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-30819 | mp-30819 | LiAl2Pt | # generated using pymatgen
data_LiAl2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30651647
_cell_length_b 4.30651647
_cell_length_c 4.30651647
_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_LiAl2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09033400
_cell_length_b 6.09033400
_cell_length_c 6.09033400
_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
],
[
3.7295526648360853,
2.6371919800979557,
6.459774704999999
],
[
1.2431842216120284,
0.8790639933659852,
2.153258235
],
[
2.4863684432240563,
1.7581279867319712,
4.30651647
]
] | [
[
3.7295526648360857,
0,
2.1532582349999996
],
[
1.243184221612028,
3.5162559734639407,
2.1532582349999996
],
[
0,
0,
4.30651647
]
] | [
3,
13,
13,
78
] | [
1,
1,
1
] | -0.827009 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Pt"
] |
mp-30670 | mp-30670 | Th3Ga2 | # generated using pymatgen
data_Th3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01703600
_cell_length_b 8.01703600
_cell_length_c 4.21828900
_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_Th3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01703600
_cell_length_b 8.01703600
_cell_length_c 4.21828900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.218289,
4.008518,
4.0085180000000005
],
[
2.1091444999999998,
5.418818853867999,
1.4103008538680004
],
[
2.1091445,
1.410300853868,
2.5982171461320003
],
[
2.1091444999999998,
6.606735146131999,
5.418818853868
],
[
... | [
[
4.218289,
0,
2.582957060864245e-16
],
[
-4.909018738024549e-16,
8.017036,
4.909018738024549e-16
],
[
0,
0,
8.017036
]
] | [
90,
90,
90,
90,
90,
90,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.4099 | 0 | 0.021175 | 127 | 127 | [
"Th",
"Ga"
] |
mp-1028576 | mp-1028576 | Te8MoW3 | # generated using pymatgen
data_Te8MoW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55496612
_cell_length_b 3.55496612
_cell_length_c 40.12675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te8MoW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55496612
_cell_length_b 3.55496612
_cell_length_c 40.12675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7774830016993757,
1.0262303343909598,
27.005347587756997
],
[
1.7774830016993757,
1.0262303343909598,
11.926314208511997
],
[
1.646956632558868e-17,
2.05246066878192,
38.173948243838
],
[
1.646956632558868e-17,
2.05246066878192,
23.097001455957
],
... | [
[
3.554966003398751,
0,
1.00703990860359e-15
],
[
-1.7774830016993755,
3.07869100317288,
2.1767889399676427e-16
],
[
0,
0,
40.126757
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
74,
74,
74
] | [
1,
1,
1
] | -0.410594 | 1.7191 | 0.018987 | 156 | 156 | [
"Mo",
"Te",
"W"
] |
mp-1069044 | mp-1069044 | TbCoSi3 | # generated using pymatgen
data_TbCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56452680
_cell_length_b 5.56452680
_cell_length_c 5.56452680
_cell_angle_alpha 137.29742845
_cell_angle_beta 137.29742845
_cell_angle_gamma 61.98074163
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05192200
_cell_length_b 4.05192200
_cell_length_c 9.54042401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.009060654388340581,
0.01056939484716061,
0.023178053705772545
],
[
2.1125871647016665,
2.4643659205794797,
-0.1603190394004016
],
[
1.3716980308496936,
1.6001071752366391,
3.50893978122031
],
[
0.5466584008758453,
2.8387962432578093,
1.3984064749214256... | [
[
3.7738211964069217,
0,
-1.4752442129072754
],
[
-0.576695441876018,
3.7294971232041676,
-1.4752442121553424
],
[
0,
0,
5.5645268
]
] | [
65,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.629118 | 0 | 0 | 107 | 107 | [
"Co",
"Si",
"Tb"
] |
mp-30786 | mp-30786 | TmMn2 | # generated using pymatgen
data_TmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29972123
_cell_length_b 5.29972123
_cell_length_c 8.01122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29972123
_cell_length_b 5.29972123
_cell_length_c 8.01122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6498609983036507,
1.529897665618408,
7.530336136898002
],
[
-7.882480592916114e-16,
3.059795331236816,
3.5247231368980008
],
[
-7.882480592916114e-16,
3.059795331236816,
0.48088986310200116
],
[
2.6498609983036507,
1.529897665618408,
4.486502863102002
... | [
[
5.299721996607303,
0,
1.5012890559249646e-15
],
[
-2.649860998303653,
4.589692996855224,
3.245143320346387e-16
],
[
0,
0,
8.011226
]
] | [
69,
69,
69,
69,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | 0.014737 | 0 | 0.032929 | 194 | 194 | [
"Mn",
"Tm"
] |
mp-10881 | mp-10881 | Ce3AlN | # generated using pymatgen
data_Ce3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86802700
_cell_length_b 4.86802700
_cell_length_c 4.86802700
_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_Ce3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86802700
_cell_length_b 4.86802700
_cell_length_c 4.86802700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.490403420928223e-16,
2.4340135,
2.4340135
],
[
2.4340135,
0,
2.4340135
],
[
2.4340135,
2.4340135,
2.980806841856446e-16
],
[
0,
0,
0
],
[
2.4340135,
2.4340135,
2.4340135000000003
]
] | [
[
4.868027,
0,
2.980806841856446e-16
],
[
-2.980806841856446e-16,
4.868027,
2.980806841856446e-16
],
[
0,
0,
4.868027
]
] | [
58,
58,
58,
13,
7
] | [
1,
1,
1
] | -0.828505 | 0 | 0 | 221 | 221 | [
"Al",
"Ce",
"N"
] |
mp-997089 | mp-997089 | NaAuO2 | # generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73683140
_cell_length_b 3.73683140
_cell_length_c 6.25029990
_cell_angle_alpha 63.49461303
_cell_angle_beta 63.49461303
_cell_angle_gamma 48.47117451
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81497400
_cell_length_b 3.06786000
_cell_length_c 6.25029990
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.30223807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.185794749779556,
1.7002718681532278,
3.563308716961882
],
[
1.4767922830254117,
3.775361952292284e-16,
6.087779609344735
],
[
4.009643609776854,
3.180936621815785,
2.742340610184431
],
[
0.36194588978225756,
0.2196071144906708,
4.3842768237393335
]
] | [
[
2.953584566050823,
0,
0.8295198607421378
],
[
1.4180049335082887,
3.4005437363064557,
0.6240778942079608
],
[
0,
0,
5.673019678973666
]
] | [
11,
79,
8,
8
] | [
1,
1,
1
] | -1.112465 | 1.3036 | 0 | 12 | 12 | [
"Au",
"Na",
"O"
] |
mp-13430 | mp-13430 | Nd2AlCo2 | # generated using pymatgen
data_Nd2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61126123
_cell_length_b 5.61126123
_cell_length_c 5.61126123
_cell_angle_alpha 138.01028484
_cell_angle_beta 119.98433251
_cell_angle_gamma 75.93466997
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02085200
_cell_length_b 5.61259000
_cell_length_c 8.84740600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7594482052240736,
3.313546559574109,
7.037458360555415
],
[
1.0716716078993789,
1.425839581007981,
2.8187121259164263
],
[
0,
0,
0
],
[
2.1680641814076838,
1.2807811894031853,
5.573006654480544
],
[
2.6630556317157694,
3.4586049511789048,
... | [
[
3.7539180392829654,
0,
1.4406075711237285
],
[
1.077201773840487,
4.7393861405820905,
2.8043016849466147
],
[
0,
0,
5.611261230401499
]
] | [
60,
60,
13,
27,
27
] | [
1,
1,
1
] | -0.254309 | 0 | 0.030175 | 71 | 71 | [
"Al",
"Co",
"Nd"
] |
mp-541656 | mp-541656 | AuCl2 | # generated using pymatgen
data_AuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15052900
_cell_length_b 7.30425392
_cell_length_c 7.35052796
_cell_angle_alpha 88.17717496
_cell_angle_beta 69.74027153
_cell_angle_gamma 86.62600028
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15052900
_cell_length_b 7.30425392
_cell_length_c 7.35052796
_cell_angle_alpha 88.17717496
_cell_angle_beta 69.74027153
_cell_angle_gamma 86.62600028
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
5.071075378231518,
3.7703404641591276,
5.316131659593749
],
[
2.009538378605183,
3.5207094956356735,
4.7427959086062135
],
[
4.267262813850057,
1.8041703125512236,
2.280928891876374
],
[
2.813350942986642,
5.486879647243578,
7.777998676323588
],
[
... | [
[
6.708144032199157,
0,
2.476059091199528
],
[
0.37246972463754274,
7.291049959794801,
0.23234051700043437
],
[
0,
0,
7.35052796
]
] | [
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.659914 | 0.9647 | 0 | 2 | 2 | [
"Au",
"Cl"
] |
mp-4182 | mp-4182 | CrAgS2 | # generated using pymatgen
data_CrAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53702426
_cell_length_b 3.53702545
_cell_length_c 13.79675062
_cell_angle_alpha 82.46515659
_cell_angle_beta 97.53470159
_cell_angle_gamma 119.89701916
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53977722
_cell_length_b 3.53977722
_cell_length_c 20.45640487
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.618620286336932,
1.5304777587172254,
6.4512430254293065
],
[
3.507819322196378,
0.001816057365434998,
-0.43595667714510317
],
[
1.325996486724212,
2.82418015941064,
10.22642890317011
],
[
2.2152324403339376,
1.2955092860519535,
3.3391011694191683
],
... | [
[
3.5091354334315876,
0,
-0.44330299320284733
],
[
-1.778510459823733,
3.057335632046108,
-0.01183186998518566
],
[
0,
0,
13.78632724485979
]
] | [
24,
24,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.727447 | 0.7568 | 0.00357 | 160 | 160 | [
"Cr",
"Ag",
"S"
] |
mp-1214781 | mp-1214781 | Ba4Nd(RuO4)3 | # generated using pymatgen
data_Ba4Nd(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99302937
_cell_length_b 5.99302937
_cell_length_c 10.64501129
_cell_angle_alpha 72.59212353
_cell_angle_beta 72.59212353
_cell_angle_gamma 59.97569973
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba4Nd(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38150201
_cell_length_b 5.99082800
_cell_length_c 10.64501129
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.20693265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
7.2973405658373505,
4.458403640049273,
7.000849012496811
],
[
1.0972085813588697,
0.6737549060965726,
6.837528230321203
],
[
2.368539829003756,
1.47602932650573,
2.5491820693225398
],
[
6.026009318192464,
3.656129219640116,
11.289195173495475
],
[
... | [
[
5.7437354325383465,
0,
1.7027987152722284
],
[
2.650813714657873,
5.132158546145845,
1.5970398670936465
],
[
0,
0,
10.538538660452138
]
] | [
56,
56,
56,
56,
60,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.473976 | 0 | 0.003524 | 12 | 12 | [
"Ba",
"Nd",
"O",
"Ru"
] |
mp-1215275 | mp-1215275 | ZrCoNi | # generated using pymatgen
data_ZrCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90165854
_cell_length_b 4.90165854
_cell_length_c 4.90165854
_cell_angle_alpha 120.56138087
_cell_angle_beta 119.53041714
_cell_angle_gamma 89.92284102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86000800
_cell_length_b 4.93640800
_cell_length_c 6.93665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2192232881978935,
1.5168808864627221,
7.313678850958616
],
[
1.4204508813805343,
2.5050649295704366,
2.41329201066332
],
[
2.110372177684013,
2.027495183984219e-16,
1.204677841669961
],
[
2.819837084789214,
2.010972908016579,
4.863485430810968
],
[... | [
[
4.220744355368026,
0,
2.4093556833399217
],
[
1.4189298142104014,
4.021945816033158,
2.4159566382683964
],
[
0,
0,
4.901658540013617
]
] | [
40,
40,
27,
27,
28,
28
] | [
1,
1,
1
] | -0.357946 | 0 | 0.026658 | 74 | 74 | [
"Co",
"Ni",
"Zr"
] |
mp-14791 | mp-14791 | Ge2Te5As2 | # generated using pymatgen
data_Ge2Te5As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16426451
_cell_length_b 4.16426451
_cell_length_c 16.96500200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000809
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ge2Te5As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16426451
_cell_length_b 4.16426451
_cell_length_c 16.96500200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.082132000396223,
1.2021196669111678,
15.17672113918
],
[
-1.541087258099149e-16,
2.404239333822336,
1.7882808608200023
],
[
-1.541087258099149e-16,
2.404239333822336,
13.431293873411999
],
[
2.082132000396223,
1.2021196669111678,
10.028810037293999
]... | [
[
4.164264000792446,
0,
1.17963998382824e-15
],
[
-2.082132000396224,
3.606359000733504,
2.5498766014872104e-16
],
[
0,
0,
16.965002
]
] | [
32,
32,
52,
52,
52,
52,
52,
33,
33
] | [
1,
1,
1
] | -0.270078 | 0.5946 | 0 | 164 | 164 | [
"Ge",
"Te",
"As"
] |
mp-1222507 | mp-1222507 | Li3Co2NiO6 | # generated using pymatgen
data_Li3Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91235935
_cell_length_b 2.91235935
_cell_length_c 14.42929100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998534
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91235935
_cell_length_b 2.91235935
_cell_length_c 14.42929100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4561799976687582,
0.8407256652520708,
12.064373492973
],
[
0,
0,
7.2146455
],
[
-3.9019972446971386e-16,
1.6814513305041416,
2.3649175070269997
],
[
-3.9019972446971386e-16,
1.6814513305041416,
9.612764805618001
],
[
1.4561799976687582,
0.8... | [
[
2.912359995337517,
0,
8.250044418769296e-16
],
[
-1.4561799976687595,
2.5221769957562126,
1.783305777972183e-16
],
[
0,
0,
14.429291
]
] | [
3,
3,
3,
27,
27,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.639307 | 0 | 0.038299 | 164 | 164 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1224121 | mp-1224121 | HfZrS6 | # generated using pymatgen
data_HfZrS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63272500
_cell_length_b 5.17874100
_cell_length_c 9.23402947
_cell_angle_alpha 83.61709767
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfZrS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17874100
_cell_length_b 3.63272500
_cell_length_c 9.23402947
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.38290233
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8163625,
1.4310434774857894,
5.85299510064443
],
[
-2.276160652114192e-16,
3.717252441600213,
2.8114044140445085
],
[
1.8163624999999999,
2.4928670945314093,
1.3727965348951041
],
[
3.632725,
2.6517078047734626,
7.263633828121113
],
[
1.8163624... | [
[
3.632725,
0,
2.2244025217162844e-16
],
[
-3.151407306033484e-16,
5.146638701424143,
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],
[
0,
0,
9.23402947
]
] | [
72,
40,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.570749 | 1.0847 | 0.003721 | 6 | 6 | [
"Hf",
"S",
"Zr"
] |
mp-1098010 | mp-1098010 | Li2Eu5O8 | # generated using pymatgen
data_Li2Eu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00946584
_cell_length_b 7.00946584
_cell_length_c 9.78461935
_cell_angle_alpha 61.31108619
_cell_angle_beta 61.31108619
_cell_angle_gamma 29.12801274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2Eu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56846599
_cell_length_b 3.52522000
_cell_length_c 9.78461935
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.73513857
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9205962174968536,
5.828346510565885,
8.284995887855205
],
[
2.9640974856910676,
0.7871516660418465,
3.126745255568385
],
[
3.1570799234400573,
6.615498176607732,
11.062249174415202
],
[
2.412741760260944,
1.4231391987482092,
5.852214889387335
],
[
... | [
[
3.4552275594957265,
0,
0.6989839380167808
],
[
1.4294661436921945,
6.615498176607733,
1.823299696008429
],
[
0,
0,
8.889457509398383
]
] | [
3,
3,
63,
63,
63,
63,
63,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.989079 | 0 | 0 | 12 | 12 | [
"Eu",
"Li",
"O"
] |
mp-1218583 | mp-1218583 | Sr4Fe2CoNiO12 | # generated using pymatgen
data_Sr4Fe2CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58207042
_cell_length_b 9.58207042
_cell_length_c 9.58207016
_cell_angle_alpha 33.46754193
_cell_angle_beta 33.46754193
_cell_angle_gamma 33.46754369
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr4Fe2CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51783582
_cell_length_b 5.51783582
_cell_length_c 27.11097771
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.9293904057513693,
1.1811225085623618,
3.1648215122637864
],
[
3.8406538588500903,
2.3511481692675638,
6.389934172473075
],
[
0.002813598248884378,
0.001722411499457425,
9.57271199199828
],
[
5.758943620144112,
3.52547515267906,
9.591676981443095
],
... | [
[
5.2841716759655535,
0,
1.5887227239903297
],
[
2.4032552335546056,
4.706042348244329,
1.5887227239903297
],
[
0,
0,
9.58207016
]
] | [
38,
38,
38,
38,
26,
26,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.035402 | 0 | 0.031291 | 160 | 160 | [
"Co",
"Fe",
"Ni",
"O",
"Sr"
] |
mp-755436 | mp-755436 | Na3VO4 | # generated using pymatgen
data_Na3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60286400
_cell_length_b 6.15170900
_cell_length_c 7.18361100
_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_Na3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60286400
_cell_length_b 6.15170900
_cell_length_c 7.18361100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.731205702624,
4.0508819213730005,
4.1528309501324024e-16
],
[
5.540487315088001,
5.083846138108001,
1.7676711587700007
],
[
2.739055315088,
1.067862861892,
1.8241343412300002
],
[
5.532637702624,
2.1008270786270002,
3.5918055000000004
],
[
2.73... | [
[
5.602864,
0,
3.430764731828968e-16
],
[
-3.766835368067983e-16,
6.151709,
3.766835368067983e-16
],
[
0,
0,
7.183611
]
] | [
11,
11,
11,
11,
11,
11,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.294794 | 4.0347 | 0 | 31 | 31 | [
"Na",
"O",
"V"
] |
mp-699398 | mp-699398 | CsMnMo(OF)3 | # generated using pymatgen
data_CsMnMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53382080
_cell_length_b 7.51834278
_cell_length_c 7.51726883
_cell_angle_alpha 88.58144348
_cell_angle_beta 61.71441622
_cell_angle_gamma 118.28360688
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CsMnMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49935829
_cell_length_b 10.76257837
_cell_length_c 7.53382080
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.73271936
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.3424003015748553,
2.347374561281375,
2.0884136094762398
],
[
1.1471892529404202,
3.9206019532485072,
-1.6788220941754721
],
[
5.55428148099412,
3.1362107283256777,
-1.5761054303962347
],
[
3.3121056711342645,
0.0016739062714152897,
-1.7806969303410731
... | [
[
6.619681457259237,
0,
-3.562183047922692
],
[
-2.1283938541612883,
6.269311877959887,
-3.5624635206578152
],
[
0,
0,
7.5338208
]
] | [
55,
55,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.467014 | 0.7496 | 0.079236 | 15 | 15 | [
"Cs",
"F",
"Mn",
"Mo",
"O"
] |
mp-1092222 | mp-1092222 | HoNiSb2 | # generated using pymatgen
data_HoNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37083700
_cell_length_b 4.37083700
_cell_length_c 9.32840400
_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_HoNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37083700
_cell_length_b 4.37083700
_cell_length_c 9.32840400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.338182885411205e-16,
2.1854185,
6.888821129112
],
[
2.1854185,
0,
2.439582870888
],
[
2.1854185,
2.1854185,
4.664202
],
[
0,
0,
4.664202
],
[
2.1854185,
2.1854185,
2.67636577082241e-16
],
[
0,
0,
0
],
[
-1.33818... | [
[
4.370837,
0,
2.67636577082241e-16
],
[
-2.67636577082241e-16,
4.370837,
2.67636577082241e-16
],
[
0,
0,
9.328404
]
] | [
67,
67,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.761972 | 0 | 0.023477 | 129 | 129 | [
"Ho",
"Ni",
"Sb"
] |
mp-1029750 | mp-1029750 | Sr3RuN3 | # generated using pymatgen
data_Sr3RuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81617156
_cell_length_b 7.81617156
_cell_length_c 5.33719800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3RuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81617156
_cell_length_b 7.81617156
_cell_length_c 5.33719800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0028985,
0.6307221976649935,
5.379714519926048
],
[
4.002898500000001,
1.7946726372010278,
1.7644498067805836
],
[
4.0028985000000015,
4.343608552897115,
4.58009256908173
],
[
1.3342995000000024,
6.138281190098144,
-1.4716291841376867
],
[
1.33... | [
[
5.337198,
0,
3.2680912235578276e-16
],
[
2.591559449332043e-15,
6.769003387763138,
-3.908086224211639
],
[
0,
0,
7.81617156
]
] | [
38,
38,
38,
38,
38,
38,
44,
44,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.688702 | 0 | 0 | 176 | 176 | [
"Sr",
"Ru",
"N"
] |
mp-23724 | mp-23724 | KHCO3 | # generated using pymatgen
data_KHCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41724700
_cell_length_b 5.63077253
_cell_length_c 7.02280369
_cell_angle_alpha 109.73117328
_cell_angle_beta 104.78502716
_cell_angle_gamma 94.50126239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KHCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41724700
_cell_length_b 5.63077253
_cell_length_c 7.02280369
_cell_angle_alpha 109.73117328
_cell_angle_beta 104.78502716
_cell_angle_gamma 94.50126239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1104938009395753,
0.7342812290986227,
1.5418470315443782
],
[
2.2017250503623016,
4.478451916572155,
2.4527150294232722
],
[
1.6555873341850529,
1.5533527755447263,
5.4261981027022355
],
[
1.6566315171168235,
3.659380370126051,
-1.4316360417345855
],... | [
[
4.2709924379250035,
0,
-1.1272509277869023
],
[
-0.9587735866231268,
5.212733145670778,
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],
[
0,
0,
7.02280369
]
] | [
19,
19,
1,
1,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.870882 | 5.0147 | 0.015296 | 2 | 2 | [
"C",
"H",
"K",
"O"
] |
mp-972415 | mp-972415 | YErAl2 | # generated using pymatgen
data_YErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07448110
_cell_length_b 5.07448110
_cell_length_c 5.07448110
_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_YErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17639999
_cell_length_b 7.17639999
_cell_length_c 7.17639999
_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
],
[
2.929753029082668,
2.0716482340661835,
5.074481100000001
],
[
4.394629543624002,
3.1074723510992746,
7.611721650000001
],
[
1.4648765145413338,
1.035824117033091,
2.53724055
]
] | [
[
4.394629543624002,
0,
2.5372405500000004
],
[
1.464876514541334,
4.143296468132366,
2.5372405500000004
],
[
0,
0,
5.0744811
]
] | [
39,
68,
13,
13
] | [
1,
1,
1
] | -0.40215 | 0 | 0.015293 | 225 | 225 | [
"Y",
"Er",
"Al"
] |
mp-560600 | mp-560600 | CsNiPdF5 | # generated using pymatgen
data_CsNiPdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36433051
_cell_length_b 7.36433051
_cell_length_c 7.36433051
_cell_angle_alpha 126.28755141
_cell_angle_beta 117.97513952
_cell_angle_gamma 86.50700702
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsNiPdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65372000
_cell_length_b 7.58856000
_cell_length_c 10.72731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.9239564877256985,
3.9087189047873108,
5.004606234956339
],
[
2.991917264348449,
2.286441746357285,
8.820085778088247
],
[
0,
0,
0
],
[
0.9899022046412163,
3.0975803255722982,
5.409426299224556
],
[
2.968034671395858,
2.7056157153074654e-16,... | [
[
5.936069342791716,
0,
3.0058394145954734
],
[
1.979804409282432,
6.1951606511445965,
3.4545220896691875
],
[
0,
0,
7.364330508779926
]
] | [
55,
55,
28,
28,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.226304 | 0.6316 | 0.003303 | 74 | 74 | [
"Cs",
"F",
"Ni",
"Pd"
] |
mp-5992 | mp-5992 | LaB2Ir2C | # generated using pymatgen
data_LaB2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93394650
_cell_length_b 5.93394650
_cell_length_c 5.93394650
_cell_angle_alpha 141.69417462
_cell_angle_beta 141.69417462
_cell_angle_gamma 55.28974222
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaB2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89374200
_cell_length_b 3.89374200
_cell_length_c 10.51306001
_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
],
[
1.150429140526662,
1.298686579672418,
3.3123449831379332
],
[
2.0840844169451227,
2.352663339136201,
0.06660261660518253
],
[
2.6477329222983794,
0.9128374797021546,
1.6894737997182026
],
[
0.5867806351734044,
2.7385124391064646,... | [
[
3.678209065860867,
0,
-1.2774994504351522
],
[
-0.443695508389083,
3.6513499188086196,
-1.2774994498217316
],
[
0,
0,
5.933946499999999
]
] | [
57,
5,
5,
77,
77,
6
] | [
1,
1,
1
] | -0.574363 | 0 | 0 | 139 | 139 | [
"B",
"C",
"Ir",
"La"
] |
mp-560936 | mp-560936 | Rb2NaCrF6 | # generated using pymatgen
data_Rb2NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07538651
_cell_length_b 6.07538651
_cell_length_c 6.07538651
_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_Rb2NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59189400
_cell_length_b 8.59189400
_cell_length_c 8.59189400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7538130184897611,
1.2401330783073587,
3.0376932550000015
],
[
5.261439055469282,
3.720399234922073,
9.113079765000002
],
[
3.50762603697952,
2.4802661566147157,
6.07538651
],
[
0,
0,
0
],
[
4.461104022611663,
1.1318446579095602,
4.42391... | [
[
5.261439055469282,
0,
3.037693255000001
],
[
1.753813018489761,
4.960532313229431,
3.037693255000001
],
[
0,
0,
6.07538651
]
] | [
37,
37,
11,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.119709 | 4.2091 | 0 | 225 | 225 | [
"Rb",
"Na",
"Cr",
"F"
] |
mp-1173489 | mp-1173489 | Nb2Zn(PbO3)3 | # generated using pymatgen
data_Nb2Zn(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19144503
_cell_length_b 12.52428498
_cell_length_c 5.81841395
_cell_angle_alpha 44.66089864
_cell_angle_beta 89.15565056
_cell_angle_gamma 89.22813836
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nb2Zn(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19144503
_cell_length_b 5.81841395
_cell_length_c 9.21659272
_cell_angle_alpha 107.22044877
_cell_angle_beta 89.98280593
_cell_angle_gamma 90.84434944
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.983637049109685,
4.5267865030456145,
4.629960661561402
],
[
1.922884636554511,
0.9210567591638632,
6.403272170401235
],
[
1.9936107737482283,
2.5408761246651372,
0.893265513611599
],
[
3.7871157849544486,
5.193674518462029,
1.745422089231766
],
[
... | [
[
4.191444841267842,
0,
0.0012578238732352863
],
[
0.0852240707948963,
5.556937050382588,
1.722535447936272
],
[
0,
0,
9.216592719761218
]
] | [
41,
41,
30,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.263213 | 2.4369 | 0.040853 | 1 | 1 | [
"Nb",
"O",
"Pb",
"Zn"
] |
mp-1226202 | mp-1226202 | Cs2CaP2O7 | # generated using pymatgen
data_Cs2CaP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00838396
_cell_length_b 6.00838396
_cell_length_c 7.49635294
_cell_angle_alpha 66.33924586
_cell_angle_beta 66.33924586
_cell_angle_gamma 60.04572420
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2CaP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40442800
_cell_length_b 6.01253600
_cell_length_c 7.49635294
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.61395035
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7276207161122448,
1.1078771056933228,
3.9092384987013875
],
[
0.516622670945221,
3.920739930249214,
1.1697361287236738
],
[
-3.2600001331501267,
5.027272378207337,
-0.009764845015609635
],
[
-0.9642409523955469,
2.9015044754819046,
5.166506102585691
... | [
[
5.5058066594986705,
0,
-2.405570792765278
],
[
-3.276829433110728,
5.03617129288186,
-0.006736901154296661
],
[
0,
0,
7.492947369083052
]
] | [
55,
55,
20,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.887899 | 4.9235 | 0 | 8 | 8 | [
"Ca",
"Cs",
"O",
"P"
] |
mp-567314 | mp-567314 | ErNi | # generated using pymatgen
data_ErNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08211500
_cell_length_b 5.38741000
_cell_length_c 7.01255800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08211500
_cell_length_b 5.38741000
_cell_length_c 7.01255800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
3.0615862499999995,
4.6855920993,
5.755739305008
],
[
1.02052875,
0.7018179006999999,
1.2568186949920002
],
[
1.0205287499999998,
1.9918870993,
4.763097694992001
],
[
3.06158625,
3.3955229007,
2.2494603050080006
],
[
1.0205287499999998,
4.714... | [
[
4.082115,
0,
2.499574534250699e-16
],
[
-3.298837206097221e-16,
5.38741,
3.298837206097221e-16
],
[
0,
0,
7.012558
]
] | [
68,
68,
68,
68,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.482307 | 0 | 0 | 62 | 62 | [
"Er",
"Ni"
] |
mp-1184588 | mp-1184588 | Hf2MoPt | # generated using pymatgen
data_Hf2MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67527549
_cell_length_b 4.67527549
_cell_length_c 4.67527549
_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_Hf2MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61183801
_cell_length_b 6.61183801
_cell_length_c 6.61183801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.048907344030739,
2.863009839360149,
7.012913234999999
],
[
1.3496357813435798,
0.95433661312005,
2.337637745
],
[
2.699271562687159,
1.9086732262400992,
4.675275489999998
],
[
0,
0,
0
]
] | [
[
4.04890734403074,
0,
2.3376377449999994
],
[
1.3496357813435786,
3.8173464524801983,
2.337637745
],
[
0,
0,
4.675275489999999
]
] | [
72,
72,
42,
78
] | [
1,
1,
1
] | -0.634067 | 0 | 0.004222 | 225 | 225 | [
"Hf",
"Mo",
"Pt"
] |
mp-560382 | mp-560382 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02298200
_cell_length_b 6.02298200
_cell_length_c 8.53803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02298200
_cell_length_b 6.02298200
_cell_length_c 8.53803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
-1.844006406905531e-16,
3.011491,
2.116817693552
],
[
3.011491,
0,
6.421216306448
],
[
-1.844006406905531e-16,
3.011491,
6.421216306448
],
[
3.011491,
0,
2.116817693552
],
[
3.011491,
3.011491,
4.269017
],
[
0,
0,
0
],
... | [
[
6.022982,
0,
3.688012813811062e-16
],
[
-3.688012813811062e-16,
6.022982,
3.688012813811062e-16
],
[
0,
0,
8.538034
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.020002 | 2.6774 | 0.001347 | 127 | 127 | [
"F",
"K",
"Mn"
] |
mp-6511 | mp-6511 | KCSN | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70334100
_cell_length_b 6.84992200
_cell_length_c 7.76653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC... | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70334100
_cell_length_b 6.84992200
_cell_length_c 7.76653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC... | [
[
5.0275057499999996,
5.488445203124,
3.8832680000000006
],
[
1.67583525,
1.361476796876,
1.8598172381091946e-16
],
[
1.67583525,
1.361476796876,
3.883268
],
[
5.0275057499999996,
5.488445203124,
6.439162837366933e-16
],
[
4.778040914685,
1.587... | [
[
6.703341,
0,
4.104612549621609e-16
],
[
-4.1943675258545184e-16,
6.849922,
4.1943675258545184e-16
],
[
0,
0,
7.766536
]
] | [
19,
19,
19,
19,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.644687 | 4.1181 | 0.004176 | 57 | 57 | [
"C",
"K",
"N",
"S"
] |
mp-15691 | mp-15691 | NpAsS | # generated using pymatgen
data_NpAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86311300
_cell_length_b 3.86311300
_cell_length_c 8.14245600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86311300
_cell_length_b 3.86311300
_cell_length_c 8.14245600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.1827372425486323e-16,
1.9315565,
5.761943848752
],
[
1.9315565,
0,
2.380512151248
],
[
1.9315564999999997,
1.9315565,
2.3654744850972646e-16
],
[
0,
0,
0
],
[
-1.1827372425486323e-16,
1.9315565,
2.957568007968
],
[
1.9315565,
... | [
[
3.863113,
0,
2.3654744850972646e-16
],
[
-2.3654744850972646e-16,
3.863113,
2.3654744850972646e-16
],
[
0,
0,
8.142456
]
] | [
93,
93,
33,
33,
16,
16
] | [
1,
1,
1
] | -1.28228 | 0 | 0 | 129 | 129 | [
"As",
"Np",
"S"
] |
mp-1220627 | mp-1220627 | Nd(Fe5Re)2 | # generated using pymatgen
data_Nd(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68697200
_cell_length_b 6.55968944
_cell_length_c 6.55968944
_cell_angle_alpha 95.68096268
_cell_angle_beta 110.93175971
_cell_angle_gamma 69.06824029
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68697200
_cell_length_b 8.52116400
_cell_length_c 8.80568800
_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
],
[
3.830162215975415,
4.74767641337966,
3.1058314372982623
],
[
2.6644673735053566,
1.3758134571253173,
6.153413969457213
],
[
4.836458134009784,
4.6861047227317325,
7.034667401750155
],
[
1.6581714554709874,
1.4373851477732449,
... | [
[
4.377663196548027,
0,
1.6744466149665413
],
[
2.1169663929327442,
6.123489870504978,
1.025110065438719
],
[
0,
0,
6.559688726350215
]
] | [
60,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75,
75
] | [
1,
1,
1
] | 0.005385 | 0 | 0.008277 | 71 | 71 | [
"Fe",
"Nd",
"Re"
] |
mp-1283849 | mp-1283849 | SrCoO3 | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89993801
_cell_length_b 5.52610245
_cell_length_c 5.52632307
_cell_angle_alpha 90.00972117
_cell_angle_beta 90.00380851
_cell_angle_gamma 90.00525125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52621276
_cell_length_b 5.52621276
_cell_length_c 3.89993801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9502222699258933,
2.7630511736227485,
5.526662250551577
],
[
1.9499690006921295,
0,
2.76303191853413
],
[
0.00025326872722534116,
2.7630456475204013,
2.763624804756783
],
[
0,
0,
0
],
[
3.899965871922995,
1.4953577690622841,
4.030154006... | [
[
3.899938001384259,
0,
-0.00025923293174036593
],
[
0.0005065384675276174,
5.526102347245497,
0.000937594034894361
],
[
0,
0,
5.52632307
]
] | [
38,
38,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.98714 | 0 | 0.018287 | 127 | 127 | [
"Co",
"O",
"Sr"
] |
mp-246 | mp-246 | TiF3 | # generated using pymatgen
data_TiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95048200
_cell_length_b 3.95048200
_cell_length_c 3.95048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95048200
_cell_length_b 3.95048200
_cell_length_c 3.95048200
_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,
0,
0
],
[
0,
0,
1.975241
],
[
-1.2094862840973086e-16,
1.975241,
1.2094862840973086e-16
],
[
1.975241,
0,
1.2094862840973086e-16
]
] | [
[
3.950482,
0,
2.418972568194617e-16
],
[
-2.418972568194617e-16,
3.950482,
2.418972568194617e-16
],
[
0,
0,
3.950482
]
] | [
22,
9,
9,
9
] | [
1,
1,
1
] | -3.671324 | 0 | 0 | 221 | 221 | [
"Ti",
"F"
] |
mp-722515 | mp-722515 | NaCu2H2(SeO5)2 | # generated using pymatgen
data_NaCu2H2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68401194
_cell_length_b 5.68401194
_cell_length_c 7.92609044
_cell_angle_alpha 64.76504146
_cell_angle_beta 64.76504146
_cell_angle_gamma 68.06452382
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NaCu2H2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42093800
_cell_length_b 6.36222400
_cell_length_c 7.92609044
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.96029275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.143742885784717,
2.4991575684304514,
1.5520332824737104
],
[
0.17058252129708862,
4.998315136860903,
5.7134463815626635
],
[
4.143742885784718,
2.4991575684304514,
5.317559591169282
],
[
2.0151692343317578,
1.4429336069695538,
4.840478959360645
],
... | [
[
5.411268833514898,
0,
-1.739586544410162
],
[
-2.53505189546036,
4.998315136860903,
-0.9478129636233985
],
[
0,
0,
7.531052617391143
]
] | [
11,
29,
29,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.191885 | 0 | 0.005771 | 12 | 12 | [
"Cu",
"H",
"Na",
"O",
"Se"
] |
mp-979040 | mp-979040 | TmAl3 | # generated using pymatgen
data_TmAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16888601
_cell_length_b 6.16888601
_cell_length_c 4.64052500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16888601
_cell_length_b 6.16888601
_cell_length_c 4.64052500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1601312500000014,
3.561607994884704,
6.216176449959013e-9
],
[
3.480393750000001,
1.780803997442352,
3.0844430081080882
],
[
1.1601312500000003,
0.7968848575994883,
4.788647117741405
],
[
1.1601312500000018,
3.7486476195400713,
3.084446095985628
],
... | [
[
4.640525,
0,
2.841502043806636e-16
],
[
2.0453791330595326e-15,
5.342411992327055,
-3.084442995675734
],
[
0,
0,
6.16888601
]
] | [
69,
69,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.401484 | 0 | 0.012297 | 194 | 194 | [
"Al",
"Tm"
] |
mp-568864 | mp-568864 | RbCrCl3 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18530351
_cell_length_b 7.18530351
_cell_length_c 12.82195607
_cell_angle_alpha 87.60145923
_cell_angle_beta 87.60145923
_cell_angle_gamma 59.62082835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46901800
_cell_length_b 7.14408400
_cell_length_c 12.82195607
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.76459580
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.6480907743290203,
2.1054715536386355,
1.437284624281636
],
[
3.8954082462931234,
2.036006548046191,
7.888505807279991
],
[
0.3233662461472098,
4.191246306498346,
4.6327438185276115
],
[
0.07604877418310663,
4.121781300905902,
11.083965001525966
],
... | [
[
7.144084000291827,
0,
4.3744898018986026e-16
],
[
-3.5720420001459137,
6.227252854544536,
-0.3007064441923964
],
[
0,
0,
12.82195607
]
] | [
37,
37,
37,
37,
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.738009 | 0.4181 | 0.021572 | 5 | 5 | [
"Cl",
"Cr",
"Rb"
] |
mp-862369 | mp-862369 | Sc2IrRu | # generated using pymatgen
data_Sc2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55530351
_cell_length_b 4.55530351
_cell_length_c 4.55530351
_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_Sc2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44217200
_cell_length_b 6.44217200
_cell_length_c 6.44217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9450085616084203,
2.789542305752303,
6.832955265
],
[
1.3150028538694736,
0.9298474352507686,
2.2776517550000013
],
[
2.630005707738947,
1.8596948705015364,
4.555303510000001
],
[
0,
0,
0
]
] | [
[
3.9450085616084203,
0,
2.2776517550000004
],
[
1.3150028538694727,
3.7193897410030696,
2.2776517550000004
],
[
0,
0,
4.555303509999999
]
] | [
21,
21,
77,
44
] | [
1,
1,
1
] | -0.844102 | 0 | 0 | 225 | 225 | [
"Sc",
"Ir",
"Ru"
] |
mp-1206878 | mp-1206878 | Tb3GaC | # generated using pymatgen
data_Tb3GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88589900
_cell_length_b 4.88589900
_cell_length_c 4.88589900
_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_Tb3GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88589900
_cell_length_b 4.88589900
_cell_length_c 4.88589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4429495,
0,
1.4958751428268134e-16
],
[
-1.4958751428268134e-16,
2.4429495,
1.4958751428268134e-16
],
[
0,
0,
2.4429495
],
[
2.4429495,
2.4429495,
2.4429495000000006
],
[
0,
0,
0
]
] | [
[
4.885899,
0,
2.991750285653627e-16
],
[
-2.991750285653627e-16,
4.885899,
2.991750285653627e-16
],
[
0,
0,
4.885899
]
] | [
65,
65,
65,
31,
6
] | [
1,
1,
1
] | -0.416939 | 0.0116 | 0 | 221 | 221 | [
"C",
"Ga",
"Tb"
] |
mp-1202146 | mp-1202146 | TbAs2Au | # generated using pymatgen
data_TbAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02588606
_cell_length_b 4.02588606
_cell_length_c 20.62030900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.79997911
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68351599
_cell_length_b 5.70339199
_cell_length_c 20.62030900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0783467160844726,
3.08051677556541,
7.915600497066001
],
[
2.961593776614614,
0.9453447522350477,
12.704708502933999
],
[
3.08426252973493,
1.067586011665181,
2.394554002933999
],
[
0.955677962964157,
2.9582755161352763,
18.225754997066
],
[
3.... | [
[
4.02588606,
0,
2.465144238555475e-16
],
[
0.014054432699086706,
4.0258615278004575,
2.465144238555475e-16
],
[
0,
0,
20.620309
]
] | [
65,
65,
65,
65,
33,
33,
33,
33,
33,
33,
33,
33,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.741097 | 0 | 0.024486 | 64 | 64 | [
"As",
"Au",
"Tb"
] |
mp-23037 | mp-23037 | CsPbCl3 | # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73392400
_cell_length_b 5.73392400
_cell_length_c 5.73392400
_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_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73392400
_cell_length_b 5.73392400
_cell_length_c 5.73392400
_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
],
[
2.866962,
2.866962,
2.8669620000000005
],
[
-1.755507918288547e-16,
2.866962,
2.866962
],
[
2.866962,
0,
2.866962
],
[
2.866962,
2.866962,
3.511015836577094e-16
]
] | [
[
5.733924,
0,
3.511015836577094e-16
],
[
-3.511015836577094e-16,
5.733924,
3.511015836577094e-16
],
[
0,
0,
5.733924
]
] | [
55,
82,
17,
17,
17
] | [
1,
1,
1
] | -1.881022 | 2.3955 | 0.008291 | 221 | 221 | [
"Cs",
"Pb",
"Cl"
] |
mp-10374 | mp-10374 | Cr3PtN | # generated using pymatgen
data_Cr3PtN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84044000
_cell_length_b 3.84044000
_cell_length_c 3.84044000
_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_Cr3PtN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84044000
_cell_length_b 3.84044000
_cell_length_c 3.84044000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.92022,
0,
1.9202200000000003
],
[
-1.1757956383293653e-16,
1.92022,
1.9202200000000003
],
[
1.9202199999999998,
1.92022,
2.3515912766587306e-16
],
[
0,
0,
0
],
[
1.9202199999999998,
1.92022,
1.9202200000000003
]
] | [
[
3.84044,
0,
2.3515912766587306e-16
],
[
-2.3515912766587306e-16,
3.84044,
2.3515912766587306e-16
],
[
0,
0,
3.84044
]
] | [
24,
24,
24,
78,
7
] | [
1,
1,
1
] | -0.392278 | 0 | 0 | 221 | 221 | [
"Cr",
"Pt",
"N"
] |
mp-9952 | mp-9952 | Hf5ZnSb3 | # generated using pymatgen
data_Hf5ZnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60098208
_cell_length_b 8.60098208
_cell_length_c 5.78670800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000060
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf5ZnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60098208
_cell_length_b 8.60098208
_cell_length_c 5.78670800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.340031000000001,
2.0045261940966608,
7.44366835623487
],
[
1.4466770000000007,
2.0045261940966608,
1.157313765747829
],
[
4.340031000000002,
7.448668933740084,
-1.9858634724847604
],
[
1.446677,
1.6561415914737908e-16,
6.286354590487041
],
[
1.... | [
[
5.786708,
0,
3.543336714900191e-16
],
[
2.8517740728386862e-15,
7.448668933740084,
-4.3004909619977205
],
[
0,
0,
8.60098208
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
30,
30,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.560934 | 0 | 0 | 193 | 193 | [
"Hf",
"Sb",
"Zn"
] |
mp-973141 | mp-973141 | ScCdCu2 | # generated using pymatgen
data_ScCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51839395
_cell_length_b 4.51839395
_cell_length_c 4.51839395
_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_ScCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38997400
_cell_length_b 6.38997400
_cell_length_c 6.38997400
_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
],
[
2.608695963337276,
1.844626605729762,
4.518393949999999
],
[
1.304347981668638,
0.922313302864881,
2.259196974999999
],
[
3.913043945005914,
2.766939908594642,
6.777590924999999
]
] | [
[
3.913043945005915,
0,
2.2591969749999996
],
[
1.3043479816686372,
3.6892532114595222,
2.259196975
],
[
0,
0,
4.518393949999999
]
] | [
21,
48,
29,
29
] | [
1,
1,
1
] | -0.197978 | 0 | 0.003249 | 225 | 225 | [
"Sc",
"Cd",
"Cu"
] |
mp-1222536 | mp-1222536 | Li3Mg5Bi3Pb | # generated using pymatgen
data_Li3Mg5Bi3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.92388381
_cell_length_b 15.92388381
_cell_length_c 15.92388361
_cell_angle_alpha 17.67453785
_cell_angle_beta 17.67453785
_cell_angle_gamma 17.67453660
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Li3Mg5Bi3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89272816
_cell_length_b 4.89272816
_cell_length_c 47.01397976
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.6980866882312995,
1.5828452896185352,
14.493860257039382
],
[
0.9002206580229598,
0.5281186977365149,
10.133726602218058
],
[
6.294502134554599,
3.6926993849500214,
7.285848465797686
],
[
3.593336612975579,
2.1080478832170964,
8.735674661900394
],
... | [
[
4.834645104297894,
0,
0.7516628658284844
],
[
2.3588907548629034,
4.220121762595709,
0.7516628658284844
],
[
0,
0,
15.92388361
]
] | [
3,
3,
3,
12,
12,
12,
12,
12,
83,
83,
83,
82
] | [
1,
1,
1
] | -0.292172 | 0.2008 | 0.027028 | 160 | 160 | [
"Bi",
"Li",
"Mg",
"Pb"
] |
mp-1114365 | mp-1114365 | Rb2NaIrF6 | # generated using pymatgen
data_Rb2NaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14864419
_cell_length_b 6.14864419
_cell_length_c 6.14864419
_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_Rb2NaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69549600
_cell_length_b 8.69549600
_cell_length_c 8.69549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.324882067371593,
3.765260218857095,
9.222966284999998
],
[
1.7749606891238643,
1.255086739619031,
3.074322094999999
],
[
3.549921378247729,
2.510173479238063,
6.148644189999998
],
[
0,
0,
0
],
[
1.6684062490343807,
1.1797413724662207,
6... | [
[
5.324882067371592,
0,
3.074322094999999
],
[
1.7749606891238656,
5.020346958476127,
3.0743220949999985
],
[
0,
0,
6.14864419
]
] | [
37,
37,
11,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.554708 | 2.4029 | 0 | 225 | 225 | [
"F",
"Ir",
"Na",
"Rb"
] |
mp-1217830 | mp-1217830 | TaTlWO6 | # generated using pymatgen
data_TaTlWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43074317
_cell_length_b 7.43074317
_cell_length_c 7.43074317
_cell_angle_alpha 120.19831661
_cell_angle_beta 119.89205311
_cell_angle_gamma 89.92196025
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TaTlWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40845800
_cell_length_b 7.44286400
_cell_length_c 10.51581199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0907445024100635,
3.0375745701163446,
5.577919962580762
],
[
0.019003626826288318,
3.8379861458068586e-16,
0.010927941568305318
],
[
3.503034735907493,
2.4727861799963313,
9.759965005925297
],
[
5.918611308741866,
3.602362960236356,
5.559291397566369
... | [
[
6.422313898711692,
0,
3.6931198270715426
],
[
2.143481751167551,
6.075149140232687,
3.7032408731870747
],
[
0,
0,
7.43074316883784
]
] | [
73,
73,
81,
81,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.518772 | 3.2355 | 0 | 46 | 46 | [
"O",
"Ta",
"Tl",
"W"
] |
mp-1067236 | mp-1067236 | CdPt3 | # generated using pymatgen
data_CdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91327974
_cell_length_b 4.91327974
_cell_length_c 2.88053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.57568752
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80530400
_cell_length_b 7.92841199
_cell_length_c 2.88053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
2.88053,
2.3419611877193796,
1.7148196450872177
],
[
1.4402649999999997,
2.3419611877193796,
4.171459515087218
],
[
1.440265,
0,
2.45663987
]
] | [
[
2.88053,
0,
1.7638159221739625e-16
],
[
-2.8680752722678717e-16,
4.683922375438759,
-1.4836404498255644
],
[
0,
0,
4.91327974
]
] | [
48,
78,
78,
78
] | [
1,
1,
1
] | -0.179103 | 0 | 0 | 65 | 65 | [
"Cd",
"Pt"
] |
mp-1227022 | mp-1227022 | CaZn3O4 | # generated using pymatgen
data_CaZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42175680
_cell_length_b 6.41912682
_cell_length_c 5.89752234
_cell_angle_alpha 62.56131372
_cell_angle_beta 90.00351246
_cell_angle_gamma 74.54050910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.35606579
_cell_length_b 3.42175680
_cell_length_c 5.89752234
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.41125372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4095757599367618,
0.4117596236446451,
2.2904501109062645
],
[
0.38041808157091417,
3.0311535822073488,
1.3748387460829676
],
[
2.795741074514257,
3.430334255394217,
3.685130470382269
],
[
1.5352094828210308,
0.9160847610703274,
-0.867992704555647
],
... | [
[
3.297719466694736,
0,
-0.9129435455321564
],
[
-0.7490108875382676,
5.187196065062296,
-2.7042095746725052
],
[
0,
0,
6.410407618523737
]
] | [
20,
30,
30,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.096002 | 1.3153 | 0.073674 | 8 | 8 | [
"Ca",
"O",
"Zn"
] |
mp-1189005 | mp-1189005 | Tb6NiBr10 | # generated using pymatgen
data_Tb6NiBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35857400
_cell_length_b 9.17611658
_cell_length_c 9.17894683
_cell_angle_alpha 108.67868012
_cell_angle_beta 97.04759591
_cell_angle_gamma 106.13298736
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb6NiBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35857400
_cell_length_b 9.17611658
_cell_length_c 9.17894683
_cell_angle_alpha 108.67868012
_cell_angle_beta 97.04759591
_cell_angle_gamma 106.13298736
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.7641241779323712,
0.3482461806732027,
6.688374357417845
],
[
3.6063834080676145,
7.834998970967052,
-1.3510268126536846
],
[
6.2509669762540385,
2.4437624996343295,
-0.8801388274263091
],
[
-1.880459390254052,
5.739482652005926,
6.217486372190469
],
... | [
[
7.302976821567327,
0,
-0.9028515144398739
],
[
-2.9324692355673405,
8.183245151640255,
-2.9387477707959655
],
[
0,
0,
9.17894683
]
] | [
65,
65,
65,
65,
65,
65,
28,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.896764 | 0.4565 | 0 | 2 | 2 | [
"Br",
"Ni",
"Tb"
] |
mvc-4357 | mvc-4357 | Ca2TaVO6 | # generated using pymatgen
data_Ca2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75294000
_cell_length_b 5.49263600
_cell_length_c 5.67608865
_cell_angle_alpha 89.86543361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49263600
_cell_length_b 7.75294000
_cell_length_c 5.67608865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13456639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.421388390930222,
0.24677862561326708,
5.814705
],
[
2.82936011030887,
3.191814775257199,
5.814705
],
[
2.6766068900412283,
2.4842582199648047,
1.9382350000000002
],
[
0.08457860941987644,
5.429294369608735,
1.9382350000000004
],
[
0.00666550017... | [
[
5.492636,
0,
3.363269548140761e-16
],
[
0.013331000350097648,
5.676072995222003,
3.4756018984495603e-16
],
[
0,
0,
7.75294
]
] | [
20,
20,
20,
20,
73,
73,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.25553 | 0.7927 | 0 | 11 | 11 | [
"Ca",
"O",
"Ta",
"V"
] |
mp-1212859 | mp-1212859 | Er3Co2Si3 | # generated using pymatgen
data_Er3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54463037
_cell_length_b 5.54463037
_cell_length_c 13.41981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.13466322
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05210000
_cell_length_b 10.32241199
_cell_length_c 13.41981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.872681683929077e-16,
3.7252036523921954,
10.06485975
],
[
2.0260499987293903,
1.4360023445212196,
3.3549532500000008
],
[
7.317273752937817e-16,
0.8230471979157887,
11.909896160118
],
[
2.02604999872939,
4.338158798997627,
1.5099168398820013
],
[
... | [
[
4.05209999745878,
0,
1.1478665076380999e-15
],
[
-2.0260499987293894,
5.161205996913415,
3.395106917537853e-16
],
[
0,
0,
13.419813
]
] | [
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.738937 | 0 | 0.004218 | 63 | 63 | [
"Co",
"Er",
"Si"
] |
mp-1224425 | mp-1224425 | Hf10(AlSi)3 | # generated using pymatgen
data_Hf10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99383682
_cell_length_b 7.99383682
_cell_length_c 5.59993600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000681
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Hf10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99383682
_cell_length_b 7.99383682
_cell_length_c 5.59993600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.3888121276800018,
4.6152435231772975,
5.485536580530667e-7
],
[
1.388812127680001,
2.307621761588649,
3.9969186842768285
],
[
4.21112387232,
2.307621761588649,
3.996918684276829
],
[
4.211123872320001,
4.6152435231772975,
5.485536584971559e-7
],
[
... | [
[
5.599936,
0,
3.428971848915016e-16
],
[
2.6504665336142898e-15,
6.922865284765945,
-3.9969175871695124
],
[
0,
0,
7.99383682
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
14,
14,
14
] | [
1,
1,
1
] | -0.501958 | 0 | 0.075383 | 189 | 189 | [
"Al",
"Hf",
"Si"
] |
mp-1184394 | mp-1184394 | Eu3Mg | # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53080350
_cell_length_b 7.53080350
_cell_length_c 6.06967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999563
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53080350
_cell_length_b 7.53080350
_cell_length_c 6.06967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5522585000000015,
5.409060755274357,
-1.8379720801656108
],
[
4.5522585000000015,
5.409060755274358,
1.8379637242543896
],
[
4.552258500000001,
2.225606825782416,
-0.000003935150755615004
],
[
1.5174195000000021,
4.296260603316864,
3.765405187722144
... | [
[
6.069678,
0,
3.716605867277554e-16
],
[
2.4969417497600683e-15,
6.521867429099281,
-3.765402247428613
],
[
0,
0,
7.5308035
]
] | [
63,
63,
63,
63,
63,
63,
12,
12
] | [
1,
1,
1
] | 0.005901 | 0 | 0.04457 | 194 | 194 | [
"Eu",
"Mg"
] |
mp-1205638 | mp-1205638 | Cs3BrO | # generated using pymatgen
data_Cs3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04884814
_cell_length_b 8.04884814
_cell_length_c 7.29463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000114
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04884814
_cell_length_b 8.04884814
_cell_length_c 7.29463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.470975500000002,
5.87914158861748,
-2.134131845224816
],
[
1.8236585000000014,
1.0913652917526744,
6.158556053915278
],
[
5.470975500000001,
2.182723612998469,
-0.000003980994953939174
],
[
1.8236585000000018,
4.787783267371685,
4.024428189685417
],
... | [
[
7.294634,
0,
4.466675089525727e-16
],
[
2.6687064457840108e-15,
6.970506880370154,
-4.024423931309539
],
[
0,
0,
8.04884814
]
] | [
55,
55,
55,
55,
55,
55,
35,
35,
8,
8
] | [
1,
1,
1
] | -1.555112 | 1.5564 | 0 | 194 | 194 | [
"Br",
"Cs",
"O"
] |
mp-8290 | mp-8290 | BaSnF6 | # generated using pymatgen
data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06071925
_cell_length_b 5.06071925
_cell_length_c 5.06071880
_cell_angle_alpha 97.46792110
_cell_angle_beta 97.46792110
_cell_angle_gamma 97.46792306
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60783177
_cell_length_b 7.60783177
_cell_length_c 7.54059620
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.134099754170775,
2.4807437093988267,
1.8726122573595854
],
[
2.7253611249588783,
0.9041913901765221,
0.7833131228459683
],
[
0.7251053058677884,
1.2532717219882874,
2.6004357346431566
],
[
3.428246184186241,
2.131633608662549,
... | [
[
5.0177931427739155,
0,
-0.6577471426404147
],
[
-0.7495936344323655,
4.961487418797653,
-0.6577471426404146
],
[
0,
0,
5.0607188
]
] | [
56,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.398529 | 4.9556 | 0 | 148 | 148 | [
"Ba",
"Sn",
"F"
] |
mp-548658 | mp-548658 | RbPO3 | # generated using pymatgen
data_RbPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34814703
_cell_length_b 7.34814703
_cell_length_c 4.86253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.17722545
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07376400
_cell_length_b 13.38246801
_cell_length_c 4.86253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.646898250000001,
3.628832499626125,
0.6473455187965518
],
[
1.2156327500000006,
1.9019463559819154,
4.190603429348398
],
[
3.6468982500000013,
5.10157382407629,
3.8922713419529664
],
[
1.2156327500000002,
0.4292050315317513,
0.9456776061919827
],
[... | [
[
4.862531,
0,
2.977441512452389e-16
],
[
2.117496680726796e-15,
5.530778855608041,
-2.5101980818550516
],
[
0,
0,
7.34814703
]
] | [
37,
37,
15,
15,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.629714 | 4.7278 | 0.04931 | 63 | 63 | [
"Rb",
"P",
"O"
] |
mp-865039 | mp-865039 | HfTc2Sn | # generated using pymatgen
data_HfTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61039844
_cell_length_b 4.61039844
_cell_length_c 4.61039844
_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_HfTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52008800
_cell_length_b 6.52008800
_cell_length_c 6.52008800
_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
],
[
1.3309073902027153,
0.9410936407436292,
2.30519922
],
[
3.9927221706081473,
2.8232809222308903,
6.915597659999999
],
[
2.661814780405432,
1.8821872814872596,
4.61039844
]
] | [
[
3.9927221706081464,
0,
2.3051992199999995
],
[
1.3309073902027164,
3.7643745629745218,
2.3051992199999995
],
[
0,
0,
4.61039844
]
] | [
72,
43,
43,
50
] | [
1,
1,
1
] | -0.23491 | 0 | 0.036656 | 225 | 225 | [
"Hf",
"Tc",
"Sn"
] |
mp-1077789 | mp-1077789 | ThSiNi | # generated using pymatgen
data_ThSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56719343
_cell_length_b 7.56719343
_cell_length_c 7.56719343
_cell_angle_alpha 148.75371543
_cell_angle_beta 148.75371543
_cell_angle_gamma 44.77395098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07582400
_cell_length_b 4.07582400
_cell_length_c 13.99374800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.864314799506532,
0.9751935301103967,
2.675654761507405
],
[
3.615412673660744,
3.9101071457392873,
5.361596088829373
],
[
0.45553068316404977,
2.6152545642690552,
1.628987019222414
],
[
1.51357741580261,
1.636950025726091,
5.412583734058648
],
[
... | [
[
3.925238072069892,
0,
-1.0976553881693283
],
[
-0.30694885848434766,
3.913218154171856,
-1.097655387514266
],
[
0,
0,
7.56719343
]
] | [
90,
90,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.825466 | 0 | 0 | 109 | 109 | [
"Ni",
"Si",
"Th"
] |
mp-768539 | mp-768539 | AlTlO3 | # generated using pymatgen
data_AlTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25126000
_cell_length_b 5.36046800
_cell_length_c 7.61239100
_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_AlTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25126000
_cell_length_b 5.36046800
_cell_length_c 7.61239100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6411699945329535e-16,
2.680234,
1.6411699945329535e-16
],
[
-1.6411699945329535e-16,
2.680234,
3.8061955
],
[
2.62563,
0,
1.6077346876226325e-16
],
[
2.62563,
0,
3.8061955
],
[
0.06867597827999967,
5.146188652168,
5.70929325
],
[
... | [
[
5.25126,
0,
3.215469375245265e-16
],
[
-3.282339989065907e-16,
5.360468,
3.282339989065907e-16
],
[
0,
0,
7.612391
]
] | [
13,
13,
13,
13,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18994 | 0.7377 | 0.07532 | 62 | 62 | [
"Al",
"O",
"Tl"
] |
mp-550714 | mp-550714 | PbO | # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45170000
_cell_length_b 5.79079000
_cell_length_c 5.95512000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO... | # generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45170000
_cell_length_b 5.79079000
_cell_length_c 5.95512000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO... | [
[
4.1023170228,
2.74530351399,
1.6592572202400004
],
[
4.1023170228,
5.64069851399,
4.295862779760001
],
[
1.3764670227999996,
3.04548648601,
4.29586277976
],
[
1.3764670227999998,
0.15009148601000002,
1.6592572202400002
],
[
4.726896485,
0.669... | [
[
5.4517,
0,
3.338203477455813e-16
],
[
-3.545836219017251e-16,
5.79079,
3.545836219017251e-16
],
[
0,
0,
5.95512
]
] | [
82,
82,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.448551 | 2.2424 | 0.020526 | 29 | 29 | [
"O",
"Pb"
] |
mp-1642439 | mp-1642439 | Ba3Sr(CoO3)4 | # generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83048451
_cell_length_b 5.67418750
_cell_length_c 9.82093458
_cell_angle_alpha 90.01854061
_cell_angle_beta 89.94997641
_cell_angle_gamma 89.53080348
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83048451
_cell_length_b 9.82093458
_cell_length_c 5.67418750
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.46919652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.2559916306943266,
5.671120218416161,
6.548644958504433
],
[
3.61759121425925,
0.003449790136396179,
3.2587774644960534
],
[
3.648031162541036,
2.8362324778448618,
8.203699557566821
],
[
1.2134172797142766,
2.838899256404247,
1.651422185566681
],
[
... | [
[
4.830482668951973,
0,
0.004217381244908612
],
[
0.046467159721400406,
5.673996934862136,
-0.00183613691204529
],
[
0,
0,
9.82093458
]
] | [
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56,
56,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.040507 | 1.0686 | 0.005482 | 3 | 3 | [
"Ba",
"Co",
"O",
"Sr"
] |
mp-19198 | mp-19198 | CoSO4 | # generated using pymatgen
data_CoSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77389705
_cell_length_b 4.77235800
_cell_length_c 6.62151010
_cell_angle_alpha 90.11431265
_cell_angle_beta 90.14864913
_cell_angle_gamma 113.49731706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23433408
_cell_length_b 7.98327843
_cell_length_c 6.62151010
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
0,
0,
3.31075505
],
[
2.443842080284515,
1.5272292493440354,
1.6649053954169883
],
[
0.42509592323298884,
2.8507803577378033,
4.97851164756502
],
[
1.031175483719538,
0.9846537627191693,
1.6639151948668836
],
[
2.3780... | [
[
4.772348501693147,
0,
0.009521478413232766
],
[
-1.9034104981756428,
4.378009607081839,
0.012385464568776223
],
[
0,
0,
6.6215101
]
] | [
27,
27,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.822754 | 1.5519 | 0.002476 | 63 | 63 | [
"Co",
"S",
"O"
] |
mp-1112690 | mp-1112690 | Cs2KYCl6 | # generated using pymatgen
data_Cs2KYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02914942
_cell_length_b 8.02914942
_cell_length_c 8.02914942
_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_Cs2KYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35493200
_cell_length_b 11.35493200
_cell_length_c 11.35493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3178157895003633,
1.638943262296958,
4.014574709999998
],
[
6.953447368501088,
4.916829786890875,
12.04372413
],
[
4.635631579000726,
3.2778865245939173,
8.02914942
],
[
0,
0,
0
],
[
3.3975424612496314,
5.028808946344052,
5.884716163756... | [
[
6.953447368501091,
0,
4.014574710000001
],
[
2.3178157895003615,
6.555773049187832,
4.0145747100000015
],
[
0,
0,
8.029149419999998
]
] | [
55,
55,
19,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.518602 | 5.2155 | 0 | 225 | 225 | [
"Cl",
"Cs",
"K",
"Y"
] |
mp-975519 | mp-975519 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10955559
_cell_length_b 5.10955559
_cell_length_c 5.10955559
_cell_angle_alpha 122.21212172
_cell_angle_beta 122.21212172
_cell_angle_gamma 86.20937835
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93777000
_cell_length_b 4.93777000
_cell_length_c 7.46103800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_... | [
[
0,
0,
0
]
] | [
[
4.3230948877555155,
0,
-2.385879962408237
],
[
-1.3167472255196504,
4.117684561743524,
-2.3858799629537852
],
[
0,
0,
5.10955559
]
] | [
37
] | [
1,
1,
1
] | 0.016627 | 0 | 0.016627 | 139 | 139 | [
"Rb"
] |
mp-1075 | mp-1075 | SmNi5 | # generated using pymatgen
data_SmNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91713987
_cell_length_b 4.91713987
_cell_length_c 3.95631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999821
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91713987
_cell_length_b 4.91713987
_cell_length_c 3.95631400
_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
],
[
3.9563140000000008,
2.838912078793641,
-8.869156971196574e-8
],
[
3.9563140000000003,
1.41945603939682,
2.458569890654216
],
[
1.9781570000000004,
2.12918405909523,
1.2292849009813234
],
[
1.9781570000000008,
2.1291840590952305,
... | [
[
3.956314,
0,
2.4225436382609307e-16
],
[
1.6303454885812455e-15,
4.258368118190461,
-2.458570068037354
],
[
0,
0,
4.91713987
]
] | [
62,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.298513 | 0 | 0 | 191 | 191 | [
"Sm",
"Ni"
] |
mp-770543 | mp-770543 | Mn2O3 | # generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53831099
_cell_length_b 5.53831099
_cell_length_c 5.53831054
_cell_angle_alpha 55.53708045
_cell_angle_beta 55.53708045
_cell_angle_gamma 55.53708297
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16060779
_cell_length_b 5.16060779
_cell_length_c 14.00572621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9293976844011979,
0.6365520667043543,
3.773202452150223
],
[
4.0376263989718435,
2.7654033057996235,
3.4083783759817172
],
[
2.178831030169448,
1.4922991723909145,
6.938594551681271
],
[
5.287059744740094,
3.6211504114861826,
6.573770475512768
],
[... | [
[
4.566296319747985,
0,
2.404331193831494
],
[
1.6501611093933062,
4.257702478190537,
2.404331193831494
],
[
0,
0,
5.53831054
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.949648 | 0 | 0.064272 | 167 | 167 | [
"Mn",
"O"
] |
mp-1211264 | mp-1211264 | KWCl6 | # generated using pymatgen
data_KWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84021972
_cell_length_b 6.84021972
_cell_length_c 12.29001566
_cell_angle_alpha 79.63768121
_cell_angle_beta 79.63768121
_cell_angle_gamma 55.82430773
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08894399
_cell_length_b 6.40405000
_cell_length_c 12.29001566
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.74476064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7560877588456939,
0,
9.217511745
],
[
5.6479622381533465,
0,
3.0725039150000004
],
[
1.601012499249759,
2.95896273850497,
5.5298249760009455
],
[
4.80303749774928,
2.95896273850497,
11.674832806000946
],
[
0.7587166213694607,
4.970613556277... | [
[
6.404049996999042,
0,
3.921349665202247e-16
],
[
-3.2020249984995224,
5.91792547700994,
-1.2303657079981092
],
[
0,
0,
12.29001566
]
] | [
19,
19,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.594422 | 0 | 0 | 15 | 15 | [
"Cl",
"K",
"W"
] |
mp-1173492 | mp-1173492 | Nb2NiO6 | # generated using pymatgen
data_Nb2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68803859
_cell_length_b 5.68797360
_cell_length_c 7.49293683
_cell_angle_alpha 108.22415118
_cell_angle_beta 108.22384085
_cell_angle_gamma 72.00856077
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20288763
_cell_length_b 6.68733973
_cell_length_c 7.49293683
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.74185868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.444440123625557,
3.501866043456561,
8.614478053381232
],
[
4.444440123625557,
3.501866043456561,
4.868264398233452
],
[
0.07690371721972294,
0.06060679561410272,
3.917356364510465
],
[
2.1451623998746587,
1.6901879024054618,
2.2638844949754064
],
[... | [
[
5.4026666215239585,
0,
1.7788302479348215
],
[
1.2639935639143776,
5.252799065184843,
1.778821309886258
],
[
0,
0,
7.49293683
]
] | [
41,
41,
41,
41,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.594984 | 1.8656 | 0.064289 | 12 | 12 | [
"Nb",
"Ni",
"O"
] |
mp-1227569 | mp-1227569 | Ca2LaRuO6 | # generated using pymatgen
data_Ca2LaRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65373469
_cell_length_b 5.90370461
_cell_length_c 8.16792933
_cell_angle_alpha 90.54956723
_cell_angle_beta 89.67398800
_cell_angle_gamma 90.08512136
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2LaRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65373469
_cell_length_b 5.90370461
_cell_length_c 8.16792933
_cell_angle_alpha 89.45043277
_cell_angle_beta 89.67398800
_cell_angle_gamma 89.91487864
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8268215839301822,
0,
4.1000494047804645
],
[
0.004224380516920283,
2.951713495272092,
0.02831301770691406
],
[
0.07528278623104277,
0.31129360863838534,
2.0169125378006436
],
[
5.586809142663162,
5.592133381905799,
6.239812307174113
],
[
2.7518... | [
[
5.6536431678603645,
0,
0.03216947956092964
],
[
0.008448761033840565,
5.903426990544184,
0.05662603541382811
],
[
0,
0,
8.16792933
]
] | [
20,
20,
20,
20,
57,
57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.860469 | 0.4285 | 0 | 2 | 2 | [
"Ca",
"La",
"O",
"Ru"
] |
mp-1093 | mp-1093 | ThGe | # generated using pymatgen
data_ThGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30417878
_cell_length_b 4.30417878
_cell_length_c 4.30417878
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08702801
_cell_length_b 6.08702801
_cell_length_c 6.08702801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | [
[
2.485018777273277,
1.7571736287858344,
4.304178779999999
],
[
0,
0,
0
]
] | [
[
3.727528165909913,
0,
2.1520893899999995
],
[
1.2425093886366385,
3.514347257571671,
2.1520893899999995
],
[
0,
0,
4.30417878
]
] | [
90,
32
] | [
1,
1,
1
] | -0.766802 | 0 | 0 | 225 | 225 | [
"Th",
"Ge"
] |
mp-549970 | mp-549970 | Ba2ZnReO6 | # generated using pymatgen
data_Ba2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80688817
_cell_length_b 5.80688817
_cell_length_c 5.80688817
_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_Ba2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21218001
_cell_length_b 8.21218001
_cell_length_c 8.21218001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.676304224051776,
1.185326084158664,
2.903444084999999
],
[
5.028912672155329,
3.5559782524759953,
8.710332254999999
],
[
0,
0,
0
],
[
3.3526084481035525,
2.3706521683173296,
5.806888169999998
],
[
1.7600054465671298,
1.2445117861928756,
... | [
[
5.02891267215533,
0,
2.9034440849999994
],
[
1.6763042240517756,
4.74130433663466,
2.9034440849999994
],
[
0,
0,
5.80688817
]
] | [
56,
56,
30,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.534218 | 0 | 0.016982 | 225 | 225 | [
"Ba",
"Zn",
"Re",
"O"
] |
mp-1184829 | mp-1184829 | InFeRh2 | # generated using pymatgen
data_InFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43576569
_cell_length_b 4.43576569
_cell_length_c 4.43576569
_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_InFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27312000
_cell_length_b 6.27312000
_cell_length_c 6.27312000
_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
],
[
2.5609905151836063,
1.810893759840759,
4.43576569
],
[
3.841485772775409,
2.7163406397611376,
6.653648535
],
[
1.2804952575918032,
0.9054468799203795,
2.217882844999999
]
] | [
[
3.8414857727754095,
0,
2.2178828449999997
],
[
1.2804952575918025,
3.6217875196815164,
2.2178828449999997
],
[
0,
0,
4.43576569
]
] | [
49,
26,
45,
45
] | [
1,
1,
1
] | -0.213818 | 0 | 0.013767 | 225 | 225 | [
"Fe",
"In",
"Rh"
] |
mp-1237566 | mp-1237566 | Rb3CrF6 | # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02998800
_cell_length_b 7.04755697
_cell_length_c 7.10043387
_cell_angle_alpha 101.32445164
_cell_angle_beta 101.40386174
_cell_angle_gamma 105.06279787
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02998800
_cell_length_b 7.04755697
_cell_length_c 7.10043387
_cell_angle_alpha 101.32445164
_cell_angle_beta 101.40386174
_cell_angle_gamma 105.06279787
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.550216935
],
[
3.445600462169623,
0,
-0.6949966008064247
],
[
-1.073763198721907,
3.284091801351676,
-0.6919454058768629
],
[
0,
0,
0
],
[
6.183508385188343,
1.3531443449109313,
-0.15588200727865809
],
[
-1.439833858292911... | [
[
6.891200924339246,
0,
-1.3899932016128493
],
[
-2.147526397443814,
6.568183602703352,
-1.3838908117537259
],
[
0,
0,
7.10043387
]
] | [
37,
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.021293 | 4.3429 | 0.053576 | 2 | 2 | [
"Cr",
"F",
"Rb"
] |
mp-865050 | mp-865050 | HfMgRh2 | # generated using pymatgen
data_HfMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51177826
_cell_length_b 4.51177826
_cell_length_c 4.51177826
_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_HfMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38061801
_cell_length_b 6.38061801
_cell_length_c 6.38061801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6048763929349015,
1.8419257615970228,
4.511778259999999
],
[
0,
0,
0
],
[
3.9073145894023527,
2.7628886423955334,
6.767667389999999
],
[
1.302438196467451,
0.9209628807985107,
2.2558891299999995
]
] | [
[
3.907314589402352,
0,
2.2558891299999995
],
[
1.3024381964674518,
3.6838515231940447,
2.2558891299999995
],
[
0,
0,
4.51177826
]
] | [
72,
12,
45,
45
] | [
1,
1,
1
] | -0.871256 | 0 | 0 | 225 | 225 | [
"Hf",
"Mg",
"Rh"
] |
mp-1222259 | mp-1222259 | LuTh | # generated using pymatgen
data_LuTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05475311
_cell_length_b 6.05475311
_cell_length_c 6.05475335
_cell_angle_alpha 33.77284644
_cell_angle_beta 33.77284644
_cell_angle_gamma 33.77284266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51751423
_cell_length_b 3.51751423
_cell_length_c 17.11203101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.44684415561859,
1.4995527920647467,
4.049128520868552
]
] | [
[
3.3658477509336713,
0,
1.0217518458685526
],
[
1.5278405603035088,
2.999105584129494,
1.0217518458685526
],
[
0,
0,
6.05475335
]
] | [
71,
90
] | [
1,
1,
1
] | 0.02445 | 0 | 0.02445 | 166 | 166 | [
"Lu",
"Th"
] |
mp-10851 | mp-10851 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10537573
_cell_length_b 5.10537573
_cell_length_c 5.59136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999650
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10537573
_cell_length_b 5.10537573
_cell_length_c 5.59136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.2763440000217605,
2.210692500038552,
3.7275760000000004
],
[
2.552688000043521,
9.784436205005304e-17,
1.8637880000000009
],
[
1.2763440000217603,
2.2106925000385527,
5.5913640000000004
],
[
1.5949194624271923,
0.9208241684260585,
0.9318958637880006
... | [
[
5.105376000087042,
0,
1.4462353157805795e-15
],
[
-2.5526880000435215,
4.421385000077105,
3.12614102309454e-16
],
[
0,
0,
5.591364
]
] | [
14,
14,
14,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.254485 | 5.5371 | 0.012695 | 181 | 181 | [
"O",
"Si"
] |
mp-1102217 | mp-1102217 | NdRu2 | # generated using pymatgen
data_NdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079038
_cell_length_b 5.33079038
_cell_length_c 9.18197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000471
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079038
_cell_length_b 5.33079038
_cell_length_c 9.18197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.665395000246183,
1.538866666961371,
5.201010373075001
],
[
6.167435081248759e-16,
3.0777333339227426,
3.980964626925001
],
[
6.167435081248759e-16,
3.0777333339227426,
0.6100228730750004
],
[
2.665395000246183,
1.538866666961371,
8.571952126925002
],... | [
[
5.330790000492364,
0,
1.510089905149119e-15
],
[
-2.6653950002461815,
4.616600000884114,
3.264167687896251e-16
],
[
0,
0,
9.181975
]
] | [
60,
60,
60,
60,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.156739 | 0 | 0 | 194 | 194 | [
"Nd",
"Ru"
] |
mp-1095309 | mp-1095309 | LaAsO4 | # generated using pymatgen
data_LaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05157164
_cell_length_b 7.05157164
_cell_length_c 7.05157164
_cell_angle_alpha 136.36334633
_cell_angle_beta 136.36334633
_cell_angle_gamma 63.41909358
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24164200
_cell_length_b 5.24164200
_cell_length_c 11.99787600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.454645348608473,
1.200815056679502,
1.577651965489954
],
[
0,
0,
0
],
[
0.6316012044413877,
3.6024451700385063,
1.577651965380933
],
[
2.04312327652493,
2.4016301133590043,
-1.948133854564556
],
[
1.143114012413032,
2.043931324275314,
1... | [
[
4.866167420692015,
0,
-1.948133854455535
],
[
-0.779920867642155,
4.803260226718009,
-1.9481338546735767
],
[
0,
0,
7.051571639999999
]
] | [
57,
57,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.826365 | 3.7988 | 0.015806 | 88 | 88 | [
"As",
"La",
"O"
] |
mp-13940 | mp-13940 | Sr2TmReO6 | # generated using pymatgen
data_Sr2TmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85796532
_cell_length_b 5.85796532
_cell_length_c 5.85796532
_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_Sr2TmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28441400
_cell_length_b 8.28441400
_cell_length_c 8.28441400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6910489272027458,
1.195752163743298,
2.92898266
],
[
5.073146781608238,
3.587256491229896,
8.786947979999999
],
[
3.382097854405491,
2.3915043274865977,
5.85796532
],
[
0,
0,
0
],
[
5.154513291789525,
3.6447913023405683,
5.85796532
],... | [
[
5.073146781608239,
0,
2.9289826599999995
],
[
1.6910489272027454,
4.783008654973194,
2.9289826599999995
],
[
0,
0,
5.85796532
]
] | [
38,
38,
69,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.050287 | 0 | 0.05835 | 225 | 225 | [
"O",
"Re",
"Sr",
"Tm"
] |
mp-675179 | mp-675179 | Ba3Bi2F12 | # generated using pymatgen
data_Ba3Bi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40426800
_cell_length_b 4.45307845
_cell_length_c 17.84169911
_cell_angle_alpha 91.40573061
_cell_angle_beta 95.01309269
_cell_angle_gamma 119.10638210
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3Bi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40426800
_cell_length_b 4.45307845
_cell_length_c 17.84169911
_cell_angle_alpha 91.40573061
_cell_angle_beta 95.01309269
_cell_angle_gamma 119.10638210
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.7654449699779213,
3.8224984272136076,
-0.038404878940132885
],
[
3.0544045789164196,
1.5675599427670799,
3.3878466720637133
],
[
1.128083279571823,
3.165478325390271,
7.0898472445211524
],
[
1.277382088164615,
1.2035108110041766,
10.87085296869804
]... | [
[
4.387420600594034,
0,
-0.3848598307268352
],
[
-2.1840235023212906,
3.879177083581822,
-0.10924366057705755
],
[
0,
0,
17.84169911
]
] | [
56,
56,
56,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.478205 | 5.1073 | 0.065891 | 1 | 1 | [
"Ba",
"Bi",
"F"
] |
mp-1018940 | mp-1018940 | PrSe2 | # generated using pymatgen
data_PrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18724500
_cell_length_b 4.18724500
_cell_length_c 8.66765300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18724500
_cell_length_b 4.18724500
_cell_length_c 8.66765300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.2819740466239398e-16,
2.0936225,
6.288486263336
],
[
2.0936225,
0,
2.379166736664
],
[
-1.2819740466239398e-16,
2.0936225,
3.181774069158
],
[
2.0936225,
0,
5.4858789308419995
],
[
0,
0,
0
],
[
2.0936225,
2.0936225,
2.5... | [
[
4.187245,
0,
2.5639480932478795e-16
],
[
-2.5639480932478795e-16,
4.187245,
2.5639480932478795e-16
],
[
0,
0,
8.667653
]
] | [
59,
59,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.923382 | 0 | 0.022258 | 129 | 129 | [
"Pr",
"Se"
] |
mp-644229 | mp-644229 | Sr(AlH)2 | # generated using pymatgen
data_Sr(AlH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53948360
_cell_length_b 4.53948360
_cell_length_c 4.70887600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999414
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr(AlH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53948360
_cell_length_b 4.53948360
_cell_length_c 4.70887600
_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
],
[
4.100041789101003e-16,
2.620872001061627,
2.1692190714160007
],
[
2.2697420010398095,
1.3104360005308138,
2.5396569285840007
],
[
4.100041789101003e-16,
2.620872001061627,
0.4568174785120011
],
[
2.2697420010398095,
1.31043600053... | [
[
4.53948400207962,
0,
1.2859311594516405e-15
],
[
-2.269742001039811,
3.9313080015924413,
2.779632030260952e-16
],
[
0,
0,
4.708876
]
] | [
38,
13,
13,
1,
1
] | [
1,
1,
1
] | -0.366361 | 0 | 0.031794 | 164 | 164 | [
"Sr",
"Al",
"H"
] |
mp-972406 | mp-972406 | YbSi2Ni | # generated using pymatgen
data_YbSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68459855
_cell_length_b 8.68459855
_cell_length_c 3.84254500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.86297031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07495200
_cell_length_b 16.88442401
_cell_length_c 3.84254500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.88190875,
0.43552429638653956,
1.8045800003258352
],
[
0.960636250000001,
3.5256960769436927,
5.92400234888774
],
[
2.8819087500000005,
1.8205729223622018,
7.54348152809766
],
[
0.9606362500000007,
2.140647450968031,
0.18510082111591505
],
[
2.... | [
[
3.842545,
0,
2.352880217414833e-16
],
[
6.370128202712888e-16,
3.9612203733302325,
-0.9560162007864259
],
[
0,
0,
8.68459855
]
] | [
70,
70,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.653385 | 0 | 0 | 63 | 63 | [
"Yb",
"Si",
"Ni"
] |
mp-10076 | mp-10076 | Hf3(NiGe)4 | # generated using pymatgen
data_Hf3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49174418
_cell_length_b 7.49174418
_cell_length_c 7.49174418
_cell_angle_alpha 149.68595092
_cell_angle_beta 128.38579750
_cell_angle_gamma 61.03827057
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Hf3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91766200
_cell_length_b 6.52295200
_cell_length_c 12.90767001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.7378582664999361,
5.080401978980497,
2.723842722495081
],
[
2.274271605606471,
0.7413807424423089,
0.9038494414944458
],
[
1.506064936053204,
2.9108913607114024,
-1.9320260080052372
],
[
-0.005001680377832745,
5.107193823064485,
-0.018463964162857633
... | [
[
3.7813778298264156,
0,
-1.024332598334492
],
[
-0.7692479577200095,
5.821782721422805,
-2.8397194176759837
],
[
0,
0,
7.49174418
]
] | [
72,
72,
72,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.667514 | 0 | 0 | 71 | 71 | [
"Hf",
"Ni",
"Ge"
] |
mp-1245629 | mp-1245629 | BaVN2 | # generated using pymatgen
data_BaVN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66306338
_cell_length_b 11.99011615
_cell_length_c 7.79216181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 25.87541770
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaVN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81573227
_cell_length_b 11.99011615
_cell_length_c 7.79216181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9343254159145495e-7,
2.0113287950346965,
4.436328236435192
],
[
2.9078669149699023,
3.983729279965189,
3.355833573564809
],
[
7.792503835784887e-7,
3.98372927996519,
0.5402473314351919
],
[
2.9078665291520607,
2.011328795034698,
7.251914478564808
],
... | [
[
5.815732271439041,
0,
3.5611089554578936e-16
],
[
-2.907864963036594,
5.995058074999886,
4.0799489936699213e-16
],
[
0,
0,
7.79216181
]
] | [
56,
56,
56,
56,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.217636 | 0.1549 | 0.031192 | 64 | 64 | [
"Ba",
"N",
"V"
] |
mp-984627 | mp-984627 | Dy2ZnHg | # generated using pymatgen
data_Dy2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17665379
_cell_length_b 5.17665379
_cell_length_c 5.17665379
_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_Dy2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32089400
_cell_length_b 7.32089400
_cell_length_c 7.32089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.494371229578998,
1.0566800300453885,
2.588326895
],
[
4.483113688736994,
3.1700400901361654,
7.7649806849999985
],
[
0,
0,
0
],
[
2.988742459157996,
2.1133600600907774,
5.17665379
]
] | [
[
4.483113688736995,
0,
2.5883268949999994
],
[
1.4943712295789968,
4.226720120181554,
2.588326895
],
[
0,
0,
5.176653789999999
]
] | [
66,
66,
30,
80
] | [
1,
1,
1
] | -0.396695 | 0 | 0.01981 | 225 | 225 | [
"Dy",
"Zn",
"Hg"
] |
mp-1219733 | mp-1219733 | PrYSn6 | # generated using pymatgen
data_PrYSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78744000
_cell_length_b 4.78744000
_cell_length_c 9.46748900
_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_PrYSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78744000
_cell_length_b 4.78744000
_cell_length_c 9.46748900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.7337445
],
[
2.39372,
2.39372,
2.9314615360550025e-16
],
[
2.39372,
2.39372,
4.7337445
],
[
2.39372,
0,
2.412448742046
],
[
2.39372,
0,
7.055040257954
],
[
-1.4657307680275012e-16,
2.39372,... | [
[
4.78744,
0,
2.9314615360550025e-16
],
[
-2.9314615360550025e-16,
4.78744,
2.9314615360550025e-16
],
[
0,
0,
9.467489
]
] | [
59,
39,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.465626 | 0 | 0.016915 | 123 | 123 | [
"Pr",
"Sn",
"Y"
] |
mp-1071848 | mp-1071848 | Pr2Sb | # generated using pymatgen
data_Pr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54764736
_cell_length_b 9.54764736
_cell_length_c 9.54764736
_cell_angle_alpha 152.01668551
_cell_angle_beta 152.01668551
_cell_angle_gamma 39.98893655
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61687200
_cell_length_b 4.61687200
_cell_length_c 17.94433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3408213739407815,
2.235625390956919,
7.873242168815999
],
[
1.961802114322164,
4.471250781913838,
7.873242169225579
],
[
2.856500227844485,
3.0397172465731765,
1.916260184713198
],
[
1.3452487643308118,
1.4315335353406624,
5.3988469206478555
],
[
... | [
[
4.479893755706266,
0,
-1.1162701277290539
],
[
-0.278144763530969,
4.471250781913838,
-1.1162701269098938
],
[
0,
0,
9.54764736
]
] | [
59,
59,
59,
59,
51,
51
] | [
1,
1,
1
] | -0.914909 | 0 | 0.006242 | 139 | 139 | [
"Pr",
"Sb"
] |
mp-1207156 | mp-1207156 | LiInRh | # generated using pymatgen
data_LiInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34171346
_cell_length_b 4.34171346
_cell_length_c 5.70325100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34171346
_cell_length_b 4.34171346
_cell_length_c 5.70325100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.338257039651428e-16,
2.5066893315656387,
4.27743825
],
[
2.1708569984061454,
1.2533446657828193,
1.4258127500000009
],
[
-7.338257039651428e-16,
2.5066893315656387,
1.4258127500000006
],
[
2.1708569984061454,
1.2533446657828193,
4.277438250000001
],... | [
[
4.341713996812292,
0,
1.2299074765701357e-15
],
[
-2.170856998406147,
3.7600339973484584,
2.65853274580199e-16
],
[
0,
0,
5.703251
]
] | [
3,
3,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.363524 | 0 | 0.024633 | 194 | 194 | [
"In",
"Li",
"Rh"
] |
mp-1105343 | mp-1105343 | SrMn7O12 | # generated using pymatgen
data_SrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53212305
_cell_length_b 6.53212305
_cell_length_c 6.53212305
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54264600
_cell_length_b 7.54264600
_cell_length_c 7.54264600
_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
],
[
1.5396361683652997,
2.666728068188198,
4.354748699758655
],
[
3.0792723367306003,
2.619689551414145e-16,
2.1773743495173106
],
[
-1.5396361683653002,
2.666728068188198,
2.177374350241345
],
[
1.5396361683652997,
2.666728068188198... | [
[
6.158544673461201,
0,
-2.1773743509653802
],
[
-3.079272336730601,
5.333456136376396,
-2.17737434951731
],
[
0,
0,
6.532123050000001
]
] | [
38,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.133697 | 0 | 0.00171 | 204 | 204 | [
"Mn",
"O",
"Sr"
] |
mp-1215621 | mp-1215621 | YbGeAu | # generated using pymatgen
data_YbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73544167
_cell_length_b 5.73544167
_cell_length_c 7.22926231
_cell_angle_alpha 51.51276503
_cell_angle_beta 51.51276503
_cell_angle_gamma 46.28362524
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54787799
_cell_length_b 4.50815200
_cell_length_c 7.22926231
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.59400380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.664747596157042,
1.182015514037515,
5.27667690714869
],
[
3.4177926189909558,
4.07844748090465,
3.4941569877195495
],
[
3.905835751067293,
1.0871325429977428,
2.338918485255493
],
[
2.176704464080704,
4.173330451944422,
6.431915409612746
],
[
1... | [
[
4.152777741889582,
0,
1.7543863467550551
],
[
1.9297624732584153,
5.2604629949421655,
1.2242699970268232
],
[
0,
0,
5.792177551086362
]
] | [
70,
70,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.766798 | 0 | 0.054223 | 12 | 12 | [
"Au",
"Ge",
"Yb"
] |
mp-978973 | mp-978973 | Sm2ZnHg | # generated using pymatgen
data_Sm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28253738
_cell_length_b 5.28253738
_cell_length_c 5.28253738
_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_Sm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47063601
_cell_length_b 7.47063601
_cell_length_c 7.47063601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.57481156752089,
3.234880282044681,
7.92380607
],
[
1.5249371891736299,
1.0782934273482265,
2.64126869
],
[
0,
0,
0
],
[
3.04987437834726,
2.1565868546964535,
5.28253738
]
] | [
[
4.57481156752089,
0,
2.6412686900000004
],
[
1.5249371891736303,
4.313173709392908,
2.6412686900000004
],
[
0,
0,
5.28253738
]
] | [
62,
62,
30,
80
] | [
1,
1,
1
] | -0.381943 | 0 | 0 | 225 | 225 | [
"Sm",
"Zn",
"Hg"
] |
mp-9720 | mp-9720 | Rb3BP2 | # generated using pymatgen
data_Rb3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73477491
_cell_length_b 6.73477491
_cell_length_c 9.43387008
_cell_angle_alpha 75.54741924
_cell_angle_beta 75.54741924
_cell_angle_gamma 87.92927906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69495600
_cell_length_b 9.35075400
_cell_length_c 9.43387008
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.28857184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2070928609787677,
1.587234306124573,
10.242301227558642
],
[
4.8146829369216055,
4.268603796163723,
7.270216063594518
],
[
4.132642170209068,
4.931877821349297,
2.5532810235945176
],
[
1.5250520942662302,
2.2505083313101473,
5.525366187558642
],
[
... | [
[
6.521649784214549,
0,
1.6808560855765793
],
[
-0.18191475302671342,
6.51911212747387,
1.6808560855765806
],
[
0,
0,
9.43387008
]
] | [
37,
37,
37,
37,
37,
37,
5,
5,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.374577 | 1.5859 | 0 | 15 | 15 | [
"B",
"P",
"Rb"
] |
mp-1105426 | mp-1105426 | Fe4CoB2P | # generated using pymatgen
data_Fe4CoB2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35166900
_cell_length_b 5.35166900
_cell_length_c 6.45714418
_cell_angle_alpha 114.48148321
_cell_angle_beta 114.48148321
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Fe4CoB2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35166900
_cell_length_b 5.35166900
_cell_length_c 10.46413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9006171978312186,
0.13585101737809796,
4.158424478595822
],
[
1.8765266032540462,
3.291566471282516,
1.9406975812044933
],
[
3.1719772142337406,
0.9092183831424718,
2.689597570492948
],
[
-0.3948334131484759,
2.5181991055181427,
3.4095244893073677
],... | [
[
4.870528813791835,
0,
-2.2177263491207615
],
[
-1.0098106763110282,
4.76469617628009,
-2.217727176933888
],
[
0,
0,
6.457143766093451
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
5,
5,
5,
5,
15,
15
] | [
1,
1,
1
] | -0.381059 | 0 | 0.035577 | 140 | 140 | [
"B",
"Co",
"Fe",
"P"
] |
mp-21129 | mp-21129 | Sr2Cu2O5 | # generated using pymatgen
data_Sr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75151600
_cell_length_b 5.54653000
_cell_length_c 11.03750500
_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_Sr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75151600
_cell_length_b 5.54653000
_cell_length_c 11.03750500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.875758,
1.18164939079,
9.54783917518
],
[
1.8757579999999998,
4.36488060921,
1.4896658248200003
],
[
1.8757579999999998,
3.9549143907899995,
7.00841832482
],
[
1.875758,
1.59161560921,
4.02908667518
],
[
-8.22603789697778e-17,
1.34341393823... | [
[
3.751516,
0,
2.297141030675041e-16
],
[
-3.3962701054373846e-16,
5.54653,
3.3962701054373846e-16
],
[
0,
0,
11.037505
]
] | [
38,
38,
38,
38,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.943501 | 0 | 0 | 55 | 55 | [
"Cu",
"O",
"Sr"
] |
mp-568402 | mp-568402 | Sr(SiPd)2 | # generated using pymatgen
data_Sr(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86481082
_cell_length_b 5.86481082
_cell_length_c 5.86481082
_cell_angle_alpha 136.54546179
_cell_angle_beta 136.54546179
_cell_angle_gamma 63.13816065
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34217600
_cell_length_b 4.34217600
_cell_length_c 9.99375000
_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
],
[
1.27167874060911,
1.4925639003160796,
3.1911657740339416
],
[
2.1214552062640157,
2.489942904518969,
-0.5412058644487401
],
[
0.5280041714142713,
2.986880103626287,
1.3249799548063972
],
[
2.865129775458854,
0.9956267012087621,
... | [
[
4.033692577481145,
0,
-1.6074254552349916
],
[
-0.6405586306080197,
3.982506804835049,
-1.6074254551798064
],
[
0,
0,
5.86481082
]
] | [
38,
14,
14,
46,
46
] | [
1,
1,
1
] | -0.719192 | 0 | 0 | 139 | 139 | [
"Sr",
"Si",
"Pd"
] |
mp-1205357 | mp-1205357 | KAgF3 | # generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16051200
_cell_length_b 6.42635300
_cell_length_c 8.59046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16051200
_cell_length_b 6.42635300
_cell_length_c 8.59046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0.06315756902399979,
3.551112698858,
2.14761575
],
[
3.017098430976,
0.33793619885799997,
2.14761575
],
[
6.097354430976,
2.8752403011419996,
6.442847250000001
],
[
3.1434135690239997,
6.0884168011419995,
6.442847250000001
],
[
3.080256,
3.21... | [
[
6.160512,
0,
3.7722256509544293e-16
],
[
-3.935006315820495e-16,
6.426353,
3.935006315820495e-16
],
[
0,
0,
8.590463
]
] | [
19,
19,
19,
19,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.121329 | 0 | 0 | 62 | 62 | [
"Ag",
"F",
"K"
] |
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