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-752580 | mp-752580 | RbNO2 | # generated using pymatgen
data_RbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78213902
_cell_length_b 5.78213902
_cell_length_c 7.65195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998882
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78213902
_cell_length_b 5.78213902
_cell_length_c 7.65195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.754436014355969,
3.5120855294969786,
2.5506513333333363
],
[
1.1643379669357161,
5.007478997469201,
1.5028574808677196e-15
],
[
0.86336601580675,
1.4953934679722225,
5.101302666666668
],
[
-1.9806720560060727,
3.43062386116615,
6.376625782682
],
[
... | [
[
5.78213999709844,
0,
1.6379469532603695e-15
],
[
-2.8910699985492228,
5.007478997469201,
3.540539021534007e-16
],
[
0,
0,
7.651954
]
] | [
37,
37,
37,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.256621 | 2.3747 | 0.011657 | 152 | 152 | [
"N",
"O",
"Rb"
] |
mp-1029258 | mp-1029258 | Ca(ZnN)2 | # generated using pymatgen
data_Ca(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47922814
_cell_length_b 3.47922814
_cell_length_c 6.04689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47922814
_cell_length_b 3.47922814
_cell_length_c 6.04689200
_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,
3.023446
],
[
3.546999700676281e-17,
2.00873333093174,
5.204795773188001
],
[
1.7396139979537342,
1.0043666654658698,
0.8420962268120005
],
[
3.546999700676281e-17,
2.00873333093174,
1.4586312882400003
],
[
1.7396139979537342,
1.0043666... | [
[
3.4792279959074675,
0,
9.85585077229979e-16
],
[
-1.7396139979537344,
3.0130999963976106,
2.1304128025771994e-16
],
[
0,
0,
6.046892
]
] | [
20,
30,
30,
7,
7
] | [
1,
1,
1
] | -0.522983 | 0.6376 | 0 | 164 | 164 | [
"Ca",
"Zn",
"N"
] |
mp-20042 | mp-20042 | TlInS2 | # generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90852034
_cell_length_b 3.90852034
_cell_length_c 15.03170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000570
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90852034
_cell_length_b 3.90852034
_cell_length_c 15.03170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.106837584669362e-15,
2.2565853352378458,
3.7579270000000022
],
[
1.9542600016297944,
1.1282926676189227,
11.273781000000001
],
[
0,
0,
7.515854
],
[
0,
0,
0
],
[
1.9542600016297944,
1.1282926676189227,
1.447358068196001
],
[
-1... | [
[
3.9085200032595897,
0,
1.1071936055351207e-15
],
[
-1.9542600016297964,
3.384878002856768,
2.3932784618916623e-16
],
[
0,
0,
15.031708
]
] | [
81,
81,
49,
49,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.763494 | 0.7242 | 0.012582 | 194 | 194 | [
"In",
"S",
"Tl"
] |
mp-1186610 | mp-1186610 | PmNdMg2 | # generated using pymatgen
data_PmNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48493679
_cell_length_b 5.48493679
_cell_length_c 5.48493679
_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_PmNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75687200
_cell_length_b 7.75687200
_cell_length_c 7.75687200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1667297321945824,
2.2392160678198474,
5.484936789999999
],
[
1.583364866097293,
1.1196080339099237,
2.7424683950000004
],
[
4.750094598291874,
3.358824101729772,
8.227405184999999
]
] | [
[
4.750094598291873,
0,
2.7424683950000004
],
[
1.583364866097291,
4.4784321356396966,
2.7424683950000004
],
[
0,
0,
5.484936789999999
]
] | [
61,
60,
12,
12
] | [
1,
1,
1
] | -0.100821 | 0 | 0.005986 | 225 | 225 | [
"Mg",
"Nd",
"Pm"
] |
mp-567694 | mp-567694 | La2C2Cl | # generated using pymatgen
data_La2C2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82088820
_cell_length_b 7.82088820
_cell_length_c 6.77877636
_cell_angle_alpha 78.99258389
_cell_angle_beta 78.99258389
_cell_angle_gamma 31.43493348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2C2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.05691800
_cell_length_b 4.23726200
_cell_length_c 6.77877636
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.44064080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.402511578409569,
1.0059347039049407,
1.1662268607285724
],
[
1.6017942203994318,
4.327978203389565,
0.9745700298257733
],
[
0.3120751385608559,
5.638152295064306,
4.212500069579205
],
[
2.1127924965709943,
2.316108795579682,
4.404156900482005
],
[
... | [
[
4.07882742027226,
0,
-1.1478484794128092
],
[
-0.3642407033018343,
6.644086998969247,
-1.2943127902794107
],
[
0,
0,
7.8208882
]
] | [
57,
57,
57,
57,
6,
6,
6,
6,
17,
17
] | [
1,
1,
1
] | -1.064613 | 0 | 0 | 15 | 15 | [
"C",
"Cl",
"La"
] |
mp-5836 | mp-5836 | ThSiO4 | # generated using pymatgen
data_ThSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00445734
_cell_length_b 6.00445734
_cell_length_c 6.00445734
_cell_angle_alpha 106.30319597
_cell_angle_beta 106.30319597
_cell_angle_gamma 116.01200808
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20174400
_cell_length_b 7.20174400
_cell_length_c 6.36268800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2631917497452418,
2.384143612544916,
4.318884595102223
],
[
-0.986720333978612,
3.5762154188173745,
1.316655924915308
],
[
0,
0,
0
],
[
3.5131038334690956,
1.192071806272458,
1.3166559252891383
],
[
1.0889180747632423,
3.9747011822181313,
... | [
[
5.76301591719295,
0,
-1.6855727445239468
],
[
-3.2366324177024666,
4.768287225089832,
-1.6855727452716067
],
[
0,
0,
6.00445734
]
] | [
90,
90,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.826332 | 4.8735 | 0 | 141 | 141 | [
"Th",
"Si",
"O"
] |
mp-977588 | mp-977588 | LuNiSn | # generated using pymatgen
data_LuNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44275400
_cell_length_b 6.95805000
_cell_length_c 7.59485000
_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_LuNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44275400
_cell_length_b 6.95805000
_cell_length_c 7.59485000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1106884999999997,
3.56401758075,
1.5319040295500002
],
[
1.1106885,
0.08499258075,
2.26552097045
],
[
3.3320654999999992,
6.87305741925,
5.32932902955
],
[
3.3320654999999997,
3.39403241925,
6.06294597045
],
[
3.3320654999999997,
1.42269856... | [
[
4.442754,
0,
2.72040223274955e-16
],
[
-4.2605768304036207e-16,
6.95805,
4.2605768304036207e-16
],
[
0,
0,
7.59485
]
] | [
71,
71,
71,
71,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.653941 | 0 | 0 | 62 | 62 | [
"Lu",
"Ni",
"Sn"
] |
mp-971720 | mp-971720 | ZnGa3 | # generated using pymatgen
data_ZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16121800
_cell_length_b 4.16121800
_cell_length_c 4.16121800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16121800
_cell_length_b 4.16121800
_cell_length_c 4.16121800
_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,
0,
0
],
[
-1.2740055760635877e-16,
2.080609,
2.080609
],
[
2.080609,
0,
2.080609
],
[
2.080609,
2.080609,
2.5480111521271754e-16
]
] | [
[
4.161218,
0,
2.5480111521271754e-16
],
[
-2.5480111521271754e-16,
4.161218,
2.5480111521271754e-16
],
[
0,
0,
4.161218
]
] | [
30,
31,
31,
31
] | [
1,
1,
1
] | 0.036024 | 0 | 0.036024 | 221 | 221 | [
"Zn",
"Ga"
] |
mp-753034 | mp-753034 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61463700
_cell_length_b 4.62036400
_cell_length_c 8.74836300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61463700
_cell_length_b 4.62036400
_cell_length_c 8.74836300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.4954306298419997,
4.5349011270920006,
1.5812491155240003
],
[
3.573524131793,
0.15349311244400002,
4.3741815
],
[
3.4954306298419997,
4.5349011270920006,
7.167113884476
],
[
1.1192063701579997,
2.2247191270920004,
2.792932384476
],
[
1.04111286... | [
[
4.614637,
0,
2.825650215638472e-16
],
[
-2.829156991747831e-16,
4.620364,
2.829156991747831e-16
],
[
0,
0,
8.748363
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.543751 | 0 | 0.063227 | 31 | 31 | [
"F",
"O",
"V"
] |
mp-1220657 | mp-1220657 | Nb3S5 | # generated using pymatgen
data_Nb3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86418700
_cell_length_b 7.19049314
_cell_length_c 7.95103457
_cell_angle_alpha 108.06172063
_cell_angle_beta 97.09473806
_cell_angle_gamma 105.81044074
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86418700
_cell_length_b 7.19049314
_cell_length_c 7.95103457
_cell_angle_alpha 108.06172063
_cell_angle_beta 97.09473806
_cell_angle_gamma 105.81044074
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7521310372546055,
3.362794749667476,
6.170588380834058
],
[
-2.2254632009492266,
6.41955286967649,
-2.203682028047049
],
[
3.0198336065179525,
1.315693510354387,
0.7342103879857963
],
[
0.25081005618327584,
2.568879718458072,
2.1300006713871302
],
... | [
[
5.819286591640198,
0,
-0.7242877434594808
],
[
-2.251678238202995,
6.4546987041204265,
-2.2293499830704513
],
[
0,
0,
7.95103457
]
] | [
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.420471 | 0.0657 | 0.00023 | 1 | 1 | [
"Nb",
"S"
] |
mp-1220516 | mp-1220516 | Nd2MnCrO6 | # generated using pymatgen
data_Nd2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77534200
_cell_length_b 5.53672300
_cell_length_c 9.40742946
_cell_angle_alpha 54.36610440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53672300
_cell_length_b 5.77534200
_cell_length_c 9.40742946
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.63389560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6884168385422846,
3.2377780073820004,
1.9293948904159213
],
[
0.07987063004364138,
0.350107007382,
1.9139264880121754
],
[
2.8481580986295674,
2.5375639926180003,
5.757247866440271
],
[
5.456704307128211,
5.425234992618,
5.772716268844016
],
[
... | [
[
5.536574937171852,
0,
0.04049128066023773
],
[
-3.536377047140637e-16,
5.775342,
3.536377047140637e-16
],
[
0,
0,
7.6461514761959535
]
] | [
60,
60,
60,
60,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.032183 | 0.8221 | 0.020479 | 14 | 14 | [
"Cr",
"Mn",
"Nd",
"O"
] |
mp-1218983 | mp-1218983 | SmThB12 | # generated using pymatgen
data_SmThB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81870392
_cell_length_b 5.81870392
_cell_length_c 5.81870392
_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_SmThB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22889000
_cell_length_b 8.22889000
_cell_length_c 8.22889000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.3594302745467317,
2.3754759280553785,
5.818703920000001
],
[
4.532042771307541,
4.28036532381113,
7.849728341979919
],
[
1.1726124967608118,
1.9048893957557522,
2.0310244219799216
],
[
6.053350692845205,
4.28036532381113,
8... | [
[
5.039145411820097,
0,
2.9093519599999995
],
[
1.679715137273364,
4.750951856110756,
2.90935196
],
[
0,
0,
5.818703919999999
]
] | [
62,
90,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.465758 | 0 | 0.006107 | 225 | 225 | [
"B",
"Sm",
"Th"
] |
mp-1113667 | mp-1113667 | Rb2BiAuCl6 | # generated using pymatgen
data_Rb2BiAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68356229
_cell_length_b 7.68356229
_cell_length_c 7.68356229
_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_Rb2BiAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86619800
_cell_length_b 10.86619800
_cell_length_c 10.86619800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.218053378233381,
1.5684005847825517,
3.8417811450000023
],
[
6.654160134700136,
4.705201754347657,
11.525343435000002
],
[
0,
0,
0
],
[
4.436106756466758,
3.136801169565105,
7.683562290000001
],
[
3.3310725634308893,
4.69955551224244,
5... | [
[
6.654160134700136,
0,
3.841781145000001
],
[
2.2180533782333773,
6.27360233913021,
3.8417811450000006
],
[
0,
0,
7.683562289999999
]
] | [
37,
37,
83,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.544631 | 0.999 | 0.039008 | 225 | 225 | [
"Au",
"Bi",
"Cl",
"Rb"
] |
mp-19873 | mp-19873 | DySiRu | # generated using pymatgen
data_DySiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34137600
_cell_length_b 7.00278500
_cell_length_c 7.10908600
_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_DySiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34137600
_cell_length_b 7.00278500
_cell_length_c 7.10908600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0853439999999996,
6.90463396544,
5.78235282525
],
[
3.2560320000000003,
0.09815103456,
1.3267331747500002
],
[
1.0853439999999999,
3.4032414654400003,
4.88127617475
],
[
3.2560320000000003,
3.5995435345600004,
2.2278098252500005
],
[
1.08534399... | [
[
4.341376,
0,
2.65832611114757e-16
],
[
-4.2879691176835493e-16,
7.002785,
4.2879691176835493e-16
],
[
0,
0,
7.109086
]
] | [
66,
66,
66,
66,
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.807589 | 0 | 0 | 62 | 62 | [
"Dy",
"Ru",
"Si"
] |
mp-1177070 | mp-1177070 | Li5SbS | # generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30626400
_cell_length_b 4.30771300
_cell_length_c 12.82165300
_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_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30626400
_cell_length_b 4.30771300
_cell_length_c 12.82165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2833399224198653e-16,
2.095853144455,
3.20541325
],
[
-1.3543735461278553e-16,
2.2118598555449998,
9.61623975
],
[
-2.612913686516435e-16,
4.267211882373999,
1.3656727259890002
],
[
-2.479978203128567e-18,
0.040501117626,
7.776499225988999
],
[
... | [
[
4.306264,
0,
2.636826211941739e-16
],
[
-2.637713468547721e-16,
4.307713,
2.637713468547721e-16
],
[
0,
0,
12.821653
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
16,
16
] | [
1,
1,
1
] | -0.983907 | 1.3933 | 0.052082 | 51 | 51 | [
"Li",
"S",
"Sb"
] |
mp-754266 | mp-754266 | Li8TiS6 | # generated using pymatgen
data_Li8TiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23144355
_cell_length_b 7.23144355
_cell_length_c 7.23144327
_cell_angle_alpha 55.37846043
_cell_angle_beta 55.37846043
_cell_angle_gamma 55.37845230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li8TiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72055039
_cell_length_b 6.72055039
_cell_length_c 18.30700883
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.453099866789257,
2.8656210565924494,
7.008644958686404
],
[
4.541910516203813,
4.284598347852839,
8.559861828351503
],
[
4.81855582417962,
0.570174525891202,
7.3714233274177055
],
[
5.338974699707348,
3.652801021854131,
4.288993663532208
],
[
2... | [
[
5.9509200434413945,
0,
3.1228758245995887
],
[
2.156062106699212,
5.546606670342535,
3.1228758245995882
],
[
0,
0,
7.23144327
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
22,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.492436 | 1.0413 | 0.042909 | 148 | 148 | [
"Li",
"S",
"Ti"
] |
mp-771648 | mp-771648 | RbCrO2 | # generated using pymatgen
data_RbCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17667852
_cell_length_b 12.70234775
_cell_length_c 3.17667800
_cell_angle_alpha 82.81519956
_cell_angle_beta 60.00085486
_cell_angle_gamma 82.81517224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17667826
_cell_length_b 3.17667826
_cell_length_c 18.85377550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.351254442916672,
1.3719029178955202,
5.953828538496485
],
[
0.0000015507835094763233,
0.000002743811323545566,
0.000037709736009563796
],
[
1.175631123500991,
0.685955574664745,
9.328106403154603
],
[
0.3751540373697406,
2.057847517314971,
2.9769345040... | [
[
3.151734781118226,
0,
-0.39730880800586194
],
[
-1.6009512713665266,
2.7438113234136874,
0.0000015678590984887295
],
[
0,
0,
12.70234775
]
] | [
37,
37,
24,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.00004 | 2.8981 | 0 | 166 | 166 | [
"Cr",
"O",
"Rb"
] |
mp-1223089 | mp-1223089 | La3Nd(CuO4)2 | # generated using pymatgen
data_La3Nd(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00406600
_cell_length_b 4.00406600
_cell_length_c 12.61931800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_La3Nd(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00406600
_cell_length_b 4.00406600
_cell_length_c 12.61931800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
8.193294120588
],
[
0,
0,
4.406438697876
],
[
2.002033,
2.002033,
10.741399430466
],
[
2.002033,
2.002033,
1.8920900636480005
],
[
0,
0,
0.015168420236
],
[
2.002033,
2.002033,
6.309898767042
],
[
2.002033,
... | [
[
4.004066,
0,
2.451783305237373e-16
],
[
-2.451783305237373e-16,
4.004066,
2.451783305237373e-16
],
[
0,
0,
12.619318
]
] | [
57,
57,
57,
60,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.056786 | 0 | 0 | 99 | 99 | [
"Cu",
"La",
"Nd",
"O"
] |
mp-1206824 | mp-1206824 | NpGa5Fe | # generated using pymatgen
data_NpGa5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33308600
_cell_length_b 4.33308600
_cell_length_c 6.66214000
_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_NpGa5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33308600
_cell_length_b 4.33308600
_cell_length_c 6.66214000
_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
],
[
-1.326624975082552e-16,
2.166543,
2.05151940518
],
[
-1.326624975082552e-16,
2.166543,
4.61062059482
],
[
2.166543,
0,
2.05151940518
],
[
2.166543,
0,
4.61062059482
],
[
2.166543,
2.166543,
2.653249950165104e-... | [
[
4.333086,
0,
2.653249950165104e-16
],
[
-2.653249950165104e-16,
4.333086,
2.653249950165104e-16
],
[
0,
0,
6.66214
]
] | [
93,
31,
31,
31,
31,
31,
26
] | [
1,
1,
1
] | -0.145423 | 0 | 0.065145 | 123 | 123 | [
"Fe",
"Ga",
"Np"
] |
mp-978265 | mp-978265 | Mg2ZnPd | # generated using pymatgen
data_Mg2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57206335
_cell_length_b 4.57206335
_cell_length_c 4.57206335
_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_Mg2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46587400
_cell_length_b 6.46587400
_cell_length_c 6.46587400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.959523008811783,
2.7998055697949735,
6.858095025
],
[
1.319841002937261,
0.9332685232649912,
2.2860316750000003
],
[
0,
0,
0
],
[
2.639682005874522,
1.866537046529982,
4.57206335
]
] | [
[
3.9595230088117828,
0,
2.2860316750000003
],
[
1.3198410029372611,
3.733074093059965,
2.2860316750000003
],
[
0,
0,
4.57206335
]
] | [
12,
12,
30,
46
] | [
1,
1,
1
] | -0.428056 | 0 | 0.006839 | 225 | 225 | [
"Mg",
"Zn",
"Pd"
] |
mp-1184488 | mp-1184488 | In3Bi | # generated using pymatgen
data_In3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92631300
_cell_length_b 4.92631300
_cell_length_c 4.92631300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92631300
_cell_length_b 4.92631300
_cell_length_c 4.92631300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
-1.508248361761999e-16,
2.4631565,
2.4631565
],
[
2.4631565,
0,
2.4631565
],
[
2.4631565,
2.4631565,
3.016496723523998e-16
],
[
0,
0,
0
]
] | [
[
4.926313,
0,
3.016496723523998e-16
],
[
-3.016496723523998e-16,
4.926313,
3.016496723523998e-16
],
[
0,
0,
4.926313
]
] | [
49,
49,
49,
83
] | [
1,
1,
1
] | 0.038305 | 0 | 0.038887 | 221 | 221 | [
"Bi",
"In"
] |
mp-1187656 | mp-1187656 | YbCeAu2 | # generated using pymatgen
data_YbCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14242417
_cell_length_b 5.14242417
_cell_length_c 5.14242417
_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_YbCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27248600
_cell_length_b 7.27248600
_cell_length_c 7.27248600
_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
],
[
2.968979978836738,
2.0993858762425504,
5.142424169999999
],
[
1.4844899894183685,
1.0496929381212743,
2.571212084999999
],
[
4.453469968255107,
3.1490788143638255,
7.713636254999999
]
] | [
[
4.453469968255107,
0,
2.5712120849999995
],
[
1.4844899894183683,
4.198771752485101,
2.5712120849999995
],
[
0,
0,
5.14242417
]
] | [
70,
58,
79,
79
] | [
1,
1,
1
] | -0.798002 | 0 | 0.000199 | 225 | 225 | [
"Au",
"Ce",
"Yb"
] |
mp-1183204 | mp-1183204 | Ba2CdHg | # generated using pymatgen
data_Ba2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01240451
_cell_length_b 6.01240451
_cell_length_c 6.01240451
_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_Ba2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50282400
_cell_length_b 8.50282400
_cell_length_c 8.50282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7356316811627097,
1.2272769313923588,
3.006202255
],
[
5.20689504348813,
3.6818307941770794,
9.018606765000001
],
[
3.4712633623254194,
2.454553862784719,
6.01240451
],
[
0,
0,
0
]
] | [
[
5.20689504348813,
0,
3.006202255000001
],
[
1.7356316811627102,
4.90910772556944,
3.0062022550000007
],
[
0,
0,
6.01240451
]
] | [
56,
56,
48,
80
] | [
1,
1,
1
] | -0.422488 | 0 | 0.007916 | 225 | 225 | [
"Ba",
"Cd",
"Hg"
] |
mp-1017540 | mp-1017540 | ZrCd | # generated using pymatgen
data_ZrCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10589500
_cell_length_b 3.10589500
_cell_length_c 9.28968600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10589500
_cell_length_b 3.10589500
_cell_length_c 9.28968600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
-9.509060925594421e-17,
1.5529475,
8.150742627342
],
[
1.5529475,
0,
1.138943372658
],
[
-9.509060925594421e-17,
1.5529475,
3.50899309278
],
[
1.5529475,
0,
5.78069290722
]
] | [
[
3.105895,
0,
1.9018121851188842e-16
],
[
-1.9018121851188842e-16,
3.105895,
1.9018121851188842e-16
],
[
0,
0,
9.289686
]
] | [
40,
40,
48,
48
] | [
1,
1,
1
] | -0.110372 | 0 | 0.001693 | 129 | 129 | [
"Zr",
"Cd"
] |
mp-2533 | mp-2533 | NbO2 | # generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00425300
_cell_length_b 5.00425300
_cell_length_c 2.93313400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00425300
_cell_length_b 5.00425300
_cell_length_c 2.93313400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | [
[
1.4665669999999997,
2.5021265,
2.5021265000000006
],
[
0,
0,
0
],
[
1.4665669999999997,
3.9453030226700005,
1.0589499773300002
],
[
1.466567,
1.05894997733,
3.9453030226700005
],
[
-8.836907545462114e-17,
1.44317652267,
1.44317652267
],... | [
[
2.933134,
0,
1.7960265822851363e-16
],
[
-3.06422120928677e-16,
5.004253,
3.06422120928677e-16
],
[
0,
0,
5.004253
]
] | [
41,
41,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.870073 | 0 | 0.027555 | 136 | 136 | [
"Nb",
"O"
] |
mp-1112143 | mp-1112143 | Cs2NaPrCl6 | # generated using pymatgen
data_Cs2NaPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86446425
_cell_length_b 7.86446425
_cell_length_c 7.86446425
_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_Cs2NaPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12203200
_cell_length_b 11.12203200
_cell_length_c 11.12203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2702752758848437,
1.6053270427383317,
3.932232125
],
[
6.810825827654534,
4.8159811282149985,
11.796696375
],
[
4.540550551769689,
3.2106540854766648,
7.86446425
],
[
0,
0,
0
],
[
3.395750622253101,
4.829645672002788,
5.881612607576
]... | [
[
6.810825827654533,
0,
3.932232124999999
],
[
2.270275275884844,
6.421308170953332,
3.9322321250000005
],
[
0,
0,
7.86446425
]
] | [
55,
55,
11,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.475084 | 5.0081 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Na",
"Pr"
] |
mp-1001022 | mp-1001022 | Cu2PPd2 | # generated using pymatgen
data_Cu2PPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04314095
_cell_length_b 5.04314095
_cell_length_c 5.49003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.87756864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2PPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01426800
_cell_length_b 7.24797400
_cell_length_c 5.49003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0348201463116589,
4.3170001443960375,
3.6417069065400005
],
[
3.8430878882926707,
0.7234332422520541,
3.64170690654
],
[
4.280777698329683,
1.1757062896026005,
0.8966879065399996
],
[
0.597130336274647,
3.864727097045491,
0.8966879065399995
],
[
... | [
[
5.04314095,
0,
3.0880332110332207e-16
],
[
-0.16523291539567,
5.0404333866480915,
3.0880332110332207e-16
],
[
0,
0,
5.490038
]
] | [
29,
29,
29,
29,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.277337 | 0 | 0.004424 | 37 | 37 | [
"Cu",
"P",
"Pd"
] |
mp-1210445 | mp-1210445 | Na3LuCl6 | # generated using pymatgen
data_Na3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96032732
_cell_length_b 7.26362100
_cell_length_c 10.20192298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.51860115
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96032732
_cell_length_b 7.26362100
_cell_length_c 12.29796586
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.94973352
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
5.10096149
],
[
3.4800211030505936,
3.6318105,
-0.031499566776737396
],
[
6.860360481625407,
4.0545387149579994,
2.573284288076838
],
[
0.09968172447578103,
3.2090822850419998,
7.565639558369687
],
[
3.579702827526375,
0.422728214958,
... | [
[
6.960042206101188,
0,
-0.06299913355347524
],
[
-4.447685103934748e-16,
7.263621,
4.447685103934748e-16
],
[
0,
0,
10.20192298
]
] | [
11,
11,
11,
11,
11,
11,
71,
71,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.364644 | 5.6241 | 0 | 14 | 14 | [
"Cl",
"Lu",
"Na"
] |
mp-7926 | mp-7926 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47488416
_cell_length_b 3.47488416
_cell_length_c 28.52158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47488416
_cell_length_b 3.47488416
_cell_length_c 28.52158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.083874803261832e-16,
2.00622533530069,
17.8563629827
],
[
1.7374420017409447,
1.003112667650345,
3.5955729827000003
],
[
5.083874803261832e-16,
2.00622533530069,
25.05883201536
],
[
1.7374420017409447,
1.003112667650345,
10.798042015360002
],
[
... | [
[
3.4748840034818884,
0,
9.843545243270688e-16
],
[
-1.7374420017409444,
3.0093380029510355,
2.1277528819759198e-16
],
[
0,
0,
28.52158
]
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.126321 | 0 | 0.006817 | 186 | 186 | [
"Ta",
"Se"
] |
mp-1010953 | mp-1010953 | MgNi | # generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04645300
_cell_length_b 3.04645300
_cell_length_c 3.04645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04645300
_cell_length_b 3.04645300
_cell_length_c 3.04645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
1.5232265,
1.5232265,
1.5232265000000003
]
] | [
[
3.046453,
0,
1.8654144576014258e-16
],
[
-1.8654144576014258e-16,
3.046453,
1.8654144576014258e-16
],
[
0,
0,
3.046453
]
] | [
12,
28
] | [
1,
1,
1
] | -0.152565 | 0 | 0.044288 | 221 | 221 | [
"Mg",
"Ni"
] |
mp-21130 | mp-21130 | Np(CoSi)2 | # generated using pymatgen
data_Np(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54211829
_cell_length_b 5.54211829
_cell_length_c 5.54211829
_cell_angle_alpha 139.52482939
_cell_angle_beta 139.52482939
_cell_angle_gamma 58.57549304
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Np(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83419000
_cell_length_b 3.83419000
_cell_length_c 9.66738200
_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
],
[
2.5758756994127205,
0.8910264767223188,
1.4447600501150808
],
[
0.5326444976564569,
2.673079430166956,
1.4447600500473128
],
[
1.9342456074243248,
2.2177292595027827,
-0.29561561810535236
],
[
1.1742745896448525,
1.34637664738649... | [
[
3.5974913002908515,
0,
-1.3262990948510351
],
[
-0.48897110322167453,
3.5641059068892744,
-1.3262990949865714
],
[
0,
0,
5.54211829
]
] | [
93,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.491815 | 0 | 0 | 139 | 139 | [
"Co",
"Np",
"Si"
] |
mp-553932 | mp-553932 | GaPO4 | # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00549664
_cell_length_b 5.00549664
_cell_length_c 7.00209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.09092743
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07322201
_cell_length_b 7.08445601
_cell_length_c 7.00209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0.9431407263050452,
4.068807924577584,
3.064982719159416e-16
],
[
4.070299548604399,
0.9366824122141792,
3.5010490000000005
],
[
1.586187328257774,
1.5836720711865353,
1.7505245000000003
],
[
3.4272529466516697,
3.4218182656052276,
5.2515735
],
[
... | [
[
5.00549664,
0,
3.0649827191594155e-16
],
[
0.00794363490944428,
5.0054903367917625,
3.0649827191594155e-16
],
[
0,
0,
7.002098
]
] | [
31,
31,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.585854 | 4.448 | 0.006415 | 20 | 20 | [
"Ga",
"P",
"O"
] |
mp-2341 | mp-2341 | Li3N | # generated using pymatgen
data_Li3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56452594
_cell_length_b 3.56452594
_cell_length_c 6.34898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999890
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56452594
_cell_length_b 3.56452594
_cell_length_c 6.34898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
4.761735
],
[
0,
0,
1.587245
],
[
1.7822629996327852,
1.0289899997933696,
2.6878216360600002
],
[
1.6414551202472076e-16,
2.0579799995867396,
5.862311636060001
],
[
1.6414551202472076e-16,
2.0579799995867396,
3.6611583639400003
],... | [
[
3.5645259992655696,
0,
1.009748035025831e-15
],
[
-1.782262999632785,
3.0869699993801087,
2.182642641449355e-16
],
[
0,
0,
6.34898
]
] | [
3,
3,
3,
3,
3,
3,
7,
7
] | [
1,
1,
1
] | -0.445376 | 1.4226 | 0.011415 | 194 | 194 | [
"Li",
"N"
] |
mp-758252 | mp-758252 | LiV2F5 | # generated using pymatgen
data_LiV2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52449204
_cell_length_b 5.52449204
_cell_length_c 10.40709500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.43162124
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18978400
_cell_length_b 10.22378400
_cell_length_c 10.40709500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.91462158424772e-16,
1.846578970627147,
7.80532125
],
[
2.094891999442246,
3.2653130284957066,
2.6017737500000013
],
[
3.6107146756860965e-16,
1.4651602610045935,
4.5375662696650005
],
[
3.6107146756860965e-16,
1.4651602610045935,
0.6659812303350011
]... | [
[
4.189783998884492,
0,
1.1868692109211594e-15
],
[
-2.0948919994422455,
5.111891999122853,
3.382775746850516e-16
],
[
0,
0,
10.407095
]
] | [
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.977754 | 2.2369 | 0.063697 | 63 | 63 | [
"F",
"Li",
"V"
] |
mp-1228386 | mp-1228386 | Ba2CeZrO6 | # generated using pymatgen
data_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35918900
_cell_length_b 6.18021651
_cell_length_c 6.18021651
_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_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18021651
_cell_length_b 6.18021651
_cell_length_c 4.35918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1795945,
3.090108255,
3.2267623056843694e-16
],
[
2.1795945,
0,
3.090108255
],
[
0,
0,
0
],
[
-1.8921455917522816e-16,
3.090108255,
3.090108255
],
[
-9.749015261120786e-17,
1.59213501687318,
1.5921350168731803
],
[
-2.8093896573... | [
[
4.359189,
0,
2.6692334278641754e-16
],
[
-3.7842911835045633e-16,
6.18021651,
3.7842911835045633e-16
],
[
0,
0,
6.18021651
]
] | [
56,
56,
58,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.583111 | 2.3379 | 0.031777 | 123 | 123 | [
"Ba",
"Ce",
"O",
"Zr"
] |
mp-1025127 | mp-1025127 | UB2Rh2C | # generated using pymatgen
data_UB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80080957
_cell_length_b 5.80080957
_cell_length_c 5.80080957
_cell_angle_alpha 141.80179198
_cell_angle_beta 141.80179198
_cell_angle_gamma 55.12747868
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_UB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79608600
_cell_length_b 3.79608600
_cell_length_c 10.28479600
_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
],
[
2.041222587075301,
2.302572363061545,
0.09418769334770802
],
[
1.1158132888954877,
1.2586774502769,
3.222439495866334
],
[
0.5742135262504202,
2.6709373600038337,
1.6583135946101315
],
[
2.5828223497203684,
0.8903124533346111,
... | [
[
3.5871267614553424,
0,
-1.2420911903991994
],
[
-0.4300908854845539,
3.561249813338445,
-1.242091190386758
],
[
0,
0,
5.80080957
]
] | [
92,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | -0.432408 | 0 | 0.041298 | 139 | 139 | [
"U",
"B",
"Rh",
"C"
] |
mp-510283 | mp-510283 | CsGaSe3 | # generated using pymatgen
data_CsGaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.29842600
_cell_length_b 6.91203500
_cell_length_c 7.96936651
_cell_angle_alpha 73.47369705
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsGaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91203500
_cell_length_b 13.29842600
_cell_length_c 7.96936651
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.52630295
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.21160574440543603,
5.7058520385087785,
5.573490022433999
],
[
1.4006932438826418,
1.9342939642479295,
12.222703022433999
],
[
4.856710743882642,
1.9342939642479295,
7.724935977566001
],
[
3.244411755594564,
5.705852038508779,
1.0757229775660013
],
... | [
[
6.912035,
0,
4.232400769172238e-16
],
[
-2.2669300005227946,
7.640146002756708,
4.879829593851807e-16
],
[
0,
0,
13.298426
]
] | [
55,
55,
55,
55,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.072717 | 1.7059 | 0 | 14 | 14 | [
"Cs",
"Ga",
"Se"
] |
mp-1185508 | mp-1185508 | LuScCu2 | # generated using pymatgen
data_LuScCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72252436
_cell_length_b 4.72252436
_cell_length_c 4.72252436
_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_LuScCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67865800
_cell_length_b 6.67865800
_cell_length_c 6.67865800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.726550710500566,
1.927962496643948,
4.7225243599999995
],
[
0,
0,
0
],
[
1.3632753552502825,
0.9639812483219742,
2.3612621799999993
],
[
4.089826065750849,
2.8919437449659227,
7.08378654
]
] | [
[
4.089826065750848,
0,
2.3612621800000007
],
[
1.3632753552502825,
3.8559249932878967,
2.36126218
],
[
0,
0,
4.7225243599999995
]
] | [
71,
21,
29,
29
] | [
1,
1,
1
] | -0.27912 | 0 | 0 | 225 | 225 | [
"Cu",
"Lu",
"Sc"
] |
mp-22880 | mp-22880 | FeBr2 | # generated using pymatgen
data_FeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72800162
_cell_length_b 3.72800162
_cell_length_c 6.55784100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999328
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72800162
_cell_length_b 3.72800162
_cell_length_c 6.55784100
_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
],
[
-5.820529983422206e-16,
2.152362665972546,
5.058266056371
],
[
1.864000999331712,
1.0761813329862728,
1.499574943629001
]
] | [
[
3.728001998663424,
0,
1.056057016696852e-15
],
[
-1.8640009993317133,
3.228543998958819,
2.2827426255745736e-16
],
[
0,
0,
6.557841
]
] | [
26,
35,
35
] | [
1,
1,
1
] | -0.796669 | 0.5075 | 0 | 164 | 164 | [
"Fe",
"Br"
] |
mp-21126 | mp-21126 | V2PbO6 | # generated using pymatgen
data_V2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71437700
_cell_length_b 8.33687242
_cell_length_c 9.67269543
_cell_angle_alpha 108.44912975
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.87166742
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.25475817
_cell_length_b 3.71437700
_cell_length_c 9.67269543
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.94254086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8571902592685758,
1.5079977108026925,
7.6248820838581155
],
[
-0.000002258429626360715,
6.179239879248194,
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],
[
1.8571881654652589,
5.151940509426564,
1.725715482610816
],
[
-1.6462630948931962e-7,
2.5352970806243227,
5.308662293645... | [
[
3.714377,
0,
2.274399951938274e-16
],
[
-1.8571889991610506,
7.687237590050887,
-2.6383079810477916
],
[
0,
0,
9.67269543
]
] | [
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23,
23,
23,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.212234 | 2.2643 | 0 | 12 | 12 | [
"O",
"Pb",
"V"
] |
mp-9023 | mp-9023 | ScSiAu | # generated using pymatgen
data_ScSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26165792
_cell_length_b 4.26165792
_cell_length_c 6.86278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26165792
_cell_length_b 4.26165792
_cell_length_c 6.86278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.419255869507098e-16,
2.460469332306143,
6.862784000000001
],
[
6.419255869507098e-16,
2.460469332306143,
3.431392
],
[
0,
0,
2.0338478034559997
],
[
0,
0,
4.828936196544
],
[
2.1308289989710376,
1.230234666153071,
5.380566774464001
],... | [
[
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0,
1.2072294577906716e-15
],
[
-2.1308289989710354,
3.690703998459213,
2.6095128653944835e-16
],
[
0,
0,
6.862784
]
] | [
21,
21,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.720268 | 0 | 0 | 187 | 187 | [
"Sc",
"Si",
"Au"
] |
mp-1206466 | mp-1206466 | SbPbBrO2 | # generated using pymatgen
data_SbPbBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07362690
_cell_length_b 7.07362690
_cell_length_c 5.56987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.97317332
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SbPbBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75723200
_cell_length_b 12.92281199
_cell_length_c 5.56987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.17740925,
0.39640874057408293,
0.889787944875556
],
[
1.3924697500000018,
4.8625360519924765,
3.8409305194954393
],
[
4.177409250000001,
2.038998074973907,
4.576780784673922
],
[
1.3924697500000014,
3.2199467175926535,
0.1539376796970736
],
[
4... | [
[
5.569879,
0,
3.4105672444940306e-16
],
[
2.0134231422205205e-15,
5.258944792566559,
-2.3429084356290035
],
[
0,
0,
7.0736269
]
] | [
51,
51,
82,
82,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.626472 | 1.8828 | 0 | 63 | 63 | [
"Br",
"O",
"Pb",
"Sb"
] |
mp-1187436 | mp-1187436 | Ti2CuRe | # generated using pymatgen
data_Ti2CuRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38475077
_cell_length_b 4.38475077
_cell_length_c 4.38475077
_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_Ti2CuRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20097401
_cell_length_b 6.20097401
_cell_length_c 6.20097401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.797305556083379,
2.685100508943911,
6.577126155
],
[
1.2657685186944596,
0.895033502981303,
2.192375385
],
[
2.5315370373889188,
1.7900670059626078,
4.384750770000001
],
[
0,
0,
0
]
] | [
[
3.7973055560833786,
0,
2.1923753849999996
],
[
1.2657685186944605,
3.580134011925214,
2.1923753849999996
],
[
0,
0,
4.38475077
]
] | [
22,
22,
29,
75
] | [
1,
1,
1
] | -0.270809 | 0 | 0 | 225 | 225 | [
"Cu",
"Re",
"Ti"
] |
mp-610631 | mp-610631 | LaGeAu | # generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55606745
_cell_length_b 4.55606745
_cell_length_c 8.19178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55606745
_cell_length_b 4.55606745
_cell_length_c 8.19178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
8.114754673854
],
[
0,
0,
4.018863673854
],
[
2.2780339973608137,
1.3152233319359288,
1.8173959873920014
],
[
1.0156295066169098e-15,
2.6304466638718575,
5.913286987392001
],
[
1.0156295066169098e-15,
2.6304466638718575,
2.053245582... | [
[
4.5560679947216265,
0,
1.2906290222212203e-15
],
[
-2.2780339973608124,
3.945669995807786,
2.7897867096709717e-16
],
[
0,
0,
8.191782
]
] | [
57,
57,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.876957 | 0 | 0 | 186 | 186 | [
"Au",
"Ge",
"La"
] |
mp-1218875 | mp-1218875 | Sr2(AlAg)5 | # generated using pymatgen
data_Sr2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51110800
_cell_length_b 5.51429800
_cell_length_c 10.03019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51110800
_cell_length_b 5.51429800
_cell_length_c 10.03019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.688266848811163e-16,
2.757149,
1.688266848811163e-16
],
[
0,
0,
5.0150965
],
[
2.255554,
0,
1.3811284932020047e-16
],
[
2.2555539999999996,
4.143233973876,
2.526415043033001
],
[
2.255554,
1.3710640261240001,
7.503777956967
],
[
... | [
[
4.511108,
0,
2.7622569864040093e-16
],
[
-3.376533697622326e-16,
5.514298,
3.376533697622326e-16
],
[
0,
0,
10.030193
]
] | [
38,
38,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.268067 | 0 | 0 | 47 | 47 | [
"Ag",
"Al",
"Sr"
] |
mp-3103 | mp-3103 | Nb4AlC3 | # generated using pymatgen
data_Nb4AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16040250
_cell_length_b 3.16040250
_cell_length_c 24.36537800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001055
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb4AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16040250
_cell_length_b 3.16040250
_cell_length_c 24.36537800
_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,
16.013754844452
],
[
0,
0,
3.8310658444519996
],
[
0,
0,
8.351623155548003
],
[
0,
0,
20.534312155548
],
[
1.580200998016055,
0.9123296655556109,
13.527194923418001
],
[
-3.582022089290067e-16,
1.8246593311112216,
1.... | [
[
3.1604019960321095,
0,
8.952690220362115e-16
],
[
-1.5802009980160552,
2.736988996666833,
1.9351884028211468e-16
],
[
0,
0,
24.365378
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.519724 | 0 | 0.006759 | 194 | 194 | [
"Nb",
"Al",
"C"
] |
mp-1113009 | mp-1113009 | Cs2LiPrF6 | # generated using pymatgen
data_Cs2LiPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44301557
_cell_length_b 6.44301557
_cell_length_c 6.44301557
_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_Cs2LiPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11180000
_cell_length_b 9.11180000
_cell_length_c 9.11180000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8599383868662254,
1.3151750459422766,
3.221507785000002
],
[
5.579815160598675,
3.945525137826828,
9.664523355
],
[
3.7198767737324494,
2.6303500918845524,
6.443015570000001
],
[
0,
0,
0
],
[
2.8074058806429742,
3.920778804162379,
4.862... | [
[
5.579815160598676,
0,
3.2215077850000013
],
[
1.8599383868662251,
5.260700183769104,
3.221507785000001
],
[
0,
0,
6.44301557
]
] | [
55,
55,
3,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.513751 | 6.9979 | 0.02327 | 225 | 225 | [
"Cs",
"F",
"Li",
"Pr"
] |
mp-768305 | mp-768305 | Sr2HfO4 | # generated using pymatgen
data_Sr2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04503557
_cell_length_b 7.04503557
_cell_length_c 7.04503557
_cell_angle_alpha 146.03241834
_cell_angle_beta 146.03241834
_cell_angle_gamma 48.79861333
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11572600
_cell_length_b 4.11572600
_cell_length_c 12.83166800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.311790504137951,
2.5385080608972364,
0.5241484984324466
],
[
1.257258014523212,
1.380557450505203,
4.116470465816151
],
[
0,
0,
0
],
[
1.9681143071275229,
1.2158976823408344e-17,
-0.6011041516025669
],
[
3.7526385664581046,
1.95953275570121... | [
[
3.9362286142550458,
0,
-1.2022083032051338
],
[
-0.36718009559388287,
3.919065511402439,
-1.2022083025462684
],
[
0,
0,
7.04503557
]
] | [
38,
38,
72,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.584095 | 3.7158 | 0.018611 | 139 | 139 | [
"Sr",
"Hf",
"O"
] |
mp-772156 | mp-772156 | ErAsO4 | # generated using pymatgen
data_ErAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93358668
_cell_length_b 5.93358668
_cell_length_c 5.93358668
_cell_angle_alpha 106.53156834
_cell_angle_beta 106.53156834
_cell_angle_gamma 115.52550473
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09780200
_cell_length_b 7.09780200
_cell_length_c 6.33026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.4741737561506607,
1.1810787704902501,
1.2784293211989448
],
[
-0.9540999914101856,
3.5432363114707504,
1.2784293209039062
],
[
1.260036882370238,
2.3621575409805002,
-1.6883640189485747
],
[
-1.5423499701763834,
4.3872399251781... | [
[
5.688310629931084,
0,
-1.6883640186535365
],
[
-3.168236865190608,
4.7243150819610005,
-1.688364019243614
],
[
0,
0,
5.933586680000001
]
] | [
68,
68,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.854502 | 3.5992 | 0 | 141 | 141 | [
"As",
"Er",
"O"
] |
mp-1220320 | mp-1220320 | Nd2Al3Ga | # generated using pymatgen
data_Nd2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68950457
_cell_length_b 5.68950457
_cell_length_c 5.68950508
_cell_angle_alpha 59.72576546
_cell_angle_beta 59.72576546
_cell_angle_gamma 59.72577711
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66590563
_cell_length_b 5.66590563
_cell_length_c 13.96519682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8179578821523754,
0.5771903671245066,
4.264897572527931
],
[
5.742499947109538,
4.052183767656585,
7.067011843782067
],
[
0.8234372742006798,
2.314687067390546,
1.4106010840774996
],
[
4.103666188831637,
4.629374134781092,
4.231803252232499
],
[
... | [
[
4.913583280860554,
0,
2.8212021681549992
],
[
1.6468745484013596,
4.629374134781092,
2.8212021681549992
],
[
0,
0,
5.68950508
]
] | [
60,
60,
13,
13,
13,
31
] | [
1,
1,
1
] | -0.525222 | 0 | 0.024462 | 166 | 166 | [
"Al",
"Ga",
"Nd"
] |
mp-1225065 | mp-1225065 | FeCu2GeS4 | # generated using pymatgen
data_FeCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49375485
_cell_length_b 6.49375485
_cell_length_c 6.49375485
_cell_angle_alpha 131.70784788
_cell_angle_beta 131.70784788
_cell_angle_gamma 70.69084261
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_FeCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31272800
_cell_length_b 5.31272800
_cell_length_c 10.59364199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3923604515861343,
1.1872481483178592,
1.0736294803946809
],
[
0.4812941997186102,
3.5617444449535776,
1.0736294800888202
],
[
0,
0,
0
],
[
1.936827325652372,
2.3744962966357184,
-2.17324794475825
],
[
-0.006659078608970136,
2.95230622545905... | [
[
4.847893577519897,
0,
-2.1732479444523896
],
[
-0.974238926215152,
4.748992593271437,
-2.1732479450641105
],
[
0,
0,
6.493754850000001
]
] | [
26,
29,
29,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.579289 | 0 | 0.038827 | 82 | 82 | [
"Cu",
"Fe",
"Ge",
"S"
] |
mp-752916 | mp-752916 | Li4V3(FeO5)2 | # generated using pymatgen
data_Li4V3(FeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15370011
_cell_length_b 5.19940040
_cell_length_c 7.94211049
_cell_angle_alpha 108.98994218
_cell_angle_beta 101.14268850
_cell_angle_gamma 100.85950795
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li4V3(FeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15370011
_cell_length_b 5.19940040
_cell_length_c 7.95213372
_cell_angle_alpha 70.80130577
_cell_angle_beta 71.56713302
_cell_angle_gamma 79.14049205
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.12779239604882403,
4.4422174422759495,
1.5863695646875806
],
[
1.8856979752903058,
2.2795616905973053,
2.7075402821679133
],
[
2.1367665468021686,
3.4116212161912456,
-0.021686968885129602
],
[
3.9213588372455517,
0.43897228801155663,
3.73851826716533... | [
[
5.056547462952685,
0,
-0.995968161499541
],
[
-1.3316413491522046,
4.7326507537309075,
-1.6918961788356113
],
[
0,
0,
7.94211049
]
] | [
3,
3,
3,
3,
23,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.217978 | 1.37 | 0.077683 | 1 | 1 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1223960 | mp-1223960 | K(Nb3S4)2 | # generated using pymatgen
data_K(Nb3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71351770
_cell_length_b 9.71351770
_cell_length_c 3.42721500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K(Nb3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71351770
_cell_length_b 9.71351770
_cell_length_c 3.42721500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7136075,
0,
1.049281969934949e-16
],
[
2.5684611646650013,
3.155348215687001,
6.803891641175208
],
[
2.5684611646650004,
0.942135928893282,
4.1874245953783324
],
[
2.5684611646650017,
4.31466911750069,
3.578960012465926
],
[
0.8587538353350017,... | [
[
3.427215,
0,
2.098563939869898e-16
],
[
3.2206506669779447e-15,
8.412153262080974,
-4.856759150980532
],
[
0,
0,
9.7135177
]
] | [
19,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.399828 | 0 | 0 | 147 | 147 | [
"K",
"Nb",
"S"
] |
mp-1185296 | mp-1185296 | Li3Yb | # generated using pymatgen
data_Li3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82893818
_cell_length_b 6.82893818
_cell_length_c 5.25038300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000177
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82893818
_cell_length_b 6.82893818
_cell_length_c 5.25038300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.937787250000002,
5.041796644453616,
-1.903709769623943
],
[
3.9377872500000013,
1.7444743896379087,
5.389087605791719e-8
],
[
3.937787250000002,
5.041796644453616,
1.9037100811296175
],
[
1.3125957500000005,
0.8722371948189537,
5.3181790423222175
],
... | [
[
5.250383,
0,
3.2149323676238393e-16
],
[
2.2642284841433736e-15,
5.91403383927257,
-3.4144689073017256
],
[
0,
0,
6.82893818
]
] | [
3,
3,
3,
3,
3,
3,
70,
70
] | [
1,
1,
1
] | 0.066585 | 0 | 0.066585 | 194 | 194 | [
"Li",
"Yb"
] |
mp-1039304 | mp-1039304 | CeMg2 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95816971
_cell_length_b 5.95816971
_cell_length_c 8.34032732
_cell_angle_alpha 76.79379926
_cell_angle_beta 76.79379926
_cell_angle_gamma 31.25423877
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.47585400
_cell_length_b 3.20997200
_cell_length_c 8.34032732
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.72282838
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.462554714130584e-16,
3.9625306741758655,
2.973437918082052
],
[
1.6049859995851565,
1.611605357851944,
4.005708396046072
],
[
1.6049859995851559,
2.1325529631331994,
0.5423558732719773
],
[
1.6049859995851563,
5.2599888735347875,
0.24393077595632986
... | [
[
3.209971999170312,
0,
1.9655409670682766e-16
],
[
-1.604985999585156,
5.574136032027811,
-1.3611810058718776
],
[
0,
0,
8.34032732
]
] | [
58,
58,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.004778 | 0 | 0.029852 | 12 | 12 | [
"Ce",
"Mg"
] |
mp-1217680 | mp-1217680 | Tb2AgPd | # generated using pymatgen
data_Tb2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53330600
_cell_length_b 3.53330600
_cell_length_c 7.48400100
_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_Tb2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53330600
_cell_length_b 3.53330600
_cell_length_c 7.48400100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.766653,
1.766653,
1.9787698644000005
],
[
1.766653,
1.766653,
5.505231135600001
],
[
0,
0,
0
],
[
0,
0,
3.7420005
]
] | [
[
3.533306,
0,
2.163525941654069e-16
],
[
-2.163525941654069e-16,
3.533306,
2.163525941654069e-16
],
[
0,
0,
7.484001
]
] | [
65,
65,
47,
46
] | [
1,
1,
1
] | -0.586966 | 0 | 0.026517 | 123 | 123 | [
"Ag",
"Pd",
"Tb"
] |
mp-10795 | mp-10795 | TaTlS3 | # generated using pymatgen
data_TaTlS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52349300
_cell_length_b 9.42706500
_cell_length_c 14.72465400
_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_TaTlS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52349300
_cell_length_b 9.42706500
_cell_length_c 14.72465400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8808732499999999,
1.4994972400950002,
6.33727021179
],
[
2.6426197499999997,
7.927567759905001,
8.38738378821
],
[
0.8808732499999997,
6.213029740095,
1.0250567882100003
],
[
2.64261975,
3.214035259905,
13.69959721179
],
[
2.64261975,
0.156... | [
[
3.523493,
0,
2.1575172121340525e-16
],
[
-5.772412488802022e-16,
9.427065,
5.772412488802022e-16
],
[
0,
0,
14.724654
]
] | [
73,
73,
73,
73,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.090503 | 0.6057 | 0.000314 | 62 | 62 | [
"S",
"Ta",
"Tl"
] |
mp-1518778 | mp-1518778 | BaSrTbWO6 | # generated using pymatgen
data_BaSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99875074
_cell_length_b 5.97479398
_cell_length_c 8.42259734
_cell_angle_alpha 89.94162732
_cell_angle_beta 90.56293084
_cell_angle_gamma 90.32848669
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97479398
_cell_length_b 5.99875074
_cell_length_c 8.42259734
_cell_angle_alpha 89.43706916
_cell_angle_beta 89.94162732
_cell_angle_gamma 89.67151331
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1333708952015797,
2.9650355603951053,
2.1260499953752925
],
[
2.875751652479704,
3.0333274025978176,
6.361571194076718
],
[
0.14354005082627166,
0.024793033634939354,
2.120576940096896
],
[
5.865582496855012,
5.973569929357984,
6.367044249355114
],
... | [
[
5.974790879248925,
0,
0.006087091923547895
],
[
0.034331668432359484,
5.998362962992923,
0.05893675752846364
],
[
0,
0,
8.42259734
]
] | [
56,
56,
38,
38,
65,
65,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.133333 | 2.038 | 0.015547 | 2 | 2 | [
"Ba",
"O",
"Sr",
"Tb",
"W"
] |
mp-1219189 | mp-1219189 | Sm(CuTe)3 | # generated using pymatgen
data_Sm(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32919991
_cell_length_b 8.32919991
_cell_length_c 8.32920023
_cell_angle_alpha 53.64113518
_cell_angle_beta 53.64113518
_cell_angle_gamma 53.64113951
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51623579
_cell_length_b 7.51623579
_cell_length_c 21.32835573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.673321135996708,
5.190270118889778,
9.810545462456949
],
[
1.5308794599143032,
1.0354939895765543,
5.30127507242575
],
[
7.182901505103857,
1.7236401480135555,
5.305738293710624
],
[
3.417663055580005,
3.8917811760792804,
4.14354647839943
],
[
... | [
[
6.707668203086065,
0,
3.391310152441349
],
[
2.4965323928249465,
6.225764108466332,
3.3913101524413487
],
[
0,
0,
8.32920023
]
] | [
62,
62,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.695389 | 0.6511 | 0.04613 | 148 | 148 | [
"Cu",
"Sm",
"Te"
] |
mp-21136 | mp-21136 | Ce3Ni2B2N3 | # generated using pymatgen
data_Ce3Ni2B2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42179809
_cell_length_b 10.42179809
_cell_length_c 10.42179809
_cell_angle_alpha 160.23902383
_cell_angle_beta 160.23902383
_cell_angle_gamma 28.08836128
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ce3Ni2B2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57662800
_cell_length_b 3.57662800
_cell_length_c 20.22055800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.141863114316265,
2.207858448399088,
1.8752481798688132
],
[
1.2748186231603098,
1.3140984820682522,
7.319096860070399
],
[
0,
0,
0
],
[
2.6159598374428676,
0.8804892326168349,
4.597172519923598
],
[
0.8007219000337075,
2.6414676978505054,
... | [
[
3.5235788061474467,
0,
-0.6137265251224083
],
[
-0.1068970686708723,
3.52195693046734,
-0.6137265249383789
],
[
0,
0,
10.42179809
]
] | [
58,
58,
58,
28,
28,
5,
5,
7,
7,
7
] | [
1,
1,
1
] | -1.232232 | 0 | 0 | 139 | 139 | [
"B",
"Ce",
"N",
"Ni"
] |
mp-23278 | mp-23278 | NpCl3 | # generated using pymatgen
data_NpCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44246633
_cell_length_b 7.44246633
_cell_length_c 4.30862900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44246633
_cell_length_b 7.44246633
_cell_length_c 4.30862900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0771572500000008,
2.148454906747265,
3.7212332737430773
],
[
3.2314717500000016,
4.296909813494532,
2.1748615250500746e-7
],
[
1.0771572500000013,
2.5218971901831675,
-0.8181092624473948
],
[
3.23147175,
0.5524451009013635,
4.849384566662151
],
[
... | [
[
4.308629,
0,
2.638274356781731e-16
],
[
2.4676521621085796e-15,
6.4453647202417965,
-3.7212328387707707
],
[
0,
0,
7.44246633
]
] | [
93,
93,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.234104 | 0.0133 | 0 | 176 | 176 | [
"Cl",
"Np"
] |
mp-1104604 | mp-1104604 | Na2SrSn4 | # generated using pymatgen
data_Na2SrSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23738906
_cell_length_b 10.23738906
_cell_length_c 6.65936304
_cell_angle_alpha 86.15663868
_cell_angle_beta 86.15663868
_cell_angle_gamma 38.41760399
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2SrSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.33486199
_cell_length_b 6.73644200
_cell_length_c 6.65936304
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.07032378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2093820545247265,
5.0874302168958625,
2.272701895802378
],
[
1.9347313626264215,
2.5187280300381936,
5.090720877091919
],
[
5.286108402437796,
1.2722232342974094,
5.301948238461378
],
[
4.5607590943361,
3.8409254211550796,
2.4839292571718405
],
[
... | [
[
6.64438630974759,
0,
-0.4463705471431045
],
[
-0.14889585278506753,
6.359653451193273,
-2.2163683785931387
],
[
0,
0,
10.237389059999998
]
] | [
11,
11,
11,
11,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.35426 | 0 | 0 | 15 | 15 | [
"Na",
"Sn",
"Sr"
] |
mp-20705 | mp-20705 | U2SnRu2 | # generated using pymatgen
data_U2SnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57013300
_cell_length_b 7.57013300
_cell_length_c 3.50884600
_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_U2SnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57013300
_cell_length_b 7.57013300
_cell_length_c 3.50884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7544229999999998,
2.533254166854,
6.318320666854001
],
[
1.7544229999999996,
6.318320666854001,
5.036878833146001
],
[
1.754423,
1.251812333146,
2.5332541668540003
],
[
1.7544229999999998,
5.036878833146,
1.2518123331460005
],
[
0,
0,
0... | [
[
3.508846,
0,
2.148548511300497e-16
],
[
-4.635369573784875e-16,
7.570133,
4.635369573784875e-16
],
[
0,
0,
7.570133
]
] | [
92,
92,
92,
92,
50,
50,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.302296 | 0 | 0 | 127 | 127 | [
"Ru",
"Sn",
"U"
] |
mp-1207036 | mp-1207036 | Dy2Ni2Sn | # generated using pymatgen
data_Dy2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45296442
_cell_length_b 5.45296442
_cell_length_c 5.45296442
_cell_angle_alpha 133.81956345
_cell_angle_beta 116.64799012
_cell_angle_gamma 81.90021960
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27708800
_cell_length_b 5.72687000
_cell_length_c 8.23703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.036225575404459,
3.307060870874314,
6.891616422148818
],
[
1.1803196483404665,
1.3950239198950307,
2.6844341039239805
],
[
2.8747381372629017,
3.328300187874219,
4.163009924120792
],
[
2.3418070864820235,
1.3737846028951253,
5.413040601952007
],
[
... | [
[
3.934443915541594,
0,
1.6773886964177764
],
[
1.2821013082033317,
4.702084790769344,
2.445697410086714
],
[
0,
0,
5.452964419568309
]
] | [
66,
66,
28,
28,
50
] | [
1,
1,
1
] | -0.591493 | 0 | 0.002501 | 71 | 71 | [
"Dy",
"Ni",
"Sn"
] |
mp-1223753 | mp-1223753 | Ir(N2Cl3)2 | # generated using pymatgen
data_Ir(N2Cl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76414723
_cell_length_b 7.76414723
_cell_length_c 7.76414723
_cell_angle_alpha 119.84205069
_cell_angle_beta 119.84205069
_cell_angle_gamma 90.27379464
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ir(N2Cl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78267600
_cell_length_b 7.78267600
_cell_length_c 10.95389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.720388702819488,
0.020181479706589112,
-3.838943007141064
],
[
2.5729707585133896,
1.808618404865195,
4.431963255549771
],
[
1.6100001951909757,
1.808618404865196,
3.8742207608029817
],
[
0.015292764709875737,
5.434394753006484,
-0.026403730200998038
... | [
[
6.734625026732405,
0,
-3.863522738806406
],
[
-4.475424053102069,
6.344382177487933,
-0.037101752055400186
],
[
0,
0,
7.76414723
]
] | [
77,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.450202 | 0.3092 | 0 | 107 | 107 | [
"Cl",
"Ir",
"N"
] |
mp-1104289 | mp-1104289 | LuB12 | # generated using pymatgen
data_LuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27359530
_cell_length_b 5.27359530
_cell_length_c 5.27359530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45799000
_cell_length_b 7.45799000
_cell_length_c 7.45799000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
4.07408605438105,
0.6971810450890151,
5.273595299999998
],
[
2.530024471887692,
0.6971810450890156,
6.165059670297899
],
[
2.530024471887692,
0.6971810450890156,
4.382130929702099
],
[
3.0447116660521445,
2.152936265823263,
7... | [
[
4.567067499078218,
0,
2.636797649999999
],
[
1.5223558330260718,
4.305872531646526,
2.636797649999999
],
[
0,
0,
5.273595299999999
]
] | [
71,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.246365 | 0 | 0 | 225 | 225 | [
"B",
"Lu"
] |
mp-989566 | mp-989566 | Rb2InGaF6 | # generated using pymatgen
data_Rb2InGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43178388
_cell_length_b 6.43178388
_cell_length_c 6.43178388
_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_Rb2InGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09591599
_cell_length_b 9.09591599
_cell_length_c 9.09591599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.570088231731243,
3.938647160464548,
9.64767582
],
[
1.856696077243748,
1.312882386821517,
3.2158919400000014
],
[
0,
0,
0
],
[
3.7133921544874955,
2.625764773643033,
6.43178388
],
[
4.504541493177522,
1.5069106490050954,
7.8020947309856... | [
[
5.570088231731244,
0,
3.2158919399999992
],
[
1.8566960772437464,
5.251529547286063,
3.2158919400000006
],
[
0,
0,
6.431783879999999
]
] | [
37,
37,
49,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.804859 | 3.3559 | 0 | 225 | 225 | [
"Rb",
"In",
"Ga",
"F"
] |
mp-1183191 | mp-1183191 | AlCuRh2 | # generated using pymatgen
data_AlCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23067220
_cell_length_b 4.23067220
_cell_length_c 4.23067220
_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_AlCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98307400
_cell_length_b 5.98307400
_cell_length_c 5.98307400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4425797335230657,
1.7271646931629903,
4.230672200000002
],
[
0,
0,
0
],
[
3.6638696002845985,
2.5907470397444854,
6.346008300000001
],
[
1.221289866761533,
0.8635823465814959,
2.115336100000002
]
] | [
[
3.663869600284599,
0,
2.1153361000000004
],
[
1.2212898667615324,
3.4543293863259805,
2.1153361000000004
],
[
0,
0,
4.2306722
]
] | [
13,
29,
45,
45
] | [
1,
1,
1
] | -0.533772 | 0 | 0.010714 | 225 | 225 | [
"Al",
"Cu",
"Rh"
] |
mp-756452 | mp-756452 | SmDyO3 | # generated using pymatgen
data_SmDyO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80191200
_cell_length_b 6.05917300
_cell_length_c 8.47748700
_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_SmDyO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80191200
_cell_length_b 6.05917300
_cell_length_c 8.47748700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.726173840752,
0.31178080588800006,
2.1193717500000004
],
[
2.825217840752,
2.717805694112,
6.35811525
],
[
2.976694159248,
3.341367305888,
2.1193717500000004
],
[
0.07573815924799965,
5.747392194112001,
6.35811525
],
[
2.900956,
0,
1.77... | [
[
5.801912,
0,
3.552646479867309e-16
],
[
-3.710173409965033e-16,
6.059173,
3.710173409965033e-16
],
[
0,
0,
8.477487
]
] | [
62,
62,
62,
62,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.860864 | 4.5279 | 0.074953 | 62 | 62 | [
"Dy",
"O",
"Sm"
] |
mp-556375 | mp-556375 | Ba2LaSbO6 | # generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18182300
_cell_length_b 6.17272500
_cell_length_c 10.69845867
_cell_angle_alpha 54.86944410
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17272500
_cell_length_b 6.18182300
_cell_length_c 10.69845867
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.13055590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.006327032027140833,
0.032071297724,
6.5573502947141895
],
[
3.080030054382861,
3.1229827977239997,
6.572941934747892
],
[
3.092684118437141,
3.0588402022759995,
2.1882938275131405
],
[
6.166387140792864,
6.149751702276,
2.2038854675468422
],
[
... | [
[
6.172714172820004,
0,
0.011561413929466366
],
[
-3.785274874922744e-16,
6.181823,
3.785274874922744e-16
],
[
0,
0,
8.749674348331565
]
] | [
56,
56,
56,
56,
57,
57,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.024847 | 3.8494 | 0.007059 | 14 | 14 | [
"Ba",
"La",
"O",
"Sb"
] |
mp-1185574 | mp-1185574 | Eu2Mn2O5 | # generated using pymatgen
data_Eu2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96023600
_cell_length_b 3.96023600
_cell_length_c 7.66937200
_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_Eu2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96023600
_cell_length_b 3.96023600
_cell_length_c 7.66937200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.834686
],
[
1.9801179999999998,
1.980118,
1.8271281771640002
],
[
1.9801179999999998,
1.980118,
5.842243822836
],
[
1.980118,
0,
1.573939199328
],
[
1.980118,
0,
6.095432800672
],
[
1.980117999... | [
[
3.960236,
0,
2.4249451706340587e-16
],
[
-2.4249451706340587e-16,
3.960236,
2.4249451706340587e-16
],
[
0,
0,
7.669372
]
] | [
63,
63,
25,
25,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.59104 | 0 | 0.057321 | 123 | 123 | [
"Eu",
"Mn",
"O"
] |
mp-569558 | mp-569558 | AlAu2 | # generated using pymatgen
data_AlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27803500
_cell_length_b 6.87025800
_cell_length_c 9.08277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27803500
_cell_length_b 6.87025800
_cell_length_c 9.08277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.45852625,
5.980085541197999,
2.0023701904920004
],
[
0.81950875,
0.8901724588019999,
7.080403809508
],
[
0.8195087499999998,
4.3253014588020005,
6.543757190492001
],
[
2.4585262500000002,
2.544956541198,
2.539016809508001
],
[
2.458526250000000... | [
[
3.278035,
0,
2.007217535121497e-16
],
[
-4.206819734508248e-16,
6.870258,
4.206819734508248e-16
],
[
0,
0,
9.082774
]
] | [
13,
13,
13,
13,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.316636 | 0 | 0 | 62 | 62 | [
"Al",
"Au"
] |
mp-1070510 | mp-1070510 | Y2BiO2 | # generated using pymatgen
data_Y2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35010778
_cell_length_b 7.35010778
_cell_length_c 7.35010778
_cell_angle_alpha 149.16574962
_cell_angle_beta 149.16574962
_cell_angle_gamma 44.16738813
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90796800
_cell_length_b 3.90796800
_cell_length_c 13.62174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3280801700424383,
2.512400786071759,
1.0920773745977435
],
[
1.1527656254894916,
1.2440333030213075,
4.180208643785907
],
[
0,
0,
0
],
[
2.753883267394404,
0.9391085222732666,
2.6361430092564477
],
[
0.7269625281375255,
2.8173255668198003,
... | [
[
3.7673436370228437,
0,
-1.0389108806789293
],
[
-0.28649784149091384,
3.7564340890930663,
-1.0389108809374203
],
[
0,
0,
7.350107779999999
]
] | [
39,
39,
83,
8,
8
] | [
1,
1,
1
] | -2.933639 | 0 | 0 | 139 | 139 | [
"Bi",
"O",
"Y"
] |
mp-10925 | mp-10925 | Pr2Se2O | # generated using pymatgen
data_Pr2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41069100
_cell_length_b 7.42272800
_cell_length_c 8.94898819
_cell_angle_alpha 80.26026864
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42272800
_cell_length_b 7.41069100
_cell_length_c 8.94898819
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.73973136
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.024845962393999,
1.8558202748663952,
0.9600766507751285
],
[
3.3195004623939997,
1.802049587883966,
7.361049446342478
],
[
0.38584503760599925,
5.459919450634326,
6.733187353460086
],
[
4.091190537606,
5.513690137616756,
0.3322145578927349
],
[
... | [
[
7.410691,
0,
4.537739506310049e-16
],
[
-4.479598619114797e-16,
7.315739725500721,
-1.2557241857647863
],
[
0,
0,
8.94898819
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.756604 | 2.0738 | 0.00254 | 14 | 14 | [
"O",
"Pr",
"Se"
] |
mp-12764 | mp-12764 | SmC2 | # generated using pymatgen
data_SmC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16004073
_cell_length_b 4.16004073
_cell_length_c 4.16004073
_cell_angle_alpha 125.97860462
_cell_angle_beta 125.97860462
_cell_angle_gamma 79.92330787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77862200
_cell_length_b 3.77862200
_cell_length_c 6.37713000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
0,
0,
0
],
[
1.4997019600781796,
1.9566235079511496,
-1.2180679704976323
],
[
0.991960874333172,
1.2941864566122738,
1.945934557975914
]
] | [
[
3.366456503186502,
0,
-1.716087071375545
],
[
-0.8747936687751503,
3.250809964563423,
-1.7160870711461735
],
[
0,
0,
4.16004073
]
] | [
62,
6,
6
] | [
1,
1,
1
] | -0.150009 | 0 | 0.022324 | 139 | 139 | [
"Sm",
"C"
] |
mp-20194 | mp-20194 | CeO2 | # generated using pymatgen
data_CeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86607097
_cell_length_b 3.86607097
_cell_length_c 3.86607097
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46745000
_cell_length_b 5.46745000
_cell_length_c 5.46745000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
0,
0,
0
],
[
1.1160385576178502,
0.7891584321572338,
1.933035485
],
[
3.3481156728535466,
2.367475296471702,
5.7991064549999995
]
] | [
[
3.3481156728535466,
0,
1.9330354849999996
],
[
1.1160385576178486,
3.1566337286289365,
1.9330354850000002
],
[
0,
0,
3.8660709699999996
]
] | [
58,
8,
8
] | [
1,
1,
1
] | -3.928463 | 1.8797 | 0 | 225 | 225 | [
"Ce",
"O"
] |
mp-1095197 | mp-1095197 | SmCdGa | # generated using pymatgen
data_SmCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39551264
_cell_length_b 7.39551264
_cell_length_c 4.45381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000569
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39551264
_cell_length_b 7.39551264
_cell_length_c 4.45381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2269095000000014,
3.703268831856507,
5.257429628225282
],
[
2.226909500000001,
2.7014326211710333,
1.5596732087336913
],
[
2.2269095000000028,
6.404701453027538,
0.5784110751330556
],
[
4.453819000000001,
1.5881289863970693,
6.478606047339717
],
[
... | [
[
4.453819,
0,
2.727177591165833e-16
],
[
2.452083950903319e-15,
6.404701453027539,
-3.697755683953985
],
[
0,
0,
7.39551264
]
] | [
62,
62,
62,
48,
48,
48,
31,
31,
31
] | [
1,
1,
1
] | -0.525429 | 0 | 0 | 189 | 189 | [
"Cd",
"Ga",
"Sm"
] |
mp-865884 | mp-865884 | LuInRh2 | # generated using pymatgen
data_LuInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64972489
_cell_length_b 4.64972489
_cell_length_c 4.64972489
_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_LuInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57570400
_cell_length_b 6.57570400
_cell_length_c 6.57570400
_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
],
[
2.6845199168992027,
1.898242237469774,
4.64972489
],
[
4.0267798753488036,
2.8473633562046605,
6.974587335000001
],
[
1.342259958449601,
0.9491211187348864,
2.324862444999999
]
] | [
[
4.026779875348804,
0,
2.3248624450000004
],
[
1.3422599584496007,
3.796484474939547,
2.3248624450000004
],
[
0,
0,
4.64972489
]
] | [
71,
49,
45,
45
] | [
1,
1,
1
] | -0.821428 | 0 | 0 | 225 | 225 | [
"Lu",
"In",
"Rh"
] |
mp-20357 | mp-20357 | Ce2InPt2 | # generated using pymatgen
data_Ce2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85567600
_cell_length_b 7.85567600
_cell_length_c 3.76358300
_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_Ce2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85567600
_cell_length_b 7.85567600
_cell_length_c 3.76358300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8817914999999998,
5.283067800816,
6.500446199184
],
[
1.8817915,
6.500446199184,
2.572608199184
],
[
1.8817914999999998,
2.5726081991839993,
1.3552298008160002
],
[
1.8817915,
1.355229800816,
5.283067800816
],
[
-2.405107117134671e-16,
3.92... | [
[
3.763583,
0,
2.3045299371376967e-16
],
[
-4.810214234269342e-16,
7.855676,
4.810214234269342e-16
],
[
0,
0,
7.855676
]
] | [
58,
58,
58,
58,
49,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.018738 | 0 | 0 | 127 | 127 | [
"Ce",
"In",
"Pt"
] |
mp-559944 | mp-559944 | YbMn4(CuO4)3 | # generated using pymatgen
data_YbMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38479481
_cell_length_b 6.38479481
_cell_length_c 6.38479481
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_YbMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37252600
_cell_length_b 7.37252600
_cell_length_c 7.37252600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
-1.3322676295501878e-15,
5.213163132145631,
-3.1923974050000004
],
[
3.009821138340941,
5.213163132145631,
-1.0641324688051377
],
[
1.5049105691704705,
2.6065815660728155,
1.0641324680974313
],
[
4.514731707511413,
2.606581566072... | [
[
6.019642276681885,
0,
-2.128264937610273
],
[
-3.0098211383409437,
5.213163132145631,
-2.1282649361948636
],
[
0,
0,
6.38479481
]
] | [
70,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.777615 | 0 | 0 | 204 | 204 | [
"Cu",
"Mn",
"O",
"Yb"
] |
mp-768221 | mp-768221 | YBiO3 | # generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16586678
_cell_length_b 6.16586678
_cell_length_c 6.16586669
_cell_angle_alpha 58.51184125
_cell_angle_beta 58.51184125
_cell_angle_gamma 58.51183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02665835
_cell_length_b 6.02665835
_cell_length_c 15.27086697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.483934511752215,
3.8351579669029463,
8.707704727181506
],
[
1.9529468846813636,
1.3657821382937847,
2.6794746533808294
],
[
6.992993879859247,
4.890509931030616,
6.013738698191265
],
[
3.4620062527883957,
2.421134102421454,
6.151375314390586
],
[
... | [
[
5.257931368297626,
0,
2.9452967288006766
],
[
1.8040438858440775,
4.938751657218325,
2.9452967288006766
],
[
0,
0,
6.16586669
]
] | [
39,
39,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.773301 | 3.1467 | 0.033022 | 161 | 161 | [
"Bi",
"O",
"Y"
] |
mp-1207011 | mp-1207011 | ScInNi4 | # generated using pymatgen
data_ScInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88277880
_cell_length_b 4.88277880
_cell_length_c 4.88277880
_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_ScInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90529200
_cell_length_b 6.90529200
_cell_length_c 6.90529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.228610481860096,
2.9900791467197885,
7.324168199999998
],
[
0,
0,
0
],
[
4.231993370245584,
1.4938435417012066,
4.882778799999999
],
[
2.819070835499742,
3.492017752921346,
4.882778799999998
],
[
2.1126095681268215,
1.4938435417012066,
... | [
[
4.2286104818600965,
0,
2.4413893999999994
],
[
1.409536827286698,
3.986772195626385,
2.4413893999999994
],
[
0,
0,
4.8827788
]
] | [
21,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.4087 | 0 | 0 | 216 | 216 | [
"In",
"Ni",
"Sc"
] |
mp-1025079 | mp-1025079 | EuAsPd | # generated using pymatgen
data_EuAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32475415
_cell_length_b 4.32475415
_cell_length_c 8.46581700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000226
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32475415
_cell_length_b 4.32475415
_cell_length_c 8.46581700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.2329085
],
[
0,
0,
0
],
[
2.162377001133441,
1.2484490005563513,
6.349362750000001
],
[
4.500983660276603e-16,
2.4968980011127027,
2.1164542500000003
],
[
2.162377001133441,
1.2484490005563513,
2.1164542500000008
],
[
4.50... | [
[
4.324754002266881,
0,
1.2251031011300898e-15
],
[
-2.1623770011334402,
3.7453470016690544,
2.6481481634483664e-16
],
[
0,
0,
8.465817
]
] | [
63,
63,
33,
33,
46,
46
] | [
1,
1,
1
] | -1.021438 | 0 | 0 | 194 | 194 | [
"As",
"Eu",
"Pd"
] |
mp-1106196 | mp-1106196 | Lu4Ga12Ni | # generated using pymatgen
data_Lu4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38432495
_cell_length_b 7.38432495
_cell_length_c 7.38432495
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Lu4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52668400
_cell_length_b 8.52668400
_cell_length_c 8.52668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.740502082547616,
3.014638036983614,
1.2307208247271677
],
[
-1.7405020825476165,
3.014638036983613,
-1.2307208247271684
],
[
-3.481004165095233,
6.029276073967226,
1.2307208255456628
],
[
3.4810041650952326,
6.590688944747094e-16,
6.153604124454335
]... | [
[
6.962008330190466,
0,
-2.4614416510913273
],
[
-3.481004165095233,
6.029276073967226,
-2.4614416494543367
],
[
0,
0,
7.38432495
]
] | [
71,
71,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.521563 | 0 | 0 | 229 | 229 | [
"Ga",
"Lu",
"Ni"
] |
mp-862750 | mp-862750 | SrNiSn2 | # generated using pymatgen
data_SrNiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72663588
_cell_length_b 9.72663588
_cell_length_c 4.59327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.34495767
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrNiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64933000
_cell_length_b 18.88950801
_cell_length_c 4.59327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1483177500000008,
2.7516835533770383,
1.4530283945886475
],
[
3.44495325,
1.7629069668237105,
7.16241808119059
],
[
3.4449532499999997,
0.8190279829937798,
3.3275838968207574
],
[
1.148317750000001,
3.695562537206969,
5.287862578958481
],
[
3.4... | [
[
4.593271,
0,
2.812567313883181e-16
],
[
7.260015269550252e-16,
4.514590520200748,
-1.1111894042207617
],
[
0,
0,
9.72663588
]
] | [
38,
38,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.481724 | 0 | 0 | 63 | 63 | [
"Sr",
"Ni",
"Sn"
] |
mp-1181730 | mp-1181730 | GdMn4(CuO4)3 | # generated using pymatgen
data_GdMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43284709
_cell_length_b 6.43284709
_cell_length_c 6.43284709
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_GdMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42801200
_cell_length_b 7.42801200
_cell_length_c 7.42801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.032473200371653,
6.430942235289521e-16,
-1.0721411821420206
],
[
8.201028163224065e-17,
1.420459744985841e-16,
3.216423545
],
[
1.5162366001858265,
2.6261988272351626,
1.07214118142899
],
[
4.54870980055748,
2.6261988272351626,... | [
[
6.064946400743307,
0,
-2.144282364284042
],
[
-3.032473200371654,
5.252397654470325,
-2.1442823628579792
],
[
0,
0,
6.43284709
]
] | [
64,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.840411 | 0 | 0.035116 | 204 | 204 | [
"Cu",
"Gd",
"Mn",
"O"
] |
mp-1208299 | mp-1208299 | TbSBr | # generated using pymatgen
data_TbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91813200
_cell_length_b 6.79986400
_cell_length_c 6.81797386
_cell_angle_alpha 80.75081406
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79986400
_cell_length_b 6.91813200
_cell_length_c 6.81797386
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.24918594
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.0783536074571651,
2.1528139260873274,
0.24432074971200032
],
[
4.6256673924745835,
4.576517071481801,
6.673811250288001
],
[
1.225735392474583,
4.576517071481801,
3.7033867497120005
],
[
4.478285607457165,
2.1528139260873274,
3.2147452502880003
],
... | [
[
6.7998639999999995,
0,
4.1637158411186584e-16
],
[
-1.09584300006825,
6.729330997569128,
4.1748049321596625e-16
],
[
0,
0,
6.918132
]
] | [
65,
65,
65,
65,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.337629 | 2.945 | 0 | 14 | 14 | [
"Br",
"S",
"Tb"
] |
mp-1222921 | mp-1222921 | LaAlCu4 | # generated using pymatgen
data_LaAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33373165
_cell_length_b 5.33373165
_cell_length_c 4.02130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999561
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33373165
_cell_length_b 5.33373165
_cell_length_c 4.02130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.021300000000001,
3.079431540136144,
-2.359458972891791e-7
],
[
0,
0,
0
],
[
5.894907602526824e-16,
1.539715770068072,
2.6668657070270516
],
[
2.0106500000000005,
0.7749220102017902,
1.342204174823938
],
[
2.0106500000000005,
0.7749220102017... | [
[
4.0213,
0,
2.462336086705626e-16
],
[
1.768472280758047e-15,
4.619147310204215,
-2.6668661789188457
],
[
0,
0,
5.33373165
]
] | [
57,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.213989 | 0 | 0.066203 | 187 | 187 | [
"Al",
"Cu",
"La"
] |
mp-776954 | mp-776954 | Li2MnPHO5 | # generated using pymatgen
data_Li2MnPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45215253
_cell_length_b 5.59535932
_cell_length_c 7.73140989
_cell_angle_alpha 108.70786363
_cell_angle_beta 108.76218460
_cell_angle_gamma 93.90913891
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2MnPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45215253
_cell_length_b 5.59535932
_cell_length_c 7.73140989
_cell_angle_alpha 108.70786363
_cell_angle_beta 108.76218460
_cell_angle_gamma 93.90913891
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.4944807660654959,
2.9941208261847216,
0.23256252836318458
],
[
3.654323413145108,
2.209043137257338,
3.9493723239122156
],
[
2.3652336361643562,
0.6499318566334139,
5.364731346103613
],
[
1.7884233247666805,
4.551374950562103,
-1.182467626824089
],
... | [
[
5.162434687569407,
0,
-1.7536348841664733
],
[
-1.0125029194629163,
5.202118337656191,
-1.7946722706419438
],
[
0,
0,
7.73140989
]
] | [
3,
3,
3,
3,
25,
25,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.356036 | 3.2658 | 0.057336 | 2 | 2 | [
"H",
"Li",
"Mn",
"O",
"P"
] |
mp-1222057 | mp-1222057 | MgFe4CoO8 | # generated using pymatgen
data_MgFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04748214
_cell_length_b 6.04748214
_cell_length_c 6.04748303
_cell_angle_alpha 59.80435623
_cell_angle_beta 59.80435623
_cell_angle_gamma 59.80435629
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02959022
_cell_length_b 6.02959022
_cell_length_c 14.83511096
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.004778610010491302,
0.0033740074195589323,
6.039173502881553
],
[
4.347481722522875,
3.0696029924988424,
4.535128117387924
],
[
0.8710749232499017,
2.4309551063382426,
4.5327705559230935
],
[
0.010408300927960619,
0.0073489329488787255,
3.0537381483248... | [
[
5.226917699027845,
0,
3.005876283359596
],
[
1.7491553089886556,
4.925558276728369,
3.0058762833595956
],
[
0,
0,
6.04748303
]
] | [
12,
26,
26,
26,
26,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.806242 | 1.4677 | 0.040836 | 160 | 160 | [
"Co",
"Fe",
"Mg",
"O"
] |
mp-545522 | mp-545522 | CoBiO3 | # generated using pymatgen
data_CoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87235500
_cell_length_b 5.30444213
_cell_length_c 5.30444213
_cell_angle_alpha 90.00067213
_cell_angle_beta 89.99997257
_cell_angle_gamma 90.00003823
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75080700
_cell_length_b 3.75080700
_cell_length_c 4.87235500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0873071372897605,
0,
2.65222206428538
],
[
2.0873089069411863,
2.6522210648169198,
5.304474242176409
],
[
0.027406996874996814,
0,
5.30444214312093
],
[
0.02740876652642248,
2.6522210648169198,
2.6522521910119585
],
[
3.8425796680424456,
2.... | [
[
4.872354999999441,
0,
0.0000023326098168782376
],
[
0.0000035393028513338953,
5.3044421296338395,
0.00006222578205645205
],
[
0,
0,
5.30444213
]
] | [
27,
27,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.463932 | 0 | 0 | 99 | 99 | [
"Bi",
"Co",
"O"
] |
mp-1071618 | mp-1071618 | NdCuSn | # generated using pymatgen
data_NdCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58001669
_cell_length_b 4.58001669
_cell_length_c 7.83281600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58001669
_cell_length_b 4.58001669
_cell_length_c 7.83281600
_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,
3.916408
],
[
0,
0,
0
],
[
2.29000800094216,
1.3221370006461952,
5.874612000000001
],
[
6.446689107769941e-16,
2.644274001292391,
1.9582039999999998
],
[
2.29000800094216,
1.3221370006461952,
1.958204
],
[
6.446689107769941e... | [
[
4.580016001884318,
0,
1.2974129405262893e-15
],
[
-2.290008000942158,
3.966411001938586,
2.8044513897249776e-16
],
[
0,
0,
7.832816
]
] | [
60,
60,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.572656 | 0 | 0.014708 | 194 | 194 | [
"Cu",
"Nd",
"Sn"
] |
mp-1206788 | mp-1206788 | Tb2CdNi2 | # generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35556902
_cell_length_b 7.35556902
_cell_length_c 3.69040700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.53788438
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86479600
_cell_length_b 14.19439799
_cell_length_c 3.69040700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8452035000000002,
1.3517255410745908,
4.96453896114169
],
[
1.8452035000000004,
2.3773165214453167,
1.3757008532455415
],
[
0,
0,
0
],
[
1.2070512364580265e-16,
0.7505965025122565,
2.756747185420799
],
[
4.789705765877118e-16,
2.97844556000... | [
[
3.690407,
0,
2.259722560050493e-16
],
[
5.996757002335145e-16,
3.7290420625199086,
-1.0153292056127694
],
[
0,
0,
7.35556902
]
] | [
65,
65,
48,
28,
28
] | [
1,
1,
1
] | -0.429218 | 0 | 0 | 65 | 65 | [
"Cd",
"Ni",
"Tb"
] |
mp-29127 | mp-29127 | Bi(TeBr2)2 | # generated using pymatgen
data_Bi(TeBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51445900
_cell_length_b 8.04406023
_cell_length_c 9.36347189
_cell_angle_alpha 91.57138379
_cell_angle_beta 102.75868788
_cell_angle_gamma 94.76176305
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi(TeBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51445900
_cell_length_b 8.04406023
_cell_length_c 9.36347189
_cell_angle_alpha 91.57138379
_cell_angle_beta 102.75868788
_cell_angle_gamma 94.76176305
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.04447336079573,
0.6791323233267785,
5.242512931044929
],
[
4.549830817100174,
7.328276014154251,
2.2408385139135567
],
[
6.077228394728542,
4.382310449753294,
5.920918201633362
],
[
0.5170757831673627,
3.625097887727737,
1.5624332433251236
],
[
... | [
[
7.328918324167249,
0,
-1.6595331453051876
],
[
-0.7346141462713448,
8.00740833748103,
-0.22058729973632737
],
[
0,
0,
9.36347189
]
] | [
83,
83,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.790181 | 1.1 | 0.027898 | 2 | 2 | [
"Bi",
"Br",
"Te"
] |
mp-19718 | mp-19718 | CeInAu | # generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73969879
_cell_length_b 7.73969879
_cell_length_c 4.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000677
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73969879
_cell_length_b 7.73969879
_cell_length_c 4.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.30984,
7.235919488809678e-17,
4.546515780812119
],
[
4.309840000000002,
3.9373978962847094,
5.466441364832128
],
[
1.0587437416529066e-15,
2.765377416238203,
1.5965918313476004
],
[
2.1549200000000006,
1.6716520546172764,
6.7745701579555755
],
[
... | [
[
4.30984,
0,
2.6390158804186147e-16
],
[
2.566203575746552e-15,
6.7027753125229115,
-3.8698486030081485
],
[
0,
0,
7.739698789999999
]
] | [
58,
58,
58,
49,
49,
49,
79,
79,
79
] | [
1,
1,
1
] | -0.614013 | 0 | 0 | 189 | 189 | [
"Au",
"Ce",
"In"
] |
mp-1113867 | mp-1113867 | Rb2AlAgCl6 | # generated using pymatgen
data_Rb2AlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23891941
_cell_length_b 7.23891941
_cell_length_c 7.23891941
_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_Rb2AlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23737801
_cell_length_b 10.23737801
_cell_length_c 10.23737801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.0896960350027536,
1.4776382369690886,
3.6194597050000015
],
[
6.269088105008261,
4.432914710907264,
10.858379115
],
[
0,
0,
0
],
[
4.179392070005507,
2.955276473938176,
7.23891941
],
[
3.052481689209572,
4.548968418038816,
5.28705337488... | [
[
6.26908810500826,
0,
3.619459705000001
],
[
2.0896960350027536,
5.910552947876352,
3.6194597050000006
],
[
0,
0,
7.238919409999999
]
] | [
37,
37,
13,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.861726 | 2.4798 | 0.05251 | 225 | 225 | [
"Ag",
"Al",
"Cl",
"Rb"
] |
mp-865180 | mp-865180 | ThAu3 | # generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53431990
_cell_length_b 6.53431990
_cell_length_c 4.80858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999898
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53431990
_cell_length_b 6.53431990
_cell_length_c 4.80858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2021460000000015,
3.7725913920115635,
-6.716102375961283e-8
],
[
3.6064380000000007,
1.8862956960057817,
3.2671599164194887
],
[
3.6064380000000016,
4.77226963572805,
-1.7314935764992032
],
[
3.6064380000000007,
1.7732349045785865,
-3.156776247713855e-... | [
[
4.808584,
0,
2.944408502015588e-16
],
[
2.166543797594508e-15,
5.6588870880173445,
-3.2671600507415355
],
[
0,
0,
6.5343199
]
] | [
90,
90,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.631646 | 0 | 0.018829 | 194 | 194 | [
"Au",
"Th"
] |
mp-753604 | mp-753604 | LiVF6 | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39858200
_cell_length_b 5.23445200
_cell_length_c 9.14148253
_cell_angle_alpha 55.51678851
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23445200
_cell_length_b 5.39858200
_cell_length_c 9.14148253
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.48321149
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.545793327250011e-49,
1.0690091758386903e-32,
3.767740969707775
],
[
2.6171461381123415,
2.699291,
0.020445704674946847
],
[
0,
0,
0
],
[
2.6171461381123415,
2.699291,
3.7881866743827217
],
[
4.774658602864841,
0.105040209974,
1.7872806... | [
[
5.234292276224683,
0,
0.040891409349893354
],
[
-3.305678083117258e-16,
5.398582,
3.305678083117258e-16
],
[
0,
0,
7.53548193941555
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.966257 | 3.1853 | 0.004227 | 14 | 14 | [
"F",
"Li",
"V"
] |
mp-1102152 | mp-1102152 | DyNiP | # generated using pymatgen
data_DyNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201242
_cell_length_b 3.90201242
_cell_length_c 15.41366500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000708
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201242
_cell_length_b 3.90201242
_cell_length_c 15.41366500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
7.7068325
],
[
0,
0,
0
],
[
0,
0,
11.56024875
],
[
0,
0,
3.85341625
],
[
1.9510060012147015,
1.1264140007148784,
9.679981997645
],
[
5.217303625263995e-16,
2.2528280014297573,
5.733683002355
],
[
5.2173036252... | [
[
3.9020120024294016,
0,
1.105350038942653e-15
],
[
-1.9510060012147001,
3.379242002144635,
2.389293510193109e-16
],
[
0,
0,
15.413665
]
] | [
66,
66,
66,
66,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.218181 | 0 | 0 | 194 | 194 | [
"Dy",
"Ni",
"P"
] |
mp-1186069 | mp-1186069 | Na(MoSe)3 | # generated using pymatgen
data_Na(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82391651
_cell_length_b 8.82391651
_cell_length_c 4.52587200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82391651
_cell_length_b 8.82391651
_cell_length_c 4.52587200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3944040000000015,
5.094490377793858,
3.3699024610900043e-7
],
[
1.1314680000000008,
2.547245188896929,
4.411958423495124
],
[
3.3944040000000024,
6.509711785047914,
-3.3793698785207518
],
[
1.1314680000000004,
1.1320237816428727,
7.791328639006121
],... | [
[
4.525872,
0,
2.771297329075315e-16
],
[
2.925690959610914e-15,
7.6417355666907865,
-4.411957749514631
],
[
0,
0,
8.82391651
]
] | [
11,
11,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.831157 | 0.438 | 0 | 176 | 176 | [
"Mo",
"Na",
"Se"
] |
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