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-7703 | mp-7703 | DyTaO4 | # generated using pymatgen
data_DyTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51878800
_cell_length_b 5.15441000
_cell_length_c 5.34478847
_cell_angle_alpha 83.42024172
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15441000
_cell_length_b 5.51878800
_cell_length_c 5.34478847
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.57975828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.4593292503055462,
3.98218800047807,
1.2853864318680002
],
[
-0.1531097501018487,
1.3273960001593563,
4.233401568132
],
[
2.4240952498981514,
1.3273960001593563,
1.6942182469080003
],
[
2.117875749694454,
3.98218800047807,
3.824569753092
],
[
3... | [
[
5.15441,
0,
3.156165853996555e-16
],
[
-0.612439000407395,
5.309584000637426,
3.2727390459525897e-16
],
[
0,
0,
5.518788
]
] | [
66,
66,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.737122 | 4.0271 | 0 | 13 | 13 | [
"Dy",
"O",
"Ta"
] |
mp-1185396 | mp-1185396 | LiPr2Ir | # generated using pymatgen
data_LiPr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13511127
_cell_length_b 5.13511127
_cell_length_c 5.13511127
_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_LiPr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26214400
_cell_length_b 7.26214400
_cell_length_c 7.26214400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.447136811079773,
3.1446005959788246,
7.702666905000001
],
[
1.4823789370265905,
1.048200198659608,
2.567555635
],
[
2.964757874053182,
2.096400397319216,
5.13511127
]
] | [
[
4.447136811079772,
0,
2.5675556350000006
],
[
1.4823789370265907,
4.192800794638433,
2.5675556350000006
],
[
0,
0,
5.13511127
]
] | [
3,
59,
59,
77
] | [
1,
1,
1
] | -0.369427 | 0 | 0.033436 | 225 | 225 | [
"Ir",
"Li",
"Pr"
] |
mp-1078751 | mp-1078751 | Na2PdSe2 | # generated using pymatgen
data_Na2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73433660
_cell_length_b 5.73433660
_cell_length_c 11.40989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.77734115
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75489800
_cell_length_b 10.83656800
_cell_length_c 11.40989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8774489995387125,
0.6939738146204183,
4.237577953525001
],
[
-2.215568326193985e-15,
4.724310184602087,
9.942525453525002
],
[
-1.2827114595213378e-15,
1.901362547871165,
1.1081404122950005
],
[
1.8774489995387116,
3.516921451351341,
6.813087912295002
... | [
[
3.7548979990774267,
0,
1.0636760335236863e-15
],
[
-1.8774489995387158,
5.418283999222506,
3.511268481211758e-16
],
[
0,
0,
11.409895
]
] | [
11,
11,
11,
11,
46,
46,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.996546 | 0.8081 | 0 | 36 | 36 | [
"Na",
"Pd",
"Se"
] |
mp-3744 | mp-3744 | NaNbO2 | # generated using pymatgen
data_NaNbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99387045
_cell_length_b 2.99387045
_cell_length_c 11.68566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001004
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99387045
_cell_length_b 2.99387045
_cell_length_c 11.68566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
5.842831
],
[
1.4969349978332678,
0.8642559988314367,
2.9214155000000006
],
[
5.539772336539009e-17,
1.728511997662873,
8.7642465
],
[
1.4969349978332678,
0.8642559988314367,
7.443661523042
],
[
5.53977233653900... | [
[
2.993869995666535,
0,
8.480943457474971e-16
],
[
-1.4969349978332678,
2.5927679964943096,
1.8332169318271728e-16
],
[
0,
0,
11.685662
]
] | [
11,
11,
41,
41,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.527779 | 1.4064 | 0 | 194 | 194 | [
"Na",
"Nb",
"O"
] |
mp-1189046 | mp-1189046 | Er(BIr)4 | # generated using pymatgen
data_Er(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40279000
_cell_length_b 5.40279000
_cell_length_c 7.46239300
_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_Er(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40279000
_cell_length_b 5.40279000
_cell_length_c 7.46239300
_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
],
[
2.701395,
2.701395,
3.7311965000000002
],
[
4.4701657929900005,
2.701395,
1.1454624007140004
],
[
0.9326242070099999,
2.701395,
1.1454624007140002
],
[
-1.0830597450302646e-16,
1.76877079299,
4.876658900714
],
[
-2.22... | [
[
5.40279,
0,
3.3082547399826643e-16
],
[
-3.3082547399826643e-16,
5.40279,
3.3082547399826643e-16
],
[
0,
0,
7.462393
]
] | [
68,
68,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.513222 | 0 | 0 | 137 | 137 | [
"B",
"Er",
"Ir"
] |
mp-1218993 | mp-1218993 | SmGePd | # generated using pymatgen
data_SmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62746300
_cell_length_b 4.48233100
_cell_length_c 4.48260480
_cell_angle_alpha 120.02234338
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48164250
_cell_length_b 4.48164250
_cell_length_c 3.62746300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6274629999999997,
3.8793977277638696,
2.2415199455174113
],
[
1.8137314999999998,
1.2941779058037204,
2.242468922560431
],
[
1.8137314999999998,
2.5887749785404948,
0.002091555320136906
]
] | [
[
3.627463,
0,
2.221180475987728e-16
],
[
-2.3765344577444156e-16,
3.881175306054042,
-2.2395149048510117
],
[
0,
0,
4.482331
]
] | [
62,
32,
46
] | [
1,
1,
1
] | -0.937456 | 0 | 0.03143 | 187 | 187 | [
"Ge",
"Pd",
"Sm"
] |
mp-20578 | mp-20578 | Eu(BIr)4 | # generated using pymatgen
data_Eu(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69960200
_cell_length_b 7.69960200
_cell_length_c 3.98075100
_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_Eu(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69960200
_cell_length_b 7.69960200
_cell_length_c 3.98075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9903755,
0,
1.2187534925881565e-16
],
[
-2.3573232360021396e-16,
3.849801,
3.8498010000000003
],
[
2.4217057938539996,
5.065660551024,
5.996319144366
],
[
3.549420706146,
1.2158595510240002,
2.1465181443660004
],
[
0.4313302938539999,
2.146... | [
[
3.980751,
0,
2.437506985176313e-16
],
[
-4.714646472004279e-16,
7.699602,
4.714646472004279e-16
],
[
0,
0,
7.699602
]
] | [
63,
63,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.509692 | 0 | 0 | 86 | 86 | [
"B",
"Eu",
"Ir"
] |
mp-557043 | mp-557043 | Ba2Nd2Ti2Cu2O11 | # generated using pymatgen
data_Ba2Nd2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93789300
_cell_length_b 3.93789300
_cell_length_c 16.03637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba2Nd2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93789300
_cell_length_b 3.93789300
_cell_length_c 16.03637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
1.9689464999999997,
1.9689465,
3.7484533783900007
],
[
1.9689464999999997,
1.9689465,
12.28791662161
],
[
1.9689464999999997,
1.9689465,
2.411264028917384e-16
],
[
1.9689464999999997,
1.9689465,
8.018185
],
[
0,
0,
10.032850199470001
],... | [
[
3.937893,
0,
2.411264028917384e-16
],
[
-2.411264028917384e-16,
3.937893,
2.411264028917384e-16
],
[
0,
0,
16.03637
]
] | [
56,
56,
60,
60,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.022153 | 0 | 0.021966 | 123 | 123 | [
"Ba",
"Cu",
"Nd",
"O",
"Ti"
] |
mp-568806 | mp-568806 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46719205
_cell_length_b 2.46719205
_cell_length_c 3.83003200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000121
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46719205
_cell_length_b 2.46719205
_cell_length_c 3.83003200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
[
1.2335960024385855,
0.7122170014469484,
3.8300320000000005
],
[
4.267996324922152e-16,
1.424434002893897,
3.8300320000000005
]
] | [
[
2.4671920048771705,
0,
6.988986135798856e-16
],
[
-1.233596002438585,
2.1366510043408455,
1.5107194234571483e-16
],
[
0,
0,
3.830032
]
] | [
6,
6
] | [
1,
1,
1
] | 0.010051 | 0 | 0.010051 | 191 | 191 | [
"C"
] |
mp-37496 | mp-37496 | NaCe5S8 | # generated using pymatgen
data_NaCe5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40560522
_cell_length_b 7.40560522
_cell_length_c 7.40560522
_cell_angle_alpha 109.55125406
_cell_angle_beta 109.55125406
_cell_angle_gamma 109.31127209
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaCe5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54280800
_cell_length_b 8.54280800
_cell_length_c 8.56812800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8645821056067251,
4.53720717909613,
-1.2245170639909833
],
[
2.131508632941025,
3.819390755315262,
2.4728364983234243
],
[
-1.7498174575033172,
3.0248047860640868,
2.478285545911781
],
[
5.2726473061049335,
1.5071634311425803,
3.6593620800367592
],
... | [
[
6.978616583723402,
0,
-2.478285545717312
],
[
-3.4996349150066344,
6.0496095721281735,
-2.449034128176438
],
[
0,
0,
7.40560522
]
] | [
11,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.222933 | 0 | 0.01149 | 82 | 82 | [
"Ce",
"Na",
"S"
] |
mp-865430 | mp-865430 | YTe | # generated using pymatgen
data_YTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11352735
_cell_length_b 4.11352735
_cell_length_c 4.06092900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998959
_symmetry_Int_Tables_number 1
_chemical_formula_structural YT... | # generated using pymatgen
data_YTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11352735
_cell_length_b 4.11352735
_cell_length_c 4.06092900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YT... | [
[
4.060929000000001,
2.374946371968598,
-4.3150107428120287e-7
],
[
2.0304645000000003,
1.187473185984299,
2.0567634592494626
]
] | [
[
4.060929,
0,
2.4866018507073306e-16
],
[
1.363896801202364e-15,
3.5624195579528966,
-2.0567643222516114
],
[
0,
0,
4.11352735
]
] | [
39,
52
] | [
1,
1,
1
] | -1.531898 | 0 | 0 | 187 | 187 | [
"Y",
"Te"
] |
mp-1106301 | mp-1106301 | Zr5CuSn3 | # generated using pymatgen
data_Zr5CuSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67878004
_cell_length_b 8.67878004
_cell_length_c 5.87661100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000030
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5CuSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67878004
_cell_length_b 8.67878004
_cell_length_c 5.87661100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9383055000000007,
2.505347988592112,
4.339390033117971
],
[
2.9383055000000016,
5.0106959771842225,
2.6235942997459754e-8
],
[
5.876611000000001,
5.0106959771842225,
2.6235942997459754e-8
],
[
5.8766110000000005,
2.505347988592112,
4.339390033117972
... | [
[
5.876611,
0,
3.598386425492063e-16
],
[
2.8775690667130045e-15,
7.516043965776333,
-4.339389980646085
],
[
0,
0,
8.678780040000001
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.540349 | 0 | 0 | 193 | 193 | [
"Cu",
"Sn",
"Zr"
] |
mp-999491 | mp-999491 | NaCeSe2 | # generated using pymatgen
data_NaCeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38522546
_cell_length_b 7.38522546
_cell_length_c 7.38522530
_cell_angle_alpha 33.85147250
_cell_angle_beta 33.85147250
_cell_angle_gamma 33.85147130
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30015005
_cell_length_b 4.30015005
_cell_length_c 20.86624348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9901666935031965,
1.8330549813796275,
4.944523579477037
],
[
0,
0,
0
],
[
4.459761859359373,
2.733957511408162,
7.500541571138495
],
[
1.5205715276470195,
0.9321524513510938,
2.3885055878155823
]
] | [
[
4.113880154716316,
0,
1.2519109294770392
],
[
1.8664532322900769,
3.666109962759255,
1.2519109294770392
],
[
0,
0,
7.3852253
]
] | [
11,
58,
34,
34
] | [
1,
1,
1
] | -1.870328 | 0.0746 | 0 | 166 | 166 | [
"Ce",
"Na",
"Se"
] |
mp-1078326 | mp-1078326 | Ca2GePd2 | # generated using pymatgen
data_Ca2GePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25317812
_cell_length_b 8.24025626
_cell_length_c 5.78495455
_cell_angle_alpha 80.49345538
_cell_angle_beta 61.43828392
_cell_angle_gamma 38.06826070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2GePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61181200
_cell_length_b 10.11782400
_cell_length_c 15.49564000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.724500023932379,
1.6770141514787003,
9.179537577005693
],
[
6.868572739323861,
3.3819029080809697,
3.259207578532047
],
[
4.724505300955236,
0.8524418488451341,
5.059403119036592
],
[
4.230352461245553,
4.206465092890535,
6.423884760991202
],
[
... | [
[
5.2764511079153475,
0,
1.9108892335518053
],
[
2.6382255504498833,
5.05891200064767,
0.9554446128621801
],
[
0,
0,
8.240256258479977
]
] | [
20,
20,
20,
20,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.792147 | 0 | 0 | 43 | 43 | [
"Ca",
"Ge",
"Pd"
] |
mp-1232092 | mp-1232092 | Sm2MgS4 | # generated using pymatgen
data_Sm2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28994207
_cell_length_b 7.28994207
_cell_length_c 7.28994207
_cell_angle_alpha 110.82742065
_cell_angle_beta 110.82742065
_cell_angle_gamma 106.79159607
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27622400
_cell_length_b 8.27622400
_cell_length_c 8.69374800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.869065853107982,
2.247879440068188,
1.20141835190257
],
[
-0.06520388266902732,
1.4554330024746567,
3.7395378488650284
],
[
-0.5233937906880818,
5.245052026825774,
2.6865371446707424
],
[
4.198041255799599,
3.0403258776617212,
-2.443552682937609
],
... | [
[
6.813585339196579,
0,
-2.5919703300414207
],
[
-3.574330621421342,
5.994345173515171,
-2.106001408708215
],
[
0,
0,
7.289942070000001
]
] | [
62,
62,
62,
62,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.093003 | 2.1425 | 0.077208 | 122 | 122 | [
"Mg",
"S",
"Sm"
] |
mp-1187922 | mp-1187922 | ZnInRh2 | # generated using pymatgen
data_ZnInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44292303
_cell_length_b 4.44292303
_cell_length_c 4.44292303
_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_ZnInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28324201
_cell_length_b 6.28324201
_cell_length_c 6.28324201
_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
],
[
2.5651228073592884,
1.8138157316600256,
4.44292303
],
[
3.847684211038932,
2.7207235974900392,
6.664384545000001
],
[
1.2825614036796436,
0.9069078658300125,
2.2214615149999997
]
] | [
[
3.8476842110389318,
0,
2.2214615150000006
],
[
1.282561403679644,
3.627631463320053,
2.2214615150000006
],
[
0,
0,
4.44292303
]
] | [
30,
49,
45,
45
] | [
1,
1,
1
] | -0.427858 | 0 | 0 | 225 | 225 | [
"In",
"Rh",
"Zn"
] |
mp-12403 | mp-12403 | LiBF4 | # generated using pymatgen
data_LiBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99485584
_cell_length_b 4.99485584
_cell_length_c 11.23342500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999789
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99485584
_cell_length_b 4.99485584
_cell_length_c 11.23342500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.155929554781801,
2.002128633715,
3.744475000000001
],
[
1.3414984448677645,
2.3235433659803637,
7.488950000000002
],
[
-0.18556889008595956,
4.325671999695364,
9.607430963886442e-16
],
[
-0.1932459837568823,
4.325671999695364,
5.616712500000001
],
... | [
[
4.994855999299131,
0,
1.4149275476089797e-15
],
[
-2.4974279996495636,
4.325671999695364,
3.058467108329232e-16
],
[
0,
0,
11.233425
]
] | [
3,
3,
3,
5,
5,
5,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.254214 | 8.2555 | 0 | 152 | 152 | [
"Li",
"B",
"F"
] |
mp-1216604 | mp-1216604 | TmAlCo4 | # generated using pymatgen
data_TmAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01839873
_cell_length_b 5.01839873
_cell_length_c 3.89239500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01839873
_cell_length_b 5.01839873
_cell_length_c 3.89239500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.892395000000001,
2.897373575634324,
4.88493748469887e-7
],
[
3.8923950000000005,
1.4486867878171619,
2.509199609246874
],
[
0,
0,
0
],
[
1.9461975000000002,
0.7112458166599258,
3.7864848388741663
],
[
1.9461975000000011,
2.923568730131634,
... | [
[
3.892395,
0,
2.383404538883581e-16
],
[
1.6639190671157443e-15,
4.346060363451486,
-2.509198632259378
],
[
0,
0,
5.01839873
]
] | [
69,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.266165 | 0 | 0.076143 | 187 | 187 | [
"Al",
"Co",
"Tm"
] |
mp-568155 | mp-568155 | U(AlC)3 | # generated using pymatgen
data_U(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38756805
_cell_length_b 3.38756805
_cell_length_c 17.42626700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38756805
_cell_length_b 3.38756805
_cell_length_c 17.42626700
_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,
17.376497581448
],
[
0,
0,
8.663364081448
],
[
1.693784001190571,
0.9779066673649647,
15.038624453262
],
[
-5.1350331482555924e-17,
1.9558133347299294,
2.2678195348459997
],
[
-5.1350331482555924e-17,
1.9558133347299294,
6.325490953... | [
[
3.3875680023811414,
0,
9.59619914295901e-16
],
[
-1.693784001190571,
2.9337200020948937,
2.0742871846631705e-16
],
[
0,
0,
17.426267
]
] | [
92,
92,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.180504 | 0 | 0 | 186 | 186 | [
"Al",
"C",
"U"
] |
mp-755000 | mp-755000 | LiTiO2 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90057866
_cell_length_b 2.90057866
_cell_length_c 10.25177500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001514
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90057866
_cell_length_b 2.90057866
_cell_length_c 10.25177500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.450288998114298,
0.8373249989497651,
7.787627605675001
],
[
-5.884395932087042e-16,
1.6746499978995306,
2.6617401056750016
],
[
1.450288998114298,
0.8373249989497651,
5.128840011200001
],
[
-5.884395932087042e-16,
1.6746499978995306,
0.0029525112000010... | [
[
2.9005779962285962,
0,
8.216668731647473e-16
],
[
-1.4502889981142986,
2.5119749968492955,
1.7760921858220594e-16
],
[
0,
0,
10.251775
]
] | [
3,
3,
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.924879 | 0 | 0.054443 | 186 | 186 | [
"Li",
"Ti",
"O"
] |
mp-1218406 | mp-1218406 | SrCa2(FeO2)3 | # generated using pymatgen
data_SrCa2(FeO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01818400
_cell_length_b 4.01818400
_cell_length_c 9.95598400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrCa2(FeO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01818400
_cell_length_b 4.01818400
_cell_length_c 9.95598400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.009092,
2.009092,
2.460428086992554e-16
],
[
2.009092,
2.009092,
3.3535139146560007
],
[
2.009092,
2.009092,
6.6024700853440015
],
[
0,
0,
8.18894617976
],
[
0,
0,
1.7670378202400001
],
[
0,
0,
4.977992
],
[
-1.2... | [
[
4.018184,
0,
2.460428086992554e-16
],
[
-2.460428086992554e-16,
4.018184,
2.460428086992554e-16
],
[
0,
0,
9.955984
]
] | [
38,
20,
20,
26,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.29128 | 0 | 0.073215 | 123 | 123 | [
"Ca",
"Fe",
"O",
"Sr"
] |
mp-1114404 | mp-1114404 | KRb2IrF6 | # generated using pymatgen
data_KRb2IrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45173844
_cell_length_b 6.45173844
_cell_length_c 6.45173844
_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_KRb2IrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12413600
_cell_length_b 9.12413600
_cell_length_c 9.12413600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7249129250750546,
2.6339111886499897,
6.45173844
],
[
1.8624564625375282,
1.316955594324996,
3.2258692200000008
],
[
5.587369387612583,
3.950866782974985,
9.67760766
],
[
0,
0,
0
],
[
2.6944716380469167,
4.09117523199437,
4.666961776650... | [
[
5.587369387612584,
0,
3.2258692200000008
],
[
1.8624564625375277,
5.2678223772999795,
3.2258692200000003
],
[
0,
0,
6.451738439999999
]
] | [
19,
37,
37,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.540343 | 2.5943 | 0.008821 | 225 | 225 | [
"F",
"Ir",
"K",
"Rb"
] |
mp-1227380 | mp-1227380 | Ca(YTe2)2 | # generated using pymatgen
data_Ca(YTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42203200
_cell_length_b 7.54379700
_cell_length_c 7.76245609
_cell_angle_alpha 72.15142077
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(YTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54379700
_cell_length_b 4.42203200
_cell_length_c 7.76245609
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.84857923
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.422032,
3.5903565024952173,
2.7251318209370723
],
[
0,
0,
0
],
[
2.211016,
3.5903565024952173,
-1.1560962240629276
],
[
2.211016,
1.7245846616955474,
1.3457240732792417
],
[
4.422032,
5.35644568535961,
0.12087049020790623
],
[
2... | [
[
4.422032,
0,
2.707713667263584e-16
],
[
-4.3969185985786537e-16,
7.180713004990435,
-2.3121924481258556
],
[
0,
0,
7.76245609
]
] | [
20,
39,
39,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.725674 | 0.6115 | 0.009817 | 10 | 10 | [
"Ca",
"Te",
"Y"
] |
mp-1186951 | mp-1186951 | Sc2PdRh | # generated using pymatgen
data_Sc2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63303151
_cell_length_b 4.63303151
_cell_length_c 4.63303151
_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_Sc2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55209600
_cell_length_b 6.55209600
_cell_length_c 6.55209600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.012322984193776,
2.837140790434065,
6.9495472650000005
],
[
1.3374409947312589,
0.9457135968113546,
2.316515755
],
[
2.674881989462517,
1.89142719362271,
4.63303151
],
[
0,
0,
0
]
] | [
[
4.012322984193777,
0,
2.3165157550000006
],
[
1.3374409947312584,
3.78285438724542,
2.3165157550000006
],
[
0,
0,
4.6330315099999995
]
] | [
21,
21,
46,
45
] | [
1,
1,
1
] | -0.953069 | 0 | 0.016421 | 225 | 225 | [
"Pd",
"Rh",
"Sc"
] |
mp-1187598 | mp-1187598 | Tm2MgCd | # generated using pymatgen
data_Tm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26424169
_cell_length_b 5.26424169
_cell_length_c 5.26424169
_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_Tm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44476199
_cell_length_b 7.44476199
_cell_length_c 7.44476199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5196556784003747,
1.0745588352655482,
2.632120845
],
[
4.558967035201125,
3.2236765057966466,
7.8963625350000015
],
[
0,
0,
0
],
[
3.0393113568007495,
2.149117670531098,
5.26424169
]
] | [
[
4.558967035201126,
0,
2.6321208450000007
],
[
1.5196556784003743,
4.2982353410621945,
2.6321208450000007
],
[
0,
0,
5.26424169
]
] | [
69,
69,
12,
48
] | [
1,
1,
1
] | -0.176932 | 0 | 0.008945 | 225 | 225 | [
"Cd",
"Mg",
"Tm"
] |
mp-1187521 | mp-1187521 | YbYCd2 | # generated using pymatgen
data_YbYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33042265
_cell_length_b 5.33042265
_cell_length_c 5.33042265
_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_YbYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53835600
_cell_length_b 7.53835600
_cell_length_c 7.53835600
_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
],
[
3.077520951871978,
2.1761359343123536,
5.33042265
],
[
1.538760475935989,
1.0880679671561768,
2.665211325
],
[
4.616281427807968,
3.264203901468531,
7.9956339750000005
]
] | [
[
4.616281427807968,
0,
2.6652113250000005
],
[
1.5387604759359894,
4.352271868624709,
2.6652113250000005
],
[
0,
0,
5.33042265
]
] | [
70,
39,
48,
48
] | [
1,
1,
1
] | -0.370213 | 0 | 0.005674 | 225 | 225 | [
"Cd",
"Y",
"Yb"
] |
mp-1295 | mp-1295 | Yb4Sb3 | # generated using pymatgen
data_Yb4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18318662
_cell_length_b 8.18318662
_cell_length_c 8.18318662
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Yb4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44913000
_cell_length_b 9.44913000
_cell_length_c 9.44913000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5072799554837037,
4.342736270734092,
-2.3186786518812954
],
[
-1.1569687430744553,
6.681543896138366,
4.500643532026427
],
[
0.578484371537227,
5.679579573473457,
0.40905022175438654
],
[
5.786386751839432,
3.340771948069183,
-1.227150666442243
],
... | [
[
7.715182335785909,
0,
-2.727728874542724
],
[
-3.857591167892955,
6.681543896138366,
-2.7277288727286386
],
[
0,
0,
8.18318662
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.064469 | 0 | 0 | 220 | 220 | [
"Sb",
"Yb"
] |
mp-1227023 | mp-1227023 | Ca6Br2N3Cl | # generated using pymatgen
data_Ca6Br2N3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70076791
_cell_length_b 3.70076791
_cell_length_c 20.51449900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999843
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca6Br2N3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70076791
_cell_length_b 3.70076791
_cell_length_c 20.51449900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-9.34508766464839e-16,
2.1366393321456263,
18.405157183822002
],
[
1.8503839989106132,
1.0683196660728127,
11.475359421622
],
[
0,
0,
4.563265672059
],
[
0,
0,
15.951233327941
],
[
-9.34508766464839e-16,
2.1366393321456263,
9.039139578377... | [
[
3.700767997821226,
0,
1.0483422521413495e-15
],
[
-1.8503839989106134,
3.2049589982184385,
2.26606678768437e-16
],
[
0,
0,
20.514499
]
] | [
20,
20,
20,
20,
20,
20,
35,
35,
7,
7,
7,
17
] | [
1,
1,
1
] | -1.691272 | 2.4139 | 0.001044 | 164 | 164 | [
"Br",
"Ca",
"Cl",
"N"
] |
mp-1189599 | mp-1189599 | Pr3In5 | # generated using pymatgen
data_Pr3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64477897
_cell_length_b 6.64477897
_cell_length_c 10.64652300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.69588094
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39077001
_cell_length_b 10.30569401
_cell_length_c 10.64652300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3481694448084394,
4.112281680827139,
7.984892250000001
],
[
1.9496005486858852,
2.3945343129879153,
2.6616307500000005
],
[
5.03106116426568,
1.3138692991031233,
5.3232615
],
[
5.03106116426568,
1.3138692991031233,
10.646523
],
[
0.266708829228... | [
[
6.64477897,
0,
4.0687536483260733e-16
],
[
-1.3470089765056747,
6.506815993815055,
4.0687536483260733e-16
],
[
0,
0,
10.646523
]
] | [
59,
59,
59,
59,
59,
59,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.514355 | 0 | 0 | 63 | 63 | [
"In",
"Pr"
] |
mp-865933 | mp-865933 | LiSiIr2 | # generated using pymatgen
data_LiSiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11455678
_cell_length_b 4.11455678
_cell_length_c 4.11455678
_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_LiSiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81886200
_cell_length_b 5.81886200
_cell_length_c 5.81886200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3755404645289993,
1.6797607714514964,
4.11455678
],
[
0,
0,
0
],
[
3.5633106967934993,
2.5196411571772455,
6.1718351700000005
],
[
1.1877702322644998,
0.8398803857257487,
2.057278390000001
]
] | [
[
3.5633106967934993,
0,
2.0572783900000005
],
[
1.1877702322644998,
3.3595215429029937,
2.0572783900000005
],
[
0,
0,
4.11455678
]
] | [
3,
14,
77,
77
] | [
1,
1,
1
] | -0.697491 | 0 | 0 | 225 | 225 | [
"Li",
"Si",
"Ir"
] |
mp-1228473 | mp-1228473 | Al3GePd4 | # generated using pymatgen
data_Al3GePd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93058271
_cell_length_b 4.93071394
_cell_length_c 4.92967684
_cell_angle_alpha 89.84466467
_cell_angle_beta 90.21011667
_cell_angle_gamma 89.77633520
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3GePd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98341167
_cell_length_b 6.98341167
_cell_length_c 8.51025402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.158364744795638,
1.6869260414110174,
3.2047561505086075
],
[
3.253116413851068,
4.18365350096503,
1.693252059652569
],
[
0.7495954371490743,
0.7772935895660708,
0.7774762569244998
],
[
1.7131154774178783,
3.225039891971114,
4.176384736665182
],
[
... | [
[
4.929643691512137,
0,
-0.018078206962452978
],
[
0.013438382750993535,
4.930658058080314,
0.019247915913981305
],
[
0,
0,
4.9305827099999995
]
] | [
13,
13,
13,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.78348 | 0 | 0.017327 | 146 | 146 | [
"Al",
"Ge",
"Pd"
] |
mp-1224034 | mp-1224034 | Ho2Al3Fe | # generated using pymatgen
data_Ho2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38232285
_cell_length_b 5.38232285
_cell_length_c 5.38232294
_cell_angle_alpha 61.52396792
_cell_angle_beta 61.52396792
_cell_angle_gamma 61.52397071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50582391
_cell_length_b 5.50582391
_cell_length_c 13.03005397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3382125533622613,
1.6728930294296132,
3.9283120326701093
],
[
3.9204198626631497,
2.8048960096702027,
6.586498091233417
],
[
3.8930567414591417,
4.477789039099816,
3.849365387927645
],
[
0.7637405334464363,
2.238894519549908,
1.2831217959758816
],
... | [
[
4.7311513491325385,
0,
2.566243591951763
],
[
1.5274810668928727,
4.477789039099816,
2.566243591951763
],
[
0,
0,
5.38232294
]
] | [
67,
67,
13,
13,
13,
26
] | [
1,
1,
1
] | -0.407083 | 0 | 0.006259 | 166 | 166 | [
"Al",
"Fe",
"Ho"
] |
mp-1217232 | mp-1217232 | U6Cu3Ni3Sb8 | # generated using pymatgen
data_U6Cu3Ni3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22700165
_cell_length_b 8.22700165
_cell_length_c 9.48794558
_cell_angle_alpha 54.83121608
_cell_angle_beta 54.83121608
_cell_angle_gamma 70.50384737
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U6Cu3Ni3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.43670400
_cell_length_b 9.49680000
_cell_length_c 9.48794558
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.85610260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.9238426186270603,
3.404808543899236,
2.109235821632164
],
[
2.923218950372339,
6.682570139531153,
-2.1075707739873923
],
[
1.435561091630829,
2.4766368856548575,
-2.0209789671659597
],
[
-1.4302646084651522,
4.230895616545682,
2.0226847352084
],
[
... | [
[
7.7653331185797265,
0,
-2.7171966632158937
],
[
-3.8747127824346017,
6.712116878028233,
-2.7600079743415886
],
[
0,
0,
8.233142286449048
]
] | [
92,
92,
92,
92,
92,
92,
29,
29,
29,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.395126 | 0 | 0 | 5 | 5 | [
"Cu",
"Ni",
"Sb",
"U"
] |
mp-1221678 | mp-1221678 | MnCd4S5 | # generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.10643562
_cell_length_b 17.10643562
_cell_length_c 17.10643600
_cell_angle_alpha 13.98420547
_cell_angle_beta 13.98420547
_cell_angle_gamma 13.98420685
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16481964
_cell_length_b 4.16481964
_cell_length_c 50.80978375
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4706228367766863,
1.4407191193369029,
14.068308173619183
],
[
0.008162483863131498,
0.004759871230784481,
17.03988206278424
],
[
3.70297280977251,
2.1593517415973595,
4.020172813613631
],
[
1.2323252942842193,
0.7186182311153904,
7.0585018612709876
]... | [
[
4.1338455784446095,
0,
0.5069944324418073
],
[
2.0358323226373987,
3.597786266654936,
0.5069944324418073
],
[
0,
0,
17.106436
]
] | [
25,
48,
48,
48,
48,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.849389 | 0.2535 | 0.016585 | 160 | 160 | [
"Cd",
"Mn",
"S"
] |
mp-1206741 | mp-1206741 | Si2Ir | # generated using pymatgen
data_Si2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04489262
_cell_length_b 4.04489262
_cell_length_c 4.04489262
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Si2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72034200
_cell_length_b 5.72034200
_cell_length_c 5.72034200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.5029797645001954,
2.4769807458373427,
6.067338929999999
],
[
1.1676599215000636,
0.8256602486124476,
2.0224463099999985
],
[
0,
0,
0
]
] | [
[
3.502979764500196,
0,
2.0224463099999994
],
[
1.167659921500065,
3.3026409944497903,
2.02244631
],
[
0,
0,
4.04489262
]
] | [
14,
14,
77
] | [
1,
1,
1
] | -0.508364 | 0 | 0.012952 | 225 | 225 | [
"Ir",
"Si"
] |
mp-755199 | mp-755199 | VGeO3 | # generated using pymatgen
data_VGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27290511
_cell_length_b 6.79661815
_cell_length_c 6.79681632
_cell_angle_alpha 94.20703712
_cell_angle_beta 82.68236710
_cell_angle_gamma 97.31846827
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95834212
_cell_length_b 9.25272300
_cell_length_c 5.27290511
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.01311141
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.143504997444981,
1.8387485738198641,
5.579683919661529
],
[
4.65757162971202,
6.115863689376533,
1.5768514602186803
],
[
1.895406850520178,
4.891040787347898,
2.3874209139123646
],
[
1.3814711988102086,
0.6149284224390511,
6.389227924412343
],
[
... | [
[
5.2299588334061005,
0,
0.6716091869097784
],
[
0.8088633517014443,
6.729870119609197,
0.49860458118133827
],
[
0,
0,
6.79681632
]
] | [
23,
23,
23,
23,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.159676 | 0.013 | 0.042281 | 15 | 15 | [
"Ge",
"O",
"V"
] |
mp-1025297 | mp-1025297 | SmC6 | # generated using pymatgen
data_SmC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33039022
_cell_length_b 4.33039022
_cell_length_c 4.67349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000333
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33039022
_cell_length_b 4.33039022
_cell_length_c 4.67349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
1.444159083339915,
2.501357074424341,
2.336747000000001
],
[
0.7210359176794662,
1.248870927315332,
2.3367470000000004
],
[
3.609354084359295,
1.2488709273153316,
2.3367470000000012
],
[
2.8862309186988466,
2.5013570744243405,
... | [
[
4.330390002038761,
0,
1.2266996499268257e-15
],
[
-2.16519500101938,
3.7502280017396723,
2.6515992609910015e-16
],
[
0,
0,
4.673494
]
] | [
62,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.026325 | 0 | 0.047532 | 191 | 191 | [
"C",
"Sm"
] |
mp-554074 | mp-554074 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36034878
_cell_length_b 3.36034878
_cell_length_c 39.32896900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98367351
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36117800
_cell_length_b 5.81981599
_cell_length_c 39.32896900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-0.4610293217206803,
2.2069996724503276,
19.740507397077
],
[
2.1420330293533003,
0.7036263858338501,
0.07602289707699436
],
[
2.892695428663421,
0.270088634452422,
13.039834303702001
],
[
-1.2116917210308011,
2.640537423831755,
32.704318803702
],
[
... | [
[
3.36034878,
0,
2.0576201887228566e-16
],
[
-1.6793450723673797,
2.910626058284177,
2.0576201887228566e-16
],
[
0,
0,
39.328969
]
] | [
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.346037 | 0 | 0.003136 | 36 | 36 | [
"Nb",
"S"
] |
mp-1080713 | mp-1080713 | Er2Ni2Sn | # generated using pymatgen
data_Er2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25686000
_cell_length_b 7.25686000
_cell_length_c 3.66742000
_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_Er2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25686000
_cell_length_b 7.25686000
_cell_length_c 3.66742000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8337099999999997,
4.893794164479999,
1.2653641644800004
],
[
1.8337099999999997,
2.3630658355199996,
5.991495835520001
],
[
1.83371,
1.26536416448,
2.36306583552
],
[
1.8337099999999995,
5.99149583552,
4.89379416448
],
[
3.6674199999999995,
... | [
[
3.66742,
0,
2.245647082064493e-16
],
[
-4.443545185430231e-16,
7.25686,
4.443545185430231e-16
],
[
0,
0,
7.25686
]
] | [
68,
68,
68,
68,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.60879 | 0 | 0 | 127 | 127 | [
"Er",
"Ni",
"Sn"
] |
mp-1209745 | mp-1209745 | Pr3NbSb5 | # generated using pymatgen
data_Pr3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51279600
_cell_length_b 9.51279600
_cell_length_c 6.27766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51279600
_cell_length_b 9.51279600
_cell_length_c 6.27766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.7082510000000015,
3.1302332053164896,
1.8072409851726594
],
[
1.5694170000000014,
5.108089790042205,
2.9491570177030613
],
[
4.708251000000001,
4.946925956104084e-16,
5.89831403184
],
[
1.5694170000000025,
8.238322995358695,
-1.1419160289642811
],
... | [
[
6.277668,
0,
3.8439630111548834e-16
],
[
3.1540985551680408e-15,
8.238322995358695,
-4.756397997124281
],
[
0,
0,
9.512796
]
] | [
59,
59,
59,
59,
59,
59,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.926069 | 0 | 0.060912 | 193 | 193 | [
"Nb",
"Pr",
"Sb"
] |
mp-30672 | mp-30672 | Ti3Ga | # generated using pymatgen
data_Ti3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69844823
_cell_length_b 5.69844823
_cell_length_c 4.65106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69844823
_cell_length_b 5.69844823
_cell_length_c 4.65106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.162765500000002,
4.0970524646516235,
-1.397854800051911
],
[
3.4882965,
0.8379483299150342,
1.4513691607976
],
[
3.4882965,
0.8379483299150348,
4.247079148469671
],
[
1.1627655000000015,
4.0970524646516235,
1.3978551876201593
],
[
1.16276550000... | [
[
4.651062,
0,
2.8479540954679433e-16
],
[
1.8893989571257534e-15,
4.935000794566658,
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],
[
0,
0,
5.69844823
]
] | [
22,
22,
22,
22,
22,
22,
31,
31
] | [
1,
1,
1
] | -0.32137 | 0 | 0 | 194 | 194 | [
"Ti",
"Ga"
] |
mp-865496 | mp-865496 | VIr3 | # generated using pymatgen
data_VIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46586033
_cell_length_b 5.46586033
_cell_length_c 4.35779100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000405
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46586033
_cell_length_b 5.46586033
_cell_length_c 4.35779100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.0894477500000015,
3.155715804092089,
2.2306440973108003e-7
],
[
3.2683432500000005,
1.5778579020460446,
2.732930276532205
],
[
3.2683432500000014,
3.9406859096388778,
-1.3596078821653366
],
[
3.2683432500000005,
1.5857755929985118,
1.1209187415840294e-... | [
[
4.357791,
0,
2.6683773997515717e-16
],
[
1.8122812125384094e-15,
4.7335737061381336,
-2.732929830403385
],
[
0,
0,
5.46586033
]
] | [
23,
23,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.518594 | 0 | 0 | 194 | 194 | [
"V",
"Ir"
] |
mp-31040 | mp-31040 | NbCl4 | # generated using pymatgen
data_NbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40952564
_cell_length_b 7.40952564
_cell_length_c 8.73878335
_cell_angle_alpha 55.08849152
_cell_angle_beta 55.08849152
_cell_angle_gamma 55.47407297
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.11623800
_cell_length_b 6.89699800
_cell_length_c 8.73878335
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.28654944
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.787339679839658,
0,
10.013891272958322
],
[
1.350306769423746,
0,
8.252106467295167
],
[
6.253594890884339,
5.268727785417823,
10.479841851585169
],
[
2.549332235777713,
1.2294484445298743,
2.5865098398044797
],
[
5.540416491284722,
1.41356... | [
[
6.137646449263404,
0,
3.1460892399590623
],
[
2.6652806773986484,
6.498176229947697,
2.3603082012833716
],
[
0,
0,
7.559954250147214
]
] | [
41,
41,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.746707 | 1.0799 | 0 | 12 | 12 | [
"Cl",
"Nb"
] |
mp-1216052 | mp-1216052 | Y3SiS2 | # generated using pymatgen
data_Y3SiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91270640
_cell_length_b 6.91270640
_cell_length_c 6.91270640
_cell_angle_alpha 146.16422034
_cell_angle_beta 131.91444671
_cell_angle_gamma 60.08880435
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3SiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02320800
_cell_length_b 5.63273000
_cell_length_c 11.96779801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4436616569201366,
0.8396016853603218,
1.1213116921629076
],
[
-0.34901013202342873,
2.548232039675133,
-1.147439420077362
],
[
0.7074127823310433,
4.256862393989945,
2.325758591250425
],
[
0,
0,
0
],
[
1.0506406927584468,
1.699278342729204,... | [
[
3.849094703298037,
0,
-1.1707572764319443
],
[
-0.6980202640468576,
5.096464079350266,
-2.294878840154724
],
[
0,
0,
6.9127064
]
] | [
39,
39,
39,
14,
16,
16
] | [
1,
1,
1
] | -1.8208 | 0 | 0 | 71 | 71 | [
"S",
"Si",
"Y"
] |
mp-1077922 | mp-1077922 | Tl2Rh3S2 | # generated using pymatgen
data_Tl2Rh3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79913612
_cell_length_b 5.79913612
_cell_length_c 5.79913632
_cell_angle_alpha 59.51498186
_cell_angle_beta 59.51498186
_cell_angle_gamma 59.51497541
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2Rh3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75657033
_cell_length_b 5.75657033
_cell_length_c 14.25677084
_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
],
[
3.339731912589369,
2.3529587613206995,
5.75672707995869
],
[
0,
0,
2.89956816
],
[
0.8409947957674117,
2.352958761320699,
4.328147619979345
],
[
2.498737116821957,
2.359259172955766e-17,
4.328147619979345
],
[
4.81331... | [
[
4.997474233643914,
0,
2.8571589199586898
],
[
1.6819895915348233,
4.705917522641398,
2.8571589199586898
],
[
0,
0,
5.79913632
]
] | [
81,
81,
45,
45,
45,
16,
16
] | [
1,
1,
1
] | -0.455035 | 0 | 0 | 166 | 166 | [
"Rh",
"S",
"Tl"
] |
mp-865911 | mp-865911 | YbPmHg2 | # generated using pymatgen
data_YbPmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34637356
_cell_length_b 5.34637356
_cell_length_c 5.34637356
_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_YbPmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56091400
_cell_length_b 7.56091400
_cell_length_c 7.56091400
_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
],
[
3.0867302140542976,
2.1826478660511963,
5.34637356
],
[
4.630095321081447,
3.2739717990767954,
8.01956034
],
[
1.5433651070271501,
1.0913239330255964,
2.67318678
]
] | [
[
4.630095321081447,
0,
2.6731867800000004
],
[
1.5433651070271488,
4.3652957321023935,
2.67318678
],
[
0,
0,
5.346373559999999
]
] | [
70,
61,
80,
80
] | [
1,
1,
1
] | -0.576319 | 0 | 0 | 225 | 225 | [
"Hg",
"Pm",
"Yb"
] |
mp-21096 | mp-21096 | CaMnSi | # generated using pymatgen
data_CaMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92172900
_cell_length_b 3.92172900
_cell_length_c 7.90564500
_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_CaMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92172900
_cell_length_b 3.92172900
_cell_length_c 7.90564500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2006832167433376e-16,
1.9608645,
2.524896994455
],
[
1.9608645,
0,
5.3807480055450005
],
[
1.9608644999999998,
1.9608645,
2.401366433486675e-16
],
[
0,
0,
0
],
[
-1.2006832167433376e-16,
1.9608645,
6.549905938949999
],
[
1.9608... | [
[
3.921729,
0,
2.401366433486675e-16
],
[
-2.401366433486675e-16,
3.921729,
2.401366433486675e-16
],
[
0,
0,
7.905645
]
] | [
20,
20,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.339014 | 0 | 0.047025 | 129 | 129 | [
"Ca",
"Mn",
"Si"
] |
mp-20824 | mp-20824 | Sr2CaTlCu2O7 | # generated using pymatgen
data_Sr2CaTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78195800
_cell_length_b 3.78195800
_cell_length_c 12.29058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2CaTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78195800
_cell_length_b 3.78195800
_cell_length_c 12.29058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.8909789999999997,
1.890979,
2.5695311530250002
],
[
1.8909789999999997,
1.890979,
9.721053846975002
],
[
1.8909789999999997,
1.890979,
6.1452925
],
[
0,
0,
0
],
[
0,
0,
4.385563411455
],
[
0,
0,
7.905021588545
],
[
... | [
[
3.781958,
0,
2.3157813796048626e-16
],
[
-2.3157813796048626e-16,
3.781958,
2.3157813796048626e-16
],
[
0,
0,
12.290585
]
] | [
38,
38,
20,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.045574 | 0 | 0.016702 | 123 | 123 | [
"Ca",
"Cu",
"O",
"Sr",
"Tl"
] |
mp-7693 | mp-7693 | BaTm2F8 | # generated using pymatgen
data_BaTm2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30157991
_cell_length_b 6.30157991
_cell_length_c 4.27151866
_cell_angle_alpha 85.05788967
_cell_angle_beta 85.05788967
_cell_angle_gamma 112.93238544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTm2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96235000
_cell_length_b 10.50548999
_cell_length_c 4.27151866
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.97167546
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.6162989993102592,
3.8869145151452074,
0.2020518408903646
],
[
1.882119475174742,
1.8670106083814286,
3.276163841901714
],
[
-0.19948954093599178,
1.5158715737930923,
3.9945597684055754
],
[
-0.5577302007075525,
4.23805354973354... | [
[
4.2556382161285455,
0,
-0.3679878206604717
],
[
-0.7572197416435443,
5.753925123526636,
-2.4553764065474497
],
[
0,
0,
6.30157991
]
] | [
56,
69,
69,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.431924 | 7.2461 | 0 | 12 | 12 | [
"Ba",
"F",
"Tm"
] |
mp-643912 | mp-643912 | Ca5Ge3H | # generated using pymatgen
data_Ca5Ge3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12021515
_cell_length_b 9.12021515
_cell_length_c 9.12021515
_cell_angle_alpha 129.78982959
_cell_angle_beta 129.78982959
_cell_angle_gamma 73.74298073
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca5Ge3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73904600
_cell_length_b 7.73904600
_cell_length_c 14.59204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7347391277915536,
3.418495181755723,
5.836694309543003
],
[
0,
0,
0
],
[
2.58015435488986,
4.673281186180615,
2.4542040152385067
],
[
1.2581176447046536,
0.12465884529790486,
5.7377365288685285
],
[
-0.6695149426931722,
3.5431471900632636,
... | [
[
7.007947196081035,
0,
-3.2835208411091275
],
[
-1.538468940497927,
6.836990363511446,
-3.283520839804861
],
[
0,
0,
9.120215149999998
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
1,
1
] | [
1,
1,
1
] | -0.651522 | 0 | 0 | 140 | 140 | [
"Ca",
"Ge",
"H"
] |
mp-989614 | mp-989614 | LaReN3 | # generated using pymatgen
data_LaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37465400
_cell_length_b 7.06315100
_cell_length_c 11.27883928
_cell_angle_alpha 59.18720810
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06315100
_cell_length_b 5.37465400
_cell_length_c 11.27883928
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.81279190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8074317668699984,
4.283813609935621,
7.574094883423561
],
[
1.5672222331299996,
2.7179297266540368,
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],
[
4.25454923313,
0.7829419416407919,
3.152901442943004
],
[
1.1201047668699997,
6.218497986070948,
5.689102267919931
],
[
3... | [
[
5.374654,
0,
3.291026408812259e-16
],
[
-4.287331282802917e-16,
7.001743336589659,
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],
[
0,
0,
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]
] | [
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57,
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75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.91692 | 1.4051 | 0.042172 | 14 | 14 | [
"La",
"N",
"Re"
] |
mp-863703 | mp-863703 | Pm2MgSn | # generated using pymatgen
data_Pm2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41774892
_cell_length_b 5.41774892
_cell_length_c 5.41774892
_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_Pm2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66185400
_cell_length_b 7.66185400
_cell_length_c 7.66185400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5639693986819039,
1.1058933673762197,
2.708874460000002
],
[
4.6919081960457065,
3.3176801021286604,
8.126623380000002
],
[
0,
0,
0
],
[
3.127938797363805,
2.2117867347524403,
5.417748920000001
]
] | [
[
4.691908196045707,
0,
2.70887446
],
[
1.5639693986819012,
4.4235734695048805,
2.7088744600000005
],
[
0,
0,
5.41774892
]
] | [
61,
61,
12,
50
] | [
1,
1,
1
] | -0.438303 | 0 | 0 | 225 | 225 | [
"Pm",
"Mg",
"Sn"
] |
mp-850922 | mp-850922 | Li3Fe2(SiO4)2 | # generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03299500
_cell_length_b 5.31562267
_cell_length_c 6.72296060
_cell_angle_alpha 91.27383407
_cell_angle_beta 90.81765857
_cell_angle_gamma 90.22412317
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03299500
_cell_length_b 5.31562267
_cell_length_c 6.72296060
_cell_angle_alpha 91.27383407
_cell_angle_beta 90.81765857
_cell_angle_gamma 90.22412317
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.4670040705943563,
0.8504093735406181,
3.3657596837191286
],
[
2.470851768639709,
3.4513630385071927,
1.8340118739597633
],
[
4.98580326440088,
4.483079069780934,
3.2526536428210346
],
[
2.4934420351080635,
0.9771438804908047,
6.589725580741919
],
[... | [
[
5.032482507099082,
0,
-0.07182259927583565
],
[
-0.022481622121076246,
5.314261445412051,
-0.11817036977069727
],
[
0,
0,
6.7229606
]
] | [
3,
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.48285 | 1.8551 | 0.073517 | 1 | 1 | [
"Fe",
"Li",
"O",
"Si"
] |
mp-38972 | mp-38972 | Ba3Re2O9 | # generated using pymatgen
data_Ba3Re2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78281251
_cell_length_b 7.78281251
_cell_length_c 7.78281186
_cell_angle_alpha 43.57747977
_cell_angle_beta 43.57747977
_cell_angle_gamma 43.57747918
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Re2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77773192
_cell_length_b 5.77773192
_cell_length_c 21.09509297
_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
],
[
1.6088237074679865,
1.0280735591687318,
3.758172133803382
],
[
6.0099753712997375,
3.8405057942692524,
8.313857508755671
],
[
2.9811827479282593,
1.9050410209448085,
8.10788521038594
],
[
4.637616330839466,
2.9635383324931746,
... | [
[
5.3649639187346025,
0,
2.144608891279527
],
[
2.253835160033122,
4.868579353437984,
2.1446088912795274
],
[
0,
0,
7.78281186
]
] | [
56,
56,
56,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.687101 | 0 | 0 | 166 | 166 | [
"Ba",
"O",
"Re"
] |
mp-568924 | mp-568924 | PrB2Rh2C | # generated using pymatgen
data_PrB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83037881
_cell_length_b 5.83037881
_cell_length_c 5.83037881
_cell_angle_alpha 140.99865390
_cell_angle_beta 140.99865390
_cell_angle_gamma 56.34007755
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89257000
_cell_length_b 3.89257000
_cell_length_c 10.27954600
_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
],
[
2.0732330109583574,
2.351803050498802,
0.024032046240647212
],
[
1.135887437429612,
1.2885110000903255,
3.2075274269732637
],
[
0.572198974402137,
2.730235537941846,
1.6157797365680058
],
[
2.636921473985833,
0.910078512647282,
... | [
[
3.669282723777681,
0,
-1.2994096683151446
],
[
-0.4601622753897108,
3.640314050589128,
-1.299409668470945
],
[
0,
0,
5.83037881
]
] | [
59,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | -0.566107 | 0 | 0 | 139 | 139 | [
"B",
"C",
"Pr",
"Rh"
] |
mp-1184638 | mp-1184638 | HoAl3 | # generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23658471
_cell_length_b 6.23658471
_cell_length_c 4.62574500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000756
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23658471
_cell_length_b 6.23658471
_cell_length_c 4.62574500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.469308750000001,
1.800346793421526,
3.118292592550173
],
[
1.1564362500000014,
3.600693586843051,
4.7510034517201587e-7
],
[
1.1564362500000003,
0.8007906530203085,
1.387010308581132
],
[
1.156436250000002,
3.7994590742239613,
3.1182928563268346
],
... | [
[
4.625745,
0,
2.8324519039609366e-16
],
[
2.067825414152147e-15,
5.401040380264577,
-3.118291642349482
],
[
0,
0,
6.23658471
]
] | [
67,
67,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.420445 | 0 | 0.001726 | 194 | 194 | [
"Al",
"Ho"
] |
mp-19974 | mp-19974 | In2Ag | # generated using pymatgen
data_In2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71559197
_cell_length_b 5.71559197
_cell_length_c 5.71559197
_cell_angle_alpha 105.23430561
_cell_angle_beta 105.23430561
_cell_angle_gamma 118.32459598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94030600
_cell_length_b 6.94030600
_cell_length_c 5.85971600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
2.5467838217234786,
2.934846756464874,
0.6049946430340523
],
[
3.1142463330792234,
0.6961951714964907,
3.4172791185959297
],
[
-0.8191404517528665,
3.7811169530645254,
-0.7054242736072539
],
[
-0.25167794039712177,
1.542465368096142,
2.1068602019546234
... | [
[
5.514742278336525,
0,
-1.5018685629078403
],
[
-3.2196363970101687,
4.477312124561016,
-1.5018685621034848
],
[
0,
0,
5.715591970000001
]
] | [
49,
49,
49,
49,
47,
47
] | [
1,
1,
1
] | -0.013565 | 0 | 0.002452 | 140 | 140 | [
"In",
"Ag"
] |
mp-1102568 | mp-1102568 | EuZnAu | # generated using pymatgen
data_EuZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69267200
_cell_length_b 7.54551500
_cell_length_c 8.01150300
_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_EuZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69267200
_cell_length_b 7.54551500
_cell_length_c 8.01150300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.173168,
0.039508316540000005,
2.4168861905309997
],
[
1.1731679999999998,
3.81226581654,
1.5888653094690002
],
[
3.5195039999999995,
7.50600668346,
5.5946168094690005
],
[
3.5195039999999995,
3.73324918346,
6.422637690530999
],
[
1.173167999999... | [
[
4.692672,
0,
2.873432872124204e-16
],
[
-4.62029539633417e-16,
7.545515,
4.62029539633417e-16
],
[
0,
0,
8.011503
]
] | [
63,
63,
63,
63,
30,
30,
30,
30,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.621802 | 0 | 0 | 62 | 62 | [
"Au",
"Eu",
"Zn"
] |
mp-867846 | mp-867846 | TaTiRe2 | # generated using pymatgen
data_TaTiRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47921882
_cell_length_b 4.47921882
_cell_length_c 4.47921882
_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_TaTiRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33457200
_cell_length_b 6.33457200
_cell_length_c 6.33457200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.586078191486237,
1.8286334258785615,
4.479218819999999
],
[
0,
0,
0
],
[
3.879117287229356,
2.742950138817842,
6.71882823
],
[
1.2930390957431184,
0.9143167129392803,
2.2396094099999995
]
] | [
[
3.8791172872293562,
0,
2.2396094100000004
],
[
1.293039095743118,
3.657266851757123,
2.23960941
],
[
0,
0,
4.479218819999999
]
] | [
73,
22,
75,
75
] | [
1,
1,
1
] | -0.451877 | 0 | 0 | 225 | 225 | [
"Ta",
"Ti",
"Re"
] |
mp-639347 | mp-639347 | BaEuFe2O5 | # generated using pymatgen
data_BaEuFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97308729
_cell_length_b 3.99225787
_cell_length_c 7.74381045
_cell_angle_alpha 89.85973217
_cell_angle_beta 89.82824116
_cell_angle_gamma 89.67442042
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaEuFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98267258
_cell_length_b 3.98267258
_cell_length_c 7.74381045
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.002620916097448937,
0.0032695967444090236,
7.658791473277641
],
[
3.993889246216283,
3.989894097038434,
3.9186835032006684
],
[
2.000567685714679,
1.9980310088184305,
1.9454444829385917
],
[
1.9985977928621388,
1.9960628632811979,
5.726326013551212
]... | [
[
3.9730694378421707,
0,
0.011910333498548913
],
[
0.022656429380116593,
3.992181617105035,
0.009773578326677041
],
[
0,
0,
7.74381045
]
] | [
56,
63,
26,
26,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.361748 | 0 | 0.007883 | 99 | 99 | [
"Ba",
"Eu",
"Fe",
"O"
] |
mp-1221272 | mp-1221272 | Na2Zn3SiAs4 | # generated using pymatgen
data_Na2Zn3SiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52800447
_cell_length_b 8.52800447
_cell_length_c 7.12865940
_cell_angle_alpha 65.38518368
_cell_angle_beta 65.38518368
_cell_angle_gamma 27.70359990
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na2Zn3SiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.55999001
_cell_length_b 4.08340200
_cell_length_c 7.12865940
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.40359045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6383179932802974,
3.252272253229585,
-1.883904872795981
],
[
0.016371434210250405,
0.03635672819414468,
0.0663933619041746
],
[
2.837383018077962,
3.102608229728294,
2.978830860410709
],
[
2.6680207434726433,
0.17848024005616098,
2.2919923924807333
]... | [
[
3.9646494435335313,
0,
-0.9776127563053234
],
[
-0.7321524462813906,
6.439378001088157,
-2.969199992542508
],
[
0,
0,
8.52800447
]
] | [
11,
11,
30,
30,
30,
14,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.284479 | 0 | 0.049245 | 8 | 8 | [
"As",
"Na",
"Si",
"Zn"
] |
mp-754114 | mp-754114 | SrSc2O4 | # generated using pymatgen
data_SrSc2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59780831
_cell_length_b 6.59780831
_cell_length_c 6.59780831
_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_SrSc2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33070999
_cell_length_b 9.33070999
_cell_length_c 9.33070999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8092464038400498,
2.69354396336577,
6.597808310000001
],
[
1.9046232019200253,
1.346771981682886,
3.298904155000002
],
[
6.666181206720086,
4.713701935890095,
8.2472603875
],
[
3.8092464038400493,
4.713701935890095,
9.896712465
],
[
5.713869605... | [
[
5.713869605760074,
0,
3.2989041550000007
],
[
1.9046232019200247,
5.387087926731537,
3.2989041550000002
],
[
0,
0,
6.59780831
]
] | [
38,
38,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.707217 | 3.6069 | 0.031013 | 227 | 227 | [
"O",
"Sc",
"Sr"
] |
mp-754029 | mp-754029 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14209800
_cell_length_b 5.17009993
_cell_length_c 6.00615782
_cell_angle_alpha 106.85053440
_cell_angle_beta 90.02622410
_cell_angle_gamma 100.02196193
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14209800
_cell_length_b 5.17009993
_cell_length_c 6.00615782
_cell_angle_alpha 106.85053440
_cell_angle_beta 90.02622410
_cell_angle_gamma 100.02196193
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.5593636391100554,
0.016489189290478108,
4.528625524759966
],
[
0,
0,
3.00307891
],
[
1.682317784430751,
4.849013699608344,
-0.023509280887622643
],
[
3.4068967053992916,
2.4356026291423056,
2.999572406738534
],
[
0.... | [
[
5.142097461400102,
0,
-0.002353522172130852
],
[
-0.9004160378592956,
4.865502888898822,
-1.4986880539555256
],
[
0,
0,
6.00615782
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.445048 | 1.7751 | 0.006154 | 2 | 2 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1225676 | mp-1225676 | Cu3Te2 | # generated using pymatgen
data_Cu3Te2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04823800
_cell_length_b 4.04823800
_cell_length_c 6.04483500
_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_Cu3Te2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04823800
_cell_length_b 4.04823800
_cell_length_c 6.04483500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.024119,
0,
5.998174918635
],
[
-1.2394154272216706e-16,
2.024119,
5.998174918635
],
[
0,
0,
1.650161372145
],
[
0,
0,
4.34488232196
],
[
2.024119,
2.024119,
1.77521087379
]
] | [
[
4.048238,
0,
2.478830854443341e-16
],
[
-2.478830854443341e-16,
4.048238,
2.478830854443341e-16
],
[
0,
0,
6.044835
]
] | [
29,
29,
29,
52,
52
] | [
1,
1,
1
] | -0.201832 | 0 | 0.019754 | 99 | 99 | [
"Cu",
"Te"
] |
mp-4823 | mp-4823 | Na2PdC2 | # generated using pymatgen
data_Na2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51209844
_cell_length_b 4.51209844
_cell_length_c 5.28300100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000645
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51209844
_cell_length_b 4.51209844
_cell_length_c 5.28300100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.150109062528467e-16,
2.6050613336013835,
1.4787066968990006
],
[
2.256049000053886,
1.3025306668006915,
3.804294303101001
],
[
0,
0,
0
],
[
0,
0,
2.00711773992
],
[
0,
0,
3.27588326008
]
] | [
[
4.512098000107773,
0,
1.2781733364805123e-15
],
[
-2.256049000053888,
3.9075920004020746,
2.762863455991883e-16
],
[
0,
0,
5.283001
]
] | [
11,
11,
46,
6,
6
] | [
1,
1,
1
] | 0.031964 | 0 | 0.043795 | 164 | 164 | [
"Na",
"Pd",
"C"
] |
mp-1101777 | mp-1101777 | Pr3(AgSn)4 | # generated using pymatgen
data_Pr3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99606680
_cell_length_b 8.99606680
_cell_length_c 8.99606680
_cell_angle_alpha 149.50801902
_cell_angle_beta 131.20793128
_cell_angle_gamma 58.63461991
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Pr3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73127800
_cell_length_b 7.43149600
_cell_length_c 15.68772600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.146456511403769,
3.3580233194990976,
6.2171546907619595
],
[
0.4822025076301267,
0.8686601883346666,
1.7691861792173136
],
[
3.245946398208902,
5.84738645066353,
2.9132107655914625
],
[
1.066518871933647,
3.520430759323353,
3.913015964450558
],
[
... | [
[
4.564764116968511,
0,
-1.244154363284855
],
[
-0.8366152111294833,
6.716046638998195,
-3.0695154919063694
],
[
0,
0,
8.9960668
]
] | [
59,
59,
59,
47,
47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.55987 | 0 | 0 | 71 | 71 | [
"Ag",
"Pr",
"Sn"
] |
mp-1184246 | mp-1184246 | ErThRu2 | # generated using pymatgen
data_ErThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90746390
_cell_length_b 4.90746390
_cell_length_c 4.90746390
_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_ErThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94020200
_cell_length_b 6.94020200
_cell_length_c 6.94020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8333256037033694,
2.0034637476881216,
4.9074639
],
[
0,
0,
0
],
[
4.249988405555054,
3.0051956215321827,
7.361195849999999
],
[
1.4166628018516847,
1.0017318738440608,
2.453731949999999
]
] | [
[
4.2499884055550545,
0,
2.45373195
],
[
1.416662801851684,
4.006927495376243,
2.45373195
],
[
0,
0,
4.907463899999999
]
] | [
68,
90,
44,
44
] | [
1,
1,
1
] | -0.463076 | 0 | 0 | 225 | 225 | [
"Er",
"Ru",
"Th"
] |
mp-754019 | mp-754019 | Na4NpO5 | # generated using pymatgen
data_Na4NpO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87879828
_cell_length_b 5.87879828
_cell_length_c 5.87879828
_cell_angle_alpha 98.98638941
_cell_angle_beta 98.98638941
_cell_angle_gamma 133.44045298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na4NpO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63701000
_cell_length_b 7.63701000
_cell_length_c 4.64685200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8416626259101156,
3.23091782508829,
2.8286805261369343
],
[
2.5611368741617535,
2.1692637317417347,
5.804919730345952
],
[
1.2769273784316737,
1.0800795128184595,
2.910922530981293
],
[
5.125872121640195,
4.320102044011565,
5.722677725501593
],
[
... | [
[
4.268532999653431,
0,
1.8365346508188647
],
[
2.1342665004184385,
5.400181556830025,
0.9182673256640206
],
[
0,
0,
5.878798280000001
]
] | [
11,
11,
11,
11,
93,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.57067 | 0.6936 | 0 | 87 | 87 | [
"Na",
"Np",
"O"
] |
mp-9702 | mp-9702 | Sr3BPO3 | # generated using pymatgen
data_Sr3BPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30854180
_cell_length_b 5.30854180
_cell_length_c 12.78243700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr3BPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30854180
_cell_length_b 5.30854180
_cell_length_c 12.78243700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.654270999094647,
1.5324439995464156,
7.6734886676550005
],
[
0,
0,
9.58682775
],
[
0,
0,
3.19560925
],
[
-8.625893332277404e-16,
3.0648879990928326,
1.282270167655
],
[
-8.625893332277404e-16,
3.0648879990928326,
5.108948332345
],
[... | [
[
5.308541998189294,
0,
1.5037875590269688e-15
],
[
-2.6542709990946483,
4.597331998639248,
3.250544361754965e-16
],
[
0,
0,
12.782437
]
] | [
38,
38,
38,
38,
38,
38,
5,
5,
15,
15,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.589158 | 2.0115 | 0 | 194 | 194 | [
"B",
"O",
"P",
"Sr"
] |
mp-1105175 | mp-1105175 | LaCrTeO6 | # generated using pymatgen
data_LaCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24948642
_cell_length_b 5.24984843
_cell_length_c 10.43672802
_cell_angle_alpha 89.99509245
_cell_angle_beta 89.99923270
_cell_angle_gamma 120.00074892
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24966742
_cell_length_b 5.24966742
_cell_length_c 10.43672802
_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
],
[
0,
0,
5.21836401
],
[
2.6246833262330402,
1.5154541628876008,
7.8279097580101675
],
[
5.2493666524660805,
3.0309083257752016,
2.6094085280753734
],
[
2.6246833262330402,
1.5154541628876008,
2.6093996338178864
],
[
5.2... | [
[
5.2496079826736795,
0,
0.0005199654287682827
],
[
2.624441996025441,
4.546362488662803,
0.00007030065677180697
],
[
0,
0,
10.43672802
]
] | [
57,
57,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.554333 | 2.7704 | 0 | 163 | 163 | [
"Cr",
"La",
"O",
"Te"
] |
mp-764274 | mp-764274 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76918100
_cell_length_b 8.76918100
_cell_length_c 4.02668900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76918100
_cell_length_b 8.76918100
_cell_length_c 4.02668900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
0.7458958169819997,
7.652320569478001,
5.501450930522
],
[
3.280793183018,
3.267730069478,
7.652320569478001
],
[
3.2807931830179995,
5.501450930521999,
1.1168604305220005
],
[
0.745895816982,
1.116860430522,
3.267730069478
],
[
3.157391271924,
... | [
[
4.026689,
0,
2.4656358975059285e-16
],
[
-5.369574721396893e-16,
8.769181,
5.369574721396893e-16
],
[
0,
0,
8.769181
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.702766 | 3.4051 | 0.011311 | 113 | 113 | [
"F",
"O",
"V"
] |
mp-1189329 | mp-1189329 | Y3Co | # generated using pymatgen
data_Y3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49634700
_cell_length_b 6.33830200
_cell_length_c 7.01268704
_cell_angle_alpha 89.99419091
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | # generated using pymatgen
data_Y3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33830200
_cell_length_b 9.49634700
_cell_length_c 7.01268704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00580909
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | [
[
2.3249703762510974,
0.30078817097370775,
4.646980426368
],
[
0.8978158478041232,
3.8302875654390864,
4.632963818196
],
[
4.0140426242873986,
6.711898832982921,
9.395153926368002
],
[
5.4411971527343725,
3.182399438517542,
9.381137318196
],
[
5.22... | [
[
6.338302,
0,
3.881090628164633e-16
],
[
0.0007110005384959249,
7.0126870039566285,
4.2940323684790637e-16
],
[
0,
0,
9.496347
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.142648 | 0 | 0.001556 | 4 | 4 | [
"Co",
"Y"
] |
mp-1519609 | mp-1519609 | NaSrCeSbO6 | # generated using pymatgen
data_NaSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95381250
_cell_length_b 5.95381250
_cell_length_c 5.95381250
_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_NaSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41996239
_cell_length_b 8.41996239
_cell_length_c 8.41996239
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.1561528743693374,
3.6459506623010673,
8.930718749999999
],
[
1.7187176247897784,
1.2153168874336875,
2.9769062499999985
],
[
0,
0,
0
],
[
3.437435249579558,
2.4306337748673776,
5.953812499999998
],
[
2.6210943924872927,
3.5851140864865325,
... | [
[
5.156152874369338,
0,
2.9769062499999994
],
[
1.718717624789778,
4.861267549734756,
2.97690625
],
[
0,
0,
5.953812499999999
]
] | [
11,
38,
58,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.800801 | 1.9744 | 0.074238 | 216 | 216 | [
"Ce",
"Na",
"O",
"Sb",
"Sr"
] |
mp-3048 | mp-3048 | U2SeN2 | # generated using pymatgen
data_U2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84083639
_cell_length_b 3.84083639
_cell_length_c 6.85611100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000675
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84083639
_cell_length_b 3.84083639
_cell_length_c 6.85611100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.891738208073648e-16,
2.217507999094453,
2.0252197721790006
],
[
1.9204179990669992,
1.1087539995472264,
4.8308912278210006
],
[
0,
0,
0
],
[
1.9204179990669992,
1.1087539995472264,
2.5625811840260013
],
[
5.891738208073648e-16,
2.2175079990... | [
[
3.840835998133997,
0,
1.088020287345738e-15
],
[
-1.920417999066998,
3.3262619986416797,
2.3518339955310876e-16
],
[
0,
0,
6.856111
]
] | [
92,
92,
34,
7,
7
] | [
1,
1,
1
] | -1.726955 | 0 | 0 | 164 | 164 | [
"U",
"Se",
"N"
] |
mp-1216998 | mp-1216998 | Zr5Ti5Pb6 | # generated using pymatgen
data_Zr5Ti5Pb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78037828
_cell_length_b 8.62784576
_cell_length_c 8.53577034
_cell_angle_alpha 120.35747552
_cell_angle_beta 90.03812973
_cell_angle_gamma 89.92455887
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr5Ti5Pb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62784576
_cell_length_b 14.73084477
_cell_length_c 5.78037828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4459611001979211,
1.7754373372958274,
-0.9806412952088825
],
[
1.443957936733456,
0.012306367541450494,
2.0296440397624997
],
[
4.338196333015602,
1.8063856554263833,
1.06088512787039
],
[
4.342977024748049,
5.7038710702644435,
-3.1888093914870286
],... | [
[
5.780377000004497,
0,
0.0038467797928348757
],
[
0.00845841217972924,
7.44486844612848,
-4.175313399098752
],
[
0,
0,
8.53577034
]
] | [
40,
40,
40,
40,
40,
22,
22,
22,
22,
22,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.151465 | 0 | 0 | 38 | 38 | [
"Pb",
"Ti",
"Zr"
] |
mp-774043 | mp-774043 | MnV(P2O7)2 | # generated using pymatgen
data_MnV(P2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83687743
_cell_length_b 8.16856513
_cell_length_c 7.03519787
_cell_angle_alpha 92.61789951
_cell_angle_beta 106.54973390
_cell_angle_gamma 88.63253215
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnV(P2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83687743
_cell_length_b 7.03519787
_cell_length_c 8.16856513
_cell_angle_alpha 87.38210049
_cell_angle_beta 88.63253215
_cell_angle_gamma 73.45026610
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.262059111942259,
4.930676198467907,
0.3584025296777774
],
[
1.5680068456388225,
1.8644323627075858,
4.233973127820094
],
[
2.8745079881271116,
3.3304485692648336,
1.6934192094625415
],
[
2.9516878846255907,
5.9990309270220346,
6.611252517846478
],
... | [
[
4.835499892420289,
0,
0.11542990620624427
],
[
1.9968588459219048,
6.738197743037794,
0.3213331530302436
],
[
0,
0,
8.16856513
]
] | [
25,
23,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.499667 | 1.0275 | 0.009545 | 1 | 1 | [
"Mn",
"O",
"P",
"V"
] |
mp-867203 | mp-867203 | Sr2CdAs2 | # generated using pymatgen
data_Sr2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83742607
_cell_length_b 8.83742607
_cell_length_c 7.68813700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.61966630
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48220000
_cell_length_b 17.09708400
_cell_length_c 7.68813700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.315896220444583,
1.814308074356,
-0.003578357108805758
],
[
3.047325884861563,
6.862815493049999,
2.78641638061322
],
[
1.2883567732118226,
3.0187469930499997,
4.914359906956581
],
[
2.0197864376288033,
5.658376574356,
7.704354644678607
],
[
0.... | [
[
4.335682658073384,
0,
-1.1366497824301984
],
[
1.2363467243516986e-15,
7.688137,
4.707626184228168e-16
],
[
0,
0,
8.83742607
]
] | [
38,
38,
38,
38,
48,
48,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.951263 | 1.066 | 0 | 36 | 36 | [
"As",
"Cd",
"Sr"
] |
mp-1247419 | mp-1247419 | Ge2SeN2 | # generated using pymatgen
data_Ge2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36475626
_cell_length_b 5.90307795
_cell_length_c 5.18323700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.62817274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90307795
_cell_length_b 11.27803833
_cell_length_c 5.18323700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.32136835164,
1.745867953842523,
1.4274582876152266
],
[
4.321368351640001,
5.052007427298213,
1.3791980960710404
],
[
1.7297498516400007,
3.484115821324629,
2.1998536593639044
],
[
1.72974985164,
0.177976347868938,
2.248113850908091
],
[
3.4936... | [
[
5.183237,
0,
1.468291541961411e-15
],
[
8.410455366287617e-16,
5.229983775167152,
-2.7374438798383705
],
[
0,
0,
6.3647558268175
]
] | [
32,
32,
32,
32,
34,
34,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.280039 | 1.6955 | 0.065152 | 36 | 36 | [
"Ge",
"N",
"Se"
] |
mp-1187336 | mp-1187336 | TbErIn2 | # generated using pymatgen
data_TbErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30464153
_cell_length_b 5.30464153
_cell_length_c 5.30464153
_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_TbErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50189600
_cell_length_b 7.50189600
_cell_length_c 7.50189600
_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
],
[
3.0626362152999675,
2.1656108361461115,
5.30464153
],
[
4.593954322949952,
3.2484162542191664,
7.956962295
],
[
1.5313181076499842,
1.0828054180730557,
2.6523207650000007
]
] | [
[
4.593954322949952,
0,
2.6523207650000002
],
[
1.5313181076499842,
4.331221672292221,
2.6523207650000002
],
[
0,
0,
5.30464153
]
] | [
65,
68,
49,
49
] | [
1,
1,
1
] | -0.449997 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Tb"
] |
mp-1026916 | mp-1026916 | MoSeS | # generated using pymatgen
data_MoSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25647828
_cell_length_b 3.25647828
_cell_length_c 36.82155300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000572
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25647828
_cell_length_b 3.25647828
_cell_length_c 36.82155300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6282389992260737,
0.940064332876038,
10.376902780247999
],
[
1.6282389992260737,
0.940064332876038,
33.363420028452005
],
[
8.004056306345514e-16,
1.8801286657520762,
3.4581329715480007
],
[
8.004056306345514e-16,
1.8801286657520762,
26.444650219752
... | [
[
3.256477998452146,
0,
9.224851384782735e-16
],
[
-1.6282389992260726,
2.8201929986281145,
1.994017851047439e-16
],
[
0,
0,
36.821553
]
] | [
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.081059 | 0.6843 | 0.013582 | 164 | 164 | [
"Mo",
"S",
"Se"
] |
mp-866153 | mp-866153 | TiAlRh2 | # generated using pymatgen
data_TiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33337522
_cell_length_b 4.33337522
_cell_length_c 4.33337522
_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_TiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12831801
_cell_length_b 6.12831801
_cell_length_c 6.12831801
_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
],
[
2.501875349766653,
1.7690930255034658,
4.33337522
],
[
3.7528130246499796,
2.6536395382551987,
6.50006283
],
[
1.2509376748833267,
0.8845465127517337,
2.166687610000001
]
] | [
[
3.75281302464998,
0,
2.1666876100000003
],
[
1.2509376748833256,
3.5381860510069316,
2.1666876100000008
],
[
0,
0,
4.333375219999999
]
] | [
22,
13,
45,
45
] | [
1,
1,
1
] | -0.98301 | 0 | 0 | 225 | 225 | [
"Ti",
"Al",
"Rh"
] |
mp-1187259 | mp-1187259 | SrEu | # generated using pymatgen
data_SrEu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10679766
_cell_length_b 4.10679766
_cell_length_c 6.79814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999447
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrEu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10679766
_cell_length_b 4.10679766
_cell_length_c 6.79814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.053399001635229,
1.185530334222945,
6.798141000000001
],
[
7.006254823451523e-17,
2.371060668445891,
3.3990705000000005
]
] | [
[
4.106798003270458,
0,
1.1633611916155917e-15
],
[
-2.0533990016352295,
3.5565910026688363,
2.51468830453242e-16
],
[
0,
0,
6.798141
]
] | [
38,
63
] | [
1,
1,
1
] | 0.051837 | 0 | 0.051837 | 187 | 187 | [
"Eu",
"Sr"
] |
mp-25416 | mp-25416 | LiPWO4F | # generated using pymatgen
data_LiPWO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28562200
_cell_length_b 5.63568460
_cell_length_c 7.67367708
_cell_angle_alpha 106.77923687
_cell_angle_beta 108.12026302
_cell_angle_gamma 97.31728071
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiPWO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28562200
_cell_length_b 5.63568460
_cell_length_c 7.67367708
_cell_angle_alpha 106.77923687
_cell_angle_beta 108.12026302
_cell_angle_gamma 97.31728071
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5918009982250813,
3.1454385859277663,
-0.11073820939958942
],
[
3.144045571018447,
2.0944089981276037,
4.513583608880874
],
[
0.7821097481709589,
3.31235393071785,
4.340350538683243
],
[
2.953736821072569,
1.9274936533375198,
0.06249486079804209
],
... | [
[
5.023485802636678,
0,
-1.6438948620856906
],
[
-1.28763923339315,
5.2398475840553695,
-1.6269368184330246
],
[
0,
0,
7.67367708
]
] | [
3,
3,
15,
15,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.51951 | 3.1097 | 0.054531 | 2 | 2 | [
"F",
"Li",
"O",
"P",
"W"
] |
mp-1027376 | mp-1027376 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25312758
_cell_length_b 3.25312758
_cell_length_c 36.87998600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999137
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25312758
_cell_length_b 3.25312758
_cell_length_c 36.87998600
_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,
33.416328354838
],
[
1.6265640021728864,
0.9390970011779035,
26.48702154527
],
[
0,
0,
19.558599855366
],
[
1.6265640021728864,
0.9390970011779035,
12.629698725644003
],
[
0,
0,
24.79109538906
],
[
0,
0,
10.919204974... | [
[
3.253128004345773,
0,
9.21536162382446e-16
],
[
-1.626564002172885,
2.81729100353371,
1.9919661390324874e-16
],
[
0,
0,
36.879986
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.039595 | 0.5969 | 0.076382 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1180216 | mp-1180216 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63424700
_cell_length_b 7.63424700
_cell_length_c 3.79454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.04108063
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81762600
_cell_length_b 14.78352599
_cell_length_c 3.79454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.8459080000000005,
3.310189985130759,
5.184263694078932
],
[
0.9486360000000001,
0.38617805052515075,
1.4954511652537847
],
[
2.845908,
0.2559660937331,
0.9912132308350718
],
[
0.9486360000000006,
3.440401941922809,
5.688501628497645
],
[
2.8459... | [
[
3.794544,
0,
2.323488081911897e-16
],
[
5.944213159679006e-16,
3.6963680356559103,
-0.9545321406672841
],
[
0,
0,
7.634247
]
] | [
42,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.874451 | 0.474 | 0.050123 | 63 | 63 | [
"Mo",
"O"
] |
mp-1188199 | mp-1188199 | Pr(YS2)3 | # generated using pymatgen
data_Pr(YS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00831100
_cell_length_b 11.14797500
_cell_length_c 11.36883034
_cell_angle_alpha 71.07795131
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(YS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14797500
_cell_length_b 4.00831100
_cell_length_c 11.36883034
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.92204869
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.0020777499999993,
4.7576650548621044,
7.5335578835965205
],
[
3.0062332499999997,
5.787880490255758,
0.22019074827157914
],
[
1.002077749999999,
8.645554604253977,
8.392674509321285
],
[
3.00623325,
1.8999909408638858,
-0.6389258774531853
],
[
... | [
[
4.008311,
0,
2.4543826180685634e-16
],
[
-6.45728429854561e-16,
10.545545545117863,
-3.615081708131901
],
[
0,
0,
11.36883034
]
] | [
59,
59,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.386525 | 1.0438 | 0 | 11 | 11 | [
"Pr",
"S",
"Y"
] |
mp-5190 | mp-5190 | ZnSnAs2 | # generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29898129
_cell_length_b 7.29898129
_cell_length_c 7.29898129
_cell_angle_alpha 131.91820410
_cell_angle_beta 131.91820410
_cell_angle_gamma 70.35824534
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94704400
_cell_length_b 5.94704400
_cell_length_c 11.93171600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.80318671812819,
1.3306376687940786,
1.226732525991519
],
[
0,
0,
0
],
[
0.5472260689643986,
3.991913006382236,
1.226732526511067
],
[
2.1752063935462944,
2.6612753375881573,
4.876223171251293
],
[
-0.12459356778589425,
3.326594171985197,
... | [
[
5.4311670427100855,
0,
-2.4227581192682552
],
[
-1.0807542556174967,
5.3225506751763145,
-2.422758118229159
],
[
0,
0,
7.29898129
]
] | [
30,
30,
50,
50,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.192217 | 0.3921 | 0 | 122 | 122 | [
"Zn",
"Sn",
"As"
] |
mp-5078 | mp-5078 | SrZnF4 | # generated using pymatgen
data_SrZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10849684
_cell_length_b 7.10849684
_cell_length_c 7.10849684
_cell_angle_alpha 134.16504007
_cell_angle_beta 134.16504007
_cell_angle_gamma 66.83034403
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53616800
_cell_length_b 5.53616800
_cell_length_c 11.86695399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.596528393551924,
1.254266147869049,
1.3984370867401785
],
[
0,
0,
0
],
[
0.5912257856072543,
3.762798443607148,
1.3984370870796896
],
[
2.0938770895795895,
2.508532295738098,
4.952685506909934
],
[
1.856482343774678,
1.6354275960772697,
... | [
[
5.099179697524259,
0,
-2.155811333429577
],
[
-0.9114255183650803,
5.017064591476197,
-2.155811332750555
],
[
0,
0,
7.108496840000001
]
] | [
38,
38,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.418356 | 5.0628 | 0 | 88 | 88 | [
"Sr",
"Zn",
"F"
] |
mp-3435 | mp-3435 | Nd3Cu3Sb4 | # generated using pymatgen
data_Nd3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46219749
_cell_length_b 8.46219749
_cell_length_c 8.46219749
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77130400
_cell_length_b 9.77130400
_cell_length_c 9.77130400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.4986397691732887,
2.5910082440732713,
-0.7051831242448318
],
[
-2.4931988458664422,
6.045685902837632,
-0.7051831237758446
],
[
3.989118153386305,
5.182016488146543,
0.7051831235413539
],
[
3.9891181533863054,
1.7273388293821805,
4.936281868541355
],... | [
[
7.978236306772611,
0,
-2.820732497917292
],
[
-3.9891181533863063,
6.909355317528723,
-2.8207324960413542
],
[
0,
0,
8.462197490000001
]
] | [
60,
60,
60,
60,
60,
60,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.845242 | 0.3824 | 0 | 220 | 220 | [
"Cu",
"Nd",
"Sb"
] |
mp-1518254 | mp-1518254 | BaSrSmBiO6 | # generated using pymatgen
data_BaSrSmBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19574408
_cell_length_b 6.19574408
_cell_length_c 6.19574408
_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_BaSrSmBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76210531
_cell_length_b 8.76210531
_cell_length_c 8.76210531
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7885572562090148,
1.2647009644058005,
3.0978720400000004
],
[
5.365671768627044,
3.7941028932173992,
9.293616119999998
],
[
3.5771145124180292,
2.5294019288116,
6.195744079999999
],
[
0,
0,
0
],
[
2.652879231515842,
3.8364679978871816,
... | [
[
5.3656717686270445,
0,
3.0978720399999986
],
[
1.788557256209014,
5.058803857623199,
3.0978720399999986
],
[
0,
0,
6.195744079999999
]
] | [
56,
38,
62,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.729785 | 1.9687 | 0.066296 | 216 | 216 | [
"Ba",
"Bi",
"O",
"Sm",
"Sr"
] |
mp-1215753 | mp-1215753 | YUB8 | # generated using pymatgen
data_YUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08776212
_cell_length_b 7.08776212
_cell_length_c 3.98104000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02879762
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU... | # generated using pymatgen
data_YUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02109000
_cell_length_b 10.02612800
_cell_length_c 3.98104000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.975830904606582e-16,
4.859900677776601,
4.862343942484706
],
[
-1.3641711438953785e-16,
2.227860546967776,
2.228980580772969
],
[
-8.207421273942529e-17,
1.3403736129726334,
5.748069115129261
],
[
-3.5192642611097562e-16,
5.747394699532968,
1.34325541... | [
[
3.98104,
0,
2.4376839466387895e-16
],
[
-4.3400020485019627e-16,
7.087761224744377,
0.003562403257675231
],
[
0,
0,
7.08776212
]
] | [
39,
39,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.526133 | 0 | 0.021728 | 65 | 65 | [
"B",
"U",
"Y"
] |
mp-1213985 | mp-1213985 | CaAlSiO5 | # generated using pymatgen
data_CaAlSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40348661
_cell_length_b 5.40348661
_cell_length_c 7.03025483
_cell_angle_alpha 76.93014101
_cell_angle_beta 76.93014101
_cell_angle_gamma 106.97255978
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaAlSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43031400
_cell_length_b 8.68572000
_cell_length_c 7.03025483
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.33712919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.44202712817397877,
3.3016543580023354,
4.050752569585951
],
[
2.918506555818006,
1.6058109992788276,
0.5356251545859507
],
[
0,
0,
3.5151274149999994
],
[
0,
0,
0
],
[
3.0089261045516262,
1.5438935088660113,
4.050752569585951
],
[
... | [
[
5.263509638763057,
0,
-1.221938552914049
],
[
-1.9029759547710725,
4.907465357281163,
-1.2219385529140492
],
[
0,
0,
7.03025483
]
] | [
20,
20,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.168836 | 0.3392 | 0.061827 | 15 | 15 | [
"Al",
"Ca",
"O",
"Si"
] |
mp-865214 | mp-865214 | Lu2TcAg | # generated using pymatgen
data_Lu2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87758015
_cell_length_b 4.87758015
_cell_length_c 4.87758015
_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_Lu2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89794000
_cell_length_b 6.89794000
_cell_length_c 6.89794000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.408036106298237,
0.9956318789189854,
2.4387900749999996
],
[
4.224108318894712,
2.986895636756959,
7.316370225
],
[
0,
0,
0
],
[
2.8160722125964748,
1.9912637578379726,
4.877580149999999
]
] | [
[
4.224108318894713,
0,
2.4387900750000004
],
[
1.4080361062982367,
3.982527515675945,
2.4387900750000004
],
[
0,
0,
4.877580149999999
]
] | [
71,
71,
43,
47
] | [
1,
1,
1
] | -0.208482 | 0 | 0.023573 | 225 | 225 | [
"Ag",
"Lu",
"Tc"
] |
mp-1218851 | mp-1218851 | Sr2CaTi3O9 | # generated using pymatgen
data_Sr2CaTi3O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92825800
_cell_length_b 3.92825800
_cell_length_c 11.78460200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2CaTi3O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92825800
_cell_length_b 3.92825800
_cell_length_c 11.78460200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9641289999999998,
1.964129,
7.857842982977999
],
[
1.9641289999999998,
1.964129,
3.926759017022
],
[
1.9641289999999998,
1.964129,
2.4053642929624916e-16
],
[
0,
0,
1.9530620894599997
],
[
0,
0,
9.831539910539998
],
[
0,
0,
... | [
[
3.928258,
0,
2.4053642929624916e-16
],
[
-2.4053642929624916e-16,
3.928258,
2.4053642929624916e-16
],
[
0,
0,
11.784602
]
] | [
38,
38,
20,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.529999 | 1.8153 | 0.02353 | 123 | 123 | [
"Ca",
"O",
"Sr",
"Ti"
] |
mp-12434 | mp-12434 | Ho2InGe2 | # generated using pymatgen
data_Ho2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40257200
_cell_length_b 7.40257200
_cell_length_c 4.16997800
_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_Ho2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40257200
_cell_length_b 7.40257200
_cell_length_c 4.16997800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.084989,
2.3871888211320007,
6.088474821132001
],
[
2.0849889999999998,
6.088474821132001,
5.015383178868001
],
[
2.084989,
1.314097178868,
2.3871888211320007
],
[
2.0849889999999998,
5.015383178868001,
1.3140971788680005
],
[
0,
0,
0
... | [
[
4.169978,
0,
2.5533751051074413e-16
],
[
-4.532768052628911e-16,
7.402572,
4.532768052628911e-16
],
[
0,
0,
7.402572
]
] | [
67,
67,
67,
67,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.69002 | 0 | 0.007622 | 127 | 127 | [
"Ge",
"Ho",
"In"
] |
mp-759568 | mp-759568 | LiBiP2O7 | # generated using pymatgen
data_LiBiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72453048
_cell_length_b 5.72453048
_cell_length_c 4.75012070
_cell_angle_alpha 82.54579911
_cell_angle_beta 82.54579911
_cell_angle_gamma 105.73343880
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiBiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91146800
_cell_length_b 9.12757399
_cell_length_c 4.75012070
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.41011832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0724548502535884,
1.6105135621205062,
3.2570127671973292
],
[
1.4764142027450409,
5.008097475587817,
-1.2985012768113067
],
[
3.53500095169922,
4.369156408465838,
1.6629698705701894
],
[
0.03442664415608813,
2.132265684518414,
0.4526697135111687
],
... | [
[
4.709976860486735,
0,
-0.6162504671381636
],
[
-0.9520929401508988,
5.427172913632708,
-1.552276526684379
],
[
0,
0,
5.72453048
]
] | [
3,
83,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.490116 | 3.8072 | 0.057621 | 5 | 5 | [
"Bi",
"Li",
"O",
"P"
] |
mp-753532 | mp-753532 | Nb2O3F2 | # generated using pymatgen
data_Nb2O3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22157700
_cell_length_b 5.78254767
_cell_length_c 6.92921861
_cell_angle_alpha 104.35372904
_cell_angle_beta 109.57331695
_cell_angle_gamma 91.49588213
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2O3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22157700
_cell_length_b 5.78254767
_cell_length_c 6.92921861
_cell_angle_alpha 104.35372904
_cell_angle_beta 109.57331695
_cell_angle_gamma 91.49588213
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.11009930544433812,
3.743005341881512,
0.24337015101843804
],
[
1.5510715476386816,
4.48622255164249,
3.7913335039172917
],
[
2.698849481737439,
1.0756148608831606,
-0.04494757874469776
],
[
4.360020334820459,
1.8188320706441379,
3.5030157741541554
]... | [
[
4.9198407207863895,
0,
-1.7492951863596533
],
[
-0.6699196914102687,
5.56183741252565,
-1.4335374984677536
],
[
0,
0,
6.92921861
]
] | [
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.032293 | 0.2456 | 0.028234 | 2 | 2 | [
"F",
"Nb",
"O"
] |
mp-1215424 | mp-1215424 | ZnGeP2 | # generated using pymatgen
data_ZnGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84694900
_cell_length_b 3.84694900
_cell_length_c 5.51597100
_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_ZnGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84694900
_cell_length_b 3.84694900
_cell_length_c 5.51597100
_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
],
[
1.9234744999999998,
1.9234745,
2.7579855000000006
],
[
-1.1777884448332778e-16,
1.9234745,
1.3580872199100003
],
[
1.9234745,
0,
4.157883780090001
]
] | [
[
3.846949,
0,
2.3555768896665557e-16
],
[
-2.3555768896665557e-16,
3.846949,
2.3555768896665557e-16
],
[
0,
0,
5.515971
]
] | [
30,
32,
15,
15
] | [
1,
1,
1
] | -0.181718 | 0.2219 | 0.028254 | 115 | 115 | [
"Ge",
"P",
"Zn"
] |
mp-571400 | mp-571400 | Dy3Se4 | # generated using pymatgen
data_Dy3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52216675
_cell_length_b 7.52216675
_cell_length_c 7.52216675
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68585000
_cell_length_b 8.68585000
_cell_length_c 8.68585000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3928839651435667e-15,
1.5354558580932587,
1.8805416874999992
],
[
3.1027354861840832,
3.838639645233145,
3.134236145346965
],
[
-6.661338147750939e-16,
4.6063675742797745,
-1.8805416875000003
],
[
5.762223045770441,
0.7677279290466293,
3.1342361449300... | [
[
7.09196682556362,
0,
-2.5073889177783655
],
[
-3.545983412781811,
6.141823432373032,
-2.5073889161108176
],
[
0,
0,
7.52216675
]
] | [
66,
66,
66,
66,
66,
66,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.03795 | 0 | 0.058139 | 220 | 220 | [
"Dy",
"Se"
] |
mp-1104570 | mp-1104570 | Yb(In2Au)2 | # generated using pymatgen
data_Yb(In2Au)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61572800
_cell_length_b 7.76557600
_cell_length_c 9.73318496
_cell_angle_alpha 72.31781373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(In2Au)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76557600
_cell_length_b 4.61572800
_cell_length_c 9.73318496
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.68218627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.153932,
1.2373731895924935,
7.278878719870489
],
[
3.461795999999999,
6.161325639604081,
0.0956146013981495
],
[
3.461795999999999,
6.684872366155689,
6.406523048751682
],
[
1.153932,
0.7138264630408856,
0.9679702725169581
],
[
3.46179599999999... | [
[
4.615728,
0,
2.826318260467407e-16
],
[
-4.530396419515428e-16,
7.398698829196575,
-2.358691638731361
],
[
0,
0,
9.73318496
]
] | [
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.409589 | 0 | 0.006081 | 11 | 11 | [
"Au",
"In",
"Yb"
] |
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