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-7087 | mp-7087 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27624097
_cell_length_b 5.27624097
_cell_length_c 8.61197800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001220
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27624097
_cell_length_b 5.27624097
_cell_length_c 8.61197800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.638119998522824,
1.523119665791981,
4.843583114672001
],
[
3.1967465706116873e-16,
3.046239331583962,
0.537594114672002
],
[
3.1967465706116873e-16,
3.046239331583962,
3.768394885328002
],
[
2.638119998522824,
1.523119665791981,
8.074383885328002
],
... | [
[
5.276239997045647,
0,
1.4946371468294088e-15
],
[
-2.6381199985228236,
4.569358997375943,
3.230765807720313e-16
],
[
0,
0,
8.611978
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.255415 | 5.3696 | 0.011764 | 194 | 194 | [
"O",
"Si"
] |
mp-1094802 | mp-1094802 | MgSn3 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72343700
_cell_length_b 4.72343700
_cell_length_c 4.72343700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72343700
_cell_length_b 4.72343700
_cell_length_c 4.72343700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
2.3617185,
2.3617185,
2.892271001512088e-16
],
[
2.3617185,
0,
2.3617185
],
[
-1.446135500756044e-16,
2.3617185,
2.3617185
]
] | [
[
4.723437,
0,
2.892271001512088e-16
],
[
-2.892271001512088e-16,
4.723437,
2.892271001512088e-16
],
[
0,
0,
4.723437
]
] | [
12,
50,
50,
50
] | [
1,
1,
1
] | -0.035664 | 0 | 0.034512 | 221 | 221 | [
"Mg",
"Sn"
] |
mp-557179 | mp-557179 | NaSbS2 | # generated using pymatgen
data_NaSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01485616
_cell_length_b 7.01485616
_cell_length_c 5.94227761
_cell_angle_alpha 66.50738084
_cell_angle_beta 66.50738084
_cell_angle_gamma 46.94472574
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86878600
_cell_length_b 5.58812800
_cell_length_c 5.94227761
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.75936383
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7760195994437813,
0.7248660840228467,
4.08995931337118
],
[
2.3210890778479034,
4.626910916234429,
-1.6696674615862863
],
[
0.2510787516224744,
2.1972255652256267,
0.5782041363223437
],
[
3.8460299256692103,
3.1545514350316495,
1.842087715462547
],
... | [
[
5.125723306062622,
0,
-2.2257886583691855
],
[
-1.0286146287709375,
5.351777000257276,
-2.3687756498459223
],
[
0,
0,
7.01485616
]
] | [
11,
11,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.906676 | 0.9545 | 0.023158 | 12 | 12 | [
"Na",
"S",
"Sb"
] |
mp-1210062 | mp-1210062 | NaNdCoWO6 | # generated using pymatgen
data_NaNdCoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60945200
_cell_length_b 5.54329200
_cell_length_c 7.95563682
_cell_angle_alpha 89.81871322
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaNdCoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54329200
_cell_length_b 5.60945200
_cell_length_c 7.95563682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18128678
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4113760545844343,
2.8059881267000004,
3.9815283055054635
],
[
4.131888197880834,
0.001262126700000795,
3.991647744941623
],
[
1.3381772501306304,
3.1385164412599997,
7.951422009162469
],
[
4.205087002334637,
0.3337904412600008,
0.021754041284617477
]... | [
[
5.543264252465268,
0,
0.017539230447086843
],
[
-3.4347987183853593e-16,
5.609452,
3.4347987183853593e-16
],
[
0,
0,
7.95563682
]
] | [
11,
11,
60,
60,
27,
27,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.494353 | 2.4461 | 0 | 4 | 4 | [
"Co",
"Na",
"Nd",
"O",
"W"
] |
mp-4037 | mp-4037 | TmNiC2 | # generated using pymatgen
data_TmNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73578473
_cell_length_b 3.73578473
_cell_length_c 3.50562300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.89347156
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50204800
_cell_length_b 5.96287800
_cell_length_c 3.50562300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.505623,
0.01083641287184937,
3.721432104725065
],
[
1.7528114999999997,
2.206331027649469,
0.8135407322119368
],
[
1.7528115,
1.635745025485374,
2.7109606085487568
],
[
1.7528114999999995,
0.5376995011640828,
1.8819224064289228
]
] | [
[
3.505623,
0,
2.146574992983671e-16
],
[
-2.200062721775449e-16,
3.5929750901357327,
-1.02304327893071
],
[
0,
0,
3.73578473
]
] | [
69,
28,
6,
6
] | [
1,
1,
1
] | -0.348587 | 0 | 0 | 38 | 38 | [
"Tm",
"Ni",
"C"
] |
mp-1207177 | mp-1207177 | TbBiPd | # generated using pymatgen
data_TbBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77157494
_cell_length_b 4.77157494
_cell_length_c 4.77157494
_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_TbBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74802599
_cell_length_b 6.74802599
_cell_length_c 6.74802599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7548700760674727,
1.9479873120752091,
4.77157494
],
[
0,
0,
0
],
[
4.132305114101209,
2.9219809681128144,
7.15736241
]
] | [
[
4.132305114101208,
0,
2.3857874700000004
],
[
1.3774350380337361,
3.895974624150419,
2.3857874700000004
],
[
0,
0,
4.77157494
]
] | [
65,
83,
46
] | [
1,
1,
1
] | -0.946478 | 0 | 0 | 216 | 216 | [
"Bi",
"Pd",
"Tb"
] |
mp-20969 | mp-20969 | NpSb | # generated using pymatgen
data_NpSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40559486
_cell_length_b 4.40559486
_cell_length_c 4.40559486
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | # generated using pymatgen
data_NpSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23045200
_cell_length_b 6.23045200
_cell_length_c 6.23045200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | [
[
0,
0,
0
],
[
2.5435713783614315,
1.7985765700713812,
4.40559486
]
] | [
[
3.815357067542147,
0,
2.2027974300000004
],
[
1.2717856891807149,
3.597153140142764,
2.2027974300000004
],
[
0,
0,
4.40559486
]
] | [
93,
51
] | [
1,
1,
1
] | -0.316114 | 0 | 0 | 225 | 225 | [
"Np",
"Sb"
] |
mp-1224703 | mp-1224703 | Fe2AsS3 | # generated using pymatgen
data_Fe2AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32008700
_cell_length_b 4.67442455
_cell_length_c 5.56693755
_cell_angle_alpha 92.42101395
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67442455
_cell_length_b 3.32008700
_cell_length_c 5.56693755
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.42101395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6600434999999998,
2.297217652844209,
2.726691965159653
],
[
-3.040723998431167e-18,
0.049658791425384645,
5.522512558518318
],
[
1.6600434999999998,
3.2497249253721923,
0.6139550409848443
],
[
1.6600435,
1.4208074693301649,
4.7647543069103575
],
[
... | [
[
3.320087,
0,
2.0329669587203692e-16
],
[
-2.8597046914616447e-16,
4.670252179571583,
-0.19745747098953886
],
[
0,
0,
5.56693755
]
] | [
26,
26,
33,
16,
16,
16
] | [
1,
1,
1
] | -0.675578 | 0 | 0.057304 | 6 | 6 | [
"As",
"Fe",
"S"
] |
mp-715550 | mp-715550 | MoO2 | # generated using pymatgen
data_MoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82813000
_cell_length_b 5.72568196
_cell_length_c 6.34220774
_cell_angle_alpha 123.29216909
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17110387
_cell_length_b 4.78607997
_cell_length_c 4.82813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
0.0007193913699991647,
1.3167483694509177,
0.8777183618066118
],
[
2.4133456086300007,
1.3167483694509179,
3.756150600417146
],
[
4.82739612424,
3.955886816718536,
2.64693187176877
],
[
2.414798875759999,
3.955886816718537,
-0.23150036684176364
],
[
... | [
[
4.82813,
0,
-7.764225208583258e-16
],
[
-3.2285514448041752e-16,
5.272624640920172,
-2.2322328066379806
],
[
0,
0,
5.756864477221068
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.020084 | 0 | 0.001417 | 58 | 58 | [
"Mo",
"O"
] |
mp-989628 | mp-989628 | YReN3 | # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43632244
_cell_length_b 7.43632244
_cell_length_c 6.33476527
_cell_angle_alpha 72.54185260
_cell_angle_beta 72.54185260
_cell_angle_gamma 81.91295632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23193600
_cell_length_b 9.74880400
_cell_length_c 6.33476527
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.40660646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3307456775096003,
6.414257470847313,
2.124389352970572
],
[
4.7219089151673295,
0.6685145168287979,
8.258542235941096
],
[
5.961748029891775,
5.038089039185821,
4.316235979190503
],
[
2.0909065627851535,
2.0446829484902906,
6.066695609721166
],
[
... | [
[
6.042962869589308,
0,
1.9004869856863342
],
[
2.009691723087622,
7.082771987676111,
1.0461221632253346
],
[
0,
0,
7.43632244
]
] | [
39,
39,
39,
39,
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.879194 | 0 | 0.008829 | 15 | 15 | [
"N",
"Re",
"Y"
] |
mp-505222 | mp-505222 | CdInBr3 | # generated using pymatgen
data_CdInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19910400
_cell_length_b 9.60093200
_cell_length_c 15.68105600
_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_CdInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19910400
_cell_length_b 9.60093200
_cell_length_c 15.68105600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.149328,
3.196380685168,
0.8835177382080004
],
[
1.0497759999999996,
6.404551314832,
14.797538261791999
],
[
3.1493279999999997,
7.996846685168,
6.957010261792001
],
[
1.049776,
1.604085314832,
8.724045738208
],
[
3.149328,
0.561443301496000... | [
[
4.199104,
0,
2.571209636443424e-16
],
[
-5.878875321315698e-16,
9.600932,
5.878875321315698e-16
],
[
0,
0,
15.681056
]
] | [
48,
48,
48,
48,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.110456 | 2.2578 | 0.008094 | 62 | 62 | [
"Br",
"Cd",
"In"
] |
mp-555900 | mp-555900 | Nb2Tl5S4Cl9 | # generated using pymatgen
data_Nb2Tl5S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02336056
_cell_length_b 10.02336056
_cell_length_c 10.02336056
_cell_angle_alpha 137.82265449
_cell_angle_beta 121.48694726
_cell_angle_gamma 74.72961577
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Nb2Tl5S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21305800
_cell_length_b 9.79724600
_cell_length_c 15.93288400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.44790683702110407,
0.7654577680105227,
1.1614613196844588
],
[
4.435561550347963,
7.580225983562464,
1.478435675287347
],
[
2.031148334903354,
0.951866960285658,
5.26695401801807
],
[
2.852320052465712,
7.393816791287329,
-2.6270570230462646
],
[
... | [
[
6.729961185975366,
0,
-2.595347410373206
],
[
-1.8464927986063004,
8.345683751572986,
-4.788116154654989
],
[
0,
0,
10.02336056
]
] | [
41,
41,
81,
81,
81,
81,
81,
16,
16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.392256 | 1.7232 | 0 | 71 | 71 | [
"Cl",
"Nb",
"S",
"Tl"
] |
mp-625521 | mp-625521 | H3BrO | # generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27629845
_cell_length_b 4.27629845
_cell_length_c 4.42975464
_cell_angle_alpha 71.60769411
_cell_angle_beta 71.60769411
_cell_angle_gamma 70.76810896
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97283800
_cell_length_b 4.95241800
_cell_length_c 4.42975464
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.76832303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.601802196751094,
1.2338128624522748,
3.717139346773984
],
[
1.915245884169366,
2.5214985161684207,
2.699995860647121
],
[
2.926839894115934,
1.2081927818351987,
2.699995860647121
],
[
0.08194113288030334,
0.06311642218788815,
0.09364465620667888
],
... | [
[
4.057858243863079,
0,
1.349264579756265
],
[
1.03576597944168,
3.9234426672399287,
1.349264579756265
],
[
0,
0,
4.42975464
]
] | [
1,
1,
1,
35,
8
] | [
1,
1,
1
] | -1.030978 | 4.417 | 0.000333 | 8 | 8 | [
"Br",
"H",
"O"
] |
mp-28122 | mp-28122 | LiGdCl4 | # generated using pymatgen
data_LiGdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08114038
_cell_length_b 8.08114038
_cell_length_c 8.08114038
_cell_angle_alpha 132.41495817
_cell_angle_beta 132.41495817
_cell_angle_gamma 69.57442989
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiGdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52028200
_cell_length_b 6.52028200
_cell_length_c 13.27370200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.184664672704879,
1.463082631444265,
1.4101198239456787
],
[
0,
0,
0
],
[
2.403190878101321,
2.9261652628885297,
-2.63045036601633
],
[
0.621717083497763,
4.3892478943327955,
1.4101198240216615
],
[
3.0790916101056927,
0.9294203154597064,
... | [
[
5.966138467308436,
0,
-2.630450366092312
],
[
-1.159756711105795,
5.8523305257770595,
-2.6304503659403475
],
[
0,
0,
8.08114038
]
] | [
3,
3,
64,
64,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.510511 | 0.9431 | 0.002435 | 88 | 88 | [
"Cl",
"Gd",
"Li"
] |
mp-560151 | mp-560151 | AlPO4 | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16057161
_cell_length_b 5.16057161
_cell_length_c 11.36091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16057161
_cell_length_b 5.16057161
_cell_length_c 11.36091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.870429000007543,
2.234592999861274,
1.8934889536370016
],
[
1.290143000002514,
2.2345929998612744,
5.680455500000001
],
[
2.580286000005029,
5.2250095496526433e-17,
9.467422046363
],
[
2.580286000005029,
5.2250095496526433e-17,
3.7869703333333344
],
... | [
[
5.160572000010058,
0,
1.4618710700085006e-15
],
[
-2.58028600000503,
4.469185999722549,
3.1599387519786015e-16
],
[
0,
0,
11.360911
]
] | [
13,
13,
13,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.108105 | 5.4983 | 0.012696 | 181 | 181 | [
"Al",
"O",
"P"
] |
mp-570097 | mp-570097 | Sr(Li2P)2 | # generated using pymatgen
data_Sr(Li2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23649433
_cell_length_b 8.23649433
_cell_length_c 8.23649420
_cell_angle_alpha 30.22678331
_cell_angle_beta 30.22678331
_cell_angle_gamma 30.22679073
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr(Li2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29500547
_cell_length_b 4.29500547
_cell_length_c 23.56305014
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.605866565374388,
1.577697851106447,
6.8241831233618315
],
[
0.8357837661331144,
0.5060175641143856,
5.141817396533239
],
[
3.462586494564291,
2.096391021832472,
3.651985481622268
],
[
5.232669293805564,
3.1680713088245334,
... | [
[
4.146448121940423,
0,
1.1198372024920495
],
[
1.9220049379982564,
3.674088872938919,
1.1198372024920495
],
[
0,
0,
8.2364942
]
] | [
38,
3,
3,
3,
3,
15,
15
] | [
1,
1,
1
] | -0.83004 | 1.1691 | 0 | 166 | 166 | [
"Sr",
"Li",
"P"
] |
mp-1184642 | mp-1184642 | Ho2ZnCu | # generated using pymatgen
data_Ho2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94466620
_cell_length_b 4.94466620
_cell_length_c 4.94466620
_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_Ho2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99281400
_cell_length_b 6.99281400
_cell_length_c 6.99281400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.282206542434265,
3.027977284596669,
7.4169993000000005
],
[
1.4274021808114215,
1.0093257615322224,
2.4723331
],
[
0,
0,
0
],
[
2.8548043616228433,
2.018651523064446,
4.9446662
]
] | [
[
4.282206542434266,
0,
2.4723331000000006
],
[
1.4274021808114208,
4.0373030461288915,
2.4723331
],
[
0,
0,
4.9446661999999995
]
] | [
67,
67,
30,
29
] | [
1,
1,
1
] | -0.294495 | 0 | 0.014111 | 225 | 225 | [
"Cu",
"Ho",
"Zn"
] |
mp-26252 | mp-26252 | VP2O7 | # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54576737
_cell_length_b 7.92309665
_cell_length_c 6.56726531
_cell_angle_alpha 90.00003063
_cell_angle_beta 78.59134022
_cell_angle_gamma 90.00000451
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56726531
_cell_length_b 7.92309665
_cell_length_c 4.54576737
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.40865978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6495186447113591,
3.2187651818872127,
4.8824436809509795
],
[
3.246726185207267,
6.437504613755969,
0.9205085218028084
],
[
1.6240003365141082,
1.3115063774558902,
3.6658668477110266
],
[
0.9746024815902921,
4.530213621801578,
7.62710000422297
],
... | [
[
4.545767369999986,
0,
-3.5781712115189635e-7
],
[
-1.299041184792719,
6.437504613755969,
0.0000035108229294163827
],
[
0,
0,
7.92309665
]
] | [
23,
23,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.594561 | 1.4217 | 0.032698 | 5 | 5 | [
"O",
"P",
"V"
] |
mp-1205354 | mp-1205354 | Sc2Se3 | # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78963514
_cell_length_b 12.20825834
_cell_length_c 6.69240100
_cell_angle_alpha 79.32991600
_cell_angle_beta 69.72474812
_cell_angle_gamma 30.94533587
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77882200
_cell_length_b 10.89233000
_cell_length_c 23.14424799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.15547110303550205,
5.087299852598275,
6.689482020302294
],
[
-0.5320319262168656,
4.071700991050049,
3.0405329044770886
],
[
3.7896657647998127,
5.598201131658102,
7.905540368315601
],
[
0.34375151462618336,
0.5077994307741129,
1.8244745579126023
],
... | [
[
6.5766867423203585,
0,
-1.2391217054370736
],
[
-2.443269462894362,
6.106000562432216,
-1.2391217083347204
],
[
0,
0,
12.20825834
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.98946 | 0.6558 | 0 | 70 | 70 | [
"Sc",
"Se"
] |
mp-1218421 | mp-1218421 | Sr3FeMoO7 | # generated using pymatgen
data_Sr3FeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73980687
_cell_length_b 10.73980687
_cell_length_c 10.73980687
_cell_angle_alpha 158.33629125
_cell_angle_beta 158.33629125
_cell_angle_gamma 30.82536088
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3FeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03660800
_cell_length_b 4.03660800
_cell_length_c 20.70713399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.620140644372552,
2.7178850060941206,
2.9540843394843637
],
[
1.2243235217614235,
1.2699969177420163,
6.398798914944741
],
[
1.8607699284962174,
1.9301859613195649,
9.725119535638214
],
[
3.423203097261287,
3.550905708380176,
7.151206309978237
],
[
... | [
[
3.9646874384906337,
0,
-0.7585892526004142
],
[
-0.14514578166742959,
3.9620296801730093,
-0.7585892528757486
],
[
0,
0,
10.73980687
]
] | [
38,
38,
38,
26,
42,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.610693 | 0 | 0.023596 | 107 | 107 | [
"Fe",
"Mo",
"O",
"Sr"
] |
mp-1212797 | mp-1212797 | Eu4Ti3O10 | # generated using pymatgen
data_Eu4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.23831672
_cell_length_b 14.23831672
_cell_length_c 14.23831672
_cell_angle_alpha 164.09651859
_cell_angle_beta 164.09651859
_cell_angle_gamma 22.56432429
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Eu4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93942800
_cell_length_b 3.93942800
_cell_length_c 27.92634001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1410674223977455,
1.163552356760745,
8.169036039058918
],
[
2.6843593419308176,
2.7372551151561972,
4.979327895546299
],
[
1.6523663128643726,
1.6849264818422196,
11.829485001992142
],
[
2.1730604514641914,
2.215880990074722,
1.3188789326130768
],
... | [
[
3.9015501670305164,
0,
-0.5449763924891753
],
[
-0.07612340270195307,
3.900807471916941,
-0.5449763929056076
],
[
0,
0,
14.23831672
]
] | [
63,
63,
63,
63,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.511495 | 0 | 0.003256 | 139 | 139 | [
"Eu",
"O",
"Ti"
] |
mp-1215244 | mp-1215244 | ZrNb2Pd9 | # generated using pymatgen
data_ZrNb2Pd9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51414159
_cell_length_b 12.51414159
_cell_length_c 12.51414159
_cell_angle_alpha 161.74217111
_cell_angle_beta 161.74217111
_cell_angle_gamma 25.93213485
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_ZrNb2Pd9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97089600
_cell_length_b 3.97089600
_cell_length_c 24.39013999
_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
],
[
2.5472172590341713,
2.613862605229346,
3.3374388856562693
],
[
1.2721458134603203,
1.3054302134651128,
7.9166869913882545
],
[
2.2893038037629894,
0.33761180269515945,
1.732418399551734
],
[
0.9042222550356268,
2.939469614020845,... | [
[
3.9206000986704828,
0,
-0.6300078566538968
],
[
-0.10123702617599178,
3.9192928186944602,
-0.6300078563015773
],
[
0,
0,
12.51414159
]
] | [
40,
41,
41,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.540681 | 0 | 0.016161 | 139 | 139 | [
"Nb",
"Pd",
"Zr"
] |
mp-760501 | mp-760501 | TiGa2O5 | # generated using pymatgen
data_TiGa2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29399399
_cell_length_b 5.29399399
_cell_length_c 10.08881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.54227861
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TiGa2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66101800
_cell_length_b 9.93491000
_cell_length_c 10.08881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.0644397375072115e-16,
1.7805246349628316,
2.5222030000000015
],
[
1.830508999759172,
3.1869303641244064,
7.5666090000000015
],
[
1.9484608969801085e-17,
1.3587877055403252,
5.640463101772001
],
[
1.9484608969801085e-17,
1.3587877055403252,
9.492754898... | [
[
3.6610179995183443,
0,
1.0370819940630286e-15
],
[
-1.8305089997591721,
4.967454999087238,
3.241636397279412e-16
],
[
0,
0,
10.088812
]
] | [
22,
22,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.692173 | 2.8152 | 0.039061 | 63 | 63 | [
"Ga",
"O",
"Ti"
] |
mp-5967 | mp-5967 | TiCoSb | # generated using pymatgen
data_TiCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16737624
_cell_length_b 4.16737624
_cell_length_c 4.16737624
_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_TiCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89356000
_cell_length_b 5.89356000
_cell_length_c 5.89356000
_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
],
[
3.609053690967676,
2.551986338549582,
6.251064360000001
],
[
2.4060357939784502,
1.701324225699721,
4.16737624
]
] | [
[
3.609053690967676,
0,
2.0836881200000006
],
[
1.2030178969892253,
3.402648451399443,
2.0836881200000006
],
[
0,
0,
4.16737624
]
] | [
22,
27,
51
] | [
1,
1,
1
] | -0.72517 | 1.0675 | 0 | 216 | 216 | [
"Ti",
"Co",
"Sb"
] |
mp-1226732 | mp-1226732 | Ce2TeSe | # generated using pymatgen
data_Ce2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33850000
_cell_length_b 4.33850000
_cell_length_c 6.13361900
_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_Ce2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33850000
_cell_length_b 4.33850000
_cell_length_c 6.13361900
_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
],
[
2.16925,
2.16925,
3.0668095000000006
],
[
2.16925,
2.16925,
2.656565069050396e-16
],
[
0,
0,
3.0668095
]
] | [
[
4.3385,
0,
2.656565069050396e-16
],
[
-2.656565069050396e-16,
4.3385,
2.656565069050396e-16
],
[
0,
0,
6.133619
]
] | [
58,
58,
52,
34
] | [
1,
1,
1
] | -1.760317 | 0 | 0.051926 | 123 | 123 | [
"Ce",
"Se",
"Te"
] |
mp-15141 | mp-15141 | NaZr2ZnF11 | # generated using pymatgen
data_NaZr2ZnF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75233752
_cell_length_b 5.75233752
_cell_length_c 7.89395548
_cell_angle_alpha 69.25351815
_cell_angle_beta 69.25351815
_cell_angle_gamma 72.86422078
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaZr2ZnF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25621401
_cell_length_b 6.83228000
_cell_length_c 7.89395548
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.12186307
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.167380088816281,
2.6038982110773317,
3.877987092575434
],
[
3.2524687655318107,
2.6738494789611016,
8.09131103857482
],
[
0,
0,
3.94697774
],
[
1.8271865358761226,
4.109175185248574,
4.43778309942587
],
[
2.03484938... | [
[
5.379338482836775,
0,
2.0376713255751286
],
[
1.0405103715113178,
5.277747690038434,
2.0376713255751286
],
[
0,
0,
7.89395548
]
] | [
11,
40,
40,
30,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.638671 | 5.732 | 0 | 12 | 12 | [
"F",
"Na",
"Zn",
"Zr"
] |
mp-1215609 | mp-1215609 | ZnGa11Co4 | # generated using pymatgen
data_ZnGa11Co4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24122969
_cell_length_b 6.30515410
_cell_length_c 6.41064600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.36826477
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZnGa11Co4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24122969
_cell_length_b 6.41064600
_cell_length_c 6.30515410
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.36826477
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.120614845,
0,
6.410646
],
[
4.09174029403075,
4.145672984406912,
4.8804760849680004
],
[
2.1900150709272967,
2.159350877119389,
4.8804760849680004
],
[
5.2771551785671775,
0.9577331245658449,
1.6392983418900005
],
[
1.00460018639087,
5.3472... | [
[
6.24122969,
0,
3.821650981300964e-16
],
[
0.04052567495804746,
6.3050238615262995,
3.8607933933479055e-16
],
[
0,
0,
6.410646
]
] | [
30,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.267977 | 0 | 0 | 10 | 10 | [
"Co",
"Ga",
"Zn"
] |
mp-1216592 | mp-1216592 | TlSbSe2 | # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53720220
_cell_length_b 7.53720220
_cell_length_c 4.16713800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.97933540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15768200
_cell_length_b 14.48969801
_cell_length_c 4.16713800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.38363573548906654,
4.087816634792858e-32,
1.3369867991413882
],
[
3.3922279048529496,
2.083569,
4.284855832955828
],
[
1.5227375358139204,
4.167138,
5.306804855770056
],
[
2.6942302693763263,
2.083569,
1.8523044876686963
]
] | [
[
3.996413724559268,
0,
-1.1467331760676276
],
[
6.701269002128199e-16,
4.167138,
2.551636106652651e-16
],
[
0,
0,
7.5372022
]
] | [
81,
51,
34,
34
] | [
1,
1,
1
] | -0.531684 | 0.3181 | 0.034893 | 38 | 38 | [
"Sb",
"Se",
"Tl"
] |
mp-1207106 | mp-1207106 | Ce(AlSi)2 | # generated using pymatgen
data_Ce(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21073657
_cell_length_b 4.21073657
_cell_length_c 6.82200000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000892
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21073657
_cell_length_b 4.21073657
_cell_length_c 6.82200000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1053680011421307,
1.2155350007165187,
2.465259318000001
],
[
7.946665545706612e-16,
2.4310700014330378,
4.356740682
],
[
2.1053680011421307,
1.2155350007165187,
5.007429864000001
],
[
7.946665545706612e-16,
2.4310700014330378,
... | [
[
4.210736002284261,
0,
1.1928044304334116e-15
],
[
-2.1053680011421294,
3.6466050021495553,
2.5783325312516023e-16
],
[
0,
0,
6.822
]
] | [
58,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.336124 | 0 | 0.030634 | 164 | 164 | [
"Al",
"Ce",
"Si"
] |
mp-11832 | mp-11832 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51231627
_cell_length_b 5.51231627
_cell_length_c 8.89413300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51231627
_cell_length_b 5.51231627
_cell_length_c 8.89413300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | [
[
2.75615800044041,
1.5912686670674314,
6.670599750000001
],
[
9.206280179379007e-17,
3.1825373341348633,
2.223533250000001
]
] | [
[
5.512316000880819,
0,
1.5615120359558817e-15
],
[
-2.7561580004404096,
4.773806001202295,
3.3753202379716887e-16
],
[
0,
0,
8.894133
]
] | [
55,
55
] | [
1,
1,
1
] | 0.0351 | 0 | 0.0351 | 194 | 194 | [
"Cs"
] |
mp-1217214 | mp-1217214 | TiAlCu | # generated using pymatgen
data_TiAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99549099
_cell_length_b 5.08824869
_cell_length_c 8.09141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.62260967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08824869
_cell_length_b 8.59765053
_cell_length_c 8.09141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06816741577923134,
2.9159719490549567,
4.510596961550001
],
[
2.5049417429282945,
1.4736915422818955,
3.4873734357700013
],
[
2.5049417429282945,
1.4736915422818955,
0.5583315642300011
],
[
0.06816741577923134,
2.9159719490549567,
7.62651803845
],
... | [
[
4.994997945909785,
0,
1.4149677578111822e-15
],
[
-2.403870856362627,
4.379079256773231,
3.0588560255364716e-16
],
[
0,
0,
8.09141
]
] | [
22,
22,
22,
22,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.295323 | 0 | 0.043642 | 38 | 38 | [
"Al",
"Cu",
"Ti"
] |
mp-1017627 | mp-1017627 | Lu3AlN | # generated using pymatgen
data_Lu3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63726100
_cell_length_b 4.63726100
_cell_length_c 4.63726100
_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_Lu3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63726100
_cell_length_b 4.63726100
_cell_length_c 4.63726100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3186305,
2.3186305,
2.839503420230427e-16
],
[
2.3186305,
0,
2.3186305
],
[
-1.4197517101152136e-16,
2.3186305,
2.3186305
],
[
0,
0,
0
],
[
2.3186305,
2.3186305,
2.3186305000000003
]
] | [
[
4.637261,
0,
2.839503420230427e-16
],
[
-2.839503420230427e-16,
4.637261,
2.839503420230427e-16
],
[
0,
0,
4.637261
]
] | [
71,
71,
71,
13,
7
] | [
1,
1,
1
] | -1.034624 | 0 | 0 | 221 | 221 | [
"Lu",
"Al",
"N"
] |
mp-672322 | mp-672322 | Eu3(B3Rh4)2 | # generated using pymatgen
data_Eu3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90627377
_cell_length_b 9.03364300
_cell_length_c 5.65754989
_cell_angle_alpha 81.28925177
_cell_angle_beta 64.34176006
_cell_angle_gamma 34.36898817
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56422800
_cell_length_b 9.85245400
_cell_length_c 17.18913000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6774136201967376,
0,
3.8517416153747988
],
[
2.6468900323430113,
0,
0.8568147216614528
],
[
6.263256477343577,
4.926226999560838,
7.752345550890047
],
[
5.293780064854772,
1.625911073659054,
10.747272444122851
],
[
4.389562726451891,
1.5871... | [
[
5.293780064686023,
0,
1.7136294433229056
],
[
2.646890032854291,
4.926226999560839,
0.8568147223787334
],
[
0,
0,
9.033643000563208
]
] | [
63,
63,
63,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.613461 | 0 | 0.010264 | 69 | 69 | [
"B",
"Eu",
"Rh"
] |
mp-28532 | mp-28532 | CrInBr3 | # generated using pymatgen
data_CrInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.15506100
_cell_length_b 4.29588500
_cell_length_c 9.53244597
_cell_angle_alpha 83.86088559
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29588500
_cell_length_b 15.15506100
_cell_length_c 9.53244597
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.13911441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.955608256410423,
3.22467213785775,
0.7345051864260005
],
[
0.830563243259545,
1.514217361837681,
8.312035686426
],
[
0.3208497429295128,
6.253106861533113,
14.420555813574
],
[
2.445894756080391,
7.9635616375531795,
6.8430253135740005
],
[
0.56... | [
[
4.295885,
0,
2.6304709073775636e-16
],
[
-1.0194270006600643,
9.477778999390862,
5.836939722602793e-16
],
[
0,
0,
15.155061
]
] | [
24,
24,
24,
24,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.974717 | 0 | 0.049982 | 14 | 14 | [
"Br",
"Cr",
"In"
] |
mp-1220444 | mp-1220444 | Nb6CdS8 | # generated using pymatgen
data_Nb6CdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71146441
_cell_length_b 9.71146441
_cell_length_c 3.38033800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000276
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb6CdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71146441
_cell_length_b 9.71146441
_cell_length_c 3.38033800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5356151961660025,
7.453829102306582,
0.6854646515100908
],
[
2.5356151961660016,
4.089830627809319,
1.2567413833808738
],
[
2.535615196166002,
5.277089576089193,
-1.942205224617161
],
[
0.8447228038340001,
0.9565455507959651,
4.17026795862681
],
[
... | [
[
3.380338,
0,
2.0698600558680828e-16
],
[
3.2199697143117013e-15,
8.410374653102547,
-4.8557317998631
],
[
0,
0,
9.711464410000001
]
] | [
41,
41,
41,
41,
41,
41,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.264354 | 0 | 0.030554 | 147 | 147 | [
"Cd",
"Nb",
"S"
] |
mp-10165 | mp-10165 | KAlTe2 | # generated using pymatgen
data_KAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11505666
_cell_length_b 7.11505666
_cell_length_c 7.11505666
_cell_angle_alpha 104.07732345
_cell_angle_beta 104.07732345
_cell_angle_gamma 120.89976464
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75336400
_cell_length_b 8.75336400
_cell_length_c 7.01807400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.631494289837451,
6.189563039858685,
4.326508291846572
],
[
4.578896574065825,
6.189563039858686,
2.5959049752005536
],
[
3.052597715975819,
3.0947815199293425,
5.288131646761782
],
[
6.105195431747443,
3.094781519929344,
7.018734963407801
],
[
... | [
[
6.10519543154325,
0,
3.461206633292037
],
[
3.0525977161800126,
6.189563039858686,
1.7306033168775443
],
[
0,
0,
7.1150566600000005
]
] | [
19,
19,
13,
13,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.99614 | 2.1455 | 0.008399 | 140 | 140 | [
"K",
"Al",
"Te"
] |
mp-1039393 | mp-1039393 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09817096
_cell_length_b 6.09817096
_cell_length_c 5.42343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.29721237
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79177200
_cell_length_b 10.73341201
_cell_length_c 5.42343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3558577500000006,
1.5101260777918388,
5.283303708619962
],
[
4.0675732500000015,
3.586932988450353,
-1.9355166884190627
],
[
1.35585775,
0.09607446633959853,
2.198523355290808
],
[
1.3558577500000013,
3.3122015047798983,
2.06053462376403
],
[
4... | [
[
5.423431,
0,
3.3208937072732645e-16
],
[
1.951444079759668e-15,
5.097059066242192,
-2.750383939799102
],
[
0,
0,
6.098170960000001
]
] | [
20,
20,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.039313 | 0 | 0.066769 | 63 | 63 | [
"Ca",
"Mg"
] |
mp-1227275 | mp-1227275 | Be4AlCu | # generated using pymatgen
data_Be4AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32831657
_cell_length_b 4.32831657
_cell_length_c 4.32831657
_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_Be4AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12116400
_cell_length_b 6.12116400
_cell_length_c 6.12116400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.498954736827417,
3.092500161679388,
4.328316570000001
],
[
1.8741210923405636,
1.325203733158753,
3.246072951470341
],
[
1.8741210923405636,
1.325203733158753,
5.4105601885296615
],
[
3.7486220258011254,
1.325203733158753,
4.328316570000001
],
[
... | [
[
3.7484321052411262,
0,
2.1641582850000005
],
[
1.2494773684137082,
3.5340556805778225,
2.1641582850000005
],
[
0,
0,
4.32831657
]
] | [
4,
4,
4,
4,
13,
29
] | [
1,
1,
1
] | -0.069326 | 0 | 0.010284 | 216 | 216 | [
"Al",
"Be",
"Cu"
] |
mp-850206 | mp-850206 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58295600
_cell_length_b 5.59124343
_cell_length_c 7.30419999
_cell_angle_alpha 72.89203567
_cell_angle_beta 72.08332483
_cell_angle_gamma 72.54313840
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58295600
_cell_length_b 5.59124343
_cell_length_c 7.30419999
_cell_angle_alpha 72.89203567
_cell_angle_beta 72.08332483
_cell_angle_gamma 72.54313840
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2716090587549314,
2.6000613155749863,
5.333249225359051
],
[
1.2405758063717793,
0.6876122155169608,
3.1344500272510247
],
[
3.2716090587549314,
2.6000613155749863,
1.6811492303590512
],
[
0.9804138816721054,
0.7523225415389911,
6.588236196279416
],
... | [
[
5.312210054958891,
0,
1.7175045938598401
],
[
1.2310080625509712,
5.200122631149973,
1.6447938668582622
],
[
0,
0,
7.30419999
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.709243 | 0.5588 | 0.019538 | 2 | 2 | [
"F",
"O",
"V"
] |
mp-570217 | mp-570217 | Tm(SiOs)2 | # generated using pymatgen
data_Tm(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61613025
_cell_length_b 5.61613025
_cell_length_c 5.61613025
_cell_angle_alpha 136.31648358
_cell_angle_beta 136.31648358
_cell_angle_gamma 63.49142437
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17890000
_cell_length_b 4.17890000
_cell_length_c 9.55182001
_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
],
[
1.2119277584153183,
1.425140787574495,
3.0236426735755457
],
[
2.043824570487165,
2.403392230124999,
-0.51698539939626
],
[
0.5023555792389607,
2.87139976327462,
1.2533286372090284
],
[
2.7533967496635228,
0.9571332544248734,
... | [
[
3.878917334875804,
0,
-1.554736488149129
],
[
-0.6231650059733203,
3.8285330176994936,
-1.5547364876715861
],
[
0,
0,
5.61613025
]
] | [
69,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.713524 | 0 | 0 | 139 | 139 | [
"Os",
"Si",
"Tm"
] |
mp-1206052 | mp-1206052 | Ce2SnPd2 | # generated using pymatgen
data_Ce2SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81036000
_cell_length_b 7.81036000
_cell_length_c 3.81079700
_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_Ce2SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81036000
_cell_length_b 7.81036000
_cell_length_c 3.81079700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9053984999999996,
5.28707480516,
1.3818948051600004
],
[
1.9053984999999996,
2.52328519484,
6.42846519484
],
[
1.9053984999999998,
1.38189480516,
2.52328519484
],
[
1.9053984999999993,
6.428465194839999,
5.2870748051600005
],
[
0,
0,
0
... | [
[
3.810797,
0,
2.3334401741251683e-16
],
[
-4.782466187094261e-16,
7.81036,
4.782466187094261e-16
],
[
0,
0,
7.81036
]
] | [
58,
58,
58,
58,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.830909 | 0 | 0 | 127 | 127 | [
"Ce",
"Pd",
"Sn"
] |
mp-1227412 | mp-1227412 | BeAlSiN3 | # generated using pymatgen
data_BeAlSiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14681784
_cell_length_b 5.14681784
_cell_length_c 5.63305972
_cell_angle_alpha 62.94658872
_cell_angle_beta 62.94658872
_cell_angle_gamma 59.98851049
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BeAlSiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91506600
_cell_length_b 5.14592400
_cell_length_c 5.63305972
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.67844555
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.43252777682179483,
1.9251616235213689,
1.6664252969552962
],
[
0.432527776821793,
1.925161623521368,
-1.1501045630447047
],
[
2.1432619072954004,
0.6088861396182127,
2.3971117318054547
],
[
3.002662090465449,
0.6088861396182127,
5.213641591805455
],... | [
[
5.145923997760849,
0,
3.1509696762566873e-16
],
[
-2.5729619988804244,
3.793399494232286,
-2.340880327487451
],
[
0,
0,
5.63305972
]
] | [
4,
4,
13,
13,
14,
14,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.427226 | 5.0006 | 0.035112 | 9 | 9 | [
"Al",
"Be",
"N",
"Si"
] |
mp-3400 | mp-3400 | Lu(MnGe)6 | # generated using pymatgen
data_Lu(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16034900
_cell_length_b 5.16034847
_cell_length_c 8.12209200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999700
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16034873
_cell_length_b 5.16034873
_cell_length_c 8.12209200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
4.061046
],
[
1.290087507248976,
2.2344965146740274,
6.092681726604002
],
[
2.5801744844979746,
4.46979761176689e-17,
6.092681726604002
],
[
3.8702619917469505,
2.2344965146740274,
6.0926817266040025
],
[
1.290087507248976,
2.2344965146... | [
[
5.160348968995949,
0,
1.46180789046421e-15
],
[
-2.5801739544979974,
4.468993029348055,
3.1598021181352207e-16
],
[
0,
0,
8.122092
]
] | [
71,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.322623 | 0 | 0 | 191 | 191 | [
"Ge",
"Lu",
"Mn"
] |
mp-1523280 | mp-1523280 | BaEuZrNbO6 | # generated using pymatgen
data_BaEuZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89841361
_cell_length_b 5.89841361
_cell_length_c 5.89841361
_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_BaEuZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34161652
_cell_length_b 8.34161652
_cell_length_c 8.34161652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7027253427626268,
1.2040086363656435,
2.949206805000002
],
[
5.108176028287878,
3.612025909096925,
8.847620415
],
[
3.4054506855252518,
2.4080172727312847,
5.89841361
],
[
0,
0,
0
],
[
2.5398534346054853,
3.6321566445348856,
4.399155192... | [
[
5.108176028287878,
0,
2.949206805
],
[
1.7027253427626263,
4.816034545462565,
2.949206805
],
[
0,
0,
5.8984136099999995
]
] | [
56,
63,
40,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.348976 | 0 | 0.060104 | 216 | 216 | [
"Ba",
"Eu",
"Nb",
"O",
"Zr"
] |
mp-1218683 | mp-1218683 | Sr2TaMnO6 | # generated using pymatgen
data_Sr2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68160723
_cell_length_b 5.68160723
_cell_length_c 5.68160723
_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_Sr2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03500600
_cell_length_b 8.03500600
_cell_length_c 8.03500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6401387318351137,
1.1597532193673106,
2.840803615000001
],
[
4.920416195505336,
3.479259658101936,
8.522410845000001
],
[
0,
0,
0
],
[
3.2802774636702243,
2.3195064387346234,
5.681607230000001
],
[
4.937670454964243,
3.491460261969679,
... | [
[
4.920416195505336,
0,
2.8408036150000004
],
[
1.6401387318351122,
4.6390128774692485,
2.8408036150000004
],
[
0,
0,
5.68160723
]
] | [
38,
38,
73,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.080978 | 0 | 0.024455 | 225 | 225 | [
"Mn",
"O",
"Sr",
"Ta"
] |
mp-1207251 | mp-1207251 | Rb3Bi2 | # generated using pymatgen
data_Rb3Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13414056
_cell_length_b 7.13414056
_cell_length_c 9.93833568
_cell_angle_alpha 78.80141104
_cell_angle_beta 78.80141104
_cell_angle_gamma 91.92147410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91861200
_cell_length_b 10.25694800
_cell_length_c 9.93833568
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22310726
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.250067354913,
1.7123495262035944,
4.403308692618997
],
[
4.230084338216245,
5.266748129443327,
2.7639813588544753
],
[
4.939097022100684,
4.608423805781464,
7.733149198854473
],
[
1.541054671028561,
2.3706738498654585,
-0.5658591473810032
],
[
... | [
[
6.998306085117534,
0,
-1.3855228142632638
],
[
-0.5181543919882888,
6.979097655646921,
-1.3855228142632638
],
[
0,
0,
9.93833568
]
] | [
37,
37,
37,
37,
37,
37,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.304667 | 0 | 0.027855 | 15 | 15 | [
"Bi",
"Rb"
] |
mp-1228991 | mp-1228991 | As3Pd4Pb | # generated using pymatgen
data_As3Pd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93571561
_cell_length_b 7.12971981
_cell_length_c 6.27724638
_cell_angle_alpha 63.88628315
_cell_angle_beta 89.98697256
_cell_angle_gamma 106.01611089
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_As3Pd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93571561
_cell_length_b 6.27724638
_cell_length_c 12.18397199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3717250571474269,
0.3280314759969935,
4.777708099593927
],
[
0.23325911770589397,
2.7761111018056996,
0.8161978839733872
],
[
1.4806671887445808,
5.105416380985232,
-1.967905156366418
],
[
2.1880447572804966,
4.585850459430345,
0.4981517816575195
],
... | [
[
3.782947471109806,
0,
-1.0858940066238498
],
[
-0.7945906588849274,
5.580190116475173,
-2.7629560372956936
],
[
0,
0,
7.12971981
]
] | [
33,
33,
33,
46,
46,
46,
46,
82
] | [
1,
1,
1
] | -0.338115 | 0 | 0.003382 | 44 | 44 | [
"As",
"Pb",
"Pd"
] |
mp-1217128 | mp-1217128 | Ti4WC5 | # generated using pymatgen
data_Ti4WC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70632823
_cell_length_b 12.70632823
_cell_length_c 12.70632795
_cell_angle_alpha 13.86004929
_cell_angle_beta 13.86004929
_cell_angle_gamma 13.86004788
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4WC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06621614
_cell_length_b 3.06621614
_cell_length_c 37.74721086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.451311814652653,
0.2631312756212085,
8.993203954391618
],
[
3.1791048092081104,
1.8535342453294037,
11.963208688851672
],
[
1.364135017368624,
0.7953405507808934,
1.4830399664149272
],
[
4.091928011924081,
2.385743520489088,
4.453044700874976
],
[
... | [
[
3.0438153017448055,
0,
0.3699603526332983
],
[
1.4994245248319285,
2.648874796110297,
0.3699603526332983
],
[
0,
0,
12.70632795
]
] | [
22,
22,
22,
22,
74,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.653887 | 0 | 0.018645 | 166 | 166 | [
"C",
"Ti",
"W"
] |
mp-1217085 | mp-1217085 | TiMn(Ni2Sn)2 | # generated using pymatgen
data_TiMn(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42571642
_cell_length_b 7.42571642
_cell_length_c 7.42571662
_cell_angle_alpha 33.73206438
_cell_angle_beta 33.73206438
_cell_angle_gamma 33.73205701
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TiMn(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30891849
_cell_length_b 4.30891849
_cell_length_c 20.98978438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.997925863317416,
1.8370110977620548,
4.963026249074844
],
[
0,
0,
0
],
[
3.735205770883068,
2.2887872370346773,
2.5311703177966214
],
[
0.7614731692826239,
0.46660081883156196,
4.91406124430501
],
[
5.234378557352209,
3.207421376692548,
... | [
[
4.123574037140736,
0,
1.2501679390748432
],
[
1.872277689494096,
3.6740221955241097,
1.2501679390748432
],
[
0,
0,
7.42571662
]
] | [
22,
25,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.290963 | 0 | 0.042377 | 166 | 166 | [
"Mn",
"Ni",
"Sn",
"Ti"
] |
mp-1184008 | mp-1184008 | Cu3As | # generated using pymatgen
data_Cu3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73670300
_cell_length_b 3.73670300
_cell_length_c 3.73670300
_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_Cu3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73670300
_cell_length_b 3.73670300
_cell_length_c 3.73670300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.144035342078578e-16,
1.8683515,
1.8683515000000002
],
[
1.8683515,
0,
1.8683515000000002
],
[
1.8683514999999997,
1.8683515,
2.288070684157156e-16
],
[
0,
0,
0
]
] | [
[
3.736703,
0,
2.288070684157156e-16
],
[
-2.288070684157156e-16,
3.736703,
2.288070684157156e-16
],
[
0,
0,
3.736703
]
] | [
29,
29,
29,
33
] | [
1,
1,
1
] | 0.04256 | 0 | 0.04256 | 221 | 221 | [
"As",
"Cu"
] |
mp-768844 | mp-768844 | Li2Mn3CrO8 | # generated using pymatgen
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91737332
_cell_length_b 5.91737332
_cell_length_c 5.91737298
_cell_angle_alpha 60.18455552
_cell_angle_beta 60.18455552
_cell_angle_gamma 60.18455013
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93387215
_cell_length_b 5.93387215
_cell_length_c 14.47429559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.005056969490932,
4.252156454803572,
10.362484418487462
],
[
0.834026191480461,
0.5905705593796435,
1.4392175557594054
],
[
2.567049623600712,
2.4548662609386713e-17,
4.429768738561717
],
[
3.4195415804856966,
2.4213635070916073,
2.942164497123434
],
... | [
[
5.134099247201424,
0,
2.9421644971234335
],
[
1.7049839137699692,
4.842727014183215,
2.942164497123434
],
[
0,
0,
5.91737298
]
] | [
3,
3,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.130279 | 0 | 0.021727 | 166 | 166 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-1206126 | mp-1206126 | Nd(PPd)2 | # generated using pymatgen
data_Nd(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80294775
_cell_length_b 5.80294775
_cell_length_c 5.80294775
_cell_angle_alpha 137.93883231
_cell_angle_beta 137.93883231
_cell_angle_gamma 60.99669262
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16496400
_cell_length_b 4.16496400
_cell_length_c 10.00014800
_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
],
[
1.2829080888164508,
1.4889076851452903,
3.336765034216316
],
[
2.0299597970878773,
2.355915259064627,
-0.5231471697132403
],
[
2.7719827651095206,
0.9612057360524796,
1.4068089322524582
],
[
0.540885120794807,
2.8836172081574376,... | [
[
3.8875315872668774,
0,
-1.4946649427466216
],
[
-0.57466370136255,
3.8448229442099175,
-1.4946649427503025
],
[
0,
0,
5.80294775
]
] | [
60,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.961916 | 0 | 0 | 139 | 139 | [
"Nd",
"P",
"Pd"
] |
mp-1239219 | mp-1239219 | TaCr3(CuS4)2 | # generated using pymatgen
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97705019
_cell_length_b 6.97705019
_cell_length_c 6.98017269
_cell_angle_alpha 61.19790034
_cell_angle_beta 61.19790034
_cell_angle_gamma 61.44879862
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.99543001
_cell_length_b 7.12927600
_cell_length_c 6.98017269
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.08720358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.447237321451369,
3.715935347595406,
10.341616305998198
],
[
2.5454868232310655,
0.6720455875804143,
8.637133875353873
],
[
6.619614894718072,
3.595771439540011,
5.065926046642522
],
[
3.5370746222772995,
3.5907496469879994,
6.851529960998198
],
[
... | [
[
6.113912509207505,
0,
3.3614436159981977
],
[
1.9572798887508025,
5.792148272216074,
3.3614436159981973
],
[
0,
0,
6.98017269
]
] | [
73,
24,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.995685 | 0 | 0.002841 | 5 | 5 | [
"Cr",
"Cu",
"S",
"Ta"
] |
mp-1218855 | mp-1218855 | Sr2AlGa3 | # generated using pymatgen
data_Sr2AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40318966
_cell_length_b 4.40318966
_cell_length_c 9.51733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999483
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40318966
_cell_length_b 4.40318966
_cell_length_c 9.51733100
_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,
2.3778670810260003
],
[
0,
0,
7.139463918974
],
[
2.201595002042574,
1.2710913346373776,
4.758665500000001
],
[
2.201595002042574,
1.2710913346373776,
9.214206767819346e-16
],
[
-7.326881693195369e-16,
2.542182669274755,
4.758665500... | [
[
4.403190004085149,
0,
1.2473222120939588e-15
],
[
-2.2015950020425756,
3.8132740039121327,
2.696176061578861e-16
],
[
0,
0,
9.517331
]
] | [
38,
38,
13,
31,
31,
31
] | [
1,
1,
1
] | -0.433551 | 0 | 0.006924 | 187 | 187 | [
"Al",
"Ga",
"Sr"
] |
mp-998420 | mp-998420 | KCrCl3 | # generated using pymatgen
data_KCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97792000
_cell_length_b 4.97792000
_cell_length_c 4.97061600
_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_KCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97792000
_cell_length_b 4.97792000
_cell_length_c 4.97061600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.954501262928,
0,
3.033757056508147e-16
],
[
2.4110967031199997,
2.48896,
2.4889600000000005
],
[
2.4125630348399993,
2.48896,
3.001317247781913e-16
],
[
4.896265525872,
2.48896,
2.4889600000000005
],
[
2.412563034839999,
4.97792,
2.4889... | [
[
4.970616,
0,
3.0436244870953097e-16
],
[
-3.048096897205796e-16,
4.97792,
3.048096897205796e-16
],
[
0,
0,
4.97792
]
] | [
19,
24,
17,
17,
17
] | [
1,
1,
1
] | -1.730836 | 0 | 0.022692 | 99 | 99 | [
"Cl",
"Cr",
"K"
] |
mp-1228828 | mp-1228828 | AsHPbO4 | # generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88009700
_cell_length_b 4.98869000
_cell_length_c 5.95498497
_cell_angle_alpha 84.52108128
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98869000
_cell_length_b 6.88009700
_cell_length_c 5.95498497
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.47891872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3152518992227042,
1.5265394322897836,
1.4156212383320006
],
[
2.0309623989308956,
4.490428933984358,
5.464475761668001
],
[
2.582845177583283,
0.06822873632900911,
3.269821140026001
],
[
2.298555677291474,
3.032118238023583,
3.6102758599740006
],
[... | [
[
4.98869,
0,
3.054691620219205e-16
],
[
-0.5685790005836177,
5.927779003389148,
3.6463766412405484e-16
],
[
0,
0,
6.880097
]
] | [
33,
33,
1,
1,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.648188 | 3.1449 | 0 | 7 | 7 | [
"As",
"H",
"O",
"Pb"
] |
mp-759541 | mp-759541 | Ba(PdO2)2 | # generated using pymatgen
data_Ba(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90436600
_cell_length_b 6.90436600
_cell_length_c 6.90436600
_cell_angle_alpha 124.99145686
_cell_angle_beta 124.99145686
_cell_angle_gamma 81.55218356
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37707600
_cell_length_b 6.37707600
_cell_length_c 10.45690599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.858896096771394,
1.3611279011213677,
0.5071552992452095
],
[
0,
0,
0
],
[
3.990924294927004,
3.402819752803419,
-2.691450051094508
],
[
1.1627663214262633,
3.4028197528034196,
2.233246799301726
],
[
1.929448048385697,
0.6805639505606839,
... | [
[
5.656315947001481,
0,
-2.9450277007924686
],
[
-1.5333634539188674,
5.444511604485472,
-2.9450277006417567
],
[
0,
0,
6.904366
]
] | [
56,
56,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.518478 | 0 | 0 | 88 | 88 | [
"Ba",
"Pd",
"O"
] |
mp-1638841 | mp-1638841 | CaLaVCrO6 | # generated using pymatgen
data_CaLaVCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45520451
_cell_length_b 5.52810852
_cell_length_c 7.81994610
_cell_angle_alpha 90.03894040
_cell_angle_beta 90.35038841
_cell_angle_gamma 90.03047964
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLaVCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45520451
_cell_length_b 5.52810852
_cell_length_c 9.50731588
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.66381286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7787953261468896,
2.531375223949449,
1.936194704759004
],
[
0.048429475327757765,
0.23229656108313818,
5.861678425144282
],
[
5.428603026272298,
5.344424055782317,
1.9331403073578206
],
[
2.6981746147605032,
2.9490070818335505,
5.859192034883581
],
... | [
[
5.455102502081172,
0,
-0.03336072109642174
],
[
0.0029638198003351652,
5.528106448755103,
0.0037571133907133908
],
[
0,
0,
7.8199461
]
] | [
20,
20,
57,
57,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.060738 | 1.2528 | 0.009411 | 7 | 7 | [
"Ca",
"Cr",
"La",
"O",
"V"
] |
mp-1025283 | mp-1025283 | PrIn5Rh | # generated using pymatgen
data_PrIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71693900
_cell_length_b 4.71693900
_cell_length_c 7.65189500
_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_PrIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71693900
_cell_length_b 4.71693900
_cell_length_c 7.65189500
_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
],
[
-1.4441460620308294e-16,
2.3584695,
2.32885424325
],
[
-1.4441460620308294e-16,
2.3584695,
5.32304075675
],
[
2.3584695,
0,
2.32885424325
],
[
2.3584695,
0,
5.32304075675
],
[
2.3584695,
2.3584695,
2.888292124... | [
[
4.716939,
0,
2.888292124061659e-16
],
[
-2.888292124061659e-16,
4.716939,
2.888292124061659e-16
],
[
0,
0,
7.651895
]
] | [
59,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.444473 | 0 | 0 | 123 | 123 | [
"In",
"Pr",
"Rh"
] |
mp-2156 | mp-2156 | TiS2 | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41699794
_cell_length_b 3.41699794
_cell_length_c 6.41899200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999878
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41699794
_cell_length_b 3.41699794
_cell_length_c 6.41899200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.7084990015052222,
0.9864023341765155,
5.000632270704001
],
[
3.916497495570606e-16,
1.972804668353031,
1.4183597292960013
]
] | [
[
3.4169980030104443,
0,
9.67956754962057e-16
],
[
-1.7084990015052217,
2.959207002529546,
2.0923077949570497e-16
],
[
0,
0,
6.418992
]
] | [
22,
16,
16
] | [
1,
1,
1
] | -1.608146 | 0 | 0 | 164 | 164 | [
"Ti",
"S"
] |
mp-11359 | mp-11359 | Ga2Cu | # generated using pymatgen
data_Ga2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83953700
_cell_length_b 2.83953700
_cell_length_c 5.89699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Ga2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83953700
_cell_length_b 2.83953700
_cell_length_c 5.89699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
1.4197685,
1.4197685,
1.6772336897800002
],
[
1.4197685,
1.4197685,
4.21975631022
],
[
0,
0,
0
]
] | [
[
2.839537,
0,
1.738714949055239e-16
],
[
-1.738714949055239e-16,
2.839537,
1.738714949055239e-16
],
[
0,
0,
5.89699
]
] | [
31,
31,
29
] | [
1,
1,
1
] | -0.084178 | 0 | 0 | 123 | 123 | [
"Ga",
"Cu"
] |
mp-980191 | mp-980191 | BaSrYb2 | # generated using pymatgen
data_BaSrYb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53101218
_cell_length_b 6.53101218
_cell_length_c 6.53101218
_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_BaSrYb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23624600
_cell_length_b 9.23624600
_cell_length_c 9.23624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7706816402037253,
2.6662745574836673,
6.531012180000002
],
[
0,
0,
0
],
[
5.656022460305586,
3.9994118362255007,
9.796518270000002
],
[
1.8853408201018624,
1.3331372787418347,
3.265506090000003
]
] | [
[
5.656022460305587,
0,
3.265506090000001
],
[
1.885340820101861,
5.3325491149673345,
3.265506090000001
],
[
0,
0,
6.53101218
]
] | [
56,
38,
70,
70
] | [
1,
1,
1
] | 0.031995 | 0 | 0.033883 | 225 | 225 | [
"Ba",
"Sr",
"Yb"
] |
mp-625359 | mp-625359 | NdHO2 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85262900
_cell_length_b 4.35718200
_cell_length_c 6.29332410
_cell_angle_alpha 73.52058090
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35718200
_cell_length_b 3.85262900
_cell_length_c 6.29332410
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.47941910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.934582182961,
2.80130933882108,
1.1062730946626047
],
[
1.0082676829609998,
1.3768869995397741,
3.95104520469083
],
[
1.5229095700389996,
3.9918905636333433,
-1.002684243456035
],
[
3.4492240700389996,
0.18630577472751056,
6.060002542809471
],
[
... | [
[
3.852629,
0,
2.359054886576134e-16
],
[
-2.5584073859914055e-16,
4.178196338360854,
-1.2360058006465653
],
[
0,
0,
6.2933241
]
] | [
60,
60,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.890014 | 4.1681 | 0 | 4 | 4 | [
"H",
"Nd",
"O"
] |
mp-1179251 | mp-1179251 | Sr2CaMoO6 | # generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89186300
_cell_length_b 5.95305900
_cell_length_c 8.35322900
_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_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89186300
_cell_length_b 5.95305900
_cell_length_c 8.35322900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.8930348102773383e-16,
3.091560459057,
2.1246939155240008
],
[
2.9459314999999995,
5.892748559270999,
2.076512490652001
],
[
-1.8930348102773383e-16,
3.091560459057,
6.228535084476
],
[
2.9459314999999995,
5.892748559270999,
6.276716509348001
],
[
... | [
[
5.891863,
0,
3.607725581982361e-16
],
[
-3.6451973247426716e-16,
5.953059,
3.6451973247426716e-16
],
[
0,
0,
8.353229
]
] | [
38,
38,
38,
38,
20,
20,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.848483 | 2.1629 | 0.071598 | 25 | 25 | [
"Ca",
"Mo",
"O",
"Sr"
] |
mp-10381 | mp-10381 | K2CuSb | # generated using pymatgen
data_K2CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63151837
_cell_length_b 6.63151837
_cell_length_c 6.25840300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.19837399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96354601
_cell_length_b 10.60613401
_cell_length_c 6.25840300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5646007499999999,
2.0645636797900284,
5.933577816683148
],
[
4.69380225,
4.303694040200434,
-1.1520133659550142
],
[
4.69380225,
0.09429479205989878,
4.454214372836823
],
[
1.5646007499999997,
6.2739629279305635,
0.32735007789131126
],
[
3.1292... | [
[
6.258403,
0,
3.832166600862097e-16
],
[
-3.899433216465871e-16,
6.368257719990463,
-1.8499539192718673
],
[
0,
0,
6.63151837
]
] | [
19,
19,
19,
19,
29,
29,
51,
51
] | [
1,
1,
1
] | -0.360942 | 1.5353 | 0 | 63 | 63 | [
"K",
"Cu",
"Sb"
] |
mp-1226329 | mp-1226329 | Cr3Fe3SiAs2 | # generated using pymatgen
data_Cr3Fe3SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02513527
_cell_length_b 6.02513527
_cell_length_c 3.61118400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999204
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cr3Fe3SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02513527
_cell_length_b 6.02513527
_cell_length_c 3.61118400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8055920000000012,
3.0813334479269074,
4.2461262889869635
],
[
1.805592000000001,
2.1365871756612784,
1.2335587852388668
],
[
1.805592000000002,
5.217920623588186,
0.5454487459414908
],
[
3.6111840000000006,
1.2669163453278354,
-0.7314546103560468
],
... | [
[
3.611184,
0,
2.211212463366068e-16
],
[
1.9977167572955117e-15,
5.217920623588186,
-3.012568359916339
],
[
0,
0,
6.02513527
]
] | [
24,
24,
24,
26,
26,
26,
14,
33,
33
] | [
1,
1,
1
] | -0.174521 | 0 | 0.05931 | 189 | 189 | [
"As",
"Cr",
"Fe",
"Si"
] |
mp-1095607 | mp-1095607 | YGePt | # generated using pymatgen
data_YGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39278900
_cell_length_b 7.09122900
_cell_length_c 7.69359900
_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_YGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39278900
_cell_length_b 7.09122900
_cell_length_c 7.69359900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.0981972499999997,
3.534233077455,
5.401491211524
],
[
1.0981972499999995,
7.079847577455,
6.138907288476
],
[
3.2945917499999995,
3.556995922545,
2.2921077884760006
],
[
3.2945917499999995,
0.011381422545,
1.5546917115240002
],
[
1.098197249999... | [
[
4.392789,
0,
2.689807494089851e-16
],
[
-4.342125448435443e-16,
7.091229,
4.342125448435443e-16
],
[
0,
0,
7.693599
]
] | [
39,
39,
39,
39,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.136575 | 0 | 0 | 62 | 62 | [
"Ge",
"Pt",
"Y"
] |
mp-1189397 | mp-1189397 | Pr(FeAs3)4 | # generated using pymatgen
data_Pr(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25921719
_cell_length_b 7.25921719
_cell_length_c 7.25921719
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Pr(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38222200
_cell_length_b 8.38222200
_cell_length_c 8.38222200
_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
],
[
1.7110139007168772,
2.963563007841266,
1.2098695313984575
],
[
3.4220278014337535,
5.927126015682531,
-1.209869532203086
],
[
5.1330417021506305,
2.9635630078412656,
3.6296085941953717
],
[
3.4220278014337535,
4.2279390326541123e... | [
[
6.844055602867508,
0,
-2.419739064406171
],
[
-3.4220278014337544,
5.927126015682531,
-2.419739062796915
],
[
0,
0,
7.25921719
]
] | [
59,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.374435 | 0 | 0 | 204 | 204 | [
"As",
"Fe",
"Pr"
] |
mp-19712 | mp-19712 | PrAgPb | # generated using pymatgen
data_PrAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92305192
_cell_length_b 4.92305192
_cell_length_c 7.78263100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999888
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92305192
_cell_length_b 4.92305192
_cell_length_c 7.78263100
_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,
0.05294523869300003
],
[
0,
0,
3.944260738693
],
[
-2.5620439115956213e-16,
2.8423253352074576,
5.443195469293001
],
[
2.4615260016706664,
1.4211626676037283,
1.5518799692930019
],
[
2.4615260016706664,
1.4211626676037283,
6.1217708... | [
[
4.923052003341332,
0,
1.3945871310037064e-15
],
[
-2.4615260016706664,
4.263488002811186,
3.014499887932116e-16
],
[
0,
0,
7.782631
]
] | [
59,
59,
47,
47,
82,
82
] | [
1,
1,
1
] | -0.46136 | 0 | 0 | 186 | 186 | [
"Ag",
"Pb",
"Pr"
] |
mp-28658 | mp-28658 | Na2CdCl4 | # generated using pymatgen
data_Na2CdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99824000
_cell_length_b 7.09750200
_cell_length_c 12.14078300
_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_Na2CdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99824000
_cell_length_b 7.09750200
_cell_length_c 12.14078300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.99912,
0.6301091300580001,
8.314408844239
],
[
1.9991199999999996,
6.467392869942,
3.8263741557610005
],
[
1.9991199999999998,
2.9186418699420003,
2.2440173442390003
],
[
1.9991199999999998,
4.178860130058001,
9.896765655761001
],
[
-2.17298327... | [
[
3.99824,
0,
2.448215909111457e-16
],
[
-4.345966553120969e-16,
7.097502,
4.345966553120969e-16
],
[
0,
0,
12.140783
]
] | [
11,
11,
11,
11,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.844462 | 3.6404 | 0.00828 | 55 | 55 | [
"Cd",
"Cl",
"Na"
] |
mp-1188267 | mp-1188267 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13244216
_cell_length_b 8.13244216
_cell_length_c 8.13244216
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50101000
_cell_length_b 11.50101000
_cell_length_c 11.50101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.34763383512253,
4.263595492893426,
4.066221080000002
],
[
1.1203002566558122,
0.7921719084463533,
1.94041696426032
],
[
1.1203002566558122,
0.7921719084463533,
6.192025195739681
],
[
4.802300992055968,
0.7921719084463541,
4.066221080000002
],
[
... | [
[
7.042901505367592,
0,
4.066221080000001
],
[
2.3476338351225285,
6.640111218232489,
4.066221080000002
],
[
0,
0,
8.132442159999998
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.570023 | 2.5954 | 0.071704 | 227 | 227 | [
"Bi",
"O"
] |
mp-755529 | mp-755529 | SbPHO5 | # generated using pymatgen
data_SbPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22904700
_cell_length_b 5.64916235
_cell_length_c 7.70865302
_cell_angle_alpha 109.09856826
_cell_angle_beta 105.92804376
_cell_angle_gamma 94.84799401
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22904700
_cell_length_b 5.64916235
_cell_length_c 7.70865302
_cell_angle_alpha 109.09856826
_cell_angle_beta 105.92804376
_cell_angle_gamma 94.84799401
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.002150427474609,
2.6195418946733433,
2.212636225221592
],
[
0,
0,
0
],
[
1.9961097958701666,
4.585209458849695,
-0.7259504116463071
],
[
2.0081910590790506,
0.653874330496992,
5.151222862089491
],
[
4.456784821477846,
1.3965563703071995,
... | [
[
5.028288739134245,
0,
-1.4350069282427667
],
[
-1.0239878841850274,
5.239083789346687,
-1.8483736413140492
],
[
0,
0,
7.70865302
]
] | [
51,
51,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.081561 | 2.0954 | 0.029632 | 2 | 2 | [
"H",
"O",
"P",
"Sb"
] |
mp-1220468 | mp-1220468 | Nb6SnTe8 | # generated using pymatgen
data_Nb6SnTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73417008
_cell_length_b 10.73417008
_cell_length_c 3.67139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000049
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb6SnTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73417008
_cell_length_b 10.73417008
_cell_length_c 3.67139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9189525883900026,
5.704269342034403,
2.1880318095505977
],
[
0.9189525883900036,
8.338820340661018,
-0.6669729536913066
],
[
0.9189525883900022,
4.549038181150411,
-1.5210586968573112
],
[
2.7524374116100017,
3.5917945898885124,
3.179053309950394
],
... | [
[
3.67139,
0,
2.2480780059608006e-16
],
[
3.559061939298386e-15,
9.296063931922916,
-5.367084960499011
],
[
0,
0,
10.73417008
]
] | [
41,
41,
41,
41,
41,
41,
50,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.59647 | 0 | 0.061703 | 147 | 147 | [
"Nb",
"Sn",
"Te"
] |
mp-971985 | mp-971985 | TbAlCu2 | # generated using pymatgen
data_TbAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57180455
_cell_length_b 4.57180455
_cell_length_c 4.57180455
_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_TbAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46550800
_cell_length_b 6.46550800
_cell_length_c 6.46550800
_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
],
[
2.6395325876248568,
1.8664313918724094,
4.5718045499999995
],
[
1.3197662938124277,
0.9332156959362046,
2.2859022749999998
],
[
3.959298881437284,
2.7996470878086153,
6.857706825000001
]
] | [
[
3.959298881437284,
0,
2.2859022750000006
],
[
1.3197662938124282,
3.7328627837448214,
2.2859022750000006
],
[
0,
0,
4.57180455
]
] | [
65,
13,
29,
29
] | [
1,
1,
1
] | -0.346615 | 0 | 0.011874 | 225 | 225 | [
"Tb",
"Al",
"Cu"
] |
mp-1217841 | mp-1217841 | Tb(CuSe)3 | # generated using pymatgen
data_Tb(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73699964
_cell_length_b 7.73699964
_cell_length_c 7.73699950
_cell_angle_alpha 53.75852111
_cell_angle_beta 53.75852111
_cell_angle_gamma 53.75851431
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99597838
_cell_length_b 6.99597838
_cell_length_c 19.79695226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.134347587204272,
4.829354235463115,
9.135807945363801
],
[
1.4242540087931175,
0.9641003673659986,
4.927121466033437
],
[
4.0111796546882035,
4.178587066836528,
10.212663152488878
],
[
4.575020400708721,
0.18555276401941073,
9.128405091605302
],
[
... | [
[
6.2401419388422426,
0,
3.1629649556986204
],
[
2.3184596571551466,
5.793454602829115,
3.1629649556986204
],
[
0,
0,
7.7369995
]
] | [
65,
65,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.935801 | 1.2119 | 0.010045 | 148 | 148 | [
"Cu",
"Se",
"Tb"
] |
mp-867188 | mp-867188 | RbNpCuS3 | # generated using pymatgen
data_RbNpCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56607941
_cell_length_b 7.56607941
_cell_length_c 10.26608600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.25563410
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbNpCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01135400
_cell_length_b 14.59079400
_cell_length_c 10.26608600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4986257678718707e-16,
3.769633766186514,
7.6995645
],
[
2.0056770004777427,
3.5257632352233843,
2.566521500000001
],
[
0,
0,
5.133043
],
[
0,
0,
0
],
[
2.0056770004777427,
0.5094375726084532,
7.6995645
],
[
3.99094212070467e-16,... | [
[
4.011354000955485,
0,
1.1363241062324576e-15
],
[
-2.0056770004777422,
7.295397001409899,
4.632887465775597e-16
],
[
0,
0,
10.266086
]
] | [
37,
37,
93,
93,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.423027 | 0 | 0 | 63 | 63 | [
"Cu",
"Np",
"Rb",
"S"
] |
mp-780486 | mp-780486 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49334400
_cell_length_b 4.73215600
_cell_length_c 4.77165261
_cell_angle_alpha 85.51330380
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73215600
_cell_length_b 9.49334400
_cell_length_c 4.77165261
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.48669620
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08476367502183552,
0.028870415059855804,
9.493344
],
[
4.309608675315247,
4.6372146837606385,
3.2194492706880005
],
[
4.309608675315247,
4.6372146837606385,
6.273894729312
],
[
2.2620093805709884,
2.417565458420549,
7.991098258752
],
[
2.262009... | [
[
4.732156000000001,
0,
2.8976098492329715e-16
],
[
-0.37327499986228446,
4.757029998328539,
2.921794547739807e-16
],
[
0,
0,
9.493344
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.433127 | 0 | 0.050825 | 6 | 6 | [
"F",
"Mn",
"O"
] |
mp-1205578 | mp-1205578 | NdSiOs2C | # generated using pymatgen
data_NdSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91668541
_cell_length_b 5.91668541
_cell_length_c 7.21446100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.72261595
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97705000
_cell_length_b 11.14503200
_cell_length_c 7.21446100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-3.379824861066318e-16,
5.026543172080715,
5.410845750000001
],
[
1.9885249996915124,
0.5459728275830578,
1.8036152500000016
],
[
1.9885249996915122,
2.557784843845672,
5.410845750000001
],
[
-3.161594541953087e-16,
3.014731155818101,
1.8036152500000013
... | [
[
3.9770499993830244,
0,
1.12660657346977e-15
],
[
-1.9885249996915126,
5.572515999663773,
3.622924924459173e-16
],
[
0,
0,
7.214461
]
] | [
60,
60,
14,
14,
76,
76,
76,
76,
6,
6
] | [
1,
1,
1
] | -0.474951 | 0 | 0 | 63 | 63 | [
"C",
"Nd",
"Os",
"Si"
] |
mp-998981 | mp-998981 | TiAl3 | # generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97597700
_cell_length_b 3.97597700
_cell_length_c 3.97597700
_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_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97597700
_cell_length_b 3.97597700
_cell_length_c 3.97597700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.9879884999999997,
1.9879885,
2.434583753266748e-16
],
[
1.9879885,
0,
1.9879885000000002
],
[
-1.217291876633374e-16,
1.9879885,
1.9879885000000002
]
] | [
[
3.975977,
0,
2.434583753266748e-16
],
[
-2.434583753266748e-16,
3.975977,
2.434583753266748e-16
],
[
0,
0,
3.975977
]
] | [
22,
13,
13,
13
] | [
1,
1,
1
] | -0.373044 | 0 | 0.024496 | 221 | 221 | [
"Ti",
"Al"
] |
mp-1187615 | mp-1187615 | YbHoCd2 | # generated using pymatgen
data_YbHoCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30790978
_cell_length_b 5.30790978
_cell_length_c 5.30790978
_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_YbHoCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50651800
_cell_length_b 7.50651800
_cell_length_c 7.50651800
_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
],
[
3.0645231403172466,
2.166945093621419,
5.30790978
],
[
1.5322615701586237,
1.0834725468107105,
2.6539548900000014
],
[
4.59678471047587,
3.2504176404321288,
7.961864670000001
]
] | [
[
4.596784710475871,
0,
2.6539548900000005
],
[
1.5322615701586226,
4.333890187242838,
2.6539548900000005
],
[
0,
0,
5.307909779999999
]
] | [
70,
67,
48,
48
] | [
1,
1,
1
] | -0.354865 | 0 | 0.00226 | 225 | 225 | [
"Cd",
"Ho",
"Yb"
] |
mp-1222419 | mp-1222419 | Li4Mg | # generated using pymatgen
data_Li4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49980318
_cell_length_b 12.49980318
_cell_length_c 12.49980272
_cell_angle_alpha 14.28238337
_cell_angle_beta 14.28238337
_cell_angle_gamma 14.28238048
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10782228
_cell_length_b 3.10782228
_cell_length_c 37.11104959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.758470993453356,
1.6092698113011785,
2.982345592623532
],
[
0.920136056809829,
0.5367999815941521,
5.155562122291165
],
[
3.6812344328127593,
2.1476025867618618,
8.116936762365356
],
[
1.8428994961692324,
1.0751327570548352,
10.29015329203299
],
[
... | [
[
3.083714688457269,
0,
0.3863480823282601
],
[
1.517655801165319,
2.6844025683560138,
0.38634808232826007
],
[
0,
0,
12.49980272
]
] | [
3,
3,
3,
3,
12
] | [
1,
1,
1
] | -0.011345 | 0 | 0.015729 | 166 | 166 | [
"Li",
"Mg"
] |
mp-1215343 | mp-1215343 | ZrO2F5 | # generated using pymatgen
data_ZrO2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90487631
_cell_length_b 5.82237382
_cell_length_c 7.15653800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.01285516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrO2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82237382
_cell_length_b 7.15653800
_cell_length_c 5.90487631
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.01285516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.345166898312088,
1.0916625719032278,
3.5809076830490503e-16
],
[
-0.34876016602169907,
4.523798979118246,
7.156538
],
[
1.9982033661451943,
2.807730775510737,
2.9875039446380005
],
[
1.9982033661451943,
2.807730775510737,
4.169034055362
],
[
5.... | [
[
5.822373819999999,
0,
3.565175731051173e-16
],
[
-1.8259670877096104,
5.615461551021474,
3.615693936201267e-16
],
[
0,
0,
7.156538
]
] | [
40,
40,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.581608 | 0.3148 | 0.013259 | 10 | 10 | [
"F",
"O",
"Zr"
] |
mp-7609 | mp-7609 | SbOF | # generated using pymatgen
data_SbOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15738500
_cell_length_b 5.82045400
_cell_length_c 8.92841100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | # generated using pymatgen
data_SbOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15738500
_cell_length_b 5.82045400
_cell_length_c 8.92841100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | [
[
1.03934625,
1.717546129952,
5.082203324187001
],
[
3.1180387499999993,
4.102907870048,
3.846207675813001
],
[
3.1180387499999993,
4.627773129952,
8.310413175813002
],
[
1.03934625,
1.192680870048,
0.6179978241870002
],
[
1.0393462499999997,
3... | [
[
4.157385,
0,
2.5456641165366093e-16
],
[
-3.5640001803422043e-16,
5.820454,
3.5640001803422043e-16
],
[
0,
0,
8.928411
]
] | [
51,
51,
51,
51,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.200382 | 3.3541 | 0.000911 | 62 | 62 | [
"F",
"O",
"Sb"
] |
mp-29056 | mp-29056 | La3InC | # generated using pymatgen
data_La3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25005100
_cell_length_b 5.25005100
_cell_length_c 5.25005100
_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_La3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25005100
_cell_length_b 5.25005100
_cell_length_c 5.25005100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6250255,
0,
2.6250255
],
[
2.6250255,
2.6250255,
3.21472907625518e-16
],
[
-1.60736453812759e-16,
2.6250255,
2.6250255
],
[
0,
0,
0
],
[
2.6250255,
2.6250255,
2.6250255000000005
]
] | [
[
5.250051,
0,
3.21472907625518e-16
],
[
-3.21472907625518e-16,
5.250051,
3.21472907625518e-16
],
[
0,
0,
5.250051
]
] | [
57,
57,
57,
49,
6
] | [
1,
1,
1
] | -0.32045 | 0 | 0 | 221 | 221 | [
"La",
"In",
"C"
] |
mp-1187447 | mp-1187447 | ThPa3 | # generated using pymatgen
data_ThPa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73658200
_cell_length_b 4.73658200
_cell_length_c 4.73658200
_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_ThPa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73658200
_cell_length_b 4.73658200
_cell_length_c 4.73658200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
-1.4501599962997423e-16,
2.368291,
2.368291
],
[
2.368291,
0,
2.368291
],
[
2.368291,
2.368291,
2.9003199925994847e-16
]
] | [
[
4.736582,
0,
2.9003199925994847e-16
],
[
-2.9003199925994847e-16,
4.736582,
2.9003199925994847e-16
],
[
0,
0,
4.736582
]
] | [
90,
91,
91,
91
] | [
1,
1,
1
] | 0.076775 | 0 | 0.076775 | 221 | 221 | [
"Pa",
"Th"
] |
mp-997022 | mp-997022 | AgAsO2 | # generated using pymatgen
data_AgAsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27788010
_cell_length_b 5.27788010
_cell_length_c 6.91504916
_cell_angle_alpha 70.98095751
_cell_angle_beta 70.98095751
_cell_angle_gamma 51.64455619
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgAsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50176199
_cell_length_b 4.59789000
_cell_length_c 6.91504916
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.22500440
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08804959344588152,
3.3949718448497035,
-0.1305221356250794
],
[
2.386994592032885,
1.0336373970622506,
5.325603148856127
],
[
0.3479683149861286,
2.963713876872318,
3.4666252943924816
],
[
2.6469133135731315,
1.4648953650396364,
1.728455718838566
],
... | [
[
4.597889997174006,
0,
2.8153956339353897e-16
],
[
-2.298944998587004,
4.428609241911955,
-1.7199681467689534
],
[
0,
0,
6.91504916
]
] | [
47,
47,
33,
33,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.163266 | 2.4071 | 0.046348 | 5 | 5 | [
"Ag",
"As",
"O"
] |
mp-1078002 | mp-1078002 | Mn(GaSe2)2 | # generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05358660
_cell_length_b 7.05358660
_cell_length_c 7.05358660
_cell_angle_alpha 133.54603891
_cell_angle_beta 133.54603891
_cell_angle_gamma 67.79791818
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56351200
_cell_length_b 5.56351200
_cell_length_c 11.70927001
_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
],
[
3.5990360742580743,
1.256281908299298,
1.3326849998257528
],
[
0.5719325132200406,
3.7688457248978935,
1.3326850000144912
],
[
3.5769225573751315,
4.309428855166715,
-2.026156574289804
],
[
1.6212221222040428,
1.9532269100026833,... | [
[
5.11258785477709,
0,
-2.1941083002686166
],
[
-0.9416192672989758,
5.025127633197191,
-2.1941082998911403
],
[
0,
0,
7.053586600000001
]
] | [
25,
31,
31,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.819132 | 0.3326 | 0.011055 | 121 | 121 | [
"Ga",
"Mn",
"Se"
] |
mp-810 | mp-810 | NiSb | # generated using pymatgen
data_NiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96340079
_cell_length_b 3.96340079
_cell_length_c 5.14382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001322
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96340079
_cell_length_b 3.96340079
_cell_length_c 5.14382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
0,
0,
2.57191
],
[
1.9816999990161586,
1.1441353327135535,
3.8578650000000008
],
[
3.714288137045805e-16,
2.2882706654271074,
1.2859550000000004
]
] | [
[
3.963399998032316,
0,
1.1227398427895005e-15
],
[
-1.9816999990161575,
3.4324059981406605,
2.4268830456057954e-16
],
[
0,
0,
5.14382
]
] | [
28,
28,
51,
51
] | [
1,
1,
1
] | -0.366697 | 0 | 0 | 194 | 194 | [
"Ni",
"Sb"
] |
mp-1070907 | mp-1070907 | Hf2Sb3Pd | # generated using pymatgen
data_Hf2Sb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94755600
_cell_length_b 3.94755600
_cell_length_c 8.61517400
_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_Hf2Sb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94755600
_cell_length_b 3.94755600
_cell_length_c 8.61517400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.973778,
0,
6.36816431732
],
[
-1.2085904549637323e-16,
1.973778,
2.24700968268
],
[
1.973778,
0,
3.2934173318939997
],
[
-1.2085904549637323e-16,
1.973778,
5.3217566681060005
],
[
0,
0,
0
],
[
1.9737779999999998,
1.973778,
... | [
[
3.947556,
0,
2.4171809099274645e-16
],
[
-2.4171809099274645e-16,
3.947556,
2.4171809099274645e-16
],
[
0,
0,
8.615174
]
] | [
72,
72,
51,
51,
51,
46
] | [
1,
1,
1
] | -0.588787 | 0 | 0.037615 | 115 | 115 | [
"Hf",
"Pd",
"Sb"
] |
mp-1221531 | mp-1221531 | Mn2SbTe | # generated using pymatgen
data_Mn2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15825795
_cell_length_b 4.15825795
_cell_length_c 5.70795100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999913
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15825795
_cell_length_b 4.15825795
_cell_length_c 5.70795100
_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,
1.471407024682
],
[
0,
0,
4.236543975318001
],
[
-2.0782730353212387e-15,
2.4007713362689835,
2.8539755000000007
],
[
2.079129002340639,
1.2003856681344915,
8.701657038742045e-16
]
] | [
[
4.158258004681279,
0,
1.1779386235988931e-15
],
[
-2.079129002340643,
3.601157004403475,
2.5461986442482673e-16
],
[
0,
0,
5.707951
]
] | [
25,
25,
51,
52
] | [
1,
1,
1
] | -0.201307 | 0 | 0.013567 | 187 | 187 | [
"Mn",
"Sb",
"Te"
] |
mp-675920 | mp-675920 | Ti6AgS12 | # generated using pymatgen
data_Ti6AgS12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75355437
_cell_length_b 8.75355437
_cell_length_c 5.92671058
_cell_angle_alpha 70.28794976
_cell_angle_beta 70.28794976
_cell_angle_gamma 71.75820891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti6AgS12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.18522999
_cell_length_b 10.26051200
_cell_length_c 5.92671058
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.59995983
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.064063563217487,
3.3361532373771925,
3.340021962636144
],
[
1.9439659704863683,
1.9514812632056344,
3.302262569409768
],
[
4.343121967907081,
0.6493455219563208,
5.3522001897779665
],
[
3.390834618682977,
7.380251999421723,
8.140499018246468
],
[
... | [
[
5.579403131373418,
0,
1.9990395185449528
],
[
2.1545534552166403,
8.029597521378044,
2.7401053194794796
],
[
0,
0,
8.75355437
]
] | [
22,
22,
22,
22,
22,
22,
47,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.530259 | 0 | 0 | 12 | 12 | [
"Ag",
"S",
"Ti"
] |
mp-1217836 | mp-1217836 | TaVSi4 | # generated using pymatgen
data_TaVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.00531200
_cell_length_b 4.68190200
_cell_length_c 4.70431930
_cell_angle_alpha 60.39724405
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68190200
_cell_length_b 13.00531200
_cell_length_c 4.70431930
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.60275595
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1790224988160107,
2.045135002200209,
11.930696074752001
],
[
1.179022498816011,
2.0451350022002086,
5.3922624614400005
],
[
-1.1619285011839895,
2.0451350022002086,
9.772607606784
],
[
-1.1619285011839895,
2.0451350022002086,
3.2639431526400005
],
... | [
[
4.681902000000001,
0,
2.866838149110796e-16
],
[
-2.3238570023679794,
4.090270004400418,
2.8805647864560583e-16
],
[
0,
0,
13.005312
]
] | [
73,
73,
73,
23,
23,
23,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.411653 | 0 | 0.021749 | 3 | 3 | [
"Si",
"Ta",
"V"
] |
mp-1173060 | mp-1173060 | AgBiS2 | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00583825
_cell_length_b 7.00583825
_cell_length_c 7.00583825
_cell_angle_alpha 132.69671277
_cell_angle_beta 132.69671277
_cell_angle_gamma 69.13084578
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62113200
_cell_length_b 5.62113200
_cell_length_c 11.53832000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5465176652202094,
3.7900185782760545,
1.2478624259255344
],
[
2.0806668954595766,
2.5266790521840363,
-2.2550566992159107
],
[
0,
0,
0
],
[
3.614816125698943,
1.2633395260920182,
1.2478624256426438
],
[
2.5885812768527887,
0.017120777257598... | [
[
5.14896535593831,
0,
-2.2550566994988013
],
[
-0.9876315650191576,
5.053358104368073,
-2.2550566989330196
],
[
0,
0,
7.00583825
]
] | [
47,
47,
83,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.447524 | 0.6052 | 0.046136 | 141 | 141 | [
"Ag",
"Bi",
"S"
] |
mp-1210309 | mp-1210309 | Na3TbBr6 | # generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73977000
_cell_length_b 7.38234000
_cell_length_c 13.16935394
_cell_angle_alpha 56.66832378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38234000
_cell_length_b 7.73977000
_cell_length_c 13.16935394
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.33167622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.690845183742827,
3.869885,
10.955045008199384
],
[
-1.3868427144358781e-49,
2.2648860314687503e-33,
5.502006164683709
],
[
3.790320843135064,
7.226623249,
2.6092286354273404
],
[
3.5913695243505908,
0.5131467509999993,
8.29684905160401
],
[
7.2... | [
[
7.381690367485655,
0,
-0.09793464233606745
],
[
-4.739242278318355e-16,
7.73977,
4.739242278318355e-16
],
[
0,
0,
11.004012329367418
]
] | [
11,
11,
11,
11,
11,
11,
65,
65,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.016929 | 4.4469 | 0 | 14 | 14 | [
"Br",
"Na",
"Tb"
] |
mp-18192 | mp-18192 | Sr3Sn5 | # generated using pymatgen
data_Sr3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91375105
_cell_length_b 6.91375105
_cell_length_c 11.00725400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.35460311
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66863400
_cell_length_b 10.77286400
_cell_length_c 11.00725400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7929714302947486,
0.9854578442083834,
8.2554405
],
[
4.641503642828294,
5.768185333041274,
2.751813500000001
],
[
4.419150377990549,
2.0073380860716745,
11.007254
],
[
1.0153246951324917,
4.746305091177981,
5.503627
],
[
1.0153246951324917,
... | [
[
6.91375105,
0,
4.2334515467420765e-16
],
[
-1.4792759768769586,
6.753643177249656,
4.2334515467420765e-16
],
[
0,
0,
11.007254
]
] | [
38,
38,
38,
38,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.565356 | 0 | 0 | 63 | 63 | [
"Sn",
"Sr"
] |
mp-1025436 | mp-1025436 | YU2S3O2 | # generated using pymatgen
data_YU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95227676
_cell_length_b 10.95227676
_cell_length_c 10.95227676
_cell_angle_alpha 159.94805508
_cell_angle_beta 159.94805508
_cell_angle_gamma 28.50633954
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_YU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81346400
_cell_length_b 3.81346400
_cell_length_c 21.23027201
_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
],
[
1.138830173813177,
1.1749998536230692,
6.441550556932653
],
[
2.4990237594664166,
2.578393705307035,
3.182919391045794
],
[
0.46866472222441,
0.4835496921969654,
2.6509022783888634
],
[
3.1691892110551834,
3.269843866733139,
... | [
[
3.755228350271373,
0,
-0.6639034057472957
],
[
-0.11737441699177958,
3.753393558930105,
-0.663903406274256
],
[
0,
0,
10.95227676
]
] | [
39,
92,
92,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.690225 | 0 | 0.017462 | 139 | 139 | [
"O",
"S",
"U",
"Y"
] |
mp-759670 | mp-759670 | Ni6OF11 | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49597490
_cell_length_b 10.49597490
_cell_length_c 3.08490300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.99249034
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66214800
_cell_length_b 19.90672601
_cell_length_c 3.08490300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0153463245636515e-15,
6.313861226740501,
8.370058313113729
],
[
1.5424515000000005,
3.172298501319611,
-1.0170385188303983
],
[
1.542451500000001,
5.254484636807345,
5.204604842861917
],
[
3.084903000000001,
4.1867433670612595,
2.0141574233450403
],
... | [
[
3.084903,
0,
1.8889582923150338e-16
],
[
1.015969113630307e-15,
6.317733997681081,
-2.1143446149078082
],
[
0,
0,
10.4959749
]
] | [
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.155832 | 0.5235 | 0.038084 | 38 | 38 | [
"F",
"Ni",
"O"
] |
mp-1018684 | mp-1018684 | Er2Mg3Ru | # generated using pymatgen
data_Er2Mg3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35828300
_cell_length_b 3.35828300
_cell_length_c 12.49684100
_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_Er2Mg3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35828300
_cell_length_b 3.35828300
_cell_length_c 12.49684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6791415,
1.6791415,
10.849020042581001
],
[
1.6791415,
1.6791415,
1.6478209574190001
],
[
0,
0,
8.307499997888
],
[
0,
0,
4.189341002111999
],
[
1.6791415,
1.6791415,
6.2484205
],
[
0,
0,
0
]
] | [
[
3.358283,
0,
2.0563552632904854e-16
],
[
-2.0563552632904854e-16,
3.358283,
2.0563552632904854e-16
],
[
0,
0,
12.496841
]
] | [
68,
68,
12,
12,
12,
44
] | [
1,
1,
1
] | -0.238923 | 0 | 0.015125 | 123 | 123 | [
"Er",
"Mg",
"Ru"
] |
mp-568228 | mp-568228 | RbLaSi(CN2)4 | # generated using pymatgen
data_RbLaSi(CN2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01689481
_cell_length_b 7.01689481
_cell_length_c 7.01689481
_cell_angle_alpha 104.18894042
_cell_angle_beta 104.18894042
_cell_angle_gamma 120.64781107
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_RbLaSi(CN2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62181799
_cell_length_b 8.62181799
_cell_length_c 6.94807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.018376779037791,
4.659296357262414e-16,
1.719983032020578
],
[
3.0183767794156355,
3.0482729852317583,
5.228430437235888
],
[
6.036753558453426,
3.048272985231757,
6.948413469256465
],
[
5.499853752105631,
2.863602511240447,
9.540059674772147
],
[
... | [
[
6.036753558075581,
0,
3.439966064041155
],
[
3.0183767797934804,
6.096545970463515,
1.7199830324511978
],
[
0,
0,
7.01689481
]
] | [
37,
57,
14,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.716011 | 3.8911 | 0 | 82 | 82 | [
"C",
"La",
"N",
"Rb",
"Si"
] |
mp-1173150 | mp-1173150 | SrNbO3 | # generated using pymatgen
data_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75417800
_cell_length_b 5.74073100
_cell_length_c 8.22887100
_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_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74745450
_cell_length_b 5.74745450
_cell_length_c 4.11443550
_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,
0.005538030183000285
],
[
0,
0,
4.135616613954
],
[
2.8703655,
2.877089,
4.0932543860460004
],
[
2.8703655,
2.877089,
8.223332969817
],
[
-1.7617089173560295e-16,
2.877089,
6.171908345001
],
[
-1.7617089173560295e-16,
2.... | [
[
5.740731,
0,
3.5151839219579924e-16
],
[
-3.523417834712059e-16,
5.754178,
3.523417834712059e-16
],
[
0,
0,
8.228871
]
] | [
38,
38,
38,
38,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.179246 | 0 | 0.009587 | 127 | 127 | [
"Nb",
"O",
"Sr"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.