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-555891 | mp-555891 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46471600
_cell_length_b 5.18679700
_cell_length_c 5.22651203
_cell_angle_alpha 60.78428036
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18679700
_cell_length_b 8.46471600
_cell_length_c 5.22651203
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.21571964
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.30635946053676527,
2.954148702474597,
0.5181252663600001
],
[
2.3293815374168783,
1.6074893009358,
4.75048326636
],
[
2.885443428995791,
1.4338094955939522,
7.92652935672
],
[
-0.24970243104214696,
3.127828507816444,
3.69417135672
],
[
-0.88306... | [
[
5.186796999999999,
0,
3.175997171938547e-16
],
[
-2.5510560020463555,
4.561638003410397,
3.2003156141223177e-16
],
[
0,
0,
8.464716
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.259357 | 5.3969 | 0.007822 | 4 | 4 | [
"O",
"Si"
] |
mp-505438 | mp-505438 | BaGd2PdO5 | # generated using pymatgen
data_BaGd2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67009200
_cell_length_b 6.67009200
_cell_length_c 5.94865900
_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_BaGd2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67009200
_cell_length_b 6.67009200
_cell_length_c 5.94865900
_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
],
[
5.948659,
3.335046,
3.3350460000000006
],
[
2.9743294999999996,
1.164891547248,
2.170154452752
],
[
2.974329499999999,
5.505200452752,
4.499937547248002
],
[
2.9743295,
2.170154452752,
5.505200452752001
],
[
2.9743294... | [
[
5.948659,
0,
3.642503101784548e-16
],
[
-4.084253408909184e-16,
6.670092,
4.084253408909184e-16
],
[
0,
0,
6.670092
]
] | [
56,
56,
64,
64,
64,
64,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.015182 | 0.0273 | 0 | 127 | 127 | [
"Ba",
"Gd",
"O",
"Pd"
] |
mp-2271 | mp-2271 | NaPt2 | # generated using pymatgen
data_NaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36705361
_cell_length_b 5.36705361
_cell_length_c 5.36705361
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59016001
_cell_length_b 7.59016001
_cell_length_c 7.59016001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.0986698464886526,
2.1910904611104045,
5.367053609999999
],
[
1.5493349232443265,
1.095545230555203,
2.683526805
],
[
3.098669846488652,
3.8344083069432084,
8.050580414999999
],
[
5.422672231355142,
3.8344083069432093,
6.708817012499999
],
[
5.4... | [
[
4.64800476973298,
0,
2.6835268049999996
],
[
1.5493349232443256,
4.38218092222081,
2.6835268049999996
],
[
0,
0,
5.36705361
]
] | [
11,
11,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.365731 | 0 | 0 | 227 | 227 | [
"Na",
"Pt"
] |
mp-1173969 | mp-1173969 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97560299
_cell_length_b 8.21687596
_cell_length_c 7.84430776
_cell_angle_alpha 75.08669655
_cell_angle_beta 96.60911258
_cell_angle_gamma 89.59592954
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97560299
_cell_length_b 7.84430776
_cell_length_c 8.21687596
_cell_angle_alpha 104.91330345
_cell_angle_beta 90.40407046
_cell_angle_gamma 96.60911258
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.60163547188901,
1.5048045588712449,
2.048514354043057
],
[
1.6017591189667053,
1.5045713025018013,
6.156948509973959
],
[
1.6642821577330122,
4.335378126467315,
6.1578125367962615
],
[
0.6221181058187657,
6.1987127739712715,
4.136917851313299
],
[
... | [
[
2.9755289933378375,
0,
-0.020984849364582444
],
[
-0.9171016099569924,
7.52439901430694,
-2.018788830984374
],
[
0,
0,
8.21687596
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.125839 | 0.9598 | 0.046176 | 2 | 2 | [
"Li",
"Mn",
"O"
] |
mp-675025 | mp-675025 | SbRhO4 | # generated using pymatgen
data_SbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66837569
_cell_length_b 4.66837569
_cell_length_c 3.21726400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.97138981
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54587801
_cell_length_b 6.65780801
_cell_length_c 3.21726400
_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
],
[
1.6086319999999998,
2.333852387715768,
2.294616035600475
],
[
3.217264,
1.4299140163152477,
1.4058745311558414
],
[
1.6086319999999998,
3.772789077361925,
0.831074520680448
],
[
1.608632,
0.8949156980696114,
3.758157550520502... | [
[
3.217264,
0,
1.9700060298060053e-16
],
[
-2.858144856298523e-16,
4.667704775431536,
-0.07914361879905017
],
[
0,
0,
4.66837569
]
] | [
51,
45,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.534632 | 0 | 0.030505 | 65 | 65 | [
"Sb",
"Rh",
"O"
] |
mp-13820 | mp-13820 | Cd3SiO5 | # generated using pymatgen
data_Cd3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92604100
_cell_length_b 6.92604100
_cell_length_c 5.07476600
_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_Cd3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92604100
_cell_length_b 6.92604100
_cell_length_c 5.07476600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.903578918522,
3.4630205,
5.123064598820537e-16
],
[
0.1711870814779996,
6.926041,
3.4630205000000003
],
[
2.5373829999999997,
1.73151025,
1.7315102500000001
],
[
2.5373829999999997,
5.19453075,
1.7315102500000004
],
[
2.537383,
1.73151025,
... | [
[
5.074766,
0,
3.1073979691609086e-16
],
[
-4.2409769707066664e-16,
6.926041,
4.2409769707066664e-16
],
[
0,
0,
6.926041
]
] | [
48,
48,
48,
48,
48,
48,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.040597 | 0.9657 | 0 | 129 | 129 | [
"Cd",
"O",
"Si"
] |
mp-22307 | mp-22307 | ScSi2Rh | # generated using pymatgen
data_ScSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04363500
_cell_length_b 6.34639100
_cell_length_c 9.58178300
_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_ScSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04363500
_cell_length_b 6.34639100
_cell_length_c 9.58178300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.01090875,
1.523292499775,
6.5364528180249994
],
[
1.0109087499999998,
4.696487999775,
7.836221681975
],
[
3.0327262499999996,
4.823098500224999,
3.0453301819750007
],
[
3.03272625,
1.649903000225,
1.7455613180250003
],
[
1.01090875,
1.46853... | [
[
4.043635,
0,
2.476012329835104e-16
],
[
-3.886043712143785e-16,
6.346391,
3.886043712143785e-16
],
[
0,
0,
9.581783
]
] | [
21,
21,
21,
21,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.915407 | 0 | 0 | 62 | 62 | [
"Sc",
"Si",
"Rh"
] |
mp-28029 | mp-28029 | TcP3 | # generated using pymatgen
data_TcP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11688900
_cell_length_b 5.17276800
_cell_length_c 15.44266100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TcP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11688900
_cell_length_b 5.17276800
_cell_length_c 15.44266100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.7792222499999999,
1.8130551839999998,
10.045234783246
],
[
2.33766675,
3.3597128159999996,
5.397426216754
],
[
2.3376667499999995,
4.399439184,
13.118756716754
],
[
0.77922225,
0.7733288159999999,
2.323904283246
],
[
0.7792222499999999,
2.7... | [
[
3.116889,
0,
1.9085440685737974e-16
],
[
-3.1674068869659276e-16,
5.172768,
3.1674068869659276e-16
],
[
0,
0,
15.442661
]
] | [
43,
43,
43,
43,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.444433 | 0.3859 | 0 | 62 | 62 | [
"P",
"Tc"
] |
mp-570896 | mp-570896 | Tl2Pd | # generated using pymatgen
data_Tl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69053159
_cell_length_b 5.69053159
_cell_length_c 5.69053159
_cell_angle_alpha 105.64912260
_cell_angle_beta 105.64912260
_cell_angle_gamma 117.41995850
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87709400
_cell_length_b 6.87709400
_cell_length_c 5.91098600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.0164664285742975,
3.7409841863624154,
0.5427729460490747
],
[
3.5186645024189147,
1.499639142168958,
-0.8323771450092664
],
[
-1.190488486467219,
2.983050946217956,
3.452918269855993
],
[
1.3117095873773967,
0.7417059020244987,
2.0777681787976507
],
... | [
[
5.479592996084868,
0,
-1.5349952320681806
],
[
-3.151416980133173,
4.482690088386914,
-1.5349952330850922
],
[
0,
0,
5.690531589999999
]
] | [
81,
81,
81,
81,
46,
46
] | [
1,
1,
1
] | -0.124446 | 0 | 0 | 140 | 140 | [
"Tl",
"Pd"
] |
mp-1095478 | mp-1095478 | YAlPt | # generated using pymatgen
data_YAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45449200
_cell_length_b 6.94401000
_cell_length_c 7.73087400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45449200
_cell_length_b 6.94401000
_cell_length_c 7.73087400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.113623,
0.19768207667999999,
5.275710765954001
],
[
1.1136229999999998,
3.6696870766800003,
6.320600234046
],
[
3.3408689999999996,
6.746327923319999,
2.4551632340460006
],
[
3.340869,
3.2743229233199997,
1.4102737659540003
],
[
1.113623,
1... | [
[
4.454492,
0,
2.727589684813746e-16
],
[
-4.251979809873606e-16,
6.94401,
4.251979809873606e-16
],
[
0,
0,
7.730874
]
] | [
39,
39,
39,
39,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.150591 | 0 | 0 | 62 | 62 | [
"Al",
"Pt",
"Y"
] |
mp-675989 | mp-675989 | Tl9BiSe6 | # generated using pymatgen
data_Tl9BiSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99540253
_cell_length_b 8.99540253
_cell_length_c 8.99540253
_cell_angle_alpha 122.96491971
_cell_angle_beta 122.96491971
_cell_angle_gamma 84.93701019
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl9BiSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58931000
_cell_length_b 8.58931000
_cell_length_c 13.27089199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.4460878857816138,
1.4458238127629013,
5.418236965107071
],
[
5.351395791849964,
2.2087158204358834,
-1.7800788811844974
],
[
0,
0,
0
],
[
4.1363230858263,
3.5568769960101263,
1.3733717897390185
],
[
1.5963942092339065,
7.2101186910300905,
... | [
[
7.547177579511706,
0,
-4.10077514385604
],
[
-2.228164978947427,
7.210767660119501,
-4.100775143252634
],
[
0,
0,
8.99540253
]
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
83,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.553769 | 0.8311 | 0 | 87 | 87 | [
"Bi",
"Se",
"Tl"
] |
mp-1186166 | mp-1186166 | NaGdHg2 | # generated using pymatgen
data_NaGdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24168216
_cell_length_b 5.24168216
_cell_length_c 5.24168216
_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_NaGdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41285800
_cell_length_b 7.41285800
_cell_length_c 7.41285800
_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
],
[
3.026286606082459,
2.139907780974929,
5.24168216
],
[
4.5394299091236885,
3.209861671462393,
7.86252324
],
[
1.5131433030412296,
1.0699538904874646,
2.6208410799999995
]
] | [
[
4.5394299091236885,
0,
2.6208410800000004
],
[
1.5131433030412293,
4.279815561949857,
2.62084108
],
[
0,
0,
5.241682159999999
]
] | [
11,
64,
80,
80
] | [
1,
1,
1
] | -0.347958 | 0 | 0.034459 | 225 | 225 | [
"Gd",
"Hg",
"Na"
] |
mp-1079846 | mp-1079846 | ThAlIr | # generated using pymatgen
data_ThAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22941968
_cell_length_b 7.22941968
_cell_length_c 4.16347000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999703
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22941968
_cell_length_b 7.22941968
_cell_length_c 4.16347000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0817350000000014,
3.642976051522201,
2.1032729522132834
],
[
2.0817350000000023,
6.260861284872266,
-0.5918367666429419
],
[
2.081735000000001,
2.6178852333500657,
-1.5114368346498246
],
[
4.163470000000001,
1.4399292260464882,
0.8313434267511891
],
... | [
[
4.16347,
0,
2.5493901044230153e-16
],
[
2.397013754358552e-15,
6.260861284872266,
-3.6147101645397424
],
[
0,
0,
7.22941968
]
] | [
90,
90,
90,
13,
13,
13,
77,
77,
77
] | [
1,
1,
1
] | -0.972527 | 0 | 0 | 189 | 189 | [
"Al",
"Ir",
"Th"
] |
mp-983229 | mp-983229 | Pm2ZnRh | # generated using pymatgen
data_Pm2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08039535
_cell_length_b 5.08039535
_cell_length_c 5.08039535
_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_Pm2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18476401
_cell_length_b 7.18476401
_cell_length_c 7.18476401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.399751434368334,
3.111094074777088,
7.620593025
],
[
1.4665838114561118,
1.03703135825903,
2.540197675000001
],
[
0,
0,
0
],
[
2.933167622912223,
2.074062716518059,
5.08039535
]
] | [
[
4.399751434368334,
0,
2.5401976749999995
],
[
1.4665838114561114,
4.148125433036117,
2.540197675
],
[
0,
0,
5.08039535
]
] | [
61,
61,
30,
45
] | [
1,
1,
1
] | -0.499349 | 0 | 0 | 225 | 225 | [
"Pm",
"Zn",
"Rh"
] |
mp-1176658 | mp-1176658 | LiMn2O2F3 | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99551200
_cell_length_b 6.10009323
_cell_length_c 6.87220062
_cell_angle_alpha 107.70017174
_cell_angle_beta 89.99899449
_cell_angle_gamma 114.17382680
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13031891
_cell_length_b 4.99551200
_cell_length_c 6.87220062
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.46631164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.2487463984072413,
2.6235260283119857,
-0.9272611217849595
],
[
1.2487788689970116,
2.623531275353548,
2.5088304619806645
],
[
-1.3813306288574403,
4.601975519883637,
0.9084751039276403
],
[
-1.1168407461581469,
4.601928296509574,
4.344507408406615
],... | [
[
4.995511999230731,
0,
0.00008766853882733801
],
[
-2.4979942243798026,
5.247041562540846,
-1.8546474356669207
],
[
0,
0,
6.87220062
]
] | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.555122 | 1.9853 | 0.026672 | 15 | 15 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1216185 | mp-1216185 | Y3(AlFe2)2 | # generated using pymatgen
data_Y3(AlFe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30499315
_cell_length_b 5.37354061
_cell_length_c 12.78839555
_cell_angle_alpha 89.52997610
_cell_angle_beta 89.96972695
_cell_angle_gamma 120.91917769
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Y3(AlFe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26525327
_cell_length_b 5.30499315
_cell_length_c 12.78839555
_cell_angle_alpha 89.96972695
_cell_angle_beta 90.51019350
_cell_angle_gamma 118.89143708
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.6530278644080263,
1.588965952901876,
1.1102596787278323
],
[
5.268368626361417,
0.03744071132062429,
9.566293305601391
],
[
5.225822991159658,
3.1390467010926413,
5.321797864158703
],
[
2.602413796547947,
1.5056265802153663,
4.3191858929389575
],
[... | [
[
5.265044525154307,
0,
0.04688412522064549
],
[
2.5631922625532986,
4.644673281308007,
0.0028029693770141415
],
[
0,
0,
12.78839555
]
] | [
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.208965 | 0 | 0.015019 | 2 | 2 | [
"Al",
"Fe",
"Y"
] |
mp-1282726 | mp-1282726 | V2PO5 | # generated using pymatgen
data_V2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48005048
_cell_length_b 5.48055311
_cell_length_c 7.37117456
_cell_angle_alpha 68.21382291
_cell_angle_beta 111.77385428
_cell_angle_gamma 89.99388389
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74990346
_cell_length_b 7.75073078
_cell_length_c 7.37117456
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.65231808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5445335874350237,
0,
6.354765648379493
],
[
2.137973626642988,
2.5118485659655665,
5.337735034925148
],
[
5.089067174870048,
0,
1.6528063126317856
],
[
2.544547228417482,
0.000010047454548589558,
2.669182944204538
],
[
0.3425774963693867,
1... | [
[
5.089077353024754,
0,
-2.032792404127582
],
[
-0.8131248003328728,
5.023727274294779,
-2.034073431349279
],
[
0,
0,
7.37117456
]
] | [
23,
23,
23,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.604942 | 0.1567 | 0.00044 | 15 | 15 | [
"O",
"P",
"V"
] |
mp-11958 | mp-11958 | CaSn2Pd | # generated using pymatgen
data_CaSn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06306355
_cell_length_b 6.06306355
_cell_length_c 7.58214700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.84243154
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45975000
_cell_length_b 11.27623999
_cell_length_c 7.58214700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8290428282594632e-16,
0.7830221051964387,
1.8955367500000002
],
[
2.22987499867266,
4.855097891897734,
5.686610250000001
],
[
3.8684992288262375e-16,
4.040705287037463,
0.3392025103390009
],
[
2.22987499867266,
1.597414710056709,
7.242944489661001
]... | [
[
4.45974999734532,
0,
1.263344354187269e-15
],
[
-2.2298749986726594,
5.638119997094172,
3.7125556847672433e-16
],
[
0,
0,
7.582147
]
] | [
20,
20,
50,
50,
50,
50,
46,
46
] | [
1,
1,
1
] | -0.666313 | 0 | 0 | 63 | 63 | [
"Ca",
"Sn",
"Pd"
] |
mp-1216586 | mp-1216586 | TmSc(BO3)2 | # generated using pymatgen
data_TmSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01792197
_cell_length_b 6.01792197
_cell_length_c 6.01792215
_cell_angle_alpha 47.84979377
_cell_angle_beta 47.84979377
_cell_angle_gamma 47.84979408
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TmSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88100202
_cell_length_b 4.88100202
_cell_length_c 15.95198820
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.1266631106835767,
2.0430239480817196,
4.988397042285956
],
[
1.5400504218196382,
1.0062996177234431,
2.5466738134239173
],
[
4.713275799547515,
3.079748278439996,
7.430120271147994
],
[
5.205853658438074,
2.1426499678859763,
... | [
[
4.4616156478383955,
0,
1.979435967285956
],
[
1.7917105735287575,
4.086047896163439,
1.9794359672859556
],
[
0,
0,
6.01792215
]
] | [
69,
21,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.499558 | 4.4681 | 0 | 148 | 148 | [
"B",
"O",
"Sc",
"Tm"
] |
mp-5068 | mp-5068 | DyZrSb | # generated using pymatgen
data_DyZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86093500
_cell_length_b 8.86093500
_cell_length_c 8.86093500
_cell_angle_alpha 152.07142241
_cell_angle_beta 152.07142241
_cell_angle_gamma 39.90901115
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27659000
_cell_length_b 4.27659000
_cell_length_c 16.65791800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6348828288894808,
2.803174499640169,
1.7351334728368364
],
[
1.2586912747942565,
1.3390847007454654,
5.061773065447249
],
[
1.8184735839470547,
4.1422592003856336,
7.312913653629053
],
[
4.021887571578551,
2.0711296001928168,
7.312913653797073
],
[... | [
[
4.150201039473365,
0,
-1.0320142306899367
],
[
-0.2566269357896279,
4.1422592003856336,
-1.0320142310259781
],
[
0,
0,
8.860935
]
] | [
66,
66,
40,
40,
51,
51
] | [
1,
1,
1
] | -0.859941 | 0 | 0 | 139 | 139 | [
"Dy",
"Zr",
"Sb"
] |
mp-7232 | mp-7232 | Cs2HgO2 | # generated using pymatgen
data_Cs2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99585611
_cell_length_b 7.99585611
_cell_length_c 7.99585611
_cell_angle_alpha 147.00974268
_cell_angle_beta 147.00974268
_cell_angle_gamma 47.34935679
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54058800
_cell_length_b 4.54058800
_cell_length_c 14.64585200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6370239035699172,
2.879349551129207,
0.909367626817684
],
[
1.334924040690643,
1.457595030576211,
4.50803545539105
],
[
0,
0,
0
],
[
3.428462335099443,
3.743516117646084,
3.58205341367962
],
[
0.5434856091611167,
0.5934284640593342,
1.8... | [
[
4.353715011412748,
0,
-1.2892265134584062
],
[
-0.3817670671521879,
4.336944581705418,
-1.2892265143328607
],
[
0,
0,
7.995856110000001
]
] | [
55,
55,
80,
8,
8
] | [
1,
1,
1
] | -1.291246 | 2.0923 | 0 | 139 | 139 | [
"Cs",
"Hg",
"O"
] |
mp-1187489 | mp-1187489 | TiTc2Ge | # generated using pymatgen
data_TiTc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35478924
_cell_length_b 4.35478924
_cell_length_c 4.35478924
_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_TiTc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15860200
_cell_length_b 6.15860200
_cell_length_c 6.15860200
_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
],
[
1.2571193699890424,
0.8889176312802123,
2.17739462
],
[
3.7713581099671276,
2.666752893840637,
6.53218386
],
[
2.5142387399780857,
1.7778352625604246,
4.354789240000001
]
] | [
[
3.771358109967128,
0,
2.1773946200000003
],
[
1.2571193699890415,
3.555670525120849,
2.1773946200000007
],
[
0,
0,
4.354789239999999
]
] | [
22,
43,
43,
32
] | [
1,
1,
1
] | -0.380238 | 0 | 0 | 225 | 225 | [
"Ge",
"Tc",
"Ti"
] |
mp-990 | mp-990 | HoAu2 | # generated using pymatgen
data_HoAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24198796
_cell_length_b 5.24198796
_cell_length_c 5.24198796
_cell_angle_alpha 138.18051416
_cell_angle_beta 138.18051416
_cell_angle_gamma 60.62664503
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74169800
_cell_length_b 3.74169800
_cell_length_c 9.05058800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
1.9833913111976504,
2.297511137897054,
-0.050648546914586305
],
[
1.0016927019588866,
1.1603358986740033,
2.621836031105302
]
] | [
[
3.495283985361024,
0,
-1.3354002382115666
],
[
-0.5101999722044868,
3.4578470365710583,
-1.3354002375977188
],
[
0,
0,
5.241987960000001
]
] | [
67,
79,
79
] | [
1,
1,
1
] | -0.872942 | 0 | 0 | 139 | 139 | [
"Ho",
"Au"
] |
mp-4147 | mp-4147 | Th(GePd)2 | # generated using pymatgen
data_Th(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99074722
_cell_length_b 5.99074722
_cell_length_c 5.99074722
_cell_angle_alpha 137.67373530
_cell_angle_beta 137.67373530
_cell_angle_gamma 61.40305723
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32561400
_cell_length_b 4.32561400
_cell_length_c 10.30215201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1265900004600344,
2.473243089748154,
-0.4975896644904741
],
[
1.3027190717225914,
1.515073870056778,
3.3650309227407638
],
[
0.5550425096303082,
2.9912377198536992,
1.4337206292570916
],
[
2.874266562552317,
0.997079239951233,
... | [
[
4.033878589013322,
0,
-1.5616529811387485
],
[
-0.6045695168306964,
3.988316959804932,
-1.5616529806109614
],
[
0,
0,
5.99074722
]
] | [
90,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.813643 | 0 | 0 | 139 | 139 | [
"Ge",
"Pd",
"Th"
] |
mp-1213837 | mp-1213837 | CeHfF7 | # generated using pymatgen
data_CeHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84402300
_cell_length_b 6.31633866
_cell_length_c 8.50979328
_cell_angle_alpha 101.67634323
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31633866
_cell_length_b 5.84402300
_cell_length_c 8.50979328
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.67634323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.106822878997,
4.0671391300129605,
5.009527490944671
],
[
1.1848113789969998,
2.118492096109921,
2.221946422768423
],
[
4.154025052768,
5.029202725874304,
0.8725968479086167
],
[
1.232013552768,
1.1564285002485772,
6.358877065804478
],
[
5.14366... | [
[
5.844023,
0,
3.5784320305467564e-16
],
[
-3.787606740888652e-16,
6.185631226122881,
-1.278319366286906
],
[
0,
0,
8.50979328
]
] | [
58,
58,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.266482 | 0.3565 | 0 | 4 | 4 | [
"Ce",
"F",
"Hf"
] |
mp-13381 | mp-13381 | CeZnPd | # generated using pymatgen
data_CeZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44425400
_cell_length_b 6.88537300
_cell_length_c 8.05381600
_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_CeZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44425400
_cell_length_b 6.88537300
_cell_length_c 8.05381600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1110634999999998,
3.6671496597999997,
1.5823493371520003
],
[
3.3331904999999997,
3.2182233402000002,
6.471466662848
],
[
1.1110635,
0.2244631598,
2.4445586628480003
],
[
3.3331904999999993,
6.6609098402,
5.609257337152
],
[
1.1110635,
1.06... | [
[
4.444254,
0,
2.7213207178489105e-16
],
[
-4.2160750026928045e-16,
6.885373,
4.2160750026928045e-16
],
[
0,
0,
8.053816
]
] | [
58,
58,
58,
58,
30,
30,
30,
30,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.636851 | 0 | 0.002918 | 62 | 62 | [
"Ce",
"Pd",
"Zn"
] |
mp-1189121 | mp-1189121 | U3CrSb5 | # generated using pymatgen
data_U3CrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12582400
_cell_length_b 9.06689353
_cell_length_c 9.06350853
_cell_angle_alpha 120.01235760
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3CrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06350837
_cell_length_b 9.06350837
_cell_length_c 6.12582400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.531492754944,
3.053222680662403,
1.763657074650219
],
[
1.53142537088,
4.79842270938808,
6.2940476573670985
],
[
1.5314253708799999,
7.849580529139694,
1.0119181122140752
],
[
4.594404754944001,
4.797959489640032,
2.7714831451314117
],
[
4.5943... | [
[
6.125824,
0,
3.750985376870018e-16
],
[
-4.807462557191824e-16,
7.851182170302436,
-4.52836831021837
],
[
0,
0,
9.06350853
]
] | [
92,
92,
92,
92,
92,
92,
24,
24,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.345716 | 0 | 0 | 193 | 193 | [
"Cr",
"Sb",
"U"
] |
mp-11906 | mp-11906 | LiPr2IrO6 | # generated using pymatgen
data_LiPr2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83676400
_cell_length_b 5.48859200
_cell_length_c 9.52791552
_cell_angle_alpha 55.35242892
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiPr2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48859200
_cell_length_b 5.83676400
_cell_length_c 9.52791552
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.64757108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7441811443807818,
2.918382,
3.8941961154889477
],
[
2.6522016807834263,
5.426661287831999,
1.9492132020254302
],
[
0.09197946359735472,
2.5082792878319995,
1.9449829134635168
],
[
5.396382825164209,
3.328484712167999,
5.843... | [
[
5.4883622887615635,
0,
-0.0502148360938183
],
[
-3.5739871749892506e-16,
5.836764,
3.5739871749892506e-16
],
[
0,
0,
7.838607067071713
]
] | [
3,
3,
59,
59,
59,
59,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.702287 | 0 | 0 | 14 | 14 | [
"Ir",
"Li",
"O",
"Pr"
] |
mp-1215261 | mp-1215261 | ZrVFe | # generated using pymatgen
data_ZrVFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12190935
_cell_length_b 5.10809523
_cell_length_c 8.19396700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.91049970
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrVFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12190935
_cell_length_b 8.83949045
_cell_length_c 8.19396700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0.013984237079552507,
2.951705729381551,
3.528903961857001
],
[
2.563846663313788,
1.4742264315982434,
4.564711524294001
],
[
2.563846663313788,
1.4742264315982434,
7.726238975706001
],
[
0.013984237079552507,
2.951705729381551,
0.5680795381430002
],
... | [
[
5.10809523,
0,
3.1278062365796815e-16
],
[
-2.5402147809308793,
4.431697799817355,
3.127806215207317e-16
],
[
0,
0,
8.193967
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.187121 | 0 | 0 | 38 | 38 | [
"Fe",
"V",
"Zr"
] |
mp-1223049 | mp-1223049 | La4Br3ClO4 | # generated using pymatgen
data_La4Br3ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52979552
_cell_length_b 8.52979552
_cell_length_c 4.15847700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.62807147
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La4Br3ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31903801
_cell_length_b 14.89373201
_cell_length_c 4.15847700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.733674912786362e-16,
1.2364085079923175,
2.2135656741817016
],
[
1.8643733678487366e-15,
4.869635402836765,
0.18840538513838037
],
[
2.0792385000000007,
0.608018084523838,
5.317951624936839
],
[
2.0792385000000015,
4.209230266331575,
3.306459744390455
... | [
[
4.158477,
0,
2.5463327736889443e-16
],
[
2.780638117909952e-15,
7.262865933917535,
-4.05674398453204
],
[
0,
0,
8.52979552
]
] | [
57,
57,
57,
57,
35,
35,
35,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.455206 | 3.7798 | 0.004836 | 38 | 38 | [
"Br",
"Cl",
"La",
"O"
] |
mp-862423 | mp-862423 | Sc2TcPd | # generated using pymatgen
data_Sc2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61569325
_cell_length_b 4.61569325
_cell_length_c 4.61569325
_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_Sc2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52757599
_cell_length_b 6.52757599
_cell_length_c 6.52757599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9973076105763568,
2.826523317927137,
6.923539874999999
],
[
1.3324358701921193,
0.9421744393090461,
2.307846624999999
],
[
0,
0,
0
],
[
2.6648717403842372,
1.8843488786180917,
4.61569325
]
] | [
[
3.997307610576357,
0,
2.3078466250000003
],
[
1.332435870192119,
3.7686977572361826,
2.307846625
],
[
0,
0,
4.615693249999999
]
] | [
21,
21,
43,
46
] | [
1,
1,
1
] | -0.549111 | 0 | 0.040138 | 225 | 225 | [
"Sc",
"Tc",
"Pd"
] |
mp-1186550 | mp-1186550 | PmCdCu2 | # generated using pymatgen
data_PmCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78976314
_cell_length_b 4.78976314
_cell_length_c 4.78976314
_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_PmCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77374799
_cell_length_b 6.77374799
_cell_length_c 6.77374799
_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
],
[
2.765371038233547,
1.9554126136318248,
4.789763139999998
],
[
1.3826855191167733,
0.9777063068159118,
2.394881569999999
],
[
4.14805655735032,
2.9331189204477366,
7.184644709999998
]
] | [
[
4.148056557350321,
0,
2.3948815699999995
],
[
1.3826855191167726,
3.910825227263649,
2.394881569999999
],
[
0,
0,
4.789763139999999
]
] | [
61,
48,
29,
29
] | [
1,
1,
1
] | -0.184743 | 0 | 0.000186 | 225 | 225 | [
"Cd",
"Cu",
"Pm"
] |
mp-1184248 | mp-1184248 | ErTmPd2 | # generated using pymatgen
data_ErTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90545854
_cell_length_b 4.90545854
_cell_length_c 4.90545854
_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_ErTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93736600
_cell_length_b 6.93736600
_cell_length_c 6.93736600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8321678085675486,
2.0026450628963586,
4.90545854
],
[
0,
0,
0
],
[
4.248251712851323,
3.003967594344537,
7.3581878099999996
],
[
1.4160839042837743,
1.0013225314481793,
2.45272927
]
] | [
[
4.2482517128513235,
0,
2.45272927
],
[
1.4160839042837734,
4.005290125792715,
2.4527292699999994
],
[
0,
0,
4.90545854
]
] | [
68,
69,
46,
46
] | [
1,
1,
1
] | -0.937259 | 0 | 0.003042 | 225 | 225 | [
"Er",
"Pd",
"Tm"
] |
mp-567756 | mp-567756 | La2CN3Cl | # generated using pymatgen
data_La2CN3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29141507
_cell_length_b 8.29141507
_cell_length_c 3.95928800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.69091108
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2CN3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66607800
_cell_length_b 13.47431600
_cell_length_c 3.95928800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9796439999999995,
6.1838747835553916,
4.436129893221247
],
[
3.959288,
2.8446263835924235,
4.326063787339478
],
[
1.979644,
1.6702603849301312,
1.198195675429205
],
[
3.9592879999999995,
5.009508784893099,
1.3082617813109743
],
[
1.979643999999... | [
[
3.959288,
0,
2.424364688051263e-16
],
[
-4.809270747078226e-16,
7.854135168485523,
-2.6570895013495472
],
[
0,
0,
8.29141507
]
] | [
57,
57,
57,
57,
6,
6,
7,
7,
7,
7,
7,
7,
17,
17
] | [
1,
1,
1
] | -1.629809 | 1.9945 | 0 | 65 | 65 | [
"C",
"Cl",
"La",
"N"
] |
mp-982869 | mp-982869 | PmYAl2 | # generated using pymatgen
data_PmYAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16749252
_cell_length_b 5.16749252
_cell_length_c 5.16749252
_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_PmYAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30793801
_cell_length_b 7.30793801
_cell_length_c 7.30793801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.983453197457378,
2.109619987274799,
5.16749252
],
[
0,
0,
0
],
[
1.4917265987286892,
1.0548099936374,
2.5837462600000003
],
[
4.475179796186067,
3.1644299809121987,
7.751238779999999
]
] | [
[
4.475179796186066,
0,
2.5837462599999994
],
[
1.4917265987286898,
4.219239974549598,
2.5837462599999994
],
[
0,
0,
5.16749252
]
] | [
61,
39,
13,
13
] | [
1,
1,
1
] | -0.391614 | 0 | 0.006885 | 225 | 225 | [
"Pm",
"Y",
"Al"
] |
mp-1246550 | mp-1246550 | MgScMnS4 | # generated using pymatgen
data_MgScMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51283110
_cell_length_b 7.40789359
_cell_length_c 7.40934875
_cell_angle_alpha 60.51973137
_cell_angle_beta 59.53502470
_cell_angle_gamma 59.53624917
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgScMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46674505
_cell_length_b 7.51283110
_cell_length_c 10.36159197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8574717423853473,
1.3237609062079845,
-0.04713581495202707
],
[
1.869051353858481,
3.9724743894405363,
3.647308510645103
],
[
3.702217611368304,
0.0008844845616424651,
3.623400004154136
],
[
-1.8389899243823873,
2.648379815403909,
1.881603983208637
]... | [
[
7.406108663481194,
0,
-0.16260967213512276
],
[
-3.679862948441499,
5.296314740369626,
-3.6461662702404554
],
[
0,
0,
7.4091359162140815
]
] | [
12,
12,
21,
21,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.531647 | 0 | 0.054796 | 74 | 74 | [
"Mg",
"Mn",
"S",
"Sc"
] |
mp-14339 | mp-14339 | K2Pd3Se4 | # generated using pymatgen
data_K2Pd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.59587281
_cell_length_b 13.85333311
_cell_length_c 6.46558105
_cell_angle_alpha 83.37125759
_cell_angle_beta 70.52409851
_cell_angle_gamma 26.10464390
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K2Pd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43103000
_cell_length_b 11.21859200
_cell_length_c 26.94997599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5866425501229746,
2.8046479992518902,
5.749758684792606
],
[
2.66875110651034,
2.8046479992518902,
9.596289080550543
],
[
5.796447934826997,
5.609295998503782,
3.41597985518796
],
[
6.71433937843963,
5.609295998503782,
13.422782567464175
],
[
7... | [
[
6.2553936567211395,
0,
1.4927146584550608
],
[
3.1276968282727435,
5.609295998503783,
0.7463573280814606
],
[
0,
0,
13.853333108034157
]
] | [
19,
19,
19,
19,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.916873 | 0.9064 | 0 | 70 | 70 | [
"K",
"Pd",
"Se"
] |
mp-1184859 | mp-1184859 | HI3 | # generated using pymatgen
data_HI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80551900
_cell_length_b 8.22547643
_cell_length_c 11.62133049
_cell_angle_alpha 74.17081296
_cell_angle_beta 88.49756347
_cell_angle_gamma 86.85284914
_symmetry_Int_Tables_number 1
_chemical_formula_structural HI... | # generated using pymatgen
data_HI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80551900
_cell_length_b 8.22547643
_cell_length_c 11.62133049
_cell_angle_alpha 74.17081296
_cell_angle_beta 88.49756347
_cell_angle_gamma 86.85284914
_symmetry_Int_Tables_number 1
_chemical_formula_structural HI... | [
[
0.6515798430244565,
5.226324804183906,
9.592218062660185
],
[
5.544833637325571,
2.6774756261939374,
4.4249962870490265
],
[
2.3956441570813376,
3.3788983953878193,
9.688219356098081
],
[
2.5839736968948896,
6.555182866742902,
5.658210879846975
],
[
... | [
[
5.803523125758599,
0,
0.15221756845429593
],
[
0.39289035459142796,
7.903800430377843,
2.243666291254917
],
[
0,
0,
11.62133049
]
] | [
1,
1,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.197145 | 1.2837 | 0 | 2 | 2 | [
"H",
"I"
] |
mp-1212478 | mp-1212478 | H3O2 | # generated using pymatgen
data_H3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45710966
_cell_length_b 6.51843206
_cell_length_c 6.51843206
_cell_angle_alpha 92.79829002
_cell_angle_beta 109.01882438
_cell_angle_gamma 109.01882438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_H3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99061717
_cell_length_b 9.44079600
_cell_length_c 4.45710966
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.19938113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.608276472031258,
1.343061218653364,
-0.4167206049470457
],
[
-1.7510376271845316,
4.726147283515111,
5.164445589801576
],
[
0.22381379893111775,
5.066235381934122,
4.055114514554546
],
[
1.6334250459156079,
1.0029731202343535,
0.6926104702999835
],
... | [
[
4.213802996733219,
0,
-1.4524774786506882
],
[
-2.356564151886493,
6.069208502168475,
-0.31822959649478216
],
[
0,
0,
6.51843206
]
] | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.111147 | 3.8302 | 0.04232 | 15 | 15 | [
"H",
"O"
] |
mp-676180 | mp-676180 | U4Be2C5 | # generated using pymatgen
data_U4Be2C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11561011
_cell_length_b 6.11561011
_cell_length_c 5.04549658
_cell_angle_alpha 89.47560005
_cell_angle_beta 89.47560005
_cell_angle_gamma 131.22389970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U4Be2C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05044800
_cell_length_b 11.13982599
_cell_length_c 5.04549658
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.27008278
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3587422633581416,
4.058800350070991,
6.314919914272557
],
[
3.8045033903163574,
1.7830048580160187,
5.305741307754084
],
[
3.7794052335934816,
0.5400576970472352,
1.932271619528386
],
[
1.3336441066352658,
2.815853189102207,
2.941450226046859
],
[
... | [
[
5.045285254985626,
0,
0.04617829161327555
],
[
0.092862241965997,
4.598858047118226,
2.0854031321876674
],
[
0,
0,
6.11561011
]
] | [
92,
92,
92,
92,
4,
4,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.087048 | 0 | 0.066931 | 12 | 12 | [
"Be",
"C",
"U"
] |
mp-672705 | mp-672705 | YbS2 | # generated using pymatgen
data_YbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87541692
_cell_length_b 4.87541692
_cell_length_c 7.97477506
_cell_angle_alpha 63.65049266
_cell_angle_beta 63.65049266
_cell_angle_gamma 52.65260477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73950600
_cell_length_b 4.32432600
_cell_length_c 7.97477506
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.68340577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.042669790482449,
3.2712925943163356,
2.6618003127997047
],
[
4.071558616011524,
1.090430864772111,
6.790144509981403
],
[
3.5121342641839672,
3.441940662929712,
5.15466254015935
],
[
4.6678819978312465,
3.1006445257029585,
8.714452360280017
],
[
... | [
[
4.128651353034437,
0,
1.2860922903027059
],
[
1.9855770534595363,
4.361723459088448,
0.8958472944842464
],
[
0,
0,
7.2700052379941535
]
] | [
70,
70,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.745687 | 1.6442 | 0 | 15 | 15 | [
"S",
"Yb"
] |
mp-1102216 | mp-1102216 | USiRu | # generated using pymatgen
data_USiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15275200
_cell_length_b 6.62327400
_cell_length_c 7.46483600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_USiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15275200
_cell_length_b 6.62327400
_cell_length_c 7.46483600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
1.0381879999999999,
2.334121236888,
3.684075722064
],
[
1.038188,
0.9775157631120001,
7.416493722064
],
[
3.114564,
4.289152763112001,
3.780760277936001
],
[
3.114564,
5.645758236888,
0.04834227793600054
],
[
1.0381879999999997,
5.85641808973... | [
[
4.152752,
0,
2.542827222226385e-16
],
[
-4.0555856519879437e-16,
6.623274,
4.0555856519879437e-16
],
[
0,
0,
7.464836
]
] | [
92,
92,
92,
92,
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.545643 | 0 | 0 | 62 | 62 | [
"Ru",
"Si",
"U"
] |
mp-1223328 | mp-1223328 | La2(ErGe)3 | # generated using pymatgen
data_La2(ErGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68971034
_cell_length_b 8.68971034
_cell_length_c 6.59269400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2(ErGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68971034
_cell_length_b 8.68971034
_cell_length_c 6.59269400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
9.60397697540498e-16,
2.5085032372794376,
4.344855282081004
],
[
1.9207953950809955e-15,
5.017006474558875,
2.2416200631590926e-7
],
[
3.2963470000000017,
5.017006474558875,
2.2416200631590926e-7
],
[
3.296347000000001,
2.5085032372794376,
4.344855282081... | [
[
6.592694,
0,
4.0368608024289804e-16
],
[
2.881193092621493e-15,
7.525509711838312,
-4.34485483375699
],
[
0,
0,
8.68971034
]
] | [
57,
57,
57,
57,
68,
68,
68,
68,
68,
68,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.707175 | 0 | 0.052474 | 193 | 193 | [
"Er",
"Ge",
"La"
] |
mp-1025408 | mp-1025408 | TmCoSi2 | # generated using pymatgen
data_TmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33661851
_cell_length_b 8.33661851
_cell_length_c 3.95369600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.52463089
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95951200
_cell_length_b 16.19626801
_cell_length_c 3.95369600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.965272,
1.5119080374026252,
6.184415595247558
],
[
0.9884240000000003,
2.3343347470258227,
1.2119094803901211
],
[
2.9652719999999997,
0.6846889092700303,
2.800699952397292
],
[
0.9884240000000005,
3.161553875158418,
4.595625123240388
],
[
2.96... | [
[
3.953696,
0,
2.420940575600847e-16
],
[
6.185230137794719e-16,
3.846242784428448,
-0.9402934343623207
],
[
0,
0,
8.33661851
]
] | [
69,
69,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.726445 | 0 | 0.013889 | 63 | 63 | [
"Tm",
"Co",
"Si"
] |
mp-19339 | mp-19339 | LaNiO3 | # generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44033618
_cell_length_b 5.44052788
_cell_length_c 5.44044150
_cell_angle_alpha 61.46680016
_cell_angle_beta 61.46916972
_cell_angle_gamma 61.46807755
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56068015
_cell_length_b 5.56068015
_cell_length_c 13.17652243
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5811990690520188,
1.1307795013109732,
2.6594066408489336
],
[
4.743540429177916,
3.3922842271681795,
7.978276759536274
],
[
3.162363424375469,
2.261527341175848,
5.318836502950703
],
[
1.5450250979821205,
4.523063728479153,
8.038923029003321
],
[
... | [
[
4.779723959695733,
0,
2.598765568913025
],
[
1.5450155385342015,
4.523063728479153,
2.598476331472183
],
[
0,
0,
5.4404415
]
] | [
57,
57,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.471705 | 0 | 0 | 167 | 167 | [
"La",
"Ni",
"O"
] |
mp-1208223 | mp-1208223 | Ti5S8 | # generated using pymatgen
data_Ti5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76198100
_cell_length_b 6.76198100
_cell_length_c 8.26723208
_cell_angle_alpha 53.05467487
_cell_angle_beta 53.05467487
_cell_angle_gamma 60.87507477
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66011600
_cell_length_b 6.85122200
_cell_length_c 8.26723208
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.19717048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.919263297231322,
1.2468669025682149,
1.784146190752333
],
[
-1.2058635112589835,
4.028040988505006,
1.6339220183467298
],
[
-1.233060805452665,
3.984153754851276,
-1.691700792495931
],
[
3.9464605914250046,
1.2907541362219435,
5.109769001594993
],
... | [
[
6.555755992045078,
0,
-1.65724181009473
],
[
-3.842356206072739,
5.27490789107322,
-1.770884685886905
],
[
0,
0,
6.846194705080697
]
] | [
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.696636 | 0 | 0 | 12 | 12 | [
"S",
"Ti"
] |
mp-1101643 | mp-1101643 | Li5GeAs3 | # generated using pymatgen
data_Li5GeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39579122
_cell_length_b 7.39579122
_cell_length_c 8.67338108
_cell_angle_alpha 73.04044451
_cell_angle_beta 73.04044451
_cell_angle_gamma 48.48248214
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5GeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.48733200
_cell_length_b 6.07312000
_cell_length_c 8.67338108
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.65713117
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5054687537046485,
2.131970446727435,
0.017694900666329113
],
[
4.540574242159481,
7.093532040605426e-16,
6.505035810000002
],
[
1.4991314529831976,
2.0981008434916832,
4.317302537599013
],
[
-1.531091246990519,
4.257315204234821,
2.161668588927288
],... | [
[
6.073120001390331,
0,
3.718713485270219e-16
],
[
-3.0365600006951685,
6.389285650962254,
-2.1573270504063826
],
[
0,
0,
8.67338108
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.516399 | 0 | 0.020044 | 15 | 15 | [
"As",
"Ge",
"Li"
] |
mp-1219028 | mp-1219028 | SmTiFe11C | # generated using pymatgen
data_SmTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89482100
_cell_length_b 6.51559400
_cell_length_c 6.51559400
_cell_angle_alpha 97.73667129
_cell_angle_beta 112.06285208
_cell_angle_gamma 67.93714792
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SmTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89482100
_cell_length_b 8.50745201
_cell_length_c 8.57180601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.770694995390627,
5.993267334864713,
2.841510439032406
],
[
5.361657762642657,
2.2136954852967605,
6.318015437315759
],
[
4.012199817379949,
4.678089150830644,
3.1319252688350923
],
[
2.7708784743336805,
1.3483948777448558,
6.19462634818127
],
[
... | [
[
4.5363845611011175,
0,
1.8386102729628224
],
[
2.251099131613079,
6.038300983600405,
0.9614775628880969
],
[
0,
0,
6.515594374564991
]
] | [
62,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.065346 | 0 | 0.050369 | 44 | 44 | [
"C",
"Fe",
"Sm",
"Ti"
] |
mp-22926 | mp-22926 | LaBi | # generated using pymatgen
data_LaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71620424
_cell_length_b 4.71620424
_cell_length_c 4.71620424
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66972000
_cell_length_b 6.66972000
_cell_length_c 6.66972000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
2.7229017875172534,
1.9253823184584216,
4.716204239999999
],
[
0,
0,
0
]
] | [
[
4.08435268127588,
0,
2.35810212
],
[
1.361450893758627,
3.850764636916843,
2.35810212
],
[
0,
0,
4.716204239999999
]
] | [
57,
83
] | [
1,
1,
1
] | -1.0474 | 0 | 0 | 225 | 225 | [
"Bi",
"La"
] |
mp-1453 | mp-1453 | NdSe | # generated using pymatgen
data_NdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23173427
_cell_length_b 4.23173427
_cell_length_c 4.23173427
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98457600
_cell_length_b 5.98457600
_cell_length_c 5.98457600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
0,
0,
0
],
[
2.4431929199234648,
1.7275982814248434,
4.23173427
]
] | [
[
3.6647893798851965,
0,
2.1158671349999993
],
[
1.2215964599617315,
3.455196562849687,
2.1158671349999993
],
[
0,
0,
4.23173427
]
] | [
60,
34
] | [
1,
1,
1
] | -2.066312 | 0 | 0 | 225 | 225 | [
"Nd",
"Se"
] |
mp-1103069 | mp-1103069 | TmCoSn | # generated using pymatgen
data_TmCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10765200
_cell_length_b 4.48971400
_cell_length_c 7.43512000
_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_TmCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48971400
_cell_length_b 7.10765200
_cell_length_c 7.43512000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3672855000000004,
0.1006017064079992,
1.5474194797599998
],
[
3.3672855,
3.6544277064079997,
2.170140520240001
],
[
1.1224284999999992,
7.007050293592,
5.88770052024
],
[
1.1224284999999994,
3.453224293592,
5.264979479760001
],
[
3.3672855,
... | [
[
4.489714,
0,
2.74915693959353e-16
],
[
-4.3521816356266416e-16,
7.107652,
4.3521816356266416e-16
],
[
0,
0,
7.43512
]
] | [
69,
69,
69,
69,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.486612 | 0 | 0 | 62 | 62 | [
"Co",
"Sn",
"Tm"
] |
mp-1217844 | mp-1217844 | Tb(CrFe5)2 | # generated using pymatgen
data_Tb(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67352900
_cell_length_b 6.39143003
_cell_length_c 6.39143003
_cell_angle_alpha 97.30040848
_cell_angle_beta 111.44507276
_cell_angle_gamma 68.55492724
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67352900
_cell_length_b 8.38097400
_cell_length_c 8.44505201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.5432722431787975,
2.189718122541271,
3.762387620077775
],
[
2.965123281735202,
3.759051009808092,
5.2342411998785225
],
[
3.8463672423101736,
4.606447223942126,
2.9907680999442254
],
[
2.662028282603826,
1.3423219084072366,
... | [
[
4.3499737841159245,
0,
1.7086841110472075
],
[
2.1584217407980746,
5.948769132349363,
0.8965150457429154
],
[
0,
0,
6.391429663166175
]
] | [
65,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.007957 | 0 | 0.024698 | 71 | 71 | [
"Cr",
"Fe",
"Tb"
] |
mp-1216655 | mp-1216655 | TiMo | # generated using pymatgen
data_TiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84799363
_cell_length_b 2.84799363
_cell_length_c 4.25072150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.95174274
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18714400
_cell_length_b 4.72084569
_cell_length_c 4.25072150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0.8916704340797894,
1.320755675099121,
2.12536075
],
[
0,
0,
0
]
] | [
[
2.84799363,
0,
1.7438931414857755e-16
],
[
-1.0646527618404211,
2.641511350198242,
1.7438931414857755e-16
],
[
0,
0,
4.2507215
]
] | [
22,
42
] | [
1,
1,
1
] | -0.086117 | 0 | 0.012054 | 65 | 65 | [
"Mo",
"Ti"
] |
mp-16263 | mp-16263 | CaZnGe | # generated using pymatgen
data_CaZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31788020
_cell_length_b 4.31788020
_cell_length_c 8.23724900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31788020
_cell_length_b 4.31788020
_cell_length_c 8.23724900
_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,
4.1186245
],
[
2.158940000471276,
1.2464646670535888,
6.1779367500000015
],
[
-5.862369848648453e-16,
2.4929293341071777,
2.0593122500000005
],
[
2.158940000471276,
1.2464646670535888,
2.059312250000001
],
[
-5.... | [
[
4.317880000942552,
0,
1.2231558550358164e-15
],
[
-2.1589400004712767,
3.7393940011607665,
2.643939083015867e-16
],
[
0,
0,
8.237249
]
] | [
20,
20,
30,
30,
32,
32
] | [
1,
1,
1
] | -0.530284 | 0 | 0 | 194 | 194 | [
"Ca",
"Zn",
"Ge"
] |
mp-862337 | mp-862337 | Sc2InAg | # generated using pymatgen
data_Sc2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96806578
_cell_length_b 4.96806578
_cell_length_c 4.96806578
_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_Sc2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02590600
_cell_length_b 7.02590600
_cell_length_c 7.02590600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.302471173152153,
3.0423065423955276,
7.45209867
],
[
1.4341570577173839,
1.0141021807985082,
2.4840328899999995
],
[
0,
0,
0
],
[
2.868314115434768,
2.0282043615970182,
4.968065779999999
]
] | [
[
4.302471173152153,
0,
2.48403289
],
[
1.434157057717384,
4.0564087231940364,
2.4840328900000004
],
[
0,
0,
4.96806578
]
] | [
21,
21,
49,
47
] | [
1,
1,
1
] | -0.376509 | 0 | 0 | 225 | 225 | [
"Sc",
"In",
"Ag"
] |
mp-28347 | mp-28347 | K3Al2As3 | # generated using pymatgen
data_K3Al2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07658900
_cell_length_b 7.66407100
_cell_length_c 10.58522639
_cell_angle_alpha 69.85114753
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K3Al2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66407100
_cell_length_b 6.07658900
_cell_length_c 10.58522639
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.14885247
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.557441750000001,
4.080132635332879,
3.0230514598607163
],
[
1.5191472499999996,
6.284807002768918,
7.45799125002314
],
[
1.5191472499999998,
3.7673284145210353,
0.20175748433310153
],
[
4.557441750000001,
3.427708291904345,
7.7435008971046
],
[
... | [
[
6.076589,
0,
3.720837634292008e-16
],
[
-4.405689336135778e-16,
7.19503670642538,
-2.6399680085622994
],
[
0,
0,
10.58522639
]
] | [
19,
19,
19,
19,
19,
19,
13,
13,
13,
13,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.569671 | 1.1862 | 0 | 11 | 11 | [
"Al",
"As",
"K"
] |
mp-1223975 | mp-1223975 | K2Nd2Ti3O10 | # generated using pymatgen
data_K2Nd2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19820412
_cell_length_b 15.19483684
_cell_length_c 3.90434391
_cell_angle_alpha 82.66829464
_cell_angle_beta 82.57028466
_cell_angle_gamma 14.76142070
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_K2Nd2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50301000
_cell_length_b 5.54008000
_cell_length_c 29.88727400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.672787291943493,
2.744320488964073,
5.6105524263084146
],
[
1.1008046175786548,
1.135145697338311,
8.587790691757563
],
[
2.085268850427287,
2.2895514277043483,
1.6140352303344314
],
[
1.541713448655746,
1.7331358484192958,
12.58430788768103
],
[
... | [
[
3.872421908994924,
0,
-0.4982468602828993
],
[
-0.09053552955389617,
3.871363422658758,
-0.4982468616482692
],
[
0,
0,
15.194836839999999
]
] | [
19,
19,
60,
60,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.381616 | 2.2681 | 0.020411 | 42 | 42 | [
"K",
"Nd",
"O",
"Ti"
] |
mp-2786 | mp-2786 | Ca5Zn3 | # generated using pymatgen
data_Ca5Zn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46775758
_cell_length_b 9.46775758
_cell_length_c 9.46775758
_cell_angle_alpha 130.71514611
_cell_angle_beta 130.71514611
_cell_angle_gamma 72.26604459
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Zn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89523800
_cell_length_b 7.89523800
_cell_length_c 15.29327199
_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
],
[
2.8330387227383675,
3.5077547628349546,
6.175806845655174
],
[
4.391949370537991,
6.851690362735992,
-3.1210901887225466
],
[
1.0441280630418568,
5.735438611087601,
-0.9513164883378539
],
[
6.288835707887343,
3.3439426154105614,
... | [
[
7.176199787001714,
0,
-3.291950734965635
],
[
-1.5101223415249792,
7.01550952566991,
-3.291950733724016
],
[
0,
0,
9.46775758
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.200852 | 0 | 0 | 140 | 140 | [
"Ca",
"Zn"
] |
mp-1078409 | mp-1078409 | Ba2LaBiO6 | # generated using pymatgen
data_Ba2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27169496
_cell_length_b 6.27169496
_cell_length_c 6.32250360
_cell_angle_alpha 60.20132591
_cell_angle_beta 60.20132591
_cell_angle_gamma 60.18673003
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85266001
_cell_length_b 6.28938800
_cell_length_c 6.32250360
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.05580832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.510046992608133,
1.276276692054127,
-1.5675788261973802
],
[
-2.665648103859295,
3.856939568404654,
4.752740288631479
],
[
2.7238436291941155,
0,
1.6044278814274775
],
[
0.9221994443744188,
2.566608130229391,
4.750783146327253
],
[
-0.952395048... | [
[
5.447687258388232,
0,
-3.107549067365452
],
[
-3.6032883696393943,
5.133216260458782,
-0.023694300420856972
],
[
0,
0,
6.316404830220407
]
] | [
56,
56,
57,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.788172 | 1.9996 | 0 | 12 | 12 | [
"Ba",
"Bi",
"La",
"O"
] |
mp-15109 | mp-15109 | Sm(ZnP)3 | # generated using pymatgen
data_Sm(ZnP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03370835
_cell_length_b 4.03370835
_cell_length_c 20.00945900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000569
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(ZnP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03370835
_cell_length_b 4.03370835
_cell_length_c 20.00945900
_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,
10.0047295
],
[
0,
0,
0
],
[
-6.673812614796809e-16,
2.3288626684690197,
15.00709425
],
[
2.016854001541826,
1.1644313342345096,
5.002364750000001
],
[
-6.673812614796809e-16,
2.3288626684690197,
7.425810376785002
],
[
2.016... | [
[
4.033708003083652,
0,
1.1426564796612195e-15
],
[
-2.016854001541827,
3.493294002703529,
2.469934009760726e-16
],
[
0,
0,
20.009459
]
] | [
62,
62,
30,
30,
30,
30,
30,
30,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.602201 | 0.1253 | 0 | 194 | 194 | [
"P",
"Sm",
"Zn"
] |
mp-1101845 | mp-1101845 | EuGaGe | # generated using pymatgen
data_EuGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29822025
_cell_length_b 4.29822025
_cell_length_c 17.86793200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29822025
_cell_length_b 4.29822025
_cell_length_c 17.86793200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
8.933966
],
[
0,
0,
0
],
[
0,
0,
13.400949
],
[
0,
0,
4.466982999999998
],
[
5.810825894579253e-16,
2.481578666510411,
11.57314889606
],
[
2.1491099999374144,
1.2407893332552056,
6.294783103940001
],
[
2.1491... | [
[
4.298219999874829,
0,
1.2175866299969668e-15
],
[
-2.1491099999374135,
3.7223679997656163,
2.6319008355964183e-16
],
[
0,
0,
17.867932
]
] | [
63,
63,
63,
63,
31,
31,
31,
31,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.598329 | 0 | 0 | 194 | 194 | [
"Eu",
"Ga",
"Ge"
] |
mp-627401 | mp-627401 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 36.42773699
_cell_length_b 36.42773699
_cell_length_c 36.42773731
_cell_angle_alpha 6.86266791
_cell_angle_beta 6.86266791
_cell_angle_gamma 6.86266723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36056622
_cell_length_b 4.36056622
_cell_length_c 109.02190906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.456258271825558,
2.578988077154596,
34.962420703223806
],
[
5.760615989209153,
3.3338642078189906,
13.208542968711903
],
[
1.8475819648553027,
1.0692584604113835,
5.614048984858172
],
[
0.978103625225588,
0.5660618020339968,
20.11507523021346
],
[
... | [
[
4.3527490024895465,
0,
0.2609901749044708
],
[
2.1685504869667227,
3.774097596002272,
0.2609901749044717
],
[
0,
0,
36.42773731
]
] | [
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.830274 | 2.3587 | 0.008835 | 160 | 160 | [
"Cd",
"I"
] |
mp-626785 | mp-626785 | KHO | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80570736
_cell_length_b 5.80570736
_cell_length_c 3.93668300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.55852971
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01334400
_cell_length_b 10.89578000
_cell_length_c 3.93668300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | [
[
3.0029372225469997,
1.344297769461652,
3.6496180621691754
],
[
1.0345957225469997,
2.4216958080887316,
0.7689258522677322
],
[
3.536483742903,
0.14693400542170557,
0.39890938772343
],
[
1.568142242903,
3.6190595721286787,
4.019634526713477
],
[
2... | [
[
3.936683,
0,
2.4105231176038997e-16
],
[
6.056179570595519e-16,
3.7659935775503843,
-1.387163445563093
],
[
0,
0,
5.80570736
]
] | [
19,
19,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.553806 | 3.6839 | 0 | 36 | 36 | [
"K",
"H",
"O"
] |
mp-7886 | mp-7886 | Cs2RbYF6 | # generated using pymatgen
data_Cs2RbYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94678390
_cell_length_b 6.94678390
_cell_length_c 6.94678390
_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_Cs2RbYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82423601
_cell_length_b 9.82423601
_cell_length_c 9.82423601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0053637773335793,
1.4180063256984443,
3.47339195
],
[
6.0160913320007365,
4.254018977095331,
10.420175849999998
],
[
4.010727554667157,
2.8360126513968877,
6.946783899999999
],
[
0,
0,
0
],
[
2.9018175359874525,
4.4042482392651285,
5.02... | [
[
6.016091332000738,
0,
3.4733919499999995
],
[
2.005363777333578,
5.672025302793775,
3.473391949999999
],
[
0,
0,
6.9467839
]
] | [
55,
55,
37,
39,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.565389 | 6.3513 | 0 | 225 | 225 | [
"Cs",
"F",
"Rb",
"Y"
] |
mp-1103848 | mp-1103848 | Y(Mo3Se4)2 | # generated using pymatgen
data_Y(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78437199
_cell_length_b 6.78437199
_cell_length_c 6.78437188
_cell_angle_alpha 89.23844779
_cell_angle_beta 89.23844779
_cell_angle_gamma 89.23844738
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53057598
_cell_length_b 9.53057598
_cell_length_c 11.90603587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.888230891427759,
1.5875240120891234,
3.8523675207389148
],
[
1.6374104494121362,
3.7924878125904393,
2.9391783067844184
],
[
3.8304254974670546,
2.867159070637689,
1.6763309744962696
],
[
3.9845236894592517,
5.195665094334293,
... | [
[
6.783772713339791,
0,
0.09017245944877009
],
[
0.0889818675472189,
6.783189106423417,
0.09017245944877009
],
[
0,
0,
6.78437188
]
] | [
39,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.952644 | 0 | 0.052586 | 148 | 148 | [
"Mo",
"Se",
"Y"
] |
mp-1214590 | mp-1214590 | Ba2PrCoCu2O7 | # generated using pymatgen
data_Ba2PrCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92436700
_cell_length_b 3.94586200
_cell_length_c 11.95319000
_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_Ba2PrCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92436700
_cell_length_b 3.94586200
_cell_length_c 11.95319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9621834999999999,
1.972931,
2.2027936191500004
],
[
1.9621834999999999,
1.972931,
9.750396380849999
],
[
1.9621834999999999,
1.972931,
5.976595
],
[
0,
0,
0
],
[
0,
0,
4.25420008695
],
[
0,
0,
7.698989913049999
],
[
... | [
[
3.924367,
0,
2.4029817426147504e-16
],
[
-2.416143634088587e-16,
3.945862,
2.416143634088587e-16
],
[
0,
0,
11.95319
]
] | [
56,
56,
59,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.187209 | 0 | 0.030266 | 47 | 47 | [
"Ba",
"Co",
"Cu",
"O",
"Pr"
] |
mp-625415 | mp-625415 | Tb(HO)3 | # generated using pymatgen
data_Tb(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51565800
_cell_length_b 6.33259500
_cell_length_c 6.44024130
_cell_angle_alpha 61.43201587
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33259500
_cell_length_b 3.51565800
_cell_length_c 6.44024130
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.56798413
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8789144999999998,
3.6640345084602983,
0.1037818560570775
],
[
2.6367435,
1.8975690951035546,
3.308205030778375
],
[
0.8789145,
0.7909601412916444,
1.5167343184038646
],
[
0.8789144999999998,
4.065237469214187,
3.3460448236856126
],
[
0.8789145,... | [
[
3.515658,
0,
2.1527196582983928e-16
],
[
-3.4055000256154287e-16,
5.561603603563853,
-3.028254413164549
],
[
0,
0,
6.4402413
]
] | [
65,
65,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.241991 | 4.049 | 0.018914 | 11 | 11 | [
"H",
"O",
"Tb"
] |
mp-4651 | mp-4651 | SrTiO3 | # generated using pymatgen
data_SrTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57946045
_cell_length_b 5.57946045
_cell_length_c 5.57946045
_cell_angle_alpha 120.13907092
_cell_angle_beta 120.13907092
_cell_angle_gamma 89.75929041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56772800
_cell_length_b 5.56772800
_cell_length_c 7.90710601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2190284869438197,
1.1380959356110416,
0.011720110053407229
],
[
0.00674765698226476,
3.414287806833124,
0.011720110117106228
],
[
0,
0,
0
],
[
1.6128880719630416,
2.276191871222083,
-2.778010114914744
],
[
2.553819056564492,
3.3189882055687... | [
[
4.825168901924597,
0,
-2.778010114978442
],
[
-1.5993927579985123,
4.5523837424441655,
-2.7780101148510457
],
[
0,
0,
5.57946045
]
] | [
38,
38,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.552249 | 1.8583 | 0 | 140 | 140 | [
"Sr",
"Ti",
"O"
] |
mp-1028686 | mp-1028686 | W2Se3S | # generated using pymatgen
data_W2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28615277
_cell_length_b 3.28615277
_cell_length_c 37.44742800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_W2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28615277
_cell_length_b 3.28615277
_cell_length_c 37.44742800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6430760008011296,
0.9486306671179628,
33.930140877672
],
[
1.6430760008011296,
0.9486306671179628,
19.860243439800005
],
[
3.964920243385107e-16,
1.897261334235926,
26.894930026740003
],
[
3.964920243385107e-16,
1.897261334235926,
12.823909166027999
... | [
[
3.2861520016022587,
0,
9.308910994330682e-16
],
[
-1.643076000801129,
2.8458920013538886,
2.0121882356448544e-16
],
[
0,
0,
37.447428
]
] | [
74,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.931671 | 0.6427 | 0.010981 | 156 | 156 | [
"S",
"Se",
"W"
] |
mp-1215450 | mp-1215450 | ZnGeAs2 | # generated using pymatgen
data_ZnGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99753767
_cell_length_b 6.99753767
_cell_length_c 6.99753777
_cell_angle_alpha 33.81437097
_cell_angle_beta 33.81437097
_cell_angle_gamma 33.81436754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07007821
_cell_length_b 4.07007821
_cell_length_c 19.77354782
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.785029796015824,
1.7070689571991722,
4.832595047147522
],
[
0.040297440100257834,
0.02470009805573814,
6.864963063130183
],
[
0.7320343066484599,
0.44869647077819097,
4.589215221939479
],
[
3.519317317213301,
2.1571465236539833,
2.4168596396694397
]
... | [
[
3.894157886433389,
0,
1.1836691957546497
],
[
1.7671852015488858,
3.470089639749668,
1.1836691957546497
],
[
0,
0,
6.99753777
]
] | [
30,
32,
33,
33
] | [
1,
1,
1
] | -0.107647 | 0 | 0.057468 | 160 | 160 | [
"As",
"Ge",
"Zn"
] |
mp-1221935 | mp-1221935 | Mn(VSi3)2 | # generated using pymatgen
data_Mn(VSi3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49767843
_cell_length_b 4.49767843
_cell_length_c 6.35550100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.55490611
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn(VSi3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45990200
_cell_length_b 7.81189600
_cell_length_c 6.35550100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
3.905948001751581,
6.355501000000001
],
[
1.1149755005492377,
1.9529740008757905,
2.0976712380560008
],
[
3.3449265016477128,
1.9529740008757905,
4.257829761944001
],
[
2.2299510010984758,
2.6170789039256013,
6.355501000000001
],
[
3.357287120... | [
[
4.459902002196951,
0,
1.2633874136572464e-15
],
[
-2.2299510010984753,
3.905948001751581,
2.7540337464467963e-16
],
[
0,
0,
6.355501
]
] | [
25,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.384468 | 0 | 0.025138 | 21 | 21 | [
"Mn",
"Si",
"V"
] |
mp-979285 | mp-979285 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10598532
_cell_length_b 5.10598532
_cell_length_c 5.10598532
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural X... | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89588400
_cell_length_b 5.89588400
_cell_length_c 5.89588400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_... | [
[
0,
0,
0
]
] | [
[
4.81396912681507,
0,
-1.7019951074212787
],
[
-2.4069845634075353,
4.169019555931635,
-1.701995106289361
],
[
0,
0,
5.10598532
]
] | [
54
] | [
1,
1,
1
] | 0.001937 | 6.4618 | 0.001937 | 229 | 229 | [
"Xe"
] |
mp-1220515 | mp-1220515 | Nb4C3 | # generated using pymatgen
data_Nb4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44535665
_cell_length_b 10.44535665
_cell_length_c 10.44535695
_cell_angle_alpha 17.38739157
_cell_angle_beta 17.38739157
_cell_angle_gamma 17.38739008
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15767416
_cell_length_b 3.15767416
_cell_length_c 30.85509001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8944183340521645,
1.6971426137821064,
1.9616770084932011
],
[
1.7511824396514437,
1.0268060797827345,
9.438258457073816
],
[
4.068426687977898,
2.3855225839276524,
4.729205504689307
],
[
0.57717408572571,
0.3384261096371895,
6.670729960877711
],
[
... | [
[
3.1213942444185023,
0,
0.47728925778350567
],
[
1.524206529285106,
2.723948693564841,
0.47728925778350567
],
[
0,
0,
10.44535695
]
] | [
41,
41,
41,
41,
6,
6,
6
] | [
1,
1,
1
] | -0.474459 | 0 | 0.05411 | 166 | 166 | [
"C",
"Nb"
] |
mp-1205791 | mp-1205791 | Ho2Ge2Ru | # generated using pymatgen
data_Ho2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78156093
_cell_length_b 5.78156093
_cell_length_c 10.17122963
_cell_angle_alpha 63.93517329
_cell_angle_beta 63.93517329
_cell_angle_gamma 43.58363245
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73680800
_cell_length_b 4.29263800
_cell_length_c 10.17122963
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.24244147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.526044070027059,
3.612323276938162,
4.577513796264626
],
[
0.659210009717443,
1.7457997040270172,
6.4732440379499
],
[
3.9254604581862425,
1.3804721629388494,
2.041823933272923
],
[
2.2597936215582597,
3.9776508180263286,
9.008933900941603
],
[
... | [
[
4.174980774498403,
0,
0.9981365375187808
],
[
2.010273305246099,
5.358122980965178,
0.8220499658598781
],
[
0,
0,
9.230571330835867
]
] | [
67,
67,
67,
67,
32,
32,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.800808 | 0 | 0 | 12 | 12 | [
"Ge",
"Ho",
"Ru"
] |
mp-561122 | mp-561122 | Gd2SnS5 | # generated using pymatgen
data_Gd2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85894700
_cell_length_b 7.79802900
_cell_length_c 11.37985100
_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_Gd2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85894700
_cell_length_b 7.79802900
_cell_length_c 11.37985100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9294734999999998,
4.180655913392999,
9.41603011293
],
[
1.9294734999999996,
7.516387586607,
3.726104612930001
],
[
1.9294734999999998,
3.617373086607,
1.9638208870700005
],
[
1.9294735,
0.28164141339300003,
7.65374638707
],
[
0,
0,
0
... | [
[
3.858947,
0,
2.362923545814641e-16
],
[
-4.774915627254118e-16,
7.798029,
4.774915627254118e-16
],
[
0,
0,
11.379851
]
] | [
64,
64,
64,
64,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.741358 | 0 | 0.01334 | 55 | 55 | [
"Gd",
"S",
"Sn"
] |
mp-37267 | mp-37267 | NaYF4 | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07122245
_cell_length_b 6.07122245
_cell_length_c 7.10516000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000487
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07122245
_cell_length_b 6.07122245
_cell_length_c 7.10516000
_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,
5.0609273112399995
],
[
0,
0,
2.04423268876
],
[
3.0356110015485807,
1.752611000912043,
3.552580000000001
],
[
-6.687695583650404e-16,
3.505222001824086,
1.8002912304800007
],
[
-6.687695583650404e-16,
3.505222001824086,
5.304868769... | [
[
6.071222003097161,
0,
1.7198372207401624e-15
],
[
-3.0356110015485815,
5.257833002736128,
3.7175515701520256e-16
],
[
0,
0,
7.10516
]
] | [
11,
11,
11,
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.955696 | 7.3763 | 0.012894 | 174 | 174 | [
"F",
"Na",
"Y"
] |
mp-25391 | mp-25391 | Li2CrPO4F | # generated using pymatgen
data_Li2CrPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31068400
_cell_length_b 5.56847028
_cell_length_c 7.62224560
_cell_angle_alpha 107.73633880
_cell_angle_beta 107.17042045
_cell_angle_gamma 93.90910532
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CrPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31068400
_cell_length_b 5.56847028
_cell_length_c 7.62224560
_cell_angle_alpha 107.73633880
_cell_angle_beta 107.17042045
_cell_angle_gamma 93.90910532
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.350049097533766,
2.8539073008972795,
-0.23102858394233247
],
[
2.4728057650125463,
0.9428688211585238,
5.401997002127206
],
[
1.6500343757046252,
4.768225905718783,
1.3132252726558842
],
[
3.453542675077144,
2.3054108433898834,
3.206537339868999
],
... | [
[
5.073991578919005,
0,
-1.5677927174582198
],
[
-0.9214853748952028,
5.223129112656487,
-1.696363238111982
],
[
0,
0,
7.6222456
]
] | [
3,
3,
3,
3,
24,
24,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.662841 | 2.801 | 0.040913 | 1 | 1 | [
"Cr",
"F",
"Li",
"O",
"P"
] |
mp-1103398 | mp-1103398 | TmAsSe | # generated using pymatgen
data_TmAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87337900
_cell_length_b 3.88647800
_cell_length_c 17.40454100
_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_TmAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87337900
_cell_length_b 3.88647800
_cell_length_c 17.40454100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.90503425,
0.9361942530299999,
14.987032850558998
],
[
2.90503425,
1.00704474697,
6.284762350558999
],
[
0.9683447499999998,
2.95028374697,
2.417508149441
],
[
0.9683447499999998,
2.8794332530299998,
11.119778649441
],
[
0.96834475,
0.877228... | [
[
3.873379,
0,
2.371760597117288e-16
],
[
-2.3797814213283032e-16,
3.886478,
2.3797814213283032e-16
],
[
0,
0,
17.404541
]
] | [
69,
69,
69,
69,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.549127 | 0.187 | 0 | 62 | 62 | [
"As",
"Se",
"Tm"
] |
mp-1190029 | mp-1190029 | Sm3Os | # generated using pymatgen
data_Sm3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46645100
_cell_length_b 7.48083700
_cell_length_c 9.44318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sm3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46645100
_cell_length_b 7.48083700
_cell_length_c 9.44318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.1383454160329998,
5.06190835605,
0.6117486050160005
],
[
1.094880083967,
1.3214898560500001,
4.109845394984
],
[
4.328105583967001,
2.41892864395,
5.333342605016
],
[
5.371570916033,
6.159347143950001,
8.831439394984
],
[
4.328105583967001,
... | [
[
6.466451,
0,
3.9595592594966007e-16
],
[
-4.580691543496544e-16,
7.480837,
4.580691543496544e-16
],
[
0,
0,
9.443188
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.158275 | 0 | 0 | 62 | 62 | [
"Os",
"Sm"
] |
mp-1039430 | mp-1039430 | CaMg | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09414050
_cell_length_b 7.09414050
_cell_length_c 8.05083813
_cell_angle_alpha 75.78767876
_cell_angle_beta 75.78767876
_cell_angle_gamma 29.26227481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.72818400
_cell_length_b 3.58389200
_cell_length_c 8.05083813
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.69918967
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.8402077639043306e-15,
5.275366635896275,
0.8410106373902329
],
[
1.791945999981705,
2.2019302656789184,
2.3210639116831686
],
[
1.7919459999817047,
2.814936433646989,
6.601740400016437
],
[
-7.965158147436184e-16,
0.0017793697796501535,
7.980651089768... | [
[
3.583891999963412,
0,
2.1945009331224992e-16
],
[
-1.7919459999817087,
6.639439476302654,
-1.741723975664272
],
[
0,
0,
8.05083813
]
] | [
20,
20,
20,
12,
12,
12
] | [
1,
1,
1
] | -0.013179 | 0 | 0.066383 | 8 | 8 | [
"Ca",
"Mg"
] |
mp-1078833 | mp-1078833 | Tb(AlAu)2 | # generated using pymatgen
data_Tb(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35551400
_cell_length_b 4.35551400
_cell_length_c 10.53230600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35551400
_cell_length_b 4.35551400
_cell_length_c 10.53230600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3334915696853713e-16,
2.177757,
2.613360023168
],
[
2.177757,
0,
7.918945976832
],
[
0,
0,
5.266153
],
[
2.177757,
2.177757,
5.266153
],
[
-1.3334915696853713e-16,
2.177757,
9.148971865348
],
[
2.177757,
0,
1.3833341346... | [
[
4.355514,
0,
2.6669831393707425e-16
],
[
-2.6669831393707425e-16,
4.355514,
2.6669831393707425e-16
],
[
0,
0,
10.532306
]
] | [
65,
65,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.715988 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Tb"
] |
mp-1221937 | mp-1221937 | Mn2NiO3 | # generated using pymatgen
data_Mn2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38579298
_cell_length_b 5.38579298
_cell_length_c 5.38579298
_cell_angle_alpha 146.31412142
_cell_angle_beta 131.60605545
_cell_angle_gamma 60.25794634
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12105800
_cell_length_b 4.41500200
_cell_length_c 9.31632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8163504444149677,
1.3351834876212703,
2.6965777710943355
],
[
1.622992304688504,
2.654488082393881,
-0.024706939780359063
],
[
0,
0,
0
],
[
-0.27391501874098445,
1.9948357850075755,
-0.9047991049020987
],
[
0.5596230346841664,
3.35813049851... | [
[
2.9871727865854405,
0,
-0.9043239388818262
],
[
-0.5478300374819689,
3.989671570015151,
-1.8095982098041974
],
[
0,
0,
5.385792980000001
]
] | [
25,
25,
28,
8,
8,
8
] | [
1,
1,
1
] | -1.688998 | 0 | 0.041107 | 71 | 71 | [
"Mn",
"Ni",
"O"
] |
mp-1206429 | mp-1206429 | Li2UN2 | # generated using pymatgen
data_Li2UN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49300606
_cell_length_b 3.49300606
_cell_length_c 5.54524600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2UN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49300606
_cell_length_b 3.49300606
_cell_length_c 5.54524600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7465030004338098,
1.0083440002010127,
2.185614348932
],
[
-3.5131179450226703e-16,
2.016688000402026,
3.359631651068
],
[
0,
0,
0
],
[
1.7465030004338098,
1.0083440002010127,
4.293539801404
],
[
-3.5131179450226703e-16,
2.016688000402026,
... | [
[
3.4930060008676196,
0,
9.894880683816656e-16
],
[
-1.7465030004338102,
3.0250320006030385,
2.1388493453906538e-16
],
[
0,
0,
5.545246
]
] | [
3,
3,
92,
7,
7
] | [
1,
1,
1
] | -1.067858 | 0 | 0.043975 | 164 | 164 | [
"Li",
"N",
"U"
] |
mp-1079112 | mp-1079112 | Y2InPd2 | # generated using pymatgen
data_Y2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78761200
_cell_length_b 7.78761200
_cell_length_c 3.71424300
_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_Y2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78761200
_cell_length_b 7.78761200
_cell_length_c 3.71424300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8571214999999999,
5.239575442108,
1.3457694421080004
],
[
1.8571214999999996,
2.5480365578920003,
6.441842557892
],
[
1.8571215,
1.345769442108,
2.5480365578920003
],
[
1.8571214999999994,
6.441842557892,
5.239575442108
],
[
-2.384268527200379e... | [
[
3.714243,
0,
2.274317900602731e-16
],
[
-4.768537054400759e-16,
7.787612,
4.768537054400759e-16
],
[
0,
0,
7.787612
]
] | [
39,
39,
39,
39,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.866564 | 0 | 0 | 127 | 127 | [
"In",
"Pd",
"Y"
] |
mp-1217039 | mp-1217039 | V4(CrS2)5 | # generated using pymatgen
data_V4(CrS2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87253600
_cell_length_b 6.67529144
_cell_length_c 8.19451867
_cell_angle_alpha 106.22459062
_cell_angle_beta 110.94376624
_cell_angle_gamma 89.93393461
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_V4(CrS2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87253600
_cell_length_b 6.67529144
_cell_length_c 8.19451867
_cell_angle_alpha 106.22459062
_cell_angle_beta 110.94376624
_cell_angle_gamma 89.93393461
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.8895912753868442,
3.798241042399903,
6.078315143999983
],
[
3.1561650787742073,
1.4126163138176424,
8.088525352376182
],
[
1.6227794034993799,
4.957866377112632,
4.070238091015432
],
[
0.8893532068867429,
2.5722416485303716,
6.080448299391631
],
[
... | [
[
5.484547542300786,
0,
2.0991468094295875
],
[
-0.7056030600271993,
6.370482690930275,
1.8650979639620255
],
[
0,
0,
8.19451867
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.97629 | 0 | 0.07187 | 2 | 2 | [
"Cr",
"S",
"V"
] |
mp-557592 | mp-557592 | CrAg(PS3)2 | # generated using pymatgen
data_CrAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67979500
_cell_length_b 5.96965300
_cell_length_c 7.36758116
_cell_angle_alpha 75.43178469
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CrAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96965300
_cell_length_b 10.67979500
_cell_length_c 7.36758116
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.56821531
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.36077274944560767,
7.130705000253884,
0.8779752671550003
],
[
4.477239750000001,
2.1211189946978497e-17,
9.801819732845
],
[
-0.36077274944560767,
7.130705000253884,
4.684702756545002
],
[
2.624053750554393,
7.130705000253884,
5.995092243455001
],
... | [
[
5.969653000000001,
0,
3.655358219235198e-16
],
[
-1.853185999445608,
7.130705000253884,
4.511342342526172e-16
],
[
0,
0,
10.679795
]
] | [
24,
24,
47,
47,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.648478 | 0 | 0 | 13 | 13 | [
"Ag",
"Cr",
"P",
"S"
] |
mp-1112564 | mp-1112564 | Cs2TlPdF6 | # generated using pymatgen
data_Cs2TlPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62069453
_cell_length_b 6.62069453
_cell_length_c 6.62069453
_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_Cs2TlPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36307600
_cell_length_b 9.36307600
_cell_length_c 9.36307600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9112298845588915,
1.3514436117779753,
3.310347265000003
],
[
5.733689653676674,
4.054330835333923,
9.931041795
],
[
3.8224597691177826,
2.702887223555949,
6.6206945300000015
],
[
0,
0,
0
],
[
2.768416487783556,
4.193529527347055,
4.7950... | [
[
5.733689653676674,
0,
3.3103472650000008
],
[
1.911229884558891,
5.405774447111897,
3.3103472650000003
],
[
0,
0,
6.620694529999999
]
] | [
55,
55,
81,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.311827 | 0 | 0.034503 | 225 | 225 | [
"Cs",
"F",
"Pd",
"Tl"
] |
mp-8393 | mp-8393 | Tl3SbS3 | # generated using pymatgen
data_Tl3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20587971
_cell_length_b 6.20587971
_cell_length_c 6.20587968
_cell_angle_alpha 104.29486579
_cell_angle_beta 104.29486579
_cell_angle_gamma 104.29486011
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80023017
_cell_length_b 9.80023017
_cell_length_c 7.64741447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.284265645539765,
3.2106719770624315,
-0.6651211961714457
],
[
-0.080514345591421,
3.2106719770624315,
2.3777660636194353
],
[
3.0595972642746054,
0.9766072314822095,
2.377766063619435
],
[
3.9955449143387196,
5.615977333726582,
3.1051374222628185
],
... | [
[
6.013732398675548,
0,
-1.5323072838401968
],
[
-1.9717000705308356,
5.681318174046289,
-1.5323072838401968
],
[
0,
0,
6.20587968
]
] | [
81,
81,
81,
51,
16,
16,
16
] | [
1,
1,
1
] | -0.553641 | 1.7082 | 0 | 160 | 160 | [
"S",
"Sb",
"Tl"
] |
mp-570904 | mp-570904 | GaNi2 | # generated using pymatgen
data_GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04622693
_cell_length_b 4.04622693
_cell_length_c 5.02422100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04622693
_cell_length_b 4.04622693
_cell_length_c 5.02422100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0231140007501764,
1.1680450005137188,
3.7681657500000005
],
[
-5.198148578800097e-16,
2.336090001027438,
1.2560552500000004
],
[
0,
0,
0
],
[
-5.198148578800097e-16,
2.336090001027438,
3.7681657500000005
],
[
2.0231140007501764,
1.168045000... | [
[
4.046228001500353,
0,
1.1462031065626348e-15
],
[
-2.0231140007501764,
3.5041350015411568,
2.477599429224161e-16
],
[
0,
0,
5.024221
]
] | [
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.326919 | 0 | 0.020255 | 194 | 194 | [
"Ga",
"Ni"
] |
mp-1311921 | mp-1311921 | MnTlO3 | # generated using pymatgen
data_MnTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64092022
_cell_length_b 5.55162146
_cell_length_c 7.83613276
_cell_angle_alpha 87.99068527
_cell_angle_beta 88.49659013
_cell_angle_gamma 88.57343192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55162146
_cell_length_b 5.64092022
_cell_length_c 7.83613276
_cell_angle_alpha 88.49659013
_cell_angle_beta 87.99068527
_cell_angle_gamma 88.57343192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.615386812644754,
2.8180908730758922,
4.185289232082773
],
[
2.775413509127674,
0.0011612949890658416,
4.016595627268978
],
[
2.910620704521259,
5.63644670180463,
0.24745742676897423
],
[
5.614817917350447,
2.817273456700094,
8.103017108947723
],
[
... | [
[
5.548207990620693,
0,
0.19465078459957164
],
[
0.13532898783599848,
5.637354315849481,
0.14799767237819864
],
[
0,
0,
7.83613276
]
] | [
25,
25,
25,
25,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.494893 | 0 | 0.064051 | 2 | 2 | [
"Mn",
"O",
"Tl"
] |
mp-27138 | mp-27138 | K2PdBr4 | # generated using pymatgen
data_K2PdBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54063500
_cell_length_b 7.54063500
_cell_length_c 4.45169900
_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_K2PdBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54063500
_cell_length_b 7.54063500
_cell_length_c 4.45169900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2258494999999994,
3.7703174999999995,
3.6715933618514933e-16
],
[
2.2258494999999994,
7.540635,
3.7703175
],
[
0,
0,
0
],
[
-3.544540559016047e-16,
5.788674026639999,
5.78867402664
],
[
-1.0727666991282023e-16,
1.75196097336,
1.75196097... | [
[
4.451699,
0,
2.7258794655587365e-16
],
[
-4.617307258144251e-16,
7.540635,
4.617307258144251e-16
],
[
0,
0,
7.540635
]
] | [
19,
19,
46,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.489386 | 1.4458 | 0 | 123 | 123 | [
"K",
"Pd",
"Br"
] |
mp-1208150 | mp-1208150 | ThCrSb3 | # generated using pymatgen
data_ThCrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19999200
_cell_length_b 6.31517100
_cell_length_c 12.95584900
_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_ThCrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19999200
_cell_length_b 6.31517100
_cell_length_c 12.95584900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5499979999999998,
3.1801243452990002,
3.986139017679
],
[
4.6499939999999995,
3.135046654701,
8.969709982321001
],
[
1.549998,
0.022538845299,
8.969709982321
],
[
4.6499939999999995,
6.292632154701,
3.9861390176790006
],
[
-2.9001952317068216e-... | [
[
6.199992,
0,
3.7964001787695983e-16
],
[
-3.866926975609095e-16,
6.315171,
3.866926975609095e-16
],
[
0,
0,
12.955849
]
] | [
90,
90,
90,
90,
24,
24,
24,
24,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.519843 | 0 | 0.029786 | 57 | 57 | [
"Cr",
"Sb",
"Th"
] |
mp-1206447 | mp-1206447 | Dy2MgNi2 | # generated using pymatgen
data_Dy2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30845100
_cell_length_b 7.30845100
_cell_length_c 3.75196800
_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_Dy2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30845100
_cell_length_b 7.30845100
_cell_length_c 3.75196800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8759839999999999,
4.940030518234,
1.2858050182340004
],
[
1.8759839999999999,
2.368420481766,
6.022645981766001
],
[
1.875984,
1.285805018234,
2.3684204817660004
],
[
1.8759839999999997,
6.022645981766001,
4.940030518234001
],
[
0,
0,
0... | [
[
3.751968,
0,
2.297417800851648e-16
],
[
-4.475135561937636e-16,
7.308451,
4.475135561937636e-16
],
[
0,
0,
7.308451
]
] | [
66,
66,
66,
66,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.382267 | 0 | 0 | 127 | 127 | [
"Dy",
"Mg",
"Ni"
] |
mp-8808 | mp-8808 | Er2Si5Ru3 | # generated using pymatgen
data_Er2Si5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22919476
_cell_length_b 8.22919476
_cell_length_c 8.22919476
_cell_angle_alpha 140.32900137
_cell_angle_beta 108.61685968
_cell_angle_gamma 84.89616505
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er2Si5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58467400
_cell_length_b 9.60218200
_cell_length_c 12.14446799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9909623864147477,
4.7580482872941685,
2.7098161226758912
],
[
5.2831864871774314,
2.7741798987429633,
10.041447903594449
],
[
3.7384045589557773,
6.8067540960707795,
6.094714754193582
],
[
3.5357443146364016,
0.7254740899663524,
6.6565492720767585
],... | [
[
5.2533392721394625,
0,
1.8949960829917614
],
[
2.020809601452716,
7.532228186037131,
2.6270731824895477
],
[
0,
0,
8.229194760789031
]
] | [
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.812514 | 0 | 0 | 72 | 72 | [
"Er",
"Ru",
"Si"
] |
mp-985626 | mp-985626 | Na3Mn2SbO6 | # generated using pymatgen
data_Na3Mn2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55753018
_cell_length_b 5.78683475
_cell_length_c 5.55759750
_cell_angle_alpha 80.62129224
_cell_angle_beta 119.86228591
_cell_angle_gamma 80.62160279
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na3Mn2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56912816
_cell_length_b 9.61929701
_cell_length_c 5.78683475
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.97990598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.2645267359362529,
2.3096983936060282,
1.9877672527199945
],
[
4.037446422854899,
0.7915428782823597,
1.987767439992009
],
[
-1.5084895457998253,
3.8278677671200585,
1.987767264737555
],
[
-0.138233769949716,
3.077626915512161,
-0.9055181562884534
],
... | [
[
5.483246408025775,
0,
-0.9056216265545243
],
[
-2.9542916345886145,
4.619396787212057,
-0.9056623168162091
],
[
0,
0,
5.786834750000001
]
] | [
11,
11,
11,
25,
25,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.036329 | 0.8572 | 0 | 12 | 12 | [
"Na",
"Mn",
"Sb",
"O"
] |
mp-1223278 | mp-1223278 | Li(TiS2)2 | # generated using pymatgen
data_Li(TiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09035866
_cell_length_b 7.09035866
_cell_length_c 5.90958924
_cell_angle_alpha 66.17937978
_cell_angle_beta 66.17937978
_cell_angle_gamma 27.93952458
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li(TiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.76129800
_cell_length_b 3.42336400
_cell_length_c 5.90958924
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.59389554
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.3641852418120364,
2.6867369984726817,
-1.6065831577549674
],
[
2.0522217877876954,
4.088396943627886,
1.1591980864834706
],
[
0.6761486958363772,
1.2850770533174773,
2.7179942580065957
],
[
1.52698745640881,
5.196756557607822,
-0.9521479910680973
],
... | [
[
3.322112069763039,
0,
-0.8264335867434777
],
[
-0.5937415861389667,
5.373473996945364,
-2.3867327287664577
],
[
0,
0,
7.090358660000001
]
] | [
3,
22,
22,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.67909 | 0 | 0 | 12 | 12 | [
"Li",
"S",
"Ti"
] |
mp-3316 | mp-3316 | BaCeO3 | # generated using pymatgen
data_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27870136
_cell_length_b 6.27870136
_cell_length_c 6.27870136
_cell_angle_alpha 120.05420989
_cell_angle_beta 119.53397785
_cell_angle_gamma 90.35759819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27355600
_cell_length_b 6.32287600
_cell_length_c 8.85167200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.516126054759416,
1.233575937231642,
4.726690146405261
],
[
2.754507452050531,
3.911490305252027,
7.781239283035097
],
[
2.717271089348141,
4.603045401169605e-16,
1.5671037147976077
],
[
6.352587842753114,
2.572533121241834,
7.821068429517785
],
[
... | [
[
5.434542178696282,
0,
3.134207429595215
],
[
1.8360913281136644,
5.145066242483669,
3.095020640213346
],
[
0,
0,
6.278701359631796
]
] | [
56,
56,
58,
58,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.589427 | 2.2231 | 0.001183 | 74 | 74 | [
"Ba",
"Ce",
"O"
] |
mp-23330 | mp-23330 | NaClO3 | # generated using pymatgen
data_NaClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68960600
_cell_length_b 6.68960600
_cell_length_c 6.68960600
_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_NaClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68960600
_cell_length_b 6.68960600
_cell_length_c 6.68960600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.429666703774,
0.429666703774,
0.429666703774
],
[
2.9151362962259997,
6.259939296226,
3.7744697037740007
],
[
3.7744697037740003,
2.915136296226,
6.259939296226001
],
[
6.259939296226,
3.7744697037740003,
2.915136296226001
],
[
2.82130788247,
... | [
[
6.689606,
0,
4.096202287728465e-16
],
[
-4.096202287728465e-16,
6.689606,
4.096202287728465e-16
],
[
0,
0,
6.689606
]
] | [
11,
11,
11,
11,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.082864 | 5.6597 | 0.034847 | 198 | 198 | [
"Na",
"Cl",
"O"
] |
mp-714885 | mp-714885 | VO | # generated using pymatgen
data_VO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19710642
_cell_length_b 3.19701044
_cell_length_c 5.13072800
_cell_angle_alpha 89.99940676
_cell_angle_beta 71.84831022
_cell_angle_gamma 119.99798611
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO
... | # generated using pymatgen
data_VO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19708309
_cell_length_b 3.19708309
_cell_length_c 7.18089731
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO
... | [
[
1.5985532072081616,
0,
2.5653175468887226
],
[
0,
0,
0
],
[
0.000041620012574713234,
1.2916948235630643,
3.350102950986625
],
[
1.5985980231170478,
1.2916586566143415,
0.7845077801286625
]
] | [
[
3.1971064144163224,
0,
-0.00018895296310074113
],
[
-1.5984667712866998,
2.5833534801774056,
-0.9960243626621572
],
[
0,
0,
5.130824046740546
]
] | [
23,
23,
8,
8
] | [
1,
1,
1
] | -2.089638 | 0.9575 | 0.022485 | 166 | 166 | [
"V",
"O"
] |
mp-1212337 | mp-1212337 | Ho2Si5Rh3 | # generated using pymatgen
data_Ho2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15180959
_cell_length_b 8.15180959
_cell_length_c 8.15180959
_cell_angle_alpha 138.73056847
_cell_angle_beta 105.00361914
_cell_angle_gamma 89.39860047
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74553800
_cell_length_b 9.92460599
_cell_length_c 11.58874399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.716884853340009,
6.7789413755507,
6.618261051789402
],
[
0.9350723906977295,
0.7591456702038492,
5.66866732294196
],
[
2.809015530124951,
2.738541795200353,
8.84408111631589
],
[
4.842941713912788,
4.799545250554196,
3.4428472584154717
],
[
4.4... | [
[
5.376939794846566,
0,
2.0247778430409937
],
[
2.2750174491911723,
7.5380870457545495,
2.1103409412033645
],
[
0,
0,
8.151809590487003
]
] | [
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.964501 | 0 | 0 | 72 | 72 | [
"Ho",
"Rh",
"Si"
] |
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