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-974729 | mp-974729 | Nd(Al2Cu)4 | # generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80986360
_cell_length_b 6.80986360
_cell_length_c 6.80986360
_cell_angle_alpha 98.37904047
_cell_angle_beta 98.37904047
_cell_angle_gamma 135.11768988
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90129600
_cell_length_b 8.90129600
_cell_length_c 5.19911800
_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
],
[
5.336929639094768,
4.901758604038381,
7.507581661515211
],
[
2.934229846419101,
1.3924081598383347,
6.515240640784978
],
[
3.241097858377669,
4.097880213289574,
5.772238291938736
],
[
0.8383980655863432,
2.1962865505871414,
4... | [
[
4.805399585856244,
0,
1.9846820416689983
],
[
2.402699792475334,
6.294166763876716,
0.9923410206474927
],
[
0,
0,
6.809863599999999
]
] | [
60,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.314759 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Nd"
] |
mp-1185360 | mp-1185360 | LiMnIr2 | # generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16442336
_cell_length_b 4.16442336
_cell_length_c 4.16442336
_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_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88938400
_cell_length_b 5.88938400
_cell_length_c 5.88938400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4043309479155655,
1.7001187174877765,
4.164423359999999
],
[
0,
0,
0
],
[
3.606496421873348,
2.550178076231665,
6.246635039999999
],
[
1.202165473957783,
0.850059358743889,
2.082211680000001
]
] | [
[
3.6064964218733486,
0,
2.0822116799999995
],
[
1.2021654739577823,
3.400237434975553,
2.0822116799999995
],
[
0,
0,
4.16442336
]
] | [
3,
25,
77,
77
] | [
1,
1,
1
] | -0.193761 | 0 | 0.018075 | 225 | 225 | [
"Ir",
"Li",
"Mn"
] |
mp-755297 | mp-755297 | Li2CoO2 | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5765099983663433,
0.9101986656446189,
1.831761595657001
],
[
-3.657278180980242e-16,
1.820397331289238,
3.292491404343001
],
[
0,
0,
0
],
[
1.5765099983663433,
0.9101986656446189,
3.909154258869001
],
[
-3.657278180980242e-16,
1.82039733128... | [
[
3.1530199967326866,
0,
8.93177871827547e-16
],
[
-1.5765099983663435,
2.7305959969338565,
1.9306682314854935e-16
],
[
0,
0,
5.124253
]
] | [
3,
3,
27,
8,
8
] | [
1,
1,
1
] | -1.742646 | 2.5515 | 0.039063 | 164 | 164 | [
"Co",
"Li",
"O"
] |
mp-1183051 | mp-1183051 | AcLa3 | # generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999695
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5644460000000011,
4.40982553823986,
-2.3474621845705742e-7
],
[
4.693338000000001,
2.2049127691199306,
3.8190207076268914
],
[
4.693338000000002,
5.533301356227844,
-1.9459174325764157
],
[
4.693338000000001,
2.1628739022638883,
-1.1513527275099198e-7
... | [
[
6.257784,
0,
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],
[
2.532498003515072e-15,
6.614738307359789,
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],
[
0,
0,
7.638041650000001
]
] | [
89,
89,
57,
57,
57,
57,
57,
57
] | [
1,
1,
1
] | 0.053216 | 0 | 0.053216 | 194 | 194 | [
"Ac",
"La"
] |
mp-30334 | mp-30334 | Th2Al7 | # generated using pymatgen
data_Th2Al7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55318700
_cell_length_b 5.86976500
_cell_length_c 11.49104000
_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_Th2Al7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55318700
_cell_length_b 5.86976500
_cell_length_c 11.49104000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.076968311609979e-16,
5.02507059791,
9.79872006608
],
[
-5.172261478886029e-17,
0.84469440209,
1.69231993392
],
[
-1.2798710818606882e-16,
2.09018809791,
7.43783993392
],
[
-2.314323377637894e-16,
3.77957690209,
4.0532000660800005
],
[
2.776593... | [
[
5.553187,
0,
3.4003463423083466e-16
],
[
-3.594194459498582e-16,
5.869765,
3.594194459498582e-16
],
[
0,
0,
11.49104
]
] | [
90,
90,
90,
90,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.339118 | 0 | 0.018139 | 55 | 55 | [
"Al",
"Th"
] |
mp-756017 | mp-756017 | Mn6OF11 | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91077504
_cell_length_b 4.91077504
_cell_length_c 9.97718600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.40454346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85924199
_cell_length_b 7.02948399
_cell_length_c 9.97718600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05364295305886644,
0.054974336850752384,
3.4290590563400016
],
[
0.05364295305886644,
0.054974336850752384,
6.548126943659999
],
[
4.7894515191291065,
4.9083226431254765,
9.977186
],
[
2.414723304442588,
2.474655192716825,
1.6822932402040018
],
[
... | [
[
4.91077504,
0,
3.0069824670343577e-16
],
[
-0.12037023031376573,
4.909299593744632,
3.0069824670343577e-16
],
[
0,
0,
9.977186
]
] | [
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.837734 | 0 | 0.033716 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-1245451 | mp-1245451 | Nb2ZnN4 | # generated using pymatgen
data_Nb2ZnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23499564
_cell_length_b 6.23499564
_cell_length_c 6.23499564
_cell_angle_alpha 90.07674534
_cell_angle_beta 119.95570095
_cell_angle_gamma 119.95570095
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2ZnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81958189
_cell_length_b 8.81958189
_cell_length_c 8.81958189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.152017399542822,
1.2730064171164643,
0.7804121511275507
],
[
0.45097351346364367,
1.2729860491767342,
-0.7804121514459609
],
[
0.4509663171339325,
1.2729962331465985,
2.337073181859724
],
[
1.3529421679885236,
3.8189886994397977,
0.7762488789677983
]... | [
[
5.4020733408904755,
0,
-3.1133220614643435
],
[
-3.5981648557680193,
5.091984932586397,
-0.008351517708134084
],
[
0,
0,
6.23499564
]
] | [
41,
41,
41,
41,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.765788 | 0.0018 | 0.051971 | 227 | 227 | [
"N",
"Nb",
"Zn"
] |
mp-1040425 | mp-1040425 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46803028
_cell_length_b 2.46803028
_cell_length_c 19.99829300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000749
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46803028
_cell_length_b 2.46803028
_cell_length_c 19.99829300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
[
1.2340150002955261,
0.71245900014921,
19.998293
],
[
7.377824277873665e-16,
1.42491800029842,
19.998293
]
] | [
[
2.468030000591052,
0,
6.991359984455385e-16
],
[
-1.2340150002955257,
2.1373770004476307,
1.5112326913003727e-16
],
[
0,
0,
19.998293
]
] | [
6,
6
] | [
1,
1,
1
] | 0.007596 | 0.0001 | 0.007596 | 191 | 191 | [
"C"
] |
mp-6504 | mp-6504 | BaMg(CO3)2 | # generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36716362
_cell_length_b 6.36716362
_cell_length_c 6.36716285
_cell_angle_alpha 47.12997841
_cell_angle_beta 47.12997841
_cell_angle_gamma 47.12997745
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09104389
_cell_length_b 5.09104389
_cell_length_c 16.94434245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.2779310298633444,
2.1334462239029666,
5.218924138539727
],
[
4.982474832978463,
3.2428510610098535,
7.678033084171016
],
[
1.573387226748226,
1.0240413867960807,
2.7598151929084374
],
[
1.3947258957549895,
2.606298978076372,
... | [
[
4.666487637314472,
0,
2.0353427135397273
],
[
1.8893744224122162,
4.266892447805933,
2.0353427135397273
],
[
0,
0,
6.36716285
]
] | [
56,
12,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.561117 | 4.132 | 0.005148 | 166 | 166 | [
"Ba",
"Mg",
"C",
"O"
] |
mp-1274955 | mp-1274955 | Li5Mn4O8 | # generated using pymatgen
data_Li5Mn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78325868
_cell_length_b 5.82931844
_cell_length_c 6.33912604
_cell_angle_alpha 64.17277614
_cell_angle_beta 63.31120794
_cell_angle_gamma 91.45436019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5Mn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78325868
_cell_length_b 5.82931844
_cell_length_c 6.33912604
_cell_angle_alpha 115.82722386
_cell_angle_beta 116.68879206
_cell_angle_gamma 91.45436019
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.444823549084871,
2.5216072547794735,
2.4706272606912534
],
[
0.13587980236394703,
0.92937696511909,
0.39773016377858533
],
[
3.589013488246392,
4.118171139125762,
0.8039573233864735
],
[
1.8631404815024855,
2.5226212856663963,
0.6013455114385772
],
... | [
[
5.167106049394167,
0,
-2.5975172827354887
],
[
-1.4422547957703808,
5.04492978568608,
-2.5395940692360197
],
[
0,
0,
6.33912604
]
] | [
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.059009 | 0 | 0.063168 | 2 | 2 | [
"Li",
"Mn",
"O"
] |
mp-644332 | mp-644332 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54043400
_cell_length_b 6.01211000
_cell_length_c 6.04495373
_cell_angle_alpha 89.97188741
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01211000
_cell_length_b 8.54043400
_cell_length_c 6.04495373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02811259
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
5.987614904130929,
3.047454246983333,
2.1351085000000003
],
[
0.02746109616448668,
2.997498755371869,
6.4053255
],
[
2.987933705462316,
0.04739243153846477,
2.1351085
],
[
3.0271422948330984,
5.997560570816736,
6.4053255
],
[
0,
0,
0
],... | [
[
6.01211,
0,
3.6813556338108965e-16
],
[
0.0029660002954146713,
6.044953002355201,
3.7014666182191767e-16
],
[
0,
0,
8.540434
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.019687 | 2.6922 | 0.001661 | 11 | 11 | [
"F",
"K",
"Mn"
] |
mp-568934 | mp-568934 | Ti4AlN3 | # generated using pymatgen
data_Ti4AlN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99490268
_cell_length_b 2.99490268
_cell_length_c 23.49606900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001504
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4AlN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99490268
_cell_length_b 2.99490268
_cell_length_c 23.49606900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4974509995850926,
0.8645539997602354,
13.016305312482002
],
[
2.5924070300923054e-16,
1.7291079995204712,
10.479763687518
],
[
0,
0,
8.118784690122
],
[
0,
0,
19.866819190121998
],
[
0,
0,
3.6292498098779995
],
[
2.5924070300923... | [
[
2.9949019991701844,
0,
8.4838668854711885e-16
],
[
-1.4974509995850918,
2.5936619992807066,
1.833848990409915e-16
],
[
0,
0,
23.496069
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.601892 | 0 | 0 | 194 | 194 | [
"Al",
"N",
"Ti"
] |
mp-5925 | mp-5925 | Nd2MgNi2 | # generated using pymatgen
data_Nd2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50670900
_cell_length_b 7.50670900
_cell_length_c 3.86877000
_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_Nd2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50670900
_cell_length_b 7.50670900
_cell_length_c 3.86877000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9343849999999998,
2.444206970527,
6.197561470527001
],
[
1.9343849999999996,
6.197561470527001,
5.062502029473001
],
[
1.934385,
1.3091475294730002,
2.4442069705270004
],
[
1.9343849999999998,
5.062502029473001,
1.3091475294730006
],
[
-2.29826... | [
[
3.86877,
0,
2.3689383985686527e-16
],
[
-4.596533574490315e-16,
7.506709,
4.596533574490315e-16
],
[
0,
0,
7.506709
]
] | [
60,
60,
60,
60,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.29975 | 0 | 0 | 127 | 127 | [
"Mg",
"Nd",
"Ni"
] |
mp-1246657 | mp-1246657 | Sr4MnN4 | # generated using pymatgen
data_Sr4MnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19700519
_cell_length_b 6.79585243
_cell_length_c 9.02116243
_cell_angle_alpha 74.61992203
_cell_angle_beta 95.73309393
_cell_angle_gamma 84.45631151
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr4MnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19700519
_cell_length_b 6.79585243
_cell_length_c 9.02116243
_cell_angle_alpha 105.38007797
_cell_angle_beta 95.73309393
_cell_angle_gamma 95.54368849
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0260509675681053,
3.415480681479075,
6.980239625823988
],
[
4.299190112947081,
3.082832052620516,
-0.3805257437889577
],
[
1.4072472390709176,
0.7620571343278589,
0.4702302109187254
],
[
3.9179938414442694,
5.736255599771733,
6.129483671116304
],
[... | [
[
6.166007999865315,
0,
-0.6190465818368505
],
[
-0.8407669193501273,
6.49831273409959,
-1.8024019661281199
],
[
0,
0,
9.02116243
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.780259 | 0 | 0.057274 | 2 | 2 | [
"Mn",
"N",
"Sr"
] |
mp-972400 | mp-972400 | TmBiPd2 | # generated using pymatgen
data_TmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88133347
_cell_length_b 4.88133347
_cell_length_c 4.88133347
_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_TmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90324800
_cell_length_b 6.90324800
_cell_length_c 6.90324800
_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
],
[
2.8182391929088313,
1.9927960443115356,
4.88133347
],
[
4.227358789363246,
2.9891940664673045,
7.322000205
],
[
1.4091195964544165,
0.9963980221557678,
2.440666735
]
] | [
[
4.227358789363246,
0,
2.4406667349999998
],
[
1.409119596454414,
3.985592088623073,
2.440666735
],
[
0,
0,
4.8813334699999995
]
] | [
69,
83,
46,
46
] | [
1,
1,
1
] | -0.742548 | 0 | 0.076281 | 225 | 225 | [
"Bi",
"Pd",
"Tm"
] |
mp-764021 | mp-764021 | NaMn2O4 | # generated using pymatgen
data_NaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22925640
_cell_length_b 6.22925640
_cell_length_c 6.22925640
_cell_angle_alpha 122.09074569
_cell_angle_beta 122.09074569
_cell_angle_gamma 86.41532955
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03137600
_cell_length_b 6.03137600
_cell_length_c 9.08072400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.5542305666932945,
1.2560327582567632,
0.1947374381266882
],
[
0.9693650532481046,
3.1400818956419076,
-1.3625766621600113
],
[
3.6081021744098143,
3.140081895641908,
-2.8225220430011015
],
[
0.9693650532481046,
3.14008189564190... | [
[
5.2774742423234215,
0,
-2.9198907616821783
],
[
-1.6155004601970855,
5.024131033027052,
-2.919890762446712
],
[
0,
0,
6.2292564
]
] | [
11,
11,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.92043 | 0 | 0.060474 | 141 | 141 | [
"Mn",
"Na",
"O"
] |
mp-983551 | mp-983551 | CePmTl2 | # generated using pymatgen
data_CePmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50928389
_cell_length_b 5.50928389
_cell_length_c 5.50928389
_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_CePmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79130400
_cell_length_b 7.79130400
_cell_length_c 7.79130400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1807865369335695,
2.249155729772601,
5.509283890000001
],
[
0,
0,
0
],
[
4.771179805400354,
3.3737335946589013,
8.263925835
],
[
1.5903932684667845,
1.124577864886301,
2.7546419450000004
]
] | [
[
4.771179805400353,
0,
2.7546419450000004
],
[
1.5903932684667843,
4.498311459545202,
2.7546419450000004
],
[
0,
0,
5.50928389
]
] | [
58,
61,
81,
81
] | [
1,
1,
1
] | -0.308866 | 0 | 0 | 225 | 225 | [
"Ce",
"Pm",
"Tl"
] |
mp-861599 | mp-861599 | PuSnAu2 | # generated using pymatgen
data_PuSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03553649
_cell_length_b 5.03553649
_cell_length_c 5.03553649
_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_PuSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12132400
_cell_length_b 7.12132400
_cell_length_c 7.12132400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9072683480156836,
2.0557491636109013,
5.03553649
],
[
0,
0,
0
],
[
4.360902522023525,
3.083623745416352,
7.553304735000001
],
[
1.4536341740078436,
1.0278745818054502,
2.517768245000002
]
] | [
[
4.360902522023525,
0,
2.5177682450000005
],
[
1.4536341740078418,
4.111498327221803,
2.5177682450000005
],
[
0,
0,
5.03553649
]
] | [
94,
50,
79,
79
] | [
1,
1,
1
] | -0.443941 | 0 | 0 | 225 | 225 | [
"Au",
"Pu",
"Sn"
] |
mp-557035 | mp-557035 | K3SO4F | # generated using pymatgen
data_K3SO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60991994
_cell_length_b 7.60991994
_cell_length_c 7.60991994
_cell_angle_alpha 121.90274322
_cell_angle_beta 121.90274322
_cell_angle_gamma 86.73478200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3SO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39002000
_cell_length_b 7.39002000
_cell_length_c 11.06430001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6346952323088675,
1.8868477767496452,
5.815801338875351
],
[
3.350578975206807,
4.608992478332436,
-1.5773958335752698
],
[
0.37518572503041664,
4.959509428971269,
3.6123509908115228
],
[
3.832743401300209,
4.258475527693602,
-5.382355803642377
],
... | [
[
6.46041402992037,
0,
-3.5882372029717877
],
[
-1.992975396311294,
6.145323304443247,
-3.588237201795239
],
[
0,
0,
7.60991994
]
] | [
19,
19,
19,
19,
19,
19,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.478023 | 5.3928 | 0.001981 | 140 | 140 | [
"F",
"K",
"O",
"S"
] |
mp-1112645 | mp-1112645 | Cs3YBr6 | # generated using pymatgen
data_Cs3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80736993
_cell_length_b 8.80736993
_cell_length_c 8.80736993
_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_Cs3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45550200
_cell_length_b 12.45550200
_cell_length_c 12.45550200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5424686999690573,
1.7977968587026663,
4.403684964999997
],
[
7.627406099907172,
5.393390576108,
13.211054895
],
[
5.084937399938115,
3.5955937174053343,
8.80736993
],
[
0,
0,
0
],
[
3.6862745187111368,
5.573601733224354,
6.3848147570542... | [
[
7.627406099907173,
0,
4.403684965000001
],
[
2.5424686999690556,
7.191187434810665,
4.403684965
],
[
0,
0,
8.807369929999998
]
] | [
55,
55,
55,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.162779 | 4.0622 | 0.030387 | 225 | 225 | [
"Br",
"Cs",
"Y"
] |
mp-1228086 | mp-1228086 | Ba2ZrWO6 | # generated using pymatgen
data_Ba2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94717815
_cell_length_b 5.94717815
_cell_length_c 5.94717815
_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_Ba2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41058000
_cell_length_b 8.41058000
_cell_length_c 8.41058000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.716802452910581,
1.2139626564107713,
2.9735890750000022
],
[
5.150407358731741,
3.641887969232309,
8.920767225
],
[
0,
0,
0
],
[
3.4336049058211606,
2.42792531282154,
5.947178150000002
],
[
5.132669355788269,
3.629345307066274,
5.947178... | [
[
5.150407358731741,
0,
2.9735890750000005
],
[
1.7168024529105805,
4.855850625643079,
2.9735890750000005
],
[
0,
0,
5.94717815
]
] | [
56,
56,
40,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.054235 | 0 | 0.076409 | 225 | 225 | [
"Ba",
"O",
"W",
"Zr"
] |
mp-1212840 | mp-1212840 | Er4OsBr4 | # generated using pymatgen
data_Er4OsBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81980586
_cell_length_b 8.81980586
_cell_length_c 6.53160967
_cell_angle_alpha 89.48758758
_cell_angle_beta 89.48758758
_cell_angle_gamma 89.36241173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er4OsBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54229599
_cell_length_b 12.40349599
_cell_length_c 6.53160967
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.72067140
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.47324527372366,
0.8727903619851858,
6.685540842217122
],
[
0.13610556061200843,
7.946124458817359,
2.2908231810406345
],
[
3.3509699078374853,
2.2015803526096094,
8.001223820733495
],
[
3.2583809264981825,
6.617334468192935,
0.9751402025242623
],
[... | [
[
6.5313484650735365,
0,
0.058413260643992465
],
[
0.07800236926213258,
8.818914820802545,
0.09814490261376463
],
[
0,
0,
8.81980586
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
76,
76,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.525144 | 0.7195 | 0 | 15 | 15 | [
"Br",
"Er",
"Os"
] |
mp-1183688 | mp-1183688 | CrGaRu2 | # generated using pymatgen
data_CrGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24669665
_cell_length_b 4.24669665
_cell_length_c 4.24669665
_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_CrGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00573600
_cell_length_b 6.00573600
_cell_length_c 6.00573600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.451831454044182,
1.7337066474811127,
4.24669665
],
[
0,
0,
0
],
[
3.6777471810662723,
2.60055997122167,
6.370044974999999
],
[
1.225915727022092,
0.8668533237405558,
2.123348325000001
]
] | [
[
3.6777471810662723,
0,
2.1233483250000003
],
[
1.2259157270220908,
3.4674132949622276,
2.1233483250000003
],
[
0,
0,
4.246696649999999
]
] | [
24,
31,
44,
44
] | [
1,
1,
1
] | -0.194209 | 0 | 0 | 225 | 225 | [
"Cr",
"Ga",
"Ru"
] |
mp-568336 | mp-568336 | Lu2Si5Ir3 | # generated using pymatgen
data_Lu2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10316065
_cell_length_b 8.10316065
_cell_length_c 8.10316065
_cell_angle_alpha 138.29432738
_cell_angle_beta 103.54383679
_cell_angle_gamma 91.10234890
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76894600
_cell_length_b 10.02836600
_cell_length_c 11.34883199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.123088930322701,
6.789332180666699,
5.382291937351165
],
[
3.6317725874473927,
0.7254882823168992,
6.672107076926044
],
[
2.222729103486607,
4.815414289654798,
2.268000291202064
],
[
5.532132414283486,
2.699406173328801,
9.786398723075145
],
[
... | [
[
5.391067404758374,
0,
2.053565230114178
],
[
2.363794113011719,
7.514820462983598,
1.8976731331086865
],
[
0,
0,
8.103160651054345
]
] | [
71,
71,
71,
71,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.905589 | 0 | 0 | 72 | 72 | [
"Ir",
"Lu",
"Si"
] |
mp-1111016 | mp-1111016 | Rb2HgRhF6 | # generated using pymatgen
data_Rb2HgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38515868
_cell_length_b 6.38515868
_cell_length_c 6.38515868
_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_Rb2HgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02997800
_cell_length_b 9.02997800
_cell_length_c 9.02997800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8432365413582399,
1.3033650577252471,
3.192579340000002
],
[
5.529709624074713,
3.910095173175743,
9.57773802
],
[
3.6864730827164767,
2.6067301154504956,
6.385158680000001
],
[
0,
0,
0
],
[
2.680703690978189,
4.02910282986652,
4.643114... | [
[
5.529709624074713,
0,
3.192579339999999
],
[
1.8432365413582377,
5.213460230900991,
3.1925793400000004
],
[
0,
0,
6.38515868
]
] | [
37,
37,
80,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.195258 | 0 | 0.076179 | 225 | 225 | [
"F",
"Hg",
"Rb",
"Rh"
] |
mp-1106050 | mp-1106050 | NaSr2IO6 | # generated using pymatgen
data_NaSr2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83983877
_cell_length_b 5.88145000
_cell_length_c 8.25143232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04152508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSr2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83983877
_cell_length_b 5.88145000
_cell_length_c 10.10544433
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26076181
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9199186181392007,
2.940725,
-0.0021162095440787946
],
[
0,
0,
4.12571616
],
[
2.9603770105121376,
0.2214248296,
6.190356390040798
],
[
5.7993788439054645,
3.1621498296,
6.1804434613269645
],
[
2.8794602257662634,
5.6600251704,
2.0568435... | [
[
5.8398372362784015,
0,
-0.004232419088157949
],
[
-3.6013494584226003e-16,
5.88145,
3.6013494584226003e-16
],
[
0,
0,
8.25143232
]
] | [
11,
11,
38,
38,
38,
38,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.22087 | 2.5536 | 0 | 14 | 14 | [
"I",
"Na",
"O",
"Sr"
] |
mp-1500 | mp-1500 | BaS | # generated using pymatgen
data_BaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56594546
_cell_length_b 4.56594546
_cell_length_c 4.56594546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaS... | # generated using pymatgen
data_BaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45722199
_cell_length_b 6.45722199
_cell_length_c 6.45722199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaS... | [
[
0,
0,
0
],
[
2.636149840436149,
1.8640394283962376,
4.56594546
]
] | [
[
3.9542247606542245,
0,
2.2829727300000004
],
[
1.318074920218075,
3.7280788567924734,
2.2829727300000004
],
[
0,
0,
4.56594546
]
] | [
56,
16
] | [
1,
1,
1
] | -2.330041 | 2.2091 | 0 | 225 | 225 | [
"Ba",
"S"
] |
mp-555425 | mp-555425 | K2Th(CuS2)2 | # generated using pymatgen
data_K2Th(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54229380
_cell_length_b 7.54229380
_cell_length_c 7.62235470
_cell_angle_alpha 70.81615430
_cell_angle_beta 70.81615430
_cell_angle_gamma 30.92760054
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Th(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53851200
_cell_length_b 4.02199600
_cell_length_c 7.62235470
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.93432532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.010998000209913,
4.945393041079808,
1.516943992850862
],
[
-5.105245403383312e-16,
1.8883185108851726,
3.627010167847518
],
[
0,
0,
0
],
[
-1.2100957955394898e-15,
4.361876079080624,
-1.4931786253029524
],
[
2.0109980002099133,
2.4718354728... | [
[
4.021996000419827,
0,
2.462762264048799e-16
],
[
-2.0109980002099155,
6.83371155196498,
-2.478400539301619
],
[
0,
0,
7.6223547
]
] | [
19,
19,
90,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.44578 | 1.1978 | 0.012697 | 12 | 12 | [
"Cu",
"K",
"S",
"Th"
] |
mp-1103059 | mp-1103059 | TmZnPd | # generated using pymatgen
data_TmZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03158900
_cell_length_b 7.03633900
_cell_length_c 8.21039000
_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_TmZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03158900
_cell_length_b 7.03633900
_cell_length_c 8.21039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0236917500000002,
3.162778089788,
1.5388323457500006
],
[
3.02369175,
6.6809475897879995,
2.5663626542500007
],
[
1.0078972499999999,
3.873560910212,
6.671557654250001
],
[
1.00789725,
0.355391410212,
5.64402734575
],
[
3.02369175,
6.121101... | [
[
4.031589,
0,
2.4686362821638393e-16
],
[
-4.308515017032844e-16,
7.036339,
4.308515017032844e-16
],
[
0,
0,
8.21039
]
] | [
69,
69,
69,
69,
30,
30,
30,
30,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.775027 | 0 | 0 | 62 | 62 | [
"Pd",
"Tm",
"Zn"
] |
mp-703260 | mp-703260 | PbWO4 | # generated using pymatgen
data_PbWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55795400
_cell_length_b 5.58789976
_cell_length_c 7.27813071
_cell_angle_alpha 112.00307834
_cell_angle_beta 112.42661122
_cell_angle_gamma 90.36399303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PbWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55795400
_cell_length_b 5.58789976
_cell_length_c 7.27813071
_cell_angle_alpha 112.00307834
_cell_angle_beta 112.42661122
_cell_angle_gamma 90.36399303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.434570729360685,
4.470463908030342,
-1.3536472804164035
],
[
1.7825560978457258,
0.6454819918925936,
4.438259357214836
],
[
0.2958008120431781,
1.9209572240090256,
0.757236086401918
],
[
3.960164115919034,
3.1482979462457785,
2.2832890427167274
],
... | [
[
5.137600072359204,
0,
-2.120358026987588
],
[
-0.9024371858741222,
5.1016968605913044,
-2.0935424514426426
],
[
0,
0,
7.27813071
]
] | [
82,
82,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.000067 | 3.656 | 0.054074 | 1 | 1 | [
"Pb",
"W",
"O"
] |
mp-1186671 | mp-1186671 | PmY3 | # generated using pymatgen
data_PmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23878516
_cell_length_b 6.23878516
_cell_length_c 6.23878516
_cell_angle_alpha 131.89429253
_cell_angle_beta 131.89429253
_cell_angle_gamma 70.39603166
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08559800
_cell_length_b 5.08559800
_cell_length_c 10.19623200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
3.251722405407489,
1.137732456075422,
1.0466086675833886
],
[
0.4671375267190843,
3.413197368226266,
1.0466086675591355
],
[
1.8594299660632867,
2.275464912150844,
-2.072783912428738
]
] | [
[
4.644014844751691,
0,
-2.0727839124044847
],
[
-0.925154912625118,
4.550929824301688,
-2.072783912452991
],
[
0,
0,
6.23878516
]
] | [
61,
39,
39,
39
] | [
1,
1,
1
] | 0.022815 | 0 | 0.022815 | 139 | 139 | [
"Pm",
"Y"
] |
mp-556360 | mp-556360 | ZrCoF6 | # generated using pymatgen
data_ZrCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73127779
_cell_length_b 5.73127779
_cell_length_c 5.73127741
_cell_angle_alpha 59.25765699
_cell_angle_beta 59.25765699
_cell_angle_gamma 59.25765564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66684996
_cell_length_b 5.66684996
_cell_length_c 14.11695179
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.296071347455205,
2.317756122923071,
5.667211674609296
],
[
0,
0,
0
],
[
3.817017241061021,
1.1619328640315485,
4.065398223344192
],
[
2.583999307982768,
3.753694115806584,
4.400659659044366
],
[
1.453428876518068,
1.4365452449877194,
5.... | [
[
4.925888447590169,
0,
2.801572969609296
],
[
1.6662542473202409,
4.635512245846142,
2.801572969609296
],
[
0,
0,
5.73127741
]
] | [
40,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.4093 | 0 | 0 | 148 | 148 | [
"Co",
"F",
"Zr"
] |
mp-558781 | mp-558781 | ScTaO4 | # generated using pymatgen
data_ScTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74907700
_cell_length_b 4.84802100
_cell_length_c 5.15524573
_cell_angle_alpha 88.51443765
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84802100
_cell_length_b 5.74907700
_cell_length_c 5.15524573
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.48556235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3905980000746463,
1.2883782493473879,
3.892671291315
],
[
2.3237730002239396,
3.865134748042164,
1.8564057086850003
],
[
-0.03341249992535332,
1.2883782493473879,
1.0190066510190003
],
[
-0.10023749977605997,
3.865134748042164,
4.730070348981
],
[
... | [
[
4.848020999999999,
0,
2.968556699924575e-16
],
[
-0.13364999970141328,
5.1535129973895515,
3.15667759103128e-16
],
[
0,
0,
5.749077
]
] | [
21,
21,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.653247 | 4.0277 | 0 | 13 | 13 | [
"Sc",
"Ta",
"O"
] |
mp-1103310 | mp-1103310 | NbPRu | # generated using pymatgen
data_NbPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75888700
_cell_length_b 6.36343600
_cell_length_c 7.20949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75888700
_cell_length_b 6.36343600
_cell_length_c 7.20949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.93972175,
0.15178067547200003,
5.961484256607
],
[
0.9397217499999998,
3.3334986754719997,
4.8527642433930005
],
[
2.8191652499999997,
6.211655324528,
1.2480147433930007
],
[
2.81916525,
3.0299373245280004,
2.3567347566070005
],
[
0.93972174999... | [
[
3.758887,
0,
2.3016544664532984e-16
],
[
-3.8964807644895184e-16,
6.363436,
3.8964807644895184e-16
],
[
0,
0,
7.209499
]
] | [
41,
41,
41,
41,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.838326 | 0 | 0 | 62 | 62 | [
"Nb",
"P",
"Ru"
] |
mp-569715 | mp-569715 | CuBi(PSe3)2 | # generated using pymatgen
data_CuBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61234050
_cell_length_b 6.61234050
_cell_length_c 14.73771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000504
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_CuBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61234050
_cell_length_b 6.61234050
_cell_length_c 14.73771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
3.6844275
],
[
0,
0,
11.0532825
],
[
3.306169998137357,
1.9088183322952177,
3.6844275000000013
],
[
-6.887949468671964e-16,
3.8176366645904363,
11.053282500000002
],
[
-6.887949468671964e-16,
3.8176366645904363,
2.5431834507300013
... | [
[
6.612339996274715,
0,
1.8731234726683947e-15
],
[
-3.3061699981373587,
5.7264549968856535,
4.048890814098705e-16
],
[
0,
0,
14.73771
]
] | [
29,
29,
83,
83,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.439957 | 0.6922 | 0.012584 | 163 | 163 | [
"Bi",
"Cu",
"P",
"Se"
] |
mp-27546 | mp-27546 | CaClF | # generated using pymatgen
data_CaClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91446200
_cell_length_b 3.91446200
_cell_length_c 6.92565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91446200
_cell_length_b 3.91446200
_cell_length_c 6.92565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.1984583396709866e-16,
1.957231,
5.57985930336
],
[
1.957231,
0,
1.3457926966400002
],
[
1.957231,
0,
4.464316833112
],
[
-1.1984583396709866e-16,
1.957231,
2.4613351668880004
],
[
1.9572309999999997,
1.957231,
2.3969166793419733e-16
... | [
[
3.914462,
0,
2.3969166793419733e-16
],
[
-2.3969166793419733e-16,
3.914462,
2.3969166793419733e-16
],
[
0,
0,
6.925652
]
] | [
20,
20,
17,
17,
9,
9
] | [
1,
1,
1
] | -3.505498 | 5.6751 | 0.008392 | 129 | 129 | [
"Ca",
"Cl",
"F"
] |
mp-1232397 | mp-1232397 | ZnCu2SiSe4 | # generated using pymatgen
data_ZnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85117012
_cell_length_b 6.85117012
_cell_length_c 6.85117012
_cell_angle_alpha 131.83448974
_cell_angle_beta 131.83448974
_cell_angle_gamma 70.49055828
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59131800
_cell_length_b 5.59131800
_cell_length_c 11.19055200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.5113298713212291,
3.751300710708252,
1.1440158945256513
],
[
3.5735320268586963,
1.2504335702360843,
1.1440158947650816
],
[
2.042430949089962,
2.5008671404721685,
-2.2815691653546337
],
[
4.002306490491344,
1.9468850549833352,... | [
[
5.104633104627429,
0,
-2.2815691651152026
],
[
-1.0197712064475042,
5.001734280944336,
-2.281569165594064
],
[
0,
0,
6.85117012
]
] | [
30,
29,
29,
14,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.632208 | 0.3022 | 0.005325 | 121 | 121 | [
"Cu",
"Se",
"Si",
"Zn"
] |
mp-752957 | mp-752957 | Li4CrSb(WO6)2 | # generated using pymatgen
data_Li4CrSb(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17304100
_cell_length_b 5.43705650
_cell_length_c 7.50392223
_cell_angle_alpha 93.92054845
_cell_angle_beta 90.03582551
_cell_angle_gamma 90.04248928
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4CrSb(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17304100
_cell_length_b 5.43705650
_cell_length_c 7.50392223
_cell_angle_alpha 93.92054845
_cell_angle_beta 90.03582551
_cell_angle_gamma 90.04248928
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.01657255743273622,
2.2809095481443733,
1.8426753873408288
],
[
2.5720525047868863,
5.081714114652531,
5.70408827603537
],
[
5.156359231790179,
2.345421118423475,
5.83740406146978
],
[
2.6114190306794423,
5.32478381748418,
1.46503483576115
],
[
... | [
[
5.173039988757279,
0,
0.003234563201249074
],
[
0.004264445285702297,
5.424331142613422,
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],
[
0,
0,
7.50392223
]
] | [
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3,
3,
3,
24,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.247669 | 1.5708 | 0.037212 | 1 | 1 | [
"Cr",
"Li",
"O",
"Sb",
"W"
] |
mp-1102721 | mp-1102721 | LaTa2CuClO7 | # generated using pymatgen
data_LaTa2CuClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91520000
_cell_length_b 3.91520000
_cell_length_c 11.76277700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LaTa2CuClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91520000
_cell_length_b 3.91520000
_cell_length_c 11.76277700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.9575999999999998,
1.9576,
9.519662477208
],
[
1.9575999999999998,
1.9576,
2.243114522792
],
[
1.9575999999999998,
1.9576,
5.8813885
],
[
0,
0,
5.8813885
],
[
1.9576,
0,
9.947745220569
],
[
-1.1986842... | [
[
3.9152,
0,
2.3973685740108587e-16
],
[
-2.3973685740108587e-16,
3.9152,
2.3973685740108587e-16
],
[
0,
0,
11.762777
]
] | [
57,
73,
73,
29,
17,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.973013 | 0 | 0.058872 | 123 | 123 | [
"Cl",
"Cu",
"La",
"O",
"Ta"
] |
mp-777409 | mp-777409 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64884000
_cell_length_b 5.70497975
_cell_length_c 7.95124372
_cell_angle_alpha 86.92211851
_cell_angle_beta 89.12974736
_cell_angle_gamma 88.68444698
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64884000
_cell_length_b 5.70497975
_cell_length_c 7.95124372
_cell_angle_alpha 86.92211851
_cell_angle_beta 89.12974736
_cell_angle_gamma 88.68444698
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.371493557100484,
2.8463531822012245,
0.2312560525548159
],
[
2.550872655095831,
4.615140637053652,
5.435823963371637
],
[
2.3490580728424573,
0.9722985916645898,
2.7709946344460206
],
[
0.04673296151497147,
1.9820042356028296,
5.649764475885925
],
... | [
[
4.648303769282729,
0,
0.07060746470430593
],
[
0.12634113622903256,
5.695349006341392,
0.3063193777294122
],
[
0,
0,
7.95124372
]
] | [
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25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.412688 | 0.0077 | 0.071264 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1228084 | mp-1228084 | Ba4Sc2Cu2O9 | # generated using pymatgen
data_Ba4Sc2Cu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06785037
_cell_length_b 9.03654763
_cell_length_c 5.92674329
_cell_angle_alpha 71.17727849
_cell_angle_beta 70.60539670
_cell_angle_gamma 38.21732481
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba4Sc2Cu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31379200
_cell_length_b 8.44902400
_cell_length_c 16.04735601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.26423243453416,
4.8806459950729275,
-0.9521342261003441
],
[
1.8856624129476027,
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],
[
2.971287960397758,
3.40080070839477,
4.291345255859318
],
[
0.5927179388112006,
0.6783979247563687,
6.164260167371869
],
[
... | [
[
5.609789274244611,
0,
-1.9122108446368025
],
[
-0.7528389008992508,
5.559043919829295,
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],
[
0,
0,
9.03654763
]
] | [
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56,
56,
56,
21,
21,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.809268 | 0.5087 | 0 | 69 | 69 | [
"Ba",
"Cu",
"O",
"Sc"
] |
mp-1208599 | mp-1208599 | SrLiTiF6 | # generated using pymatgen
data_SrLiTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33009553
_cell_length_b 5.33009553
_cell_length_c 10.53366200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999419
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLiTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33009553
_cell_length_b 5.33009553
_cell_length_c 10.53366200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
5.266831
],
[
0,
0,
0
],
[
2.6650479990394795,
1.5386659994850391,
2.6334155000000012
],
[
1.4310739260992409e-15,
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7.900246500000001
],
[
1.4310739260992409e-15,
3.0773319989700787,
2.633415500000001
],
[
... | [
[
5.330095998078959,
0,
1.5098933102657086e-15
],
[
-2.665047999039478,
4.615997998455118,
3.2637422149820576e-16
],
[
0,
0,
10.533662
]
] | [
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38,
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3,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.727986 | 0 | 0.018882 | 163 | 163 | [
"F",
"Li",
"Sr",
"Ti"
] |
mp-2672 | mp-2672 | K2O2 | # generated using pymatgen
data_K2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91158791
_cell_length_b 4.91158791
_cell_length_c 6.56506000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.95441067
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | # generated using pymatgen
data_K2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82656200
_cell_length_b 7.06348600
_cell_length_c 6.56506000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | [
[
2.7505056340888596,
4.462016607026,
1.6412650000000004
],
[
4.365616928769909,
2.901079501800662,
4.923795
],
[
1.993576074483653,
0.4467141321917744,
4.923795
],
[
0.37846477980260324,
2.0076512374171136,
1.6412649999999993
],
[
1.93076915788543... | [
[
4.91158791,
0,
3.007480206356169e-16
],
[
-0.16750620142748776,
4.908730739217776,
3.007480206356169e-16
],
[
0,
0,
6.56506
]
] | [
19,
19,
19,
19,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.295444 | 2.396 | 0 | 64 | 64 | [
"K",
"O"
] |
mp-1223791 | mp-1223791 | InGaAs2 | # generated using pymatgen
data_InGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31970283
_cell_length_b 7.31970283
_cell_length_c 7.31970248
_cell_angle_alpha 33.58018470
_cell_angle_beta 33.58018470
_cell_angle_gamma 33.58018273
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22883007
_cell_length_b 4.22883007
_cell_length_c 20.70153179
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.209038142295881,
1.3528659615130336,
7.318142895470469
],
[
5.153713744547186,
3.156253288199625,
4.878511045144306
],
[
5.860568027893373,
3.5891471714599983,
2.53583286737679
],
[
2.970155308713695,
1.8189916872099845,
4.795625003875552
]
] | [
[
4.048552938148737,
0,
1.221565991980301
],
[
1.8399856480289793,
3.6062769871489557,
1.221565991980301
],
[
0,
0,
7.31970248
]
] | [
49,
31,
33,
33
] | [
1,
1,
1
] | -0.258456 | 0.026 | 0.032134 | 160 | 160 | [
"As",
"Ga",
"In"
] |
mp-7248 | mp-7248 | U(Al2Cu)4 | # generated using pymatgen
data_U(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74375802
_cell_length_b 6.74375802
_cell_length_c 6.74375802
_cell_angle_alpha 98.12353431
_cell_angle_beta 98.12353431
_cell_angle_gamma 135.83893967
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83762800
_cell_length_b 8.83762800
_cell_length_c 5.07008400
_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
],
[
0.8121118380975134,
2.160392500551854,
4.741816432617938
],
[
3.88611406364267,
2.1603925005518536,
3.9078337962975622
],
[
3.161224788991864,
4.088754184681012,
5.694762537085529
],
[
6.23522701453702,
4.088754184681012,
4.8... | [
[
4.698225902191928,
0,
1.9058922090987553
],
[
2.349112950442606,
6.249146685232866,
0.9529461042843348
],
[
0,
0,
6.7437580200000005
]
] | [
92,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.210099 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"U"
] |
mp-1213080 | mp-1213080 | CsNbCl6 | # generated using pymatgen
data_CsNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14469056
_cell_length_b 7.14469056
_cell_length_c 12.85239121
_cell_angle_alpha 79.44541342
_cell_angle_beta 79.44541342
_cell_angle_gamma 55.47394662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64743801
_cell_length_b 6.65046800
_cell_length_c 12.85239121
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.94381368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7825539195216782,
1.3737493170896638e-15,
9.6392934075
],
[
5.867914084129904,
0,
3.2130978025000005
],
[
1.6626170009128969,
3.0934084562727415,
5.7718412434542214
],
[
4.987851002738688,
3.0934084562727415,
-0.6543543615457785
],
[
0.80789220... | [
[
6.650468003651582,
0,
4.072237176751899e-16
],
[
-3.3252340018257884,
6.186816912545483,
-1.308708723091558
],
[
0,
0,
12.85239121
]
] | [
55,
55,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.939538 | 2.3321 | 0 | 15 | 15 | [
"Cl",
"Cs",
"Nb"
] |
mp-978512 | mp-978512 | SmTmMg2 | # generated using pymatgen
data_SmTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37214053
_cell_length_b 5.37214053
_cell_length_c 5.37214053
_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_SmTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59735400
_cell_length_b 7.59735400
_cell_length_c 7.59735400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1016067811199974,
2.1931671875041308,
5.372140529999999
],
[
0,
0,
0
],
[
4.652410171679996,
3.2897507812561964,
8.058210795
],
[
1.550803390559999,
1.0965835937520658,
2.686070264999999
]
] | [
[
4.652410171679997,
0,
2.686070265
],
[
1.550803390559998,
4.3863343750082615,
2.686070265
],
[
0,
0,
5.372140529999999
]
] | [
62,
69,
12,
12
] | [
1,
1,
1
] | -0.080269 | 0 | 0 | 225 | 225 | [
"Mg",
"Sm",
"Tm"
] |
mp-1227509 | mp-1227509 | CeGa2Co3 | # generated using pymatgen
data_CeGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13889600
_cell_length_b 8.67311113
_cell_length_c 8.67311053
_cell_angle_alpha 59.98037402
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67182419
_cell_length_b 8.67182419
_cell_length_c 4.13889600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.069448,
2.5018845199203597,
4.338366482340939
],
[
2.069447999999999,
5.004940545036806,
0.0023912543581310255
],
[
4.138895999999999,
7.5096036349735265,
-4.333956366778078
],
[
4.138896,
3.8009936665965807,
-2.1936365089510446
],
[
4.138896,
... | [
[
4.138896,
0,
2.534342869201892e-16
],
[
-4.598333617219533e-16,
7.509648692865684,
-4.333982370672302
],
[
0,
0,
8.67311053
]
] | [
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58,
58,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.388795 | 0 | 0 | 189 | 189 | [
"Ce",
"Co",
"Ga"
] |
mp-1103554 | mp-1103554 | BaCa2Mg(SiO4)2 | # generated using pymatgen
data_BaCa2Mg(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48468291
_cell_length_b 5.48468291
_cell_length_c 6.89719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001103
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_BaCa2Mg(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48468291
_cell_length_b 5.48468291
_cell_length_c 6.89719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
0,
0,
3.4485995
],
[
2.742340997801231,
1.5832916652420546,
1.115070162330001
],
[
-4.990334810422053e-16,
3.166583330484109,
5.78212883767
],
[
0,
0,
0
],
[
2.742340997801231,
1.5832916652420546,
5.019284833872001
],
[
-4.9903348... | [
[
5.484681995602463,
0,
1.5536839593657648e-15
],
[
-2.7423409978012314,
4.749874995726163,
3.358399685034845e-16
],
[
0,
0,
6.897199
]
] | [
56,
20,
20,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.38407 | 4.9681 | 0.014985 | 147 | 147 | [
"Ba",
"Ca",
"Mg",
"O",
"Si"
] |
mp-601833 | mp-601833 | Fe13Ge3 | # generated using pymatgen
data_Fe13Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72946400
_cell_length_b 5.72946400
_cell_length_c 5.72946400
_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_Fe13Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72946400
_cell_length_b 5.72946400
_cell_length_c 5.72946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.308001169992,
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1.4214628300080006
],
[
4.308001169992,
4.308001169992,
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],
[
4.308001169992,
1.4214628300080001,
1.4214628300080006
],
[
1.4214628300080001,
1.4214628300080001,
4.308001169992
],
[
1.421462830008,... | [
[
5.729464,
0,
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],
[
-3.5082848742149956e-16,
5.729464,
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],
[
0,
0,
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]
] | [
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26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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32,
32
] | [
1,
1,
1
] | -0.078618 | 0 | 0.000055 | 221 | 221 | [
"Fe",
"Ge"
] |
mp-1187686 | mp-1187686 | TmLu3 | # generated using pymatgen
data_TmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04877010
_cell_length_b 7.04877010
_cell_length_c 5.50615300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04877010
_cell_length_b 7.04877010
_cell_length_c 5.50615300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3765382500000016,
4.069609276553268,
6.60561162029342e-8
],
[
4.129614750000001,
2.034804638276635,
3.5243850830280583
],
[
4.129614750000002,
5.088224339255997,
-1.7642929758999688
],
[
4.129614750000001,
2.032379151147809,
3.298868923918157e-8
],
... | [
[
5.506153,
0,
3.3715463235327983e-16
],
[
2.3371168039611883e-15,
6.104413914829902,
-3.5243849509158247
],
[
0,
0,
7.0487701
]
] | [
69,
69,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.00163 | 0 | 0.00163 | 194 | 194 | [
"Lu",
"Tm"
] |
mp-1106064 | mp-1106064 | Ho4Ga12Ni | # generated using pymatgen
data_Ho4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42157790
_cell_length_b 7.42157790
_cell_length_c 7.42157790
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ho4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56970000
_cell_length_b 8.56970000
_cell_length_c 8.56970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7492826870707203,
3.0298464901354274,
1.2369296497257913
],
[
-1.7492826870707205,
3.0298464901354274,
-1.2369296497257916
],
[
3.4985653741414406,
6.059692980270855,
-1.2369296505484173
],
[
3.498565374141441,
7.731935113500624e-17,
-1.236929650548416... | [
[
6.997130748282882,
0,
-2.4738593010968324
],
[
-3.4985653741414415,
6.059692980270855,
-2.4738592994515836
],
[
0,
0,
7.421577899999999
]
] | [
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.56216 | 0 | 0 | 229 | 229 | [
"Ga",
"Ho",
"Ni"
] |
mp-1189054 | mp-1189054 | Sr3(GaAs2)2 | # generated using pymatgen
data_Sr3(GaAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65155576
_cell_length_b 8.65155576
_cell_length_c 6.89241689
_cell_angle_alpha 89.71302230
_cell_angle_beta 89.71302230
_cell_angle_gamma 75.82224824
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3(GaAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.65154601
_cell_length_b 10.63169600
_cell_length_c 6.89241689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.36374047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.27548769807468515,
8.354242120406214,
4.280787058844127
],
[
3.2277821952531958,
6.284996988563826,
1.6385965627256267
],
[
6.649562491645939,
0.03372802796660755,
6.524324216121467
],
[
3.697267994467428,
2.102973159808995,
9.166514712239968
],
[
... | [
[
6.892330434690318,
0,
0.03452194372931396
],
[
0.03271975503030586,
8.38797014837282,
2.119033571236279
],
[
0,
0,
8.65155576
]
] | [
38,
38,
38,
38,
38,
38,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.871311 | 0.7284 | 0 | 15 | 15 | [
"As",
"Ga",
"Sr"
] |
mp-625402 | mp-625402 | Sm(HO)3 | # generated using pymatgen
data_Sm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38657818
_cell_length_b 6.38657818
_cell_length_c 3.69143700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000187
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38657818
_cell_length_b 6.38657818
_cell_length_c 3.69143700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7685777500000013,
3.6872925619426056,
1.2034459204083094e-7
],
[
0.9228592500000007,
1.8436462809713028,
3.1932891501722955
],
[
2.7685777500000004,
0.7702827907749331,
5.0739703381175465
],
[
2.7685777500000004,
0.7516103412412568,
1.3233884355213217
... | [
[
3.691437,
0,
2.260353253152054e-16
],
[
2.1175579329659427e-15,
5.5309388429139075,
-3.1932889094831114
],
[
0,
0,
6.38657818
]
] | [
62,
62,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.224624 | 3.7509 | 0 | 176 | 176 | [
"H",
"O",
"Sm"
] |
mp-1111951 | mp-1111951 | Cs2NaNiF6 | # generated using pymatgen
data_Cs2NaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20867200
_cell_length_b 6.20867141
_cell_length_c 6.20867156
_cell_angle_alpha 59.99999869
_cell_angle_beta 59.99999765
_cell_angle_gamma 59.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2NaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78038751
_cell_length_b 8.78038751
_cell_length_c 8.78038751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.376867503392287,
3.8020192503499803,
9.31300652775825
],
[
1.7922891677974295,
1.2673397501166612,
3.1043355092527523
],
[
3.584578335594858,
2.53467950023332,
6.2086710185055
],
[
0,
0,
0
],
[
2.5792188181721127,
3.956472480376198,
7.9... | [
[
5.376867504809788,
0,
3.104335116103279
],
[
1.7922891663799287,
5.0693590004666405,
3.104335508701105
],
[
0,
0,
6.2086714122066144
]
] | [
55,
55,
11,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.579723 | 0 | 0.028488 | 225 | 225 | [
"Cs",
"F",
"Na",
"Ni"
] |
mp-35493 | mp-35493 | Zn2SnO4 | # generated using pymatgen
data_Zn2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21658743
_cell_length_b 6.21658743
_cell_length_c 6.21658743
_cell_angle_alpha 121.25358852
_cell_angle_beta 118.79176487
_cell_angle_gamma 89.97395798
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zn2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09842600
_cell_length_b 6.32977000
_cell_length_c 8.79358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8559650953475708,
3.125628714534628,
2.919175416234752
],
[
5.272271508520131,
2.0116423153338325,
9.282748084913205
],
[
1.813804211782071,
5.137271029868461,
6.102374529116215
],
[
4.471020407824887,
5.13727102986846,
7.5980021576630685
],
[
... | [
[
5.314432392085632,
0,
2.991255257093708
],
[
1.8138042117820707,
5.137271029868461,
2.994080814178179
],
[
0,
0,
6.216587429876071
]
] | [
30,
30,
30,
30,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.909594 | 0.8438 | 0.016982 | 74 | 74 | [
"O",
"Sn",
"Zn"
] |
mp-1189139 | mp-1189139 | Th2Fe7 | # generated using pymatgen
data_Th2Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12238565
_cell_length_b 5.12238600
_cell_length_c 12.67915608
_cell_angle_alpha 78.34604597
_cell_angle_beta 78.34604757
_cell_angle_gamma 59.99999774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12238565
_cell_length_b 5.12238565
_cell_length_c 36.98827500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3778898875445822,
0.22436346038866906,
10.846968343397087
],
[
7.040588832975712,
4.180188265963825,
3.9016342752182642
],
[
1.101087704093225,
0.6537455899838692,
7.340615138128064
],
[
6.317391016427069,
3.750806136368626,
7.407987480487286
],
[
... | [
[
5.016790395345855,
0,
1.0347233747053262
],
[
2.40168832517444,
4.404551726352495,
1.0347231639100238
],
[
0,
0,
12.67915608
]
] | [
90,
90,
90,
90,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.060955 | 0 | 0.001734 | 166 | 166 | [
"Fe",
"Th"
] |
mp-1221432 | mp-1221432 | Na2(CrSe2)3 | # generated using pymatgen
data_Na2(CrSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34063551
_cell_length_b 6.34063551
_cell_length_c 7.41172496
_cell_angle_alpha 81.78389648
_cell_angle_beta 81.78389648
_cell_angle_gamma 120.00504499
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na2(CrSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34015200
_cell_length_b 10.98258200
_cell_length_c 7.41172496
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.60882828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.037815811479587,
3.6618454371110984,
4.611984401829295
],
[
6.0756316229591745,
1.829445561276983,
5.518106323658589
],
[
0,
0,
0
],
[
3.037815811479587,
1.8355189291212002,
0.906121921829295
],
[
6.0756316229591745,
3.6557720692668814,
... | [
[
6.075631622959174,
0,
1.8122438436585897
],
[
3.037815811479588,
5.491290998388081,
0.9061219218292949
],
[
0,
0,
7.41172496
]
] | [
11,
11,
24,
24,
24,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.977749 | 0 | 0 | 12 | 12 | [
"Cr",
"Na",
"Se"
] |
mp-1278956 | mp-1278956 | VReO4 | # generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81241006
_cell_length_b 4.81241232
_cell_length_c 5.69031800
_cell_angle_alpha 89.99845787
_cell_angle_beta 90.00147670
_cell_angle_gamma 91.87934908
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69324934
_cell_length_b 6.91647447
_cell_length_c 5.69031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.4851075854977664,
2.4049011144041463,
4.268015733665514
],
[
2.4851125557328184,
2.4049059242256146,
1.4223502951099551
],
[
0.000014910705155155057,
0.000014429464404320638,
5.540759371245324
],
[
4.970230081700689,
4.809816658272696,
2.99409988905635... | [
[
4.812412318256871,
0,
-0.00012952726140017922
],
[
0.15782273367887006,
4.809821468094165,
-0.00012403157780735018
],
[
0,
0,
5.690318
]
] | [
23,
23,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.192478 | 0 | 0.049909 | 65 | 65 | [
"O",
"Re",
"V"
] |
mp-4454 | mp-4454 | CeCo3B2 | # generated using pymatgen
data_CeCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03868233
_cell_length_b 5.03868233
_cell_length_c 3.02136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03868233
_cell_length_b 5.03868233
_cell_length_c 3.02136900
_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
],
[
1.5106845000000009,
2.1818133531739745,
1.259670749670443
],
[
1.5106845000000009,
2.1818133531739745,
3.7790119146704435
],
[
1.5106845000000018,
4.363626706347949,
3.343408865319475e-7
],
[
3.0213690000000013,
2.909084470898633... | [
[
3.021369,
0,
1.8500549374465196e-16
],
[
1.6706444621725457e-15,
4.363626706347949,
-2.519340830659114
],
[
0,
0,
5.038682330000001
]
] | [
58,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.490704 | 0 | 0 | 191 | 191 | [
"Ce",
"Co",
"B"
] |
mp-758524 | mp-758524 | Li2NiO2F | # generated using pymatgen
data_Li2NiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89996804
_cell_length_b 2.89996804
_cell_length_c 14.30778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2NiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89996804
_cell_length_b 2.89996804
_cell_length_c 14.30778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4499840018093042,
0.837148667768457,
4.769261666666668
],
[
1.4499840018093042,
0.837148667768457,
11.923192320760002
],
[
-3.3305506634777175e-17,
1.674297335536914,
9.577888819130003
],
[
0,
0,
14.267980742130002
],
[
-3.3305506634777175e-17,... | [
[
2.8999680036186084,
0,
8.214940763217891e-16
],
[
-1.4499840018093042,
2.5114460033053705,
1.7757182889078119e-16
],
[
0,
0,
14.307785
]
] | [
3,
3,
3,
3,
28,
28,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.041925 | 0 | 0.011975 | 164 | 164 | [
"F",
"Li",
"Ni",
"O"
] |
mp-510670 | mp-510670 | FeHO2 | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06009100
_cell_length_b 4.48451200
_cell_length_c 5.04316300
_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_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06009100
_cell_length_b 4.48451200
_cell_length_c 5.04316300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
-1.9854061401442808e-16,
3.2424142888,
0.051566341675000196
],
[
1.5300455,
1.2420977112,
2.5731478416750004
],
[
-2.234850203310432e-16,
3.6497873588799994,
2.478941556835
],
[
1.5300455,
0.8347246411199999,
5.000523056835
],
[
-2.73060517600917... | [
[
3.060091,
0,
1.8737653241248117e-16
],
[
-2.7459716332689473e-16,
4.484512,
2.7459716332689473e-16
],
[
0,
0,
5.043163
]
] | [
26,
26,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.498978 | 1.8729 | 0.050755 | 31 | 31 | [
"Fe",
"H",
"O"
] |
mp-3128 | mp-3128 | ErCoSi2 | # generated using pymatgen
data_ErCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36162448
_cell_length_b 8.36162448
_cell_length_c 3.96470000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.33961446
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99761200
_cell_length_b 16.23841600
_cell_length_c 3.96470000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9735250000000004,
3.464403481687093,
5.710883037902081
],
[
0.9911750000000006,
0.41731153645545177,
1.6951315760763388
],
[
0.9911750000000007,
1.2481926360888622,
5.070194724142418
],
[
2.9735250000000004,
2.6335223820536817,
2.3358198898360008
],
... | [
[
3.9647,
0,
2.4276785822897555e-16
],
[
6.242273840264979e-16,
3.8817150181425433,
-0.9556098660215806
],
[
0,
0,
8.36162448
]
] | [
68,
68,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.734639 | 0 | 0.007423 | 63 | 63 | [
"Er",
"Co",
"Si"
] |
mp-1220607 | mp-1220607 | Nd(Fe5W)2 | # generated using pymatgen
data_Nd(Fe5W)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69385800
_cell_length_b 6.58304446
_cell_length_c 6.58304446
_cell_angle_alpha 96.64734187
_cell_angle_beta 110.88609006
_cell_angle_gamma 69.11390994
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(Fe5W)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69385800
_cell_length_b 8.64139600
_cell_length_c 8.75442000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.8672346890573848,
4.758396482457384,
3.0314202340883094
],
[
2.682417831343744,
1.3915638168433833,
6.136410560706242
],
[
4.868632663248683,
4.7332062450714485,
6.990151066528047
],
[
1.681019857152446,
1.416754054229319,
... | [
[
4.385429536793967,
0,
1.673412890466382
],
[
2.164222983607161,
6.1499602993007665,
0.9113734451845891
],
[
0,
0,
6.583044459143579
]
] | [
60,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74,
74
] | [
1,
1,
1
] | 0.03529 | 0 | 0.046018 | 71 | 71 | [
"Fe",
"Nd",
"W"
] |
mp-1105187 | mp-1105187 | CuPS3 | # generated using pymatgen
data_CuPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31422200
_cell_length_b 5.31422200
_cell_length_c 15.17665700
_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_CuPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31422200
_cell_length_b 5.31422200
_cell_length_c 15.17665700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6270112405646115e-16,
2.657111,
3.79416425
],
[
2.657111,
0,
11.38249275
],
[
-1.6270112405646115e-16,
2.657111,
11.38249275
],
[
2.657111,
0,
3.79416425
],
[
2.657111,
2.657111,
6.155303016089001
],
[
0,
0,
13.74363151... | [
[
5.314222,
0,
3.254022481129223e-16
],
[
-3.254022481129223e-16,
5.314222,
3.254022481129223e-16
],
[
0,
0,
15.176657
]
] | [
29,
29,
29,
29,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.523828 | 1.1644 | 0 | 136 | 136 | [
"Cu",
"P",
"S"
] |
mp-1106073 | mp-1106073 | BiH(SeO3)2 | # generated using pymatgen
data_BiH(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62245001
_cell_length_b 4.62245001
_cell_length_c 16.45451005
_cell_angle_alpha 89.87526837
_cell_angle_beta 89.87526837
_cell_angle_gamma 103.63948624
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BiH(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71462000
_cell_length_b 7.26713800
_cell_length_c 16.45451005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20178646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9555962767101839,
4.484594477328856,
1.4721841873764028
],
[
4.132770221602164,
1.986192882272324,
9.699439212376403
],
[
0.9810980025908896,
0.7882286782807091,
14.383733320016535
],
[
0.5346381700492074,
1.1393067045701177,
6.156478295016535
],
[... | [
[
4.622439056573795,
0,
0.010062962295436177
],
[
-1.0900532029320846,
4.492073780172844,
0.010062962295436177
],
[
0,
0,
16.45451005
]
] | [
83,
83,
1,
1,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.340758 | 3.659 | 0.042604 | 9 | 9 | [
"Bi",
"H",
"O",
"Se"
] |
mvc-16742 | mvc-16742 | Li(MnS2)2 | # generated using pymatgen
data_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97568335
_cell_length_b 6.97568335
_cell_length_c 6.97568335
_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_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86510600
_cell_length_b 9.86510600
_cell_length_c 9.86510600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.041118989856134,
4.271716203682098,
10.463525025
],
[
0,
0,
0
],
[
3.020559494928068,
2.135858101841049,
8.7196041875
],
[
4.027412659904089,
4.983668904295782,
6.975683350000001
],
[
6.041118989856134,
2.13585810184105,
6.9756833500000... | [
[
6.041118989856134,
0,
3.4878416750000003
],
[
2.0137063299520435,
5.695621604909465,
3.487841675
],
[
0,
0,
6.975683349999998
]
] | [
3,
3,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.025816 | 0 | 0 | 227 | 227 | [
"Li",
"Mn",
"S"
] |
mp-540701 | mp-540701 | V3As2 | # generated using pymatgen
data_V3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43930300
_cell_length_b 9.43930300
_cell_length_c 3.29671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43930300
_cell_length_b 9.43930300
_cell_length_c 3.29671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.648357,
1.68434922732,
1.2492728734440002
],
[
1.6483569999999999,
1.249272873444,
7.75495377268
],
[
1.6483569999999996,
8.190030126556,
1.6843492273200007
],
[
1.6483569999999994,
7.7549537726799995,
8.190030126556
],
[
-1.646024779513156e-16... | [
[
3.296714,
0,
2.0186551239021337e-16
],
[
-5.779906102566005e-16,
9.439303,
5.779906102566005e-16
],
[
0,
0,
9.439303
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.474602 | 0 | 0.004894 | 83 | 83 | [
"As",
"V"
] |
mp-7785 | mp-7785 | CsCu4S3 | # generated using pymatgen
data_CsCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96938200
_cell_length_b 3.96938200
_cell_length_c 9.68938700
_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_CsCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96938200
_cell_length_b 3.96938200
_cell_length_c 9.68938700
_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,
4.8446935
],
[
1.984691,
0,
1.446654547261
],
[
1.984691,
0,
8.242732452739
],
[
-1.2152727402232797e-16,
1.984691,
8.242732452739
],
[
-1.2152727402232797e-16,
1.984691,
1.446654547261
],
[
1.9846909999999998,
1.984691,... | [
[
3.969382,
0,
2.4305454804465594e-16
],
[
-2.4305454804465594e-16,
3.969382,
2.4305454804465594e-16
],
[
0,
0,
9.689387
]
] | [
55,
29,
29,
29,
29,
16,
16,
16
] | [
1,
1,
1
] | -0.58943 | 0 | 0.053571 | 123 | 123 | [
"Cs",
"Cu",
"S"
] |
mp-774702 | mp-774702 | Li3BiO4 | # generated using pymatgen
data_Li3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31172200
_cell_length_b 5.32241900
_cell_length_c 5.39633597
_cell_angle_alpha 70.97539633
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32241900
_cell_length_b 6.31172200
_cell_length_c 5.39633597
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02460367
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3192995002686463,
3.8261857505835444,
2.4407113387900004
],
[
-0.43976650008954876,
1.2753952501945147,
3.8710106612099997
],
[
1.3419099997313537,
3.8261857505835444,
0.9941088384440006
],
[
1.341909999731354,
3.8261857505835435,
3.6520696484740003
... | [
[
5.322419,
0,
3.2590416960355284e-16
],
[
-1.759066000358195,
5.101581000778059,
3.3043027863921136e-16
],
[
0,
0,
6.311722
]
] | [
3,
3,
3,
3,
3,
3,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.884712 | 1.3761 | 0 | 13 | 13 | [
"Bi",
"Li",
"O"
] |
mp-753551 | mp-753551 | MnCo3O8 | # generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71932183
_cell_length_b 5.71932183
_cell_length_c 5.71932209
_cell_angle_alpha 58.97694543
_cell_angle_beta 58.97694543
_cell_angle_gamma 58.97693916
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63065434
_cell_length_b 5.63065434
_cell_length_c 14.11676238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.284071407143349,
2.304531242483352,
5.6313422434409
],
[
0.8334564144566554,
2.304531242483352,
1.3858405992204499
],
[
3.284071407143349,
2.304531242483352,
2.7716811984409
],
[
4.117527821600005,
4.609062484966704,
4.157521797661349
],
[
1.71... | [
[
4.901229985373388,
0,
2.7716811984409
],
[
1.6669128289133108,
4.609062484966704,
2.7716811984408998
],
[
0,
0,
5.71932209
]
] | [
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.192148 | 0 | 0.069909 | 166 | 166 | [
"Co",
"Mn",
"O"
] |
mp-9036 | mp-9036 | KSmTe2 | # generated using pymatgen
data_KSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67581891
_cell_length_b 8.67581891
_cell_length_c 8.67581893
_cell_angle_alpha 30.57954450
_cell_angle_beta 30.57954450
_cell_angle_gamma 30.57954523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57564195
_cell_length_b 4.57564195
_cell_length_c 24.79151080
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.2277992621223897,
1.9564765374236772,
5.544510209188257
],
[
1.5324170664881773,
0.9288489750011155,
3.07031423501122
],
[
4.923181457756602,
2.9841040998462387,
8.018706183365293
]
] | [
[
4.413684792987909,
0,
1.2066007441882571
],
[
2.0419137312568707,
3.9129530748473544,
1.2066007441882571
],
[
0,
0,
8.67581893
]
] | [
19,
62,
52,
52
] | [
1,
1,
1
] | -1.617446 | 1.3181 | 0 | 166 | 166 | [
"K",
"Sm",
"Te"
] |
mp-20506 | mp-20506 | NbNiTe2 | # generated using pymatgen
data_NbNiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30633600
_cell_length_b 7.48112900
_cell_length_c 8.02431700
_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_NbNiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30633600
_cell_length_b 7.48112900
_cell_length_c 8.02431700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.153168,
0,
6.369454080773
],
[
0,
0,
5.667021419227001
],
[
0,
0,
2.357295580773
],
[
3.153168,
0,
1.6548629192270001
],
[
5.397378566976,
6.60262002153,
7.347879930593315e-16
],
[
4.062125433024,
6.60262002153,
4.012158... | [
[
6.306336,
0,
3.8615170983738615e-16
],
[
-4.58087034192922e-16,
7.481129,
4.58087034192922e-16
],
[
0,
0,
8.024317
]
] | [
41,
41,
41,
41,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.655147 | 0 | 0 | 53 | 53 | [
"Nb",
"Ni",
"Te"
] |
mp-1018024 | mp-1018024 | MnFeCoGe | # generated using pymatgen
data_MnFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04421662
_cell_length_b 4.04421662
_cell_length_c 4.04421662
_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_MnFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71938599
_cell_length_b 5.71938599
_cell_length_c 5.71938599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3349295542181583,
1.651044521380543,
4.04421662
],
[
3.5023943313272383,
2.4765667820708135,
6.06632493
],
[
1.1674647771090794,
0.8255222606902709,
2.02210831
],
[
0,
0,
0
]
] | [
[
3.5023943313272388,
0,
2.02210831
],
[
1.1674647771090794,
3.302089042761085,
2.0221083100000006
],
[
0,
0,
4.04421662
]
] | [
25,
26,
27,
32
] | [
1,
1,
1
] | -0.179276 | 0 | 0.006828 | 216 | 216 | [
"Mn",
"Fe",
"Co",
"Ge"
] |
mp-22486 | mp-22486 | Tb(MnGe)2 | # generated using pymatgen
data_Tb(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11109398
_cell_length_b 6.11109398
_cell_length_c 6.11109398
_cell_angle_alpha 142.30770003
_cell_angle_beta 142.30770003
_cell_angle_gamma 54.36557367
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94811000
_cell_length_b 3.94811000
_cell_length_c 10.87229200
_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
],
[
2.6935091962960174,
0.9277512440916885,
1.7801965673833853
],
[
0.6076288533795625,
2.783253732275066,
1.7801965674765188
],
[
2.045365328750691,
2.299316417326982,
-0.11869859255549223
],
[
1.2557727209248888,
1.4116885590397716... | [
[
3.7364493677542443,
0,
-1.2753504226631815
],
[
-0.43531131807866474,
3.711004976366755,
-1.275350422476914
],
[
0,
0,
6.11109398
]
] | [
65,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.487161 | 0 | 0 | 139 | 139 | [
"Ge",
"Mn",
"Tb"
] |
mp-861605 | mp-861605 | AcH3 | # generated using pymatgen
data_AcH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10537712
_cell_length_b 4.10537712
_cell_length_c 4.10537712
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | # generated using pymatgen
data_AcH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80588000
_cell_length_b 5.80588000
_cell_length_c 5.80588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | [
[
0,
0,
0
],
[
3.5553608780353954,
2.514019786424186,
6.15806568
],
[
1.1851202926784652,
0.8380065954747283,
2.05268856
],
[
2.37024058535693,
1.6760131909494578,
4.10537712
]
] | [
[
3.555360878035396,
0,
2.0526885600000004
],
[
1.1851202926784654,
3.3520263818989147,
2.0526885600000004
],
[
0,
0,
4.10537712
]
] | [
89,
1,
1,
1
] | [
1,
1,
1
] | -0.670305 | 0.6846 | 0 | 225 | 225 | [
"Ac",
"H"
] |
mp-1216098 | mp-1216098 | Y4MgS7 | # generated using pymatgen
data_Y4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59003545
_cell_length_b 6.59003545
_cell_length_c 11.49926971
_cell_angle_alpha 75.75579041
_cell_angle_beta 75.75579041
_cell_angle_gamma 33.61253710
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.61712199
_cell_length_b 3.81084000
_cell_length_c 11.49926971
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.89413089
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.681435956542538e-16,
3.7502434124349557,
1.352206005634693
],
[
1.9054199991473528,
2.356375793916444,
8.592113372177074
],
[
4.2350049337423744e-16,
0.0025239959500789272,
0.059952843359040095
],
[
1.9054199991473537,
4.711495686466422,
5.277756947594... | [
[
3.8108399982947048,
0,
2.3334665029871574e-16
],
[
-1.9054199991473513,
6.096608575071133,
-1.6215134108218638
],
[
0,
0,
11.49926971
]
] | [
39,
39,
39,
39,
12,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.237886 | 1.064 | 0.02173 | 8 | 8 | [
"Mg",
"S",
"Y"
] |
mp-1219298 | mp-1219298 | ScMn2O4 | # generated using pymatgen
data_ScMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01204281
_cell_length_b 6.29565855
_cell_length_c 6.23767700
_cell_angle_alpha 60.30404723
_cell_angle_beta 89.99994389
_cell_angle_gamma 61.52837589
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01204281
_cell_length_b 6.23767700
_cell_length_c 9.14338822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9344801527335483,
3.220604120160915,
1.7156781309210132
],
[
1.7724375929497478,
0.6442444912730454,
3.2609539311056164
],
[
3.525506911643331,
1.2647448723004964,
0.19680681353466
],
[
0.019138195841002216,
0.0233628029196024,
0.028364828929451195
]... | [
[
5.284906186369665,
0,
-2.8660818813398086
],
[
-1.6758148557216188,
5.15280170260298,
-3.090128401753485
],
[
0,
0,
6.29565855
]
] | [
21,
21,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.694597 | 0 | 0.030755 | 74 | 74 | [
"Mn",
"O",
"Sc"
] |
mp-754243 | mp-754243 | Cr4OF11 | # generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09894800
_cell_length_b 5.32814174
_cell_length_c 8.74449812
_cell_angle_alpha 74.73789697
_cell_angle_beta 90.00000000
_cell_angle_gamma 61.41303176
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35719546
_cell_length_b 5.09894800
_cell_length_c 8.74449812
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.44443362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5399746604936593,
2.1717306975967596,
1.5654314828205123
],
[
2.5399797588410586,
0.05997944170384227,
4.291665390228012
],
[
0.006274256152178387,
2.24387295955979,
5.843026363144499
],
[
2.5557533557279792,
4.451257458342016,
-1.3884829239989256
],... | [
[
5.098948,
0,
3.122205173609399e-16
],
[
-2.549473998730562,
4.4634202786012045,
-1.4025534339029513
],
[
0,
0,
8.74449812
]
] | [
24,
24,
24,
24,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.882269 | 0.9706 | 0.035821 | 5 | 5 | [
"Cr",
"F",
"O"
] |
mp-979426 | mp-979426 | YHoRu2 | # generated using pymatgen
data_YHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81186165
_cell_length_b 4.81186165
_cell_length_c 4.81186165
_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_YHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80500001
_cell_length_b 6.80500001
_cell_length_c 6.80500001
_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
],
[
2.778129618930738,
1.9644342925611218,
4.81186165
],
[
4.1671944283961055,
2.9466514388416836,
7.2177924749999995
],
[
1.38906480946537,
0.9822171462805609,
2.405930825000001
]
] | [
[
4.1671944283961055,
0,
2.4059308249999996
],
[
1.3890648094653673,
3.9288685851222453,
2.405930825
],
[
0,
0,
4.811861649999999
]
] | [
39,
67,
44,
44
] | [
1,
1,
1
] | -0.315849 | 0 | 0.027473 | 225 | 225 | [
"Ho",
"Ru",
"Y"
] |
mp-1212660 | mp-1212660 | GaCuBr4 | # generated using pymatgen
data_GaCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92934800
_cell_length_b 5.92934800
_cell_length_c 10.87135400
_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_GaCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92934800
_cell_length_b 5.92934800
_cell_length_c 10.87135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8153392623076902e-16,
2.964674,
2.7178385
],
[
2.964674,
0,
8.153515500000001
],
[
0,
0,
0
],
[
0,
0,
5.435677
],
[
1.354980534308,
1.568419274264,
1.342764417956
],
[
4.574367465692,
4.360934655084,
1.3427644179560005
... | [
[
5.929348,
0,
3.6306785246153804e-16
],
[
-3.6306785246153804e-16,
5.929348,
3.6306785246153804e-16
],
[
0,
0,
10.871354
]
] | [
31,
31,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.031886 | 1.9902 | 0 | 112 | 112 | [
"Br",
"Cu",
"Ga"
] |
mp-1212755 | mp-1212755 | Gd2ZnPtO6 | # generated using pymatgen
data_Gd2ZnPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80118500
_cell_length_b 5.41821700
_cell_length_c 9.51089888
_cell_angle_alpha 55.13976158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd2ZnPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41821700
_cell_length_b 5.80118500
_cell_length_c 9.51089888
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.86023842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.290874843019914,
2.4827215420799997,
1.9659672677312883
],
[
0.12732776119914696,
3.31846345792,
5.825719526307709
],
[
2.8364290633086786,
5.383314042079999,
1.917386184420817
],
[
2.581773540910383,
0.41787095792,
5.874300609618181
],
[
-3.55... | [
[
5.418202604219061,
0,
-0.012489944867393233
],
[
-3.5522013207558194e-16,
5.801185,
3.5522013207558194e-16
],
[
0,
0,
7.804176738906391
]
] | [
64,
64,
64,
64,
30,
30,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.602121 | 0 | 0 | 14 | 14 | [
"Gd",
"O",
"Pt",
"Zn"
] |
mp-1226628 | mp-1226628 | CeMnAl | # generated using pymatgen
data_CeMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41634773
_cell_length_b 5.51178705
_cell_length_c 5.47737358
_cell_angle_alpha 90.00000000
_cell_angle_beta 59.62658636
_cell_angle_gamma 120.58461699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47737358
_cell_length_b 5.51178705
_cell_length_c 7.54757400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8829920257932287,
3.8163963019628,
-1.4939732835291564
],
[
0.7539079468464935,
0.6166397475189629,
4.140777513518873
],
[
0.8184499863198611,
2.2165180247408816,
1.3234021149948583
],
[
-1.5540399538614553,
2.216518024740882,
-0.07882490117455541
],... | [
[
4.744979880362633,
0,
-2.611893697661173
],
[
-3.108079907722911,
4.433036049481763,
-0.15764980234911033
],
[
0,
0,
5.41634773
]
] | [
58,
58,
25,
25,
13,
13
] | [
1,
1,
1
] | -0.206342 | 0 | 0.025739 | 74 | 74 | [
"Al",
"Ce",
"Mn"
] |
mp-1217467 | mp-1217467 | TbLu | # generated using pymatgen
data_TbLu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56207127
_cell_length_b 3.56207127
_cell_length_c 5.66781800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998645
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbLu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56207127
_cell_length_b 3.56207127
_cell_length_c 5.66781800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
2.833909
],
[
1.7810359997706515,
1.0282813331034117,
7.454065686398032e-16
]
] | [
[
3.5620719995413026,
0,
1.0090528734811984e-15
],
[
-1.7810359997706515,
3.0848439993102357,
2.1811395895701237e-16
],
[
0,
0,
5.667818
]
] | [
65,
71
] | [
1,
1,
1
] | 0.015449 | 0 | 0.015449 | 187 | 187 | [
"Lu",
"Tb"
] |
mp-3104 | mp-3104 | BaZrN2 | # generated using pymatgen
data_BaZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20427800
_cell_length_b 4.20427800
_cell_length_c 8.48690000
_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_BaZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20427800
_cell_length_b 4.20427800
_cell_length_c 8.48690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.287188898856409e-16,
2.102139,
1.2949566627000002
],
[
2.102139,
0,
7.191943337300001
],
[
2.102139,
0,
3.5039185078000004
],
[
-1.287188898856409e-16,
2.102139,
4.9829814922
],
[
-1.287188898856409e-16,
2.102139,
6.9975508928000005
... | [
[
4.204278,
0,
2.574377797712818e-16
],
[
-2.574377797712818e-16,
4.204278,
2.574377797712818e-16
],
[
0,
0,
8.4869
]
] | [
56,
56,
40,
40,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.424757 | 1.0042 | 0 | 129 | 129 | [
"Ba",
"Zr",
"N"
] |
mp-1105431 | mp-1105431 | Mn7PbO12 | # generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55520609
_cell_length_b 6.55520609
_cell_length_c 6.55520609
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56930000
_cell_length_b 7.56930000
_cell_length_c 7.56930000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5450768930711558,
2.6761516798066456,
4.3701373930911345
],
[
0,
5.352303359613291,
-4.440892098500626e-16
],
[
4.635230679213468,
2.676151679806645,
-7.265942600479575e-10
],
[
1.5450768930711558,
2.6761516798066456,
1.0925343480911351
],
[
2.... | [
[
6.180307572284623,
0,
-2.1850686976354585
],
[
-3.0901537861423116,
5.352303359613291,
-2.1850686961822707
],
[
0,
0,
6.5552060899999995
]
] | [
25,
25,
25,
25,
25,
25,
25,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.91385 | 0 | 0.025449 | 204 | 204 | [
"Mn",
"O",
"Pb"
] |
mp-557964 | mp-557964 | Li9S3N | # generated using pymatgen
data_Li9S3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51606600
_cell_length_b 5.51606600
_cell_length_c 5.51606600
_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_Li9S3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51606600
_cell_length_b 5.51606600
_cell_length_c 5.51606600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.315808650862,
1.2002573491380002,
4.315808650862
],
[
1.2002573491380002,
1.2002573491380002,
1.2002573491380002
],
[
4.315808650862,
4.315808650862,
4.315808650862
],
[
1.200257349138,
4.315808650862,
1.2002573491380004
],
[
4.315808650862,
... | [
[
5.516066,
0,
3.377616285392772e-16
],
[
-3.377616285392772e-16,
5.516066,
3.377616285392772e-16
],
[
0,
0,
5.516066
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
7
] | [
1,
1,
1
] | -1.173723 | 2.4444 | 0.007895 | 221 | 221 | [
"Li",
"N",
"S"
] |
mp-1187591 | mp-1187591 | Ti3N2 | # generated using pymatgen
data_Ti3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67939287
_cell_length_b 5.67939287
_cell_length_c 5.67939291
_cell_angle_alpha 54.46489896
_cell_angle_beta 54.46489896
_cell_angle_gamma 54.46489614
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19779813
_cell_length_b 5.19779813
_cell_length_c 14.46541441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2575352924690915,
2.463040998102903,
4.987629281286131
],
[
3.07313808353378,
1.0745314536702313,
3.3774896917124497
],
[
2.730101172359345,
3.984147723918484,
4.219248168335724
],
[
3.590341426704779,
0.3139780907624415,
6.21718614671245
],
[
... | [
[
4.621660528610894,
0,
2.3785207025240873
],
[
1.6987820704532297,
4.298125814680925,
2.3785207025240873
],
[
0,
0,
5.67939291
]
] | [
22,
22,
22,
22,
22,
22,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.605127 | 0 | 0.016337 | 167 | 167 | [
"N",
"Ti"
] |
mp-1174089 | mp-1174089 | Li5Mn(CoO4)2 | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95334100
_cell_length_b 5.11978942
_cell_length_c 5.90683803
_cell_angle_alpha 107.33776342
_cell_angle_beta 89.53348752
_cell_angle_gamma 100.28128193
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95334100
_cell_length_b 5.11978942
_cell_length_c 5.90683803
_cell_angle_alpha 107.33776342
_cell_angle_beta 89.53348752
_cell_angle_gamma 100.28128193
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.195218650755913,
2.4156012428345246,
4.452592984562242
],
[
1.6593495051095926,
2.3877227503779195,
3.0202937671016823
],
[
4.177853300734583,
2.3919016422520145,
1.5549035455588585
],
[
1.676714855130923,
2.41142235096043,
5.917983206105067
],
[
... | [
[
4.953176809849927,
0,
0.04033054234579932
],
[
0.9013913460155788,
4.8033239932124445,
1.5257181793181254
],
[
0,
0,
5.90683803
]
] | [
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.862673 | 0 | 0.060813 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mvc-14229 | mvc-14229 | MgMnF5 | # generated using pymatgen
data_MgMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28557806
_cell_length_b 5.29977263
_cell_length_c 7.68188357
_cell_angle_alpha 99.56782568
_cell_angle_beta 107.12654823
_cell_angle_gamma 110.19719209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28557806
_cell_length_b 5.29977263
_cell_length_c 7.68188357
_cell_angle_alpha 99.56782568
_cell_angle_beta 107.12654823
_cell_angle_gamma 110.19719209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0038595047407513,
1.0622273275244682,
5.0009545980080645
],
[
1.1076253433941772,
3.5423126147847923,
0.27143523900144717
],
[
3.1151970783697265,
4.612190945160143,
5.274099832309907
],
[
4.166284662682417,
2.3061601940543386,
2.226999755100639
],
... | [
[
5.220531882226741,
0,
-0.8266693988575383
],
[
-2.094260485355808,
4.622962447663198,
-1.5263948233239857
],
[
0,
0,
7.63188800628708
]
] | [
12,
12,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.192045 | 1.7552 | 0.03005 | 2 | 2 | [
"F",
"Mg",
"Mn"
] |
mp-754911 | mp-754911 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82005446
_cell_length_b 14.32606312
_cell_length_c 3.06228500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.51111974
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82005446
_cell_length_b 3.06228500
_cell_length_c 14.32606312
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.51111974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.062285,
0.26280879203794527,
14.272329885669269
],
[
3.062285,
0.039063583159982596,
4.773412572086105
],
[
3.0622849999999997,
4.64089926392573,
9.021032666149187
],
[
1.5311424999999996,
2.530857574799323,
2.123384470834273
],
[
1.53114249999... | [
[
3.062285,
0,
1.8751087616634764e-16
],
[
-2.9323950030709236e-16,
4.788964467326532,
-0.5465750891229847
],
[
0,
0,
14.32606312
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.341436 | 0 | 0.045641 | 6 | 6 | [
"F",
"Mn",
"O"
] |
mp-1226462 | mp-1226462 | CeYPd6 | # generated using pymatgen
data_CeYPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15773600
_cell_length_b 4.15773600
_cell_length_c 8.23686900
_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_CeYPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15773600
_cell_length_b 4.15773600
_cell_length_c 8.23686900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.1184345
],
[
2.078868,
2.078868,
2.5458790420498597e-16
],
[
2.078868,
2.078868,
4.1184345
],
[
2.078868,
0,
2.0302976029410003
],
[
2.078868,
0,
6.206571397059001
],
[
-1.2729395210249299e-16,... | [
[
4.157736,
0,
2.5458790420498597e-16
],
[
-2.5458790420498597e-16,
4.157736,
2.5458790420498597e-16
],
[
0,
0,
8.236869
]
] | [
58,
39,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.868474 | 0 | 0 | 123 | 123 | [
"Ce",
"Pd",
"Y"
] |
mp-20902 | mp-20902 | InAg(PSe3)2 | # generated using pymatgen
data_InAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58871872
_cell_length_b 6.58871872
_cell_length_c 14.51090600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000725
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_InAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58871872
_cell_length_b 6.58871872
_cell_length_c 14.51090600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
10.8831795
],
[
0,
0,
3.6277265
],
[
-3.9186128408747794e-16,
3.8039986655588103,
10.8831795
],
[
3.2943589989918687,
1.901999332779405,
3.627726500000003
],
[
-3.9186128408747794e-16,
3.8039986655588103,
4.769937954884
],
[
... | [
[
6.5887179979837365,
0,
1.866431905160509e-15
],
[
-3.294358998991869,
5.705997998338215,
4.034426645465123e-16
],
[
0,
0,
14.510906
]
] | [
49,
49,
47,
47,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.505235 | 0.694 | 0 | 163 | 163 | [
"Ag",
"In",
"P",
"Se"
] |
mp-12611 | mp-12611 | Ca3Ga8 | # generated using pymatgen
data_Ca3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.28963240
_cell_length_b 13.28963240
_cell_length_c 13.28963240
_cell_angle_alpha 161.31160065
_cell_angle_beta 161.18990523
_cell_angle_gamma 26.63664998
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31554400
_cell_length_b 4.34339400
_cell_length_c 25.86442201
_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
],
[
2.7304096536286235,
0.621875074841555,
3.303710622812281
],
[
1.4110793361782958,
3.661542117658582,
8.575461714915292
],
[
3.107367472030111,
3.213856486367238,
5.5945721323264745
],
[
1.0341215177768077,
1.069560706132899,
... | [
[
4.258279998220951,
0,
-0.7006935732409668
],
[
-0.11679100841403141,
4.283417192500137,
-0.7097664890314582
],
[
0,
0,
13.2896324
]
] | [
20,
20,
20,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.437094 | 0 | 0.012161 | 71 | 71 | [
"Ca",
"Ga"
] |
mp-7502 | mp-7502 | K2Sn2O3 | # generated using pymatgen
data_K2Sn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97852399
_cell_length_b 5.97852399
_cell_length_c 5.97852465
_cell_angle_alpha 61.79943209
_cell_angle_beta 61.79943209
_cell_angle_gamma 61.79942605
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2Sn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14038644
_cell_length_b 6.14038644
_cell_length_c 14.44201244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.47984986646217,
2.49509658207403,
5.8144706338690675
],
[
0,
0,
0
],
[
5.283233341858059,
3.788145454381747,
8.827738637282838
],
[
1.676466391066281,
1.2020477097663127,
2.8012026304552986
],
[
0.8454169526027799,
2.49509658207403,
1.4... | [
[
5.2688658277187805,
0,
2.8252083088690685
],
[
1.6908339052055599,
4.99019316414806,
2.8252083088690685
],
[
0,
0,
5.97852465
]
] | [
19,
19,
50,
50,
8,
8,
8
] | [
1,
1,
1
] | -1.740219 | 1.2205 | 0.008235 | 166 | 166 | [
"K",
"Sn",
"O"
] |
mp-30479 | mp-30479 | Ca3Pb | # generated using pymatgen
data_Ca3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08053700
_cell_length_b 5.08053700
_cell_length_c 5.08053700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08053700
_cell_length_b 5.08053700
_cell_length_c 5.08053700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.555465843749924e-16,
2.5402685,
2.5402685
],
[
2.5402685,
2.5402685,
3.110931687499848e-16
],
[
2.5402685,
0,
2.5402685
],
[
0,
0,
0
]
] | [
[
5.080537,
0,
3.110931687499848e-16
],
[
-3.110931687499848e-16,
5.080537,
3.110931687499848e-16
],
[
0,
0,
5.080537
]
] | [
20,
20,
20,
82
] | [
1,
1,
1
] | -0.370912 | 0 | 0.042292 | 221 | 221 | [
"Ca",
"Pb"
] |
mp-861926 | mp-861926 | KGd2CuSe4 | # generated using pymatgen
data_KGd2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40558125
_cell_length_b 7.40558125
_cell_length_c 14.50608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.32691550
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KGd2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16606600
_cell_length_b 14.21317799
_cell_length_c 14.50608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.083032999085435,
5.523710003494843,
10.879561500000001
],
[
-1.7370479231432735e-16,
1.582878993701539,
3.6265205000000003
],
[
2.083032999085435,
1.9128521340193612,
13.571730752298
],
[
2.083032999085435,
1.9128521340193612,
8.187392247702
],
[
... | [
[
4.166065998170872,
0,
1.1801504481402866e-15
],
[
-2.083032999085437,
7.106588997196383,
4.534610686819078e-16
],
[
0,
0,
14.506082
]
] | [
19,
19,
64,
64,
64,
64,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.759459 | 0.802 | 0 | 63 | 63 | [
"Cu",
"Gd",
"K",
"Se"
] |
mp-866040 | mp-866040 | CaCeHg2 | # generated using pymatgen
data_CaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40353042
_cell_length_b 5.40353042
_cell_length_c 5.40353042
_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_CaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64174600
_cell_length_b 7.64174600
_cell_length_c 7.64174600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1197297425613315,
2.2059820564344794,
5.403530419999999
],
[
1.5598648712806638,
1.10299102821724,
2.7017652099999987
],
[
4.6795946138419975,
3.30897308465172,
8.10529563
]
] | [
[
4.6795946138419975,
0,
2.7017652100000005
],
[
1.559864871280666,
4.41196411286896,
2.7017652100000005
],
[
0,
0,
5.40353042
]
] | [
20,
58,
80,
80
] | [
1,
1,
1
] | -0.445331 | 0 | 0 | 225 | 225 | [
"Ca",
"Ce",
"Hg"
] |
mp-1186522 | mp-1186522 | Pm3Gd | # generated using pymatgen
data_Pm3Gd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14219300
_cell_length_b 5.14219300
_cell_length_c 5.14219300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pm3Gd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14219300
_cell_length_b 5.14219300
_cell_length_c 5.14219300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.5710965,
0,
2.5710965
],
[
-1.5743425495119813e-16,
2.5710965,
2.5710965
],
[
2.5710965,
2.5710965,
3.1486850990239626e-16
],
[
0,
0,
0
]
] | [
[
5.142193,
0,
3.1486850990239626e-16
],
[
-3.1486850990239626e-16,
5.142193,
3.1486850990239626e-16
],
[
0,
0,
5.142193
]
] | [
61,
61,
61,
64
] | [
1,
1,
1
] | 0.007662 | 0 | 0.007662 | 221 | 221 | [
"Gd",
"Pm"
] |
mp-1225687 | mp-1225687 | CuNi | # generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34385019
_cell_length_b 4.34385019
_cell_length_c 4.34385023
_cell_angle_alpha 33.45939573
_cell_angle_beta 33.45939573
_cell_angle_gamma 33.45938346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50081445
_cell_length_b 2.50081445
_cell_length_c 12.29060984
_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
],
[
1.7421283747016996,
1.0664536457331608,
2.8918020897476
]
] | [
[
2.394963949285743,
0,
0.7198769747476005
],
[
1.0892928001176558,
2.1329072914663216,
0.7198769747476005
],
[
0,
0,
4.34385023
]
] | [
29,
28
] | [
1,
1,
1
] | 0.018481 | 0 | 0.018481 | 166 | 166 | [
"Cu",
"Ni"
] |
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