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-1216074 | mp-1216074 | Y3Si3Ni | # generated using pymatgen
data_Y3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16856570
_cell_length_b 9.16856570
_cell_length_c 9.16856570
_cell_angle_alpha 155.38649273
_cell_angle_beta 153.87685157
_cell_angle_gamma 36.19734229
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90847800
_cell_length_b 4.14415600
_cell_length_c 17.42986399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5667983202361895,
0.7333979232109936,
2.597171101030358
],
[
1.038500366921008,
3.2882780153674935,
4.760296860817051
],
[
0.002826415264347721,
0.0031528389871139325,
0.012955773669282446
],
[
3.195480542098098,
1.434686882619715,
5.4789360982287505
... | [
[
3.818662961031759,
0,
-0.8330747015488184
],
[
-0.20432119076535488,
4.031763410631888,
-0.9365711878562633
],
[
0,
0,
9.1685657
]
] | [
39,
39,
39,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.770455 | 0 | 0.03597 | 44 | 44 | [
"Ni",
"Si",
"Y"
] |
mp-989561 | mp-989561 | NaTl2GaF6 | # generated using pymatgen
data_NaTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05759429
_cell_length_b 6.05759429
_cell_length_c 6.05759429
_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_NaTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56673200
_cell_length_b 8.56673200
_cell_length_c 8.56673200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.4973536939730407,
2.473002513216158,
6.057594290000001
],
[
5.246030540959561,
3.7095037698242366,
9.086391435
],
[
1.7486768469865204,
1.2365012566080793,
3.0287971450000004
],
[
0,
0,
0
],
[
4.454470982048949,
1.1194342636374526,
7.71... | [
[
5.246030540959561,
0,
3.0287971449999995
],
[
1.74867684698652,
4.946005026432315,
3.0287971450000004
],
[
0,
0,
6.05759429
]
] | [
11,
81,
81,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.655264 | 4.6115 | 0 | 225 | 225 | [
"Na",
"Tl",
"Ga",
"F"
] |
mp-1008568 | mp-1008568 | ZrTi2 | # generated using pymatgen
data_ZrTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73152761
_cell_length_b 4.73152761
_cell_length_c 3.00410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999459
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73152761
_cell_length_b 4.73152761
_cell_length_c 3.00410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.5020545000000005,
1.3658744441161137,
2.3657636760309804
],
[
1.5020545000000012,
2.731748888232227,
-2.5793803912279116e-7
]
] | [
[
3.004109,
0,
1.8394862355698781e-16
],
[
1.5688032430221596e-15,
4.09762333234834,
-2.365764191907059
],
[
0,
0,
4.73152761
]
] | [
40,
22,
22
] | [
1,
1,
1
] | 0.032592 | 0 | 0.032592 | 191 | 191 | [
"Zr",
"Ti"
] |
mp-568146 | mp-568146 | Pd(Se3Br)2 | # generated using pymatgen
data_Pd(Se3Br)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84521900
_cell_length_b 7.80617870
_cell_length_c 8.19998800
_cell_angle_alpha 65.49486709
_cell_angle_beta 85.48302874
_cell_angle_gamma 79.30541382
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pd(Se3Br)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84521900
_cell_length_b 7.80617870
_cell_length_c 8.19998800
_cell_angle_alpha 65.49486709
_cell_angle_beta 85.48302874
_cell_angle_gamma 79.30541382
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.867175759858009,
3.6224046168866897,
7.888330061609651
],
[
5.160343730824228,
3.378980460515568,
3.9310460780827556
],
[
1.5856685999838422,
5.106117138334544,
4.718977132458157
],
[
1.0509003080514754,
1.5243555618221745,
... | [
[
4.830169992403277,
0,
0.38158223549836406
],
[
1.1973494982789599,
7.001385077402258,
3.2378059041940426
],
[
0,
0,
8.199988
]
] | [
46,
34,
34,
34,
34,
34,
34,
35,
35
] | [
1,
1,
1
] | -0.5727 | 1.1012 | 0 | 2 | 2 | [
"Pd",
"Se",
"Br"
] |
mp-1570811 | mp-1570811 | Li2V5CuO12 | # generated using pymatgen
data_Li2V5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67684092
_cell_length_b 6.93464559
_cell_length_c 6.93478195
_cell_angle_alpha 103.94026022
_cell_angle_beta 72.41214581
_cell_angle_gamma 107.58450330
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2V5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92480501
_cell_length_b 8.54456879
_cell_length_c 5.67684092
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.55545076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.5354029604599235,
1.8638839379098937,
6.716659786675162
],
[
2.563783273870213,
4.732923959612051,
3.5426381715470634
],
[
5.601293969932194,
6.0301801383842415,
3.3531542780564716
],
[
1.7373619486884235,
1.1890308701316978,
3.368128309083541
],
[... | [
[
5.411475538308097,
0,
1.7153586590796517
],
[
1.6682117014250213,
6.520382494306181,
1.670626022208608
],
[
0,
0,
6.93478195
]
] | [
3,
3,
23,
23,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.279794 | 0.422 | 0.063435 | 5 | 5 | [
"Cu",
"Li",
"O",
"V"
] |
mp-1205816 | mp-1205816 | Tb2MgSi2 | # generated using pymatgen
data_Tb2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20560900
_cell_length_b 7.20560900
_cell_length_c 4.23385900
_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_Tb2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20560900
_cell_length_b 7.20560900
_cell_length_c 4.23385900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1169294999999995,
4.8947269600459995,
1.2919224600460004
],
[
2.1169295,
2.3108820399540004,
5.913686539954001
],
[
2.1169294999999995,
1.291922460046,
2.3108820399540004
],
[
2.116929499999999,
5.913686539954,
4.894726960046
],
[
0,
0,
... | [
[
4.233859,
0,
2.5924909361956065e-16
],
[
-4.4121629988786803e-16,
7.205609,
4.4121629988786803e-16
],
[
0,
0,
7.205609
]
] | [
65,
65,
65,
65,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.687824 | 0 | 0 | 127 | 127 | [
"Mg",
"Si",
"Tb"
] |
mp-554645 | mp-554645 | K3Sb2N2O6F7 | # generated using pymatgen
data_K3Sb2N2O6F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18467597
_cell_length_b 8.18467597
_cell_length_c 7.30705066
_cell_angle_alpha 88.53132172
_cell_angle_beta 88.53132172
_cell_angle_gamma 41.25471972
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K3Sb2N2O6F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.31993599
_cell_length_b 5.76673600
_cell_length_c 7.30705066
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.56930713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.1199895766937404,
5.411171627819704,
2.9753691927341235
],
[
4.2065519762402275,
1.8931383693856916,
2.9904683511533676
],
[
2.6632707764669843,
3.6521549986026978,
-1.109419213056254
],
[
4.822882379557206,
5.472608179206199,
4.62781438788009
],
[... | [
[
5.397038728262984,
0,
-2.0315553227572636
],
[
-0.07049717532901618,
7.3043099972053955,
-0.18728310335524426
],
[
0,
0,
8.184675969999999
]
] | [
19,
19,
19,
51,
51,
7,
7,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.110442 | 2.9909 | 0.063337 | 12 | 12 | [
"F",
"K",
"N",
"O",
"Sb"
] |
mp-1184095 | mp-1184095 | Dy2ZnAg | # generated using pymatgen
data_Dy2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10481881
_cell_length_b 5.10481881
_cell_length_c 5.10481881
_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_Dy2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21930399
_cell_length_b 7.21930399
_cell_length_c 7.21930399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4736342570588823,
1.0420167761551355,
2.5524094049999997
],
[
4.420902771176648,
3.1260503284654075,
7.657228215
],
[
0,
0,
0
],
[
2.9472685141177655,
2.084033552310271,
5.10481881
]
] | [
[
4.420902771176648,
0,
2.5524094050000006
],
[
1.4736342570588818,
4.168067104620544,
2.5524094050000006
],
[
0,
0,
5.104818809999999
]
] | [
66,
66,
30,
47
] | [
1,
1,
1
] | -0.328128 | 0 | 0.012252 | 225 | 225 | [
"Ag",
"Dy",
"Zn"
] |
mp-989582 | mp-989582 | Ca6Pb2SeN | # generated using pymatgen
data_Ca6Pb2SeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35913180
_cell_length_b 7.35913180
_cell_length_c 7.35913180
_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_Ca6Pb2SeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40738400
_cell_length_b 10.40738400
_cell_length_c 10.40738400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.229291546129094,
1.6177239038060183,
9.057398645485998
],
[
3.268301905334775,
4.390982049490485,
9.057398645485998
],
[
5.229291546129094,
1.6177239038060183,
5.660864954513998
],
[
6.209786366526252,
4.3909820494904865,
7.3591318
],
[
2.28780... | [
[
6.373195088597903,
0,
3.679565899999999
],
[
2.124398362865966,
6.008705953296501,
3.6795659
],
[
0,
0,
7.359131799999998
]
] | [
20,
20,
20,
20,
20,
20,
82,
82,
34,
7
] | [
1,
1,
1
] | -0.957965 | 0 | 0.027058 | 225 | 225 | [
"Ca",
"N",
"Pb",
"Se"
] |
mp-675488 | mp-675488 | Li6I3N | # generated using pymatgen
data_Li6I3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75046950
_cell_length_b 6.75046950
_cell_length_c 6.75503514
_cell_angle_alpha 60.34263117
_cell_angle_beta 60.34263117
_cell_angle_gamma 90.39779290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li6I3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51340800
_cell_length_b 9.57968800
_cell_length_c 6.75503514
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.60474674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0866822198144088,
1.5369417447821043,
0.8960437933457154
],
[
-0.2859141406625628,
4.516021452490576,
-3.1957729327543505
],
[
0.5202801555765372,
0.7358547655485479,
5.06316569865665
],
[
3.502578686811659,
4.953848788530202,
-4.801338067466506
],
... | [
[
5.866157469656966,
0,
-3.3402148151904894
],
[
-1.9558642385136915,
5.53049713310797,
-3.3402148151904894
],
[
0,
0,
6.75503514
]
] | [
3,
3,
3,
3,
3,
3,
53,
53,
53,
7
] | [
1,
1,
1
] | -1.028579 | 2.3628 | 0.013282 | 8 | 8 | [
"I",
"Li",
"N"
] |
mp-1189384 | mp-1189384 | YbGa2Ni3 | # generated using pymatgen
data_YbGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92697700
_cell_length_b 8.92697737
_cell_length_c 3.87540800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000233
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92697719
_cell_length_b 8.92697719
_cell_length_c 3.87540800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.937704000000001,
2.576996226495468,
4.4634887281299065
],
[
1.937704000000002,
5.153992452990936,
8.625981246092822e-8
],
[
1.937704000000001,
2.497024302598634,
7.485319664911991
],
[
1.937704000000002,
5.233964376887769,
... | [
[
3.875408,
0,
2.373003001295023e-16
],
[
2.9598621270040234e-15,
7.730988679486403,
-4.46348855561028
],
[
0,
0,
8.92697737
]
] | [
70,
70,
70,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.55203 | 0 | 0 | 191 | 191 | [
"Ga",
"Ni",
"Yb"
] |
mp-865547 | mp-865547 | Pm2CuSi | # generated using pymatgen
data_Pm2CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06732094
_cell_length_b 5.06732094
_cell_length_c 5.06732094
_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_Pm2CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16627400
_cell_length_b 7.16627400
_cell_length_c 7.16627400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4628095543896134,
1.0343625554933669,
2.533660469999999
],
[
4.388428663168841,
3.1030876664801035,
7.600981409999998
],
[
0,
0,
0
],
[
2.9256191087792276,
2.0687251109867355,
5.067320939999998
]
] | [
[
4.388428663168842,
0,
2.5336604699999996
],
[
1.462809554389613,
4.137450221973471,
2.533660469999999
],
[
0,
0,
5.067320939999999
]
] | [
61,
61,
29,
14
] | [
1,
1,
1
] | -0.365595 | 0 | 0 | 225 | 225 | [
"Pm",
"Cu",
"Si"
] |
mp-755060 | mp-755060 | Cs2O | # generated using pymatgen
data_Cs2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29176400
_cell_length_b 6.97733200
_cell_length_c 7.33987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | # generated using pymatgen
data_Cs2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29176400
_cell_length_b 6.97733200
_cell_length_c 7.33987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
2.145882,
1.5463860911599998,
6.295256650125
],
[
-1.1893034367045595e-16,
1.94227990884,
2.625319150125
],
[
-3.0830802134896407e-16,
5.03505209116,
4.714555849875
],
[
2.1458819999999994,
5.43094590884,
1.0446183498750006
],
[
0,
0,
0
... | [
[
4.291764,
0,
2.6279475226479206e-16
],
[
-4.2723836501942e-16,
6.977332,
4.2723836501942e-16
],
[
0,
0,
7.339875
]
] | [
55,
55,
55,
55,
8,
8
] | [
1,
1,
1
] | -1.117235 | 0.2837 | 0.071177 | 58 | 58 | [
"Cs",
"O"
] |
mp-1105496 | mp-1105496 | Rb2Hg3Se4 | # generated using pymatgen
data_Rb2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09803534
_cell_length_b 10.09803534
_cell_length_c 10.09803534
_cell_angle_alpha 141.33898665
_cell_angle_beta 107.09110464
_cell_angle_gamma 85.71327975
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Rb2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68524000
_cell_length_b 12.00017201
_cell_length_c 14.80488801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7464944339112694,
1.1216023428077362,
9.747259313518944
],
[
7.063123963500784,
8.200767997951251,
5.531434328362124
],
[
3.2601829253343713,
5.78278751318723,
6.274386263108453
],
[
5.549435472077682,
3.5395828275717585,
9.004307378772614
],
[
... | [
[
6.308358514691087,
0,
2.212927188344507
],
[
2.5012598827209667,
9.322370340758988,
2.967731112603823
],
[
0,
0,
10.098035340932737
]
] | [
37,
37,
37,
37,
80,
80,
80,
80,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.789985 | 1.0617 | 0 | 72 | 72 | [
"Hg",
"Rb",
"Se"
] |
mp-1080463 | mp-1080463 | HfPOs | # generated using pymatgen
data_HfPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42649035
_cell_length_b 6.42649035
_cell_length_c 3.84574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000359
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42649035
_cell_length_b 6.42649035
_cell_length_c 3.84574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9228735000000012,
3.249981450501,
4.5501128204487085
],
[
1.9228735000000008,
2.3155222484412064,
1.3368675868979971
],
[
1.9228735,
3.28541300338789e-16,
3.7527554663728497
],
[
7.102637751844095e-16,
1.855167899647402,
3.2132452912398506
],
[
... | [
[
3.845747,
0,
2.354840876940268e-16
],
[
2.1307913255532288e-15,
5.565503698942207,
-3.2132448262804454
],
[
0,
0,
6.42649035
]
] | [
72,
72,
72,
15,
15,
15,
76,
76,
76
] | [
1,
1,
1
] | -0.882798 | 0 | 0 | 189 | 189 | [
"Hf",
"Os",
"P"
] |
mp-6037 | mp-6037 | Ba2SmSbO6 | # generated using pymatgen
data_Ba2SmSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09760946
_cell_length_b 6.09760946
_cell_length_c 6.09760946
_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_Ba2SmSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62332200
_cell_length_b 8.62332200
_cell_length_c 8.62332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.280684694716314,
3.734007956941918,
9.14641419
],
[
1.7602282315721047,
1.2446693189806397,
3.0488047300000014
],
[
0,
0,
0
],
[
3.520456463144209,
2.4893386379612785,
6.09760946
],
[
5.167776615030352,
3.654169888145225,
6.09760946
]... | [
[
5.280684694716314,
0,
3.0488047299999996
],
[
1.7602282315721043,
4.978677275922557,
3.0488047300000005
],
[
0,
0,
6.09760946
]
] | [
56,
56,
62,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.040723 | 3.6097 | 0 | 225 | 225 | [
"Ba",
"O",
"Sb",
"Sm"
] |
mp-16237 | mp-16237 | La(SiAg)2 | # generated using pymatgen
data_La(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16969739
_cell_length_b 6.16969739
_cell_length_c 6.16969739
_cell_angle_alpha 139.00592022
_cell_angle_beta 139.00592022
_cell_angle_gamma 59.36582492
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32075000
_cell_length_b 4.32075000
_cell_length_c 10.72021000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.122255853581635,
2.442802221390825,
-0.49257215641719
],
[
1.359369146757356,
1.5646888030888806,
3.6363706439004364
],
[
0.5876164847963927,
3.005618268359779,
1.5718992438761432
],
[
2.8940085155425987,
1.0018727561199263,
... | [
[
4.047204530915702,
0,
-1.512949451527416
],
[
-0.5655795305767105,
4.007491024479705,
-1.5129494509893373
],
[
0,
0,
6.1696973900000005
]
] | [
57,
14,
14,
47,
47
] | [
1,
1,
1
] | -0.439476 | 0 | 0.001765 | 139 | 139 | [
"Ag",
"La",
"Si"
] |
mp-1218442 | mp-1218442 | Sr3Ir2O7 | # generated using pymatgen
data_Sr3Ir2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99753148
_cell_length_b 3.99753148
_cell_length_c 10.71263385
_cell_angle_alpha 80.30441358
_cell_angle_beta 80.30441358
_cell_angle_gamma 93.08849199
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr3Ir2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49895800
_cell_length_b 5.80366200
_cell_length_c 10.71263385
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.17357397
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8034531107492435,
1.9631459861572513,
10.039395786584173
],
[
1.100546440116061,
1.1979980591765453,
6.338516204181322
],
[
2.506359781382425,
2.7282939131379567,
3.027641518987025
],
[
3.237151444014012,
3.5237960033566256,
7.39758172165729
],
[
... | [
[
3.940432519858588,
0,
-0.6732380634158261
],
[
-0.333526298360101,
3.9262919723145027,
-0.673238063415826
],
[
0,
0,
10.71263385
]
] | [
38,
38,
38,
77,
77,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.155943 | 0 | 0.071919 | 12 | 12 | [
"Ir",
"O",
"Sr"
] |
mp-1224069 | mp-1224069 | HoFe11Re | # generated using pymatgen
data_HoFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68646200
_cell_length_b 6.42591583
_cell_length_c 6.42591583
_cell_angle_alpha 97.98705331
_cell_angle_beta 111.38625337
_cell_angle_gamma 68.61374663
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68646200
_cell_length_b 8.43265600
_cell_length_c 8.49099200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.55128576829835,
5.957679986170669,
2.5490176453534756
],
[
2.1962662915379068,
5.976575268059325,
4.0289605432233495
],
[
4.3793330405951245,
5.976575268059325,
4.883890162822526
],
[
3.2773013317189896,
2.9915096445733744,
1.2685325539679313
],
[
... | [
[
4.363768335676498,
0,
1.708932997513702
],
[
2.19692687040781,
5.983306487858166,
0.8160576282831369
],
[
0,
0,
6.425915101231266
]
] | [
67,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75
] | [
1,
1,
1
] | -0.022703 | 0 | 0.01875 | 44 | 44 | [
"Fe",
"Ho",
"Re"
] |
mp-1187946 | mp-1187946 | ZnAg3 | # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11761206
_cell_length_b 5.11761206
_cell_length_c 5.11761206
_cell_angle_alpha 133.62248156
_cell_angle_beta 133.62248156
_cell_angle_gamma 67.67825445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03023800
_cell_length_b 4.03023800
_cell_length_c 8.50142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
2.6085340980709,
0.9104350053193195,
0.9718531541037724
],
[
0.4163111213163983,
2.7313050159579597,
0.9718531541729216
],
[
1.5124226096936493,
1.8208700106386393,
-1.5869528758616527
]
] | [
[
3.7046455864481507,
0,
-1.586952875930802
],
[
-0.6798003670608523,
3.6417400212772795,
-1.5869528757925038
],
[
0,
0,
5.11761206
]
] | [
30,
47,
47,
47
] | [
1,
1,
1
] | -0.021068 | 0 | 0.007273 | 139 | 139 | [
"Ag",
"Zn"
] |
mp-1009657 | mp-1009657 | CaN2 | # generated using pymatgen
data_CaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93234019
_cell_length_b 3.93234019
_cell_length_c 3.93234019
_cell_angle_alpha 125.14577322
_cell_angle_beta 125.14577322
_cell_angle_gamma 81.29672246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62262800
_cell_length_b 3.62262800
_cell_length_c 5.96710400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
1.4221222795267965,
1.8743660547170797,
-1.191962938055771
],
[
0.9273629755435686,
1.222270199113028,
1.7869942965245715
]
] | [
[
3.2154355977140874,
0,
-1.6686544159772667
],
[
-0.8659503426437225,
3.096636253830108,
-1.6686544155539327
],
[
0,
0,
3.93234019
]
] | [
20,
7,
7
] | [
1,
1,
1
] | -0.742505 | 0 | 0 | 139 | 139 | [
"Ca",
"N"
] |
mvc-16758 | mvc-16758 | Li(MnS2)2 | # generated using pymatgen
data_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88710129
_cell_length_b 6.88710129
_cell_length_c 6.88710129
_cell_angle_alpha 119.91003869
_cell_angle_beta 119.83433077
_cell_angle_gamma 90.22153793
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89646400
_cell_length_b 6.90434000
_cell_length_c 9.72098401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0017243628022836,
5.629013959184136,
-0.01726028932469248
],
[
-0.9831776936280225,
5.629013959184136,
-1.7437201508502207
],
[
-0.9831776936280225,
5.629013959184136,
1.6998304941497793
],
[
1.0008621814011418,
2.814506979592068,
1.7131451778376539
... | [
[
5.969804112860612,
0,
-3.434181566948944
],
[
-3.9680797500583287,
5.629013959184136,
-0.02662936737574886
],
[
0,
0,
6.88710129
]
] | [
3,
3,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.006025 | 0 | 0.019791 | 74 | 74 | [
"Li",
"Mn",
"S"
] |
mp-1182001 | mp-1182001 | Ca3V2O8 | # generated using pymatgen
data_Ca3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63223898
_cell_length_b 5.63223898
_cell_length_c 7.13919667
_cell_angle_alpha 66.71465558
_cell_angle_beta 66.71465558
_cell_angle_gamma 59.44545380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78246599
_cell_length_b 5.58496400
_cell_length_c 7.13919667
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.07772828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.808336161946494,
3.783864671792896,
7.747667400908107
],
[
1.4220496241920866,
0.9520162558332661,
3.7911279675406124
],
[
0,
0,
0
],
[
4.302836599791178,
2.8306218227993725,
4.152732087285568
],
[
2.9275491863474024,
1.9052591048267873,
... | [
[
5.139373026184057,
0,
2.1860164060171403
],
[
2.0910127599545234,
4.73588092762616,
2.218380807004424
],
[
0,
0,
7.134398155427154
]
] | [
20,
20,
20,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.9737 | 3.502 | 0.037071 | 12 | 12 | [
"Ca",
"O",
"V"
] |
mp-556101 | mp-556101 | BaCoF4 | # generated using pymatgen
data_BaCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72645598
_cell_length_b 7.72645598
_cell_length_c 6.00806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.24513247
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22761400
_cell_length_b 14.86337000
_cell_length_c 6.00806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5999296012128496,
0.265538581396,
2.109221806317781
],
[
3.466397269604101,
3.269572581396,
4.460641798853168
],
[
2.383571020847384,
2.9910625811880003,
0.6536605601984112
],
[
1.6827558499695663,
5.995096581188,
5.916203044972537
],
[
0.30869... | [
[
4.066326870816949,
0,
-1.1565923748290519
],
[
9.661710231597408e-16,
6.008068,
3.67888062262982e-16
],
[
0,
0,
7.72645598
]
] | [
56,
56,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.256498 | 0 | 0.001304 | 36 | 36 | [
"Ba",
"Co",
"F"
] |
mp-684690 | mp-684690 | Sc2Se3 | # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69216731
_cell_length_b 6.69216731
_cell_length_c 6.65871513
_cell_angle_alpha 80.07740351
_cell_angle_beta 80.07740351
_cell_angle_gamma 119.21120879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77179600
_cell_length_b 11.54483400
_cell_length_c 6.65871513
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.91237764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4862583856905873,
0.4913333403388308,
5.527732106075838
],
[
3.330829608958521,
5.083953919398036,
-3.248959810849341
],
[
4.478635954107155,
1.4104361709682325,
3.3123945496372387
],
[
0.338452040541954,
4.164851088768634,
-1.0336222544107418
],
[... | [
[
6.559110364212351,
0,
-1.1474137930899366
],
[
-1.7420223695632424,
5.575287259736867,
-3.265981221683566
],
[
0,
0,
6.69216731
]
] | [
21,
21,
21,
21,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.955704 | 1.0528 | 0.033756 | 15 | 15 | [
"Sc",
"Se"
] |
mp-997006 | mp-997006 | AgPtO2 | # generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13920000
_cell_length_b 6.33739000
_cell_length_c 6.44602046
_cell_angle_alpha 62.29895931
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33739000
_cell_length_b 3.13920000
_cell_length_c 6.44602046
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.70104069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1392,
2.805515600751602,
4.973026835789639
],
[
3.1392,
2.805515600751602,
1.750016605789639
],
[
1.5696,
0,
3.2230102299999994
],
[
0,
0,
0
],
[
-8.029728018447869e-17,
1.3113541021033137,
3.3829932233213924
],
[
1.569599999999... | [
[
3.1392,
0,
1.9222056159416857e-16
],
[
-3.435765700418413e-16,
5.611031201503204,
-2.9459872484207223
],
[
0,
0,
6.44602046
]
] | [
47,
47,
78,
78,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.675184 | 0.4146 | 0.019825 | 10 | 10 | [
"Ag",
"Pt",
"O"
] |
mp-11694 | mp-11694 | Cs2Pd3Se4 | # generated using pymatgen
data_Cs2Pd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34521082
_cell_length_b 8.15787542
_cell_length_c 6.55304216
_cell_angle_alpha 78.03787277
_cell_angle_beta 58.64843975
_cell_angle_gamma 43.31368747
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2Pd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65737600
_cell_length_b 11.28932199
_cell_length_c 14.89574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4437123988474263,
4.538996498584877,
3.376371820621432
],
[
0.4375176666804778,
0.8126533867358353,
2.0650699083953468
],
[
3.2053708276601816,
2.0598597922434061e-16,
-0.6791084238818942
],
[
-1.7647557948962307,
2.6758249426603564,
-0.679108421609717... | [
[
6.410741655320364,
0,
-1.3582168477637886
],
[
-3.5295115897924614,
5.351649885320713,
-1.358216843219435
],
[
0,
0,
8.15787542
]
] | [
55,
55,
46,
46,
46,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.953809 | 1.1455 | 0 | 69 | 69 | [
"Cs",
"Pd",
"Se"
] |
mp-11711 | mp-11711 | Gd(BO2)3 | # generated using pymatgen
data_Gd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38318034
_cell_length_b 6.38318034
_cell_length_c 6.31488571
_cell_angle_alpha 62.52406210
_cell_angle_beta 62.52406210
_cell_angle_gamma 79.33556629
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82701600
_cell_length_b 8.14921600
_cell_length_c 6.31488571
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.82533405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.989846291596385,
1.648407434623631,
7.053239680099085
],
[
3.317927430923995,
4.01124398757413,
3.424727557206837
],
[
5.887675204004229,
1.6615038680145966,
4.03821949379905
],
[
5.573686442336991,
4.7351926395931345,
7.219079280569807
],
[
6.... | [
[
5.602596106477662,
0,
2.913537093987915
],
[
2.7051776160427154,
5.6596514221977605,
1.1812498033180072
],
[
0,
0,
6.38318034
]
] | [
64,
64,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.153361 | 2.7679 | 0.022015 | 15 | 15 | [
"B",
"Gd",
"O"
] |
mp-1210094 | mp-1210094 | NaAs4IO6 | # generated using pymatgen
data_NaAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35787041
_cell_length_b 5.35787041
_cell_length_c 9.19891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000502
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35787041
_cell_length_b 5.35787041
_cell_length_c 9.19891400
_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
],
[
2.678935001729698,
1.5466840008677007,
6.5784469655620015
],
[
-2.420089129416029e-15,
3.093368001735402,
2.6204670344380006
],
[
-2.420089129416029e-15,
3.093368001735402,
6.5784469655620015
],
[
2.678935001729698,
1.54668400086... | [
[
5.357870003459397,
0,
1.5177610456570265e-15
],
[
-2.678935001729701,
4.640052002603102,
3.280749423926409e-16
],
[
0,
0,
9.198914
]
] | [
11,
33,
33,
33,
33,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.596549 | 2.4551 | 0.004295 | 191 | 191 | [
"As",
"I",
"Na",
"O"
] |
mp-1182164 | mp-1182164 | BaO6 | # generated using pymatgen
data_BaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31749873
_cell_length_b 6.31749873
_cell_length_c 6.52719428
_cell_angle_alpha 88.90049331
_cell_angle_beta 88.90049331
_cell_angle_gamma 104.77988154
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71094000
_cell_length_b 10.00922400
_cell_length_c 6.52719428
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.80181684
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
4.869438606214567,
1.114114242614342,
4.774170274930799
],
[
-0.1673599291236388,
4.9924616713013155,
1.5105731349307991
],
[
0.09098159809638814,
1.403749138211362,
0.8355856512181703
],
[
3.368198777825807,
5.659861566084985,
2.185560618643428
],
[... | [
[
6.3163355355335495,
0,
-0.12122543506920053
],
[
-1.6142568584426218,
6.106575913915657,
-0.12122543506920053
],
[
0,
0,
6.52719428
]
] | [
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.875161 | 0 | 0.062543 | 15 | 15 | [
"Ba",
"O"
] |
mp-862378 | mp-862378 | Sc2TcAu | # generated using pymatgen
data_Sc2TcAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67912780
_cell_length_b 4.67912780
_cell_length_c 4.67912780
_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_Sc2TcAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61728599
_cell_length_b 6.61728599
_cell_length_c 6.61728599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.052243542353993,
2.8653688878179038,
7.0186917
],
[
1.3507478474513304,
0.9551229626059666,
2.3395638999999995
],
[
0,
0,
0
],
[
2.701495694902661,
1.9102459252119353,
4.6791278
]
] | [
[
4.052243542353993,
0,
2.3395638999999995
],
[
1.3507478474513304,
3.8204918504238714,
2.3395639
],
[
0,
0,
4.6791278
]
] | [
21,
21,
43,
79
] | [
1,
1,
1
] | -0.507293 | 0 | 0.053096 | 225 | 225 | [
"Sc",
"Tc",
"Au"
] |
mp-9582 | mp-9582 | Yb(ZnP)2 | # generated using pymatgen
data_Yb(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03363802
_cell_length_b 4.03363802
_cell_length_c 6.76379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000032
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Yb(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03363802
_cell_length_b 4.03363802
_cell_length_c 6.76379700
_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
],
[
-2.9543704518926727e-16,
2.3288220004151894,
4.304439828018
],
[
2.0168190002450532,
1.1644110002075947,
2.459357171982001
],
[
-2.9543704518926727e-16,
2.3288220004151894,
1.7518978247670005
],
[
2.0168190002450532,
1.1644110002... | [
[
4.0336380004901065,
0,
1.142636649540386e-15
],
[
-2.0168190002450532,
3.4932330006227845,
2.469890945056034e-16
],
[
0,
0,
6.763797
]
] | [
70,
30,
30,
15,
15
] | [
1,
1,
1
] | -0.74524 | 0.8599 | 0 | 164 | 164 | [
"Yb",
"Zn",
"P"
] |
mp-1218842 | mp-1218842 | Sr2Fe2O5 | # generated using pymatgen
data_Sr2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84925827
_cell_length_b 8.84925827
_cell_length_c 5.63601564
_cell_angle_alpha 71.82551070
_cell_angle_beta 71.82551070
_cell_angle_gamma 126.71088568
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93697600
_cell_length_b 15.81903599
_cell_length_c 5.63601564
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.06919815
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.915409113611342,
3.1554375964393144,
4.168137960847091
],
[
1.7263304842903897,
2.209328845758991,
1.1217492265225377
],
[
0.40095600994311636,
0.6775056244523389,
5.933800737497957
],
[
4.240783587958615,
4.687260817745966,
-0.6439135501283278
],
... | [
[
5.354840586150304,
0,
-1.7579404401862089
],
[
-0.713100988248572,
5.364766442198306,
-1.8014306424441626
],
[
0,
0,
8.84925827
]
] | [
38,
38,
38,
38,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.356177 | 0.7357 | 0.016639 | 12 | 12 | [
"Fe",
"O",
"Sr"
] |
mp-1114604 | mp-1114604 | Rb2TlAsBr6 | # generated using pymatgen
data_Rb2TlAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18672109
_cell_length_b 8.18672109
_cell_length_c 8.18672109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2TlAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57777200
_cell_length_b 11.57777200
_cell_length_c 11.57777200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3633028125459408,
1.6711074447484768,
4.0933605449999995
],
[
7.089908437637832,
5.01332233424543,
12.280081635000002
],
[
4.726605625091888,
3.342214889496953,
8.18672109
],
[
0,
0,
0
],
[
3.453168264185256,
5.143127276123714,
5.981062... | [
[
7.089908437637832,
0,
4.093360545
],
[
2.363302812545944,
6.684429778993907,
4.093360545000001
],
[
0,
0,
8.18672109
]
] | [
37,
37,
81,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.376331 | 1.1354 | 0.010485 | 225 | 225 | [
"As",
"Br",
"Rb",
"Tl"
] |
mp-1180036 | mp-1180036 | O2 | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78945700
_cell_length_b 3.11704700
_cell_length_c 3.89225772
_cell_angle_alpha 71.35257255
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_... | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11704700
_cell_length_b 3.78945700
_cell_length_c 3.89225772
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.64742745
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
... | [
[
0.9412680299675844,
1.159107738789,
2.278628911224699
],
[
0.5354393169011255,
1.159107738789,
1.1153006922133069
],
[
2.0121466637698355,
2.630349261211,
0.6169725756513121
],
[
2.4179753768362944,
2.630349261211,
1.780300794662705
]
] | [
[
2.95341469373742,
0,
-0.9966562331239887
],
[
-2.320373192778266e-16,
3.789457,
2.320373192778266e-16
],
[
0,
0,
3.89225772
]
] | [
8,
8,
8,
8
] | [
1,
1,
1
] | 0.029974 | 0.6699 | 0.029974 | 13 | 13 | [
"O"
] |
mp-977549 | mp-977549 | Zr2OsRu | # generated using pymatgen
data_Zr2OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64909274
_cell_length_b 4.64909274
_cell_length_c 4.64909274
_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_Zr2OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57481001
_cell_length_b 6.57481001
_cell_length_c 6.57481001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.026232417389802,
2.8469762449694347,
6.97363911
],
[
1.3420774724632671,
0.9489920816564779,
2.3245463699999993
],
[
2.6841549449265347,
1.897984163312957,
4.64909274
],
[
0,
0,
0
]
] | [
[
4.026232417389803,
0,
2.3245463699999998
],
[
1.3420774724632663,
3.795968326625913,
2.32454637
],
[
0,
0,
4.6490927399999995
]
] | [
40,
40,
76,
44
] | [
1,
1,
1
] | -0.592779 | 0 | 0 | 225 | 225 | [
"Zr",
"Os",
"Ru"
] |
mp-37808 | mp-37808 | Sc(TiN)9 | # generated using pymatgen
data_Sc(TiN)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22843200
_cell_length_b 6.04335432
_cell_length_c 6.76975670
_cell_angle_alpha 77.18209478
_cell_angle_beta 75.01532398
_cell_angle_gamma 73.21759330
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc(TiN)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22843200
_cell_length_b 6.04335432
_cell_length_c 6.76975670
_cell_angle_alpha 77.18209478
_cell_angle_beta 75.01532398
_cell_angle_gamma 73.21759330
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5253196212721645,
0,
0.6759335063997131
],
[
5.379486640833422,
3.449406190005095,
3.3001378009499915
],
[
1.824849708284599,
5.128348813333246,
6.715086932754844
],
[
4.673294873186663,
0.5838558645341859,
2.7472744311121247
],
[
1.11865794063... | [
[
5.050639242544329,
0,
1.3518670127994261
],
[
1.447505338926933,
5.712204677867432,
1.3407376510675426
],
[
0,
0,
6.7697567
]
] | [
21,
22,
22,
22,
22,
22,
22,
22,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.85884 | 0 | 0 | 2 | 2 | [
"N",
"Sc",
"Ti"
] |
mp-3938 | mp-3938 | ZrSiS | # generated using pymatgen
data_ZrSiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55580000
_cell_length_b 3.55580000
_cell_length_c 8.18008700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrSiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55580000
_cell_length_b 3.55580000
_cell_length_c 8.18008700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
-1.0886497721020397e-16,
1.7779,
5.987831864087
],
[
1.7779,
0,
2.1922551359130003
],
[
0,
0,
0
],
[
1.7779,
1.7779,
2.1772995442040794e-16
],
[
1.7779,
0,
5.0887994023520005
],
[
-1.0886497721020397e-16,
1.7779,
3.0912875... | [
[
3.5558,
0,
2.1772995442040794e-16
],
[
-2.1772995442040794e-16,
3.5558,
2.1772995442040794e-16
],
[
0,
0,
8.180087
]
] | [
40,
40,
14,
14,
16,
16
] | [
1,
1,
1
] | -1.345066 | 0 | 0 | 129 | 129 | [
"Zr",
"Si",
"S"
] |
mp-769466 | mp-769466 | Y2Ge2O7 | # generated using pymatgen
data_Y2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81447198
_cell_length_b 5.81447198
_cell_length_c 5.01658841
_cell_angle_alpha 82.60368337
_cell_angle_beta 82.60368337
_cell_angle_gamma 105.26249873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05810000
_cell_length_b 9.24205400
_cell_length_c 5.01658841
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24538293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6614602684896234,
3.834793256572236,
0.7189453080307895
],
[
-0.292019338923637,
1.6929721179626873,
3.564915353395825
],
[
2.2037409882541463,
4.263161906506445,
2.922299966927609
],
[
1.8176269905149132,
1.264603468028478,
0.715766013813052
],
[... | [
[
4.97484758618232,
0,
-0.6457946806859528
],
[
-0.9534796074132604,
5.527765374534923,
-1.5306113185733854
],
[
0,
0,
5.8144719799999995
]
] | [
39,
39,
32,
32,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.037498 | 3.9088 | 0.004965 | 12 | 12 | [
"Ge",
"O",
"Y"
] |
mp-1217186 | mp-1217186 | Ti3Sn5S12 | # generated using pymatgen
data_Ti3Sn5S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64459400
_cell_length_b 9.13356900
_cell_length_c 13.64580899
_cell_angle_alpha 88.99791795
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti3Sn5S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13356900
_cell_length_b 3.64459400
_cell_length_c 13.64580899
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.00208205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.709539370167264e-16,
7.691261469749857,
12.867250345354316
],
[
1.8222969999999996,
6.123130535075027,
5.96299028949088
],
[
1.822297,
1.424290091696271,
0.6116914324248672
],
[
1.822297,
0.2775541070819203,
9.212124993466611
],
[
1.8222969999... | [
[
3.644594,
0,
2.2316701881458244e-16
],
[
-5.591842674761896e-16,
9.132172114694873,
-0.15973460911885357
],
[
0,
0,
13.64580899
]
] | [
22,
22,
22,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.091984 | 0.3777 | 0.013866 | 6 | 6 | [
"S",
"Sn",
"Ti"
] |
mp-644280 | mp-644280 | GaCuPt2 | # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02029400
_cell_length_b 4.02029400
_cell_length_c 3.57361000
_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_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02029400
_cell_length_b 4.02029400
_cell_length_c 3.57361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.230860044682827e-16,
2.010147,
2.010147
],
[
0,
0,
0
],
[
1.7868050000000002,
4.020294,
2.0101470000000004
],
[
1.7868050000000002,
2.010147,
2.324962556658071e-16
]
] | [
[
3.57361,
0,
2.1882050239504865e-16
],
[
-2.4617200893656545e-16,
4.020294,
2.4617200893656545e-16
],
[
0,
0,
4.020294
]
] | [
31,
29,
78,
78
] | [
1,
1,
1
] | -0.475699 | 0 | 0 | 123 | 123 | [
"Ga",
"Cu",
"Pt"
] |
mp-556095 | mp-556095 | Dy3S4 | # generated using pymatgen
data_Dy3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19321393
_cell_length_b 7.19321393
_cell_length_c 7.19321393
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30600800
_cell_length_b 8.30600800
_cell_length_c 8.30600800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
-2.220446049250313e-16,
1.4683086448909854,
1.7983034825000002
],
[
2.9670493704921745,
3.6707716122274636,
2.997172470368235
],
[
-6.661338147750939e-16,
4.404925934672956,
-1.798303482500001
],
[
5.510234545199755,
0.7341543224454928,
2.997172469969579... | [
[
6.781827132553545,
0,
-2.3977379777297494
],
[
-3.3909135662767733,
5.873234579563942,
-2.397737976135126
],
[
0,
0,
7.193213930000001
]
] | [
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.271116 | 0 | 0.073431 | 220 | 220 | [
"Dy",
"S"
] |
mp-552200 | mp-552200 | Ba2TaBiO6 | # generated using pymatgen
data_Ba2TaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14260550
_cell_length_b 6.14260550
_cell_length_c 6.14260550
_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_Ba2TaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68695601
_cell_length_b 8.68695601
_cell_length_c 8.68695601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.3196524084260135,
3.7615622915533837,
9.21390825
],
[
1.7732174694753384,
1.2538540971844623,
3.0713027500000014
],
[
3.546434938950676,
2.5077081943689223,
6.1426055
],
[
0,
0,
0
],
[
4.364877647726774,
1.350255415592391,
7.56018985468... | [
[
5.319652408426015,
0,
3.0713027499999996
],
[
1.7732174694753366,
5.015416388737845,
3.0713027500000005
],
[
0,
0,
6.142605499999999
]
] | [
56,
56,
73,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.937179 | 2.8403 | 0.014363 | 225 | 225 | [
"Ba",
"Bi",
"O",
"Ta"
] |
mp-1079967 | mp-1079967 | Ba(SbPd)2 | # generated using pymatgen
data_Ba(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80643300
_cell_length_b 4.80643300
_cell_length_c 10.87567100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80643300
_cell_length_b 4.80643300
_cell_length_c 10.87567100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4715456971915526e-16,
2.4032165,
2.654522902009
],
[
2.4032165,
0,
8.221148097991
],
[
0,
0,
5.4378355
],
[
2.4032165,
2.4032165,
5.4378355
],
[
-1.4715456971915526e-16,
2.4032165,
9.525195429246
],
[
2.4032165,
0,
1.35... | [
[
4.806433,
0,
2.9430913943831053e-16
],
[
-2.9430913943831053e-16,
4.806433,
2.9430913943831053e-16
],
[
0,
0,
10.875671
]
] | [
56,
56,
51,
51,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.880233 | 0 | 0 | 129 | 129 | [
"Ba",
"Pd",
"Sb"
] |
mp-1220590 | mp-1220590 | Nb3SnH | # generated using pymatgen
data_Nb3SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40355627
_cell_length_b 5.40355627
_cell_length_c 5.39021600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.22370147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62685000
_cell_length_b 7.65668600
_cell_length_c 5.39021600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3475539999999997,
2.672119262142858,
1.3815312488602627
],
[
5.390216,
0.04149899585099987,
5.3622189843276855
],
[
4.042662,
4.032427167157172,
2.747160636183045
],
[
1.3475539999999997,
2.6495595866639614,
4.0402630307117615
],
[
2.6951079999... | [
[
5.390216,
0,
3.3005553855564247e-16
],
[
-3.308698726351312e-16,
5.403515084765594,
0.021097198083905137
],
[
0,
0,
5.40355627
]
] | [
41,
41,
41,
41,
41,
41,
50,
50,
1,
1
] | [
1,
1,
1
] | -0.260963 | 0 | 0 | 40 | 40 | [
"H",
"Nb",
"Sn"
] |
mp-676515 | mp-676515 | YZr5O12 | # generated using pymatgen
data_YZr5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41527744
_cell_length_b 6.41527744
_cell_length_c 7.39965767
_cell_angle_alpha 72.64315603
_cell_angle_beta 72.64315603
_cell_angle_gamma 47.52430213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YZr5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74285801
_cell_length_b 5.16995400
_cell_length_c 7.39965767
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02340724
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.169116470099646,
0,
3.6998288350000004
],
[
0.029494587585106202,
6.162585766037981e-16,
4.954849783078337e-16
],
[
-0.015101435641735378,
3.693433821028892,
3.656730638033399
],
[
2.5849175468530077,
1.8487429392984935,
5.536367799943057
],
[
... | [
[
5.169954002648075,
0,
3.165683810541006e-16
],
[
-2.584977001324035,
5.550763791913475,
-1.9138181369140324
],
[
0,
0,
7.39965767
]
] | [
39,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.657881 | 0 | 0.079029 | 5 | 5 | [
"O",
"Y",
"Zr"
] |
mp-19323 | mp-19323 | SmVO4 | # generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12035076
_cell_length_b 6.12035076
_cell_length_c 6.12035076
_cell_angle_alpha 106.09915920
_cell_angle_beta 106.09915920
_cell_angle_gamma 116.44886257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35817599
_cell_length_b 7.35817599
_cell_length_c 6.44587199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.578471810079124,
1.212143385876635,
1.3629987229288953
],
[
0,
0,
0
],
[
1.2766132875377219,
2.42428677175327,
4.423174102942314
],
[
-1.0252452350036803,
3.636430157629906,
1.3629987229557332
],
[
2.323408288356628,
2.3823708534696553,
... | [
[
5.8803303326205265,
0,
-1.697176657084523
],
[
-3.327103757545083,
4.84857354350654,
-1.697176657030847
],
[
0,
0,
6.120350759999999
]
] | [
62,
62,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.189553 | 3.0109 | 0 | 141 | 141 | [
"O",
"Sm",
"V"
] |
mp-11273 | mp-11273 | Be3Nb | # generated using pymatgen
data_Be3Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50342778
_cell_length_b 7.50342778
_cell_length_c 7.50342751
_cell_angle_alpha 35.43005646
_cell_angle_beta 35.43005646
_cell_angle_gamma 35.43005710
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Be3Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56632992
_cell_length_b 4.56632992
_cell_length_c 21.07507385
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.151393296562774,
1.943362601599784,
5.141169714454538
],
[
2.107418633637238,
1.2995770991174171,
8.409407244936295
],
[
4.195367959488311,
2.587148104082151,
1.8729321839727817
],
[
2.687017158027993,
0.29401910144643767,
6.594935981940326
],
[
... | [
[
4.34980233215217,
0,
1.3894559594545386
],
[
1.9529842609733785,
3.886725203199568,
1.3894559594545386
],
[
0,
0,
7.50342751
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
41,
41,
41
] | [
1,
1,
1
] | -0.235792 | 0 | 0 | 166 | 166 | [
"Be",
"Nb"
] |
mp-1066609 | mp-1066609 | VFeCoSi | # generated using pymatgen
data_VFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99607255
_cell_length_b 3.99607255
_cell_length_c 3.99607255
_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_VFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65130000
_cell_length_b 5.65130000
_cell_length_c 5.65130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.307133562443774,
1.6313897871070695,
3.99607255
],
[
3.4607003436656614,
2.447084680660604,
5.9941088250000005
],
[
1.1535667812218873,
0.8156948935535355,
1.998036275
],
[
0,
0,
0
]
] | [
[
3.4607003436656614,
0,
1.9980362750000005
],
[
1.153566781221887,
3.262779574214139,
1.9980362750000003
],
[
0,
0,
3.9960725499999996
]
] | [
23,
26,
27,
14
] | [
1,
1,
1
] | -0.454414 | 0 | 0.002104 | 216 | 216 | [
"Co",
"Fe",
"Si",
"V"
] |
mp-9208 | mp-9208 | V2B3 | # generated using pymatgen
data_V2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32356644
_cell_length_b 9.32356644
_cell_length_c 2.97819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.24964833
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03759000
_cell_length_b 18.39806000
_cell_length_c 2.97819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.7445480000000004,
1.2867779825308825,
7.793750482058628
],
[
2.2336440000000004,
1.7102384177991086,
1.0349970994076907
],
[
0.7445480000000008,
2.112965493609851,
3.4742324483562474
],
[
2.2336440000000004,
0.8840509067201402,
5.3545151331100715
],
... | [
[
2.978192,
0,
1.823616650023127e-16
],
[
1.1474283180474122e-15,
2.997016400329991,
-0.494818858533682
],
[
0,
0,
9.32356644
]
] | [
23,
23,
23,
23,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.798246 | 0 | 0 | 63 | 63 | [
"V",
"B"
] |
mp-1104753 | mp-1104753 | La3Pt2 | # generated using pymatgen
data_La3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85369781
_cell_length_b 7.85369781
_cell_length_c 7.85369760
_cell_angle_alpha 71.96041818
_cell_angle_beta 71.96041818
_cell_angle_gamma 71.96042222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22818571
_cell_length_b 9.22818571
_cell_length_c 17.31031151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.8583248873283085,
1.4603319875703022,
2.559623694012666
],
[
7.375037035579682,
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10.15824502443725
],
[
4.0965861475648335,
4.864375123605388,
3.878923143751454
],
[
5.298564416016661,
1.200840116916742,
5... | [
[
7.467632096147227,
0,
2.4320855592249586
],
[
1.7657298267607622,
7.255875364302755,
2.432085559224958
],
[
0,
0,
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] | [
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57,
57,
57,
57,
57,
57,
57,
57,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.972562 | 0 | 0.008512 | 148 | 148 | [
"La",
"Pt"
] |
mp-10748 | mp-10748 | TaCu3S4 | # generated using pymatgen
data_TaCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56475200
_cell_length_b 5.56475200
_cell_length_c 5.56475200
_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_TaCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56475200
_cell_length_b 5.56475200
_cell_length_c 5.56475200
_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,
2.782376
],
[
-1.703713931212208e-16,
2.782376,
1.703713931212208e-16
],
[
2.782376,
0,
1.703713931212208e-16
],
[
4.226418014496001,
4.226418014496001,
1.3383339855040006
],
[
4.226418014496001,
1.338333985... | [
[
5.564752,
0,
3.407427862424416e-16
],
[
-3.407427862424416e-16,
5.564752,
3.407427862424416e-16
],
[
0,
0,
5.564752
]
] | [
73,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.869651 | 2.0731 | 0 | 215 | 215 | [
"Ta",
"Cu",
"S"
] |
mp-756926 | mp-756926 | Li4Ni3BiO8 | # generated using pymatgen
data_Li4Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04781005
_cell_length_b 6.04781005
_cell_length_c 6.04781067
_cell_angle_alpha 60.20186907
_cell_angle_beta 60.20186907
_cell_angle_gamma 60.20186863
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06625417
_cell_length_b 6.06625417
_cell_length_c 14.79140828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.366343401367424,
4.950548471854884,
10.555960041930813
],
[
0,
0,
3.023905335
],
[
0.8711270321273102,
2.475274235927442,
1.5027164573102716
],
[
3.495216369240114,
2.4752742359274413,
6.029338249620542
],
[
4.366343401367424,
4.95054847185... | [
[
5.248178674225608,
0,
3.005432914620543
],
[
1.7422540642546205,
4.950548471854884,
3.0054329146205427
],
[
0,
0,
6.04781067
]
] | [
3,
3,
3,
3,
28,
28,
28,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.612635 | 0 | 0.008783 | 166 | 166 | [
"Bi",
"Li",
"Ni",
"O"
] |
mp-1207683 | mp-1207683 | TmMnSi | # generated using pymatgen
data_TmMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01496400
_cell_length_b 6.85058900
_cell_length_c 7.65036300
_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_TmMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01496400
_cell_length_b 6.85058900
_cell_length_c 7.65036300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0037409999999998,
3.5522633165260005,
1.4064580346460003
],
[
3.011223,
3.2983256834740002,
6.243904965354001
],
[
3.0112229999999998,
6.723620183474,
5.231639534646
],
[
1.003741,
0.126968816526,
2.4187234653539997
],
[
1.0037409999999998,
... | [
[
4.014964,
0,
2.4584564056459267e-16
],
[
-4.1947759455620338e-16,
6.850589,
4.1947759455620338e-16
],
[
0,
0,
7.650363
]
] | [
69,
69,
69,
69,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.515241 | 0 | 0.030579 | 62 | 62 | [
"Mn",
"Si",
"Tm"
] |
mp-1094169 | mp-1094169 | LaMg3 | # generated using pymatgen
data_LaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93713600
_cell_length_b 6.93713600
_cell_length_c 5.26703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93713600
_cell_length_b 6.93713600
_cell_length_c 5.26703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3167575000000007,
2.002578669511486,
3.4685679982524222
],
[
3.9502725000000014,
4.005157339022974,
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],
[
1.316757500000002,
5.039703497743295,
1.7918865043780297
],
[
1.3167575000000014,
1.936071029318341,
0.000003466878459585189... | [
[
5.26703,
0,
3.225125715256542e-16
],
[
2.300103003369136e-15,
6.00773600853446,
-3.4685680052427355
],
[
0,
0,
6.937136
]
] | [
57,
57,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.091867 | 0 | 0.040593 | 194 | 194 | [
"La",
"Mg"
] |
mp-1077906 | mp-1077906 | CO2 | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46748124
_cell_length_b 3.46748124
_cell_length_c 6.81469500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.78130989
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69494199
_cell_length_b 5.10403999
_cell_length_c 6.81469500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | [
[
0,
0,
0
],
[
1.589228521306062,
1.7277073799602345,
3.4073475
],
[
0.6089415140518012,
0.6620021813646031,
0.7547138418599991
],
[
2.569515528560323,
2.7934125785558654,
6.059981158140001
],
[
0.980287007254261,
1.0657051985956314,
4.1620... | [
[
3.46748124,
0,
2.1232199008347477e-16
],
[
-0.28902419738787605,
3.455414759920469,
2.1232199008347477e-16
],
[
0,
0,
6.814695
]
] | [
6,
6,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.739035 | 6.7907 | 0.031089 | 64 | 64 | [
"C",
"O"
] |
mp-752648 | mp-752648 | Ba3(BrO)2 | # generated using pymatgen
data_Ba3(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20069600
_cell_length_b 7.59881100
_cell_length_c 7.89815471
_cell_angle_alpha 65.24476271
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba3(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59881100
_cell_length_b 8.20069600
_cell_length_c 7.89815471
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.75523729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.6536475009253357,
3.5861765012973352,
4.100348
],
[
0,
0,
0
],
[
0.538229288199028,
5.569045212394657,
1.022470977976002
],
[
2.099639209024966,
5.1894842914973465,
5.122818977976001
],
[
2.191876789124364,
1.982868711097322,
3.0778770... | [
[
7.598811,
0,
4.65292978423785e-16
],
[
-3.3072950018506706,
7.172353002594669,
4.836224942386046e-16
],
[
0,
0,
8.200696
]
] | [
56,
56,
56,
56,
56,
56,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.751669 | 2.2934 | 0.035276 | 14 | 14 | [
"Ba",
"Br",
"O"
] |
mp-5313 | mp-5313 | HoCo3B2 | # generated using pymatgen
data_HoCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98077329
_cell_length_b 4.98077329
_cell_length_c 3.02885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98077329
_cell_length_b 4.98077329
_cell_length_c 3.02885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.5144250000000008,
2.156738303451087,
1.245192969792748
],
[
1.514425,
1.039864438916084e-16,
2.4903866449999996
],
[
1.5144250000000008,
2.156738303451087,
-1.2451936752072523
],
[
3.0288500000000003,
1.4378255356340583,
2.... | [
[
3.02885,
0,
1.8546357287987302e-16
],
[
1.651444152073929e-15,
4.313476606902174,
-2.490387350414505
],
[
0,
0,
4.98077329
]
] | [
67,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.508125 | 0 | 0 | 191 | 191 | [
"Ho",
"Co",
"B"
] |
mp-1217211 | mp-1217211 | U3SiPt5 | # generated using pymatgen
data_U3SiPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37120670
_cell_length_b 8.37120670
_cell_length_c 8.37120670
_cell_angle_alpha 130.28617057
_cell_angle_beta 126.91846055
_cell_angle_gamma 75.68317669
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U3SiPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03773400
_cell_length_b 7.48108800
_cell_length_c 13.22165001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7338916993825222,
4.786491474703609,
3.7718487724556904
],
[
3.081021125481746,
1.7245813472881293,
-1.69149224564201
],
[
5.030807471211029,
4.349110157886314,
2.5172388638451224
],
[
-0.21589464634676078,
2.1619626641054253,
-0.4368823370314408
],
... | [
[
6.3857609168627345,
0,
-2.9583369318646846
],
[
-1.5486256440077841,
6.511072821991739,
-3.3428082538445243
],
[
0,
0,
8.3712067
]
] | [
92,
92,
92,
92,
92,
92,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.730767 | 0 | 0 | 46 | 46 | [
"Pt",
"Si",
"U"
] |
mp-36305 | mp-36305 | Pr2UTe4 | # generated using pymatgen
data_Pr2UTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23548266
_cell_length_b 8.23548266
_cell_length_c 8.23548266
_cell_angle_alpha 109.37930869
_cell_angle_beta 109.37930869
_cell_angle_gamma 109.65520133
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2UTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52030000
_cell_length_b 9.52030000
_cell_length_c 9.48791201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.828703495787404,
1.6779130083886575,
4.1242018795111255
],
[
0.9723768971722302,
0.002184126275063738,
2.7449298647499893
],
[
2.426905158239238,
0.8400485673318605,
6.862671194842511
],
[
2.4385735911071866,
4.200242836659301,
2.7391623816384723
],
... | [
[
7.768881214766241,
0,
-2.7327018318488188
],
[
-3.8712032872264226,
6.720388538654881,
-2.7700789955602647
],
[
0,
0,
8.23548266
]
] | [
59,
59,
59,
59,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.388288 | 0 | 0.048237 | 122 | 122 | [
"Pr",
"Te",
"U"
] |
mp-1104810 | mp-1104810 | Sr(GaS2)2 | # generated using pymatgen
data_Sr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07905751
_cell_length_b 6.07905751
_cell_length_c 10.67913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25295467
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05580000
_cell_length_b 10.54263000
_cell_length_c 10.67913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.0278999988382713,
1.121512738119987e-16,
2.6697830000000007
],
[
3.0278999988382713,
1.121512738119987e-16,
8.009349
],
[
-0.00600129779769747,
2.5124984953317004,
5.3395660000000005
],
[
3.0339012966359693,
2.7588165025528495,
5.339566000000001
],
... | [
[
6.055799997676543,
0,
1.71546852216065e-15
],
[
-3.027899998838271,
5.27131499788455,
3.7223491607270897e-16
],
[
0,
0,
10.679132
]
] | [
38,
38,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.445885 | 2.7824 | 0.013419 | 66 | 66 | [
"Ga",
"S",
"Sr"
] |
mp-12047 | mp-12047 | K3Na(RuO4)2 | # generated using pymatgen
data_K3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08125944
_cell_length_b 6.08125944
_cell_length_c 7.80113100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999390
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08125944
_cell_length_b 6.08125944
_cell_length_c 7.80113100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.0144482506232996e-18,
3.51101666678898,
5.104599859671001
],
[
0,
0,
0
],
[
3.0406300003505176,
1.7555083333944905,
2.6965311403290015
],
[
0,
0,
3.9005655
],
[
6.0144482506232996e-18,
3.51101666678898,
1.6652216221289995
],
[
3... | [
[
6.081260000701035,
0,
1.7226807540341247e-15
],
[
-3.0406300003505193,
5.266525000183472,
3.723697453990313e-16
],
[
0,
0,
7.801131
]
] | [
19,
19,
19,
11,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.707169 | 0.5155 | 0.005936 | 164 | 164 | [
"K",
"Na",
"O",
"Ru"
] |
mp-975909 | mp-975909 | LiAu3 | # generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09027509
_cell_length_b 5.09027509
_cell_length_c 5.09027509
_cell_angle_alpha 133.49813348
_cell_angle_beta 133.49813348
_cell_angle_gamma 67.87293492
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01886200
_cell_length_b 4.01886200
_cell_length_c 8.44636599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.5989427429089975,
0.9072520466557148,
0.958656317916421
],
[
0.4118897551354015,
2.721756139967145,
0.9586563175237371
],
[
1.5054162490221996,
1.8145040933114298,
3.503793862720079
]
] | [
[
3.6924692367957963,
0,
-1.5864812268872366
],
[
-0.6816367387513969,
3.6290081866228605,
-1.5864812276726046
],
[
0,
0,
5.09027509
]
] | [
3,
79,
79,
79
] | [
1,
1,
1
] | -0.354222 | 0 | 0.011945 | 139 | 139 | [
"Li",
"Au"
] |
mp-1102855 | mp-1102855 | ScGeIr | # generated using pymatgen
data_ScGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14869600
_cell_length_b 6.51035400
_cell_length_c 7.52381600
_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_ScGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14869600
_cell_length_b 6.51035400
_cell_length_c 7.52381600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.037174,
0.09119052847800001,
2.352637072672
],
[
1.0371739999999998,
3.3463675284780003,
1.4092709273280002
],
[
3.1115219999999995,
6.419163471522,
5.171178927328
],
[
3.111522,
3.163986471522,
6.1145450726720005
],
[
1.0371739999999998,
1... | [
[
4.148696,
0,
2.540343638517714e-16
],
[
-3.986442093708084e-16,
6.510354,
3.986442093708084e-16
],
[
0,
0,
7.523816
]
] | [
21,
21,
21,
21,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.95526 | 0 | 0 | 62 | 62 | [
"Ge",
"Ir",
"Sc"
] |
mp-1103177 | mp-1103177 | FeSe2 | # generated using pymatgen
data_FeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78855000
_cell_length_b 5.78855000
_cell_length_c 5.78855000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78855000
_cell_length_b 5.78855000
_cell_length_c 5.78855000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
2.894275,
2.894275,
3.5444646146022055e-16
],
[
2.894275,
0,
2.894275
],
[
-1.7722323073011028e-16,
2.894275,
2.894275
],
[
0,
0,
0
],
[
0.7243212614999996,
5.0642287385,
2.1699537385000003
],
[
5.0642287385,
2.1699537385,
... | [
[
5.78855,
0,
3.5444646146022055e-16
],
[
-3.5444646146022055e-16,
5.78855,
3.5444646146022055e-16
],
[
0,
0,
5.78855
]
] | [
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.640722 | 0.199 | 0.028999 | 205 | 205 | [
"Fe",
"Se"
] |
mp-865953 | mp-865953 | AcYbZn2 | # generated using pymatgen
data_AcYbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35826568
_cell_length_b 5.35826568
_cell_length_c 5.35826568
_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_AcYbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57773200
_cell_length_b 7.57773200
_cell_length_c 7.57773200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0935961327375328,
2.187502803711189,
5.358265679999999
],
[
0,
0,
0
],
[
4.640394199106299,
3.2812542055667837,
8.037398519999998
],
[
1.5467980663687664,
1.0937514018555945,
2.6791328399999994
]
] | [
[
4.6403941991063,
0,
2.6791328399999994
],
[
1.5467980663687657,
4.375005607422378,
2.6791328399999994
],
[
0,
0,
5.35826568
]
] | [
89,
70,
30,
30
] | [
1,
1,
1
] | -0.301038 | 0 | 0 | 225 | 225 | [
"Ac",
"Yb",
"Zn"
] |
mp-1104490 | mp-1104490 | Pr(Al2Cr)4 | # generated using pymatgen
data_Pr(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06387900
_cell_length_b 6.86132554
_cell_length_c 6.86132554
_cell_angle_alpha 82.17355001
_cell_angle_beta 68.34504590
_cell_angle_gamma 68.34504590
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01854401
_cell_length_b 9.01854401
_cell_length_c 5.06387900
_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
],
[
3.15656735524339,
4.200138377489664,
5.772357875752188
],
[
3.9031617498040276,
2.1769352456614848,
3.891946292611274
],
[
1.5499190181026685,
4.200138377489664,
2.957620079881881
],
[
0.8033243277202108,
2.1769352456614848,
... | [
[
4.706485759224539,
0,
1.868652542571148
],
[
2.3532433458228783,
6.377073623151149,
0.9343264558528436
],
[
0,
0,
6.86132516993947
]
] | [
59,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.185654 | 0 | 0.040451 | 139 | 139 | [
"Al",
"Cr",
"Pr"
] |
mp-1184972 | mp-1184972 | Li2InBi | # generated using pymatgen
data_Li2InBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02486201
_cell_length_b 5.02486201
_cell_length_c 5.02486201
_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_Li2InBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10622800
_cell_length_b 7.10622800
_cell_length_c 7.10622800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4505527170571122,
1.0256956626996547,
2.5124310049999994
],
[
4.351658151171336,
3.0770869880989657,
7.537293014999999
],
[
0,
0,
0
],
[
2.901105434114224,
2.051391325399311,
5.024862009999998
]
] | [
[
4.351658151171336,
0,
2.5124310049999994
],
[
1.4505527170571133,
4.102782650798621,
2.5124310049999994
],
[
0,
0,
5.02486201
]
] | [
3,
3,
49,
83
] | [
1,
1,
1
] | -0.355871 | 0.5193 | 0.002288 | 225 | 225 | [
"Bi",
"In",
"Li"
] |
mp-14252 | mp-14252 | Ca3UO6 | # generated using pymatgen
data_Ca3UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78718122
_cell_length_b 6.78718122
_cell_length_c 6.78718077
_cell_angle_alpha 91.22866441
_cell_angle_beta 91.22866441
_cell_angle_gamma 91.22865786
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70088611
_cell_length_b 9.70088611
_cell_length_c 11.50090717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.762535262175638,
0.4085048299323472,
1.6099660310648354
],
[
0.37136887312829636,
1.6988200061833834,
3.727148034064328
],
[
5.0203460311604955,
3.013408303888815,
6.204747669522673
],
[
6.265563007620437,
5.085171456755818,
2.768963168175155
],
[
... | [
[
6.785620718829016,
0,
-0.14553478388025826
],
[
-0.14868883808028238,
6.7839914629392,
-0.14553478388025826
],
[
0,
0,
6.78718077
]
] | [
20,
20,
20,
20,
20,
20,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.619776 | 2.2988 | 0 | 148 | 148 | [
"Ca",
"O",
"U"
] |
mp-1185500 | mp-1185500 | LuMgAg2 | # generated using pymatgen
data_LuMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89730277
_cell_length_b 4.89730277
_cell_length_c 4.89730277
_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_LuMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92583200
_cell_length_b 6.92583200
_cell_length_c 6.92583200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8274590725625997,
1.9993154837364413,
4.89730277
],
[
0,
0,
0
],
[
4.241188608843899,
2.998973225604661,
7.3459541549999985
],
[
1.4137295362812996,
0.9996577418682202,
2.4486513850000002
]
] | [
[
4.2411886088439,
0,
2.4486513849999993
],
[
1.4137295362812985,
3.998630967472881,
2.448651385
],
[
0,
0,
4.897302769999999
]
] | [
71,
12,
47,
47
] | [
1,
1,
1
] | -0.305277 | 0 | 0 | 225 | 225 | [
"Ag",
"Lu",
"Mg"
] |
mp-27724 | mp-27724 | BPS4 | # generated using pymatgen
data_BPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69368385
_cell_length_b 6.69368385
_cell_length_c 6.69368385
_cell_angle_alpha 133.48033415
_cell_angle_beta 124.24002133
_cell_angle_gamma 75.47712437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28669200
_cell_length_b 6.26021600
_cell_length_c 10.58688799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.4285039600980904,
9.799321708359948e-18,
-1.0438613808516992
],
[
0,
0,
0
],
[
3.711227534699501,
1.4506922219658254,
-1.1885022980684063
],
[
2.157796717809559,
3.937928808017107,
1.891183602390491
],
[
0.7202515869560955,
0.37160469484865... | [
[
4.857007920196182,
0,
-2.0877227617033993
],
[
-1.2583094508481822,
5.388621029982932,
-2.927409270303213
],
[
0,
0,
6.69368385
]
] | [
5,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.646363 | 2.2994 | 0 | 23 | 23 | [
"B",
"P",
"S"
] |
mp-865094 | mp-865094 | HfNbTc2 | # generated using pymatgen
data_HfNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56632730
_cell_length_b 4.56632730
_cell_length_c 4.56632730
_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_HfNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45776200
_cell_length_b 6.45776200
_cell_length_c 6.45776200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.636370295862937,
1.864195313923468,
4.566327299999999
],
[
0,
0,
0
],
[
1.3181851479314688,
0.9320976569617347,
2.283163649999999
],
[
3.9545554437944053,
2.796292970885202,
6.84949095
]
] | [
[
3.954555443794406,
0,
2.2831636499999997
],
[
1.318185147931468,
3.728390627846936,
2.2831636499999997
],
[
0,
0,
4.5663273
]
] | [
72,
41,
43,
43
] | [
1,
1,
1
] | -0.441974 | 0 | 0 | 225 | 225 | [
"Hf",
"Nb",
"Tc"
] |
mp-568225 | mp-568225 | TbB4 | # generated using pymatgen
data_TbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11916600
_cell_length_b 7.11916600
_cell_length_c 4.03146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11916600
_cell_length_b 7.11916600
_cell_length_c 4.03146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
-3.564195208357599e-16,
5.82077250492,
2.2611895049200004
],
[
4.031463,
2.26118950492,
1.29839349508
],
[
4.031463,
4.85797649508,
5.820772504920001
],
[
4.031463,
1.2983934950799998,
4.85797649508
],
[
2.0157314999999993,
3.83658974906,
... | [
[
4.031463,
0,
2.468559129415493e-16
],
[
-4.359231927249333e-16,
7.119166,
4.359231927249333e-16
],
[
0,
0,
7.119166
]
] | [
65,
65,
65,
65,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.599405 | 0 | 0 | 127 | 127 | [
"B",
"Tb"
] |
mp-16356 | mp-16356 | TiNiGe | # generated using pymatgen
data_TiNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74722400
_cell_length_b 6.25559300
_cell_length_c 7.16662100
_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_TiNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74722400
_cell_length_b 6.25559300
_cell_length_c 7.16662100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8104180000000003,
2.963975030516,
2.2481618410790003
],
[
0.9368059999999998,
3.291617969484,
4.918459158921
],
[
0.936806,
0.163821469484,
5.8314723410789995
],
[
2.810418,
6.0917715305160005,
1.3351486589210004
],
[
2.810418,
5.3887992671... | [
[
3.747224,
0,
2.294512938644071e-16
],
[
-3.8304459721092943e-16,
6.255593,
3.8304459721092943e-16
],
[
0,
0,
7.166621
]
] | [
22,
22,
22,
22,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.676197 | 0 | 0 | 62 | 62 | [
"Ti",
"Ni",
"Ge"
] |
mp-1215736 | mp-1215736 | Yb4Zr3O12 | # generated using pymatgen
data_Yb4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38271000
_cell_length_b 6.40820340
_cell_length_c 6.53224112
_cell_angle_alpha 97.67586184
_cell_angle_beta 99.30492291
_cell_angle_gamma 100.63976521
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38271000
_cell_length_b 6.40820340
_cell_length_c 6.53224112
_cell_angle_alpha 97.67586184
_cell_angle_beta 99.30492291
_cell_angle_gamma 100.63976521
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.860280551560892,
2.402426581646289,
3.356168150536267
],
[
1.5451262438594868,
4.384647342836044,
4.659244869410764
],
[
0.0992594312352849,
3.8055544557094283,
1.2881261667113586
],
[
3.4144137389366898,
1.823333694519673,
-0.01495055216313943
],
... | [
[
6.298725201467065,
0,
-1.0320115214975478
],
[
-1.3391852186708888,
6.207981037355717,
-0.855935281254827
],
[
0,
0,
6.53224112
]
] | [
70,
70,
70,
70,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.293662 | 0 | 0.041088 | 2 | 2 | [
"O",
"Yb",
"Zr"
] |
mp-1217675 | mp-1217675 | Tb2ZnSb4 | # generated using pymatgen
data_Tb2ZnSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31522700
_cell_length_b 4.31522700
_cell_length_c 10.07007500
_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_Tb2ZnSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31522700
_cell_length_b 4.31522700
_cell_length_c 10.07007500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1576135,
0,
7.611214436875
],
[
-1.3211572332860588e-16,
2.1576135,
2.458860563125
],
[
2.1576135,
2.1576135,
5.0350375
],
[
2.1576135,
0,
3.4184279398
],
[
-1.3211572332860588e-16,
2.1576135,
6.651647060199999
],
[
2.1576135,
... | [
[
4.315227,
0,
2.6423144665721177e-16
],
[
-2.6423144665721177e-16,
4.315227,
2.6423144665721177e-16
],
[
0,
0,
10.070075
]
] | [
65,
65,
30,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.776647 | 0 | 0 | 115 | 115 | [
"Sb",
"Tb",
"Zn"
] |
mp-1102652 | mp-1102652 | EuMgSi | # generated using pymatgen
data_EuMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51918800
_cell_length_b 7.56321400
_cell_length_c 8.42338300
_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_EuMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51918800
_cell_length_b 7.56321400
_cell_length_c 8.42338300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.129797,
0.137136196248,
2.646896486856
],
[
1.1297969999999997,
3.9187431962480006,
1.564795013144
],
[
3.3893909999999994,
7.426077803752,
5.776486513144
],
[
3.3893909999999994,
3.644470803752,
6.858587986856
],
[
1.129797,
1.131880354384... | [
[
4.519188,
0,
2.7672045594725644e-16
],
[
-4.631132908183225e-16,
7.563214,
4.631132908183225e-16
],
[
0,
0,
8.423383
]
] | [
63,
63,
63,
63,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.423573 | 0 | 0 | 62 | 62 | [
"Eu",
"Mg",
"Si"
] |
mp-1184141 | mp-1184141 | Dy3Lu | # generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10907942
_cell_length_b 6.10907942
_cell_length_c 6.10907942
_cell_angle_alpha 131.94384622
_cell_angle_beta 131.94384622
_cell_angle_gamma 70.31773015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97504200
_cell_length_b 4.97504200
_cell_length_c 9.98906000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
3.1821722403377746,
1.1133206592535916,
1.0287809012767908
],
[
0.4586469727497895,
3.339961977760775,
1.0287809015243612
],
[
1.8204096065437818,
2.226641318507183,
-2.0257588085994236
],
[
0,
0,
0
]
] | [
[
4.543934874131766,
0,
-2.025758808846994
],
[
-0.9031156610442027,
4.453282637014367,
-2.0257588083518536
],
[
0,
0,
6.10907942
]
] | [
66,
66,
66,
71
] | [
1,
1,
1
] | 0.028087 | 0 | 0.028087 | 139 | 139 | [
"Dy",
"Lu"
] |
mp-1225506 | mp-1225506 | ErAgSn2 | # generated using pymatgen
data_ErAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62271500
_cell_length_b 4.62271500
_cell_length_c 4.42353500
_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_ErAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62271500
_cell_length_b 4.62271500
_cell_length_c 4.42353500
_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
],
[
-1.415298282030114e-16,
2.3113575,
2.3113575
],
[
2.211767499999999,
4.622715,
2.3113575
],
[
2.2117674999999997,
2.3113574999999997,
2.769615276696686e-16
]
] | [
[
4.423535,
0,
2.7086339893331437e-16
],
[
-2.8305965640602285e-16,
4.622715,
2.8305965640602285e-16
],
[
0,
0,
4.622715
]
] | [
68,
47,
50,
50
] | [
1,
1,
1
] | -0.416718 | 0 | 0.009862 | 123 | 123 | [
"Ag",
"Er",
"Sn"
] |
mp-1189978 | mp-1189978 | Hf5GaSn3 | # generated using pymatgen
data_Hf5GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66146636
_cell_length_b 8.66146636
_cell_length_c 5.82935500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000271
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf5GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66146636
_cell_length_b 8.66146636
_cell_length_c 5.82935500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4573387500000006,
2.008128517518898,
-1.1593934768360261
],
[
1.4573387500000026,
5.492921179428573,
3.171339867989172
],
[
1.4573387500000035,
7.501049696947473,
-2.0119456815774965
],
[
4.3720162500000015,
5.492921179428573,
5.490127011623852
],
... | [
[
5.829355,
0,
3.569450470921809e-16
],
[
2.8718284078828577e-15,
7.501049696947473,
-4.330732825212176
],
[
0,
0,
8.66146636
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.475958 | 0 | 0 | 193 | 193 | [
"Ga",
"Hf",
"Sn"
] |
mp-1173585 | mp-1173585 | NaNO3 | # generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18466300
_cell_length_b 6.49041588
_cell_length_c 8.93224557
_cell_angle_alpha 102.85798338
_cell_angle_beta 90.69997273
_cell_angle_gamma 112.63849762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18466300
_cell_length_b 6.49041588
_cell_length_c 8.93224557
_cell_angle_alpha 102.85798338
_cell_angle_beta 90.69997273
_cell_angle_gamma 112.63849762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.490722119691583,
5.769748326794051,
7.479717077455205
],
[
0.09490379434004911,
5.753863347838026,
2.9844058072823816
],
[
2.5081437108223392,
2.800720352184265,
1.5041589205801806
],
[
0.04925178453835945,
2.8523639515314314,
5.923390205509186
],
... | [
[
5.184276096986526,
0,
-0.06333856473860298
],
[
-2.516094653867989,
5.805913361120471,
-1.4443462297163723
],
[
0,
0,
8.93224557
]
] | [
11,
11,
11,
11,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.354453 | 2.7742 | 0.01294 | 1 | 1 | [
"N",
"Na",
"O"
] |
mp-756513 | mp-756513 | Mn3CuO8 | # generated using pymatgen
data_Mn3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85424595
_cell_length_b 5.85424595
_cell_length_c 5.85424572
_cell_angle_alpha 59.74248256
_cell_angle_beta 59.74248256
_cell_angle_gamma 59.74247953
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83144408
_cell_length_b 5.83144408
_cell_length_c 14.36776015
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8471435138411613,
2.3822150200964534,
1.4521827338401085
],
[
3.375502771347162,
2.382215020096454,
2.904365467680217
],
[
2.5283592575060005,
1.1897386233227884e-16,
1.4521827338401083
],
[
3.375502771347162,
2.382215020096454,
5.831488327680218
],
... | [
[
5.056718515012002,
0,
2.904365467680217
],
[
1.6942870276823225,
4.764430040192907,
2.904365467680217
],
[
0,
0,
5.85424572
]
] | [
25,
25,
25,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.453534 | 0 | 0.074407 | 166 | 166 | [
"Cu",
"Mn",
"O"
] |
mp-27563 | mp-27563 | Rb2In4O7 | # generated using pymatgen
data_Rb2In4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73780175
_cell_length_b 5.73780175
_cell_length_c 7.46154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999707
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2In4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73780175
_cell_length_b 5.73780175
_cell_length_c 7.46154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8689010020548245,
1.6563606680078897,
7.4615480000000005
],
[
-4.3438593478179445e-16,
3.312721336015781,
7.760216922640815e-16
],
[
0,
0,
2.0603870954319996
],
[
-4.3438593478179445e-16,
3.312721336015781,
3.7307740000000007
],
[
0,
0,
... | [
[
5.737802004109647,
0,
1.625387022064287e-15
],
[
-2.8689010020548222,
4.9690820040236705,
3.513390273639791e-16
],
[
0,
0,
7.461548
]
] | [
37,
37,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.896633 | 1.4751 | 0 | 162 | 162 | [
"In",
"O",
"Rb"
] |
mp-573579 | mp-573579 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13229257
_cell_length_b 10.13229257
_cell_length_c 10.44175000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.00077133
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43691600
_cell_length_b 17.37021000
_cell_length_c 10.44175000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.632805925029894,
6.046096548481287,
8.599710440750002
],
[
-1.5317117572478622,
7.008334003571941,
6.204239831937505e-16
],
[
5.912906359800501,
2.5352243553326064,
5.220875000000001
],
[
1.7425429808733828,
2.900122747997379,
1.8420395592500003
],
... | [
[
10.13229257,
0,
6.204239831937505e-16
],
[
-4.756943664096724,
8.946219296478667,
6.204239831937505e-16
],
[
0,
0,
10.44175
]
] | [
55,
55,
55,
55,
55,
55,
55,
55
] | [
1,
1,
1
] | 0.053976 | 0 | 0.053976 | 64 | 64 | [
"Cs"
] |
mp-11631 | mp-11631 | Dy2Al6Si4Au | # generated using pymatgen
data_Dy2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.95644266
_cell_length_b 16.95644266
_cell_length_c 16.95644290
_cell_angle_alpha 14.25651126
_cell_angle_beta 14.25651126
_cell_angle_gamma 14.25651051
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Dy2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20827813
_cell_length_b 4.20827813
_cell_length_c 50.34441119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.5234044938291724,
2.0554484190557525,
5.738592839093429
],
[
2.7075704787229746,
1.5795153436740181,
12.262268048491379
],
[
1.1557212379089723,
0.6742130787111178,
7.714918461061229
],
[
5.075253734643175,
2.9607506840186533,
10.285942426523569
],
... | [
[
4.1757518601952865,
0,
0.5222089937924004
],
[
2.055223112356861,
3.634963762729771,
0.5222089937924004
],
[
0,
0,
16.9564429
]
] | [
66,
66,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
79
] | [
1,
1,
1
] | -0.388373 | 0 | 0 | 166 | 166 | [
"Al",
"Au",
"Dy",
"Si"
] |
mp-694891 | mp-694891 | KRb2Mo(OF)3 | # generated using pymatgen
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40877800
_cell_length_b 6.40877800
_cell_length_c 9.24059200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40877800
_cell_length_b 6.40877800
_cell_length_c 9.24059200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.204389,
3.204389,
9.171860476704
],
[
0,
0,
4.551564476704
],
[
-1.962122366036494e-16,
3.204389,
2.206117415264
],
[
3.204389,
0,
2.206117415264
],
[
3.204389,
0,
6.826413415264
],
[
-1.962122366036494e-16,
3.204389,
6.... | [
[
6.408778,
0,
3.924244732072988e-16
],
[
-3.924244732072988e-16,
6.408778,
3.924244732072988e-16
],
[
0,
0,
9.240592
]
] | [
19,
19,
37,
37,
37,
37,
42,
42,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.520041 | 3.0296 | 0.049924 | 102 | 102 | [
"F",
"K",
"Mo",
"O",
"Rb"
] |
mp-29227 | mp-29227 | TlV5S8 | # generated using pymatgen
data_TlV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93709198
_cell_length_b 8.93709198
_cell_length_c 8.55172487
_cell_angle_alpha 75.54709790
_cell_angle_beta 75.54709790
_cell_angle_gamma 21.03118486
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.57399200
_cell_length_b 3.26209400
_cell_length_c 8.55172487
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.70529807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7645188901660838,
8.271606998519854,
-2.7210658149396614
],
[
0.1617310080289963,
4.109524603825629,
1.522384086727352
],
[
2.4157344700823464,
4.162082394694225,
4.728363034905996
],
[
1.2877320589479733,
4.135803499259927,
-1.3429866823948486
],
... | [
[
3.2073080374949057,
0,
-0.5953422707602819
],
[
-0.39618375423598384,
8.271606998519854,
-2.134374462715798
],
[
0,
0,
8.93709198
]
] | [
81,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.182876 | 0 | 0.019585 | 5 | 5 | [
"S",
"Tl",
"V"
] |
mp-1216906 | mp-1216906 | TiInPd2 | # generated using pymatgen
data_TiInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27461800
_cell_length_b 3.27461800
_cell_length_c 6.43121600
_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_TiInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27461800
_cell_length_b 3.27461800
_cell_length_c 6.43121600
_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,
3.215608
],
[
0,
0,
0
],
[
1.637309,
1.637309,
1.79916483208
],
[
1.637309,
1.637309,
4.63205116792
]
] | [
[
3.274618,
0,
2.0051252260651537e-16
],
[
-2.0051252260651537e-16,
3.274618,
2.0051252260651537e-16
],
[
0,
0,
6.431216
]
] | [
22,
49,
46,
46
] | [
1,
1,
1
] | -0.556869 | 0 | 0.014917 | 123 | 123 | [
"In",
"Pd",
"Ti"
] |
mp-2502 | mp-2502 | TmCd | # generated using pymatgen
data_TmCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70301200
_cell_length_b 3.70301200
_cell_length_c 3.70301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | # generated using pymatgen
data_TmCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70301200
_cell_length_b 3.70301200
_cell_length_c 3.70301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | [
[
1.8515059999999999,
1.851506,
1.8515060000000003
],
[
0,
0,
0
]
] | [
[
3.703012,
0,
2.2674408965021194e-16
],
[
-2.2674408965021194e-16,
3.703012,
2.2674408965021194e-16
],
[
0,
0,
3.703012
]
] | [
69,
48
] | [
1,
1,
1
] | -0.313487 | 0 | 0 | 221 | 221 | [
"Cd",
"Tm"
] |
mp-1215434 | mp-1215434 | ZnSnAs2 | # generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20962400
_cell_length_b 4.20962400
_cell_length_c 5.92002500
_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_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20962400
_cell_length_b 4.20962400
_cell_length_c 5.92002500
_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
],
[
2.104812,
2.104812,
2.9600125000000004
],
[
-1.2888256393034693e-16,
2.104812,
1.3341545940750001
],
[
2.104812,
0,
4.585870405925
]
] | [
[
4.209624,
0,
2.5776512786069386e-16
],
[
-2.5776512786069386e-16,
4.209624,
2.5776512786069386e-16
],
[
0,
0,
5.920025
]
] | [
30,
50,
33,
33
] | [
1,
1,
1
] | -0.190866 | 0 | 0.001351 | 115 | 115 | [
"As",
"Sn",
"Zn"
] |
mp-985300 | mp-985300 | AcEr3 | # generated using pymatgen
data_AcEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14036400
_cell_length_b 5.14036400
_cell_length_c 5.14036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AcEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14036400
_cell_length_b 5.14036400
_cell_length_c 5.14036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
-1.5737825797630714e-16,
2.570182,
2.570182
],
[
2.570182,
0,
2.570182
],
[
2.570182,
2.570182,
3.147565159526143e-16
]
] | [
[
5.140364,
0,
3.147565159526143e-16
],
[
-3.147565159526143e-16,
5.140364,
3.147565159526143e-16
],
[
0,
0,
5.140364
]
] | [
89,
68,
68,
68
] | [
1,
1,
1
] | 0.075355 | 0 | 0.075355 | 221 | 221 | [
"Ac",
"Er"
] |
mp-753984 | mp-753984 | LiMnCoO4 | # generated using pymatgen
data_LiMnCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88987861
_cell_length_b 5.88987861
_cell_length_c 5.88987861
_cell_angle_alpha 121.78408689
_cell_angle_beta 121.18920276
_cell_angle_gamma 87.44458972
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiMnCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73034200
_cell_length_b 5.78369400
_cell_length_c 8.51321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.150154729884704,
0.5519096133479366,
1.5640417330216534
],
[
-0.7246080142790654,
4.232161789758197,
-1.3014383253494275
],
[
0.9222334098819227,
4.784071403106133,
-4.233493530684385
],
[
1.7127733578028197,
2.3920357015530667,
-2.8136376011638875
]... | [
[
5.006626611447435,
0,
-2.7875633432867803
],
[
-1.5810798958417946,
4.784071403106133,
-2.8397118590409947
],
[
0,
0,
5.88987861
]
] | [
3,
3,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.789373 | 0 | 0.02705 | 74 | 74 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-770849 | mp-770849 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11809930
_cell_length_b 5.50588307
_cell_length_c 9.06972429
_cell_angle_alpha 85.10584633
_cell_angle_beta 73.71138013
_cell_angle_gamma 117.76525991
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11809930
_cell_length_b 5.50042647
_cell_length_c 9.06972429
_cell_angle_alpha 69.73391369
_cell_angle_beta 73.71138013
_cell_angle_gamma 62.34289790
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
5.125782431612771,
2.566455470160831,
5.887890125395863
],
[
2.5356888770229653,
2.573819221412531,
1.479731329982519
],
[
5.095206187665687,
4.409781275605114,
2.930129740947842
],
[
2.5563752978897543,
2.069613649114007,
4.420853761339736
],
[
... | [
[
5.118096435088382,
0,
0.005415329730859367
],
[
2.551629093596346,
4.645899843343353,
1.46952202365369
],
[
0,
0,
8.8291892926918
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.439439 | 1.4095 | 0.011129 | 1 | 1 | [
"Cr",
"O",
"V"
] |
mp-777964 | mp-777964 | Na2BiO3 | # generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98276482
_cell_length_b 5.98276482
_cell_length_c 5.95252810
_cell_angle_alpha 80.19609968
_cell_angle_beta 80.19609968
_cell_angle_gamma 119.79711733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00110200
_cell_length_b 10.35184401
_cell_length_c 5.95252810
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.84717885
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.68699756125337,
0.7871355950287362,
4.053512001935669
],
[
1.6310416625327477,
4.168639028653748,
-2.057340427067547
],
[
2.1590196118930587,
2.4778873118412417,
0.9980857874340606
],
[
0,
0,
0
],
[
4.833579433443384,
3.304852467520514,
... | [
[
5.865599221676633,
0,
-1.0135761204547447
],
[
-1.5475599978905146,
4.955774623682483,
-2.9730171246771326
],
[
0,
0,
5.982764819999999
]
] | [
11,
11,
11,
11,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.697508 | 0 | 0.033273 | 12 | 12 | [
"Bi",
"Na",
"O"
] |
mp-694855 | mp-694855 | Li2MoO3 | # generated using pymatgen
data_Li2MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25244000
_cell_length_b 5.25957460
_cell_length_c 5.26166726
_cell_angle_alpha 70.46780074
_cell_angle_beta 60.40181278
_cell_angle_gamma 80.44670545
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25244000
_cell_length_b 5.25957460
_cell_length_c 5.26166726
_cell_angle_alpha 70.46780074
_cell_angle_beta 60.40181278
_cell_angle_gamma 80.44670545
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7290410177256175,
4.913560084322769,
8.33190102212724
],
[
0.8430395673842691,
0.04334316198572143,
1.2824898130005709
],
[
2.2835260147069127,
0,
3.9279613910770523
],
[
2.2860402925549432,
2.478451623154245,
2.1763617875639056
],
[
3.84062740... | [
[
4.5670520294138255,
0,
2.594255522154104
],
[
0.005028555696061192,
4.95690324630849,
1.7584680529737078
],
[
0,
0,
5.26166726
]
] | [
3,
3,
3,
3,
42,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.136065 | 1.3476 | 0.013076 | 2 | 2 | [
"Li",
"Mo",
"O"
] |
mp-3363 | mp-3363 | Sc2Ni2Sn | # generated using pymatgen
data_Sc2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14663900
_cell_length_b 7.14663900
_cell_length_c 3.35358000
_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_Sc2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14663900
_cell_length_b 7.14663900
_cell_length_c 3.35358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6767899999999998,
4.782366446103,
1.2090469461030005
],
[
1.6767899999999998,
1.2090469461029998,
2.364272553897
],
[
1.6767899999999993,
5.937592053896999,
4.782366446103001
],
[
1.6767899999999996,
2.3642725538969995,
5.937592053896999
],
[
3... | [
[
3.35358,
0,
2.0534755063422903e-16
],
[
-4.3760542880058207e-16,
7.146639,
4.3760542880058207e-16
],
[
0,
0,
7.146639
]
] | [
21,
21,
21,
21,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.612204 | 0 | 0 | 127 | 127 | [
"Sc",
"Ni",
"Sn"
] |
mp-981377 | mp-981377 | V2ReTc | # generated using pymatgen
data_V2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29055000
_cell_length_b 4.29055000
_cell_length_c 4.29055000
_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_V2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06775400
_cell_length_b 6.06775400
_cell_length_c 6.06775400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.715725296207322,
2.627414553974591,
6.4358249999999995
],
[
1.2385750987357742,
0.8758048513248636,
2.1452750000000007
],
[
2.477150197471548,
1.7516097026497277,
4.29055
],
[
0,
0,
0
]
] | [
[
3.7157252962073226,
0,
2.1452750000000003
],
[
1.2385750987357744,
3.5032194052994545,
2.1452750000000003
],
[
0,
0,
4.29055
]
] | [
23,
23,
75,
43
] | [
1,
1,
1
] | -0.360568 | 0 | 0 | 225 | 225 | [
"Re",
"Tc",
"V"
] |
mp-1205388 | mp-1205388 | Rb2Pd3S4 | # generated using pymatgen
data_Rb2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.74743506
_cell_length_b 14.04341968
_cell_length_c 6.30864523
_cell_angle_alpha 83.67202544
_cell_angle_beta 71.16637284
_cell_angle_gamma 25.16160171
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24976800
_cell_length_b 10.96067600
_cell_length_c 27.38267600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.47715522444504244,
0,
11.952816169458579
],
[
5.6159252424758535,
0,
3.481276184102298
],
[
5.615925241106186,
2.740169000388321,
10.502986022567882
],
[
6.570235689996271,
2.740169000388321,
6.321779004516634
],
[
3.046540233460448,
0,
... | [
[
6.093080466920896,
0,
1.390672675076674
],
[
3.0465402307211127,
5.4803380007766425,
0.6953363359853016
],
[
0,
0,
14.043419678484204
]
] | [
37,
37,
37,
37,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.950995 | 1.3424 | 0 | 70 | 70 | [
"Pd",
"Rb",
"S"
] |
mp-1208588 | mp-1208588 | Tb(GaCo2)4 | # generated using pymatgen
data_Tb(GaCo2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41375523
_cell_length_b 6.41375523
_cell_length_c 6.41375523
_cell_angle_alpha 98.53191204
_cell_angle_beta 98.53191204
_cell_angle_gamma 134.69071605
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(GaCo2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37057600
_cell_length_b 8.37057600
_cell_length_c 4.94084400
_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
],
[
3.775875445166581,
2.034784528423443,
3.7808798103112413
],
[
3.063561741535685,
3.8841065245917092,
5.487514227085071
],
[
5.34337413634389,
2.0347845284234434,
6.439060495900295
],
[
6.055687840709443,
3.88410652459171,
4.7... | [
[
4.5596247903510685,
0,
1.903092537937077
],
[
2.279812396351197,
5.918891053015153,
0.9515462694592361
],
[
0,
0,
6.41375523
]
] | [
65,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.183728 | 0 | 0.079843 | 139 | 139 | [
"Co",
"Ga",
"Tb"
] |
mp-756834 | mp-756834 | HoCrO3 | # generated using pymatgen
data_HoCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28969300
_cell_length_b 5.59749600
_cell_length_c 7.64300200
_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_HoCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28969300
_cell_length_b 5.59749600
_cell_length_c 7.64300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7474030678839996,
3.1819581736559996,
1.9107505000000005
],
[
5.187136432116,
0.38321017365599996,
1.9107505000000005
],
[
2.5422899321159997,
2.415537826344,
5.7322515
],
[
0.10255656788399967,
5.214285826344,
5.7322515
],
[
-1.713738889910028... | [
[
5.289693,
0,
3.23900280046108e-16
],
[
-3.427477779820056e-16,
5.597496,
3.427477779820056e-16
],
[
0,
0,
7.643002
]
] | [
67,
67,
67,
67,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.229782 | 2.3516 | 0 | 62 | 62 | [
"Cr",
"Ho",
"O"
] |
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