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-938 | mp-938 | GeTe | # generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37516434
_cell_length_b 4.37516434
_cell_length_c 4.37516386
_cell_angle_alpha 57.82672844
_cell_angle_beta 57.82672844
_cell_angle_gamma 57.82672218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | # generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23066609
_cell_length_b 4.23066609
_cell_length_c 10.88957974
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.965440029463505,
3.4554256001864947,
4.135570530578978
],
[
2.6244885022973845,
1.8263688020441833,
3.99869558049837
]
] | [
[
3.7033213686638518,
0,
2.0454699225040596
],
[
1.2867697107318674,
3.4725801461082697,
2.0454699225040596
],
[
0,
0,
4.37516386
]
] | [
32,
52
] | [
1,
1,
1
] | -0.303222 | 0.8215 | 0 | 160 | 160 | [
"Ge",
"Te"
] |
mp-1039605 | mp-1039605 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71281919
_cell_length_b 5.71281919
_cell_length_c 6.15415984
_cell_angle_alpha 65.16960488
_cell_angle_beta 65.16960488
_cell_angle_gamma 65.95517688
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58478000
_cell_length_b 6.21910000
_cell_length_c 6.15415984
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.03879579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.951371796941117,
3.6775995373462735,
4.537142783535502
],
[
2.0008860215836513,
2.2156665716893573,
3.3379465336093146
],
[
4.638568301352048,
2.7607538007658685,
7.6142227035355035
],
[
2.6880825259945804,
1.2988208351089516,
6.415026453609315
],
... | [
[
5.184696669416617,
0,
2.399004698572409
],
[
1.4547576535190818,
4.976420372455226,
2.399004698572409
],
[
0,
0,
6.15415984
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.039687 | 0 | 0.052223 | 15 | 15 | [
"Ce",
"Mg"
] |
mp-1209064 | mp-1209064 | ScMn6(Sn2Ge)2 | # generated using pymatgen
data_ScMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29889553
_cell_length_b 5.29889553
_cell_length_c 8.60609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999407
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_ScMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29889553
_cell_length_b 5.29889553
_cell_length_c 8.60609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
2.649448002475083,
2.326008932644209e-16,
1.993033672896001
],
[
2.649448002475083,
2.326008932644209e-16,
6.613060327104001
],
[
3.9741720037126234,
2.2944890019367477,
1.9930336728960019
],
[
3.9741720037126234,
2.2944890019367... | [
[
5.298896004950166,
0,
1.5010550715318323e-15
],
[
-2.649448002475084,
4.588978003873495,
3.244637724915359e-16
],
[
0,
0,
8.606094
]
] | [
21,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
32,
32
] | [
1,
1,
1
] | -0.215545 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Sc",
"Sn"
] |
mp-865649 | mp-865649 | Ti2TcRh | # generated using pymatgen
data_Ti2TcRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38736565
_cell_length_b 4.38736565
_cell_length_c 4.38736565
_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_Ti2TcRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20467201
_cell_length_b 6.20467201
_cell_length_c 6.20467201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7995701085912246,
2.6867017893785623,
6.581048474999999
],
[
1.2665233695304083,
0.8955672631261873,
2.193682825
],
[
0,
0,
0
],
[
2.5330467390608167,
1.7911345262523755,
4.38736565
]
] | [
[
3.7995701085912255,
0,
2.1936828250000002
],
[
1.2665233695304075,
3.582269052504749,
2.193682825
],
[
0,
0,
4.387365649999999
]
] | [
22,
22,
43,
45
] | [
1,
1,
1
] | -0.73315 | 0 | 0 | 225 | 225 | [
"Ti",
"Tc",
"Rh"
] |
mp-862881 | mp-862881 | CaPmCd2 | # generated using pymatgen
data_CaPmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42067493
_cell_length_b 5.42067493
_cell_length_c 5.42067493
_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_CaPmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66599200
_cell_length_b 7.66599200
_cell_length_c 7.66599200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.129628130024956,
2.212981273332819,
5.420674929999999
],
[
0,
0,
0
],
[
1.5648140650124773,
1.106490636666409,
2.710337464999998
],
[
4.694442195037434,
3.3194719099992294,
8.131012394999999
]
] | [
[
4.694442195037433,
0,
2.7103374650000003
],
[
1.5648140650124776,
4.425962546665639,
2.710337465
],
[
0,
0,
5.420674929999999
]
] | [
20,
61,
48,
48
] | [
1,
1,
1
] | -0.361251 | 0 | 0 | 225 | 225 | [
"Pm",
"Ca",
"Cd"
] |
mp-978095 | mp-978095 | Pr2CdPb | # generated using pymatgen
data_Pr2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53852276
_cell_length_b 5.53852276
_cell_length_c 5.53852276
_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_Pr2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83265400
_cell_length_b 7.83265400
_cell_length_c 7.83265400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5988338031994345,
1.1305462242325983,
2.7692613799999997
],
[
4.796501409598304,
3.3916386726977947,
8.307784139999999
],
[
3.197667606398869,
2.2610924484651966,
5.538522759999999
],
[
0,
0,
0
]
] | [
[
4.796501409598304,
0,
2.7692613799999997
],
[
1.5988338031994338,
4.522184896930393,
2.7692613799999997
],
[
0,
0,
5.53852276
]
] | [
59,
59,
48,
82
] | [
1,
1,
1
] | -0.443474 | 0 | 0.024506 | 225 | 225 | [
"Pr",
"Cd",
"Pb"
] |
mp-1105647 | mp-1105647 | Te6IrCl3 | # generated using pymatgen
data_Te6IrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22407314
_cell_length_b 9.22407314
_cell_length_c 9.22407338
_cell_angle_alpha 107.80222125
_cell_angle_beta 107.80222125
_cell_angle_gamma 107.80221852
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te6IrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.90612623
_cell_length_b 14.90612623
_cell_length_c 9.95861117
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.946742958266783,
0.5988972838981199,
4.956675736516471
],
[
-2.475805848417538,
6.407666334715324,
5.098700585747574
],
[
3.9484613710349996,
6.500646253767996,
-3.916095471138245
],
[
1.6401649950890473,
2.4651663748835877,
3.5160375497761964
],
[... | [
[
8.782401834147215,
0,
-2.8200963309144402
],
[
-3.867474401122705,
7.884999919663471,
-2.8200963309144402
],
[
0,
0,
9.22407338
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.551944 | 1.2223 | 0.066599 | 167 | 167 | [
"Cl",
"Ir",
"Te"
] |
mp-977551 | mp-977551 | ErLuMg2 | # generated using pymatgen
data_ErLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30417909
_cell_length_b 5.30417909
_cell_length_c 5.30417909
_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_ErLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50124201
_cell_length_b 7.50124201
_cell_length_c 7.50124201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.062369225441484,
2.1654220458066686,
5.304179089999998
],
[
0,
0,
0
],
[
4.593553838162226,
3.248133068710003,
7.956268634999998
],
[
1.5311846127207438,
1.0827110229033339,
2.652089544999999
]
] | [
[
4.593553838162227,
0,
2.6520895449999995
],
[
1.5311846127207411,
4.330844091613337,
2.652089544999999
],
[
0,
0,
5.304179089999999
]
] | [
68,
71,
12,
12
] | [
1,
1,
1
] | -0.054839 | 0 | 0.001667 | 225 | 225 | [
"Er",
"Lu",
"Mg"
] |
mvc-13531 | mvc-13531 | MoF4 | # generated using pymatgen
data_MoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06927100
_cell_length_b 5.33312029
_cell_length_c 6.37817262
_cell_angle_alpha 113.58654686
_cell_angle_beta 110.85048172
_cell_angle_gamma 90.01892985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06927100
_cell_length_b 5.33312029
_cell_length_c 6.37817262
_cell_angle_alpha 113.58654686
_cell_angle_beta 110.85048172
_cell_angle_gamma 90.01892985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.274126113132605,
2.234341537850268,
-2.5904563830217264
],
[
1.7727340407366419,
4.640299713222856,
-2.8659831724026676
],
[
2.6112694643603303,
2.923506841611518,
2.708176194558255
],
[
3.5783767171894265,
4.070578355461176,
-1.8283832888087272
],
... | [
[
4.73729680467948,
0,
-1.8043080268664178
],
[
-0.8146537942658252,
4.819202985659493,
-2.133961997344047
],
[
0,
0,
6.37817262
]
] | [
42,
42,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.641438 | 3.1859 | 0.047748 | 1 | 1 | [
"F",
"Mo"
] |
mp-1079395 | mp-1079395 | CeGe | # generated using pymatgen
data_CeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07125300
_cell_length_b 5.93355600
_cell_length_c 8.20691900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07125300
_cell_length_b 5.93355600
_cell_length_c 8.20691900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
1.0178132499999997,
2.253457764792,
5.593991921860999
],
[
1.01781325,
0.713320235208,
1.4905324218609999
],
[
3.0534397499999995,
3.6800982352080003,
2.612927078139
],
[
3.0534397499999995,
5.220235764792,
6.716386578139
],
[
1.0178132499999997,... | [
[
4.071253,
0,
2.4929234774845295e-16
],
[
-3.6332551814807867e-16,
5.933556,
3.6332551814807867e-16
],
[
0,
0,
8.206919
]
] | [
58,
58,
58,
58,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.705147 | 0 | 0 | 62 | 62 | [
"Ce",
"Ge"
] |
mp-1094638 | mp-1094638 | MgGa5 | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69645826
_cell_length_b 5.69645826
_cell_length_c 5.69645735
_cell_angle_alpha 53.92686301
_cell_angle_beta 53.92686301
_cell_angle_gamma 53.92686384
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16579576
_cell_length_b 5.16579576
_cell_length_c 14.55988889
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.155297539092863,
2.138197365162302,
5.190511894690745
],
[
0.5662340120703543,
1.4190831037056473,
0.777265605905397
],
[
1.0461262778960823,
0.7089107836301007,
3.640075509510938
],
[
2.6679874835285586,
2.8573116266189578,
2.342283219690745
],
[
... | [
[
4.604253751856688,
0,
2.3422832196907444
],
[
1.706341326329038,
4.276394730324605,
2.3422832196907444
],
[
0,
0,
5.69645735
]
] | [
12,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.029034 | 0 | 0.043475 | 155 | 155 | [
"Ga",
"Mg"
] |
mp-1079552 | mp-1079552 | TbGa2Ni | # generated using pymatgen
data_TbGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46715671
_cell_length_b 5.46715671
_cell_length_c 6.65119200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.95629796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09993200
_cell_length_b 10.13655600
_cell_length_c 6.65119200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.444200132468044e-16,
4.336449066777051,
4.988394
],
[
2.049966000389427,
0.7318289335841559,
1.6627980000000007
],
[
-5.582400526526207e-16,
1.4660298212724812,
3.695142878712
],
[
2.0499660003894276,
3.6022481790887255,
2.9560491212880016
],
[
... | [
[
4.099932000778855,
0,
1.1614162114062155e-15
],
[
-2.049966000389428,
5.068278000361207,
3.347667982669237e-16
],
[
0,
0,
6.651192
]
] | [
65,
65,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.645637 | 0 | 0 | 63 | 63 | [
"Ga",
"Ni",
"Tb"
] |
mp-20095 | mp-20095 | Eu(FeP)2 | # generated using pymatgen
data_Eu(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00602098
_cell_length_b 6.00602098
_cell_length_c 6.00602098
_cell_angle_alpha 143.05406436
_cell_angle_beta 143.05406436
_cell_angle_gamma 53.24417512
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80610200
_cell_length_b 3.80610200
_cell_length_c 10.73854400
_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
],
[
2.6067678871845383,
0.8968584469943229,
1.7970196625175343
],
[
0.6003317624241716,
2.69057534098297,
1.7970196620529058
],
[
2.07790551977868,
2.3243270507007914,
0.2139348918136253
],
[
1.1291941298300299,
1.2631067372765006,
... | [
[
3.6099859495647215,
0,
-1.2059908272501512
],
[
-0.4028862999560117,
3.5874337879772935,
-1.2059908281794087
],
[
0,
0,
6.00602098
]
] | [
63,
26,
26,
15,
15
] | [
1,
1,
1
] | -0.902922 | 0 | 0 | 139 | 139 | [
"Eu",
"Fe",
"P"
] |
mp-1184291 | mp-1184291 | Eu2ZnSn | # generated using pymatgen
data_Eu2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55200304
_cell_length_b 5.55200304
_cell_length_c 5.55200304
_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_Eu2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85171800
_cell_length_b 7.85171800
_cell_length_c 7.85171800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.808175674528431,
3.399893624595256,
8.32800456
],
[
1.6027252248428108,
1.1332978748650868,
2.7760015200000017
],
[
0,
0,
0
],
[
3.2054504496856207,
2.266595749730171,
5.552003040000001
]
] | [
[
4.808175674528431,
0,
2.7760015200000003
],
[
1.6027252248428103,
4.533191499460341,
2.7760015200000003
],
[
0,
0,
5.55200304
]
] | [
63,
63,
30,
50
] | [
1,
1,
1
] | -0.510232 | 0 | 0.006393 | 225 | 225 | [
"Eu",
"Sn",
"Zn"
] |
mp-414 | mp-414 | LuSe | # generated using pymatgen
data_LuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98593547
_cell_length_b 3.98593547
_cell_length_c 3.98593547
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63696400
_cell_length_b 5.63696400
_cell_length_c 5.63696400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
0,
0,
0
],
[
2.301280916576977,
1.627251341526774,
3.98593547
]
] | [
[
3.451921374865466,
0,
1.9929677350000004
],
[
1.1506404582884886,
3.254502683053548,
1.9929677350000001
],
[
0,
0,
3.9859354699999994
]
] | [
71,
34
] | [
1,
1,
1
] | -1.821117 | 0 | 0 | 225 | 225 | [
"Lu",
"Se"
] |
mp-556603 | mp-556603 | FeWClO4 | # generated using pymatgen
data_FeWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57693900
_cell_length_b 6.79975900
_cell_length_c 6.79975700
_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_FeWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79975800
_cell_length_b 6.79975800
_cell_length_c 5.57693900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.058795819298,
5.0998192499999995,
5.099817750000001
],
[
1.518310488872,
1.69993975,
1.699932450243
],
[
5.576922269183,
1.69993975,
5.099817750000001
],
[
5.576922269183,
5.0998192499999995,
1.6999392500000006
],
[
1.8160298004479998,
5.09... | [
[
5.576939,
0,
3.4148902476950207e-16
],
[
-4.1636515471617034e-16,
6.799759,
4.1636515471617034e-16
],
[
0,
0,
6.799757
]
] | [
26,
26,
74,
74,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.81784 | 1.2931 | 0.070542 | 129 | 129 | [
"Cl",
"Fe",
"O",
"W"
] |
mp-866027 | mp-866027 | YbRh2Pb | # generated using pymatgen
data_YbRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69503912
_cell_length_b 4.69503912
_cell_length_c 4.69503912
_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_YbRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63978800
_cell_length_b 6.63978800
_cell_length_c 6.63978800
_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
],
[
4.066023149681735,
2.875112541601439,
7.042558679999999
],
[
1.355341049893912,
0.95837084720048,
2.34751956
],
[
2.7106820997878236,
1.9167416944009592,
4.695039119999998
]
] | [
[
4.066023149681736,
0,
2.3475195599999994
],
[
1.3553410498939116,
3.8334833888019184,
2.34751956
],
[
0,
0,
4.695039119999999
]
] | [
70,
45,
45,
82
] | [
1,
1,
1
] | -0.51367 | 0 | 0 | 225 | 225 | [
"Pb",
"Rh",
"Yb"
] |
mp-985278 | mp-985278 | AcF3 | # generated using pymatgen
data_AcF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46169961
_cell_length_b 4.46169961
_cell_length_c 4.46169961
_cell_angle_alpha 126.63973896
_cell_angle_beta 126.63973896
_cell_angle_gamma 78.83920433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00668800
_cell_length_b 4.00668800
_cell_length_c 6.89347200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | [
[
0,
0,
0
],
[
2.45905311588333,
0.8660151148641791,
0.4318101872540656
],
[
0.21699030532540328,
2.5980453445925376,
0.43181018704713153
],
[
1.3380217106043666,
1.7320302297283585,
-1.7990396178494015
]
] | [
[
3.5800845211622936,
0,
-1.799039617642468
],
[
-0.9040410999535599,
3.464060459456717,
-1.7990396180563355
],
[
0,
0,
4.461699610000001
]
] | [
89,
9,
9,
9
] | [
1,
1,
1
] | -4.415404 | 6.2076 | 0 | 139 | 139 | [
"Ac",
"F"
] |
mp-22894 | mp-22894 | AgI | # generated using pymatgen
data_AgI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71058451
_cell_length_b 4.71058451
_cell_length_c 7.61374500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_AgI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71058451
_cell_length_b 4.71058451
_cell_length_c 7.61374500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | [
[
2.355291999746346,
1.3598286665680759,
7.612077589845001
],
[
-6.924307053473279e-16,
2.719657333136152,
3.8052050898450007
],
[
2.355291999746346,
1.3598286665680759,
4.722950684655001
],
[
-6.924307053473279e-16,
2.719657333136152,
0.9160781846550011
... | [
[
4.710583999492693,
0,
1.334399843988202e-15
],
[
-2.3552919997463473,
4.079485999704228,
2.8844011211423024e-16
],
[
0,
0,
7.613745
]
] | [
47,
47,
53,
53
] | [
1,
1,
1
] | -0.469389 | 1.3955 | 0.001125 | 186 | 186 | [
"Ag",
"I"
] |
mvc-13900 | mvc-13900 | YCuO3 | # generated using pymatgen
data_YCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26202800
_cell_length_b 5.66639000
_cell_length_c 7.49422900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26202800
_cell_length_b 5.66639000
_cell_length_c 7.49422900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.7380436495200002,
2.4049122446299998,
1.8735572500000002
],
[
0.10702964951999998,
0.42828275537,
5.62067175
],
[
5.15499835048,
5.23810724463,
1.8735572500000006
],
[
2.5239843504799997,
3.2614777553699996,
5.6206717500000005
],
[
2.631014,
... | [
[
5.262028,
0,
3.2220628736118744e-16
],
[
-3.469663188110285e-16,
5.66639,
3.469663188110285e-16
],
[
0,
0,
7.494229
]
] | [
39,
39,
39,
39,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.416606 | 0 | 0.023367 | 62 | 62 | [
"Y",
"Cu",
"O"
] |
mp-8789 | mp-8789 | Ca4As2O | # generated using pymatgen
data_Ca4As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39459935
_cell_length_b 8.39459935
_cell_length_c 8.39459935
_cell_angle_alpha 148.43415407
_cell_angle_beta 148.43415407
_cell_angle_gamma 45.24487369
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca4As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56655200
_cell_length_b 4.56655200
_cell_length_c 15.49743200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.715864151879465,
2.9422411973647105,
1.2139911666092638
],
[
1.3274535471246396,
1.4381015748652854,
4.6964637591737795
],
[
4.2188532986430625,
2.1901713861149976,
6.53149103185281
],
[
2.1971944491410103,
4.289958598182478e-17,
-0.621036106038712
]... | [
[
4.3943888982820205,
0,
-1.2420722120774241
],
[
-0.3510711992779162,
4.380342772229995,
-1.2420722121395318
],
[
0,
0,
8.39459935
]
] | [
20,
20,
20,
20,
33,
33,
8
] | [
1,
1,
1
] | -1.81275 | 1.2356 | 0 | 139 | 139 | [
"Ca",
"As",
"O"
] |
mp-1112903 | mp-1112903 | Cs2GaHgI6 | # generated using pymatgen
data_Cs2GaHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47326480
_cell_length_b 8.47326480
_cell_length_c 8.47326480
_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_Cs2GaHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98300600
_cell_length_b 11.98300600
_cell_length_c 11.98300600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4460208565974915,
1.729597934623815,
4.236632400000003
],
[
7.338062569792472,
5.188793803871438,
12.7098972
],
[
0,
0,
0
],
[
4.892041713194983,
3.4591958692476257,
8.473264800000003
],
[
3.6281876286327712,
5.246555456496137,
6.284205... | [
[
7.338062569792472,
0,
4.2366323999999995
],
[
2.44602085659749,
6.918391738495251,
4.2366324
],
[
0,
0,
8.4732648
]
] | [
55,
55,
31,
80,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.054083 | 0.3067 | 0.050085 | 225 | 225 | [
"Cs",
"Ga",
"Hg",
"I"
] |
mp-1079695 | mp-1079695 | V3GeN | # generated using pymatgen
data_V3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30173432
_cell_length_b 5.30173432
_cell_length_c 7.73047400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.58876504
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04801400
_cell_length_b 10.15594200
_cell_length_c 7.73047400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.034285189205911e-16,
0.40261200860946383,
5.7978555
],
[
1.5240069997838774,
4.675358990172983,
1.9326185000000011
],
[
6.52543357364824e-17,
3.802648738380233,
4.215473855044001
],
[
1.524006999783878,
1.275322260402214,
3.515000144956001
],
[
... | [
[
3.0480139995677558,
0,
8.634320937563357e-16
],
[
-1.5240069997838783,
5.0779709987824475,
3.2463759824588344e-16
],
[
0,
0,
7.730474
]
] | [
23,
23,
23,
23,
23,
23,
32,
32,
7,
7
] | [
1,
1,
1
] | -0.792847 | 0 | 0 | 63 | 63 | [
"Ge",
"N",
"V"
] |
mp-31088 | mp-31088 | Dy2Pd2Pb | # generated using pymatgen
data_Dy2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96612300
_cell_length_b 7.96612300
_cell_length_c 3.59085200
_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_Dy2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96612300
_cell_length_b 7.96612300
_cell_length_c 3.59085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7954259999999995,
5.343762935753,
1.360701435753
],
[
1.7954259999999997,
1.3607014357529996,
2.6223600642469997
],
[
1.7954259999999993,
6.605421564246998,
5.343762935753
],
[
1.7954259999999997,
2.6223600642469993,
6.605421564246999
],
[
-1.8... | [
[
3.590852,
0,
2.1987627040059357e-16
],
[
-4.877843516782055e-16,
7.966123,
4.877843516782055e-16
],
[
0,
0,
7.966123
]
] | [
66,
66,
66,
66,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | -0.842314 | 0 | 0 | 127 | 127 | [
"Dy",
"Pb",
"Pd"
] |
mp-1077762 | mp-1077762 | NdSiPt | # generated using pymatgen
data_NdSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83807203
_cell_length_b 7.83807203
_cell_length_c 7.83807203
_cell_angle_alpha 148.75266794
_cell_angle_beta 148.75266794
_cell_angle_gamma 44.77549391
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22186200
_cell_length_b 4.22186200
_cell_length_c 14.49459400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9664474110805976,
1.0096090963160924,
2.7696305974300746
],
[
3.744438549540499,
4.049672459454529,
5.5516447357675665
],
[
0.47384142695415926,
2.711120400411224,
1.694406894268404
],
[
1.5698010938086182,
1.6977659460317442,
5.613442909156275
],
... | [
[
4.065870139023278,
0,
-1.137021876998894
],
[
-0.3179685283945576,
4.053417817517917,
-1.1370218765503772
],
[
0,
0,
7.83807203
]
] | [
60,
60,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.103736 | 0 | 0 | 109 | 109 | [
"Nd",
"Pt",
"Si"
] |
mp-18966 | mp-18966 | FeAgO2 | # generated using pymatgen
data_FeAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08263700
_cell_length_b 3.08263729
_cell_length_c 12.59072500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000761
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08263715
_cell_length_b 3.08263715
_cell_length_c 12.59072500
_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,
6.2953625
],
[
0,
0,
0
],
[
-1.9333335617923857e-7,
1.7797614537187592,
3.1476812500000007
],
[
1.5413182985429859,
0.8898807268593794,
9.443043750000001
],
[
1.5413182985429859,
0.8898807268593794,
7.326316244450001
],
[
-1... | [
[
3.0826367904193273,
0,
8.732399321720711e-16
],
[
-1.5413186852096967,
2.6696421805781383,
1.8875709450653858e-16
],
[
0,
0,
12.590725
]
] | [
26,
26,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.215748 | 1.1887 | 0.00596 | 194 | 194 | [
"Fe",
"Ag",
"O"
] |
mp-1102086 | mp-1102086 | TiNiAs | # generated using pymatgen
data_TiNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75051600
_cell_length_b 6.25430200
_cell_length_c 7.13502900
_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_TiNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75051600
_cell_length_b 6.25430200
_cell_length_c 7.13502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.812887,
2.962525262756,
1.2778836939000005
],
[
2.8128869999999995,
6.089676262756,
2.289630806100001
],
[
0.9376289999999998,
3.2917767372439997,
5.8571453061000005
],
[
0.937629,
0.164625737244,
4.8453981939
],
[
2.812887,
2.2119902598500... | [
[
3.750516,
0,
2.2965287072754676e-16
],
[
-3.8296554626004447e-16,
6.254302,
3.8296554626004447e-16
],
[
0,
0,
7.135029
]
] | [
22,
22,
22,
22,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.773505 | 0 | 0 | 62 | 62 | [
"As",
"Ni",
"Ti"
] |
mp-1095440 | mp-1095440 | CdS2 | # generated using pymatgen
data_CdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40794900
_cell_length_b 6.40794900
_cell_length_c 6.40794900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40794900
_cell_length_b 6.40794900
_cell_length_c 6.40794900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
3.2039745,
3.2039745,
3.9237371159747417e-16
],
[
3.2039745,
0,
3.2039745
],
[
-1.9618685579873709e-16,
3.2039745,
3.2039745
],
[
0,
0,
0
],
[
0.6034621891259997,
5.804486810874001,
2.6005123108740005
],
[
5.804486810874001,
2... | [
[
6.407949,
0,
3.9237371159747417e-16
],
[
-3.9237371159747417e-16,
6.407949,
3.9237371159747417e-16
],
[
0,
0,
6.407949
]
] | [
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.659416 | 1.5364 | 0 | 205 | 205 | [
"Cd",
"S"
] |
mp-22623 | mp-22623 | Ce3(CuGe)4 | # generated using pymatgen
data_Ce3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12160271
_cell_length_b 8.12160271
_cell_length_c 8.12160271
_cell_angle_alpha 148.87628465
_cell_angle_beta 131.53328978
_cell_angle_gamma 58.72754270
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35770400
_cell_length_b 6.66708800
_cell_length_c 14.15634401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.3810451342543103,
3.0158195307870654,
-1.3682663396972816
],
[
0.4537954774819135,
0.7966347606964641,
1.6295000811037033
],
[
2.9820708228445136,
5.235004300877666,
2.5864913297335694
],
[
1.2883632882081866,
0.8805167651257761,
4.626286921568439
]... | [
[
4.197956568835047,
0,
-1.1690786197681642
],
[
-0.7620902685086206,
6.031639061574131,
-2.7365326793945632
],
[
0,
0,
8.12160271
]
] | [
58,
58,
58,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.551061 | 0 | 0 | 71 | 71 | [
"Ce",
"Cu",
"Ge"
] |
mp-1209969 | mp-1209969 | NaHo(Pd3O4)2 | # generated using pymatgen
data_NaHo(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82806400
_cell_length_b 5.82806400
_cell_length_c 5.82806400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaHo(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82806400
_cell_length_b 5.82806400
_cell_length_c 5.82806400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.914032,
2.914032,
2.9140320000000006
],
[
0,
0,
0
],
[
1.461322939296,
0,
2.914032
],
[
4.366741060704,
0,
2.9140320000000006
],
[
2.914032,
1.461322939296,
2.679132210771204e-16
],
[
2.9140319999999997,
4.366741060704,
... | [
[
5.828064,
0,
3.56865996141296e-16
],
[
-3.56865996141296e-16,
5.828064,
3.56865996141296e-16
],
[
0,
0,
5.828064
]
] | [
11,
67,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.446177 | 0.0618 | 0 | 200 | 200 | [
"Ho",
"Na",
"O",
"Pd"
] |
mp-1105527 | mp-1105527 | ZnCu2GeS4 | # generated using pymatgen
data_ZnCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20884300
_cell_length_b 6.53823900
_cell_length_c 7.46987100
_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_ZnCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20884300
_cell_length_b 6.53823900
_cell_length_c 7.46987100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.199970563353,
1.001017467378,
3.7349355000000006
],
[
3.0955490633529994,
5.5372215326220005,
5.286047439067086e-16
],
[
3.1495349532379997,
2.141456343192,
5.5850283300540005
],
[
3.1495349532379997,
2.141456343192,
1.8848426699460004
],
[
0.0... | [
[
6.208843,
0,
3.8018198531792247e-16
],
[
-4.0035167317051957e-16,
6.538239,
4.0035167317051957e-16
],
[
0,
0,
7.469871
]
] | [
30,
30,
29,
29,
29,
29,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.696198 | 0.4999 | 0.002865 | 31 | 31 | [
"Cu",
"Ge",
"S",
"Zn"
] |
mp-1221228 | mp-1221228 | Na3TbTi2Nb2O12 | # generated using pymatgen
data_Na3TbTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44402300
_cell_length_b 5.59471136
_cell_length_c 7.78116526
_cell_angle_alpha 89.86383129
_cell_angle_beta 89.93146152
_cell_angle_gamma 89.26657664
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na3TbTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44402300
_cell_length_b 5.59471136
_cell_length_c 7.78116526
_cell_angle_alpha 89.86383129
_cell_angle_beta 89.93146152
_cell_angle_gamma 89.26657664
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.712993070275261,
2.9570243831239695,
5.834687277926219
],
[
0.023198171590251452,
0.10898693307406422,
5.833505688454517
],
[
2.7969905670019397,
2.599004377843507,
1.955825096759412
],
[
5.463940721373862,
5.231680470612217,
1.9656447808051543
],
... | [
[
5.444019104945161,
0,
0.006512259291852929
],
[
0.07159814572149074,
5.594237402426046,
0.013296335577120368
],
[
0,
0,
7.78116526
]
] | [
11,
11,
11,
65,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.136336 | 0 | 0.012083 | 1 | 1 | [
"Na",
"Nb",
"O",
"Tb",
"Ti"
] |
mp-1110633 | mp-1110633 | KRb2ScI6 | # generated using pymatgen
data_KRb2ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84095467
_cell_length_b 8.84095467
_cell_length_c 8.84095467
_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_KRb2ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50299800
_cell_length_b 12.50299800
_cell_length_c 12.50299800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.10432755861778,
3.609304630096005,
8.840954669999999
],
[
2.552163779308889,
1.804652315048002,
4.420477334999999
],
[
7.65649133792667,
5.413956945144009,
13.261432005
],
[
0,
0,
0
],
[
3.732473170980989,
5.549399710692993,
6.464833170... | [
[
7.656491337926671,
0,
4.420477335
],
[
2.5521637793088883,
7.218609260192014,
4.420477334999999
],
[
0,
0,
8.84095467
]
] | [
19,
37,
37,
21,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.588606 | 2.3072 | 0.015196 | 225 | 225 | [
"I",
"K",
"Rb",
"Sc"
] |
mp-569071 | mp-569071 | La5Al3Ni2 | # generated using pymatgen
data_La5Al3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91957003
_cell_length_b 7.91957003
_cell_length_c 10.47881800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.43227200
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La5Al3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88967000
_cell_length_b 14.26221600
_cell_length_c 10.47881800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.095717182898964e-16,
1.7850732163901104,
10.478818
],
[
1.6661288959014315,
4.02903323248102,
7.859113500000001
],
[
3.444834999589447,
5.346034782068316,
5.239409000000002
],
[
3.444834999589447,
5.346034782068316,
10.478818000000002
],
[
1.7... | [
[
6.889669999178897,
0,
1.9516846686153185e-15
],
[
-3.444834999589451,
7.131107998458426,
4.849338043931404e-16
],
[
0,
0,
10.478818
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.3997 | 0 | 0 | 63 | 63 | [
"Al",
"La",
"Ni"
] |
mp-1206773 | mp-1206773 | TmRu3C | # generated using pymatgen
data_TmRu3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14253900
_cell_length_b 4.14253900
_cell_length_c 4.14253900
_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_TmRu3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14253900
_cell_length_b 4.14253900
_cell_length_c 4.14253900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0712695,
2.0712695,
2.0712695000000005
],
[
2.0712695,
0,
1.2682867816732695e-16
],
[
-1.2682867816732695e-16,
2.0712695,
1.2682867816732695e-16
],
[
0,
0,
2.0712695
],
[
0,
0,
0
]
] | [
[
4.142539,
0,
2.536573563346539e-16
],
[
-2.536573563346539e-16,
4.142539,
2.536573563346539e-16
],
[
0,
0,
4.142539
]
] | [
69,
44,
44,
44,
6
] | [
1,
1,
1
] | -0.261493 | 0 | 0 | 221 | 221 | [
"C",
"Ru",
"Tm"
] |
mp-865877 | mp-865877 | Ti2RePt | # generated using pymatgen
data_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43566245
_cell_length_b 4.43566245
_cell_length_c 4.43566245
_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_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27297399
_cell_length_b 6.27297399
_cell_length_c 6.27297399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.841396364312722,
2.7162774184308742,
6.653493675
],
[
1.2804654547709085,
0.9054258061436243,
2.2178312250000003
],
[
0,
0,
0
],
[
2.5609309095418156,
1.8108516122872491,
4.43566245
]
] | [
[
3.841396364312722,
0,
2.2178312250000003
],
[
1.280465454770906,
3.621703224574499,
2.2178312250000007
],
[
0,
0,
4.435662449999999
]
] | [
22,
22,
75,
78
] | [
1,
1,
1
] | -0.663447 | 0 | 0.069125 | 225 | 225 | [
"Ti",
"Re",
"Pt"
] |
mp-1103256 | mp-1103256 | FeSbSe | # generated using pymatgen
data_FeSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13132800
_cell_length_b 6.25417541
_cell_length_c 6.26121225
_cell_angle_alpha 113.71511482
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25417541
_cell_length_b 6.13132800
_cell_length_c 6.26121225
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.71511482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.117725106048,
4.056317430470202,
-0.5198089852149582
],
[
0.0520611060479999,
1.669733682775904,
1.1350525702335519
],
[
3.0136028939519997,
1.669733682775904,
4.265658695233552
],
[
6.079266893952,
4.056317430470202,
2.610797139785042
],
[
0.8... | [
[
6.131328,
0,
3.7543556048612715e-16
],
[
-3.5061950837954905e-16,
5.726051113246105,
-2.5153625399814064
],
[
0,
0,
6.26121225
]
] | [
26,
26,
26,
26,
51,
51,
51,
51,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.49324 | 0.625 | 0 | 14 | 14 | [
"Fe",
"Sb",
"Se"
] |
mp-1206415 | mp-1206415 | MgNi3B | # generated using pymatgen
data_MgNi3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86238800
_cell_length_b 3.86238800
_cell_length_c 3.86238800
_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_MgNi3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86238800
_cell_length_b 3.86238800
_cell_length_c 3.86238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9311939999999999,
1.931194,
1.9311940000000003
],
[
1.931194,
0,
1.1825152753162868e-16
],
[
-1.1825152753162868e-16,
1.931194,
1.1825152753162868e-16
],
[
0,
0,
1.931194
],
[
0,
0,
0
]
] | [
[
3.862388,
0,
2.3650305506325737e-16
],
[
-2.3650305506325737e-16,
3.862388,
2.3650305506325737e-16
],
[
0,
0,
3.862388
]
] | [
12,
28,
28,
28,
5
] | [
1,
1,
1
] | -0.271809 | 0 | 0.043299 | 221 | 221 | [
"B",
"Mg",
"Ni"
] |
mp-1112544 | mp-1112544 | Cs2TlAsI6 | # generated using pymatgen
data_Cs2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78079261
_cell_length_b 8.78079261
_cell_length_c 8.78079261
_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_Cs2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.41791600
_cell_length_b 12.41791600
_cell_length_c 12.41791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5347964885408882,
1.7923717859751096,
4.390396304999999
],
[
7.604389465622665,
5.377115357925332,
13.171188915
],
[
5.069592977081778,
3.58474357195022,
8.780792609999999
],
[
0,
0,
0
],
[
3.7146023053533144,
5.500989756797644,
6.43387... | [
[
7.604389465622665,
0,
4.390396305000001
],
[
2.5347964885408882,
7.169487143900442,
4.390396305
],
[
0,
0,
8.780792609999999
]
] | [
55,
55,
81,
33,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.063614 | 0.9993 | 0 | 225 | 225 | [
"As",
"Cs",
"I",
"Tl"
] |
mp-1225704 | mp-1225704 | CuRh | # generated using pymatgen
data_CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54223387
_cell_length_b 4.54223387
_cell_length_c 4.54223373
_cell_angle_alpha 34.49038715
_cell_angle_beta 34.49038715
_cell_angle_gamma 34.49037975
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.69319426
_cell_length_b 2.69319426
_cell_length_c 12.80340211
_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
],
[
1.8671301327772736,
1.1473058192028651,
3.069545115239946
]
] | [
[
2.572121509473017,
0,
0.7984282502399447
],
[
1.1621387560815297,
2.29461163840573,
0.7984282502399447
],
[
0,
0,
4.54223373
]
] | [
29,
45
] | [
1,
1,
1
] | 0.073316 | 0 | 0.073316 | 166 | 166 | [
"Cu",
"Rh"
] |
mp-10811 | mp-10811 | NaSr4(BN2)3 | # generated using pymatgen
data_NaSr4(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57442319
_cell_length_b 6.57442319
_cell_length_c 6.57442319
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NaSr4(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59149000
_cell_length_b 7.59149000
_cell_length_c 7.59149000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.0992128139605617,
5.367994056058204,
-1.0957371988191493
],
[
1.5496064069802808,
2.683997028029102,
1.0957371980904256
],
[
3.099212813960562,
1.61070940902717e-16,
-1.0957371988191489
],
[
-1.549606406980281,
2.68399702802910... | [
[
6.198425627921124,
0,
-2.1914743976382987
],
[
-3.0992128139605626,
5.367994056058204,
-2.191474396180851
],
[
0,
0,
6.574423190000001
]
] | [
11,
38,
38,
38,
38,
5,
5,
5,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.221577 | 2.4848 | 0 | 229 | 229 | [
"B",
"N",
"Na",
"Sr"
] |
mp-996971 | mp-996971 | CuPdO2 | # generated using pymatgen
data_CuPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97103400
_cell_length_b 3.07209200
_cell_length_c 5.31424900
_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_CuPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97103400
_cell_length_b 3.07209200
_cell_length_c 5.31424900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.485517,
1.536046,
2.6571245
],
[
0,
0,
0
],
[
-9.405569086215477e-17,
1.536046,
3.933644309543
],
[
-9.405569086215477e-17,
1.536046,
1.3806046904570002
]
] | [
[
2.971034,
0,
1.8192336391289787e-16
],
[
-1.8811138172430953e-16,
3.072092,
1.8811138172430953e-16
],
[
0,
0,
5.314249
]
] | [
29,
46,
8,
8
] | [
1,
1,
1
] | -0.86584 | 0 | 0.018344 | 47 | 47 | [
"Cu",
"Pd",
"O"
] |
mp-11 | mp-11 | As | # generated using pymatgen
data_As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17230909
_cell_length_b 4.17230909
_cell_length_c 4.17230859
_cell_angle_alpha 54.60974361
_cell_angle_beta 54.60974361
_cell_angle_gamma 54.60974519
_symmetry_Int_Tables_number 1
_chemical_formula_structural As
_... | # generated using pymatgen
data_As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82788584
_cell_length_b 3.82788584
_cell_length_c 10.61674748
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As... | [
[
1.0567682734634245,
0.7193253704569552,
2.125284715985718
],
[
3.592045176578035,
2.4450480698780575,
5.558917645007235
]
] | [
[
3.4013760826326536,
0,
1.7559468854964766
],
[
1.2474373674088057,
3.1643734403350128,
1.7559468854964766
],
[
0,
0,
4.17230859
]
] | [
33,
33
] | [
1,
1,
1
] | 0 | 0 | 0 | 166 | 166 | [
"As"
] |
mp-1207004 | mp-1207004 | HfPd2 | # generated using pymatgen
data_HfPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99378637
_cell_length_b 4.99378637
_cell_length_c 4.99378637
_cell_angle_alpha 139.80124860
_cell_angle_beta 139.80124860
_cell_angle_gamma 58.15519886
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43222400
_cell_length_b 3.43222400
_cell_length_c 8.72876200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
0.94517600283746,
1.0814837292048205,
2.582902022173855
],
[
1.8464041591842129,
2.112681711870788,
0.051920484797548884
]
] | [
[
3.2231946820338155,
0,
-1.179481931632143
],
[
-0.43161452001214246,
3.194165441075609,
-1.179481931396453
],
[
0,
0,
4.99378637
]
] | [
72,
46,
46
] | [
1,
1,
1
] | -0.81697 | 0 | 0.001332 | 139 | 139 | [
"Hf",
"Pd"
] |
mp-568293 | mp-568293 | Ca3N2 | # generated using pymatgen
data_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21358100
_cell_length_b 6.36201400
_cell_length_c 8.97381300
_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_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21358100
_cell_length_b 6.36201400
_cell_length_c 8.97381300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.7671388207749996,
0.6686858434840001,
7.601842625682
],
[
5.934081699458,
4.7715105,
6.555284610021557e-16
],
[
2.8272911994579992,
4.7715105,
4.486906500000001
],
[
0.6603483207749999,
0.6686858434840001,
5.858876874318
],
[
5.553232679224999,... | [
[
6.213581,
0,
3.804721041446405e-16
],
[
-3.895610040615325e-16,
6.362014,
3.895610040615325e-16
],
[
0,
0,
8.973813
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.901124 | 1.3103 | 0.03227 | 60 | 60 | [
"Ca",
"N"
] |
mp-867879 | mp-867879 | SmHg3 | # generated using pymatgen
data_SmHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77280149
_cell_length_b 6.77280149
_cell_length_c 5.04834900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999504
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77280149
_cell_length_b 6.77280149
_cell_length_c 5.04834900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2620872500000015,
3.9102789588560904,
-3.385063140676733e-7
],
[
3.786261750000001,
1.955139479428045,
3.386400575746843
],
[
3.7862617500000018,
4.900035082945388,
-1.7143150053329221
],
[
3.786261750000001,
1.9307608452590574,
-0.00000355354348382403... | [
[
5.048349,
0,
3.091222221914371e-16
],
[
2.2456157438923635e-15,
5.865418438284136,
-3.386401252759471
],
[
0,
0,
6.77280149
]
] | [
62,
62,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.384297 | 0 | 0 | 194 | 194 | [
"Sm",
"Hg"
] |
mp-1113282 | mp-1113282 | Cs2TlHgI6 | # generated using pymatgen
data_Cs2TlHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74123282
_cell_length_b 8.74123282
_cell_length_c 8.74123282
_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_Cs2TlHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.36197001
_cell_length_b 12.36197001
_cell_length_c 12.36197001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.523376560838095,
1.7842966776558042,
4.370616409999999
],
[
7.5701296825142865,
5.352890032967418,
13.11184923
],
[
0,
0,
0
],
[
5.046753121676192,
3.5685933553116116,
8.74123282
],
[
3.809264022475581,
5.318667222689978,
6.597838826371... | [
[
7.570129682514287,
0,
4.370616410000001
],
[
2.5233765608380954,
7.137186710623223,
4.37061641
],
[
0,
0,
8.74123282
]
] | [
55,
55,
81,
80,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.04382 | 0.86 | 0.061669 | 225 | 225 | [
"Cs",
"Hg",
"I",
"Tl"
] |
mp-1305077 | mp-1305077 | Na2CoO3 | # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09415051
_cell_length_b 6.36036250
_cell_length_c 5.11079190
_cell_angle_alpha 89.51843133
_cell_angle_beta 88.99334163
_cell_angle_gamma 61.37183207
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09415051
_cell_length_b 11.16558501
_cell_length_c 5.11079190
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.00665837
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7260454238920646,
4.463351435820212,
6.794485178406967
],
[
0.10806727556994492,
2.6071797531433005,
5.655909554621311
],
[
2.699777273343301,
2.760622551516766,
3.5542997765255593
],
[
0.08046142792820166,
0.8174256057656919,
2.5751560651658694
],
... | [
[
5.1106113793742995,
0,
0.04295548993459446
],
[
0.08252766912661835,
5.348488911201717,
2.9198503367662623
],
[
0,
0,
6.360362499999999
]
] | [
11,
11,
11,
11,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.455026 | 0.3881 | 0.07027 | 8 | 8 | [
"Co",
"Na",
"O"
] |
mp-780295 | mp-780295 | Li2VO2F | # generated using pymatgen
data_Li2VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94359573
_cell_length_b 5.93166688
_cell_length_c 6.70037085
_cell_angle_alpha 77.16960915
_cell_angle_beta 77.31128874
_cell_angle_gamma 90.00013055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.07346665
_cell_length_b 2.94359573
_cell_length_c 5.93166688
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.15730388
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8156080362443707,
1.9253178291948567,
1.3633200909207526
],
[
1.6675764732382823,
4.813535237715791,
0.7052208762270804
],
[
2.724761625247734,
2.8242217691963267,
5.3998139029968915
],
[
0.9067129364126193,
1.0264504702321415,
4.027362025732171
],
... | [
[
2.8717002426130147,
0,
-0.6466015297310882
],
[
-0.2965763764929183,
5.77595348758457,
-1.317222736462934
],
[
0,
0,
6.700386068687365
]
] | [
3,
3,
3,
3,
23,
23,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.667795 | 1.5211 | 0.050041 | 12 | 12 | [
"F",
"Li",
"O",
"V"
] |
mp-1184631 | mp-1184631 | Ho2AgRu | # generated using pymatgen
data_Ho2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94348250
_cell_length_b 4.94348250
_cell_length_c 4.94348250
_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_Ho2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99114000
_cell_length_b 6.99114000
_cell_length_c 6.99114000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.281181428163805,
3.027252419344536,
7.41522375
],
[
1.4270604760546024,
1.0090841397815133,
2.4717412500000013
],
[
2.854120952109203,
2.018168279563025,
4.9434825
],
[
0,
0,
0
]
] | [
[
4.281181428163806,
0,
2.4717412500000004
],
[
1.4270604760546008,
4.036336559126046,
2.47174125
],
[
0,
0,
4.943482499999999
]
] | [
67,
67,
47,
44
] | [
1,
1,
1
] | -0.378377 | 0 | 0 | 225 | 225 | [
"Ag",
"Ho",
"Ru"
] |
mp-979433 | mp-979433 | YLuCu2 | # generated using pymatgen
data_YLuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85474484
_cell_length_b 4.85474484
_cell_length_c 4.85474484
_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_YLuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86564599
_cell_length_b 6.86564599
_cell_length_c 6.86564599
_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
],
[
2.8028882402209465,
1.9819412815682598,
4.854744839999999
],
[
4.20433236033142,
2.9729119223523903,
7.282117259999999
],
[
1.401444120110473,
0.9909706407841292,
2.4273724199999993
]
] | [
[
4.204332360331421,
0,
2.4273724199999998
],
[
1.4014441201104724,
3.9638825631365204,
2.4273724199999993
],
[
0,
0,
4.8547448399999995
]
] | [
39,
71,
29,
29
] | [
1,
1,
1
] | -0.268669 | 0 | 0 | 225 | 225 | [
"Cu",
"Lu",
"Y"
] |
mp-1184434 | mp-1184434 | EuSnRh2 | # generated using pymatgen
data_EuSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73796616
_cell_length_b 4.73796616
_cell_length_c 4.73796616
_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_EuSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70049600
_cell_length_b 6.70049600
_cell_length_c 6.70049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.735466037887338,
1.9342665850956324,
4.737966159999999
],
[
0,
0,
0
],
[
4.103199056831007,
2.9013998776434495,
7.106949239999999
],
[
1.3677330189436685,
0.9671332925478162,
2.3689830799999996
]
] | [
[
4.103199056831007,
0,
2.3689830799999996
],
[
1.3677330189436676,
3.8685331701912666,
2.36898308
],
[
0,
0,
4.737966159999999
]
] | [
63,
50,
45,
45
] | [
1,
1,
1
] | -0.47285 | 0 | 0.016144 | 225 | 225 | [
"Eu",
"Rh",
"Sn"
] |
mp-1215322 | mp-1215322 | ZrCoRe | # generated using pymatgen
data_ZrCoRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10733678
_cell_length_b 5.12244342
_cell_length_c 8.39863900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.09546617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCoRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12244342
_cell_length_b 8.83764469
_cell_length_c 8.39863900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.012727869680239085,
2.967738759374076,
4.800468883703
],
[
2.5430559571439715,
1.4862115487890242,
3.7170696486200003
],
[
2.5430559571439715,
1.4862115487890242,
0.48224985138000104
],
[
-0.012727869680239085,
2.967738759374076,
7.797489616297
],
... | [
[
5.107524461141967,
0,
1.4468439252644176e-15
],
[
-2.5386338050552317,
4.4317296158691315,
3.127341819897275e-16
],
[
0,
0,
8.398639
]
] | [
40,
40,
40,
40,
27,
27,
27,
27,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.306293 | 0 | 0.028989 | 38 | 38 | [
"Co",
"Re",
"Zr"
] |
mp-22002 | mp-22002 | Sm3Co6Sn5 | # generated using pymatgen
data_Sm3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22097995
_cell_length_b 8.22097995
_cell_length_c 8.22097995
_cell_angle_alpha 149.43111285
_cell_angle_beta 106.93015943
_cell_angle_gamma 81.24416021
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33428400
_cell_length_b 9.78810600
_cell_length_c 12.47978400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4123889319226834,
5.262041866284092,
7.614334940986909
],
[
3.3609689917626304,
2.439750764063675,
4.143207669124934
],
[
0,
0,
0
],
[
0.712842527492499,
1.292861419893328,
5.612492333357709
],
[
5.060515396192815,
6.408931210454439,
6.... | [
[
4.180976156845394,
0,
1.1425655996286899
],
[
1.5923817668399196,
7.701792630347767,
2.393997060578526
],
[
0,
0,
8.220979949904628
]
] | [
62,
62,
62,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.339366 | 0 | 0.028086 | 71 | 71 | [
"Co",
"Sm",
"Sn"
] |
mp-1188765 | mp-1188765 | BaErMn2O5 | # generated using pymatgen
data_BaErMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60965800
_cell_length_b 5.60965800
_cell_length_c 7.81885600
_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_BaErMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60965800
_cell_length_b 5.60965800
_cell_length_c 7.81885600
_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
],
[
2.804829,
2.804829,
3.4349248570056714e-16
],
[
0,
0,
3.909428
],
[
2.804829,
2.804829,
3.9094280000000006
],
[
-1.7174624285028357e-16,
2.804829,
2.0223236478320006
],
[
2.804829,
0,
5.796532352168001
],
... | [
[
5.609658,
0,
3.4349248570056714e-16
],
[
-3.4349248570056714e-16,
5.609658,
3.4349248570056714e-16
],
[
0,
0,
7.818856
]
] | [
56,
56,
68,
68,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.797655 | 0.1004 | 0.008987 | 129 | 129 | [
"Ba",
"Er",
"Mn",
"O"
] |
mp-1103664 | mp-1103664 | BaScCuS3 | # generated using pymatgen
data_BaScCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03194976
_cell_length_b 7.03194976
_cell_length_c 9.81874900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.70659641
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaScCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91113800
_cell_length_b 13.50911800
_cell_length_c 9.81874900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9555690003989101,
3.3268634726216013,
7.364061750000001
],
[
1.776698890207703e-15,
3.427695529403837,
2.4546872500000005
],
[
0,
0,
4.9093745
],
[
0,
0,
0
],
[
3.097348777799675e-15,
6.313026989181039,
7.364061750000001
],
[
1.... | [
[
3.911138000797818,
0,
1.1079352238794597e-15
],
[
-1.955569000398906,
6.754559002025438,
4.3058273826744993e-16
],
[
0,
0,
9.818749
]
] | [
56,
56,
21,
21,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.872586 | 0.86 | 0 | 63 | 63 | [
"Ba",
"Cu",
"S",
"Sc"
] |
mp-1027683 | mp-1027683 | TeMoSe | # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44056552
_cell_length_b 3.44056552
_cell_length_c 39.07257000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999068
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44056552
_cell_length_b 3.44056552
_cell_length_c 39.07257000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.720283002339238,
0.99320566793006,
11.5252359729
],
[
6.868370315205606e-16,
1.98641133586012,
22.577459413379998
],
[
6.868370315205606e-16,
1.98641133586012,
18.86720631132
],
[
1.720283002339238,
0.99320566793006,
15.235840728089999
],
[
1.7... | [
[
3.4405660046784763,
0,
9.746330264715603e-16
],
[
-1.7202830023392373,
2.97961700379018,
2.1067387756623744e-16
],
[
0,
0,
39.07257
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.743327 | 0.1908 | 0.028889 | 156 | 156 | [
"Mo",
"Se",
"Te"
] |
mp-864638 | mp-864638 | Ba2InBiS5 | # generated using pymatgen
data_Ba2InBiS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55251461
_cell_length_b 9.55251461
_cell_length_c 12.96383600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.52573515
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2InBiS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21224600
_cell_length_b 18.63489000
_cell_length_c 12.96383600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.1061229993188633,
6.90357452217921,
10.504920406700002
],
[
-6.858066446261192e-16,
2.1012515610014613,
8.872864201152
],
[
-1.07760237112019e-15,
2.413870475565801,
4.0230024067
],
[
2.1061229993188637,
7.21619343674355,
2.390946201152001
],
[
... | [
[
4.212245998637733,
0,
1.1932321775872067e-15
],
[
-2.1061229993188704,
9.31744499774501,
5.849228220472413e-16
],
[
0,
0,
12.963836
]
] | [
56,
56,
56,
56,
49,
49,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.521671 | 1.6924 | 0 | 36 | 36 | [
"Ba",
"Bi",
"In",
"S"
] |
mp-8217 | mp-8217 | Cs2GeF6 | # generated using pymatgen
data_Cs2GeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48592139
_cell_length_b 6.48592139
_cell_length_c 6.48592139
_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_Cs2GeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17247799
_cell_length_b 9.17247799
_cell_length_c 9.17247799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.616972690688877,
3.971799479325753,
9.728882085
],
[
1.872324230229624,
1.3239331597752528,
3.242960695
],
[
0,
0,
0
],
[
4.8659871865922355,
1.0620538850390684,
4.5437057438431125
],
[
1.501971008193285,
1.0620538850390673,
6.485921390... | [
[
5.616972690688878,
0,
3.242960695000001
],
[
1.8723242302296248,
5.295732639101004,
3.2429606950000007
],
[
0,
0,
6.48592139
]
] | [
55,
55,
32,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.056735 | 6.0356 | 0 | 225 | 225 | [
"Cs",
"F",
"Ge"
] |
mp-1205762 | mp-1205762 | La2MgSi2 | # generated using pymatgen
data_La2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53299100
_cell_length_b 7.53299100
_cell_length_c 4.46984300
_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_La2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53299100
_cell_length_b 7.53299100
_cell_length_c 4.46984300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2349214999999996,
5.1266824869239995,
1.3601869869240004
],
[
2.2349215,
2.406308513076,
6.172804013076
],
[
2.2349215000000004,
1.3601869869239998,
2.406308513076
],
[
2.2349214999999996,
6.172804013075999,
5.126682486924
],
[
0,
0,
0
... | [
[
4.469843,
0,
2.7369894613206015e-16
],
[
-4.612626658077909e-16,
7.532991,
4.612626658077909e-16
],
[
0,
0,
7.532991
]
] | [
57,
57,
57,
57,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.636235 | 0 | 0 | 127 | 127 | [
"La",
"Mg",
"Si"
] |
mp-755633 | mp-755633 | K5Se3 | # generated using pymatgen
data_K5Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72678653
_cell_length_b 9.72678653
_cell_length_c 9.72678653
_cell_angle_alpha 95.81201276
_cell_angle_beta 95.81201276
_cell_angle_gamma 142.88920187
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K5Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04068000
_cell_length_b 13.04068000
_cell_length_c 6.19054400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.238723048011749,
2.812645388474399,
10.594522426772983
],
[
6.260962627890773,
6.3032299646133785,
10.528268289493695
],
[
3.8294127146569985,
8.058485708780141,
8.045334450392858
],
[
3.8629114674994254,
1.2325638927851117,
7.945528282139999
],
[
... | [
[
5.868737307674929,
0,
1.969963816176134
],
[
2.9343686534454085,
9.221153259855548,
0.9849819079564663
],
[
0,
0,
9.726786529999998
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.204399 | 0.4279 | 0.03065 | 87 | 87 | [
"K",
"Se"
] |
mp-1207963 | mp-1207963 | Tm3Co6Sn5 | # generated using pymatgen
data_Tm3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29913200
_cell_length_b 8.05922998
_cell_length_c 8.05922998
_cell_angle_alpha 72.71670784
_cell_angle_beta 74.53075173
_cell_angle_gamma 74.53075173
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29913200
_cell_length_b 9.55556600
_cell_length_c 12.24799399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.327205351027185,
2.3873882717460684,
4.0958863317121015
],
[
2.383916516403815,
5.146561917427473,
7.504381621620924
],
[
2.548898579128113,
2.2932666320327235,
6.908231848298375
],
[
3.162223288302887,
5.240683557140819,
4... | [
[
4.143390553496635,
0,
1.146669383309265
],
[
1.5677313139343645,
7.533950189173542,
2.394368590023762
],
[
0,
0,
8.05922998
]
] | [
69,
69,
69,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.330206 | 0 | 0.013595 | 71 | 71 | [
"Co",
"Sn",
"Tm"
] |
mp-866186 | mp-866186 | Ti3Zn | # generated using pymatgen
data_Ti3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01831200
_cell_length_b 4.01831200
_cell_length_c 4.01831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01831200
_cell_length_b 4.01831200
_cell_length_c 4.01831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.2302532321938497e-16,
2.009156,
2.009156
],
[
2.009156,
0,
2.009156
],
[
2.009156,
2.009156,
2.4605064643876993e-16
],
[
0,
0,
0
]
] | [
[
4.018312,
0,
2.4605064643876993e-16
],
[
-2.4605064643876993e-16,
4.018312,
2.4605064643876993e-16
],
[
0,
0,
4.018312
]
] | [
22,
22,
22,
30
] | [
1,
1,
1
] | -0.107058 | 0 | 0.009615 | 221 | 221 | [
"Ti",
"Zn"
] |
mp-1181656 | mp-1181656 | Cu2H3ClO3 | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12838670
_cell_length_b 6.12838670
_cell_length_c 6.16099775
_cell_angle_alpha 68.85408637
_cell_angle_beta 68.85408637
_cell_angle_gamma 68.64567069
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12254599
_cell_length_b 6.91104600
_cell_length_c 6.16099775
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.90009476
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.080498875
],
[
0,
0,
0
],
[
0.7687813949007393,
2.7525203556740334,
4.185889188255363
],
[
4.395427926847913,
5.505040711348067,
6.3966698147660885
],
[
2.9777837647086276,
3.984124578738957,
3.7135909184437885
],
[
4.6383... | [
[
5.715730274092868,
0,
2.2107806265107257
],
[
1.5375627898014785,
5.505040711348067,
2.2107806265107257
],
[
0,
0,
6.16099775
]
] | [
29,
29,
29,
29,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.065317 | 0 | 0.042552 | 12 | 12 | [
"Cl",
"Cu",
"H",
"O"
] |
mp-1114557 | mp-1114557 | KRb2TmCl6 | # generated using pymatgen
data_KRb2TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91331684
_cell_length_b 7.91331684
_cell_length_c 7.91331684
_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_KRb2TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19112000
_cell_length_b 11.19112000
_cell_length_c 11.19112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.568755607756798,
3.2305980718288994,
7.91331684
],
[
2.284377803878399,
1.61529903591445,
3.9566584200000006
],
[
6.853133411635197,
4.8458971077433475,
11.86997526
],
[
0,
0,
0
],
[
3.34527483728878,
4.960861170727452,
5.79418598346588... | [
[
6.853133411635198,
0,
3.956658420000001
],
[
2.2843778038783977,
6.461196143657797,
3.9566584200000006
],
[
0,
0,
7.913316839999999
]
] | [
19,
37,
37,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.47528 | 4.904 | 0.027685 | 225 | 225 | [
"Cl",
"K",
"Rb",
"Tm"
] |
mp-15793 | mp-15793 | LiTbSe2 | # generated using pymatgen
data_LiTbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92314270
_cell_length_b 6.92314270
_cell_length_c 6.92314286
_cell_angle_alpha 34.34041409
_cell_angle_beta 34.34041409
_cell_angle_gamma 34.34041728
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08757984
_cell_length_b 4.08757984
_cell_length_c 19.52547630
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8358409709395658,
1.7415831018353982,
4.66827120256049
],
[
0,
0,
0
],
[
1.4107344644494222,
0.8663783793376484,
2.3573926900674365
],
[
4.26094747742971,
2.616787824333149,
6.979149715053542
]
] | [
[
3.9054043673643246,
0,
1.20669977256049
],
[
1.7662775745148076,
3.4831662036707964,
1.20669977256049
],
[
0,
0,
6.92314286
]
] | [
3,
65,
34,
34
] | [
1,
1,
1
] | -1.928517 | 1.6708 | 0 | 166 | 166 | [
"Li",
"Tb",
"Se"
] |
mp-1185342 | mp-1185342 | LiAg3 | # generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78838435
_cell_length_b 5.78838435
_cell_length_c 4.76637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78838435
_cell_length_b 5.78838435
_cell_length_c 4.76637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5747775000000006,
1.6709625631299592,
2.894192293113387
],
[
1.1915925000000014,
3.341925126259917,
2.362267726771776e-7
],
[
1.1915925000000003,
0.8435687403705281,
1.4611040372553628
],
[
1.1915925000000018,
3.3257451957611295,
2.8941895158909072
]... | [
[
4.76637,
0,
2.9185598820259853e-16
],
[
1.9192184898834315e-15,
5.012887689389875,
-2.8941918206598403
],
[
0,
0,
5.78838435
]
] | [
3,
3,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.140404 | 0 | 0.007559 | 194 | 194 | [
"Ag",
"Li"
] |
mp-1224057 | mp-1224057 | In2Ag3SbSe6 | # generated using pymatgen
data_In2Ag3SbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04907628
_cell_length_b 4.04907628
_cell_length_c 19.85942700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000456
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_In2Ag3SbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04907628
_cell_length_b 4.04907628
_cell_length_c 19.85942700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2295269336132874e-16,
2.3377353339363083,
13.243536926928002
],
[
2.024538000459972,
1.1688676669681541,
6.615890073072
],
[
2.2295269336132874e-16,
2.3377353339363083,
3.3570971183610014
],
[
2.024538000459972,
1.1688676669681541,
16.502329881639
],... | [
[
4.049076000919943,
0,
1.147009879137243e-15
],
[
-2.0245380004599713,
3.506603000904463,
2.479344152902736e-16
],
[
0,
0,
19.859427
]
] | [
49,
49,
47,
47,
47,
51,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.513679 | 0 | 0.063763 | 164 | 164 | [
"Ag",
"In",
"Sb",
"Se"
] |
mp-4936 | mp-4936 | Yb(SiPt)2 | # generated using pymatgen
data_Yb(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74477890
_cell_length_b 5.74477890
_cell_length_c 5.74477890
_cell_angle_alpha 136.78155275
_cell_angle_beta 136.78155275
_cell_angle_gamma 62.77432899
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23130800
_cell_length_b 4.23130800
_cell_length_c 9.80826201
_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
],
[
2.062217713816103,
2.415715404173906,
-0.5386602807292292
],
[
1.254444605859186,
1.4694768344556721,
3.166875822883982
],
[
2.7961255202642774,
0.9712980596573945,
1.314107771073905
],
[
0.520536799411012,
2.913894178972184,
... | [
[
3.93391988069091,
0,
-1.5582816789295673
],
[
-0.6172575610156205,
3.8851922386295787,
-1.5582816789156786
],
[
0,
0,
5.7447789
]
] | [
70,
14,
14,
78,
78
] | [
1,
1,
1
] | -0.921523 | 0 | 0 | 139 | 139 | [
"Yb",
"Si",
"Pt"
] |
mp-562726 | mp-562726 | CsGaS3 | # generated using pymatgen
data_CsGaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.73744100
_cell_length_b 6.54818200
_cell_length_c 7.74615183
_cell_angle_alpha 72.40544027
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsGaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54818200
_cell_length_b 12.73744100
_cell_length_c 7.74615183
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.59455973
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2477319291584226,
1.8664207264806594,
11.680997643460001
],
[
4.521822929158422,
1.8664207264806598,
7.425163856540001
],
[
-0.3151429275822134,
5.517361269542094,
5.312277143460002
],
[
2.958948072417787,
5.517361269542094,
1.0564433565400022
],
[... | [
[
6.548182,
0,
4.0096050632671566e-16
],
[
-2.341501998423789,
7.383781996022752,
4.743150022159456e-16
],
[
0,
0,
12.737441
]
] | [
55,
55,
55,
55,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.135351 | 2.4892 | 0 | 14 | 14 | [
"Cs",
"Ga",
"S"
] |
mp-1214316 | mp-1214316 | BaTbCuBO5 | # generated using pymatgen
data_BaTbCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48898400
_cell_length_b 5.48898400
_cell_length_c 7.53901700
_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_BaTbCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48898400
_cell_length_b 5.48898400
_cell_length_c 7.53901700
_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,
0.056037513361000005
],
[
2.744492,
2.744492,
0.05603751336100034
],
[
0,
0,
3.87332076409
],
[
2.744492,
2.744492,
3.8733207640900003
],
[
2.744492,
0,
5.492000487109001
],
[
-1.680516671542759e-16,
2.744492,
5.4920... | [
[
5.488984,
0,
3.361033343085518e-16
],
[
-3.361033343085518e-16,
5.488984,
3.361033343085518e-16
],
[
0,
0,
7.539017
]
] | [
56,
56,
65,
65,
29,
29,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.870989 | 0 | 0.015855 | 100 | 100 | [
"B",
"Ba",
"Cu",
"O",
"Tb"
] |
mp-1183751 | mp-1183751 | CoNi3 | # generated using pymatgen
data_CoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51461700
_cell_length_b 3.51461700
_cell_length_c 3.51461700
_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_CoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51461700
_cell_length_b 3.51461700
_cell_length_c 3.51461700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.0760411148197182e-16,
1.7573085,
1.7573085
],
[
1.7573085,
0,
1.7573085
],
[
1.7573085,
1.7573085,
2.1520822296394364e-16
]
] | [
[
3.514617,
0,
2.1520822296394364e-16
],
[
-2.1520822296394364e-16,
3.514617,
2.1520822296394364e-16
],
[
0,
0,
3.514617
]
] | [
27,
28,
28,
28
] | [
1,
1,
1
] | 0.010857 | 0 | 0.019453 | 221 | 221 | [
"Co",
"Ni"
] |
mvc-6057 | mvc-6057 | Mn2ZnO4 | # generated using pymatgen
data_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02585027
_cell_length_b 6.02585027
_cell_length_c 6.02585027
_cell_angle_alpha 118.60190591
_cell_angle_beta 118.60190591
_cell_angle_gamma 92.43912319
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15273800
_cell_length_b 6.15273800
_cell_length_c 8.33853201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.03806538467936183,
1.8565764042920436,
2.9488132916778587
],
[
2.6833143820626564,
1.8565764042920432,
-1.506462567612424
],
[
2.683314382062656,
1.8565764042920434,
1.5064625673875762
],
[
-1.6746801006703531,
4.332011610014768,
2.820589605108526
],... | [
[
5.290497994766589,
0,
-2.8847014485805658
],
[
-3.4254909706994288,
4.9508704114454485,
-0.2564473731386663
],
[
0,
0,
6.025850269999999
]
] | [
25,
25,
25,
25,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.962227 | 1.8141 | 0.020098 | 88 | 88 | [
"Mn",
"O",
"Zn"
] |
mp-1215719 | mp-1215719 | Zr2CoCuSn2 | # generated using pymatgen
data_Zr2CoCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39040309
_cell_length_b 4.39036200
_cell_length_c 6.83584400
_cell_angle_alpha 89.99991894
_cell_angle_beta 89.99745594
_cell_angle_gamma 60.00012779
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr2CoCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39037651
_cell_length_b 4.39037651
_cell_length_c 6.83584400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.1951908690488176,
3.8021332581216942,
3.439431101602587
],
[
0.00000878089290221363,
0.000053230877000208895,
0.1467108866261537
],
[
2.1951850214848827,
1.267401833342065,
1.1241805823974145
],
[
0.00000804297415955778,
2.53480366668413,
4.62667496210... | [
[
4.390361999995606,
0,
0.000006211325627918349
],
[
-2.1951689355365636,
3.8022055000261945,
0.00018873233298701637
],
[
0,
0,
6.835844
]
] | [
40,
40,
27,
29,
50,
50
] | [
1,
1,
1
] | -0.461861 | 0 | 0 | 156 | 156 | [
"Co",
"Cu",
"Sn",
"Zr"
] |
mp-1213758 | mp-1213758 | Cs3BiF6 | # generated using pymatgen
data_Cs3BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56191190
_cell_length_b 7.67655058
_cell_length_c 7.72592588
_cell_angle_alpha 76.69420807
_cell_angle_beta 111.38779032
_cell_angle_gamma 128.41765365
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs3BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55614456
_cell_length_b 12.07968626
_cell_length_c 7.69002883
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.22838435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.8629629399999996
],
[
6.375689063925383,
3.584094395116395,
-2.626883032560632
],
[
3.735239140705804,
4.66317764570169e-16,
6.842554064984402
],
[
0,
0,
0
],
[
5.716010531132052,
0.36744852557612323,
4.544024104155928
],
[
... | [
[
7.470478281411608,
0,
-1.7667436300311972
],
[
-2.1895784349724496,
7.16818879023279,
-1.7202788050588689
],
[
0,
0,
7.72592588
]
] | [
55,
55,
55,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.841472 | 4.2934 | 0.044245 | 12 | 12 | [
"Bi",
"Cs",
"F"
] |
mp-977375 | mp-977375 | HoBr3 | # generated using pymatgen
data_HoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15962719
_cell_length_b 10.15962719
_cell_length_c 3.74022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999469
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15962719
_cell_length_b 10.15962719
_cell_length_c 3.74022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9350550000000017,
5.865663806867248,
-5.436120115935052e-7
],
[
2.805165000000001,
2.932831903433624,
5.079813323193995
],
[
2.8051650000000024,
6.928225872649347,
-1.84041202774196
],
[
2.805165000000001,
3.7405396753030518,
-3.4666192242772664e-7
]... | [
[
3.74022,
0,
2.2902242255534567e-16
],
[
3.368564527410095e-15,
8.798495710300871,
-5.079814410418016
],
[
0,
0,
10.159627189999998
]
] | [
67,
67,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.240565 | 2.847 | 0 | 194 | 194 | [
"Ho",
"Br"
] |
mp-1222134 | mp-1222134 | Mg4Se3S | # generated using pymatgen
data_Mg4Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.90495686
_cell_length_b 13.90495686
_cell_length_c 13.90495738
_cell_angle_alpha 17.34034085
_cell_angle_beta 17.34034085
_cell_angle_gamma 17.34034141
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg4Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19223794
_cell_length_b 4.19223794
_cell_length_c 41.07804637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.012311952360118544,
0.007218508009658574,
13.824217296712082
],
[
1.5436264479318769,
0.9050294829283909,
3.7820683104183157
],
[
3.082638997885111,
1.807353833596649,
7.594393926597834
],
[
4.6131454444793265,
2.7046910487211604,
11.462501393906633
... | [
[
4.144331079426873,
0,
0.6319643044892039
],
[
2.0239817262437403,
3.6164869787868614,
0.6319643044892039
],
[
0,
0,
13.90495738
]
] | [
12,
12,
12,
12,
34,
34,
34,
16
] | [
1,
1,
1
] | -1.515744 | 2.6628 | 0.020673 | 160 | 160 | [
"Mg",
"S",
"Se"
] |
mp-1105600 | mp-1105600 | Lu5Ir3 | # generated using pymatgen
data_Lu5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08254800
_cell_length_b 8.16416363
_cell_length_c 8.16580805
_cell_angle_alpha 119.99333052
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16498584
_cell_length_b 8.16498584
_cell_length_c 6.08254800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.041274,
2.3569494095183354,
4.083452445029977
],
[
3.0412739999999996,
4.713898819036671,
0.0010968400599523983
],
[
-2.886430550118874e-16,
4.713898819036671,
0.0010968400599519542
],
[
-1.443215275059437e-16,
2.3569494095183354,
4.083452445029976
]... | [
[
6.082548,
0,
3.724486469430068e-16
],
[
-4.3296458251783107e-16,
7.070848228555007,
-4.081258764910072
],
[
0,
0,
8.16580805
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.884942 | 0 | 0 | 193 | 193 | [
"Ir",
"Lu"
] |
mp-972510 | mp-972510 | SmTmRh2 | # generated using pymatgen
data_SmTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86889829
_cell_length_b 4.86889829
_cell_length_c 4.86889829
_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_SmTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88566200
_cell_length_b 6.88566200
_cell_length_c 6.88566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8110597383884084,
1.9877194033349244,
4.868898289999999
],
[
0,
0,
0
],
[
4.216589607582612,
2.9815791050023877,
7.303347434999999
],
[
1.4055298691942053,
0.9938597016674615,
2.4344491450000008
]
] | [
[
4.216589607582613,
0,
2.4344491450000003
],
[
1.405529869194203,
3.9754388066698514,
2.434449145
],
[
0,
0,
4.868898289999999
]
] | [
62,
69,
45,
45
] | [
1,
1,
1
] | -0.829947 | 0 | 0.02463 | 225 | 225 | [
"Rh",
"Sm",
"Tm"
] |
mp-985450 | mp-985450 | CaAcIn2 | # generated using pymatgen
data_CaAcIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67279526
_cell_length_b 5.67279526
_cell_length_c 5.67279526
_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_CaAcIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02254399
_cell_length_b 8.02254399
_cell_length_c 8.02254399
_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
],
[
3.2751898704186333,
2.3159089670465054,
5.672795260000001
],
[
4.9127848056279495,
3.473863450569758,
8.509192890000001
],
[
1.6375949352093164,
1.1579544835232523,
2.83639763
]
] | [
[
4.9127848056279495,
0,
2.8363976300000004
],
[
1.6375949352093166,
4.631817934093011,
2.8363976300000004
],
[
0,
0,
5.67279526
]
] | [
20,
89,
49,
49
] | [
1,
1,
1
] | -0.443607 | 0 | 0 | 225 | 225 | [
"Ca",
"Ac",
"In"
] |
mp-1227642 | mp-1227642 | BaSrCaMoO6 | # generated using pymatgen
data_BaSrCaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96205002
_cell_length_b 5.96205002
_cell_length_c 5.96205002
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrCaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43161200
_cell_length_b 8.43161200
_cell_length_c 8.43161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.16328677595352,
3.65099509248756,
8.94307503
],
[
1.7210955919845072,
1.216998364162521,
2.981025010000001
],
[
3.4421911839690136,
2.43399672832504,
5.96205002
],
[
0,
0,
0
],
[
5.295818020918695,
3.744708834521531,
5.96205002
],
[... | [
[
5.16328677595352,
0,
2.9810250100000006
],
[
1.7210955919845068,
4.86799345665008,
2.98102501
],
[
0,
0,
5.9620500199999995
]
] | [
56,
38,
20,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.871371 | 2.278 | 0.039737 | 216 | 216 | [
"Ba",
"Ca",
"Mo",
"O",
"Sr"
] |
mp-1551 | mp-1551 | Te2Ir | # generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29003451
_cell_length_b 10.29003451
_cell_length_c 5.41228916
_cell_angle_alpha 89.62109048
_cell_angle_beta 89.62109048
_cell_angle_gamma 22.78840293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.17446000
_cell_length_b 4.06576000
_cell_length_c 5.41228916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.38652764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4852845816925666,
1.553854507629544,
2.408001057689065
],
[
3.507557302787886,
3.858311493643667,
7.114601890274113
],
[
0.8793674429398187,
4.122538849991826,
4.3634556146642325
],
[
1.8179453480516954,
1.2055166794555976,
9.020715856376972
],
[
... | [
[
3.9856286420239946,
0,
-0.8032239529756351
],
[
0.007213242456457301,
5.412166001273211,
0.03579239093881139
],
[
0,
0,
10.29003451
]
] | [
52,
52,
52,
52,
52,
52,
77,
77,
77
] | [
1,
1,
1
] | -0.574711 | 0 | 0.00601 | 12 | 12 | [
"Te",
"Ir"
] |
mp-977393 | mp-977393 | LiLu2Ru | # generated using pymatgen
data_LiLu2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80860895
_cell_length_b 4.80860895
_cell_length_c 4.80860895
_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_LiLu2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80039999
_cell_length_b 6.80039999
_cell_length_c 6.80039999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7762516717101438,
1.963106383346731,
4.80860895
],
[
4.164377507565216,
2.9446595750200966,
7.212913425
],
[
1.3881258358550734,
0.9815531916733651,
2.4043044750000013
],
[
0,
0,
0
]
] | [
[
4.164377507565216,
0,
2.4043044749999996
],
[
1.3881258358550717,
3.926212766693462,
2.404304475
],
[
0,
0,
4.80860895
]
] | [
3,
71,
71,
44
] | [
1,
1,
1
] | -0.361923 | 0 | 0 | 225 | 225 | [
"Li",
"Lu",
"Ru"
] |
mp-19303 | mp-19303 | Cr2NiO4 | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97375323
_cell_length_b 6.01396580
_cell_length_c 5.97098394
_cell_angle_alpha 60.50543486
_cell_angle_beta 90.07965713
_cell_angle_gamma 120.30107231
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47656624
_cell_length_b 8.47656624
_cell_length_c 8.47656624
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.790394095296205,
4.905510373789518,
0.03535482739026638
],
[
0.8970498839660437,
2.45793597349288,
1.5099141276616754
],
[
-0.8093194945157993,
4.907940017907064,
1.5060625459522008
],
[
0.003197370298917874,
0.0003239525490062303,
0.003092258618683644... | [
[
5.192374526004758,
0,
-2.9394441776346167
],
[
-3.4000683896852353,
4.9083719546390725,
-0.008301332048466512
],
[
0,
0,
5.97375323
]
] | [
24,
24,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.030657 | 0 | 0.01016 | 227 | 227 | [
"Cr",
"Ni",
"O"
] |
mp-1178952 | mp-1178952 | Te | # generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13076900
_cell_length_b 4.74290800
_cell_length_c 8.98561300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_... | # generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13076900
_cell_length_b 4.74290800
_cell_length_c 8.98561300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_... | [
[
1.5653844999999997,
2.586170188068,
6.836380168982001
],
[
1.5653844999999997,
2.156737811932,
2.343573668982
],
[
1.5653844999999997,
4.683469876944,
0.08254184101800038
],
[
1.5653845,
0.059438123056,
4.5753483410180005
]
] | [
[
3.130769,
0,
1.91704311735988e-16
],
[
-2.9041935504251873e-16,
4.742908,
2.9041935504251873e-16
],
[
0,
0,
8.985613
]
] | [
52,
52,
52,
52
] | [
1,
1,
1
] | 0.049131 | 0 | 0.049131 | 26 | 26 | [
"Te"
] |
mp-15790 | mp-15790 | LiHoS2 | # generated using pymatgen
data_LiHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57458099
_cell_length_b 6.57458099
_cell_length_c 6.57458104
_cell_angle_alpha 34.42457015
_cell_angle_beta 34.42457015
_cell_angle_gamma 34.42456786
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89100613
_cell_length_b 3.89100613
_cell_length_c 18.53661920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6983885892117647,
1.6576873909822436,
4.438689393724782
],
[
0,
0,
0
],
[
4.046276863740469,
2.48572876577613,
6.662249959367328
],
[
1.350500314683061,
0.8296460161883572,
2.215128828082233
]
] | [
[
3.7167472856603823,
0,
1.1513988737247816
],
[
1.680029892763147,
3.3153747819644863,
1.1513988737247813
],
[
0,
0,
6.57458104
]
] | [
3,
67,
16,
16
] | [
1,
1,
1
] | -2.101895 | 2.1353 | 0 | 166 | 166 | [
"Ho",
"Li",
"S"
] |
mp-1228555 | mp-1228555 | Ba2CaEr3(NiO5)2 | # generated using pymatgen
data_Ba2CaEr3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61453282
_cell_length_b 6.61453282
_cell_length_c 6.90340896
_cell_angle_alpha 102.38652528
_cell_angle_beta 77.61347472
_cell_angle_gamma 62.91073083
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba2CaEr3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90337865
_cell_length_b 11.28501400
_cell_length_c 6.90340896
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.27149640
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
3.066088590401642,
5.491772253779716,
0.6328161127480291
],
[
1.5369329424409413,
2.7496675896887304,
5.46573375452723
],
[
0.2623049066412205,
5.257898673031437,
3.0492749336376295
],
[
-1.2499317272448491,
2.498425662364235,
1.0164249778792098
],
[... | [
[
6.460564701780824,
0,
-1.4188545242415804
],
[
-3.395504142507904,
5.496312207663245,
-1.4188545242415804
],
[
0,
0,
6.90340896
]
] | [
56,
56,
20,
68,
68,
68,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.984533 | 0.286 | 0.009806 | 5 | 5 | [
"Ba",
"Ca",
"Er",
"Ni",
"O"
] |
mp-31293 | mp-31293 | Eu2Sn5Au2 | # generated using pymatgen
data_Eu2Sn5Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65688200
_cell_length_b 9.58714900
_cell_length_c 10.52450640
_cell_angle_alpha 88.53196971
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu2Sn5Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58714900
_cell_length_b 4.65688200
_cell_length_c 10.52450640
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.46803029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1642204999999994,
3.4518796789526496,
2.5119107029423473
],
[
3.4926615,
6.132122583729935,
7.766981004711927
],
[
1.1642204999999997,
8.635176454674747,
2.3797173950007933
],
[
3.4926615000000005,
0.9488258080078376,
7.899174312653481
],
[
3.4... | [
[
4.656882,
0,
2.8515178176534625e-16
],
[
-5.868508847007609e-16,
9.584002262682585,
-0.24561469234572617
],
[
0,
0,
10.5245064
]
] | [
63,
63,
63,
63,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.520793 | 0 | 0 | 11 | 11 | [
"Au",
"Eu",
"Sn"
] |
mp-1080653 | mp-1080653 | FeNiP | # generated using pymatgen
data_FeNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76638620
_cell_length_b 5.76638620
_cell_length_c 3.41806300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76638620
_cell_length_b 5.76638620
_cell_length_c 3.41806300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.709031500000002,
4.993836819480374,
-0.568749999726584
],
[
1.7090315000000007,
2.0043662965611992,
4.609164833698932
],
[
1.7090315000000011,
2.989470522919176,
1.7259717739312839
],
[
7.093381338876818e-32,
1.592201118706642e-16,
4.2840558978832
],... | [
[
3.418063,
0,
2.0929599561169998e-16
],
[
1.911924733461147e-15,
4.993836819480374,
-2.883192896048184
],
[
0,
0,
5.7663862
]
] | [
26,
26,
26,
28,
28,
28,
15,
15,
15
] | [
1,
1,
1
] | -0.467894 | 0 | 0.015154 | 189 | 189 | [
"Fe",
"Ni",
"P"
] |
mp-5122 | mp-5122 | Na3AlP2 | # generated using pymatgen
data_Na3AlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04809508
_cell_length_b 8.04809508
_cell_length_c 8.04809508
_cell_angle_alpha 135.75737743
_cell_angle_beta 129.76482941
_cell_angle_gamma 69.14343087
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3AlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06132400
_cell_length_b 6.83246800
_cell_length_c 13.25387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.621897619808615,
3.036505047355906,
-3.1619933334883945
],
[
0.8143268030848432,
3.036505047355906,
-2.020740394784344
],
[
1.0697874363842903,
0.056539723981766536,
2.6317601336317606
],
[
3.4454857908102023,
2.2812351469270715,
0.42807546187051926
... | [
[
5.615141633447542,
0,
-2.2825058774081013
],
[
-1.178917210554085,
6.073010094711812,
-2.9002278508646384
],
[
0,
0,
8.04809508
]
] | [
11,
11,
11,
11,
11,
11,
13,
13,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.511031 | 1.4948 | 0 | 72 | 72 | [
"Na",
"Al",
"P"
] |
mp-554542 | mp-554542 | Mg3B(OF)3 | # generated using pymatgen
data_Mg3B(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89948244
_cell_length_b 8.89948244
_cell_length_c 3.14100400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000327
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg3B(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89948244
_cell_length_b 8.89948244
_cell_length_c 3.14100400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3557530000000018,
4.879676195018394,
3.0836442455068664
],
[
0.7852510000000029,
7.476501793461563,
1.3180048765824703
],
[
0.7852510000000011,
2.8275014245982972,
1.3660974143592375
],
[
2.355753000000001,
2.5968255984431687,
7.133843071075606
],
... | [
[
3.141004,
0,
1.9233102473545165e-16
],
[
2.9507458991534777e-15,
7.707177619616691,
-4.449740780133897
],
[
0,
0,
8.89948244
]
] | [
12,
12,
12,
12,
12,
12,
5,
5,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.424534 | 5.4164 | 0 | 176 | 176 | [
"B",
"F",
"Mg",
"O"
] |
mp-865409 | mp-865409 | UTc2Sn | # generated using pymatgen
data_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70666396
_cell_length_b 4.70666396
_cell_length_c 4.70666396
_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_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65622801
_cell_length_b 6.65622801
_cell_length_c 6.65622801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.3586968521455545,
0.9607437577289374,
2.3533319799999997
],
[
4.076090556436664,
2.8822312731868136,
7.059995939999999
],
[
2.7173937042911085,
1.9214875154578757,
4.706663959999998
]
] | [
[
4.0760905564366645,
0,
2.35333198
],
[
1.358696852145554,
3.8429750309157513,
2.35333198
],
[
0,
0,
4.706663959999999
]
] | [
92,
43,
43,
50
] | [
1,
1,
1
] | -0.079364 | 0 | 0 | 225 | 225 | [
"Sn",
"Tc",
"U"
] |
mp-10651 | mp-10651 | YbSi | # generated using pymatgen
data_YbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77418250
_cell_length_b 5.77418250
_cell_length_c 3.88197600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.69367949
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54070600
_cell_length_b 10.61822599
_cell_length_c 3.88197600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.9114820000000012,
3.5977509611906835,
2.638987786105699
],
[
0.9704940000000002,
0.5772333277951867,
1.3498328077575301
],
[
2.911482000000001,
2.377023129949816,
-0.215626451512064
],
[
0.9704940000000006,
1.797961159036054,
4.204447045375294
]
] | [
[
3.881976,
0,
2.3770247413834227e-16
],
[
1.5984214167323088e-15,
4.17498428898587,
-1.785361906136771
],
[
0,
0,
5.7741825
]
] | [
70,
70,
14,
14
] | [
1,
1,
1
] | -0.516049 | 0 | 0 | 63 | 63 | [
"Yb",
"Si"
] |
mp-12454 | mp-12454 | ErCuS2 | # generated using pymatgen
data_ErCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93156300
_cell_length_b 6.23098400
_cell_length_c 13.32972500
_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_ErCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93156300
_cell_length_b 6.23098400
_cell_length_c 13.32972500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9828907499999998,
3.122090612056,
1.7772655639750004
],
[
2.94867225,
3.108893387944,
11.552459436025
],
[
2.94867225,
0.006598612056000001,
4.887596936025
],
[
0.9828907499999997,
6.224385387944,
8.442128063975
],
[
0.98289075,
0.784044716... | [
[
3.931563,
0,
2.4073880217980827e-16
],
[
-3.815377305569186e-16,
6.230984,
3.815377305569186e-16
],
[
0,
0,
13.329725
]
] | [
68,
68,
68,
68,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.623896 | 1.6389 | 0 | 62 | 62 | [
"Cu",
"Er",
"S"
] |
mp-1187185 | mp-1187185 | SrMgHg2 | # generated using pymatgen
data_SrMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31444062
_cell_length_b 5.31444062
_cell_length_c 5.31444062
_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_SrMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51575400
_cell_length_b 7.51575400
_cell_length_c 7.51575400
_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
],
[
3.068293722549282,
2.169611297886711,
5.314440619999999
],
[
4.602440583823922,
3.2544169468300677,
7.971660929999998
],
[
1.5341468612746403,
1.0848056489433546,
2.657220309999999
]
] | [
[
4.602440583823923,
0,
2.6572203099999996
],
[
1.5341468612746398,
4.339222595773425,
2.657220309999999
],
[
0,
0,
5.314440619999999
]
] | [
38,
12,
80,
80
] | [
1,
1,
1
] | -0.388652 | 0 | 0.004175 | 225 | 225 | [
"Hg",
"Mg",
"Sr"
] |
mp-1180673 | mp-1180673 | Li2CrF6 | # generated using pymatgen
data_Li2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67371900
_cell_length_b 4.66108509
_cell_length_c 8.99565715
_cell_angle_alpha 90.38249499
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66108509
_cell_length_b 4.67371900
_cell_length_c 10.10384778
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.08901831
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3063607135934765,
2.424337498523,
7.488744187358904
],
[
0.024129899811191877,
0.08747799852299992,
5.98918342439404
],
[
2.354620513215861,
2.249381501477,
1.4757967361469841
],
[
4.636851326998146,
4.586241001477,
2.9753574991118485
],
[
0,
... | [
[
4.660981226809338,
0,
-0.03111622649411095
],
[
-2.861827506732084e-16,
4.673719,
2.861827506732084e-16
],
[
0,
0,
8.99565715
]
] | [
3,
3,
3,
3,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.945878 | 1.6926 | 0.001937 | 14 | 14 | [
"Cr",
"F",
"Li"
] |
mp-1103503 | mp-1103503 | GdSnPd | # generated using pymatgen
data_GdSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63520400
_cell_length_b 7.29971200
_cell_length_c 8.06604200
_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_GdSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63520400
_cell_length_b 7.29971200
_cell_length_c 8.06604200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.158801,
0.074362166144,
2.4149729748
],
[
1.1588009999999997,
3.724218166144,
1.6180480252000002
],
[
3.4764029999999995,
7.225349833856001,
5.6510690252
],
[
3.476403,
3.575493833856,
6.4479939748
],
[
1.158801,
1.34311050944,
7.400843... | [
[
4.635204,
0,
2.838243870997504e-16
],
[
-4.469784467748762e-16,
7.299712,
4.469784467748762e-16
],
[
0,
0,
8.066042
]
] | [
64,
64,
64,
64,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.919388 | 0 | 0 | 62 | 62 | [
"Gd",
"Pd",
"Sn"
] |
mp-1226634 | mp-1226634 | CeAl3Pd | # generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26312772
_cell_length_b 6.26312772
_cell_length_c 6.26312772
_cell_angle_alpha 140.95314189
_cell_angle_beta 140.95314189
_cell_angle_gamma 56.40890758
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18617800
_cell_length_b 4.18617800
_cell_length_c 11.03897200
_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
],
[
2.122313823395029,
2.4082536915411854,
-0.27767783830495835
],
[
1.3271278355297382,
1.505932098179934,
3.742828727119468
],
[
2.8351070825305795,
0.9785464474302797,
1.7325754443061554
],
[
0.6143345763941871,
2.9356393422908402... | [
[
3.945493335598776,
0,
-1.3989884157949444
],
[
-0.4960516766740092,
3.9141857897211203,
-1.398988415390546
],
[
0,
0,
6.26312772
]
] | [
58,
13,
13,
13,
46
] | [
1,
1,
1
] | -0.586582 | 0 | 0.074195 | 119 | 119 | [
"Al",
"Ce",
"Pd"
] |
mp-1186460 | mp-1186460 | Pm2GaSn | # generated using pymatgen
data_Pm2GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34591394
_cell_length_b 5.34591394
_cell_length_c 5.34591394
_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_Pm2GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56026400
_cell_length_b 7.56026400
_cell_length_c 7.56026400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.629697278485359,
3.2736903404579007,
8.01887091
],
[
1.543232426161786,
1.0912301134859657,
2.6729569699999995
],
[
3.0864648523235725,
2.182460226971933,
5.345913939999999
],
[
0,
0,
0
]
] | [
[
4.629697278485359,
0,
2.6729569700000004
],
[
1.5432324261617867,
4.364920453943869,
2.6729569700000004
],
[
0,
0,
5.34591394
]
] | [
61,
61,
31,
50
] | [
1,
1,
1
] | -0.56712 | 0 | 0 | 225 | 225 | [
"Ga",
"Pm",
"Sn"
] |
mp-862974 | mp-862974 | PmZnAu2 | # generated using pymatgen
data_PmZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93210374
_cell_length_b 4.93210374
_cell_length_c 4.93210374
_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_PmZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97504800
_cell_length_b 6.97504800
_cell_length_c 6.97504800
_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
],
[
2.8475514219601603,
2.013522920245425,
4.932103739999999
],
[
1.42377571098008,
1.0067614601227133,
2.4660518700000003
],
[
4.27132713294024,
3.020284380368137,
7.39815561
]
] | [
[
4.27132713294024,
0,
2.4660518700000003
],
[
1.4237757109800788,
4.02704584049085,
2.46605187
],
[
0,
0,
4.932103739999999
]
] | [
61,
30,
79,
79
] | [
1,
1,
1
] | -0.601805 | 0 | 0 | 225 | 225 | [
"Pm",
"Zn",
"Au"
] |
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