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-12648 | mp-12648 | Ti2Be17 | # generated using pymatgen
data_Ti2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54441111
_cell_length_b 5.54441111
_cell_length_c 5.54441135
_cell_angle_alpha 82.84412352
_cell_angle_beta 82.84412352
_cell_angle_gamma 82.84412416
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33637206
_cell_length_b 7.33637206
_cell_length_c 10.73300486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.109444640782867,
4.571602214461022,
5.791030933831161
],
[
1.0011544433443134,
0.8957685603790175,
1.1347057769591777
],
[
3.6601694136040863,
3.2748840183091104,
4.148426255186173
],
[
2.4504296705230924,
2.1924867565309283,
2.7773104556041663
],
... | [
[
5.5012252833892195,
0,
0.6906626803951701
],
[
0.60937380073796,
5.467370774840039,
0.6906626803951701
],
[
0,
0,
5.54441135
]
] | [
22,
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.198611 | 0 | 0.000146 | 166 | 166 | [
"Ti",
"Be"
] |
mp-861912 | mp-861912 | TaTiTc2 | # generated using pymatgen
data_TaTiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45735649
_cell_length_b 4.45735649
_cell_length_c 4.45735649
_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_TaTiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30365400
_cell_length_b 6.30365400
_cell_length_c 6.30365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5734559693756247,
1.8197081670305046,
4.457356489999998
],
[
0,
0,
0
],
[
3.8601839540634377,
2.7295622505457575,
6.686034734999999
],
[
1.2867279846878126,
0.909854083515253,
2.228678244999999
]
] | [
[
3.860183954063438,
0,
2.2286782449999993
],
[
1.286727984687812,
3.63941633406101,
2.2286782449999993
],
[
0,
0,
4.45735649
]
] | [
73,
22,
43,
43
] | [
1,
1,
1
] | -0.53365 | 0 | 0 | 225 | 225 | [
"Ta",
"Ti",
"Tc"
] |
mp-23013 | mp-23013 | U(ClO)2 | # generated using pymatgen
data_U(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09440700
_cell_length_b 8.49465000
_cell_length_c 8.74769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09440700
_cell_length_b 8.49465000
_cell_length_c 8.74769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.463183344192,
2.1236625,
3.7547709787000003
],
[
5.678427155808,
6.3709875,
8.128615978700001
],
[
2.6312236558079998,
6.3709875,
4.9929190213000005
],
[
0.4159798441919999,
2.1236625,
0.6190740213000002
],
[
5.003959133118,
3.75669949995,
... | [
[
6.094407,
0,
3.731748012625612e-16
],
[
-5.201472966188532e-16,
8.49465,
5.201472966188532e-16
],
[
0,
0,
8.74769
]
] | [
92,
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.890195 | 1.7154 | 0 | 62 | 62 | [
"U",
"Cl",
"O"
] |
mp-9010 | mp-9010 | RbAuS | # generated using pymatgen
data_RbAuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29380672
_cell_length_b 5.29380672
_cell_length_c 7.09793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.88159862
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74298800
_cell_length_b 8.16270000
_cell_length_c 7.09793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
1.3640292432097623,
3.2462839952231186,
5.32345125
],
[
2.9304123117420304,
1.9523368656981046,
1.774483750000001
],
[
0,
0,
0
],
[
0,
0,
3.5489675
],
[
4.12148948856568,
0.9684198884558491,
5.32345125
],
[
0.17295206638611332,
... | [
[
5.29380672,
0,
3.2415217274763745e-16
],
[
-0.9993651650482068,
5.198620860921224,
3.2415217274763745e-16
],
[
0,
0,
7.097935
]
] | [
37,
37,
79,
79,
16,
16
] | [
1,
1,
1
] | -0.927913 | 2.0942 | 0 | 63 | 63 | [
"Rb",
"Au",
"S"
] |
mp-972623 | mp-972623 | SmHgAu2 | # generated using pymatgen
data_SmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02109454
_cell_length_b 5.02109454
_cell_length_c 5.02109454
_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_SmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10090000
_cell_length_b 7.10090000
_cell_length_c 7.10090000
_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
],
[
2.898930284295561,
2.0498532622124372,
5.02109454
],
[
1.44946514214778,
1.0249266311062175,
2.51054727
],
[
4.348395426443341,
3.074779893318655,
7.531641810000001
]
] | [
[
4.348395426443341,
0,
2.510547270000001
],
[
1.4494651421477802,
4.099706524424874,
2.5105472700000004
],
[
0,
0,
5.02109454
]
] | [
62,
80,
79,
79
] | [
1,
1,
1
] | -0.590669 | 0 | 0 | 225 | 225 | [
"Sm",
"Hg",
"Au"
] |
mp-779287 | mp-779287 | La2HgO4 | # generated using pymatgen
data_La2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36590686
_cell_length_b 7.36590686
_cell_length_c 10.47162329
_cell_angle_alpha 60.87353627
_cell_angle_beta 60.87353627
_cell_angle_gamma 31.07937261
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.19329400
_cell_length_b 3.94673800
_cell_length_c 10.47162329
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.34507296
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7480445330398813,
1.5160311221535523,
6.015790607358985
],
[
1.3994477564356997,
3.3236372033945214,
2.889156775915115
],
[
4.098186874716204,
3.635358454912735,
9.135206559350454
],
[
2.7495900981120225,
5.4429645361537045,
6.008572727906583
],
[
... | [
[
3.859252962505013,
0,
0.8263821282612707
],
[
1.6383816686468904,
6.958995658307258,
1.7733214050751294
],
[
0,
0,
9.42465980192917
]
] | [
57,
57,
57,
57,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.010249 | 2.2668 | 0 | 12 | 12 | [
"Hg",
"La",
"O"
] |
mp-998554 | mp-998554 | KAgCl3 | # generated using pymatgen
data_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13374400
_cell_length_b 5.13374400
_cell_length_c 5.14001400
_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_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13374400
_cell_length_b 5.13374400
_cell_length_c 5.14001400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.566872,
2.566872,
5.128762509354
],
[
0,
0,
2.49825240456
],
[
2.566872,
0,
2.48838357768
],
[
0,
0,
5.067395882207999
],
[
-1.5717557893104824e-16,
2.566872,
2.48838357768
]
] | [
[
5.133744,
0,
3.143511578620965e-16
],
[
-3.143511578620965e-16,
5.133744,
3.143511578620965e-16
],
[
0,
0,
5.140014
]
] | [
19,
47,
17,
17,
17
] | [
1,
1,
1
] | -1.394969 | 0 | 0.001687 | 99 | 99 | [
"K",
"Ag",
"Cl"
] |
mp-616220 | mp-616220 | Rb3(Cu4Se3)2 | # generated using pymatgen
data_Rb3(Cu4Se3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53038445
_cell_length_b 9.53038445
_cell_length_c 10.29469749
_cell_angle_alpha 74.40625039
_cell_angle_beta 74.40625039
_cell_angle_gamma 24.33643446
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb3(Cu4Se3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.63253001
_cell_length_b 4.01767800
_cell_length_c 10.29469749
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.96159848
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.008839000913297,
3.3656436493869246,
2.1824292478940954
],
[
6.757198722737171e-16,
5.5914441356067,
5.550360350488921
],
[
2.008839000913298,
0,
2.2140535972264327e-16
],
[
2.008839000913297,
7.5315135214851825,
2.682345769768148
],
[
2.008839... | [
[
4.017678001826595,
0,
2.4601182524708365e-16
],
[
-2.008839000913298,
8.957087784993629,
-2.561907891616985
],
[
0,
0,
10.29469749
]
] | [
37,
37,
37,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.617369 | 0 | 0 | 12 | 12 | [
"Cu",
"Rb",
"Se"
] |
mp-2266 | mp-2266 | YbAg | # generated using pymatgen
data_YbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64379700
_cell_length_b 3.64379700
_cell_length_c 3.64379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64379700
_cell_length_b 3.64379700
_cell_length_c 3.64379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.8218984999999999,
1.8218985,
1.8218985000000003
],
[
0,
0,
0
]
] | [
[
3.643797,
0,
2.2311821663963644e-16
],
[
-2.2311821663963644e-16,
3.643797,
2.2311821663963644e-16
],
[
0,
0,
3.643797
]
] | [
70,
47
] | [
1,
1,
1
] | -0.415162 | 0 | 0 | 221 | 221 | [
"Ag",
"Yb"
] |
mp-1221731 | mp-1221731 | Mn3CrP4 | # generated using pymatgen
data_Mn3CrP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12683400
_cell_length_b 5.25538600
_cell_length_c 5.90921165
_cell_angle_alpha 89.85996038
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3CrP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25538600
_cell_length_b 3.12683400
_cell_length_c 5.90921165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14003962
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.563417,
0.024658197459245433,
1.1554293303218002
],
[
-1.5932828961417176e-16,
2.6020284334242714,
4.124448001243975
],
[
-3.202057177896615e-16,
5.229356219484691,
4.757464679413469
],
[
1.5634169999999998,
2.658366003066878,
1.8051019422691679
],
... | [
[
3.126834,
0,
1.9146336247825576e-16
],
[
-3.2179862096343047e-16,
5.2553703024819765,
0.012844951790331611
],
[
0,
0,
5.90921165
]
] | [
25,
25,
25,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.592572 | 0 | 0.00434 | 6 | 6 | [
"Cr",
"Mn",
"P"
] |
mp-11437 | mp-11437 | Er3Rh | # generated using pymatgen
data_Er3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26177200
_cell_length_b 7.11763500
_cell_length_c 9.35307100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26177200
_cell_length_b 7.11763500
_cell_length_c 9.35307100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
4.211267093792,
1.26635538393,
0.5888038786630003
],
[
1.0803810937919998,
2.29246211607,
8.764267121337
],
[
5.181390906208,
4.8251728839300005,
4.087731621337001
],
[
2.0505049062079994,
5.851279616069999,
5.2653393786630005
],
[
2.050504906207... | [
[
6.261772,
0,
3.83422951839526e-16
],
[
-4.3582944601245857e-16,
7.117635,
4.3582944601245857e-16
],
[
0,
0,
9.353071
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.54813 | 0 | 0 | 62 | 62 | [
"Er",
"Rh"
] |
mp-568940 | mp-568940 | Y(NiP)2 | # generated using pymatgen
data_Y(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44976947
_cell_length_b 5.44976947
_cell_length_c 5.44976947
_cell_angle_alpha 138.21381628
_cell_angle_beta 138.21381628
_cell_angle_gamma 60.57568642
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88705200
_cell_length_b 3.88705200
_cell_length_c 9.41177999
_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
],
[
0.5110009216609764,
2.694531830367232,
1.3386634176339676
],
[
2.5913126608735193,
0.8981772767890773,
1.3386634176855792
],
[
1.1686322195999967,
1.3533627425384605,
3.061452796924957
],
[
1.933681362934499,
2.2393463646178495,
... | [
[
3.6314685304797907,
0,
-1.3862213172886149
],
[
-0.5291549479452949,
3.5927091071563093,
-1.386221317391838
],
[
0,
0,
5.44976947
]
] | [
39,
28,
28,
15,
15
] | [
1,
1,
1
] | -1.00891 | 0 | 0 | 139 | 139 | [
"Y",
"Ni",
"P"
] |
mp-672267 | mp-672267 | Ce(SnPt)2 | # generated using pymatgen
data_Ce(SnPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63060700
_cell_length_b 4.63060700
_cell_length_c 10.58639200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(SnPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63060700
_cell_length_b 4.63060700
_cell_length_c 10.58639200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4177145101648321e-16,
2.3153035,
2.580157803808
],
[
2.3153035,
0,
8.006234196192
],
[
2.3153035,
2.3153035,
5.293196
],
[
0,
0,
5.293196
],
[
-1.4177145101648321e-16,
2.3153035,
9.256921133464001
],
[
2.3153035,
0,
1.3... | [
[
4.630607,
0,
2.8354290203296643e-16
],
[
-2.8354290203296643e-16,
4.630607,
2.8354290203296643e-16
],
[
0,
0,
10.586392
]
] | [
58,
58,
50,
50,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.789484 | 0 | 0.030778 | 129 | 129 | [
"Ce",
"Pt",
"Sn"
] |
mp-1025447 | mp-1025447 | TlCu4Se3 | # generated using pymatgen
data_TlCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86703600
_cell_length_b 3.86703600
_cell_length_c 10.13096100
_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_TlCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86703600
_cell_length_b 3.86703600
_cell_length_c 10.13096100
_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,
5.0654805
],
[
-1.183938314896896e-16,
1.933518,
1.6381865246610001
],
[
-1.183938314896896e-16,
1.933518,
8.492774475338999
],
[
1.933518,
0,
1.6381865246610001
],
[
1.933518,
0,
8.492774475338999
],
[
1.9335179999999998,
... | [
[
3.867036,
0,
2.367876629793792e-16
],
[
-2.367876629793792e-16,
3.867036,
2.367876629793792e-16
],
[
0,
0,
10.130961
]
] | [
81,
29,
29,
29,
29,
34,
34,
34
] | [
1,
1,
1
] | -0.345486 | 0 | 0.029275 | 123 | 123 | [
"Cu",
"Se",
"Tl"
] |
mp-1094297 | mp-1094297 | Sr3Mg | # generated using pymatgen
data_Sr3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58143243
_cell_length_b 7.58143243
_cell_length_c 7.58143243
_cell_angle_alpha 146.90963289
_cell_angle_beta 127.74586651
_cell_angle_gamma 63.25819241
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31795000
_cell_length_b 6.67717000
_cell_length_c 12.91058400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9866672045244484,
0.562986160661158,
6.687505409817448
],
[
2.2912638709832995,
4.5432646289392355,
0.13140417343336872
],
[
0.8856241516324121,
1.9904209525941334,
2.9811818971156976
],
[
3.582939552933213,
3.776676092595037,
4.479433924313033
]
] | [
[
4.139167274696429,
0,
-1.2296285946522925
],
[
-0.8735033587266137,
5.930914844098001,
-2.940380966419495
],
[
0,
0,
7.58143243
]
] | [
38,
38,
38,
12
] | [
1,
1,
1
] | 0.028391 | 0 | 0.063046 | 44 | 44 | [
"Mg",
"Sr"
] |
mp-675342 | mp-675342 | NdPb4F11 | # generated using pymatgen
data_NdPb4F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13800461
_cell_length_b 4.13800461
_cell_length_c 17.64880758
_cell_angle_alpha 83.54632014
_cell_angle_beta 83.54632014
_cell_angle_gamma 61.39162823
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdPb4F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11645400
_cell_length_b 4.22473800
_cell_length_c 17.64880758
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.51087574
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3874716449116704,
1.4296069528164848,
14.661706262529782
],
[
5.774968714794684,
3.458024494055762,
0.8953068521712156
],
[
3.397636123233217,
2.0344887593814156,
4.063260529196897
],
[
1.0990673299958345,
0.6581164219999049,
7.269262013683606
],
[... | [
[
4.1117822770029,
0,
0.46511144783384445
],
[
1.9413839022228185,
3.624607846052488,
0.46511144783384445
],
[
0,
0,
17.64880758
]
] | [
60,
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.07784 | 4.4465 | 0.055223 | 8 | 8 | [
"F",
"Nd",
"Pb"
] |
mp-1217272 | mp-1217272 | TeAsIr | # generated using pymatgen
data_TeAsIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24657300
_cell_length_b 6.24657300
_cell_length_c 6.24657300
_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_TeAsIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24657300
_cell_length_b 6.24657300
_cell_length_c 6.24657300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7582777430429998,
3.881564243043,
5.488295256957
],
[
3.8815642430429995,
5.488295256957,
0.7582777430430006
],
[
5.488295256957,
0.758277743043,
3.8815642430430004
],
[
2.3650087569569997,
2.3650087569569997,
2.365008756957
],
[
5.475689672643... | [
[
6.246573,
0,
3.8249228150451395e-16
],
[
-3.8249228150451395e-16,
6.246573,
3.8249228150451395e-16
],
[
0,
0,
6.246573
]
] | [
52,
52,
52,
52,
33,
33,
33,
33,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.574909 | 1.0847 | 0 | 198 | 198 | [
"As",
"Ir",
"Te"
] |
mp-19783 | mp-19783 | GdAg2 | # generated using pymatgen
data_GdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39824613
_cell_length_b 5.39824613
_cell_length_c 5.39824613
_cell_angle_alpha 139.24508221
_cell_angle_beta 139.24508221
_cell_angle_gamma 59.00134799
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75937400
_cell_length_b 3.75937400
_cell_length_c 9.39672599
_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,
0,
0
],
[
0.9952404159240525,
1.1434946015890424,
2.67934676282574
],
[
2.0426319873958985,
2.3469089611394454,
0.10084666758505235
]
] | [
[
3.524108804892397,
0,
-1.3090263498331287
],
[
-0.48623640157244624,
3.490403562728488,
-1.3090263497560792
],
[
0,
0,
5.39824613
]
] | [
64,
47,
47
] | [
1,
1,
1
] | -0.285328 | 0 | 0 | 139 | 139 | [
"Ag",
"Gd"
] |
mp-3141 | mp-3141 | ErInRh | # generated using pymatgen
data_ErInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49964740
_cell_length_b 7.49964740
_cell_length_c 3.91553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49964740
_cell_length_b 7.49964740
_cell_length_c 3.91553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9577655,
8.655572915763262e-16,
4.457107946646599
],
[
1.9577655000000012,
3.8599689134073585,
5.271093072988586
],
[
1.9577655000000012,
2.6349165980140707,
1.5212694852398647
],
[
1.8448543986322907e-15,
4.81865298420623,
2.7820500088533735
],
[
... | [
[
3.915531,
0,
2.3975712530561177e-16
],
[
2.486611537214224e-15,
6.49488551142143,
-3.7498242951249487
],
[
0,
0,
7.499647399999999
]
] | [
68,
68,
68,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | -0.753486 | 0 | 0 | 189 | 189 | [
"Er",
"In",
"Rh"
] |
mp-569624 | mp-569624 | HfCr2 | # generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03879880
_cell_length_b 5.03879880
_cell_length_c 8.09511100
_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_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03879880
_cell_length_b 5.03879880
_cell_length_c 8.09511100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5193989982485143,
1.4545759991032832,
4.535747359077001
],
[
-3.8443248454849464e-17,
2.9091519982065663,
3.5593636409230003
],
[
-3.8443248454849464e-17,
2.9091519982065663,
0.48819185907700063
],
[
2.5193989982485143,
1.4545759991032832,
7.6069191409... | [
[
5.038797996497029,
0,
1.4273753023272312e-15
],
[
-2.5193989982485143,
4.363727997309849,
3.0853744109837625e-16
],
[
0,
0,
8.095111
]
] | [
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.083759 | 0 | 0.01972 | 194 | 194 | [
"Hf",
"Cr"
] |
mp-1040472 | mp-1040472 | KWO3 | # generated using pymatgen
data_KWO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01714900
_cell_length_b 4.01714900
_cell_length_c 4.01714900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KW... | # generated using pymatgen
data_KWO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01714900
_cell_length_b 4.01714900
_cell_length_c 4.01714900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KW... | [
[
2.0085745,
2.0085745,
2.0085745000000004
],
[
0,
0,
0
],
[
2.0085745,
0,
1.2298971661369976e-16
],
[
-1.2298971661369976e-16,
2.0085745,
1.2298971661369976e-16
],
[
0,
0,
2.0085745
]
] | [
[
4.017149,
0,
2.4597943322739953e-16
],
[
-2.4597943322739953e-16,
4.017149,
2.4597943322739953e-16
],
[
0,
0,
4.017149
]
] | [
19,
74,
8,
8,
8
] | [
1,
1,
1
] | -2.137884 | 0 | 0.067684 | 221 | 221 | [
"K",
"W",
"O"
] |
mp-1077263 | mp-1077263 | TiS2 | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41676045
_cell_length_b 3.41676045
_cell_length_c 17.32996925
_cell_angle_alpha 83.68047196
_cell_angle_beta 83.68047196
_cell_angle_gamma 59.99747417
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91807801
_cell_length_b 3.41663000
_cell_length_c 17.32996925
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.30203405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.092223227502609,
1.666515365666853,
14.550540284029934
],
[
3.9967146919791894,
1.2863567090266612,
3.3759049265561982
],
[
2.917324315831029,
2.738644158546574,
13.35114413763707
],
[
2.171613603650769,
0.21422791614693978,
4.575301072949062
],
[
... | [
[
3.4037202767863692,
0,
0.2982285198929221
],
[
1.685217642695431,
2.952872074693515,
0.33756272640480806
],
[
0,
0,
17.290653964288403
]
] | [
22,
22,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.603688 | 0 | 0.004457 | 12 | 12 | [
"S",
"Ti"
] |
mp-1079641 | mp-1079641 | TiCrAs | # generated using pymatgen
data_TiCrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62503695
_cell_length_b 6.62503695
_cell_length_c 3.33175700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998954
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62503695
_cell_length_b 6.62503695
_cell_length_c 3.33175700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6658785000000014,
3.414988152836865,
4.65339220505013
],
[
1.665878500000001,
2.3224627516117584,
1.3408739295031293
],
[
1.6658785,
1.5014313573529566e-16,
3.9432882430095004
],
[
5.653645009965272e-16,
1.4766993763360825,
5.772463987834626
],
[
... | [
[
3.331757,
0,
2.040112772793394e-16
],
[
2.1966224944402114e-15,
5.7374509044486235,
-3.312519522437241
],
[
0,
0,
6.62503695
]
] | [
22,
22,
22,
24,
24,
24,
33,
33,
33
] | [
1,
1,
1
] | -0.588445 | 0 | 0.024971 | 189 | 189 | [
"As",
"Cr",
"Ti"
] |
mp-1186606 | mp-1186606 | PmLuIn2 | # generated using pymatgen
data_PmLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35333149
_cell_length_b 5.35333149
_cell_length_c 5.35333149
_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_PmLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57075400
_cell_length_b 7.57075400
_cell_length_c 7.57075400
_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
],
[
3.090747376812801,
2.185488429078865,
5.35333149
],
[
4.636121065219202,
3.278232643618297,
8.029997235
],
[
1.545373688406401,
1.0927442145394337,
2.6766657450000015
]
] | [
[
4.636121065219201,
0,
2.6766657449999998
],
[
1.5453736884064015,
4.370976858157729,
2.6766657449999998
],
[
0,
0,
5.35333149
]
] | [
61,
71,
49,
49
] | [
1,
1,
1
] | -0.435129 | 0 | 0 | 225 | 225 | [
"In",
"Lu",
"Pm"
] |
mp-32880 | mp-32880 | CuBr | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00468262
_cell_length_b 4.00468262
_cell_length_c 4.00468262
_cell_angle_alpha 118.50095002
_cell_angle_beta 118.50095002
_cell_angle_gamma 92.61665297
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09507601
_cell_length_b 4.09507601
_cell_length_c 5.53268801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
1.191245420304083,
0.8228853412103135,
2.002341309843259
],
[
0,
0,
0
]
] | [
[
3.5193519330437675,
0,
-1.9109277493753585
],
[
-2.2737221848712026,
3.2915413648412555,
-0.1828271218762481
],
[
0,
0,
4.00468262
]
] | [
29,
35
] | [
1,
1,
1
] | -0.516577 | 0.4449 | 0.001042 | 119 | 119 | [
"Cu",
"Br"
] |
mp-1225200 | mp-1225200 | FeCoSn2 | # generated using pymatgen
data_FeCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33372500
_cell_length_b 5.16832500
_cell_length_c 9.39144501
_cell_angle_alpha 89.55755600
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16832500
_cell_length_b 4.33372500
_cell_length_c 9.39144501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.44244400
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5822959890126443e-16,
2.5840854524166486,
4.715677479690344
],
[
-1.5822959890126443e-16,
2.5840854524166486,
0.01995497469034388
],
[
0,
0,
4.695722505
],
[
-8.028601494169938e-17,
1.3111701267271123,
2.3539856909935697
],
[
-2.36173182860829... | [
[
4.333725,
0,
2.653641224817432e-16
],
[
-3.1645919780252886e-16,
5.168170904833297,
0.03990994938068776
],
[
0,
0,
9.39144501
]
] | [
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26,
26,
27,
27,
27,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.030196 | 0 | 0.025384 | 10 | 10 | [
"Co",
"Fe",
"Sn"
] |
mp-1189284 | mp-1189284 | CaV4(CoO4)3 | # generated using pymatgen
data_CaV4(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45709080
_cell_length_b 6.43308303
_cell_length_c 6.47381726
_cell_angle_alpha 70.50932687
_cell_angle_beta 70.24719178
_cell_angle_gamma 109.14413074
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CaV4(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45399298
_cell_length_b 7.45399298
_cell_length_c 7.45399298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.04596748523604,
5.276871140776844,
2.187901018411616
],
[
0.007329869800846385,
5.276860587034562,
3.242758298137463
],
[
4.5616000508433485,
2.6384197397749998,
3.2676297996328407
],
[
6.077293462805383,
0.000021107484562369606,
1.1188309685347677
]... | [
[
6.0773116654451504,
0,
-2.1097014461573163
],
[
-3.0313320255857805,
5.276871140776845,
-2.15947964065236
],
[
0,
0,
6.4570908000000005
]
] | [
20,
23,
23,
23,
23,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.205271 | 0 | 0.051663 | 204 | 204 | [
"Ca",
"Co",
"O",
"V"
] |
mp-1211342 | mp-1211342 | KSc(SO4)2 | # generated using pymatgen
data_KSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04417475
_cell_length_b 5.04417475
_cell_length_c 8.18278592
_cell_angle_alpha 86.06231549
_cell_angle_beta 86.06231549
_cell_angle_gamma 64.30788345
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54101112
_cell_length_b 5.36897800
_cell_length_c 8.18278592
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.65250868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
4.09139296
],
[
0,
0,
0
],
[
4.540084004429644,
2.8633840771874524,
2.0936538396946434
],
[
2.660341041848319,
1.6778496106425516,
6.7819138863810124
],
[
4.942861380668342,
3.117411607217288,
3.4720923791853027
],
[
2.25756... | [
[
5.032267108454222,
0,
0.346390903037827
],
[
2.1681579378237426,
4.5412336878300055,
0.346390903037827
],
[
0,
0,
8.18278592
]
] | [
19,
21,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.594842 | 4.2783 | 0 | 12 | 12 | [
"K",
"O",
"S",
"Sc"
] |
mp-10442 | mp-10442 | Eu(Cu2As)2 | # generated using pymatgen
data_Eu(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03743005
_cell_length_b 8.03743005
_cell_length_c 8.03743034
_cell_angle_alpha 30.06291096
_cell_angle_beta 30.06291096
_cell_angle_gamma 30.06291295
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16900390
_cell_length_b 4.16900390
_cell_length_c 23.00566822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.587587589748617,
1.5658064709810848,
6.4390152383279275
],
[
0.858784314765155,
0.5196693795269642,
4.839427320665216
],
[
3.3067699407611784,
2.000999615163794,
3.760872088240925
],
[
5.03557321574464,
3.047136706617915,
5... | [
[
4.026355383767537,
0,
1.0812284932844263
],
[
1.8680021467422578,
3.566806086144879,
1.0812284932844263
],
[
0,
0,
8.03743034
]
] | [
63,
29,
29,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.373243 | 0 | 0 | 166 | 166 | [
"As",
"Cu",
"Eu"
] |
mp-6676 | mp-6676 | Sr2HoRuO6 | # generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86291100
_cell_length_b 5.80520900
_cell_length_c 10.04311277
_cell_angle_alpha 55.05516692
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80520900
_cell_length_b 5.86291100
_cell_length_c 10.04311277
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.94483308
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.757273796981926,
0.20952871331800002,
2.089599193324311
],
[
2.95036169201382,
3.1409842133180006,
2.0823533694727376
],
[
2.8547286339833438,
2.7219267866820003,
6.187313202926225
],
[
0.0478165290152373,
5.6533822866820005,
6.180067379074653
],
[... | [
[
5.805090325997165,
0,
0.03711927659756622
],
[
-3.589997594917904e-16,
5.862911,
3.589997594917904e-16
],
[
0,
0,
8.232547295801396
]
] | [
38,
38,
38,
38,
67,
67,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.869096 | 0 | 0 | 14 | 14 | [
"Ho",
"O",
"Ru",
"Sr"
] |
mp-999450 | mp-999450 | NaSmSe2 | # generated using pymatgen
data_NaSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39402539
_cell_length_b 7.39402539
_cell_length_c 7.39402544
_cell_angle_alpha 33.27149761
_cell_angle_beta 33.27149761
_cell_angle_gamma 33.27150177
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23361575
_cell_length_b 4.23361575
_cell_length_c 20.93499464
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.9517740772548438,
1.8057261882483755,
4.909038638187759
],
[
4.457515358899622,
2.7268523970405067,
7.263641627467949
],
[
1.4460327956100665,
0.8845999794562436,
2.5544356489075692
]
] | [
[
4.056413857125265,
0,
1.2120259181877593
],
[
1.8471342973844225,
3.61145237649675,
1.2120259181877593
],
[
0,
0,
7.39402544
]
] | [
11,
62,
34,
34
] | [
1,
1,
1
] | -1.924044 | 0.066 | 0 | 166 | 166 | [
"Na",
"Sm",
"Se"
] |
mp-22794 | mp-22794 | TmGeRh | # generated using pymatgen
data_TmGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28738600
_cell_length_b 6.85110600
_cell_length_c 7.54098300
_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_TmGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28738600
_cell_length_b 6.85110600
_cell_length_c 7.54098300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0718465,
0.025047643536,
6.067037544785999
],
[
3.2155394999999993,
6.826058356463999,
1.4739454552140006
],
[
1.0718464999999997,
3.4506006435359997,
5.244436955214001
],
[
3.2155394999999998,
3.400505356464,
2.296546044786
],
[
1.071846499999... | [
[
4.287386,
0,
2.625266770804587e-16
],
[
-4.195092516759613e-16,
6.851106,
4.195092516759613e-16
],
[
0,
0,
7.540983
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.993549 | 0 | 0 | 62 | 62 | [
"Ge",
"Rh",
"Tm"
] |
mp-995190 | mp-995190 | KCaSiHO4 | # generated using pymatgen
data_KCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53915700
_cell_length_b 5.60810300
_cell_length_c 5.65630045
_cell_angle_alpha 61.40153414
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60810300
_cell_length_b 7.53915700
_cell_length_c 5.65630045
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.59846586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.865819828841931,
1.3865354752448198,
1.7579655509460013
],
[
0.03479117286989331,
3.57967252078955,
5.527544050946001
],
[
-2.6614591798012284,
4.931240925534292,
3.656023717266001
],
[
5.562070181513053,
0.034967070500077996,
7.425602217266
],
[
... | [
[
5.608103,
0,
3.4339726941193345e-16
],
[
-2.707491998288175,
4.9662079960343695,
3.4634851205541167e-16
],
[
0,
0,
7.539157
]
] | [
19,
19,
20,
20,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.756384 | 4.3537 | 0.015675 | 4 | 4 | [
"Ca",
"H",
"K",
"O",
"Si"
] |
mp-18127 | mp-18127 | Sr(Ni2Sn)2 | # generated using pymatgen
data_Sr(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80614309
_cell_length_b 6.80614309
_cell_length_c 6.80614309
_cell_angle_alpha 109.19207959
_cell_angle_beta 109.19207959
_cell_angle_gamma 110.03095687
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88610800
_cell_length_b 7.88610800
_cell_length_c 7.80467400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.7951439398477587,
1.3868262610260647,
1.118712453003413
],
[
-2.385431819543276,
4.160478783078194,
3.356137359010239
],
[
1.7064534422058186,
2.629228435228874,
2.5508182813765354
],
[
1.867560890981364,
5.402880957281004,
-0.7730658278413218
],
... | [
[
6.427870064011181,
0,
-2.23742490637061
],
[
-3.1805757593910355,
5.547305044104259,
-2.331293277986348
],
[
0,
0,
6.80614309
]
] | [
38,
38,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.316537 | 0 | 0 | 140 | 140 | [
"Ni",
"Sn",
"Sr"
] |
mp-1239131 | mp-1239131 | HfCrCuS4 | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57334700
_cell_length_b 6.03737200
_cell_length_c 11.68865396
_cell_angle_alpha 89.34235622
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03737200
_cell_length_b 3.57334700
_cell_length_c 11.68865396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.65764378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7866734999999998,
2.93840065172168,
8.663424786053909
],
[
1.7866734999999998,
3.0985736540011173,
2.955933442282861
],
[
3.5733469999999996,
5.958439306979649,
2.771878516866218
],
[
3.573347,
0.07853499874314816,
8.847479711470553
],
[
1.7866... | [
[
3.573347,
0,
2.1880439828963985e-16
],
[
-3.6965806300191194e-16,
6.036974305722797,
-0.06929573166322904
],
[
0,
0,
11.68865396
]
] | [
72,
72,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.212095 | 0 | 0.076158 | 10 | 10 | [
"Cr",
"Cu",
"Hf",
"S"
] |
mp-567336 | mp-567336 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33289153
_cell_length_b 4.33289153
_cell_length_c 29.63997600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999281
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33289153
_cell_length_b 4.33289153
_cell_length_c 29.63997600
_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
],
[
-8.633434711153962e-17,
2.501596000593116,
7.410527519567999
],
[
2.166446000442416,
1.2507980002965575,
22.229448480431998
],
[
0,
0,
14.819988
],
[
0,
0,
20.501408239656
],
[
-8.633434711153962e-17,
2.5015960005... | [
[
4.33289200088483,
0,
1.2274084085160395e-15
],
[
-2.1664460004424146,
3.7523940008896735,
2.6531308716335894e-16
],
[
0,
0,
29.639976
]
] | [
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.838022 | 2.2916 | 0.001086 | 164 | 164 | [
"Cd",
"I"
] |
mp-8732 | mp-8732 | Ta2Se | # generated using pymatgen
data_Ta2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40431800
_cell_length_b 3.40431800
_cell_length_c 10.33798500
_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_Ta2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40431800
_cell_length_b 3.40431800
_cell_length_c 10.33798500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.702159,
0,
7.95567906063
],
[
-1.0422717854949298e-16,
1.702159,
2.38230593937
],
[
-1.0422717854949298e-16,
1.702159,
9.58190612904
],
[
1.702159,
0,
0.7560788709600001
],
[
-1.0422717854949298e-16,
1.702159,
6.72721630308
],
[
... | [
[
3.404318,
0,
2.0845435709898596e-16
],
[
-2.0845435709898596e-16,
3.404318,
2.0845435709898596e-16
],
[
0,
0,
10.337985
]
] | [
73,
73,
73,
73,
34,
34
] | [
1,
1,
1
] | -0.603155 | 0 | 0 | 129 | 129 | [
"Ta",
"Se"
] |
mp-1184581 | mp-1184581 | HfMnIr2 | # generated using pymatgen
data_HfMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49609463
_cell_length_b 4.49609463
_cell_length_c 4.49609463
_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_HfMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35843800
_cell_length_b 6.35843800
_cell_length_c 6.35843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5958214449325303,
1.8355229464612546,
4.49609463
],
[
0,
0,
0
],
[
1.297910722466265,
0.9177614732306263,
2.2480473149999995
],
[
3.8937321673987957,
2.7532844196918824,
6.744141945
]
] | [
[
3.8937321673987966,
0,
2.2480473149999995
],
[
1.2979107224662647,
3.67104589292251,
2.2480473149999995
],
[
0,
0,
4.49609463
]
] | [
72,
25,
77,
77
] | [
1,
1,
1
] | -0.622709 | 0 | 0.022822 | 225 | 225 | [
"Hf",
"Ir",
"Mn"
] |
mp-626701 | mp-626701 | Mn(HO)2 | # generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37559535
_cell_length_b 9.59210467
_cell_length_c 3.37523539
_cell_angle_alpha 90.96395460
_cell_angle_beta 60.03213784
_cell_angle_gamma 89.78557304
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84797260
_cell_length_b 3.37559535
_cell_length_c 4.79605234
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.23653429
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8060575121427112,
2.647392857929726,
0.03885642107568738
],
[
1.8060728440757527,
2.6479454958305704,
4.834363589072683
],
[
0.12092240783364337,
1.748528774211338,
6.927256396657304
],
[
0.1216546101435009,
1.7480726286423867,
2.132895942107886
],
... | [
[
3.3747577158694493,
0,
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],
[
-1.6866088932769823,
2.924010057377779,
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],
[
0,
0,
9.59210467
]
] | [
25,
25,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.5566 | 1.7329 | 0.004058 | 5 | 5 | [
"H",
"Mn",
"O"
] |
mvc-7913 | mvc-7913 | Cu3(SbO3)4 | # generated using pymatgen
data_Cu3(SbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66784655
_cell_length_b 6.66784655
_cell_length_c 6.66784655
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cu3(SbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69936600
_cell_length_b 7.69936600
_cell_length_c 7.69936600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.7148795123308895,
2.722136955037435,
-7.390793903464837e-10
],
[
1.5716265041102964,
2.7221369550374352,
4.445231033086974
],
[
-4.440892098500626e-16,
5.4442739100748705,
-4.440892098500626e-16
],
[
-9.511802365518367e-17,
5.44427391007487,
3.33392327... | [
[
6.286506016441186,
0,
-2.222615517652106
],
[
-3.1432530082205936,
5.4442739100748705,
-2.222615516173948
],
[
0,
0,
6.667846550000001
]
] | [
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29,
29,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.531816 | 0 | 0.023725 | 204 | 204 | [
"Cu",
"O",
"Sb"
] |
mp-763316 | mp-763316 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00765700
_cell_length_b 4.53567100
_cell_length_c 13.59994400
_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_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00765700
_cell_length_b 4.53567100
_cell_length_c 13.59994400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5038284999999998,
3.315230790004,
13.586847253928001
],
[
1.5038284999999998,
3.5085864447339996,
4.615127396456001
],
[
1.5038284999999998,
3.514682386558,
8.974494246048002
],
[
-6.251752187088197e-17,
1.0209886134419999,
2.1745222460480003
],
[
... | [
[
3.007657,
0,
1.8416587589915655e-16
],
[
-2.777297486067737e-16,
4.535671,
2.777297486067737e-16
],
[
0,
0,
13.599944
]
] | [
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25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.946829 | 0 | 0.05275 | 31 | 31 | [
"F",
"Mn",
"O"
] |
mp-865163 | mp-865163 | HfBeRh2 | # generated using pymatgen
data_HfBeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34301025
_cell_length_b 4.34301025
_cell_length_c 4.34301025
_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_HfBeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14194400
_cell_length_b 6.14194400
_cell_length_c 6.14194400
_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
],
[
2.5074381369308036,
1.773026510029534,
4.34301025
],
[
3.7611572053962057,
2.659539765044301,
6.514515374999999
],
[
1.253719068465402,
0.8865132550147674,
2.171505125000001
]
] | [
[
3.7611572053962057,
0,
2.1715051250000004
],
[
1.2537190684654018,
3.546053020059068,
2.171505125
],
[
0,
0,
4.343010249999999
]
] | [
72,
4,
45,
45
] | [
1,
1,
1
] | -0.772554 | 0 | 0 | 225 | 225 | [
"Hf",
"Be",
"Rh"
] |
mvc-11840 | mvc-11840 | V4(CuO4)3 | # generated using pymatgen
data_V4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30917174
_cell_length_b 6.30917174
_cell_length_c 6.30917174
_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_V4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28520401
_cell_length_b 7.28520401
_cell_length_c 7.28520401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.440892098500626e-16,
5.1514171540530835,
-3.15458587
],
[
2.47248487084959e-18,
4.282469416307508e-18,
3.15458587
],
[
-1.4870860406299657,
2.5757085770265418,
-1.0515286231002257
],
[
1.4870860406299653,
2.5757085770265418,
1.0515286231002259
],
... | [
[
5.948344162519862,
0,
-2.103057247599097
],
[
-2.9741720812599315,
5.1514171540530835,
-2.1030572462004518
],
[
0,
0,
6.30917174
]
] | [
23,
23,
23,
23,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.860656 | 0 | 0.069859 | 204 | 204 | [
"Cu",
"O",
"V"
] |
mp-18986 | mp-18986 | Ba2MgWO6 | # generated using pymatgen
data_Ba2MgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82398884
_cell_length_b 5.82398884
_cell_length_c 5.82398884
_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_Ba2MgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23636400
_cell_length_b 8.23636400
_cell_length_c 8.23636400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6812407622656882,
1.1888167438053083,
2.91199442
],
[
5.043722286797065,
3.5664502314159257,
8.735983260000001
],
[
3.3624815245313764,
2.3776334876106175,
5.823988840000001
],
[
0,
0,
0
],
[
5.119828693623307,
3.6202655877745036,
5.823... | [
[
5.043722286797064,
0,
2.9119944200000005
],
[
1.6812407622656882,
4.755266975221233,
2.9119944200000005
],
[
0,
0,
5.82398884
]
] | [
56,
56,
12,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.956244 | 3.2494 | 0 | 225 | 225 | [
"Ba",
"Mg",
"O",
"W"
] |
mp-551806 | mp-551806 | CoTeMoO6 | # generated using pymatgen
data_CoTeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11611513
_cell_length_b 5.33199836
_cell_length_c 9.18593502
_cell_angle_alpha 90.01099808
_cell_angle_beta 89.99646012
_cell_angle_gamma 90.00615388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoTeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11611513
_cell_length_b 5.33199836
_cell_length_c 9.18593502
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.558267134244057,
2.666041771496356,
4.355280660652824
],
[
5.116657024329382,
5.331795615088237,
4.832682061190105
],
[
0.00047560066001992626,
2.6659351315317354,
6.795026371738989
],
[
2.5578478045515114,
0.00004798798407918913,
2.3911466940854007
... | [
[
5.116115120235677,
0,
0.0003160866955437763
],
[
0.0005726225440828078,
5.331998231021015,
0.0010234915147583254
],
[
0,
0,
9.18593502
]
] | [
27,
27,
52,
52,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.673086 | 1.8488 | 0 | 18 | 18 | [
"Co",
"Mo",
"O",
"Te"
] |
mp-867327 | mp-867327 | Hf2TcRu | # generated using pymatgen
data_Hf2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59587729
_cell_length_b 4.59587729
_cell_length_c 4.59587729
_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_Hf2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49955199
_cell_length_b 6.49955199
_cell_length_c 6.49955199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9801464858159807,
2.814388570236287,
6.893815934999999
],
[
1.3267154952719935,
0.9381295234120954,
2.297938645
],
[
0,
0,
0
],
[
2.653430990543987,
1.8762590468241909,
4.59587729
]
] | [
[
3.9801464858159816,
0,
2.2979386449999994
],
[
1.326715495271993,
3.7525180936483835,
2.2979386449999994
],
[
0,
0,
4.59587729
]
] | [
72,
72,
43,
44
] | [
1,
1,
1
] | -0.676985 | 0 | 0 | 225 | 225 | [
"Hf",
"Tc",
"Ru"
] |
mp-983312 | mp-983312 | TmLuRu2 | # generated using pymatgen
data_TmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73013849
_cell_length_b 4.73013849
_cell_length_c 4.73013849
_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_TmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68942600
_cell_length_b 6.68942600
_cell_length_c 6.68942600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.73094673050571,
1.9310709521998184,
4.73013849
],
[
0,
0,
0
],
[
1.3654733652528546,
0.9655354760999083,
2.365069245
],
[
4.096420095758565,
2.8966064282997275,
7.095207735000001
]
] | [
[
4.096420095758565,
0,
2.3650692450000004
],
[
1.365473365252855,
3.862141904399637,
2.3650692450000004
],
[
0,
0,
4.73013849
]
] | [
69,
71,
44,
44
] | [
1,
1,
1
] | -0.444762 | 0 | 0 | 225 | 225 | [
"Lu",
"Ru",
"Tm"
] |
mp-1113274 | mp-1113274 | Rb2CeAgF6 | # generated using pymatgen
data_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70261144
_cell_length_b 6.70261144
_cell_length_c 6.70261144
_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_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47892400
_cell_length_b 9.47892400
_cell_length_c 9.47892400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9348772595787325,
1.3681648310117647,
3.35130572
],
[
5.804631778736198,
4.104494493035296,
10.053917160000001
],
[
3.869754519157465,
2.7363296620235302,
6.70261144
],
[
0,
0,
0
],
[
2.9380685513705944,
4.053932593540425,
5.08888400709... | [
[
5.804631778736198,
0,
3.351305720000001
],
[
1.9348772595787325,
5.472659324047061,
3.3513057200000005
],
[
0,
0,
6.70261144
]
] | [
37,
37,
58,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.121153 | 0 | 0.058826 | 225 | 225 | [
"Ag",
"Ce",
"F",
"Rb"
] |
mp-1304379 | mp-1304379 | Li3MnV4O12 | # generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84100797
_cell_length_b 6.99188587
_cell_length_c 7.04687056
_cell_angle_alpha 96.26631797
_cell_angle_beta 74.24068855
_cell_angle_gamma 106.23574493
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84100797
_cell_length_b 6.99188587
_cell_length_c 7.04687056
_cell_angle_alpha 83.73368203
_cell_angle_beta 74.24068855
_cell_angle_gamma 73.76425507
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6987235829013292,
0.7017307971498404,
6.733038625313077
],
[
4.4354008034267665,
1.68931290917308,
6.821975724418366
],
[
2.666532100958505,
5.239755433502076,
2.583390114509449
],
[
5.897033955794018,
6.081094432264614,
2.481719923352867
],
[
... | [
[
5.621450966696713,
0,
1.5863994246809676
],
[
1.8158449937080734,
6.708707429730788,
0.7631642026496575
],
[
0,
0,
7.04687056
]
] | [
3,
3,
3,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.374932 | 0.7993 | 0.049365 | 1 | 1 | [
"Li",
"Mn",
"O",
"V"
] |
mp-1186229 | mp-1186229 | NbRu3 | # generated using pymatgen
data_NbRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60406778
_cell_length_b 5.60406778
_cell_length_c 4.39037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999742
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60406778
_cell_length_b 5.60406778
_cell_length_c 4.39037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2927775,
1.6177550627280097,
2.802033817153309
],
[
1.0975925000000013,
3.235510125456019,
-1.456933832393327e-7
],
[
1.0975925000000002,
0.8055449559347851,
1.3952447189133186
],
[
1.0975925000000013,
3.2421704230492705,
2.8020309419728173
],
[
... | [
[
4.39037,
0,
2.6883262837862824e-16
],
[
1.858105918707318e-15,
4.853265188184029,
-2.802034108540075
],
[
0,
0,
5.60406778
]
] | [
41,
41,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.121061 | 0 | 0.011756 | 194 | 194 | [
"Nb",
"Ru"
] |
mp-974059 | mp-974059 | LiDyIn2 | # generated using pymatgen
data_LiDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13955473
_cell_length_b 5.13955473
_cell_length_c 5.13955473
_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_LiDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26842800
_cell_length_b 7.26842800
_cell_length_c 7.26842800
_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
],
[
2.967323306880315,
2.098214432267962,
5.139554730000001
],
[
4.450984960320472,
3.147321648401942,
7.7093320950000015
],
[
1.4836616534401574,
1.0491072161339812,
2.569777365
]
] | [
[
4.450984960320472,
0,
2.569777365000001
],
[
1.4836616534401574,
4.196428864535923,
2.5697773650000006
],
[
0,
0,
5.13955473
]
] | [
3,
66,
49,
49
] | [
1,
1,
1
] | -0.375718 | 0 | 0.013106 | 225 | 225 | [
"Dy",
"In",
"Li"
] |
mp-1078537 | mp-1078537 | PrLuS3 | # generated using pymatgen
data_PrLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59620988
_cell_length_b 6.59620988
_cell_length_c 9.52241400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.67706923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89262800
_cell_length_b 12.60505400
_cell_length_c 9.52241400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.131761163549829e-16,
3.1865576515425484,
7.1418105
],
[
1.9463140000371455,
3.1159693491349603,
2.3806035000000008
],
[
0,
0,
4.761207
],
[
0,
0,
0
],
[
7.601657523257924e-16,
4.527407665882687,
4.1647705991100015
],
[
7.6016575... | [
[
3.8926280000742897,
0,
1.1026917674247275e-15
],
[
-1.9463140000371437,
6.302527000677508,
4.0390136580230735e-16
],
[
0,
0,
9.522414
]
] | [
59,
59,
71,
71,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.375222 | 0.8091 | 0 | 63 | 63 | [
"Lu",
"Pr",
"S"
] |
mp-1215899 | mp-1215899 | YTh | # generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18229634
_cell_length_b 6.18229634
_cell_length_c 6.18229647
_cell_angle_alpha 33.48796480
_cell_angle_beta 33.48796480
_cell_angle_gamma 33.48796549
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTh... | # generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56218599
_cell_length_b 3.56218599
_cell_length_c 17.49055717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.4811790419036197,
1.5190249952938597,
4.117398799209901
],
[
0,
0,
0
]
] | [
[
3.4111550320914095,
0,
1.0262505642099005
],
[
1.5512030517158297,
3.0380499905877194,
1.0262505642099005
],
[
0,
0,
6.18229647
]
] | [
39,
90
] | [
1,
1,
1
] | 0.029181 | 0 | 0.029181 | 166 | 166 | [
"Th",
"Y"
] |
mp-971920 | mp-971920 | TmMg3 | # generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62749745
_cell_length_b 6.62749745
_cell_length_c 5.17302400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62749745
_cell_length_b 6.62749745
_cell_length_c 5.17302400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8797680000000008,
1.913193823666724,
3.313748542682244
],
[
1.2932560000000015,
3.826387647333447,
-3.6463551235368013e-7
],
[
3.8797680000000017,
4.798783713762648,
-1.6842463842684703
],
[
3.8797680000000017,
4.798783713762648,
1.6842388421710797
]... | [
[
5.173024,
0,
3.1675636417562187e-16
],
[
2.1974381964812347e-15,
5.73958147100017,
-3.3137492719532684
],
[
0,
0,
6.62749745
]
] | [
69,
69,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.03665 | 0 | 0.008136 | 194 | 194 | [
"Tm",
"Mg"
] |
mp-4785 | mp-4785 | CeAl3Pd2 | # generated using pymatgen
data_CeAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44589489
_cell_length_b 5.44589489
_cell_length_c 4.25702300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998651
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44589489
_cell_length_b 5.44589489
_cell_length_c 4.25702300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.128511500000001,
2.358141981091932,
1.3614731672874976
],
[
2.128511500000001,
2.358141981091932,
4.084420612287498
],
[
2.1285115,
8.171346106388591e-17,
2.722947445
],
[
6.018872384289437e-16,
1.5720946540612877,
2.722947... | [
[
4.257023,
0,
2.6066747954233314e-16
],
[
1.8056617152868313e-15,
4.716283962183864,
-2.7229485554250052
],
[
0,
0,
5.44589489
]
] | [
58,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | -0.82045 | 0 | 0 | 191 | 191 | [
"Ce",
"Al",
"Pd"
] |
mp-1185891 | mp-1185891 | MgIn | # generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59314900
_cell_length_b 5.11989700
_cell_length_c 5.15602000
_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_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59314900
_cell_length_b 5.11989700
_cell_length_c 5.15602000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.7965744999999997,
3.83992275,
0.9551217688800002
],
[
1.7965745,
1.27997425,
4.20089823112
],
[
-2.351274552380301e-16,
3.83992275,
3.53031142594
],
[
-7.83758184126767e-17,
1.27997425,
1.6257085740600001
]
] | [
[
3.593149,
0,
2.2001692108547565e-16
],
[
-3.135032736507068e-16,
5.119897,
3.135032736507068e-16
],
[
0,
0,
5.15602
]
] | [
12,
12,
49,
49
] | [
1,
1,
1
] | -0.058734 | 0 | 0.036075 | 51 | 51 | [
"In",
"Mg"
] |
mp-1186988 | mp-1186988 | ScNi3 | # generated using pymatgen
data_ScNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30168311
_cell_length_b 5.30168311
_cell_length_c 4.22164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998890
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30168311
_cell_length_b 5.30168311
_cell_length_c 4.22164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0554122500000016,
3.0609285130842916,
-5.929983824223215e-7
],
[
3.166236750000001,
1.5304642565421458,
2.6508412585008094
],
[
3.1662367500000017,
3.8676056134225254,
-1.397206316086576
],
[
3.166236750000001,
1.447574312407823,
-2.804407948916331e-7
... | [
[
4.221649,
0,
2.5850144674868123e-16
],
[
1.7578462642271291e-15,
4.591392769626437,
-2.6508424444975733
],
[
0,
0,
5.30168311
]
] | [
21,
21,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.389155 | 0 | 0.03302 | 194 | 194 | [
"Ni",
"Sc"
] |
mp-1215724 | mp-1215724 | ZnAg | # generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89978700
_cell_length_b 7.65996901
_cell_length_c 13.26955928
_cell_angle_alpha 90.62636106
_cell_angle_beta 90.31220267
_cell_angle_gamma 90.66826915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89978700
_cell_length_b 7.65996901
_cell_length_c 13.26955928
_cell_angle_alpha 90.62636106
_cell_angle_beta 90.31220267
_cell_angle_gamma 90.66826915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.2144512682544484,
0.031332907209771596,
4.3864610127910675
],
[
2.1528625375560377,
3.793962417095983,
10.960890891430898
],
[
0.672461704605246,
3.8135311235054106,
2.21010347259154
],
[
0.6261588397924586,
7.6579126381721405,
8.754012981343969
],
... | [
[
2.8997439510077565,
0,
-0.015800758302218918
],
[
-0.08979761363331425,
7.658984896057588,
-0.08373759435197964
],
[
0,
0,
13.26955928
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.043689 | 0 | 0.01084 | 1 | 1 | [
"Ag",
"Zn"
] |
mp-29027 | mp-29027 | TaI2O | # generated using pymatgen
data_TaI2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58397786
_cell_length_b 8.58397786
_cell_length_c 7.53353939
_cell_angle_alpha 75.71721933
_cell_angle_beta 75.71721933
_cell_angle_gamma 26.28321982
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaI2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.71834601
_cell_length_b 3.90328200
_cell_length_c 7.53353939
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.67539500
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.494222952177493,
5.14803700098277,
6.382306492312129
],
[
-0.12709242763886766,
2.1397329984548947,
-0.5443560520039559
],
[
0.4147655994470864,
0.4765254169532312,
1.7765036707271273
],
[
2.952364925091539,
6.811244582484433,
4.061446769581048
],
... | [
[
3.801059376495808,
0,
-0.8874446457974203
],
[
-0.4339288519571823,
7.287769999437665,
-1.858582773894406
],
[
0,
0,
8.58397786
]
] | [
73,
73,
53,
53,
53,
53,
8,
8
] | [
1,
1,
1
] | -1.683944 | 0.9266 | 0 | 12 | 12 | [
"I",
"O",
"Ta"
] |
mp-1094729 | mp-1094729 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25059700
_cell_length_b 4.83070000
_cell_length_c 5.13409200
_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_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25059700
_cell_length_b 4.83070000
_cell_length_c 5.13409200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.6252984999999998,
2.8623878087,
2.747915336763428e-16
],
[
-1.205243612399129e-16,
1.9683121913000001,
2.567046
],
[
-2.4404276012403144e-17,
0.3985520728,
2.4404276012403144e-17
],
[
1.6252984999999998,
4.4321479272,
2.5670460000000004
]
] | [
[
3.250597,
0,
1.9904166056839945e-16
],
[
-2.95795064632056e-16,
4.8307,
2.95795064632056e-16
],
[
0,
0,
5.134092
]
] | [
12,
12,
31,
31
] | [
1,
1,
1
] | -0.079171 | 0 | 0.069147 | 59 | 59 | [
"Ga",
"Mg"
] |
mp-1214585 | mp-1214585 | Ba2Pr(CuO2)3 | # generated using pymatgen
data_Ba2Pr(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92789300
_cell_length_b 3.92789300
_cell_length_c 12.23912000
_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_Ba2Pr(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92789300
_cell_length_b 3.92789300
_cell_length_c 12.23912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9639464999999998,
1.9639465,
2.38306681608
],
[
1.9639464999999998,
1.9639465,
9.85605318392
],
[
1.9639464999999998,
1.9639465,
6.11956
],
[
0,
0,
4.42063551368
],
[
0,
0,
7.81848448632
],
[
0,
0,
0
],
[
-1.2025... | [
[
3.927893,
0,
2.405140794921647e-16
],
[
-2.405140794921647e-16,
3.927893,
2.405140794921647e-16
],
[
0,
0,
12.23912
]
] | [
56,
56,
59,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.200192 | 0 | 0 | 123 | 123 | [
"Ba",
"Cu",
"O",
"Pr"
] |
mp-753229 | mp-753229 | Li2Mn3NiO8 | # generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81422906
_cell_length_b 5.81422906
_cell_length_c 5.93003487
_cell_angle_alpha 61.08891700
_cell_angle_beta 61.08891700
_cell_angle_gamma 60.16810259
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06200000
_cell_length_b 5.82899600
_cell_length_c 5.93003487
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.96703112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
2.965017435
],
[
3.4206580808865494,
2.389331679709589,
5.775916471938004
],
[
0.875854249238151,
2.389331679709589,
1.4054495184690021
],
[
3.4206580808865494,
2.389331679709589,
2.8108990369380042
],
[
4.296512330124701,
4.77866335941... | [
[
5.089607663296797,
0,
2.8108990369380042
],
[
1.751708498476302,
4.778663359419178,
2.8108990369380042
],
[
0,
0,
5.93003487
]
] | [
3,
3,
25,
25,
25,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.878209 | 0.5344 | 0.072445 | 12 | 12 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-1284950 | mp-1284950 | LaNiO3 | # generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43389340
_cell_length_b 7.71836047
_cell_length_c 5.55643375
_cell_angle_alpha 89.90964166
_cell_angle_beta 90.12785684
_cell_angle_gamma 91.57863494
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42362619
_cell_length_b 5.42364995
_cell_length_c 5.43389340
_cell_angle_alpha 61.30160463
_cell_angle_beta 61.15202866
_cell_angle_gamma 61.62660884
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7057590565514853,
0.014396667453648692,
2.004067781263997
],
[
5.416948963209533,
2.793653594112501,
5.936707399929802
],
[
2.7134792172529516,
5.542522495181232,
5.854968044337073
],
[
0.003241741884843295,
2.7624154372524417,
1.923189546410808
],
... | [
[
5.43183100521711,
0,
0.14969773988151522
],
[
-0.012162509974853025,
5.556413529003741,
-0.008762773211591489
],
[
0,
0,
7.71836047
]
] | [
57,
57,
57,
57,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.451816 | 0.356 | 0.019889 | 2 | 2 | [
"La",
"Ni",
"O"
] |
mp-1068021 | mp-1068021 | Sm(MgBi)2 | # generated using pymatgen
data_Sm(MgBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86968755
_cell_length_b 4.86968755
_cell_length_c 7.40570900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999392
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(MgBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86968755
_cell_length_b 4.86968755
_cell_length_c 7.40570900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-9.943782093113727e-16,
2.8115153317365555,
4.758330958098001
],
[
2.4348439987601136,
1.4057576658682773,
2.6473780419020008
],
[
-9.943782093113727e-16,
2.8115153317365555,
1.7804509349440012
],
[
2.4348439987601136,
1.40575766... | [
[
4.869687997520227,
0,
1.3794703384680172e-15
],
[
-2.434843998760116,
4.217272997604833,
2.9818236354776083e-16
],
[
0,
0,
7.405709
]
] | [
62,
12,
12,
83,
83
] | [
1,
1,
1
] | -0.411606 | 0 | 0.056748 | 164 | 164 | [
"Bi",
"Mg",
"Sm"
] |
mp-3136 | mp-3136 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00933500
_cell_length_b 4.00933500
_cell_length_c 4.00933500
_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_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00933500
_cell_length_b 4.00933500
_cell_length_c 4.00933500
_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
],
[
2.0046675,
2.0046675,
2.0046675000000005
],
[
2.0046675,
2.0046675,
2.4550096372297266e-16
],
[
-1.2275048186148633e-16,
2.0046675,
2.0046675
],
[
2.0046675,
0,
2.0046675
]
] | [
[
4.009335,
0,
2.4550096372297266e-16
],
[
-2.4550096372297266e-16,
4.009335,
2.4550096372297266e-16
],
[
0,
0,
4.009335
]
] | [
11,
41,
8,
8,
8
] | [
1,
1,
1
] | -2.804323 | 1.5859 | 0.041195 | 221 | 221 | [
"Na",
"Nb",
"O"
] |
mp-1228691 | mp-1228691 | Al4GaSb5 | # generated using pymatgen
data_Al4GaSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.65411469
_cell_length_b 11.65411469
_cell_length_c 11.65411469
_cell_angle_alpha 158.18816389
_cell_angle_beta 149.02009783
_cell_angle_gamma 38.20925421
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Al4GaSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40984400
_cell_length_b 6.22491400
_cell_length_c 22.02446999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4058404649279415,
3.594209930717941,
0.832291811576887
],
[
0.8019429263419783,
1.1981698144067643,
4.162103629647461
],
[
3.207920996658496,
4.792397715874847,
4.995121272710193
],
[
1.604017526263893,
2.3963875508139045,
8.324913958575639
],
[
... | [
[
4.3301985816097925,
0,
-0.8343286731002971
],
[
-0.3203220117412777,
5.990250047029119,
-1.6624838226854612
],
[
0,
0,
11.65411469
]
] | [
13,
13,
13,
13,
31,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.245693 | 0.9979 | 0.009259 | 44 | 44 | [
"Al",
"Ga",
"Sb"
] |
mp-1186697 | mp-1186697 | Pr2TlIn | # generated using pymatgen
data_Pr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55560787
_cell_length_b 5.55560787
_cell_length_c 5.55560787
_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_Pr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85681600
_cell_length_b 7.85681600
_cell_length_c 7.85681600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.811297548884755,
3.402101123122625,
8.333411805
],
[
1.6037658496282496,
1.1340337077075422,
2.777803935
],
[
0,
0,
0
],
[
3.2075316992565037,
2.268067415415084,
5.555607870000001
]
] | [
[
4.811297548884755,
0,
2.7778039350000006
],
[
1.6037658496282519,
4.536134830830167,
2.7778039350000006
],
[
0,
0,
5.55560787
]
] | [
59,
59,
81,
49
] | [
1,
1,
1
] | -0.437351 | 0 | 0.00341 | 225 | 225 | [
"In",
"Pr",
"Tl"
] |
mp-1183199 | mp-1183199 | AcTlRh2 | # generated using pymatgen
data_AcTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97984335
_cell_length_b 4.97984335
_cell_length_c 4.97984335
_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_AcTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04256200
_cell_length_b 7.04256200
_cell_length_c 7.04256200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.875113898644668,
2.0330125344153362,
4.97984335
],
[
0,
0,
0
],
[
4.312670847967001,
3.0495188016230053,
7.469765025000001
],
[
1.4375569493223337,
1.0165062672076688,
2.489921675000001
]
] | [
[
4.312670847967001,
0,
2.4899216750000006
],
[
1.437556949322333,
4.066025068830673,
2.4899216750000006
],
[
0,
0,
4.9798433499999994
]
] | [
89,
81,
45,
45
] | [
1,
1,
1
] | -0.3262 | 0 | 0 | 225 | 225 | [
"Ac",
"Rh",
"Tl"
] |
mp-999389 | mp-999389 | NbFe3 | # generated using pymatgen
data_NbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18436236
_cell_length_b 4.18436236
_cell_length_c 4.18436236
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91758200
_cell_length_b 5.91758200
_cell_length_c 5.91758200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
3.623764102399405,
2.562388170227002,
6.27654354
],
[
1.2079213674664684,
0.854129390075667,
2.0921811800000003
],
[
2.4158427349329363,
1.7082587801513351,
4.18436236
]
] | [
[
3.6237641023994063,
0,
2.0921811800000003
],
[
1.2079213674664677,
3.4165175603026694,
2.0921811800000008
],
[
0,
0,
4.184362359999999
]
] | [
41,
26,
26,
26
] | [
1,
1,
1
] | -0.048562 | 0 | 0.05254 | 225 | 225 | [
"Nb",
"Fe"
] |
mp-3319 | mp-3319 | Mg(RhO2)2 | # generated using pymatgen
data_Mg(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12543270
_cell_length_b 6.12543270
_cell_length_c 6.12543270
_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_Mg(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66267000
_cell_length_b 8.66267000
_cell_length_c 8.66267000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7682601091239682,
1.2503487140632232,
3.062716350000001
],
[
3.536520218247936,
2.5006974281264456,
6.125432700000001
],
[
5.304780327371904,
1.8755230710948338,
9.18814905
],
[
6.188910381933888,
4.376220499221278,
10.719507225000001
],
[
6.18... | [
[
5.304780327371904,
0,
3.062716350000001
],
[
1.7682601091239678,
5.0013948562528885,
3.0627163500000005
],
[
0,
0,
6.125432699999999
]
] | [
12,
12,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.645077 | 1.2878 | 0.010927 | 227 | 227 | [
"Mg",
"O",
"Rh"
] |
mp-1520732 | mp-1520732 | SrCaGdBiO6 | # generated using pymatgen
data_SrCaGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88501932
_cell_length_b 6.06965528
_cell_length_c 8.46564145
_cell_angle_alpha 89.93206182
_cell_angle_beta 89.72135816
_cell_angle_gamma 89.95430366
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrCaGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88501932
_cell_length_b 6.06965528
_cell_length_c 8.46564145
_cell_angle_alpha 89.93206182
_cell_angle_beta 89.72135816
_cell_angle_gamma 89.95430366
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.011629374648347,
3.3437638680610156,
2.1375486961421926
],
[
2.8781262713276594,
2.7258852423477005,
6.363909831515055
],
[
5.798352736291083,
0.30337283765750184,
2.130001128948455
],
[
0.09140290968492454,
5.766276272751214,
6.371457398708792
],
... | [
[
5.884949727179995,
0,
0.02862001637584963
],
[
0.004805918796011831,
6.069649110408716,
0.007197061281397574
],
[
0,
0,
8.46564145
]
] | [
38,
38,
20,
20,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.822198 | 1.5225 | 0 | 2 | 2 | [
"Bi",
"Ca",
"Gd",
"O",
"Sr"
] |
mp-1275414 | mp-1275414 | Li2CoNiO4 | # generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97562307
_cell_length_b 5.05352989
_cell_length_c 5.05668703
_cell_angle_alpha 70.95803803
_cell_angle_beta 88.94933603
_cell_angle_gamma 90.56713036
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97562307
_cell_length_b 5.05352989
_cell_length_c 5.05668703
_cell_angle_alpha 109.04196197
_cell_angle_beta 91.05066397
_cell_angle_gamma 90.56713036
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.934989621760687,
2.388153323500468,
1.6494056060412725
],
[
1.4072978817926713,
4.776316199652441,
0.8523031368800978
],
[
1.4474310442441138,
2.3881628761519726,
-0.8516599781954369
],
[
2.9751128153773796,
0.00006209223478067624,
5.002082967242151
... | [
[
2.9751227842121297,
0,
-0.054562565721292276
],
[
-0.08026664596946981,
4.776325752303945,
-1.6487673949185102
],
[
0,
0,
5.05668703
]
] | [
3,
3,
27,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.582478 | 0.1668 | 0.057968 | 2 | 2 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1102049 | mp-1102049 | TaBe3 | # generated using pymatgen
data_TaBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46210453
_cell_length_b 7.46210453
_cell_length_c 7.46210451
_cell_angle_alpha 35.62144657
_cell_angle_beta 35.62144657
_cell_angle_gamma 35.62144647
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56492000
_cell_length_b 4.56492000
_cell_length_c 20.94353244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.414198513067005,
3.3412286382379817,
5.533896678473028
],
[
0.8807077447135638,
0.5435053649128228,
4.720783887481205
],
[
0,
0,
0
],
[
4.829079836273511,
1.6146003395275592,
3.6922335493824705
],
[
2.616333003202565,
1.6146003395275592,
... | [
[
4.3461332725845,
0,
1.3962880279771173
],
[
1.9487729851960693,
3.884734003150804,
1.3962880279771166
],
[
0,
0,
7.46210451
]
] | [
73,
73,
73,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.238537 | 0 | 0 | 166 | 166 | [
"Be",
"Ta"
] |
mp-29588 | mp-29588 | Nd3(BN2)2 | # generated using pymatgen
data_Nd3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52385140
_cell_length_b 6.52385140
_cell_length_c 6.52385140
_cell_angle_alpha 148.36023692
_cell_angle_beta 122.17288125
_cell_angle_gamma 67.42833030
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55698800
_cell_length_b 6.30842800
_cell_length_c 10.85330000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4738662914995073,
1.6262411975310906,
2.207041901523578
],
[
0.08417235744492924,
3.8277960612695043,
0.2970653125156623
],
[
0,
0,
0
],
[
1.155403468663312,
3.5071477567873584,
-2.4461433874954124
],
[
1.4026351802811248,
1.946889502013237... | [
[
3.4222615829328933,
0,
-0.9696851486834613
],
[
-0.8642229339884567,
5.454037258800596,
-3.0500590372772987
],
[
0,
0,
6.5238514
]
] | [
60,
60,
60,
5,
5,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.45668 | 0 | 0 | 71 | 71 | [
"B",
"N",
"Nd"
] |
mp-556888 | mp-556888 | KSbF6 | # generated using pymatgen
data_KSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27285800
_cell_length_b 5.27285800
_cell_length_c 10.25370900
_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_KSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27285800
_cell_length_b 5.27285800
_cell_length_c 10.25370900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.636429,
2.636429,
7.6902817500000005
],
[
2.636429,
2.636429,
2.5634272500000006
],
[
0,
0,
0
],
[
0,
0,
5.1268545
],
[
4.309174653346,
0.9636833466540001,
1.3515823981260002
],
[
4.309174653346,
4.309174653346,
3.775272... | [
[
5.272858,
0,
3.228694336029257e-16
],
[
-3.228694336029257e-16,
5.272858,
3.228694336029257e-16
],
[
0,
0,
10.253709
]
] | [
19,
19,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.904266 | 4.9335 | 0.000342 | 132 | 132 | [
"F",
"K",
"Sb"
] |
mp-1222749 | mp-1222749 | LaZn2Ni3 | # generated using pymatgen
data_LaZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90740200
_cell_length_b 5.24195816
_cell_length_c 5.24195746
_cell_angle_alpha 60.02870977
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24195781
_cell_length_b 5.24195781
_cell_length_c 3.90740200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.907402,
0.00009990159701268184,
0.00005771157581918037
],
[
-1.8536995607799386e-16,
3.0273211216010307,
0.001855457459806731
],
[
-9.268497803899693e-17,
1.5136605608005154,
2.6217369687720304
],
[
1.9537009999999997,
2.270518087090867,
1.311642462678... | [
[
3.907402,
0,
2.392593676140983e-16
],
[
-2.7805493411699077e-16,
4.540981682401545,
-2.61870401368391
],
[
0,
0,
5.24195746
]
] | [
57,
30,
30,
28,
28,
28
] | [
1,
1,
1
] | -0.360053 | 0 | 0 | 191 | 191 | [
"La",
"Ni",
"Zn"
] |
mp-1226355 | mp-1226355 | Cr2Rh2C | # generated using pymatgen
data_Cr2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90136458
_cell_length_b 8.90136458
_cell_length_c 8.90136434
_cell_angle_alpha 17.84213521
_cell_angle_beta 17.84213521
_cell_angle_gamma 17.84213423
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76073406
_cell_length_b 2.76073406
_cell_length_c 26.27248850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5303881696958375,
0.8980852637703401,
8.05332972931192
],
[
2.5270166239747254,
1.482941672076197,
1.7042683612384724
],
[
3.562730058631041,
2.090734512855063,
4.007578904822421
],
[
0.49467473503952136,
0.29029242299147395,
5.750019185727973
],
[... | [
[
2.727337307267521,
0,
0.4281168752751978
],
[
1.3300674864030415,
2.381026935846537,
0.4281168752751978
],
[
0,
0,
8.90136434
]
] | [
24,
24,
45,
45,
6
] | [
1,
1,
1
] | -0.11223 | 0 | 0 | 166 | 166 | [
"C",
"Cr",
"Rh"
] |
mp-1227319 | mp-1227319 | Bi3Sb | # generated using pymatgen
data_Bi3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37594662
_cell_length_b 8.37594662
_cell_length_c 8.37594735
_cell_angle_alpha 31.57620620
_cell_angle_beta 31.57620620
_cell_angle_gamma 31.57620205
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55786239
_cell_length_b 4.55786239
_cell_length_c 23.85552431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7442723809741816,
0.452623817934415,
5.743658608291141
],
[
5.673735360172877,
3.450440761095535,
5.061385072958676
],
[
2.441925228759967,
1.4850390104561024,
8.115470116642163
],
[
3.9471768654886037,
2.400446810321482,
2.7918049665080034
]
] | [
[
4.385914983044431,
0,
1.240106016099996
],
[
2.0176399346533835,
3.8942751999037672,
1.240106016099996
],
[
0,
0,
8.37594735
]
] | [
83,
83,
83,
51
] | [
1,
1,
1
] | -0.057183 | 0.0761 | 0 | 160 | 160 | [
"Bi",
"Sb"
] |
mp-866006 | mp-866006 | CaBi3 | # generated using pymatgen
data_CaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99689200
_cell_length_b 4.99689200
_cell_length_c 4.99689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99689200
_cell_length_b 4.99689200
_cell_length_c 4.99689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.498446,
2.498446,
2.4984460000000004
],
[
2.498446,
0,
1.529856948371254e-16
],
[
-1.529856948371254e-16,
2.498446,
1.529856948371254e-16
],
[
0,
0,
2.498446
]
] | [
[
4.996892,
0,
3.059713896742508e-16
],
[
-3.059713896742508e-16,
4.996892,
3.059713896742508e-16
],
[
0,
0,
4.996892
]
] | [
20,
83,
83,
83
] | [
1,
1,
1
] | -0.37687 | 0 | 0.02324 | 221 | 221 | [
"Ca",
"Bi"
] |
mp-1113594 | mp-1113594 | Cs2GaAgI6 | # generated using pymatgen
data_Cs2GaAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33998507
_cell_length_b 8.33998507
_cell_length_c 8.33998507
_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_Cs2GaAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.79452000
_cell_length_b 11.79452000
_cell_length_c 11.79452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4075463126009815,
1.7023923236608178,
4.169992534999999
],
[
7.222638937802938,
5.107176970982459,
12.509977604999998
],
[
0,
0,
0
],
[
4.81509262520196,
3.404784647321638,
8.33998507
],
[
3.5841141955690783,
5.145651037497193,
6.207876... | [
[
7.222638937802938,
0,
4.1699925350000004
],
[
2.407546312600978,
6.80956929464328,
4.169992535
],
[
0,
0,
8.339985069999997
]
] | [
55,
55,
31,
47,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.034579 | 0 | 0.075172 | 225 | 225 | [
"Ag",
"Cs",
"Ga",
"I"
] |
mp-754408 | mp-754408 | Ba2SrI6 | # generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32958714
_cell_length_b 9.32958714
_cell_length_c 10.45325486
_cell_angle_alpha 88.84926020
_cell_angle_beta 88.84926020
_cell_angle_gamma 119.99775303
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32990400
_cell_length_b 16.15913600
_cell_length_c 10.45325486
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.30186589
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.881496438313609,
3.1447009362215423,
4.935663975281151
],
[
4.379708148039624,
2.2749156382822835,
-0.08376590852120926
],
[
0.2788161874597917,
5.800035602403788,
10.16229140528115
],
[
-0.22297210281419141,
4.930250304464528,
5.142861521478791
],
... | [
[
9.327705542036307,
0,
-0.18736468162002903
],
[
-4.66918120653689,
8.07495124068607,
-0.187364681620029
],
[
0,
0,
10.45325486
]
] | [
56,
56,
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.964911 | 3.0364 | 0.056285 | 15 | 15 | [
"Ba",
"I",
"Sr"
] |
mp-1185039 | mp-1185039 | Li2CeSn | # generated using pymatgen
data_Li2CeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86728892
_cell_length_b 4.86728892
_cell_length_c 4.86728892
_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_Li2CeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88338600
_cell_length_b 6.88338600
_cell_length_c 6.88338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.215195852278524,
2.9805935711755525,
7.300933379999999
],
[
1.4050652840928408,
0.9935311903918495,
2.4336444599999996
],
[
2.810130568185682,
1.9870623807837011,
4.867288919999999
],
[
0,
0,
0
]
] | [
[
4.215195852278525,
0,
2.4336444599999996
],
[
1.4050652840928401,
3.974124761567403,
2.43364446
],
[
0,
0,
4.867288919999999
]
] | [
3,
3,
58,
50
] | [
1,
1,
1
] | -0.376629 | 0 | 0.048985 | 225 | 225 | [
"Ce",
"Li",
"Sn"
] |
mp-28067 | mp-28067 | ThIN | # generated using pymatgen
data_ThIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12015300
_cell_length_b 4.12015300
_cell_length_c 9.97128200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12015300
_cell_length_b 4.12015300
_cell_length_c 9.97128200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | [
[
-1.2614330458618412e-16,
2.0600765,
8.8310659033
],
[
2.0600765,
0,
1.1402160967000001
],
[
2.0600765,
0,
6.823029191576
],
[
-1.2614330458618412e-16,
2.0600765,
3.1482528084240005
],
[
0,
0,
0
],
[
2.0600765,
2.0600765,
2... | [
[
4.120153,
0,
2.5228660917236823e-16
],
[
-2.5228660917236823e-16,
4.120153,
2.5228660917236823e-16
],
[
0,
0,
9.971282
]
] | [
90,
90,
53,
53,
7,
7
] | [
1,
1,
1
] | -2.035434 | 2.6895 | 0 | 129 | 129 | [
"Th",
"I",
"N"
] |
mp-1213152 | mp-1213152 | Er3Ga2Ge3 | # generated using pymatgen
data_Er3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96696390
_cell_length_b 5.96696390
_cell_length_c 9.38175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.98067103
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43062000
_cell_length_b 9.33833600
_cell_length_c 9.38175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0244784734218273,
3.800974375221844,
7.0363185
],
[
1.6021720699734314,
2.0135091177472555,
2.3454395000000003
],
[
0.11411980127260983,
4.657174513012023,
9.381758
],
[
4.5125307421226495,
1.1573089799570766,
3.6537116203814057e-16
],
[
4.5125... | [
[
5.9669639000000005,
0,
3.6537116203814043e-16
],
[
-1.3403133566047418,
5.814483492969099,
3.6537116203814033e-16
],
[
0,
0,
9.381758
]
] | [
68,
68,
68,
68,
68,
68,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.706364 | 0 | 0 | 63 | 63 | [
"Er",
"Ga",
"Ge"
] |
mp-1224318 | mp-1224318 | GeTe2Pb | # generated using pymatgen
data_GeTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48161400
_cell_length_b 4.48161400
_cell_length_c 6.34196200
_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_GeTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48161400
_cell_length_b 4.48161400
_cell_length_c 6.34196200
_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,
3.170981
],
[
2.240807,
2.240807,
2.7441971200569836e-16
],
[
2.240807,
2.240807,
3.1709810000000003
]
] | [
[
4.481614,
0,
2.7441971200569836e-16
],
[
-2.7441971200569836e-16,
4.481614,
2.7441971200569836e-16
],
[
0,
0,
6.341962
]
] | [
32,
52,
52,
82
] | [
1,
1,
1
] | -0.38004 | 0.5836 | 0.079944 | 123 | 123 | [
"Ge",
"Pb",
"Te"
] |
mp-1221820 | mp-1221820 | Mn2InSnPd4 | # generated using pymatgen
data_Mn2InSnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89033812
_cell_length_b 7.89033812
_cell_length_c 7.89033807
_cell_angle_alpha 33.41022420
_cell_angle_beta 33.41022420
_cell_angle_gamma 33.41022478
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn2InSnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53609195
_cell_length_b 4.53609195
_cell_length_c 22.32909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.5825631231896806,
0.9686037610672553,
2.6170898553275586
],
[
4.738763656156604,
2.900348322859261,
7.881010877167754
],
[
0,
0,
0
],
[
3.160663389673142,
1.934476041963258,
5.249050366247654
],
[
3.9491604068216803,
2.417073649103916,
... | [
[
4.344654563537699,
0,
1.3038813312476556
],
[
1.9766722158085859,
3.868952083926516,
1.3038813312476556
],
[
0,
0,
7.89033807
]
] | [
25,
25,
49,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.407346 | 0 | 0 | 166 | 166 | [
"In",
"Mn",
"Pd",
"Sn"
] |
mp-21215 | mp-21215 | InPd | # generated using pymatgen
data_InPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30961600
_cell_length_b 3.30961600
_cell_length_c 3.30961600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30961600
_cell_length_b 3.30961600
_cell_length_c 3.30961600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
0,
0,
0
],
[
1.654808,
1.654808,
1.6548080000000003
]
] | [
[
3.309616,
0,
2.0265553204034334e-16
],
[
-2.0265553204034334e-16,
3.309616,
2.0265553204034334e-16
],
[
0,
0,
3.309616
]
] | [
49,
46
] | [
1,
1,
1
] | -0.495448 | 0 | 0 | 221 | 221 | [
"In",
"Pd"
] |
mp-1095683 | mp-1095683 | NbIr | # generated using pymatgen
data_NbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87229600
_cell_length_b 4.89446700
_cell_length_c 13.90158800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87229600
_cell_length_b 4.89446700
_cell_length_c 13.90158800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.3249122889970022e-17,
0.21637459713599996,
3.475397
],
[
-2.864505443641474e-16,
4.678092402863999,
10.426191000000001
],
[
-9.68926027235889e-17,
1.582376286633,
8.125088941536
],
[
-2.028070645305285e-16,
3.3120907133669997,
5.776499058464
],
[
... | [
[
2.872296,
0,
1.758774051301873e-16
],
[
-2.996996672541174e-16,
4.894467,
2.996996672541174e-16
],
[
0,
0,
13.901588
]
] | [
41,
41,
41,
41,
41,
41,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.514282 | 0 | 0.005338 | 51 | 51 | [
"Ir",
"Nb"
] |
mp-972635 | mp-972635 | SmErHg2 | # generated using pymatgen
data_SmErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31260497
_cell_length_b 5.31260497
_cell_length_c 5.31260497
_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_SmErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51315800
_cell_length_b 7.51315800
_cell_length_c 7.51315800
_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
],
[
3.0672339095276446,
2.1688618969123215,
5.31260497
],
[
4.600850864291466,
3.253292845368483,
7.968907455000001
],
[
1.5336169547638219,
1.0844309484561607,
2.656302485
]
] | [
[
4.600850864291466,
0,
2.6563024850000008
],
[
1.5336169547638219,
4.337723793824645,
2.6563024850000003
],
[
0,
0,
5.31260497
]
] | [
62,
68,
80,
80
] | [
1,
1,
1
] | -0.468724 | 0 | 0 | 225 | 225 | [
"Sm",
"Er",
"Hg"
] |
mp-23167 | mp-23167 | TlCl | # generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90081200
_cell_length_b 3.90081200
_cell_length_c 3.90081200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90081200
_cell_length_b 3.90081200
_cell_length_c 3.90081200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
0,
0,
0
],
[
1.9504059999999999,
1.950406,
1.9504060000000003
]
] | [
[
3.900812,
0,
2.388558464937793e-16
],
[
-2.388558464937793e-16,
3.900812,
2.388558464937793e-16
],
[
0,
0,
3.900812
]
] | [
81,
17
] | [
1,
1,
1
] | -1.277134 | 2.5887 | 0.04686 | 221 | 221 | [
"Cl",
"Tl"
] |
mp-973100 | mp-973100 | ScCu3 | # generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31655880
_cell_length_b 4.31655880
_cell_length_c 4.31655880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10453600
_cell_length_b 6.10453600
_cell_length_c 6.10453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
2.4921663851528475,
1.7622277507867439,
4.316558799999999
],
[
3.7382495777292717,
2.6433416261801166,
6.4748382
],
[
1.2460831925764237,
0.8811138753933722,
2.1582793999999996
]
] | [
[
3.738249577729272,
0,
2.1582793999999996
],
[
1.2460831925764233,
3.5244555015734886,
2.1582793999999996
],
[
0,
0,
4.3165588
]
] | [
21,
29,
29,
29
] | [
1,
1,
1
] | -0.155454 | 0 | 0.039186 | 225 | 225 | [
"Sc",
"Cu"
] |
mp-19265 | mp-19265 | DyNiO3 | # generated using pymatgen
data_DyNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21173600
_cell_length_b 5.62269700
_cell_length_c 7.45341500
_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_DyNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21173600
_cell_length_b 5.62269700
_cell_length_c 7.45341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.11045232104799968,
5.186639979559,
5.59006125
],
[
2.7163203210480003,
3.2474055204409997,
1.8633537500000004
],
[
2.495415678952,
2.375291479559,
5.59006125
],
[
5.101283678952,
0.436057020441,
1.8633537500000004
],
[
2.605868,
0,
3.72... | [
[
5.211736,
0,
3.1912679052005153e-16
],
[
-3.4429089418127125e-16,
5.622697,
3.4429089418127125e-16
],
[
0,
0,
7.453415
]
] | [
66,
66,
66,
66,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.503393 | 0 | 0 | 62 | 62 | [
"Dy",
"Ni",
"O"
] |
mp-1214527 | mp-1214527 | Ba3Sn4Bi | # generated using pymatgen
data_Ba3Sn4Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36607800
_cell_length_b 9.36607800
_cell_length_c 9.44150283
_cell_angle_alpha 119.73609465
_cell_angle_beta 119.73609465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba3Sn4Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36607800
_cell_length_b 9.36607800
_cell_length_c 13.45812000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3697617889519165,
1.9219037707749485,
2.397936748884871
],
[
4.109285366855752,
5.765711312324846,
-2.2476915940494955
],
[
5.033662181314506,
5.106898074933359,
2.473059495863926
],
[
0.44538497449316355,
2.580717008166435,
-2.3228143410285496
],
... | [
[
8.13274637457793,
0,
-4.645627353638424
],
[
-2.653699218770261,
7.687615083099795,
-4.645629332230309
],
[
0,
0,
9.441501840704108
]
] | [
56,
56,
56,
56,
56,
56,
50,
50,
50,
50,
50,
50,
50,
50,
83,
83
] | [
1,
1,
1
] | -0.645199 | 0 | 0.009661 | 140 | 140 | [
"Ba",
"Bi",
"Sn"
] |
mp-27418 | mp-27418 | KAuO2 | # generated using pymatgen
data_KAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08163200
_cell_length_b 3.77401600
_cell_length_c 5.88121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08163200
_cell_length_b 3.77401600
_cell_length_c 5.88121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
-1.1554591535827244e-16,
1.887008,
2.940605
],
[
0,
0,
0
],
[
1.540816,
0,
4.53151347347
],
[
1.540816,
0,
1.3496965265300003
]
] | [
[
3.081632,
0,
1.886955382475028e-16
],
[
-2.310918307165449e-16,
3.774016,
2.310918307165449e-16
],
[
0,
0,
5.88121
]
] | [
19,
79,
8,
8
] | [
1,
1,
1
] | -1.121361 | 1.2102 | 0.027925 | 47 | 47 | [
"K",
"Au",
"O"
] |
mp-1222814 | mp-1222814 | LaYCo10 | # generated using pymatgen
data_LaYCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96209800
_cell_length_b 4.96143800
_cell_length_c 8.64148600
_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_LaYCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96209800
_cell_length_b 4.96143800
_cell_length_c 8.64148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5190022914670116e-16,
2.480719,
1.5190022914670116e-16
],
[
0,
0,
4.320743
],
[
-1.5190022914670116e-16,
2.480719,
2.88863273265
],
[
0,
0,
7.165641172004
],
[
0,
0,
1.475844827996
],
[
-1.5190022914670116e-16,
2.480719,
... | [
[
3.962098,
0,
2.426085316804065e-16
],
[
-3.038004582934023e-16,
4.961438,
3.038004582934023e-16
],
[
0,
0,
8.641486
]
] | [
57,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.063548 | 0 | 0.030008 | 47 | 47 | [
"Co",
"La",
"Y"
] |
mp-144 | mp-144 | Ho | # generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60875345
_cell_length_b 3.60875345
_cell_length_c 5.57752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998984
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
... | # generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60875345
_cell_length_b 3.60875345
_cell_length_c 5.57752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
... | [
[
1.8043770020951424,
1.0417573345712547,
4.183146000000001
],
[
-5.953585788033231e-17,
2.08351466914251,
1.3943820000000011
]
] | [
[
3.608754004190284,
0,
1.0222768091391477e-15
],
[
-1.8043770020951422,
3.1252720037137647,
2.209724180727234e-16
],
[
0,
0,
5.577528
]
] | [
67,
67
] | [
1,
1,
1
] | 0.010344 | 0 | 0.010344 | 194 | 194 | [
"Ho"
] |
mp-570173 | mp-570173 | K2SnCl6 | # generated using pymatgen
data_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29233100
_cell_length_b 7.29233100
_cell_length_c 10.06924500
_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_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29233100
_cell_length_b 7.29233100
_cell_length_c 10.06924500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.2326324543682543e-16,
3.6461655,
2.5173112500000006
],
[
-2.2326324543682543e-16,
3.6461655,
7.551933750000001
],
[
3.6461655,
0,
7.551933750000001
],
[
3.6461655,
0,
2.5173112500000006
],
[
3.6461654999999995,
3.6461655,
5.03462250000... | [
[
7.292331,
0,
4.465264908736509e-16
],
[
-4.465264908736509e-16,
7.292331,
4.465264908736509e-16
],
[
0,
0,
10.069245
]
] | [
19,
19,
19,
19,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.857857 | 2.4713 | 0.006513 | 128 | 128 | [
"Cl",
"K",
"Sn"
] |
mp-13336 | mp-13336 | RbSc5Te8 | # generated using pymatgen
data_RbSc5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98042947
_cell_length_b 10.98042947
_cell_length_c 10.35527420
_cell_angle_alpha 75.80728786
_cell_angle_beta 75.80728786
_cell_angle_gamma 21.93493236
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbSc5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.55975199
_cell_length_b 4.17808800
_cell_length_c 10.35527420
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.46245766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.1819332043657416,
1.5636508623053063,
5.438968773958024
],
[
1.804875595912451,
5.013565499689969,
-1.6669180645980242
],
[
0.4037378856684837,
4.795966729872426,
2.0833665275779487
],
[
3.206013306156419,
5.231164269507513,
... | [
[
4.101776770586135,
0,
-0.7948878216670824
],
[
-0.49202557876123354,
10.027130999379938,
-2.538948307528966
],
[
0,
0,
10.98042947
]
] | [
37,
21,
21,
21,
21,
21,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.477732 | 0.3563 | 0 | 12 | 12 | [
"Rb",
"Sc",
"Te"
] |
mp-1185248 | mp-1185248 | LiYPd2 | # generated using pymatgen
data_LiYPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71873851
_cell_length_b 4.71873851
_cell_length_c 4.71873851
_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_LiYPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67330400
_cell_length_b 6.67330400
_cell_length_c 6.67330400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7243649489839536,
1.926416929853496,
4.71873851
],
[
0,
0,
0
],
[
4.08654742347593,
2.889625394780244,
7.078107765
],
[
1.3621824744919764,
0.9632084649267472,
2.359369255
]
] | [
[
4.08654742347593,
0,
2.3593692550000003
],
[
1.3621824744919768,
3.852833859706992,
2.3593692550000003
],
[
0,
0,
4.71873851
]
] | [
3,
39,
46,
46
] | [
1,
1,
1
] | -0.680017 | 0 | 0.035733 | 225 | 225 | [
"Li",
"Pd",
"Y"
] |
mp-1227577 | mp-1227577 | Ce4Ni4Bi3Sb5 | # generated using pymatgen
data_Ce4Ni4Bi3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49298600
_cell_length_b 4.49298600
_cell_length_c 19.21027300
_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_Ce4Ni4Bi3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49298600
_cell_length_b 4.49298600
_cell_length_c 19.21027300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.246493,
0,
6.947395230450001
],
[
2.246493,
0,
16.608356783788
],
[
-1.3755802308784674e-16,
2.246493,
2.6019162162120004
],
[
-1.3755802308784674e-16,
2.246493,
12.26287776955
],
[
2.246493,
2.246493,
4.801838259626
],
[
2.2464... | [
[
4.492986,
0,
2.751160461756935e-16
],
[
-2.751160461756935e-16,
4.492986,
2.751160461756935e-16
],
[
0,
0,
19.210273
]
] | [
58,
58,
58,
58,
28,
28,
28,
28,
83,
83,
83,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.725059 | 0 | 0 | 115 | 115 | [
"Bi",
"Ce",
"Ni",
"Sb"
] |
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