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-983444 | mp-983444 | LiPmZn2 | # generated using pymatgen
data_LiPmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86571066
_cell_length_b 4.86571066
_cell_length_c 4.86571066
_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_LiPmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88115401
_cell_length_b 6.88115401
_cell_length_c 6.88115401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8092193593498322,
1.9864180588367932,
4.8657106599999995
],
[
0,
0,
0
],
[
1.4046096796749157,
0.9932090294183966,
2.4328553299999998
],
[
4.2138290390247475,
2.979627088255191,
7.29856599
]
] | [
[
4.2138290390247475,
0,
2.4328553300000006
],
[
1.4046096796749157,
3.9728361176735882,
2.43285533
],
[
0,
0,
4.8657106599999995
]
] | [
3,
61,
30,
30
] | [
1,
1,
1
] | -0.268435 | 0 | 0 | 225 | 225 | [
"Li",
"Pm",
"Zn"
] |
mp-1226892 | mp-1226892 | Ce2(CoCu)5 | # generated using pymatgen
data_Ce2(CoCu)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10087400
_cell_length_b 4.87938357
_cell_length_c 8.45977383
_cell_angle_alpha 89.99999773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2(CoCu)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10087400
_cell_length_b 4.87938357
_cell_length_c 8.45977383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.9877457966026634e-16,
4.879359173082146,
1.9331520392525414e-7
],
[
-1.4938206124884621e-16,
2.439594197328598,
4.229887011654219
],
[
-2.987718906756045e-16,
4.879315258630016,
2.947563050935894
],
[
-1.4938146369669914e-16,
2.4395844385614582,
7.083... | [
[
4.100874,
0,
2.5110611089033017e-16
],
[
-2.9877607354063406e-16,
4.879383569999996,
1.9331617050610668e-7
],
[
0,
0,
8.45977383
]
] | [
58,
58,
27,
27,
27,
27,
27,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.079019 | 0 | 0.050533 | 47 | 47 | [
"Ce",
"Co",
"Cu"
] |
mp-1104140 | mp-1104140 | Tm(Ni2P)2 | # generated using pymatgen
data_Tm(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58686300
_cell_length_b 7.02089900
_cell_length_c 7.02089900
_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_Tm(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02089900
_cell_length_b 7.02089900
_cell_length_c 3.58686300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.1495303718717133e-16,
3.5104495,
3.5104495
],
[
1.7934315,
0,
1.0981600729825183e-16
],
[
1.7934315,
1.1467796008620001,
4.112997093978
],
[
1.7934314999999996,
5.874119399138,
2.9079019060220004
],
[
-1.4473303881101495e-16,
2.36366989913... | [
[
3.586863,
0,
2.1963201459650365e-16
],
[
-4.2990607437434267e-16,
7.020899,
4.2990607437434267e-16
],
[
0,
0,
7.020899
]
] | [
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.837078 | 0 | 0 | 136 | 136 | [
"Ni",
"P",
"Tm"
] |
mp-1114392 | mp-1114392 | Rb2InSbI6 | # generated using pymatgen
data_Rb2InSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84374774
_cell_length_b 8.84374774
_cell_length_c 8.84374774
_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_Rb2InSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50694800
_cell_length_b 12.50694800
_cell_length_c 12.50694800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.552970069167071,
1.805222448074324,
4.421873869999996
],
[
7.658910207501215,
5.415667344222975,
13.265621609999997
],
[
5.105940138334144,
3.610444896148649,
8.843747739999996
],
[
0,
0,
0
],
[
3.794739816750072,
5.464762173920804,
6.5... | [
[
7.658910207501216,
0,
4.421873870000001
],
[
2.55297006916707,
7.220889792297302,
4.42187387
],
[
0,
0,
8.843747739999998
]
] | [
37,
37,
49,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.049904 | 0.5548 | 0.06578 | 225 | 225 | [
"I",
"In",
"Rb",
"Sb"
] |
mp-1218087 | mp-1218087 | Ta3Mn8Al | # generated using pymatgen
data_Ta3Mn8Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77157511
_cell_length_b 4.77157511
_cell_length_c 7.87483900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998761
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta3Mn8Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77157511
_cell_length_b 4.77157511
_cell_length_c 7.87483900
_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,
3.477261157874
],
[
0,
0,
0.5111164252949999
],
[
1.3893757258461995e-15,
2.754870002244429,
7.282973975599001
],
[
2.385788001797837,
1.3774350011222147,
3.951042971470001
],
[
2.385788001797837,
1.3774350011222147,
0.0474065307800... | [
[
4.771576003595673,
0,
1.351677472572749e-15
],
[
-2.385788001797835,
4.132305003366644,
2.9217470926763397e-16
],
[
0,
0,
7.874839
]
] | [
73,
73,
73,
25,
25,
25,
25,
25,
25,
25,
25,
13
] | [
1,
1,
1
] | -0.242315 | 0 | 0 | 156 | 156 | [
"Al",
"Mn",
"Ta"
] |
mp-1519405 | mp-1519405 | BaSrYWO6 | # generated using pymatgen
data_BaSrYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99072996
_cell_length_b 5.96507338
_cell_length_c 8.41460586
_cell_angle_alpha 89.89173285
_cell_angle_beta 89.42192160
_cell_angle_gamma 89.66026140
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSrYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96507338
_cell_length_b 5.99072996
_cell_length_c 8.41460586
_cell_angle_alpha 89.42192160
_cell_angle_beta 89.89173285
_cell_angle_gamma 89.66026140
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.848017297007914,
0.031871799219846536,
6.333927288217105
],
[
0.15245345257839293,
5.9584486037171915,
2.1523919506839473
],
[
2.8712141061589094,
2.975864241289783,
6.3327281846377765
],
[
3.1292566434273987,
3.0144561616472556,
2.153591054263277
],... | [
[
5.965062730387388,
0,
0.011271704749413067
],
[
0.03540801919891838,
5.990320402937038,
0.06044167415163932
],
[
0,
0,
8.41460586
]
] | [
56,
56,
38,
38,
39,
39,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.132372 | 2.0381 | 0.012963 | 2 | 2 | [
"Ba",
"O",
"Sr",
"W",
"Y"
] |
mp-14005 | mp-14005 | KRuO4 | # generated using pymatgen
data_KRuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71239545
_cell_length_b 7.71239545
_cell_length_c 7.71239545
_cell_angle_alpha 136.11989259
_cell_angle_beta 136.11989259
_cell_angle_gamma 63.79503380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KRuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76326200
_cell_length_b 5.76326200
_cell_length_c 13.09556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6859179412274357,
3.956265065493064,
1.7028337602788564
],
[
2.2392317543181393,
2.637510043662043,
-2.153363964960482
],
[
3.7925455674088426,
1.3187550218310216,
1.7028337598001801
],
[
0,
0,
0
],
[
3.3797205528512233,
5.007639869137802,
... | [
[
5.3458593804995465,
0,
-2.1533639654391576
],
[
-0.8673958718632679,
5.275020087324085,
-2.1533639644818052
],
[
0,
0,
7.71239545
]
] | [
19,
19,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.580592 | 0 | 0 | 88 | 88 | [
"K",
"O",
"Ru"
] |
mp-1018821 | mp-1018821 | NdTlZn | # generated using pymatgen
data_NdTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78958141
_cell_length_b 4.78958141
_cell_length_c 7.65006900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999180
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78958141
_cell_length_b 4.78958141
_cell_length_c 7.65006900
_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,
3.8250345
],
[
0,
0,
0
],
[
2.3947910018174334,
1.3826330010620178,
5.7375517500000015
],
[
1.1248332266295748e-15,
2.765266002124035,
1.9125172500000007
],
[
2.3947910018174334,
1.3826330010620178,
1.9125172500000012
],
[
1... | [
[
4.789582003634867,
0,
1.3567781572534043e-15
],
[
-2.394791001817432,
4.147899003186053,
2.9327727715060833e-16
],
[
0,
0,
7.650069
]
] | [
60,
60,
81,
81,
30,
30
] | [
1,
1,
1
] | -0.339995 | 0 | 0.023527 | 194 | 194 | [
"Nd",
"Tl",
"Zn"
] |
mp-1178362 | mp-1178362 | DyClO | # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74467988
_cell_length_b 9.74467988
_cell_length_c 9.74467979
_cell_angle_alpha 22.59843310
_cell_angle_beta 22.59843310
_cell_angle_gamma 22.59843567
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81860378
_cell_length_b 3.81860378
_cell_length_c 28.47602265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2019730616134277,
0.7124324172936316,
3.7289636830868416
],
[
4.340163621114858,
2.5724979692058985,
7.512094813994393
],
[
2.1548492478849504,
1.277220353435655,
8.70462426232923
],
[
3.3872874348433353,
2.007710033063875,
2.5364342347520084
],
[
... | [
[
3.744588868002965,
0,
0.7481893535406192
],
[
1.7975478147253205,
3.2849303864995303,
0.7481893535406192
],
[
0,
0,
9.74467979
]
] | [
66,
66,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.554998 | 4.5466 | 0 | 166 | 166 | [
"Cl",
"Dy",
"O"
] |
mp-1519728 | mp-1519728 | KSrPrWO6 | # generated using pymatgen
data_KSrPrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07968503
_cell_length_b 6.07968503
_cell_length_c 6.07968503
_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_KSrPrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59797302
_cell_length_b 8.59797302
_cell_length_c 8.59797302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.265161682987958,
3.7230315300843597,
9.119527545000002
],
[
1.7550538943293186,
1.2410105100281188,
3.039842515
],
[
0,
0,
0
],
[
3.5101077886586394,
2.4820210200562394,
6.079685030000002
],
[
2.7128612889521047,
3.609497832495697,
4.69... | [
[
5.265161682987957,
0,
3.039842515000001
],
[
1.7550538943293192,
4.96404204011248,
3.039842515000001
],
[
0,
0,
6.07968503
]
] | [
19,
38,
59,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.836644 | 2.8602 | 0.053851 | 216 | 216 | [
"K",
"O",
"Pr",
"Sr",
"W"
] |
mp-1103966 | mp-1103966 | Cd(Mo3Se4)2 | # generated using pymatgen
data_Cd(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83078904
_cell_length_b 6.83078904
_cell_length_c 6.83078917
_cell_angle_alpha 91.51072980
_cell_angle_beta 91.51072980
_cell_angle_gamma 91.51073579
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cd(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78670780
_cell_length_b 9.78670780
_cell_length_c 11.51512791
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
3.887369170351875,
3.0471480360809258,
5.046492682801137
],
[
5.122268903927573,
3.9684548751588005,
2.8066997180092015
],
[
2.9066533758788857,
5.227849078575406,
3.7529718279270567
],
[
2.756144697648777,
3.7787628126719586,
... | [
[
6.8284146937999886,
0,
-0.18008797428071188
],
[
-0.18490082579933587,
6.8259108487528835,
-0.18008797428071188
],
[
0,
0,
6.83078917
]
] | [
48,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.738585 | 0 | 0.066901 | 148 | 148 | [
"Cd",
"Mo",
"Se"
] |
mp-20284 | mp-20284 | PdF2 | # generated using pymatgen
data_PdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36994700
_cell_length_b 5.36994700
_cell_length_c 5.36994700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | # generated using pymatgen
data_PdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36994700
_cell_length_b 5.36994700
_cell_length_c 5.36994700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | [
[
-1.644072101285233e-16,
2.6849735,
2.6849735
],
[
2.6849735,
2.6849735,
3.288144202570466e-16
],
[
2.6849735,
0,
2.6849735
],
[
0,
0,
0
],
[
1.8409628201689998,
0.844010679831,
4.525936320169
],
[
0.8440106798309998,
4.5259363... | [
[
5.369947,
0,
3.288144202570466e-16
],
[
-3.288144202570466e-16,
5.369947,
3.288144202570466e-16
],
[
0,
0,
5.369947
]
] | [
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.361041 | 0 | 0.040927 | 205 | 205 | [
"Pd",
"F"
] |
mp-31183 | mp-31183 | ErAl4Ni | # generated using pymatgen
data_ErAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94166063
_cell_length_b 7.94166063
_cell_length_c 6.51524900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.17583137
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08736000
_cell_length_b 15.34840000
_cell_length_c 6.51524900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.46764114315134775,
4.8864367500000006,
1.7560340470837685
],
[
3.482064033001722,
1.62881225,
5.13379922982226
],
[
3.6546937971358453,
4.8864367500000006,
5.782039334011402
],
[
2.7185939218616864,
2.9240893579430005,
2.2669011206051395
],
[
0... | [
[
3.949705176153069,
0,
-1.0518273530939728
],
[
1.0477319485183054e-15,
6.515249,
3.9894394167489967e-16
],
[
0,
0,
7.94166063
]
] | [
68,
68,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.542177 | 0 | 0 | 63 | 63 | [
"Al",
"Er",
"Ni"
] |
mp-755007 | mp-755007 | CeOF | # generated using pymatgen
data_CeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07005654
_cell_length_b 7.07005654
_cell_length_c 7.07005734
_cell_angle_alpha 32.77421267
_cell_angle_beta 32.77421267
_cell_angle_gamma 32.77421736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98928783
_cell_length_b 3.98928783
_cell_length_c 20.05313138
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.338466119464562,
0.8173513690579945,
2.518557607353325
],
[
4.236896358935566,
2.5873146799697584,
6.802461309577732
],
[
0.6812591165981899,
0.41601954919675005,
4.753412456750962
],
[
4.894103361801937,
2.988646499831002,
4.5676064601800945
],
[
... | [
[
3.8272325643659704,
0,
1.1254807884655296
],
[
1.7481299140341577,
3.4046660490277527,
1.1254807884655296
],
[
0,
0,
7.07005734
]
] | [
58,
58,
8,
8,
9,
9
] | [
1,
1,
1
] | -4.08482 | 0 | 0 | 166 | 166 | [
"Ce",
"F",
"O"
] |
mp-755364 | mp-755364 | NdSeO | # generated using pymatgen
data_NdSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37698129
_cell_length_b 7.37698129
_cell_length_c 5.99863600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.99489216
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00157800
_cell_length_b 13.47814799
_cell_length_c 5.99863600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.998636000000002,
3.659644656362096,
0.8417292407743996
],
[
2.999318000000002,
4.564263599270695,
2.87329293904109
],
[
2.9993180000000006,
0.9183419044845001,
2.06238227750257
],
[
6.979330839698566e-16,
1.822960847393099,
4.09394597576926
],
[
... | [
[
5.998636,
0,
3.6731051883250415e-16
],
[
2.0990531820241755e-15,
5.482605503755194,
-2.4413060734563405
],
[
0,
0,
7.37698129
]
] | [
60,
60,
60,
60,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.874361 | 0.3135 | 0 | 64 | 64 | [
"Nd",
"O",
"Se"
] |
mp-1214613 | mp-1214613 | Ba2YCu3O8 | # generated using pymatgen
data_Ba2YCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93240600
_cell_length_b 3.93240600
_cell_length_c 11.57396200
_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_Ba2YCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93240600
_cell_length_b 3.93240600
_cell_length_c 11.57396200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9662029999999997,
1.966203,
1.9527009988300004
],
[
1.9662029999999997,
1.966203,
9.621261001170001
],
[
1.9662029999999997,
1.966203,
5.786981
],
[
0,
0,
0
],
[
0,
0,
4.00597972744
],
[
0,
0,
7.56798227256
],
[
... | [
[
3.932406,
0,
2.407904210423923e-16
],
[
-2.407904210423923e-16,
3.932406,
2.407904210423923e-16
],
[
0,
0,
11.573962
]
] | [
56,
56,
39,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.052369 | 0 | 0.064845 | 123 | 123 | [
"Ba",
"Cu",
"O",
"Y"
] |
mvc-13792 | mvc-13792 | Ca2WN2 | # generated using pymatgen
data_Ca2WN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09621770
_cell_length_b 6.09621770
_cell_length_c 6.60970896
_cell_angle_alpha 65.64840934
_cell_angle_beta 65.64840934
_cell_angle_gamma 50.21017064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2WN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04062999
_cell_length_b 5.17300400
_cell_length_c 6.60970896
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.08754399
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.586501998202821,
1.7490403041790012,
3.2648148773109824
],
[
-6.671375880062743e-16,
3.1657613778274545,
0.8312111103091222
],
[
-5.162595382528812e-16,
0.24737179825874803,
4.9471467840018555
],
[
2.5865019982028223,
4.667429883747706,
-0.851120796381... | [
[
5.173003996405643,
0,
3.167551393087318e-16
],
[
-2.5865019982028206,
4.9148016820064555,
-2.5136829723798946
],
[
0,
0,
6.60970896
]
] | [
20,
20,
20,
20,
74,
74,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.846311 | 0 | 0 | 12 | 12 | [
"Ca",
"N",
"W"
] |
mp-27226 | mp-27226 | MgCu2O3 | # generated using pymatgen
data_MgCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23389500
_cell_length_b 4.06185900
_cell_length_c 9.45429000
_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_MgCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23389500
_cell_length_b 4.06185900
_cell_length_c 9.45429000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.99901279088,
2.0309295,
4.727145
],
[
1.2348822091199998,
0,
7.561472723614101e-17
],
[
2.70830944902,
2.0309295,
7.905781295190001
],
[
2.70830944902,
2.0309295,
1.5485087048100001
],
[
0.52558555098,
0,
6.27565370481
],
[
0.52... | [
[
3.233895,
0,
1.9801895802643149e-16
],
[
-2.4871713114689346e-16,
4.061859,
2.4871713114689346e-16
],
[
0,
0,
9.45429
]
] | [
12,
12,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.59381 | 0 | 0.052509 | 59 | 59 | [
"Mg",
"Cu",
"O"
] |
mp-865798 | mp-865798 | GaCu3 | # generated using pymatgen
data_GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22173238
_cell_length_b 5.22173238
_cell_length_c 4.23146500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22173238
_cell_length_b 5.22173238
_cell_length_c 4.23146500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0578662500000011,
3.014768449714686,
2.520384808101067e-7
],
[
3.1735987500000005,
1.507384224857343,
2.61086631601924
],
[
3.1735987500000014,
3.774414729831544,
-1.3157457009046223
],
[
3.1735987500000005,
1.4954758894809699,
1.250236883257468e-7
]... | [
[
4.231465,
0,
2.5910250339770276e-16
],
[
1.7313372181635257e-15,
4.522152674572029,
-2.610865811942278
],
[
0,
0,
5.22173238
]
] | [
31,
31,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.093004 | 0 | 0.001682 | 194 | 194 | [
"Ga",
"Cu"
] |
mp-1207268 | mp-1207268 | Ba2PuPbO6 | # generated using pymatgen
data_Ba2PuPbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32367716
_cell_length_b 6.32367716
_cell_length_c 6.32367716
_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_Ba2PuPbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94303000
_cell_length_b 8.94303000
_cell_length_c 8.94303000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8254883552971422,
1.2908151950076896,
3.1618385800000004
],
[
5.476465065891432,
3.872445585023064,
9.48551574
],
[
0,
0,
0
],
[
3.6509767105942883,
2.581630390015377,
6.323677160000001
],
[
5.619145235741455,
3.9733357006648653,
6.3236... | [
[
5.476465065891432,
0,
3.161838580000001
],
[
1.825488355297144,
5.163260780030751,
3.1618385800000004
],
[
0,
0,
6.323677159999999
]
] | [
56,
56,
94,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.789595 | 0.438 | 0 | 225 | 225 | [
"Ba",
"O",
"Pb",
"Pu"
] |
mp-754549 | mp-754549 | Na2CuO2 | # generated using pymatgen
data_Na2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38667297
_cell_length_b 5.38667297
_cell_length_c 8.24148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.22253284
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94942000
_cell_length_b 10.36175200
_cell_length_c 8.24148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4747099993551447,
3.6557193597441673,
5.506309867806
],
[
1.4747099993551456,
1.1032986289659257,
6.993222288954
],
[
2.4311057453642304e-16,
1.5251566379545405,
1.385566867806
],
[
9.419438361320107e-17,
4.077577368732781,
2.872479288954001
],
[
... | [
[
2.9494199987102907,
0,
8.355026864097003e-16
],
[
-1.4747099993551456,
5.180875997698707,
3.298385905382033e-16
],
[
0,
0,
8.241486
]
] | [
11,
11,
11,
11,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.337445 | 0 | 0.048683 | 36 | 36 | [
"Cu",
"Na",
"O"
] |
mp-1095468 | mp-1095468 | Dy3Sc2S7 | # generated using pymatgen
data_Dy3Sc2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48388864
_cell_length_b 6.48388864
_cell_length_c 11.36785848
_cell_angle_alpha 75.63041001
_cell_angle_beta 75.63041001
_cell_angle_gamma 33.50766855
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy3Sc2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.41732201
_cell_length_b 3.73809600
_cell_length_c 11.36785848
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.02125235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.8690480013142228,
2.3540497555934476,
8.444419259065265
],
[
-3.1547901788006656e-16,
3.6424597983547606,
1.3142951521477804
],
[
1.8690480013142237,
4.664684782016311,
5.233291791693188
],
[
-5.119366809616252e-16,
1.331824771... | [
[
3.7380960026284447,
0,
2.2889236522622206e-16
],
[
-1.8690480013142208,
5.996509553948208,
-1.6091440687869538
],
[
0,
0,
11.36785848
]
] | [
66,
66,
66,
21,
21,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.306631 | 0 | 0 | 12 | 12 | [
"Dy",
"S",
"Sc"
] |
mp-765701 | mp-765701 | Li4V3FeO8 | # generated using pymatgen
data_Li4V3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99101224
_cell_length_b 5.99101224
_cell_length_c 5.99101173
_cell_angle_alpha 60.00794451
_cell_angle_beta 60.00794451
_cell_angle_gamma 60.00794856
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li4V3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99173169
_cell_length_b 5.99173169
_cell_length_c 14.67404131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
2.995505865
],
[
4.3237093664652555,
4.892130618912063,
10.483191754662585
],
[
0.8646586595312542,
2.4460653094560314,
1.497393341554195
],
[
3.4590507069340006,
2.446065309456031,
5.990292548108389
],
[
4.3237093664652555,
4.892130618... | [
[
5.188784094805493,
0,
2.99478668310839
],
[
1.7293173190625084,
4.892130618912063,
2.99478668310839
],
[
0,
0,
5.99101173
]
] | [
3,
3,
3,
3,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.331084 | 1.5137 | 0.038406 | 166 | 166 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1112534 | mp-1112534 | Cs2NaScBr6 | # generated using pymatgen
data_Cs2NaScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97263744
_cell_length_b 7.97263744
_cell_length_c 7.97263744
_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_Cs2NaScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27501200
_cell_length_b 11.27501200
_cell_length_c 11.27501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3015021860676437,
1.627407802684093,
3.98631872
],
[
6.904506558202932,
4.882223408052283,
11.958956159999998
],
[
4.603004372135288,
3.254815605368189,
7.972637439999998
],
[
0,
0,
0
],
[
3.3916317115204424,
4.967955251097681,
5.874478... | [
[
6.904506558202933,
0,
3.986318719999999
],
[
2.301502186067643,
6.509631210736378,
3.9863187199999985
],
[
0,
0,
7.972637439999999
]
] | [
55,
55,
11,
21,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.09509 | 3.1426 | 0 | 225 | 225 | [
"Br",
"Cs",
"Na",
"Sc"
] |
mp-10244 | mp-10244 | Zr3(CuSi)4 | # generated using pymatgen
data_Zr3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56948591
_cell_length_b 7.56948591
_cell_length_c 7.56948591
_cell_angle_alpha 149.78347622
_cell_angle_beta 129.84793294
_cell_angle_gamma 59.67648641
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zr3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94587800
_cell_length_b 6.41620800
_cell_length_c 13.13205199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.3821539417223716,
0.7163692103175037,
1.4155138913403984
],
[
2.6931851888574485,
5.048528188104432,
2.4061826114291622
],
[
-0.36707490944783916,
2.882448699210968,
-1.3596605349324427
],
[
2.2001413460403,
2.7536263019458316,
0.5799279726458862
],
... | [
[
3.8094889494754973,
0,
-1.028468337365556
],
[
-0.7341498188956783,
5.764897398421936,
-2.7193210698648853
],
[
0,
0,
7.56948591
]
] | [
40,
40,
40,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.55822 | 0 | 0 | 71 | 71 | [
"Zr",
"Cu",
"Si"
] |
mp-1218975 | mp-1218975 | SmYS2 | # generated using pymatgen
data_SmYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95775978
_cell_length_b 6.95775978
_cell_length_c 6.95775961
_cell_angle_alpha 32.81902191
_cell_angle_beta 32.81902191
_cell_angle_gamma 32.81902215
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93114396
_cell_length_b 3.93114396
_cell_length_c 19.73150033
_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
],
[
2.7464994640045375,
1.6774495521070807,
4.589430545174679
],
[
1.354035221752093,
0.8269893389869993,
2.3599605889564175
],
[
4.138963706256982,
2.5279097652271623,
6.818900501392938
]
] | [
[
3.7710170496593793,
0,
1.1105507401746773
],
[
1.7219818783496954,
3.354899104214162,
1.1105507401746773
],
[
0,
0,
6.95775961
]
] | [
62,
39,
16,
16
] | [
1,
1,
1
] | -2.259478 | 0 | 0.000385 | 166 | 166 | [
"S",
"Sm",
"Y"
] |
mp-1720 | mp-1720 | SmRu2 | # generated using pymatgen
data_SmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39783114
_cell_length_b 5.39783114
_cell_length_c 5.39783114
_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_SmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63368601
_cell_length_b 7.63368601
_cell_length_c 7.63368601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.1164392617191434,
2.203655335117604,
5.397831139999998
],
[
1.5582196308595715,
1.1018276675588015,
2.6989155699999983
],
[
3.1164392617191434,
3.8563968364558083,
8.09674671
],
[
5.453768708008501,
3.856396836455808,
6.747288924999999
],
[
5.4... | [
[
4.674658892578717,
0,
2.6989155700000005
],
[
1.558219630859571,
4.407310670235209,
2.69891557
],
[
0,
0,
5.397831139999999
]
] | [
62,
62,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.199186 | 0 | 0.021029 | 227 | 227 | [
"Sm",
"Ru"
] |
mp-1147648 | mp-1147648 | Sr2CoSeO2 | # generated using pymatgen
data_Sr2CoSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04131000
_cell_length_b 4.04131000
_cell_length_c 6.94243500
_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_Sr2CoSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04131000
_cell_length_b 4.04131000
_cell_length_c 6.94243500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.020655,
2.020655,
5.134611041129999
],
[
2.020655,
2.020655,
1.8078239588700002
],
[
0,
0,
3.4712175
],
[
0,
0,
0
],
[
-1.2372943389655475e-16,
2.020655,
3.4712175
],
[
2.020655,
0,
3.4712175
]
] | [
[
4.04131,
0,
2.474588677931095e-16
],
[
-2.474588677931095e-16,
4.04131,
2.474588677931095e-16
],
[
0,
0,
6.942435
]
] | [
38,
38,
27,
34,
8,
8
] | [
1,
1,
1
] | -2.144527 | 0.3423 | 0.078424 | 123 | 123 | [
"Co",
"O",
"Se",
"Sr"
] |
mp-754475 | mp-754475 | Tm2SeO2 | # generated using pymatgen
data_Tm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54944880
_cell_length_b 6.54944880
_cell_length_c 6.54944880
_cell_angle_alpha 146.46606267
_cell_angle_beta 146.46606267
_cell_angle_gamma 48.15501947
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77876800
_cell_length_b 3.77876800
_cell_length_c 11.95922000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1643020719809876,
2.3705535310909682,
0.6340299391444212
],
[
1.1253807580600632,
1.2326261497311684,
3.735222016198168
],
[
0,
0,
0
],
[
0.6582034561397992,
2.7023847606166025,
2.1846259777977535
],
[
2.631479373901252,
0.9007949202055342,... | [
[
3.6181173327819773,
0,
-1.0900984225816241
],
[
-0.3284345027409268,
3.603179680822137,
-1.0900984220757874
],
[
0,
0,
6.5494488
]
] | [
69,
69,
34,
8,
8
] | [
1,
1,
1
] | -3.476105 | 2.0025 | 0.045072 | 139 | 139 | [
"Tm",
"Se",
"O"
] |
mp-1025458 | mp-1025458 | SmAl2Ni | # generated using pymatgen
data_SmAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74539175
_cell_length_b 5.74539175
_cell_length_c 6.92258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.30889682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08899600
_cell_length_b 10.73863200
_cell_length_c 6.92258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.623368613331873e-16,
4.762110790792008,
5.191939500000001
],
[
2.044497999525315,
0.6072052076294904,
1.7306465000000006
],
[
2.0473832259921539e-16,
1.7831283658117871,
6.533792802482001
],
[
2.044497999525316,
3.5861876326097115,
0.3887931975180002
... | [
[
4.08899599905063,
0,
1.1583182942474154e-15
],
[
-2.044497999525314,
5.369315998421498,
3.518037808242555e-16
],
[
0,
0,
6.922586
]
] | [
62,
62,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.604475 | 0 | 0 | 63 | 63 | [
"Al",
"Ni",
"Sm"
] |
mp-11852 | mp-11852 | NdCu2 | # generated using pymatgen
data_NdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53661379
_cell_length_b 5.53661379
_cell_length_c 5.53661379
_cell_angle_alpha 133.69690447
_cell_angle_beta 100.71717381
_cell_angle_gamma 97.07656096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35360000
_cell_length_b 7.06450599
_cell_length_c 7.33179999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.3984067367908986,
1.4798552647239969,
5.464230342700764
],
[
3.531790643517828,
3.6073761331776484,
2.813659401677561
],
[
4.725089851243619,
3.6519199312976744,
5.559582248085441
],
[
1.2051075290651057,
1.4353114666039704,
2.7183074962928835
],
[... | [
[
4.002996526019043,
0,
1.7116809705375808
],
[
1.9272008542896824,
5.087231397901645,
1.0295949839849419
],
[
0,
0,
5.536613789855802
]
] | [
60,
60,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.202479 | 0 | 0 | 74 | 74 | [
"Cu",
"Nd"
] |
mp-760476 | mp-760476 | LiU3O8 | # generated using pymatgen
data_LiU3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89600091
_cell_length_b 6.89600091
_cell_length_c 4.22788500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.83377287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiU3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91332000
_cell_length_b 11.93420801
_cell_length_c 4.22788500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1139425,
2.5257999991962214,
1.4631606597822837
],
[
4.227885,
0.12642549430285827,
0.07323652296949007
],
[
-1.1970744924429794e-16,
1.9549710059691159,
3.655092802088929
],
[
-2.537015952330523e-16,
4.143261476038467,
-0.12247190387077475
],
[
... | [
[
4.227885,
0,
2.5888329162065535e-16
],
[
-3.6629738082856377e-16,
5.982090200759831,
-3.430659613061899
],
[
0,
0,
6.89600091
]
] | [
3,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.556689 | 0.1339 | 0.006277 | 38 | 38 | [
"Li",
"O",
"U"
] |
mp-15704 | mp-15704 | BeSiN2 | # generated using pymatgen
data_BeSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99615295
_cell_length_b 4.99615295
_cell_length_c 4.99615295
_cell_angle_alpha 131.89004701
_cell_angle_beta 131.89004701
_cell_angle_gamma 70.40274120
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BeSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07299400
_cell_length_b 4.07299400
_cell_length_c 8.16502400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.604185244327833,
0.9111736127850861,
0.8378710837149417
],
[
0,
0,
0
],
[
0.37400797419468995,
2.733520838355258,
0.8378710834357614
],
[
1.4890966092612614,
1.8223472255701718,
-1.6602053914246482
],
[
0.018444519419493863,
2.2779340319627... | [
[
3.719273879394404,
0,
-1.660205391145468
],
[
-0.7410806608718811,
3.6446944511403436,
-1.6602053917038282
],
[
0,
0,
4.99615295
]
] | [
4,
4,
14,
14,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.400144 | 3.5618 | 0.001164 | 122 | 122 | [
"Be",
"Si",
"N"
] |
mp-38975 | mp-38975 | PNO | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78361155
_cell_length_b 4.78361155
_cell_length_c 5.28120700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999385
_symmetry_Int_Tables_number 1
_chemical_formula_structural PN... | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78361155
_cell_length_b 4.78361155
_cell_length_c 5.28120700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PN... | [
[
-1.0711033453388252,
1.9719804292770142,
3.5480416115680002
],
[
-0.148468965478608,
4.084341373304727,
0.027240465706000895
],
[
1.2195723108174372,
2.2291361889605104,
1.7876410386370003
],
[
0.839731992186568,
3.6134995092903606,
1.1505003825360014
... | [
[
4.783611994671212,
0,
1.3550869913532596e-15
],
[
-2.3918059973356036,
4.142728995771126,
2.9291172865359044e-16
],
[
0,
0,
5.281207
]
] | [
15,
15,
15,
7,
7,
7,
8,
8,
8
] | [
1,
1,
1
] | -1.442086 | 5.1417 | 0.039013 | 145 | 145 | [
"N",
"O",
"P"
] |
mp-570430 | mp-570430 | TaCo2 | # generated using pymatgen
data_TaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76078273
_cell_length_b 4.76078273
_cell_length_c 7.76343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001018
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76078273
_cell_length_b 4.76078273
_cell_length_c 7.76343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3803909987276333,
1.374319665848553,
7.251735499359
],
[
1.124300319463409e-15,
2.7486393316971065,
0.511695500641001
],
[
2.3803909987276333,
1.374319665848553,
4.393411000641001
],
[
1.124300319463409e-15,
2.7486393316971065,
3.370019999359
],
[
... | [
[
4.760781997455266,
0,
1.3486197794902525e-15
],
[
-2.3803909987276333,
4.12295899754566,
2.915138665865249e-16
],
[
0,
0,
7.763431
]
] | [
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.213161 | 0 | 0.02924 | 194 | 194 | [
"Ta",
"Co"
] |
mp-1079347 | mp-1079347 | La(AsRh)2 | # generated using pymatgen
data_La(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33152500
_cell_length_b 4.33152500
_cell_length_c 10.09009100
_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_La(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33152500
_cell_length_b 4.33152500
_cell_length_c 10.09009100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3261470566691848e-16,
2.1657625,
2.563004195092
],
[
2.1657625,
0,
7.5270868049079995
],
[
0,
0,
5.0450455
],
[
2.1657625,
2.1657625,
5.0450455
],
[
-1.3261470566691848e-16,
2.1657625,
8.712682587499
],
[
2.1657625,
0,
... | [
[
4.331525,
0,
2.6522941133383696e-16
],
[
-2.6522941133383696e-16,
4.331525,
2.6522941133383696e-16
],
[
0,
0,
10.090091
]
] | [
57,
57,
33,
33,
33,
33,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.97875 | 0 | 0 | 129 | 129 | [
"As",
"La",
"Rh"
] |
mp-1132 | mp-1132 | CdO | # generated using pymatgen
data_CdO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38258671
_cell_length_b 3.38258671
_cell_length_c 3.38258671
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdO... | # generated using pymatgen
data_CdO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78370000
_cell_length_b 4.78370000
_cell_length_c 4.78370000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdO... | [
[
0,
0,
0
],
[
1.9529373475757503,
1.3809352417032823,
3.38258671
]
] | [
[
2.9294060213636257,
0,
1.6912933550000004
],
[
0.9764686737878752,
2.761870483406565,
1.6912933550000002
],
[
0,
0,
3.38258671
]
] | [
48,
8
] | [
1,
1,
1
] | -1.364712 | 0 | 0 | 225 | 225 | [
"Cd",
"O"
] |
mp-1215194 | mp-1215194 | ZrVCo | # generated using pymatgen
data_ZrVCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11037673
_cell_length_b 5.10795817
_cell_length_c 8.05905300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.98570761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrVCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11037673
_cell_length_b 8.84596862
_cell_length_c 8.05905300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0.02098990277055121,
2.938796437574612,
3.449653459491
],
[
2.5563918201549,
1.4739980879333219,
4.459380268914002
],
[
2.5563918201549,
1.4739980879333219,
7.629199231086001
],
[
0.02098990277055121,
2.938796437574612,
0.5798730405090007
],
[
-0... | [
[
5.10795817,
0,
3.127722311534536e-16
],
[
-2.5516658928953637,
4.425078543544812,
3.1277871806940524e-16
],
[
0,
0,
8.059053
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.233828 | 0 | 0.013198 | 38 | 38 | [
"Co",
"V",
"Zr"
] |
mp-1002114 | mp-1002114 | VH | # generated using pymatgen
data_VH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78757049
_cell_length_b 2.78757049
_cell_length_c 2.78757049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VH
_... | # generated using pymatgen
data_VH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94221999
_cell_length_b 3.94221999
_cell_length_c 3.94221999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VH
_... | [
[
0,
0,
0
],
[
1.609404572786557,
1.1380208870900128,
2.78757049
]
] | [
[
2.414106859179835,
0,
1.3937852450000001
],
[
0.8047022863932783,
2.276041774180025,
1.393785245
],
[
0,
0,
2.7875704899999993
]
] | [
23,
1
] | [
1,
1,
1
] | -0.242215 | 0 | 0.018185 | 225 | 225 | [
"V",
"H"
] |
mp-865007 | mp-865007 | Dy2MgIn | # generated using pymatgen
data_Dy2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31422283
_cell_length_b 5.31422283
_cell_length_c 5.31422283
_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_Dy2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51544600
_cell_length_b 7.51544600
_cell_length_c 7.51544600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5340839907170785,
1.0847611927457677,
2.6571114150000015
],
[
4.602251972151234,
3.2542835782372994,
7.9713342449999995
],
[
0,
0,
0
],
[
3.068167981434156,
2.169522385491534,
5.31422283
]
] | [
[
4.602251972151233,
0,
2.6571114149999997
],
[
1.534083990717079,
4.339044770983064,
2.6571114149999997
],
[
0,
0,
5.31422283
]
] | [
66,
66,
12,
49
] | [
1,
1,
1
] | -0.313635 | 0 | 0 | 225 | 225 | [
"Dy",
"Mg",
"In"
] |
mp-569224 | mp-569224 | SbI3 | # generated using pymatgen
data_SbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.71589500
_cell_length_b 7.91228200
_cell_length_c 8.87492002
_cell_angle_alpha 70.63412656
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91228200
_cell_length_b 11.71589500
_cell_length_c 8.87492002
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.36587344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6124378244484614,
5.660108124850807,
3.9586134661799997
],
[
-0.14097932478465122,
1.473718125804334,
1.8993340338200004
],
[
5.110344325457031,
6.899061872288613,
9.81656096618
],
[
6.581802825120841,
2.71267187324214,
7.75728153382
],
[
-0.3... | [
[
7.912281999999999,
0,
4.844875412625609e-16
],
[
-2.9429169993276205,
8.372779998092946,
5.434321197590881e-16
],
[
0,
0,
11.715895
]
] | [
51,
51,
51,
51,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.597066 | 2.2167 | 0.046386 | 14 | 14 | [
"I",
"Sb"
] |
mp-643264 | mp-643264 | BaMg2FeH8 | # generated using pymatgen
data_BaMg2FeH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55655132
_cell_length_b 4.55655132
_cell_length_c 6.96986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999012
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaMg2FeH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55655132
_cell_length_b 4.55655132
_cell_length_c 6.96986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.484933
],
[
1.1636413314231856e-15,
2.630726000224167,
0.7803322576279998
],
[
2.2782760002289018,
1.3153630001120835,
6.189533742372
],
[
0,
0,
0
],
[
1.1886586072554268,
3.3169955997246445,
6.019036880280001
],
[
-1.1886... | [
[
4.556552000457803,
0,
1.2907661298874698e-15
],
[
-2.2782760002289004,
3.94608900033625,
2.7900829945943236e-16
],
[
0,
0,
6.969866
]
] | [
56,
12,
12,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.48965 | 1.4425 | 0 | 164 | 164 | [
"Ba",
"Mg",
"Fe",
"H"
] |
mp-28156 | mp-28156 | NaGdCl4 | # generated using pymatgen
data_NaGdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77811200
_cell_length_b 6.83814023
_cell_length_c 7.09124304
_cell_angle_alpha 89.29665923
_cell_angle_beta 87.71426656
_cell_angle_gamma 78.10570398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaGdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77811200
_cell_length_b 6.83814023
_cell_length_c 7.09124304
_cell_angle_alpha 89.29665923
_cell_angle_beta 87.71426656
_cell_angle_gamma 78.10570398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.328340591446706,
5.387344437259137,
3.5770143284601827
],
[
1.8515372582638636,
1.3039200119536456,
3.868500357401789
],
[
5.767967213934487,
2.0101361357169107,
0.6222210075006194
],
[
2.4119106357760836,
4.681128313495872,
6.8232936783613525
],
[... | [
[
6.772719041909653,
0,
0.27033139643477994
],
[
1.407158807800917,
6.691264449212783,
0.083940249427192
],
[
0,
0,
7.09124304
]
] | [
11,
11,
64,
64,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.525935 | 0 | 0 | 2 | 2 | [
"Cl",
"Gd",
"Na"
] |
mp-1220277 | mp-1220277 | Nd2FeSi2Ru | # generated using pymatgen
data_Nd2FeSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16557000
_cell_length_b 4.16557000
_cell_length_c 6.95224900
_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_Nd2FeSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16557000
_cell_length_b 4.16557000
_cell_length_c 6.95224900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.082785,
0,
2.2122682020410003
],
[
-1.27533799178106e-16,
2.082785,
4.739980797959
],
[
0,
0,
0
],
[
2.082785,
0,
5.764311261121001
],
[
-1.27533799178106e-16,
2.082785,
1.187937738879
],
[
2.082785,
2.082785,
2.55067598... | [
[
4.16557,
0,
2.55067598356212e-16
],
[
-2.55067598356212e-16,
4.16557,
2.55067598356212e-16
],
[
0,
0,
6.952249
]
] | [
60,
60,
26,
14,
14,
44
] | [
1,
1,
1
] | -0.633946 | 0 | 0.01889 | 115 | 115 | [
"Fe",
"Nd",
"Ru",
"Si"
] |
mp-5568 | mp-5568 | Nd3Co11B4 | # generated using pymatgen
data_Nd3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13145665
_cell_length_b 5.13145665
_cell_length_c 9.73408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000833
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13145665
_cell_length_b 5.13145665
_cell_length_c 9.73408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.319360898328
],
[
0,
0,
6.414721101672001
],
[
0,
0,
0
],
[
-4.440892098500626e-16,
4.443972003828976,
4.867041000000001
],
[
3.8485920029317686,
2.221986001914488,
4.867041000000002
],
[
1.2828640009772563,
2.22198600... | [
[
5.131456003909025,
0,
1.4536231795857922e-15
],
[
-2.565728001954513,
4.443972003828976,
3.1421109806929496e-16
],
[
0,
0,
9.734082
]
] | [
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.277649 | 0 | 0.019451 | 191 | 191 | [
"B",
"Co",
"Nd"
] |
mp-978975 | mp-978975 | TbYTl2 | # generated using pymatgen
data_TbYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38183497
_cell_length_b 5.38183497
_cell_length_c 5.38183497
_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_TbYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61106401
_cell_length_b 7.61106401
_cell_length_c 7.61106401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1072038686636416,
2.1971249260611363,
5.381834970000001
],
[
0,
0,
0
],
[
4.660805802995462,
3.295687389091704,
8.072752455
],
[
1.5536019343318208,
1.0985624630305681,
2.690917485000001
]
] | [
[
4.660805802995462,
0,
2.6909174850000004
],
[
1.5536019343318208,
4.394249852122271,
2.6909174850000004
],
[
0,
0,
5.38183497
]
] | [
65,
39,
81,
81
] | [
1,
1,
1
] | -0.364115 | 0 | 0 | 225 | 225 | [
"Tb",
"Y",
"Tl"
] |
mp-606680 | mp-606680 | CsLi2Br3 | # generated using pymatgen
data_CsLi2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71947405
_cell_length_b 7.71947405
_cell_length_c 7.71947405
_cell_angle_alpha 144.61728519
_cell_angle_beta 136.64672004
_cell_angle_gamma 57.15029499
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsLi2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69173200
_cell_length_b 5.70265200
_cell_length_c 13.55833800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5630432711194362,
5.256614297984931,
-2.8192603639186253
],
[
0.39093368295702524,
3.6343442764123117,
1.2255953612523718
],
[
3.4070333250056866,
1.6222700215726193,
2.9617346158655726
],
[
0.8338360606641975,
1.154079155893996,
2.614115010545691
],... | [
[
4.469847473686548,
0,
-1.4257674179268638
],
[
-0.6718804657238375,
5.256614297984931,
-2.1063766549551937
],
[
0,
0,
7.7194740500000005
]
] | [
55,
3,
3,
35,
35,
35
] | [
1,
1,
1
] | -1.894618 | 0.0004 | 0.013615 | 71 | 71 | [
"Br",
"Cs",
"Li"
] |
mp-567597 | mp-567597 | Bi | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27789700
_cell_length_b 3.27789700
_cell_length_c 3.27789700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_... | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27789700
_cell_length_b 3.27789700
_cell_length_c 3.27789700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_... | [
[
1.6389485,
1.6389485,
1.6389485000000001
]
] | [
[
3.277897,
0,
2.0071330344923557e-16
],
[
-2.0071330344923557e-16,
3.277897,
2.0071330344923557e-16
],
[
0,
0,
3.277897
]
] | [
83
] | [
1,
1,
1
] | 0.049545 | 0 | 0.049545 | 221 | 221 | [
"Bi"
] |
mp-1029338 | mp-1029338 | LiV2N3 | # generated using pymatgen
data_LiV2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84834950
_cell_length_b 5.84834950
_cell_length_c 4.10993400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.81277260
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95298200
_cell_length_b 10.06850400
_cell_length_c 4.10993400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0274834999999998,
3.33930381409427,
1.9743564186635516
],
[
3.0824505,
1.7850157125504884,
1.0553868188376403
],
[
1.0274834999999998,
5.095131402620989,
-0.9016682915921153
],
[
1.0274835,
1.6655524514258193,
4.898908526354275
],
[
3.0824505,
... | [
[
4.109934,
0,
2.516608758903439e-16
],
[
-3.1377407530568915e-16,
5.124319526644758,
-2.818606262498809
],
[
0,
0,
5.8483495
]
] | [
3,
3,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.123754 | 0 | 0 | 63 | 63 | [
"Li",
"V",
"N"
] |
mvc-11741 | mvc-11741 | Ca(MnS2)4 | # generated using pymatgen
data_Ca(MnS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98472224
_cell_length_b 6.98472224
_cell_length_c 6.98472194
_cell_angle_alpha 60.90342855
_cell_angle_beta 60.90342855
_cell_angle_gamma 60.90342105
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(MnS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07988231
_cell_length_b 7.07988231
_cell_length_c 16.99125908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
4.050064488453726,
2.883673413762407,
6.88891330791007
],
[
4.050064488453726,
2.883673413762407,
10.38127427791007
],
[
0.9984347195520223,
2.8836734137624074,
5.190637138955036
],
[
3.051629768901704,
4.001081102737405e-17,
... | [
[
6.103259537803408,
0,
3.396552337910071
],
[
1.9968694391040447,
5.767346827524815,
3.3965523379100713
],
[
0,
0,
6.98472194
]
] | [
20,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.045386 | 0 | 0.059061 | 166 | 166 | [
"Ca",
"Mn",
"S"
] |
mp-12406 | mp-12406 | US3 | # generated using pymatgen
data_US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92245300
_cell_length_b 5.41740100
_cell_length_c 9.61122150
_cell_angle_alpha 82.78066033
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US3... | # generated using pymatgen
data_US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41740100
_cell_length_b 3.92245300
_cell_length_c 9.61122150
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.21933967
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US3... | [
[
2.9418397499999998,
1.507931968265313,
1.1259355502633959
],
[
0.9806132499999998,
3.8665217169133315,
7.804491428114487
],
[
2.9418397499999993,
4.683465549328911,
6.0318360301718155
],
[
0.98061325,
0.6909881358497334,
2.8985909482060657
],
[
0... | [
[
3.922453,
0,
2.4018097556279665e-16
],
[
-3.290903751359862e-16,
5.374453685178644,
-0.6807945216221181
],
[
0,
0,
9.6112215
]
] | [
92,
92,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.483547 | 0 | 0 | 11 | 11 | [
"S",
"U"
] |
mp-773864 | mp-773864 | TiSnO4 | # generated using pymatgen
data_TiSnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86246500
_cell_length_b 5.86246500
_cell_length_c 5.86246500
_cell_angle_alpha 141.20938769
_cell_angle_beta 141.20938769
_cell_angle_gamma 56.02153657
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiSnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89366000
_cell_length_b 3.89366000
_cell_length_c 10.35146401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6407142733183915,
0.9110931888412757,
1.6382108598758243
],
[
0,
0,
0
],
[
2.0166283355004855,
0.20420149422861752,
-0.13444071946767547
],
[
0.6667302658505632,
0.7551942111122671,
1.8937783839330131
],
[
3.2648002111362966,
1.617984883453... | [
[
3.672694276504839,
0,
-1.2930216403476973
],
[
-0.4552257362409516,
3.6443727553651026,
-1.2930216394536118
],
[
0,
0,
5.862465
]
] | [
22,
50,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.738305 | 2.2698 | 0.066251 | 119 | 119 | [
"Ti",
"Sn",
"O"
] |
mp-1217704 | mp-1217704 | Tb2CoGe4 | # generated using pymatgen
data_Tb2CoGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12091600
_cell_length_b 4.14838000
_cell_length_c 8.25120920
_cell_angle_alpha 75.44080409
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2CoGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14838000
_cell_length_b 15.97250001
_cell_length_c 4.12091600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.030229,
0.419043117677206,
1.6134327062362859
],
[
3.0906869999999995,
3.5979688927498494,
5.602035663932969
],
[
1.0302289999999998,
1.2387318484544407,
4.7694869937659075
],
[
1.0302289999999996,
1.8152900478781788,
6.989399734118866
],
[
3.0... | [
[
4.120916,
0,
2.5233332944775575e-16
],
[
-2.4585819612327777e-16,
4.0151690478341,
-1.0428202825583215
],
[
0,
0,
8.251209199610427
]
] | [
65,
65,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.655879 | 0 | 0 | 38 | 38 | [
"Co",
"Ge",
"Tb"
] |
mp-20961 | mp-20961 | EuPd3S4 | # generated using pymatgen
data_EuPd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73893700
_cell_length_b 6.73893700
_cell_length_c 6.73893700
_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_EuPd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73893700
_cell_length_b 6.73893700
_cell_length_c 6.73893700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3694685,
3.3694685,
3.3694685000000004
],
[
0,
0,
0
],
[
5.05420275,
0,
3.3694685000000004
],
[
3.3694684999999995,
5.05420275,
5.158011016691042e-16
],
[
-2.0632044066764167e-16,
3.3694685,
5.05420275
],
[
-2.0632044066764167e-... | [
[
6.738937,
0,
4.1264088133528333e-16
],
[
-4.1264088133528333e-16,
6.738937,
4.1264088133528333e-16
],
[
0,
0,
6.738937
]
] | [
63,
63,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.088801 | 0 | 0 | 223 | 223 | [
"Eu",
"Pd",
"S"
] |
mp-1100766 | mp-1100766 | Ni3Pt | # generated using pymatgen
data_Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43901080
_cell_length_b 4.43901080
_cell_length_c 4.43901080
_cell_angle_alpha 131.40860139
_cell_angle_beta 131.40860139
_cell_angle_gamma 71.16469593
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65282600
_cell_length_b 3.65282600
_cell_length_c 7.22031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.3273658481305883,
0.8148615369191159,
0.7165649503329925
],
[
0.32347673135637,
2.444584610757347,
0.716564950161948
],
[
1.3254212897434787,
1.6297230738382311,
-1.5029404497525296
],
[
0,
0,
0
]
] | [
[
3.3293104065176964,
0,
-1.5029404495814849
],
[
-0.6784678270307388,
3.2594461476764627,
-1.5029404499235746
],
[
0,
0,
4.4390108
]
] | [
28,
28,
28,
78
] | [
1,
1,
1
] | -0.068973 | 0 | 0.000376 | 139 | 139 | [
"Ni",
"Pt"
] |
mp-1215930 | mp-1215930 | YBiTe3 | # generated using pymatgen
data_YBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84009377
_cell_length_b 10.84009377
_cell_length_c 10.84009355
_cell_angle_alpha 23.45862906
_cell_angle_beta 23.45862906
_cell_angle_gamma 23.45862962
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40732792
_cell_length_b 4.40732792
_cell_length_c 31.61162863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.837646398488536,
2.279353908760495,
3.1965224822802925
],
[
2.547348983333018,
1.5129871955957206,
9.411119191408675
],
[
6.356394128318875,
3.7753535103474354,
1.9053033836832376
],
[
5.0170541444203085,
2.9798581701147393,
8.35610903405098
],
[
... | [
[
4.315298169562765,
0,
0.8959578585403846
],
[
2.064637922937437,
3.7893361607807163,
0.8959578585403846
],
[
0,
0,
10.84009355
]
] | [
39,
83,
52,
52,
52
] | [
1,
1,
1
] | -1.06047 | 1.0982 | 0.026161 | 160 | 160 | [
"Bi",
"Te",
"Y"
] |
mp-19274 | mp-19274 | BaPrMn2O6 | # generated using pymatgen
data_BaPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95359600
_cell_length_b 3.95359600
_cell_length_c 7.91276900
_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_BaPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95359600
_cell_length_b 3.95359600
_cell_length_c 7.91276900
_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,
3.9563845
],
[
0,
0,
0
],
[
1.9767979999999998,
1.976798,
5.956336864750001
],
[
1.9767979999999998,
1.976798,
1.9564242224810002
],
[
1.9767979999999998,
1.976798,
2.42087934326089e-16
],
[
-1.210439671630445e-16,
1.976... | [
[
3.953596,
0,
2.42087934326089e-16
],
[
-2.42087934326089e-16,
3.953596,
2.42087934326089e-16
],
[
0,
0,
7.912769
]
] | [
56,
59,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.68888 | 0 | 0.025545 | 123 | 123 | [
"Ba",
"Mn",
"O",
"Pr"
] |
mp-4668 | mp-4668 | K(CoSe)2 | # generated using pymatgen
data_K(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21721494
_cell_length_b 7.21721494
_cell_length_c 7.21721494
_cell_angle_alpha 148.66886144
_cell_angle_beta 148.66886144
_cell_angle_gamma 44.89895421
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89761200
_cell_length_b 3.89761200
_cell_length_c 13.34054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.7168489548864422,
2.805906008085691,
2.5561669220509335
],
[
2.7408376666454144,
0.9353020026952306,
2.556166922438045
],
[
1.2069884997246114,
1.3059584451553397,
4.303924912396706
],
[
2.250698121807245,
2.435249565625583,
... | [
[
3.752832022524901,
0,
-1.052440547368399
],
[
-0.29514540099304437,
3.7412080107809227,
-1.052440548142622
],
[
0,
0,
7.21721494
]
] | [
19,
27,
27,
34,
34
] | [
1,
1,
1
] | -0.667016 | 0 | 0.025811 | 139 | 139 | [
"K",
"Co",
"Se"
] |
mp-8469 | mp-8469 | Li8IrO6 | # generated using pymatgen
data_Li8IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95155062
_cell_length_b 5.95155062
_cell_length_c 5.95155065
_cell_angle_alpha 54.72796229
_cell_angle_beta 54.72796229
_cell_angle_gamma 54.72796069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li8IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47116009
_cell_length_b 5.47116009
_cell_length_c 15.13234335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.372723410681924,
2.9787672143257953,
3.454267352112118
],
[
3.7171404007717213,
3.462194645603661,
7.006156685698416
],
[
3.8996395496557317,
0.45554669141218723,
6.040569480095033
],
[
1.3516928701787922,
2.191721871961205,
5.333986256788804
],
[
... | [
[
4.858962023421136,
0,
2.5147726767562326
],
[
1.7787165254597739,
4.521689890638801,
2.5147726767562326
],
[
0,
0,
5.95155065
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.924913 | 0 | 0.005786 | 148 | 148 | [
"Ir",
"Li",
"O"
] |
mp-1025154 | mp-1025154 | UTl2O4 | # generated using pymatgen
data_UTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73613553
_cell_length_b 7.73613553
_cell_length_c 7.73613553
_cell_angle_alpha 147.09470741
_cell_angle_beta 147.09470741
_cell_angle_gamma 47.22357288
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38210000
_cell_length_b 4.38210000
_cell_length_c 14.17693800
_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
],
[
1.3289814666611328,
1.4504092131036417,
4.500220878234721
],
[
2.5071714350613576,
2.736249255137654,
0.7536933505510864
],
[
0.5266424149600702,
0.5747612211540378,
1.7833259910851507
],
[
3.30951048676242,
3.6118972470872577,
... | [
[
4.202671144794194,
0,
-1.241110650791443
],
[
-0.3665182430717036,
4.186658468241296,
-1.24111065042275
],
[
0,
0,
7.736135530000001
]
] | [
92,
81,
81,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.527216 | 1.5255 | 0 | 139 | 139 | [
"U",
"Tl",
"O"
] |
mp-1226876 | mp-1226876 | Ce2Ge3Rh | # generated using pymatgen
data_Ce2Ge3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03464073
_cell_length_b 8.03464073
_cell_length_c 8.03464073
_cell_angle_alpha 150.59873074
_cell_angle_beta 149.09770626
_cell_angle_gamma 43.17667186
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2Ge3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07788000
_cell_length_b 4.28112400
_cell_length_c 14.94204399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.197053187094872,
3.6096049519813413,
4.151251274826708
],
[
0.2926166917934936,
2.5570660442564943,
1.115338155259095
],
[
1.0796514178237477,
1.2189709948903102,
4.115200720953098
],
[
1.6797424882319683,
1.8964985718880518,
6.40250861015977
],
[
... | [
[
3.9443903592632847,
0,
-1.0348381360745258
],
[
-0.2992345196487597,
4.1155313344575415,
-1.1405626773324364
],
[
0,
0,
8.03464073
]
] | [
58,
58,
32,
32,
32,
45
] | [
1,
1,
1
] | -0.765256 | 0 | 0.013535 | 44 | 44 | [
"Ce",
"Ge",
"Rh"
] |
mp-1206069 | mp-1206069 | Lu3(CuSn)4 | # generated using pymatgen
data_Lu3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28092034
_cell_length_b 8.28092034
_cell_length_c 6.89342014
_cell_angle_alpha 66.46675217
_cell_angle_beta 66.46675217
_cell_angle_gamma 30.92975961
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.96220399
_cell_length_b 4.41617600
_cell_length_c 6.89342014
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.47401849
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.05853545237457441,
4.047277190372136,
0.21157554230027742
],
[
3.436253784854787,
2.226763809580019,
4.139369049064877
],
[
0,
0,
0
],
[
0.8613219733896813,
3.8653425494555247,
3.113235760935615
],
[
2.63346726383968,
2.4086984504966322,
... | [
[
4.256284279953507,
0,
-1.1775629784669064
],
[
-0.761495042724146,
6.274040999952155,
-2.7524127701679384
],
[
0,
0,
8.28092034
]
] | [
71,
71,
71,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.445525 | 0 | 0.019167 | 12 | 12 | [
"Cu",
"Lu",
"Sn"
] |
mp-23703 | mp-23703 | LiH | # generated using pymatgen
data_LiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82855016
_cell_length_b 2.82855016
_cell_length_c 2.82855016
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH... | # generated using pymatgen
data_LiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00017400
_cell_length_b 4.00017400
_cell_length_c 4.00017400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH... | [
[
0,
0,
0
],
[
1.6330641962923587,
1.154750767311286,
2.8285501599999994
]
] | [
[
2.4495962944385377,
0,
1.41427508
],
[
0.8165320981461793,
2.3095015346225716,
1.41427508
],
[
0,
0,
2.8285501599999994
]
] | [
3,
1
] | [
1,
1,
1
] | -0.49553 | 3.1751 | 0 | 225 | 225 | [
"Li",
"H"
] |
mp-1189147 | mp-1189147 | Mn3Ga4Ni9 | # generated using pymatgen
data_Mn3Ga4Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76973100
_cell_length_b 5.76973100
_cell_length_c 5.76973100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn3Ga4Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76973100
_cell_length_b 5.76973100
_cell_length_c 5.76973100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8848655,
0,
1.7664706502728143e-16
],
[
0,
0,
2.8848655
],
[
-1.7664706502728143e-16,
2.8848655,
1.7664706502728143e-16
],
[
0,
0,
0
],
[
-1.7664706502728143e-16,
2.8848655,
2.8848655
],
[
2.8848655,
0,
2.8848655
],
... | [
[
5.769731,
0,
3.5329413005456286e-16
],
[
-3.5329413005456286e-16,
5.769731,
3.5329413005456286e-16
],
[
0,
0,
5.769731
]
] | [
25,
25,
25,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.275611 | 0 | 0.018362 | 221 | 221 | [
"Ga",
"Mn",
"Ni"
] |
mp-1183063 | mp-1183063 | Ac2CdGe | # generated using pymatgen
data_Ac2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62950053
_cell_length_b 5.62950053
_cell_length_c 5.62950053
_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_Ac2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96131600
_cell_length_b 7.96131600
_cell_length_c 7.96131600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.87529046959796,
3.4473509513068663,
8.444250794999999
],
[
1.6250968231993201,
1.1491169837689552,
2.814750265
],
[
3.25019364639864,
2.2982339675379113,
5.629500529999999
],
[
0,
0,
0
]
] | [
[
4.875290469597961,
0,
2.8147502649999994
],
[
1.6250968231993193,
4.596467935075821,
2.814750265
],
[
0,
0,
5.629500529999999
]
] | [
89,
89,
48,
32
] | [
1,
1,
1
] | -0.395771 | 0 | 0 | 225 | 225 | [
"Ac",
"Cd",
"Ge"
] |
mp-551250 | mp-551250 | ErBi2IO4 | # generated using pymatgen
data_ErBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93356900
_cell_length_b 3.93356900
_cell_length_c 9.70909000
_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_ErBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93356900
_cell_length_b 3.93356900
_cell_length_c 9.70909000
_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
],
[
1.9667844999999997,
1.9667845,
7.23017485029
],
[
1.9667844999999997,
1.9667845,
2.47891514971
],
[
0,
0,
4.854545
],
[
-1.2043081712688138e-16,
1.9667845,
1.3613503452600002
],
[
-1.2043081712688138e-16,
1.966784... | [
[
3.933569,
0,
2.4086163425376276e-16
],
[
-2.4086163425376276e-16,
3.933569,
2.4086163425376276e-16
],
[
0,
0,
9.70909
]
] | [
68,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.332202 | 1.4006 | 0 | 123 | 123 | [
"Er",
"Bi",
"I",
"O"
] |
mp-1207057 | mp-1207057 | TmBiPt | # generated using pymatgen
data_TmBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73374756
_cell_length_b 4.73374756
_cell_length_c 4.73374756
_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_TmBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69453000
_cell_length_b 6.69453000
_cell_length_c 6.69453000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.733030428041734,
1.9325443488574825,
4.733747559999999
],
[
0,
0,
0
],
[
4.099545642062601,
2.898816523286224,
7.100621340000001
]
] | [
[
4.099545642062601,
0,
2.3668737800000006
],
[
1.3665152140208672,
3.865088697714966,
2.3668737800000006
],
[
0,
0,
4.73374756
]
] | [
69,
83,
78
] | [
1,
1,
1
] | -1.017193 | 0 | 0 | 216 | 216 | [
"Bi",
"Pt",
"Tm"
] |
mp-1183760 | mp-1183760 | Ce2AgHg | # generated using pymatgen
data_Ce2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37253651
_cell_length_b 5.37253651
_cell_length_c 5.37253651
_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_Ce2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59791400
_cell_length_b 7.59791400
_cell_length_c 7.59791400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5509177001397962,
1.0966644228310949,
2.6862682550000008
],
[
4.652753100419388,
3.289993268493284,
8.058804764999998
],
[
3.1018354002795916,
2.1933288456621898,
5.372536509999999
],
[
0,
0,
0
]
] | [
[
4.652753100419389,
0,
2.6862682549999994
],
[
1.5509177001397951,
4.386657691324378,
2.686268254999999
],
[
0,
0,
5.372536509999999
]
] | [
58,
58,
47,
80
] | [
1,
1,
1
] | -0.163479 | 0 | 0.048549 | 225 | 225 | [
"Ag",
"Ce",
"Hg"
] |
mp-4939 | mp-4939 | Dy(FeSi)2 | # generated using pymatgen
data_Dy(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51939157
_cell_length_b 5.51939157
_cell_length_c 5.51939157
_cell_angle_alpha 137.91359099
_cell_angle_beta 137.91359099
_cell_angle_gamma 61.03536374
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96371600
_cell_length_b 3.96371600
_cell_length_c 9.50960799
_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
],
[
2.637639234170363,
0.9146565838293303,
1.3364370517395185
],
[
0.514166703445825,
2.7439697514879913,
1.3364370517522548
],
[
1.9998334746412216,
2.3214130442641814,
-0.3213662311067772
],
[
1.1519724629749661,
1.3372132910531396... | [
[
3.699375499532632,
0,
-1.4232587332668496
],
[
-0.547569561916444,
3.658626335317322,
-1.4232587332413773
],
[
0,
0,
5.519391570000001
]
] | [
66,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.649042 | 0 | 0 | 139 | 139 | [
"Dy",
"Fe",
"Si"
] |
mp-1105231 | mp-1105231 | Ba5P4 | # generated using pymatgen
data_Ba5P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43617900
_cell_length_b 8.52067300
_cell_length_c 9.36516935
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.76947189
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba5P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43617900
_cell_length_b 16.72293200
_cell_length_c 8.52067300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.15415824900805272,
5.641716527433,
6.528928312512219
],
[
5.159349025908987,
2.878956472567,
4.003970947200032
],
[
1.393329359908766,
1.381380027433,
5.90380644147574
],
[
3.920177915008274,
7.1392929725670005,
4.629092818236511
],
[
7.3778810... | [
[
7.532039332000442,
0,
-3.799670988551415
],
[
-5.217407458015638e-16,
8.520673,
5.217407458015638e-16
],
[
0,
0,
9.36516935
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.011242 | 0.9466 | 0 | 64 | 64 | [
"Ba",
"P"
] |
mp-545506 | mp-545506 | GdZnPO | # generated using pymatgen
data_GdZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46709707
_cell_length_b 10.46709707
_cell_length_c 10.46709712
_cell_angle_alpha 21.67139654
_cell_angle_beta 21.67139654
_cell_angle_gamma 21.67139585
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GdZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93548807
_cell_length_b 3.93548807
_cell_length_c 30.65251855
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5486601617238893,
2.098867915555191,
2.394231979336442
],
[
2.1785139386474515,
1.2884899655186175,
9.552555997347714
],
[
1.1241182780726862,
0.6648638301814049,
4.594145216410173
],
[
4.603055822298655,
2.722494050892403,
7.352642760273983
],
[
... | [
[
3.8653195986801254,
0,
0.739845428342079
],
[
1.8618545016912156,
3.3873578810738083,
0.739845428342079
],
[
0,
0,
10.46709712
]
] | [
64,
64,
30,
30,
15,
15,
8,
8
] | [
1,
1,
1
] | -2.030213 | 0.5395 | 0 | 166 | 166 | [
"Gd",
"O",
"P",
"Zn"
] |
mp-13346 | mp-13346 | CsUAgS3 | # generated using pymatgen
data_CsUAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06236363
_cell_length_b 8.06236363
_cell_length_c 10.54877600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.26704824
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsUAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13707800
_cell_length_b 15.58497401
_cell_length_c 10.54877600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.778045475221385e-16,
4.068254860008651,
7.911582000000001
],
[
2.068539000925486,
3.7242321437660078,
2.637194000000001
],
[
0,
0,
5.274388
],
[
0,
0,
0
],
[
-8.610255947308022e-16,
7.092581406069627,
2.637194000000001
],
[
2.0... | [
[
4.1370780018509725,
0,
1.1719388171045232e-15
],
[
-2.068539000925487,
7.792487003774659,
4.936773906520768e-16
],
[
0,
0,
10.548776
]
] | [
55,
55,
92,
92,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.393141 | 0 | 0 | 63 | 63 | [
"Ag",
"Cs",
"S",
"U"
] |
mp-1222591 | mp-1222591 | Li3Al2CoO6 | # generated using pymatgen
data_Li3Al2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85832966
_cell_length_b 2.85832966
_cell_length_c 14.42732700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999213
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Al2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85832966
_cell_length_b 2.85832966
_cell_length_c 14.42732700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9028001396701387e-16,
1.6502573331982269,
2.4189722087820003
],
[
1.4291650000063114,
0.8251286665991132,
12.008354791218
],
[
0,
0,
7.2136635
],
[
1.9028001396701387e-16,
1.6502573331982269,
9.620978428566
],
[
1.4291650000063114,
0.825128... | [
[
2.858330000012622,
0,
8.09698989869283e-16
],
[
-1.4291650000063107,
2.47538599979734,
1.750222134513471e-16
],
[
0,
0,
14.427327
]
] | [
3,
3,
3,
13,
13,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.612928 | 2.4135 | 0.026302 | 164 | 164 | [
"Al",
"Co",
"Li",
"O"
] |
mp-8159 | mp-8159 | TlCu4S3 | # generated using pymatgen
data_TlCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88144500
_cell_length_b 3.88144500
_cell_length_c 9.41761700
_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_TlCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88144500
_cell_length_b 3.88144500
_cell_length_c 9.41761700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.7088085
],
[
1.9407225,
0,
1.500687851333
],
[
1.9407225,
0,
7.916929148667
],
[
-1.1883497988291245e-16,
1.9407225,
7.916929148667
],
[
-1.1883497988291245e-16,
1.9407225,
1.500687851333
],
[
1.9407224999999997,
1.940... | [
[
3.881445,
0,
2.376699597658249e-16
],
[
-2.376699597658249e-16,
3.881445,
2.376699597658249e-16
],
[
0,
0,
9.417617
]
] | [
81,
29,
29,
29,
29,
16,
16,
16
] | [
1,
1,
1
] | -0.398292 | 0 | 0.001012 | 123 | 123 | [
"Tl",
"Cu",
"S"
] |
mp-763291 | mp-763291 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04317800
_cell_length_b 4.62487600
_cell_length_c 13.81927600
_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_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04317800
_cell_length_b 4.62487600
_cell_length_c 13.81927600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5215889999999999,
3.322251925344,
0.017287914276000297
],
[
1.5215889999999999,
3.653157178268,
4.749284402196
],
[
1.5215889999999999,
3.6164772867120005,
9.102107595228
],
[
-6.174661282462294e-17,
1.0083987132880001,
2.192469595228
],
[
-7.9... | [
[
3.043178,
0,
1.863409098467822e-16
],
[
-2.8319197949267074e-16,
4.624876,
2.8319197949267074e-16
],
[
0,
0,
13.819276
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.603765 | 0.7906 | 0.003213 | 31 | 31 | [
"F",
"O",
"V"
] |
mp-20601 | mp-20601 | NdPb3 | # generated using pymatgen
data_NdPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93954800
_cell_length_b 4.93954800
_cell_length_c 4.93954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93954800
_cell_length_b 4.93954800
_cell_length_c 4.93954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
-1.5123004118586776e-16,
2.469774,
2.469774
],
[
2.469774,
2.469774,
3.0246008237173553e-16
],
[
2.469774,
0,
2.469774
]
] | [
[
4.939548,
0,
3.0246008237173553e-16
],
[
-3.0246008237173553e-16,
4.939548,
3.0246008237173553e-16
],
[
0,
0,
4.939548
]
] | [
60,
82,
82,
82
] | [
1,
1,
1
] | -0.378239 | 0 | 0 | 221 | 221 | [
"Nd",
"Pb"
] |
mp-997158 | mp-997158 | CoAuO2 | # generated using pymatgen
data_CoAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92308177
_cell_length_b 2.92308177
_cell_length_c 12.31067400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92308177
_cell_length_b 2.92308177
_cell_length_c 12.31067400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
6.155337
],
[
-3.3022036968876755e-16,
1.6876420018774736,
3.0776685000000006
],
[
1.461541001641443,
0.8438210009387366,
9.2330055
],
[
1.461541001641443,
0.8438210009387366,
7.111876369800001
],
[
1.4615410016... | [
[
2.923082003282886,
0,
8.280417395306985e-16
],
[
-1.461541001641443,
2.53146300281621,
1.78987136663824e-16
],
[
0,
0,
12.310674
]
] | [
27,
27,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.959819 | 0.5961 | 0.000072 | 194 | 194 | [
"Au",
"Co",
"O"
] |
mp-1186673 | mp-1186673 | PmZnAg2 | # generated using pymatgen
data_PmZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93915784
_cell_length_b 4.93915784
_cell_length_c 4.93915784
_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_PmZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98502400
_cell_length_b 6.98502400
_cell_length_c 6.98502400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.85162410849405,
2.016402744511187,
4.93915784
],
[
0,
0,
0
],
[
1.4258120542470252,
1.0082013722555927,
2.4695789200000005
],
[
4.2774361627410755,
3.02460411676678,
7.40873676
]
] | [
[
4.2774361627410755,
0,
2.4695789200000005
],
[
1.4258120542470254,
4.032805489022373,
2.4695789200000005
],
[
0,
0,
4.93915784
]
] | [
61,
30,
47,
47
] | [
1,
1,
1
] | -0.219858 | 0 | 0.031831 | 225 | 225 | [
"Ag",
"Pm",
"Zn"
] |
mp-1188292 | mp-1188292 | Y5Pb3 | # generated using pymatgen
data_Y5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08942169
_cell_length_b 9.08942169
_cell_length_c 6.67811200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999775
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08942169
_cell_length_b 9.08942169
_cell_length_c 6.67811200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0045743465088466e-15,
2.6238900892398855,
4.544710741960079
],
[
6.678112000000001,
5.247780178479771,
-2.0607984210014533e-7
],
[
3.339056000000002,
5.247780178479771,
-2.0607984210014533e-7
],
[
3.3390560000000007,
2.6238900892398855,
4.5447107419600... | [
[
6.678112,
0,
4.0891642425737645e-16
],
[
3.0137230395265393e-15,
7.871670267719655,
-4.544711154119763
],
[
0,
0,
9.08942169
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.588329 | 0 | 0 | 193 | 193 | [
"Pb",
"Y"
] |
mp-2615 | mp-2615 | LaZn | # generated using pymatgen
data_LaZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76000000
_cell_length_b 3.76000000
_cell_length_c 3.76000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76000000
_cell_length_b 3.76000000
_cell_length_c 3.76000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
0
],
[
1.8799999999999997,
1.88,
1.8800000000000001
]
] | [
[
3.76,
0,
2.302335982397024e-16
],
[
-2.302335982397024e-16,
3.76,
2.302335982397024e-16
],
[
0,
0,
3.76
]
] | [
57,
30
] | [
1,
1,
1
] | -0.315782 | 0 | 0 | 221 | 221 | [
"La",
"Zn"
] |
mp-1220518 | mp-1220518 | Nb4Ni(CS2)2 | # generated using pymatgen
data_Nb4Ni(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31963800
_cell_length_b 5.73554200
_cell_length_c 8.65640365
_cell_angle_alpha 77.75618089
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb4Ni(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73554200
_cell_length_b 3.31963800
_cell_length_c 8.65640365
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24381911
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6598189999999997,
2.0693175460792603,
5.06509596214331
],
[
-3.0367041803162247e-16,
4.9593142813593225,
4.439119885682955
],
[
1.6598189999999997,
3.5357637573267744,
2.3749583893523063
],
[
-3.954182582722119e-17,
0.6457670220467124,
3.00093446581266... | [
[
3.319638,
0,
2.0326920255139606e-16
],
[
-3.432122438588437e-16,
5.605081303406035,
-1.2163492985043831
],
[
0,
0,
8.65640365
]
] | [
41,
41,
41,
41,
28,
6,
6,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.941448 | 0 | 0.037519 | 10 | 10 | [
"C",
"Nb",
"Ni",
"S"
] |
mp-30438 | mp-30438 | Be2Cr | # generated using pymatgen
data_Be2Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19881436
_cell_length_b 4.19881436
_cell_length_c 6.91091700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be2Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19881436
_cell_length_b 4.19881436
_cell_length_c 6.91091700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1270982210276657,
0.6187530417829834,
1.7277292500000012
],
[
2.09940700229784,
2.3987666480053087,
1.7277292500000005
],
[
1.027691218729827,
3.017526962348301,
5.183187750000001
],
[
-1.0276912187298268,
3.017526962348301,
5.183187750000001
],
[
... | [
[
4.198814004595678,
0,
1.1894272033512949e-15
],
[
-2.0994070022978386,
3.6362800041312844,
2.571032283093971e-16
],
[
0,
0,
6.910917
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.220448 | 0 | 0 | 194 | 194 | [
"Be",
"Cr"
] |
mp-1215662 | mp-1215662 | Zr2CrFe3 | # generated using pymatgen
data_Zr2CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98255680
_cell_length_b 4.98255680
_cell_length_c 8.07284300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001067
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr2CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98255680
_cell_length_b 4.98255680
_cell_length_c 8.07284300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4912779982140987,
1.4383403321900248,
0.5062883487450008
],
[
-1.8439161295729076e-16,
2.8766806643800495,
7.566554651255002
],
[
-1.8439161295729076e-16,
2.8766806643800495,
4.542709848745002
],
[
2.4912779982140987,
1.4383403321900248,
3.530133151255... | [
[
4.982555996428197,
0,
1.411443240373657e-15
],
[
-2.4912779982140982,
4.315020996570074,
3.0509361183449395e-16
],
[
0,
0,
8.072843
]
] | [
40,
40,
40,
40,
24,
24,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.181188 | 0 | 0.037219 | 194 | 194 | [
"Cr",
"Fe",
"Zr"
] |
mp-1272379 | mp-1272379 | Co(HO)2 | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57369383
_cell_length_b 6.39999867
_cell_length_c 6.47702074
_cell_angle_alpha 111.98212035
_cell_angle_beta 121.05766696
_cell_angle_gamma 91.25934106
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49713708
_cell_length_b 3.24384207
_cell_length_c 5.06947278
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.21266664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4406226117970955,
4.836767911744598,
2.6418054067262
],
[
5.233704268310966,
4.836941307227477,
4.289782985142803
],
[
2.4402834667500266,
4.835108269265625,
5.842451285180776
],
[
5.234933322354089,
4.8372781898799255,
7.488699278190933
],
[
3... | [
[
5.572347544739787,
0,
0.12249796411587076
],
[
2.1767444035847725,
4.954156653652904,
2.5469584866311403
],
[
0,
0,
6.39999867
]
] | [
27,
27,
27,
27,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.238538 | 2.5099 | 0.044192 | 12 | 12 | [
"Co",
"H",
"O"
] |
mp-1078140 | mp-1078140 | Mn(InSe2)2 | # generated using pymatgen
data_Mn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.63219887
_cell_length_b 13.63219887
_cell_length_c 13.63219821
_cell_angle_alpha 17.77397620
_cell_angle_beta 17.77397620
_cell_angle_gamma 17.77397539
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21196804
_cell_length_b 4.21196804
_cell_length_c 40.24064532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4395669967668754,
0.8446824134677183,
4.4256374692807405
],
[
6.173353033456534,
3.6222855561426637,
1.415730033862677
],
[
4.744707372257797,
2.784011361331461,
10.552444814301058
],
[
5.467440993315961,
3.208083586313523,
5.930297323718166
],
[
... | [
[
4.1614034061842995,
0,
0.6506895256356543
],
[
2.0298299090867373,
3.632777016165349,
0.6506895256356543
],
[
0,
0,
13.63219821
]
] | [
25,
49,
49,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.710604 | 0 | 0.031642 | 160 | 160 | [
"In",
"Mn",
"Se"
] |
mp-2544 | mp-2544 | Zr2Be17 | # generated using pymatgen
data_Zr2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67458390
_cell_length_b 5.67458390
_cell_length_c 5.67458371
_cell_angle_alpha 82.93918750
_cell_angle_beta 82.93918750
_cell_angle_gamma 82.93918499
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51567403
_cell_length_b 7.51567403
_cell_length_c 10.97050804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.231908301450477,
4.6873568008234345,
5.919923683786217
],
[
1.0161087679852656,
0.9103493543018746,
1.1497308466264882
],
[
3.727173358549989,
3.339238836659987,
4.217310504608804
],
[
2.520843710885753,
2.2584673184653226,
2.852344025803901
],
[
... | [
[
5.631549235303503,
0,
0.6975354102063525
],
[
0.6164678341322405,
5.597706155125309,
0.6975354102063525
],
[
0,
0,
5.67458371
]
] | [
40,
40,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.237251 | 0 | 0 | 166 | 166 | [
"Be",
"Zr"
] |
mp-864924 | mp-864924 | NdMgHg2 | # generated using pymatgen
data_NdMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19295402
_cell_length_b 5.19295402
_cell_length_c 5.19295402
_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_NdMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34394600
_cell_length_b 7.34394600
_cell_length_c 7.34394600
_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
],
[
2.9981534013363484,
2.120014601122447,
5.192954020000001
],
[
4.497230102004523,
3.180021901683669,
7.78943103
],
[
1.4990767006681753,
1.0600073005612252,
2.5964770100000023
]
] | [
[
4.497230102004524,
0,
2.5964770099999996
],
[
1.4990767006681738,
4.240029202244891,
2.5964770099999996
],
[
0,
0,
5.19295402
]
] | [
60,
12,
80,
80
] | [
1,
1,
1
] | -0.470825 | 0 | 0 | 225 | 225 | [
"Nd",
"Mg",
"Hg"
] |
mp-2385 | mp-2385 | TaCr2 | # generated using pymatgen
data_TaCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90547127
_cell_length_b 4.90547127
_cell_length_c 4.90547127
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93738400
_cell_length_b 6.93738400
_cell_length_c 6.93738400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.832175158236475,
2.0026502598970946,
4.90547127
],
[
1.4160875791182372,
1.0013251299485466,
2.452735635
],
[
2.8321751582364754,
3.5046379548199162,
7.358206905
],
[
4.956306526913831,
3.5046379548199162,
6.1318390874999995
],
[
4.956306526913... | [
[
4.248262737354713,
0,
2.4527356350000007
],
[
1.4160875791182377,
4.00530051979419,
2.4527356350000002
],
[
0,
0,
4.90547127
]
] | [
73,
73,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.114112 | 0 | 0 | 227 | 227 | [
"Ta",
"Cr"
] |
mp-567621 | mp-567621 | Er3(CuGe)4 | # generated using pymatgen
data_Er3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94960730
_cell_length_b 7.94960730
_cell_length_c 7.94960730
_cell_angle_alpha 149.55570867
_cell_angle_beta 130.61942190
_cell_angle_gamma 59.12586879
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17453200
_cell_length_b 6.64131000
_cell_length_c 13.82936401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.436256859055532,
0.7722549571921922,
1.0036289852807192
],
[
0.8369373445389494,
5.214496032715802,
3.0757421077438463
],
[
1.6365971017972403,
2.9933754949539972,
-1.9351181034877172
],
[
0.03794585393066857,
5.166224859484174,
0.13945884546764942
]... | [
[
4.02806889191413,
0,
-1.0960741070981845
],
[
-0.7548746883196497,
5.9867509899079945,
-2.77416209987725
],
[
0,
0,
7.9496073
]
] | [
68,
68,
68,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.622315 | 0 | 0 | 71 | 71 | [
"Cu",
"Er",
"Ge"
] |
mp-1106389 | mp-1106389 | KBiF6 | # generated using pymatgen
data_KBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45127000
_cell_length_b 5.45127000
_cell_length_c 10.12635900
_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_KBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45127000
_cell_length_b 5.45127000
_cell_length_c 10.12635900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.725635,
2.725635,
5.0631795
],
[
2.725635,
2.725635,
3.3379401783939963e-16
],
[
0,
0,
2.53158975
],
[
0,
0,
7.594769250000001
],
[
3.99761798799,
1.4536520120099998,
2.5315897500000006
],
[
1.4536520120099996,
3.99761798799... | [
[
5.45127,
0,
3.3379401783939963e-16
],
[
-3.3379401783939963e-16,
5.45127,
3.3379401783939963e-16
],
[
0,
0,
10.126359
]
] | [
19,
19,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.524637 | 2.631 | 0.002579 | 116 | 116 | [
"Bi",
"F",
"K"
] |
mp-1219833 | mp-1219833 | Pr3Si3Ni | # generated using pymatgen
data_Pr3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53096147
_cell_length_b 9.53096147
_cell_length_c 9.53096147
_cell_angle_alpha 155.70561098
_cell_angle_beta 153.69193665
_cell_angle_gamma 36.11188588
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01108400
_cell_length_b 4.33791600
_cell_length_c 18.12320601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7070503371533015,
4.21676643752397,
7.6916569038408085
],
[
2.646487033937136,
0.7801522049954686,
2.764376354142017
],
[
1.0744638611420412,
3.45242610471627,
4.991861276305453
],
[
3.3209867583740063,
1.5473950372869416,
5.898040666927584
],
[
... | [
[
3.921276802963615,
0,
-0.844027904168842
],
[
-0.21248333287937377,
4.2187492496713155,
-0.9871782250892993
],
[
0,
0,
9.53096147
]
] | [
59,
59,
59,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.681548 | 0 | 0.015227 | 44 | 44 | [
"Ni",
"Pr",
"Si"
] |
mp-867751 | mp-867751 | Ca2AgSn | # generated using pymatgen
data_Ca2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35025275
_cell_length_b 5.35025275
_cell_length_c 5.35025275
_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_Ca2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56640000
_cell_length_b 7.56640000
_cell_length_c 7.56640000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5444849327225179,
1.0921157693685417,
2.6751263749999996
],
[
4.633454798167553,
3.276347308105624,
8.025379124999999
],
[
3.0889698654450353,
2.184231538737082,
5.350252749999998
],
[
0,
0,
0
]
] | [
[
4.633454798167554,
0,
2.6751263749999996
],
[
1.544484932722517,
4.368463077474165,
2.6751263749999996
],
[
0,
0,
5.350252749999999
]
] | [
20,
20,
47,
50
] | [
1,
1,
1
] | -0.535527 | 0 | 0 | 225 | 225 | [
"Ca",
"Ag",
"Sn"
] |
mp-1103896 | mp-1103896 | Gd3BiO3 | # generated using pymatgen
data_Gd3BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03994765
_cell_length_b 7.03994765
_cell_length_c 12.08592882
_cell_angle_alpha 62.71847741
_cell_angle_beta 62.71847741
_cell_angle_gamma 32.34039378
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd3BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.52287601
_cell_length_b 3.92113200
_cell_length_c 12.08592882
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.50551426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8263323860150324,
1.3112480799902801,
6.349862564557615
],
[
4.844633228884583,
5.420799749015612,
6.178531556059145
],
[
1.521754422937442,
0.694208772127087,
2.566179948750336
],
[
4.1492111919621735,
6.037839056878806,
9.962214171866425
],
[
... | [
[
3.856534949801378,
0,
0.7088119333923378
],
[
1.8144306650982385,
6.732047829005894,
0.9737742573454722
],
[
0,
0,
10.845807929878948
]
] | [
64,
64,
64,
64,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.045857 | 0 | 0 | 12 | 12 | [
"Bi",
"Gd",
"O"
] |
mp-1039008 | mp-1039008 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58474327
_cell_length_b 5.58474327
_cell_length_c 9.65590919
_cell_angle_alpha 68.65381709
_cell_angle_beta 68.65381709
_cell_angle_gamma 33.86566712
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68525399
_cell_length_b 3.25311800
_cell_length_c 9.65590919
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.36452604
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3786466585359112,
1.379282497628441,
1.5290373632009489
],
[
1.1182283175822694,
3.886420984611597,
2.983447079173143
],
[
3.51209761893279,
1.3653076477377593,
8.071207647006556
],
[
3.251679277979148,
3.872446134720914,
9.525617362978753
],
[
... | [
[
3.2021911187427836,
0,
0.5733661494430121
],
[
1.4281348177722757,
5.251728632349356,
1.2526510712240697
],
[
0,
0,
9.22863750551262
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.020475 | 0 | 0.033011 | 12 | 12 | [
"Ce",
"Mg"
] |
mp-1068164 | mp-1068164 | Tb2InNi2 | # generated using pymatgen
data_Tb2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37908944
_cell_length_b 7.37908944
_cell_length_c 3.62239800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.69462819
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98183600
_cell_length_b 14.21086999
_cell_length_c 3.62239800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8111990000000004,
2.446878544994206,
1.3536340850907413
],
[
1.8111990000000002,
1.3872905726552958,
4.9511345974845655
],
[
0,
0,
0
],
[
4.934895716995364e-16,
3.0687309316784264,
3.572977982416863
],
[
1.2309184837874853e-16,
0.7654381859... | [
[
3.622398,
0,
2.218079057968887e-16
],
[
6.165814200782848e-16,
3.834169117649502,
-1.0743207574246938
],
[
0,
0,
7.37908944
]
] | [
65,
65,
49,
28,
28
] | [
1,
1,
1
] | -0.518443 | 0 | 0 | 65 | 65 | [
"In",
"Ni",
"Tb"
] |
mp-1225310 | mp-1225310 | Dy2Al3Fe | # generated using pymatgen
data_Dy2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38986032
_cell_length_b 5.38986032
_cell_length_c 5.38986094
_cell_angle_alpha 61.28812047
_cell_angle_beta 61.28812047
_cell_angle_gamma 61.28812287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49445806
_cell_length_b 5.49445806
_cell_length_c 13.07241980
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.342996957477334,
1.673223337467731,
3.9548476165971382
],
[
3.9181684210853867,
2.7981132546360046,
6.613648810811831
],
[
2.363579271531189,
4.6936314326175386e-17,
1.2946588718522423
],
[
0.7670034177501714,
2.235668296051868,
1.2946588718522423
],... | [
[
4.727158543062378,
0,
2.5893177437044845
],
[
1.534006835500343,
4.471336592103736,
2.5893177437044845
],
[
0,
0,
5.38986094
]
] | [
66,
66,
13,
13,
13,
26
] | [
1,
1,
1
] | -0.401282 | 0 | 0.012469 | 166 | 166 | [
"Al",
"Dy",
"Fe"
] |
mp-642690 | mp-642690 | CsGeI3 | # generated using pymatgen
data_CsGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25770611
_cell_length_b 6.25770611
_cell_length_c 5.98862791
_cell_angle_alpha 88.57680362
_cell_angle_beta 88.57680362
_cell_angle_gamma 92.31435517
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66920600
_cell_length_b 9.02665000
_cell_length_c 5.98862791
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.05484519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.478245209704877,
0.5291181112500702,
0.4464246943019699
],
[
5.18775892779675,
3.931864108674608,
3.6460158541999275
],
[
2.3503114229205897,
3.564052890315793,
3.363382885106865
],
[
5.389278611479799,
0.44501125842933414,
3.73325687139221
],
[
... | [
[
5.986780516546475,
0,
-0.14873900339348511
],
[
-0.1617482457877922,
6.250509276214031,
-0.25269952924025296
],
[
0,
0,
6.25770611
]
] | [
55,
32,
53,
53,
53
] | [
1,
1,
1
] | -1.063484 | 2.1808 | 0.008639 | 8 | 8 | [
"Cs",
"Ge",
"I"
] |
mp-676650 | mp-676650 | Li6Br3N | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33003220
_cell_length_b 6.33003220
_cell_length_c 6.38934449
_cell_angle_alpha 60.26421069
_cell_angle_beta 60.26421069
_cell_angle_gamma 89.74949126
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97156600
_cell_length_b 8.93242600
_cell_length_c 6.38934449
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.42083712
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3877397862506042,
0.6997137791919565,
1.4056293719836825
],
[
3.0215871558886285,
4.254199293383743,
-4.687471135137844
],
[
-0.5595959649833778,
3.814749026633584,
2.8405246216177042
],
[
4.361805287590755,
1.5304504678458488,
-2.523488959133109
],
... | [
[
5.51095683413377,
0,
-3.1142675584077755
],
[
-1.8025806316461954,
5.196228810705323,
-3.133562966695703
],
[
0,
0,
6.3852751656923
]
] | [
3,
3,
3,
3,
3,
3,
35,
35,
35,
7
] | [
1,
1,
1
] | -1.263197 | 2.0965 | 0.040552 | 8 | 8 | [
"Br",
"Li",
"N"
] |
mp-3333 | mp-3333 | Eu(NiGe)2 | # generated using pymatgen
data_Eu(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82430127
_cell_length_b 5.82430127
_cell_length_c 5.82430127
_cell_angle_alpha 138.38716000
_cell_angle_beta 138.38716000
_cell_angle_gamma 60.31055960
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13772000
_cell_length_b 4.13772000
_cell_length_c 10.07216400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5480952497014203,
2.870510759582476,
1.442384049165615
],
[
2.7612865720488387,
0.9568369198608253,
1.4423840493567843
],
[
2.09766821462551,
2.4259834633535333,
-0.3040141054152347
],
[
1.2117136071247483,
1.4013642160897672,
... | [
[
3.8678822332225478,
0,
-1.4697665855476305
],
[
-0.5585004114722892,
3.8273476794433017,
-1.46976658592997
],
[
0,
0,
5.82430127
]
] | [
63,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.576519 | 0 | 0 | 139 | 139 | [
"Eu",
"Ge",
"Ni"
] |
mp-865622 | mp-865622 | Li2HoIn | # generated using pymatgen
data_Li2HoIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84031138
_cell_length_b 4.84031138
_cell_length_c 4.84031138
_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_Li2HoIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84523400
_cell_length_b 6.84523400
_cell_length_c 6.84523400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.191832617306913,
2.964073269296673,
7.260467069999999
],
[
1.3972775391023045,
0.988024423098891,
2.4201556899999996
],
[
2.794555078204609,
1.976048846197782,
4.840311379999998
],
[
0,
0,
0
]
] | [
[
4.191832617306914,
0,
2.4201556899999996
],
[
1.3972775391023038,
3.952097692395564,
2.4201556899999996
],
[
0,
0,
4.840311379999999
]
] | [
3,
3,
67,
49
] | [
1,
1,
1
] | -0.277311 | 0 | 0 | 225 | 225 | [
"Ho",
"In",
"Li"
] |
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