,
... | [
[
4.633016,
0,
2.836904107399237e-16
],
[
1.6916217732253556e-15,
4.418418229505648,
-2.550975132592329
],
[
0,
0,
5.10194973
]
] | [
92,
24,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.899558 | 1.0945 | 0.020625 | 162 | 162 | [
"Cr",
"O",
"U"
] |
mp-774910 | mp-774910 | LiSb(TeO4)3 | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11781000
_cell_length_b 5.34960054
_cell_length_c 7.40888323
_cell_angle_alpha 86.70108406
_cell_angle_beta 89.99569250
_cell_angle_gamma 89.97420962
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11781000
_cell_length_b 5.34960054
_cell_length_c 7.40888323
_cell_angle_alpha 86.70108406
_cell_angle_beta 89.99569250
_cell_angle_gamma 89.97420962
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.009169643666389128,
2.3462116833085616,
1.7623396902934805
],
[
5.109551178307104,
0.025918587994892953,
7.3934541787663415
],
[
2.553333507963886,
2.720314162863119,
7.550769088359989
],
[
0.0013602786712895228,
0.009089931334701795,
3.752330657088455... | [
[
5.117809985536964,
0,
0.00038475724986343274
],
[
0.0023848561235177523,
5.340735214278375,
0.3078435008189638
],
[
0,
0,
7.40888323
]
] | [
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.540968 | 1.2182 | 0.029706 | 1 | 1 | [
"Li",
"O",
"Sb",
"Te"
] |
mp-557105 | mp-557105 | K4V2O7 | # generated using pymatgen
data_K4V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13618848
_cell_length_b 6.13618848
_cell_length_c 7.37666666
_cell_angle_alpha 80.25469451
_cell_angle_beta 80.25469451
_cell_angle_gamma 62.25017138
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K4V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50565600
_cell_length_b 6.34369200
_cell_length_c 7.37666666
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.40450602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8118728612462074,
1.732109122839341,
5.842447022237598
],
[
5.956296065372275,
3.669068717634326,
3.611549570882815
],
[
0,
0,
3.68833333
],
[
0,
0,
0
],
[
3.1959625010767314,
1.96870771814129,
2.243053039959798
],
[
5.572206425... | [
[
6.047642858943077,
0,
1.0386649665602068
],
[
2.7205260676754066,
5.401177840473667,
1.0386649665602068
],
[
0,
0,
7.37666666
]
] | [
19,
19,
19,
19,
23,
23,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.377494 | 3.4761 | 0 | 12 | 12 | [
"K",
"O",
"V"
] |
mp-1216085 | mp-1216085 | Y3(ZnAu2)2 | # generated using pymatgen
data_Y3(ZnAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72342000
_cell_length_b 7.85049243
_cell_length_c 7.65155427
_cell_angle_alpha 120.86386105
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y3(ZnAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85049243
_cell_length_b 13.13601465
_cell_length_c 3.72342000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.437266157190236e-16,
3.980357698051644,
2.3787863797822357
],
[
-1.6268838767517155e-16,
2.6569029991086666,
-1.317178935739276
],
[
-6.0264739278208656e-18,
0.0984197881710354,
2.963846098716328
],
[
1.8617099999999998,
4.9180445644962285,
4.97213416... | [
[
3.72342,
0,
2.279937192440619e-16
],
[
-4.1263087489359223e-16,
6.738773582405669,
-3.624252195588556
],
[
0,
0,
7.65155427
]
] | [
39,
39,
39,
30,
30,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.731024 | 0 | 0 | 38 | 38 | [
"Au",
"Y",
"Zn"
] |
mp-1223125 | mp-1223125 | La2Si3 | # generated using pymatgen
data_La2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78974757
_cell_length_b 7.78974757
_cell_length_c 7.78974757
_cell_angle_alpha 150.24401408
_cell_angle_beta 147.77836711
_cell_angle_gamma 44.42732850
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00021600
_cell_length_b 4.32324800
_cell_length_c 14.42319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3275397381864111,
1.5497663674842452,
4.996984349759009
],
[
2.3746507597597892,
0.5155189756467312,
1.1486610823280494
],
[
-0.01793870406174195,
2.235700424199689,
-0.06752296773102007
],
[
2.819855739202522,
3.2918921069313027,
2.8244544701008314
... | [
[
3.866107845532269,
0,
-1.0271018354494499
],
[
-0.31871790301988145,
4.141213605227388,
-1.1996841423802032
],
[
0,
0,
7.789747570000001
]
] | [
57,
57,
14,
14,
14
] | [
1,
1,
1
] | -0.597188 | 0 | 0.057852 | 44 | 44 | [
"La",
"Si"
] |
mp-23281 | mp-23281 | SbI3 | # generated using pymatgen
data_SbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82592367
_cell_length_b 8.82592367
_cell_length_c 8.82592375
_cell_angle_alpha 51.48597671
_cell_angle_beta 51.48597671
_cell_angle_gamma 51.48597928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | # generated using pymatgen
data_SbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66681584
_cell_length_b 7.66681584
_cell_length_c 22.90703318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.951232675215161,
5.306234515776692,
9.988002335984255
],
[
1.604767833415948,
1.0709376539845077,
5.497854780749439
],
[
4.569943745012425,
1.4343089242175007,
4.996035489669723
],
[
4.03254243293159,
5.96618893210877,
6.195216431750423
],
[
7.... | [
[
6.90589491307183,
0,
3.3299666833668455
],
[
2.650105595559279,
6.3771721697612,
3.3299666833668455
],
[
0,
0,
8.82592375
]
] | [
51,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.643452 | 2.2114 | 0 | 148 | 148 | [
"Sb",
"I"
] |
mp-866088 | mp-866088 | Hf2CoTc | # generated using pymatgen
data_Hf2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54258407
_cell_length_b 4.54258407
_cell_length_c 4.54258407
_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_Hf2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42418400
_cell_length_b 6.42418400
_cell_length_c 6.42418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3113310678155043,
0.9272510904329382,
2.271292035000001
],
[
3.9339932034465086,
2.781753271298816,
6.813876105000001
],
[
0,
0,
0
],
[
2.622662135631006,
1.8545021808658773,
4.54258407
]
] | [
[
3.9339932034465086,
0,
2.2712920350000005
],
[
1.3113310678155021,
3.7090043617317545,
2.2712920350000005
],
[
0,
0,
4.54258407
]
] | [
72,
72,
27,
43
] | [
1,
1,
1
] | -0.495256 | 0 | 0 | 225 | 225 | [
"Hf",
"Co",
"Tc"
] |
mp-1569015 | mp-1569015 | ZnNi(GeO3)2 | # generated using pymatgen
data_ZnNi(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25630801
_cell_length_b 6.71039039
_cell_length_c 6.70956434
_cell_angle_alpha 85.67717153
_cell_angle_beta 80.26548082
_cell_angle_gamma 80.25340605
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnNi(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84047880
_cell_length_b 9.12470069
_cell_length_c 5.25630801
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.33998865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.5757056182754363,
1.7373973072221864,
5.303018859295394
],
[
4.6693249939774555,
4.869667752411552,
2.803939811250064
],
[
3.985602534494315,
0.6112738004351688,
6.801549136401352
],
[
2.259689775676351,
5.990824077478427,
1.3026885288929555
],
[
... | [
[
5.180439115122346,
0,
0.8898451946830778
],
[
1.064218219182847,
6.6052948406164536,
0.5057403316768216
],
[
0,
0,
6.71039039
]
] | [
30,
30,
28,
28,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.874394 | 2.2377 | 0.01977 | 15 | 15 | [
"Ge",
"Ni",
"O",
"Zn"
] |
mp-1219753 | mp-1219753 | PrNdSb4 | # generated using pymatgen
data_PrNdSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43125979
_cell_length_b 4.43125979
_cell_length_c 18.27429929
_cell_angle_alpha 89.79152849
_cell_angle_beta 89.79152849
_cell_angle_gamma 90.08437000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNdSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26213199
_cell_length_b 6.27135999
_cell_length_c 18.27429929
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29504120
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6077606169630045,
3.8291549488968557,
11.147714844539752
],
[
3.8300537282717304,
0.6020706177387843,
7.126584445460246
],
[
1.6049476391649091,
2.830485211718615,
2.015036619972264
],
[
2.8328667060698263,
1.6007403549170254,
16.259262670027734
],
... | [
[
4.431230457782505,
0,
0.016123166298857756
],
[
0.0065838874522305395,
4.43122556663564,
-0.01612316629885721
],
[
0,
0,
18.27429929
]
] | [
59,
59,
60,
60,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.928932 | 0 | 0.001385 | 12 | 12 | [
"Nd",
"Pr",
"Sb"
] |
mp-1221225 | mp-1221225 | Na3BrCl2 | # generated using pymatgen
data_Na3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21416985
_cell_length_b 9.21416985
_cell_length_c 9.21416985
_cell_angle_alpha 154.07087393
_cell_angle_beta 154.07087393
_cell_angle_gamma 36.99659889
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13436800
_cell_length_b 4.13436800
_cell_length_c 17.47620401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5570379689127645,
2.6963500935135283,
1.8929156130119975
],
[
0,
0,
0
],
[
1.2584058722477045,
1.3269661352568012,
5.466176779594099
],
[
1.9077219205802343,
2.011658114385164,
-0.927538728696951
],
[
3.1761509637986673,
3.349193501374945,
... | [
[
4.02897886344074,
0,
-0.9275387287979465
],
[
-0.2135350222802714,
4.023316228770329,
-0.9275387285959554
],
[
0,
0,
9.21416985
]
] | [
11,
11,
11,
35,
17,
17
] | [
1,
1,
1
] | -2.012694 | 4.5403 | 0.008599 | 139 | 139 | [
"Br",
"Cl",
"Na"
] |
mp-755287 | mp-755287 | Ca3CdO4 | # generated using pymatgen
data_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89485234
_cell_length_b 5.89485234
_cell_length_c 3.42272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.66215866
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79074000
_cell_length_b 9.63758200
_cell_length_c 3.42272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.422728,
2.7755705216801063,
1.95569570924905
],
[
1.7113639999999999,
2.7755705216801063,
4.90312187924905
],
[
1.711364,
0,
2.94742617
],
[
0,
0,
0
],
[
3.4227279999999998,
4.145486659501583,
0.011477684262349163
],
[
1.7113639... | [
[
3.422728,
0,
2.0958164447760112e-16
],
[
-3.3990935551832915e-16,
5.551141043360213,
-1.9834609215019006
],
[
0,
0,
5.89485234
]
] | [
20,
20,
20,
48,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.835872 | 2.5352 | 0 | 65 | 65 | [
"Ca",
"Cd",
"O"
] |
mp-27055 | mp-27055 | LiVPO5 | # generated using pymatgen
data_LiVPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32735233
_cell_length_b 6.32735233
_cell_length_c 4.59008400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.53468597
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82758800
_cell_length_b 9.06726200
_cell_length_c 4.59008400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08504966643599988,
3.2636351339195997,
6.138783823964318
],
[
4.505034333564,
0.10109379639530172,
3.059837614936988
],
[
2.6591366430479995,
4.753533658357998,
4.608433713125126
],
[
1.930947356952,
1.590992320833699,
1.5294875040977953
],
[
2... | [
[
4.590084,
0,
2.8106158392087396e-16
],
[
-3.872996126170321e-16,
6.325082675048597,
-0.16945991194533938
],
[
0,
0,
6.32735233
]
] | [
3,
3,
23,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.628618 | 2.3513 | 0.037949 | 39 | 39 | [
"Li",
"O",
"P",
"V"
] |
mvc-5634 | mvc-5634 | Ca2CuIrO6 | # generated using pymatgen
data_Ca2CuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63420700
_cell_length_b 5.42089700
_cell_length_c 9.40085613
_cell_angle_alpha 54.93416817
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2CuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42089700
_cell_length_b 5.63420700
_cell_length_c 9.40085613
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06583183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.63019412737287,
3.157787094669,
1.9303021153500022
],
[
0.08024526876196747,
0.34068359466900006,
1.924000834600125
],
[
5.340633523507709,
5.293523405330999,
5.78460506530013
],
[
2.790684664896806,
2.476419905331,
5.778303784550252
],
[
2.710... | [
[
5.4208787922696775,
0,
0.014050058001491322
],
[
-3.4499567841418056e-16,
5.634207,
3.4499567841418056e-16
],
[
0,
0,
7.6945558418987625
]
] | [
20,
20,
20,
20,
29,
29,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.019187 | 0 | 0 | 14 | 14 | [
"Ca",
"Cu",
"Ir",
"O"
] |
mp-19308 | mp-19308 | Li2NiO2 | # generated using pymatgen
data_Li2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12765100
_cell_length_b 3.12765056
_cell_length_c 10.17274700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999408
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12765081
_cell_length_b 3.12765081
_cell_length_c 5.08637350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.933333072320003e-7,
1.805749965904152,
8.350238338468
],
[
1.5638256765989609,
0.9028749829520759,
1.8225086615320003
],
[
1.5638256765989609,
0.9028749829520759,
6.908871988785
],
[
2.933333072320003e-7,
1.805749965904152,
3.2638648384680002
],
[
... | [
[
3.127651059864615,
0,
8.859914368966452e-16
],
[
-1.5638250899323471,
2.7086249488562277,
1.9151336235777135e-16
],
[
0,
0,
10.172747
]
] | [
3,
3,
3,
3,
28,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.72163 | 0 | 0.002563 | 164 | 164 | [
"Li",
"Ni",
"O"
] |
mp-867223 | mp-867223 | LiGa2Ni | # generated using pymatgen
data_LiGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19305977
_cell_length_b 4.19305977
_cell_length_c 4.19305977
_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_LiGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92988199
_cell_length_b 5.92988199
_cell_length_c 5.92988199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4208641869376892,
1.7118094829152997,
4.19305977
],
[
3.6312962804065347,
2.567714224372948,
6.2895896549999994
],
[
1.210432093468845,
0.8559047414576498,
2.0965298850000007
],
[
0,
0,
0
]
] | [
[
3.6312962804065347,
0,
2.0965298850000003
],
[
1.2104320934688448,
3.423618965830596,
2.096529885
],
[
0,
0,
4.193059769999999
]
] | [
3,
31,
31,
28
] | [
1,
1,
1
] | -0.381649 | 0 | 0 | 225 | 225 | [
"Li",
"Ga",
"Ni"
] |
mp-1188310 | mp-1188310 | Tm5Ge3 | # generated using pymatgen
data_Tm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37751268
_cell_length_b 8.37751268
_cell_length_c 6.28353800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37751268
_cell_length_b 8.37751268
_cell_length_c 6.28353800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.283538000000001,
2.418379469118771,
4.188756567504816
],
[
6.283538000000002,
4.836758938237542,
4.550096298397426e-7
],
[
3.141769000000002,
4.836758938237542,
4.550096293956534e-7
],
[
3.141769000000001,
2.418379469118771,
4.188756567504815
],
[
... | [
[
6.283538,
0,
3.8475573495103806e-16
],
[
2.77767958127871e-15,
7.255138407356313,
-4.188755657485556
],
[
0,
0,
8.37751268
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.801886 | 0 | 0 | 193 | 193 | [
"Ge",
"Tm"
] |
mp-632759 | mp-632759 | CuH4(OF)2 | # generated using pymatgen
data_CuH4(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00769232
_cell_length_b 5.00769232
_cell_length_c 3.37746623
_cell_angle_alpha 75.97253016
_cell_angle_beta 75.97253016
_cell_angle_gamma 94.21635718
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CuH4(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81663400
_cell_length_b 7.33767200
_cell_length_c 3.37746623
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.86264185
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.3049123475693936,
1.1011920355861662,
2.024361818551683
],
[
1.8717848414469707,
2.6523926750627105,
0.2907235907681928
],
[
-0.37125691338706585,
3.7089561557298465,
1.7964962406916507
],
[
0.06187059273535689,
2.1577555162533... | [
[
3.2767489303834623,
0,
-0.8186541284457366
],
[
-1.3430934962011343,
4.810148191316013,
-0.36818013231093
],
[
0,
0,
5.00769232
]
] | [
29,
1,
1,
1,
1,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.465658 | 0.2823 | 0.019608 | 12 | 12 | [
"Cu",
"F",
"H",
"O"
] |
mp-754998 | mp-754998 | Ce2SeO2 | # generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84241906
_cell_length_b 6.84241906
_cell_length_c 6.84241906
_cell_angle_alpha 146.46364920
_cell_angle_beta 146.46364920
_cell_angle_gamma 48.15859897
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94807600
_cell_length_b 3.94807600
_cell_length_c 12.49400601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.202232781928785,
1.3168203210268523,
3.9899953310888803
],
[
2.2347704054853708,
2.447771452423157,
0.574383757202184
],
[
0,
0,
0
],
[
2.7493524867359582,
0.9411479433625022,
2.28218954410476
],
[
0.6876507006781971,
2.8234438300875064,
... | [
[
3.780203379764839,
0,
-1.1390199859360124
],
[
-0.3432001923506835,
3.7645917734500087,
-1.1390199857729246
],
[
0,
0,
6.84241906
]
] | [
58,
58,
34,
8,
8
] | [
1,
1,
1
] | -3.313438 | 0 | 0.043088 | 139 | 139 | [
"Ce",
"O",
"Se"
] |
mp-1222683 | mp-1222683 | LaYAl4 | # generated using pymatgen
data_LaYAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67281082
_cell_length_b 5.67281082
_cell_length_c 5.67281082
_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_LaYAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02256600
_cell_length_b 8.02256600
_cell_length_c 8.02256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6375994269944107,
1.1579576596949526,
2.8364054100000007
],
[
0,
0,
0
],
[
1.6377435357439858,
2.894843199100354,
5.67281082
],
[
4.09393142590952,
2.8948431991003543,
7.090891559567369
],
[
4.09393142590952,
2.894843199100354,
4.254730... | [
[
4.912798280983232,
0,
2.8364054100000002
],
[
1.6375994269944105,
4.6318306387798085,
2.83640541
],
[
0,
0,
5.672810819999999
]
] | [
57,
39,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.493546 | 0 | 0.02264 | 216 | 216 | [
"Al",
"La",
"Y"
] |
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