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-1226096 | mp-1226096 | Co7Ge4 | # generated using pymatgen
data_Co7Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98980793
_cell_length_b 3.98980793
_cell_length_c 9.91480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co7Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98980793
_cell_length_b 3.98980793
_cell_length_c 9.91480800
_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,
1.1894795157600002
],
[
0,
0,
6.2036953656
],
[
0,
0,
8.72532848424
],
[
0,
0,
3.7111126344
],
[
8.145407310507625e-16,
2.3035166683572883,
4.957404000000001
],
[
1.9949040014850856,
1.151758334178644,
2.415455439768... | [
[
3.98980800297017,
0,
1.1302206217487352e-15
],
[
-1.9949040014850836,
3.4552750025359322,
2.4430527553436134e-16
],
[
0,
0,
9.914808
]
] | [
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.10718 | 0 | 0.054979 | 187 | 187 | [
"Co",
"Ge"
] |
mp-1094213 | mp-1094213 | MgSn2 | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14622715
_cell_length_b 6.14622715
_cell_length_c 6.14622699
_cell_angle_alpha 57.39256501
_cell_angle_beta 57.39256501
_cell_angle_gamma 57.39256716
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90242586
_cell_length_b 5.90242586
_cell_length_c 15.34500166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1714478701590922,
0.8126906764756139,
4.0062040137609785
],
[
5.819057212036508,
4.03696456544669,
7.808317937186336
],
[
5.280820312463197,
4.849655241922304,
10.878641106535225
],
[
0.5986918564898986,
1.6014337553666156,
0.9358808444120894
],
[
... | [
[
5.177474046479891,
0,
2.834147480473658
],
[
1.8130310357157093,
4.849655241922304,
2.834147480473658
],
[
0,
0,
6.14622699
]
] | [
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.016069 | 0 | 0.0775 | 155 | 155 | [
"Mg",
"Sn"
] |
mp-1216577 | mp-1216577 | V2CrTe4 | # generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25693073
_cell_length_b 7.25693073
_cell_length_c 7.02244412
_cell_angle_alpha 62.32667700
_cell_angle_beta 62.32667700
_cell_angle_gamma 32.19907585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.94464800
_cell_length_b 4.02479400
_cell_length_c 7.02244412
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.90688246
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7375515298846813,
1.703494901389837,
2.5553845651728597
],
[
0.008983593838384613,
0.005778643423792306,
0.03112533308415829
],
[
2.182250684277618,
4.4242585026082075,
0.3038829758746787
],
[
2.887914248846869,
3.3858854592968246,
2.748785749497925
... | [
[
3.8669471753743787,
0,
-1.1161031666432133
],
[
-0.9413354820965361,
6.147493004033997,
-3.261432000520894
],
[
0,
0,
7.2569307300000006
]
] | [
23,
23,
24,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.513358 | 0 | 0.022337 | 8 | 8 | [
"Cr",
"Te",
"V"
] |
mp-19753 | mp-19753 | Gd(SiPd)2 | # generated using pymatgen
data_Gd(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80779927
_cell_length_b 5.80779927
_cell_length_c 5.80779927
_cell_angle_alpha 137.75330449
_cell_angle_beta 137.75330449
_cell_angle_gamma 61.28103494
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18599400
_cell_length_b 4.18599400
_cell_length_c 9.99385000
_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
],
[
2.049884760710391,
2.3825290978116316,
-0.5018374143943725
],
[
1.2720368775758402,
1.4784562197845743,
3.2925651630299866
],
[
0.5390794772124464,
2.895738988197154,
1.3953638744252894
],
[
2.7828421610737846,
0.9652463293990514... | [
[
3.9047235030044543,
0,
-1.5085357608971572
],
[
-0.5828018647182227,
3.8609853175962057,
-1.5085357604672287
],
[
0,
0,
5.80779927
]
] | [
64,
14,
14,
46,
46
] | [
1,
1,
1
] | -0.913858 | 0 | 0 | 139 | 139 | [
"Gd",
"Pd",
"Si"
] |
mp-4171 | mp-4171 | DySi2Ni | # generated using pymatgen
data_DySi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46859928
_cell_length_b 8.46859928
_cell_length_c 3.95562200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.73193652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DySi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99242600
_cell_length_b 16.45992800
_cell_length_c 3.95562200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9667165000000004,
3.4693311113323944,
5.834719129464848
],
[
0.9889055000000001,
0.4105929654225972,
1.6927879561401489
],
[
2.9667165,
0.9723943319644895,
4.008976169560656
],
[
0.9889055000000004,
2.907529744790502,
3.518530916044341
],
[
0.9... | [
[
3.955622,
0,
2.4221199104684256e-16
],
[
6.239393786855414e-16,
3.8799240767549916,
-0.9410921943950022
],
[
0,
0,
8.46859928
]
] | [
66,
66,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.837865 | 0 | 0 | 63 | 63 | [
"Dy",
"Ni",
"Si"
] |
mp-643273 | mp-643273 | NaH2Pd3 | # generated using pymatgen
data_NaH2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19655278
_cell_length_b 5.19655278
_cell_length_c 2.85020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.29636284
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaH2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71390600
_cell_length_b 8.68147000
_cell_length_c 2.85020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.850202,
2.386442784460957,
1.5706913398335107
],
[
2.8502019999999995,
3.750500069859857,
-0.5018002973054925
],
[
2.850202,
1.0223854990620564,
3.6431829769725135
],
[
0,
0,
0
],
[
1.425101,
0,
2.59827639
],
[
1.425100999999999... | [
[
2.850202,
0,
1.745245378111692e-16
],
[
-2.9225495173384075e-16,
4.772885568921914,
-2.055170100332979
],
[
0,
0,
5.19655278
]
] | [
11,
1,
1,
46,
46,
46
] | [
1,
1,
1
] | -0.178553 | 0 | 0.024299 | 65 | 65 | [
"Na",
"H",
"Pd"
] |
mp-2340 | mp-2340 | Na2O2 | # generated using pymatgen
data_Na2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27944398
_cell_length_b 6.27944398
_cell_length_c 4.50693700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27944398
_cell_length_b 6.27944398
_cell_length_c 4.50693700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2534685,
5.164832972347362e-16,
4.394361176647979
],
[
2.2534685000000008,
3.8056284212012743,
-2.1971806036007617
],
[
2.2534685000000003,
1.632529599723637,
0.9425413951226171
],
[
4.506937,
4.218689834832218e-16,
2.2954884235528796
],
[
7.61... | [
[
4.506937,
0,
2.759702985504387e-16
],
[
2.0820361578731644e-15,
5.438158020924912,
-3.139722011830166
],
[
0,
0,
6.27944398
]
] | [
11,
11,
11,
11,
11,
11,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.307694 | 1.7724 | 0 | 189 | 189 | [
"Na",
"O"
] |
mp-1217898 | mp-1217898 | TaTiB4 | # generated using pymatgen
data_TaTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06960619
_cell_length_b 3.06960619
_cell_length_c 6.53396200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06960619
_cell_length_b 3.06960619
_cell_length_c 6.53396200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.266981
],
[
1.0844636316375272e-16,
1.7722379975156635,
1.6782546736620008
],
[
1.0844636316375272e-16,
1.7722379975156635,
4.855707326338001
],
[
1.5348029977981137,
0.8861189987578317,
1.678254673662001
],
[
... | [
[
3.0696059955962265,
0,
8.695486084251937e-16
],
[
-1.5348029977981132,
2.6583569962734948,
1.8795916976132008e-16
],
[
0,
0,
6.533962
]
] | [
73,
22,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.882847 | 0 | 0 | 191 | 191 | [
"B",
"Ta",
"Ti"
] |
mp-983567 | mp-983567 | CaAc3 | # generated using pymatgen
data_CaAc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99914321
_cell_length_b 7.99914321
_cell_length_c 6.42188100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99914321
_cell_length_b 7.99914321
_cell_length_c 6.42188100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6054702500000018,
4.6183077899326594,
-5.27154567257292e-7
],
[
4.816410750000001,
2.30915389496633,
3.999571341422715
],
[
4.816410750000002,
5.770589438444229,
-1.9958188861490531
],
[
4.816410750000001,
2.3137375654478376,
-0.000004263672089063823
... | [
[
6.421881,
0,
3.9322680055776017e-16
],
[
2.652226296982002e-15,
6.92746168489899,
-3.999572395731851
],
[
0,
0,
7.99914321
]
] | [
20,
20,
89,
89,
89,
89,
89,
89
] | [
1,
1,
1
] | 0.059344 | 0 | 0.059344 | 194 | 194 | [
"Ca",
"Ac"
] |
mp-759721 | mp-759721 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65724400
_cell_length_b 5.62058713
_cell_length_c 7.81130627
_cell_angle_alpha 86.32027299
_cell_angle_beta 88.84276946
_cell_angle_gamma 89.00992803
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65724400
_cell_length_b 5.62058713
_cell_length_c 7.81130627
_cell_angle_alpha 86.32027299
_cell_angle_beta 88.84276946
_cell_angle_gamma 89.00992803
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.507125161491547,
4.64599444202026,
5.383975329628354
],
[
2.346763851810349,
2.7924410974232496,
8.006149002866918
],
[
2.354801016193393,
1.023976576056968,
2.910514599796821
],
[
0.04380494176302979,
1.8956939600567861,
5.378039913036673
],
[
... | [
[
4.6562940981349215,
0,
0.09405821181533806
],
[
0.08985208817873226,
5.608279938750968,
0.3607248491232278
],
[
0,
0,
7.81130627
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.744563 | 0.8275 | 0.042669 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-23390 | mp-23390 | RbCdCl3 | # generated using pymatgen
data_RbCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11940000
_cell_length_b 9.21228300
_cell_length_c 15.31263000
_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_RbCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11940000
_cell_length_b 9.21228300
_cell_length_c 15.31263000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0895499999999996,
5.24832974793,
2.666878266060001
],
[
1.0298499999999997,
3.9639532520699996,
12.64575173394
],
[
3.08955,
0.6421882479299998,
4.989436733940001
],
[
1.0298499999999995,
8.570094752069998,
10.323193266060002
],
[
3.08954999999... | [
[
4.1194,
0,
2.5224050122038033e-16
],
[
-5.640896444394788e-16,
9.212283,
5.640896444394788e-16
],
[
0,
0,
15.31263
]
] | [
37,
37,
37,
37,
48,
48,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.827496 | 3.5695 | 0 | 62 | 62 | [
"Cd",
"Cl",
"Rb"
] |
mp-1070753 | mp-1070753 | CeCoSi3 | # generated using pymatgen
data_CeCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57097287
_cell_length_b 5.57097287
_cell_length_c 5.57097287
_cell_angle_alpha 136.70702210
_cell_angle_beta 136.70702210
_cell_angle_gamma 62.88914141
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11002800
_cell_length_b 4.11002800
_cell_length_c 9.50569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0028998574027461915,
0.003399019601264474,
0.007306876668724427
],
[
2.1299050312210355,
2.4965327409189717,
-0.2041733285847932
],
[
1.3671652905943852,
1.6025000458636287,
3.444896343755945
],
[
0.5384428399982067,
2.870006149915178,
1.35673410095863... | [
[
3.8201785067841034,
0,
-1.5161023544763024
],
[
-0.6016908233810053,
3.772496782757463,
-1.5161023547529677
],
[
0,
0,
5.57097287
]
] | [
58,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.663644 | 0 | 0 | 107 | 107 | [
"Ce",
"Co",
"Si"
] |
mp-1021497 | mp-1021497 | Li2SiSnS4 | # generated using pymatgen
data_Li2SiSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98892434
_cell_length_b 5.98892434
_cell_length_c 5.98892434
_cell_angle_alpha 114.60512513
_cell_angle_beta 114.60512513
_cell_angle_gamma 99.62946335
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2SiSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47046600
_cell_length_b 6.47046600
_cell_length_c 7.72884200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9222214258490877,
1.2403350616998516,
2.994462170093257
],
[
0.3215410417570924,
3.7210051850995547,
-0.5009009226612466
],
[
3.844442851698176,
2.480670123399703,
1.8651435951255735e-10
],
[
0,
0,
0
],
[
-0.6312630975738206,
4.218597843812... | [
[
5.445123235790171,
0,
-2.493561247058982
],
[
-3.2013607681839904,
4.961340246799406,
-1.0018018455090072
],
[
0,
0,
5.98892434
]
] | [
3,
3,
14,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.135764 | 1.9995 | 0.016867 | 121 | 121 | [
"Li",
"S",
"Si",
"Sn"
] |
mp-771310 | mp-771310 | Li3MnNi3O8 | # generated using pymatgen
data_Li3MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91418786
_cell_length_b 5.91418786
_cell_length_c 5.91418813
_cell_angle_alpha 58.79636688
_cell_angle_beta 58.79636688
_cell_angle_gamma 58.79637447
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80626772
_cell_length_b 5.80626772
_cell_length_c 14.61712491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.52929532182291,
2.4651702605345578e-17,
4.38217321954789
],
[
0.8631816525684736,
2.377446583977107,
4.38217321954789
],
[
0,
0,
2.957094065
],
[
0,
0,
0
],
[
0.8631816525684736,
2.377446583977107,
7.339267284547889
],
[
2.52929... | [
[
5.05859064364582,
0,
2.85015830909578
],
[
1.7263633051369471,
4.754893167954214,
2.85015830909578
],
[
0,
0,
5.91418813
]
] | [
3,
3,
3,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.562241 | 0 | 0.042958 | 166 | 166 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-1221416 | mp-1221416 | Na(Nb3Se4)2 | # generated using pymatgen
data_Na(Nb3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09991478
_cell_length_b 10.09991478
_cell_length_c 3.52821400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000511
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na(Nb3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09991478
_cell_length_b 10.09991478
_cell_length_c 3.52821400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.764107,
0,
1.08020399545172e-16
],
[
2.6453137286400032,
7.819142325656884,
0.6609643703507382
],
[
2.645313728640002,
4.264799860008627,
1.3911373923720876
],
[
2.6453137286400024,
5.409622464635983,
-2.052100202536039
],
[
0.88290027136,
... | [
[
3.528214,
0,
2.16040799090344e-16
],
[
3.3487657026399634e-15,
8.746782325150747,
-5.049956609906607
],
[
0,
0,
10.09991478
]
] | [
11,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.112008 | 0 | 0.012814 | 147 | 147 | [
"Na",
"Nb",
"Se"
] |
mp-2516 | mp-2516 | YZn | # generated using pymatgen
data_YZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58544100
_cell_length_b 3.58544100
_cell_length_c 3.58544100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn... | # generated using pymatgen
data_YZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58544100
_cell_length_b 3.58544100
_cell_length_c 3.58544100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn... | [
[
0,
0,
0
],
[
1.7927205,
1.7927205,
1.7927205000000002
]
] | [
[
3.585441,
0,
2.1954494220908426e-16
],
[
-2.1954494220908426e-16,
3.585441,
2.1954494220908426e-16
],
[
0,
0,
3.585441
]
] | [
39,
30
] | [
1,
1,
1
] | -0.366744 | 0 | 0 | 221 | 221 | [
"Y",
"Zn"
] |
mp-865220 | mp-865220 | Dy2CuRu | # generated using pymatgen
data_Dy2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85689021
_cell_length_b 4.85689021
_cell_length_c 4.85689021
_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_Dy2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86868001
_cell_length_b 6.86868001
_cell_length_c 6.86868001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4020634350839787,
0.9914085626015853,
2.428445105
],
[
4.206190305251938,
2.974225687804758,
7.285335314999999
],
[
2.804126870167959,
1.9828171252031714,
4.856890210000001
],
[
0,
0,
0
]
] | [
[
4.206190305251938,
0,
2.4284451049999998
],
[
1.4020634350839778,
3.9656342504063447,
2.428445105
],
[
0,
0,
4.8568902099999995
]
] | [
66,
66,
29,
44
] | [
1,
1,
1
] | -0.339145 | 0 | 0 | 225 | 225 | [
"Cu",
"Dy",
"Ru"
] |
mp-1186168 | mp-1186168 | NaGdTl2 | # generated using pymatgen
data_NaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46187804
_cell_length_b 5.46187804
_cell_length_c 5.46187804
_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_NaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72426200
_cell_length_b 7.72426200
_cell_length_c 7.72426200
_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
],
[
3.153416756674906,
2.2298023725521157,
5.46187804
],
[
4.730125135012358,
3.3447035588281726,
8.19281706
],
[
1.576708378337453,
1.1149011862760578,
2.730939020000001
]
] | [
[
4.730125135012358,
0,
2.7309390200000005
],
[
1.5767083783374527,
4.4596047451042296,
2.73093902
],
[
0,
0,
5.461878039999999
]
] | [
11,
64,
81,
81
] | [
1,
1,
1
] | -0.246177 | 0 | 0.001875 | 225 | 225 | [
"Gd",
"Na",
"Tl"
] |
mp-13483 | mp-13483 | PrBPt4 | # generated using pymatgen
data_PrBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52100424
_cell_length_b 5.52100424
_cell_length_c 7.70971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000292
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52100424
_cell_length_b 5.52100424
_cell_length_c 7.70971900
_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,
3.8548595
],
[
0,
0,
0
],
[
1.0215909592947983e-16,
3.187553331056119,
3.8548595000000008
],
[
2.7605019981630727,
1.593776665528059,
3.854859500000001
],
[
1.0215909592947983e-16,
3.187553331056119,
7.709719000000001
],
[
-... | [
[
5.521003996326145,
0,
1.5639731447627859e-15
],
[
-2.7605019981630727,
4.781329996584178,
3.3806400852974824e-16
],
[
0,
0,
7.709719
]
] | [
59,
59,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.768549 | 0 | 0 | 191 | 191 | [
"B",
"Pr",
"Pt"
] |
mp-640391 | mp-640391 | Tm5NiPb3 | # generated using pymatgen
data_Tm5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06730571
_cell_length_b 9.06730571
_cell_length_c 6.65375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999785
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06730571
_cell_length_b 9.06730571
_cell_length_c 6.65375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.990312500000001,
1.8639520217363352,
7.991152461864637
],
[
1.663437500000003,
7.852517258863105,
2.381346203954907
],
[
3.326875000000002,
5.235011505908736,
-1.9644159604661677e-7
],
[
4.990312500000003,
5.988565237126771,
3.4574994520902678
],
[... | [
[
6.65375,
0,
4.0742468199133506e-16
],
[
3.0063901785066937e-15,
7.852517258863106,
-4.533653149662395
],
[
0,
0,
9.06730571
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
28,
28,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.501433 | 0 | 0.002718 | 193 | 193 | [
"Ni",
"Pb",
"Tm"
] |
mp-1211649 | mp-1211649 | K4HfO4 | # generated using pymatgen
data_K4HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61461000
_cell_length_b 6.62399973
_cell_length_c 9.87030548
_cell_angle_alpha 71.88506607
_cell_angle_beta 80.09440634
_cell_angle_gamma 66.97889230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K4HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61461000
_cell_length_b 6.62399973
_cell_length_c 9.87030548
_cell_angle_alpha 71.88506607
_cell_angle_beta 80.09440634
_cell_angle_gamma 66.97889230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.158516151663692,
0.2386285260564638,
4.74098864174202
],
[
3.6274789665163416,
5.633569865962233,
8.32675853374566
],
[
6.171160436769405,
3.4545203588503277,
3.7022878181460377
],
[
2.6148346814106285,
2.4176780331683703,
9.365459357341644
],
[
... | [
[
6.516002942217079,
0,
1.1378800943501777
],
[
2.2699921759629547,
5.8721983920186975,
2.059561601137502
],
[
0,
0,
9.87030548
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.420392 | 2.8777 | 0 | 2 | 2 | [
"Hf",
"K",
"O"
] |
mp-1068732 | mp-1068732 | ThSi3Ru | # generated using pymatgen
data_ThSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78359206
_cell_length_b 5.78359206
_cell_length_c 5.78359206
_cell_angle_alpha 136.95245689
_cell_angle_beta 136.95245689
_cell_angle_gamma 62.51120884
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24385200
_cell_length_b 4.24385200
_cell_length_c 9.88833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3247432031138344,
3.889220267259489,
2.6465017488229488
],
[
1.3879500675911465,
1.623597133085061,
3.5192339849878347
],
[
0.5691838376987447,
2.974913904724575,
1.4432011298151786
],
[
2.8501736853843362,
1.0249843633058406,
1.443201129895868
],
... | [
[
3.9479088041557593,
0,
-1.5570150534341447
],
[
-0.6140708912154241,
3.899859082837469,
-1.5570150535955236
],
[
0,
0,
5.78359206
]
] | [
90,
14,
14,
14,
44
] | [
1,
1,
1
] | -0.74197 | 0 | 0 | 107 | 107 | [
"Ru",
"Si",
"Th"
] |
mp-6340 | mp-6340 | LiAl(SiO3)2 | # generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40997695
_cell_length_b 6.40997695
_cell_length_c 5.27498514
_cell_angle_alpha 74.67612941
_cell_angle_beta 74.67612941
_cell_angle_gamma 82.73736376
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62102200
_cell_length_b 8.47273000
_cell_length_c 5.27498514
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.61855008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6869156897141242,
1.6691579269012535,
5.243785278055583
],
[
4.934926552861189,
4.501481359240165,
3.370572586937141
],
[
2.6612114607270905,
5.587328754422471,
1.688180529401729
],
[
3.9606307818482227,
0.5833105317189476,
6.926177335590995
],
[
... | [
[
5.087445702560878,
0,
1.3940460719487295
],
[
1.5343965400144355,
6.1706392861414185,
0.8103348430439954
],
[
0,
0,
6.409976949999999
]
] | [
3,
3,
13,
13,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.194589 | 5.3825 | 0.033642 | 15 | 15 | [
"Al",
"Li",
"O",
"Si"
] |
mp-2083 | mp-2083 | Sn2Ir | # generated using pymatgen
data_Sn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55358524
_cell_length_b 4.55358524
_cell_length_c 4.55358524
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43974200
_cell_length_b 6.43974200
_cell_length_c 6.43974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.3145068320459532,
0.9294966948557399,
2.27679262
],
[
3.94352049613786,
2.78849008456722,
6.83037786
],
[
0,
0,
0
]
] | [
[
3.9435204961378605,
0,
2.2767926199999997
],
[
1.3145068320459528,
3.7179867794229597,
2.2767926199999997
],
[
0,
0,
4.55358524
]
] | [
50,
50,
77
] | [
1,
1,
1
] | -0.300414 | 0 | 0 | 225 | 225 | [
"Sn",
"Ir"
] |
mp-1237725 | mp-1237725 | UTeP | # generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54883602
_cell_length_b 10.54883602
_cell_length_c 3.98215300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.27979784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97504600
_cell_length_b 20.71981599
_cell_length_c 3.98215300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
2.300818064079074,
1.9910765,
1.444113732229729
],
[
1.6030354748277846,
1.9910765,
8.355777538780059
],
[
3.288071393240307,
2.483058510926959e-31,
6.590144074307776
],
[
0.6157821456665509,
5.19705498234104e-32,
3.20974719670201
],
[
1.95192676... | [
[
3.9038535389068585,
0,
-0.7489447489902126
],
[
6.403790433777766e-16,
3.982153,
2.438365462582515e-16
],
[
0,
0,
10.54883602
]
] | [
92,
92,
52,
52,
15,
15
] | [
1,
1,
1
] | -0.842645 | 0 | 0.043999 | 65 | 65 | [
"P",
"Te",
"U"
] |
mp-13361 | mp-13361 | Cd2Cu(PO4)2 | # generated using pymatgen
data_Cd2Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87300500
_cell_length_b 5.71340484
_cell_length_c 6.86984898
_cell_angle_alpha 105.75911585
_cell_angle_beta 87.08333869
_cell_angle_gamma 110.17397860
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cd2Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87300500
_cell_length_b 5.71340484
_cell_length_c 6.86984898
_cell_angle_alpha 105.75911585
_cell_angle_beta 87.08333869
_cell_angle_gamma 110.17397860
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9785778840228814,
1.4544504349123106,
2.614558890810186
],
[
4.782004045639288,
3.7077516410852427,
6.054969001684512
],
[
0,
0,
0
],
[
4.354427017945907,
3.5289123123643833,
2.688360583625903
],
[
2.4061549117162624,
1.6332897636331698,
... | [
[
4.866692522957936,
0,
0.2479548688981941
],
[
1.8938894067042324,
5.162202075997553,
1.5517240435965036
],
[
0,
0,
6.86984898
]
] | [
48,
48,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.146834 | 0.6588 | 0 | 2 | 2 | [
"Cd",
"Cu",
"O",
"P"
] |
mp-331 | mp-331 | ScAl | # generated using pymatgen
data_ScAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37778400
_cell_length_b 3.37778400
_cell_length_c 3.37778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37778400
_cell_length_b 3.37778400
_cell_length_c 3.37778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
1.688892,
1.688892,
1.6888920000000003
],
[
0,
0,
0
]
] | [
[
3.377784,
0,
2.0682961819055717e-16
],
[
-2.0682961819055717e-16,
3.377784,
2.0682961819055717e-16
],
[
0,
0,
3.377784
]
] | [
21,
13
] | [
1,
1,
1
] | -0.446749 | 0 | 0 | 221 | 221 | [
"Sc",
"Al"
] |
mp-13025 | mp-13025 | YbZnPd | # generated using pymatgen
data_YbZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37309300
_cell_length_b 6.98836400
_cell_length_c 7.77784100
_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_YbZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37309300
_cell_length_b 6.98836400
_cell_length_c 7.77784100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0932732499999998,
3.6084417513999996,
1.4990155180890004
],
[
3.2798197499999997,
3.3799222486000002,
6.278825481910999
],
[
1.09327325,
0.1142597514,
2.389904981911
],
[
3.2798197499999993,
6.8741042486,
5.387936018089
],
[
1.0932732499999998,... | [
[
4.373093,
0,
2.677747172411848e-16
],
[
-4.2791388019382966e-16,
6.988364,
4.2791388019382966e-16
],
[
0,
0,
7.777841
]
] | [
70,
70,
70,
70,
30,
30,
30,
30,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.740576 | 0 | 0 | 62 | 62 | [
"Pd",
"Yb",
"Zn"
] |
mp-1103331 | mp-1103331 | LuCoGe | # generated using pymatgen
data_LuCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18098900
_cell_length_b 6.73141500
_cell_length_c 7.17669600
_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_LuCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18098900
_cell_length_b 6.73141500
_cell_length_c 7.17669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.13574175,
3.2983866185850004,
5.044614445536
],
[
3.1357417499999998,
6.664094118585,
5.720429554464
],
[
1.0452472499999999,
3.433028381415,
2.1320815544640004
],
[
1.04524725,
0.06732088141499999,
1.4562664455360002
],
[
3.1357417499999998,
... | [
[
4.180989,
0,
2.560117398060147e-16
],
[
-4.1218029167412404e-16,
6.731415,
4.1218029167412404e-16
],
[
0,
0,
7.176696
]
] | [
71,
71,
71,
71,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.675666 | 0 | 0 | 62 | 62 | [
"Co",
"Ge",
"Lu"
] |
mp-1185619 | mp-1185619 | MgZn2Rh | # generated using pymatgen
data_MgZn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39188972
_cell_length_b 4.39188972
_cell_length_c 4.39188972
_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_MgZn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21107001
_cell_length_b 6.21107001
_cell_length_c 6.21107001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5356587120931504,
1.7929814700958144,
4.391889720000001
],
[
3.8034880681397256,
2.689472205143721,
6.587834580000001
],
[
1.267829356046575,
0.8964907350479066,
2.195944859999999
],
[
0,
0,
0
]
] | [
[
3.803488068139725,
0,
2.1959448600000004
],
[
1.2678293560465752,
3.585962940191628,
2.1959448600000004
],
[
0,
0,
4.39188972
]
] | [
12,
30,
30,
45
] | [
1,
1,
1
] | -0.339554 | 0 | 0.003154 | 225 | 225 | [
"Mg",
"Rh",
"Zn"
] |
mp-1078514 | mp-1078514 | ZrNiP2 | # generated using pymatgen
data_ZrNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60761700
_cell_length_b 3.60761700
_cell_length_c 8.96856100
_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_ZrNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60761700
_cell_length_b 3.60761700
_cell_length_c 8.96856100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1045141528998941e-16,
1.8038085,
6.909065494765
],
[
1.8038085,
0,
2.059495505235
],
[
1.8038085,
1.8038085,
4.4842805
],
[
0,
0,
4.4842805
],
[
1.8038085,
1.8038085,
2.2090283057997883e-16
],
[
0,
0,
0
],
[
-1.... | [
[
3.607617,
0,
2.2090283057997883e-16
],
[
-2.2090283057997883e-16,
3.607617,
2.2090283057997883e-16
],
[
0,
0,
8.968561
]
] | [
40,
40,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.942313 | 0 | 0.005288 | 129 | 129 | [
"Ni",
"P",
"Zr"
] |
mp-753279 | mp-753279 | LiAg5F12 | # generated using pymatgen
data_LiAg5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96815440
_cell_length_b 4.96815440
_cell_length_c 10.58080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.36337786
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiAg5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00371601
_cell_length_b 7.04827601
_cell_length_c 10.58080900
_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,
3.442021814172
],
[
0,
0,
7.138787185828
],
[
2.49983145997272,
2.484027241970698,
1.6659060538140005
],
[
2.49983145997272,
2.484027241970698,
5.2904045
],
[
2.49983145997272,
2.484027241970698,
8.91490... | [
[
4.9681543999999995,
0,
3.0421171918149193e-16
],
[
0.03150851994543997,
4.968054483941396,
3.04211719181492e-16
],
[
0,
0,
10.580809
]
] | [
3,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.586015 | 0 | 0.036163 | 65 | 65 | [
"Ag",
"F",
"Li"
] |
mp-755813 | mp-755813 | Sc6N2O5 | # generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47239985
_cell_length_b 5.47239985
_cell_length_c 7.02730306
_cell_angle_alpha 82.23424779
_cell_angle_beta 82.23424779
_cell_angle_gamma 47.66472506
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01155399
_cell_length_b 4.42237800
_cell_length_c 7.02730306
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.49476908
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2004735927373908e-15,
4.310011116959565,
1.3512548888980027
],
[
2.211188998351139,
2.0610332774703504,
0.6655557619326952
],
[
2.211188998351139,
3.5065854933248417,
3.5319811785863977
],
[
-1.2232119144711304e-15,
1.4442748938745928,
2.7558729255617... | [
[
4.42237799670228,
0,
2.7079255291405656e-16
],
[
-2.211188998351141,
4.950860387199436,
-0.7394489558518305
],
[
0,
0,
7.02730306
]
] | [
21,
21,
21,
21,
21,
21,
7,
7,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.192146 | 0 | 0 | 12 | 12 | [
"N",
"O",
"Sc"
] |
mp-29484 | mp-29484 | K4HgAs2 | # generated using pymatgen
data_K4HgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00616639
_cell_length_b 10.00616639
_cell_length_c 10.00616738
_cell_angle_alpha 33.76527149
_cell_angle_beta 33.76527149
_cell_angle_gamma 33.76527332
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K4HgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81182599
_cell_length_b 5.81182599
_cell_length_c 28.28035339
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6806941412124552,
1.0299881935784123,
4.468317807502154
],
[
6.4052029563433175,
3.925332552029884,
8.91350178106562
],
[
3.1445083504742697,
1.9270647741181193,
9.651250135865185
],
[
4.941388747081503,
3.0282559714901764,
3.73056945270259
],
[
... | [
[
5.561345542679687,
0,
1.6878261042838862
],
[
2.5245515548760857,
4.955320745608296,
1.6878261042838862
],
[
0,
0,
10.00616738
]
] | [
19,
19,
19,
19,
80,
33,
33
] | [
1,
1,
1
] | -0.438874 | 0.8264 | 0 | 166 | 166 | [
"K",
"Hg",
"As"
] |
mp-1077512 | mp-1077512 | LaGeIr | # generated using pymatgen
data_LaGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87528658
_cell_length_b 7.87528658
_cell_length_c 7.87528658
_cell_angle_alpha 148.03926643
_cell_angle_beta 148.03926643
_cell_angle_gamma 45.82740403
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33625800
_cell_length_b 4.33625800
_cell_length_c 14.50773201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0360301341754625,
1.033214685599904,
2.72631814948132
],
[
3.8217953077294204,
4.149198963955311,
5.470155139987145
],
[
0.46118261140398464,
2.7635955389933415,
1.6104174016189243
],
[
1.5888235671502502,
1.7249341128748727,
5.548060691754594
],
[... | [
[
4.168688040792754,
0,
-1.1938062990871705
],
[
-0.34187578219230824,
4.154645704473876,
-1.1938062996298442
],
[
0,
0,
7.875286580000001
]
] | [
57,
57,
32,
32,
77,
77
] | [
1,
1,
1
] | -0.849352 | 0 | 0 | 109 | 109 | [
"Ge",
"Ir",
"La"
] |
mp-1077341 | mp-1077341 | YbCu4Ni | # generated using pymatgen
data_YbCu4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87517740
_cell_length_b 4.87517740
_cell_length_c 4.87517740
_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_YbCu4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89454200
_cell_length_b 6.89454200
_cell_length_c 6.89454200
_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
],
[
2.8146821695521957,
3.4746994698275784,
4.8751774
],
[
2.1149219282784983,
1.4954786225901147,
3.6631571089973005
],
[
2.1149219282784983,
1.495478622590115,
6.0871976910027
],
[
4.2142026520995906,
1.4954786225901155,
4.8751... | [
[
4.22202747635577,
0,
2.4375887000000005
],
[
1.4073424921185897,
3.98056567851612,
2.4375887
],
[
0,
0,
4.875177399999999
]
] | [
70,
29,
29,
29,
29,
28
] | [
1,
1,
1
] | -0.163208 | 0 | 0.073662 | 216 | 216 | [
"Cu",
"Ni",
"Yb"
] |
mp-1209836 | mp-1209836 | NdZnGe | # generated using pymatgen
data_NdZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28751036
_cell_length_b 4.28751036
_cell_length_c 16.66188000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000563
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28751036
_cell_length_b 4.28751036
_cell_length_c 16.66188000
_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,
12.496410000000001
],
[
0,
0,
4.16547
],
[
0,
0,
0
],
[
0,
0,
8.33094
],
[
2.1437549975719614,
1.2376976653579452,
14.358758313240001
],
[
-9.887933060433565e-16,
2.4753953307158905,
2.3031216867600004
],
[
-... | [
[
4.287509995143923,
0,
1.2145527325771197e-15
],
[
-2.143754997571962,
3.7130929960738346,
2.625342919342558e-16
],
[
0,
0,
16.66188
]
] | [
60,
60,
60,
60,
30,
30,
30,
30,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.692598 | 0 | 0 | 194 | 194 | [
"Ge",
"Nd",
"Zn"
] |
mp-7462 | mp-7462 | Hg2SeO4 | # generated using pymatgen
data_Hg2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84605000
_cell_length_b 6.42865400
_cell_length_c 8.86581369
_cell_angle_alpha 87.74187165
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42865400
_cell_length_b 4.84605000
_cell_length_c 8.86581369
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.25812835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4955352035,
5.201450997580655,
4.420970572646784
],
[
4.4955352035,
1.2222108731602617,
8.624450885952802
],
[
0.3505147964999989,
1.2222108731602617,
4.191544040952803
],
[
0.35051479649999917,
5.201450997580655,
-0.011936272353216431
],
[
2.6... | [
[
4.84605,
0,
2.9673498105040156e-16
],
[
-3.9333584744038815e-16,
6.423661870740917,
-0.253299076400414
],
[
0,
0,
8.86581369
]
] | [
80,
80,
80,
80,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.916792 | 1.4363 | 0.015993 | 13 | 13 | [
"Hg",
"O",
"Se"
] |
mp-755453 | mp-755453 | MnP4 | # generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88903339
_cell_length_b 5.88903339
_cell_length_c 11.08526824
_cell_angle_alpha 88.73074475
_cell_angle_beta 88.73074475
_cell_angle_gamma 128.43294604
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12313200
_cell_length_b 10.60548799
_cell_length_c 11.08526824
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.91903837
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8373635154905053,
2.6513719987112108,
11.280939071339052
],
[
5.116484687320673,
0.9972446416432558,
8.574845621785402
],
[
1.2791211718301685,
2.6513719987112108,
5.607857730446349
],
[
2.5582423436603365,
4.305499355779165,
2.901764280892701
],
[... | [
[
5.116484687320673,
0,
0.26089444178540255
],
[
2.558242343660337,
5.3027439974224215,
0.1304472208927011
],
[
0,
0,
11.08526824
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] | [
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25,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.320923 | 0 | 0.040292 | 15 | 15 | [
"Mn",
"P"
] |
mp-1225837 | mp-1225837 | Cu4PtO5 | # generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18898200
_cell_length_b 4.23782100
_cell_length_c 10.77160180
_cell_angle_alpha 79.79455922
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23782100
_cell_length_b 5.18898200
_cell_length_c 10.77160180
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.20544078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.085386767026873,
2.594491,
10.396177055318116
],
[
0.4316250114921539,
2.594491,
2.0298892394363226
],
[
2.9396737976864995,
2.594491,
3.7539038022960045
],
[
1.2310997363672462,
2.594491,
6.266848508340228
],
[
3.7391485225615915,
2.594491... | [
[
4.170773534053746,
0,
-0.7508494893637654
],
[
-3.1773350985666155e-16,
5.188982,
3.1773350985666155e-16
],
[
0,
0,
10.7716018
]
] | [
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29,
29,
29,
29,
29,
29,
29,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.895529 | 0 | 0.010087 | 10 | 10 | [
"Cu",
"O",
"Pt"
] |
mp-634945 | mp-634945 | Eu2H6Ru | # generated using pymatgen
data_Eu2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28019827
_cell_length_b 5.28019827
_cell_length_c 5.28019827
_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_Eu2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46732801
_cell_length_b 7.46732801
_cell_length_c 7.46732801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5242619462795484,
1.0778159585188745,
2.640099135
],
[
4.5727858388386435,
3.2334478755566205,
7.920297404999999
],
[
4.687855421687178,
3.314814357897128,
5.280198269999999
],
[
2.2288581279950535,
3.3148143578971268,
6.699901019449708
],
[
2.... | [
[
4.5727858388386435,
0,
2.6400991350000003
],
[
1.5242619462795477,
4.3112638340754925,
2.640099135
],
[
0,
0,
5.280198269999999
]
] | [
63,
63,
1,
1,
1,
1,
1,
1,
44
] | [
1,
1,
1
] | -0.686409 | 0 | 0 | 225 | 225 | [
"Eu",
"H",
"Ru"
] |
mp-1215746 | mp-1215746 | ZnCdCu4(SnS4)2 | # generated using pymatgen
data_ZnCdCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55483300
_cell_length_b 5.55483300
_cell_length_c 11.01042800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_ZnCdCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55483300
_cell_length_b 5.55483300
_cell_length_c 11.01042800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.7774165,
2.7774165,
5.505214
],
[
0,
0,
0
],
[
2.7774165,
0,
2.78360135482
],
[
-1.7006771133120225e-16,
2.7774165,
8.22682664518
],
[
-1.7006771133120225e-16,
2.7774165,
2.78360135482
],
[
2.7774165,
0,
8.22682664518
... | [
[
5.554833,
0,
3.401354226624045e-16
],
[
-3.401354226624045e-16,
5.554833,
3.401354226624045e-16
],
[
0,
0,
11.010428
]
] | [
30,
48,
29,
29,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.678722 | 0.3931 | 0.005247 | 111 | 111 | [
"Cd",
"Cu",
"S",
"Sn",
"Zn"
] |
mp-1079297 | mp-1079297 | Si | # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20868060
_cell_length_b 7.20868060
_cell_length_c 6.36089532
_cell_angle_alpha 83.43841503
_cell_angle_beta 83.43841503
_cell_angle_gamma 31.15565378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_... | # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88776200
_cell_length_b 3.87174000
_cell_length_c 6.36089532
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.81296991
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
... | [
[
0.030725556380459762,
5.519717212981359,
0.11021122654674499
],
[
3.496150548953625,
0.7962617887239956,
5.3318584685557
],
[
1.9531396478394618,
4.128856529078817,
-0.20285412968206445
],
[
1.5737364574946229,
2.1871224726265366,
5.644923824784512
],
... | [
[
3.7295176905058764,
0,
-1.0397444041052755
],
[
-0.20264158517179204,
6.315979001705354,
-0.7268665007922779
],
[
0,
0,
7.2086806
]
] | [
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | 0.074418 | 0.2875 | 0.074418 | 12 | 12 | [
"Si"
] |
mp-1105355 | mp-1105355 | CaMn7O12 | # generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46526308
_cell_length_b 6.50817030
_cell_length_c 6.50828590
_cell_angle_alpha 109.59442073
_cell_angle_beta 109.34658703
_cell_angle_gamma 109.34649847
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63619952
_cell_length_b 10.63619952
_cell_length_c 6.46526308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
4.575813402111333,
2.659062036852871,
0.020401930288659213
],
[
1.5257207727247775,
2.659072673143563,
-2.1627763111959006
],
[
0.0013519621088917614,
5.31814002814178,
-0.0005648871867334559
],
[
1.5257207727247775,
2.6590726731... | [
[
6.100185264168764,
0,
-2.1418138192731306
],
[
-3.048743718719209,
5.318145346287126,
-2.1837388031186715
],
[
0,
0,
6.5081703
]
] | [
20,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.130814 | 0 | 0.021065 | 148 | 148 | [
"Ca",
"Mn",
"O"
] |
mp-975528 | mp-975528 | NdDyTl2 | # generated using pymatgen
data_NdDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45316507
_cell_length_b 5.45316507
_cell_length_c 5.45316507
_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_NdDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71194000
_cell_length_b 7.71194000
_cell_length_c 7.71194000
_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
],
[
3.1483863210999647,
2.226245317444751,
5.453165070000001
],
[
4.722579481649946,
3.3393679761671273,
8.179747605000001
],
[
1.5741931605499835,
1.1131226587223744,
2.7265825350000004
]
] | [
[
4.722579481649946,
0,
2.7265825350000004
],
[
1.5741931605499822,
4.452490634889504,
2.7265825350000004
],
[
0,
0,
5.45316507
]
] | [
60,
66,
81,
81
] | [
1,
1,
1
] | -0.361862 | 0 | 0 | 225 | 225 | [
"Dy",
"Nd",
"Tl"
] |
mp-4131 | mp-4131 | Sc(CoSi)2 | # generated using pymatgen
data_Sc(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49550283
_cell_length_b 5.49550283
_cell_length_c 5.49550283
_cell_angle_alpha 139.81120907
_cell_angle_beta 139.81120907
_cell_angle_gamma 58.14006310
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sc(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77615600
_cell_length_b 3.77615600
_cell_length_c 9.60642999
_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
],
[
0.5306049206201033,
2.635791511905673,
1.4503856820567564
],
[
2.5410638497041207,
0.8785971706352242,
1.4503856822498735
],
[
1.9164540774992977,
2.192672786090139,
-0.2569582086075671
],
[
1.1552146928249263,
1.3217158964507585... | [
[
3.5462933142461295,
0,
-1.297365732653568
],
[
-0.4746245439219054,
3.5143886825408974,
-1.2973657330398023
],
[
0,
0,
5.49550283
]
] | [
21,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.761663 | 0 | 0 | 139 | 139 | [
"Sc",
"Co",
"Si"
] |
mp-1113715 | mp-1113715 | Rb2NdAgBr6 | # generated using pymatgen
data_Rb2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13125422
_cell_length_b 8.13125422
_cell_length_c 8.13125422
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49933000
_cell_length_b 11.49933000
_cell_length_c 11.49933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.34729090638314,
1.6597853173210364,
4.065627109999999
],
[
7.041872719149421,
4.979355951963109,
12.19688133
],
[
4.69458181276628,
3.319570634642072,
8.131254219999999
],
[
0,
0,
0
],
[
3.518523344522947,
4.982768470575522,
6.094261200... | [
[
7.0418727191494215,
0,
4.065627109999999
],
[
2.3472909063831393,
6.639141269284146,
4.065627109999999
],
[
0,
0,
8.13125422
]
] | [
37,
37,
60,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.853417 | 3.3158 | 0.04462 | 225 | 225 | [
"Ag",
"Br",
"Nd",
"Rb"
] |
mp-555044 | mp-555044 | DyCuS2 | # generated using pymatgen
data_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95830500
_cell_length_b 6.25358300
_cell_length_c 13.47791600
_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_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95830500
_cell_length_b 6.25358300
_cell_length_c 13.47791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.98957625,
0.014620877053999998,
8.533246001248001
],
[
2.9687287500000004,
3.1414123770539994,
11.683627998752
],
[
2.96872875,
6.238962122946,
4.944669998752
],
[
0.9895762499999998,
3.112170622946,
1.7942880012480003
],
[
0.9895762499999999,
... | [
[
3.958305,
0,
2.423762774149482e-16
],
[
-3.829215202076151e-16,
6.253583,
3.829215202076151e-16
],
[
0,
0,
13.477916
]
] | [
66,
66,
66,
66,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.623681 | 1.6098 | 0 | 62 | 62 | [
"Cu",
"Dy",
"S"
] |
mp-1226193 | mp-1226193 | CrP8W3 | # generated using pymatgen
data_CrP8W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51058172
_cell_length_b 4.51058172
_cell_length_c 13.00052524
_cell_angle_alpha 85.01863626
_cell_angle_beta 85.01863626
_cell_angle_gamma 40.91311095
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrP8W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45226600
_cell_length_b 3.15287000
_cell_length_c 13.00052524
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.31758009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.080973014340022e-17,
3.7517701264354995,
7.498343763697737
],
[
-1.0631073919997416e-16,
1.261987962586884,
7.0874814467399805
],
[
1.5764350002435994,
1.267803342620278,
0.5238330114928124
],
[
-3.547738605816901e-17,
2.9311619340821666,
12.029132210... | [
[
3.1528700004871992,
0,
1.9305760771121814e-16
],
[
-1.5764350002436,
4.2079450313994515,
-0.3916615318432453
],
[
0,
0,
13.00052524
]
] | [
24,
15,
15,
15,
15,
15,
15,
15,
15,
74,
74,
74
] | [
1,
1,
1
] | -0.369117 | 0 | 0.02059 | 8 | 8 | [
"Cr",
"P",
"W"
] |
mp-861875 | mp-861875 | LiHf2Re | # generated using pymatgen
data_LiHf2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64348821
_cell_length_b 4.64348821
_cell_length_c 4.64348821
_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_LiHf2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56688400
_cell_length_b 6.56688400
_cell_length_c 6.56688400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.680919168022355,
1.895696123521603,
4.643488209999999
],
[
4.021378752033532,
2.843544185282405,
6.965232315
],
[
1.3404595840111773,
0.9478480617608017,
2.3217441049999996
],
[
0,
0,
0
]
] | [
[
4.021378752033531,
0,
2.3217441049999996
],
[
1.340459584011178,
3.791392247043207,
2.3217441049999996
],
[
0,
0,
4.64348821
]
] | [
3,
72,
72,
75
] | [
1,
1,
1
] | -0.207252 | 0 | 0 | 225 | 225 | [
"Li",
"Hf",
"Re"
] |
mp-1215465 | mp-1215465 | Zr2SiTe2As | # generated using pymatgen
data_Zr2SiTe2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75252400
_cell_length_b 3.75252400
_cell_length_c 10.27706200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zr2SiTe2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75252400
_cell_length_b 3.75252400
_cell_length_c 10.27706200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.876262,
0,
8.182360391974001
],
[
-1.1488791263309056e-16,
1.876262,
2.0947016080260004
],
[
1.8762619999999999,
1.876262,
2.297758252661811e-16
],
[
1.876262,
0,
3.4892783673020005
],
[
-1.1488791263309056e-16,
1.876262,
6.787783632698... | [
[
3.752524,
0,
2.297758252661811e-16
],
[
-2.297758252661811e-16,
3.752524,
2.297758252661811e-16
],
[
0,
0,
10.277062
]
] | [
40,
40,
14,
52,
52,
33
] | [
1,
1,
1
] | -0.97317 | 0 | 0 | 115 | 115 | [
"As",
"Si",
"Te",
"Zr"
] |
mp-8378 | mp-8378 | Tl3SbS4 | # generated using pymatgen
data_Tl3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44544800
_cell_length_b 6.72758815
_cell_length_c 12.16312597
_cell_angle_alpha 95.12517419
_cell_angle_beta 98.51234339
_cell_angle_gamma 105.58815349
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tl3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44544800
_cell_length_b 6.72758815
_cell_length_c 12.16312597
_cell_angle_alpha 95.12517419
_cell_angle_beta 98.51234339
_cell_angle_gamma 105.58815349
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.246322497035072,
1.6213869359061701,
-0.148592561732368
],
[
5.309980101829238,
2.7696010320159172,
7.452838097016292
],
[
3.2101927258096103,
4.79895580682335,
10.756658996424626
],
[
3.0118852639368283,
4.854986137939149,
5.243370241114168
],
[
... | [
[
6.374444928181117,
0,
-0.9540711599718483
],
[
-1.917929705336435,
6.420342742729519,
-0.6009883753358936
],
[
0,
0,
12.16312597
]
] | [
81,
81,
81,
81,
81,
81,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.548194 | 1.7043 | 0 | 2 | 2 | [
"S",
"Sb",
"Tl"
] |
mp-1218026 | mp-1218026 | Ta4(Pd3Rh)3 | # generated using pymatgen
data_Ta4(Pd3Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58578997
_cell_length_b 5.58578997
_cell_length_c 9.16017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999959
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ta4(Pd3Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58578997
_cell_length_b 5.58578997
_cell_length_c 9.16017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-6.367908051860093e-16,
3.2249573361543655,
4.580088000000001
],
[
2.7928950023079833,
1.6124786680771828,
1.1688940149659997e-15
],
[
0,
0,
2.4490463350079996
],
[
0,
0,
6.711129664992
],
[
-1.4131335696338178e-15,
1.6025844989698625,
9.... | [
[
5.5857900046159665,
0,
1.5823255272622523e-15
],
[
-2.7928950023079837,
4.837436004231549,
3.4203099037349456e-16
],
[
0,
0,
9.160176
]
] | [
73,
73,
73,
73,
46,
46,
46,
46,
46,
46,
46,
46,
46,
45,
45,
45
] | [
1,
1,
1
] | -0.498404 | 0 | 0.013607 | 187 | 187 | [
"Pd",
"Rh",
"Ta"
] |
mp-863737 | mp-863737 | Ho3In | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451100
_cell_length_b 4.82451100
_cell_length_c 4.82451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451100
_cell_length_b 4.82451100
_cell_length_c 4.82451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
-1.477080488400299e-16,
2.4122555,
2.4122555
],
[
2.4122555,
0,
2.4122555
],
[
2.4122555,
2.4122555,
2.954160976800598e-16
],
[
0,
0,
0
]
] | [
[
4.824511,
0,
2.954160976800598e-16
],
[
-2.954160976800598e-16,
4.824511,
2.954160976800598e-16
],
[
0,
0,
4.824511
]
] | [
67,
67,
67,
49
] | [
1,
1,
1
] | -0.257316 | 0 | 0.001816 | 221 | 221 | [
"Ho",
"In"
] |
mp-1216634 | mp-1216634 | TiNb | # generated using pymatgen
data_TiNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84206986
_cell_length_b 2.84206986
_cell_length_c 4.63939100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.52394141
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27960400
_cell_length_b 4.64259000
_cell_length_c 4.63939100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0.9461240348255003,
1.339328157668859,
2.3196955
],
[
0,
0,
0
]
] | [
[
2.84206986,
0,
1.7402658785010832e-16
],
[
-0.9498217903489994,
2.6786563153377183,
1.7402658785010832e-16
],
[
0,
0,
4.639391
]
] | [
22,
41
] | [
1,
1,
1
] | 0.034858 | 0 | 0.034858 | 65 | 65 | [
"Nb",
"Ti"
] |
mp-7000 | mp-7000 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02150261
_cell_length_b 5.02150261
_cell_length_c 5.51057000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000802
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02150261
_cell_length_b 5.02150261
_cell_length_c 5.51057000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-0.11898448992037913,
4.348749001151568,
5.510570000000001
],
[
3.82561874592177,
2.0713308929934975,
1.8368566666666686
],
[
1.3148677452807165,
2.277418108158071,
3.673713333333335
],
[
3.336918638903993,
0.6904073914228228,
1.1321851804900005
],
[... | [
[
5.021502001282107,
0,
1.4224757456440475e-15
],
[
-2.5107510006410534,
4.348749001151568,
3.07478354912329e-16
],
[
0,
0,
5.51057
]
] | [
14,
14,
14,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.256605 | 5.678 | 0.010574 | 152 | 152 | [
"Si",
"O"
] |
mp-1224092 | mp-1224092 | In5AgSe8 | # generated using pymatgen
data_In5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25985649
_cell_length_b 7.25985649
_cell_length_c 8.51025845
_cell_angle_alpha 89.71698251
_cell_angle_beta 90.28301749
_cell_angle_gamma 71.33329311
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46598547
_cell_length_b 11.79615001
_cell_length_c 8.51025845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.48539714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.213056119584637,
6.798312397668689,
4.290989772208755
],
[
2.3610435730952073,
3.515642043666182,
8.546118997208755
],
[
2.461211166855517,
3.4437552872417516,
4.290989772208755
],
[
1.240485397509942,
6.798986421982658,
6.472169791674772
],
[
... | [
[
7.259767921672774,
0,
0.03586054720875397
],
[
-2.323813570894234,
6.877799122123066,
0.03586054720875559
],
[
0,
0,
8.51025845
]
] | [
49,
49,
49,
49,
49,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.762232 | 0.2236 | 0 | 5 | 5 | [
"Ag",
"In",
"Se"
] |
mp-1223696 | mp-1223696 | InI2Br | # generated using pymatgen
data_InI2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23910100
_cell_length_b 7.36206482
_cell_length_c 8.41345047
_cell_angle_alpha 90.43234482
_cell_angle_beta 115.29189364
_cell_angle_gamma 119.40002454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InI2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23910100
_cell_length_b 7.36206482
_cell_length_c 8.41345047
_cell_angle_alpha 90.43234482
_cell_angle_beta 115.29189364
_cell_angle_gamma 119.40002454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6496950280012053,
1.8027506370543855,
5.520088608464694
],
[
-0.8808887354553867,
3.839855404467129,
6.52480685410925
],
[
2.756844344123978,
0.22448996261118334,
-0.395031646674941
],
[
-0.22293918113380962,
1.3886898656570192,
5.031729105624825
],
... | [
[
6.545182526893075,
0,
-3.0927607372466723
],
[
-4.023480412226775,
6.165104841984547,
-0.05555244052038635
],
[
0,
0,
8.41345047
]
] | [
49,
49,
53,
53,
53,
53,
35,
35
] | [
1,
1,
1
] | -0.927788 | 1.785 | 0.007773 | 1 | 1 | [
"Br",
"I",
"In"
] |
mp-1112889 | mp-1112889 | Cs2InBiCl6 | # generated using pymatgen
data_Cs2InBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11515199
_cell_length_b 8.11515199
_cell_length_c 8.11515199
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2InBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.47655800
_cell_length_b 11.47655800
_cell_length_c 11.47655800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.342642592970614,
1.6564984633859594,
4.0575759950000005
],
[
7.027927778911841,
4.969495390157873,
12.172727985
],
[
4.685285185941227,
3.3129969267719157,
8.115151990000001
],
[
0,
0,
0
],
[
3.4579559903431787,
5.048702520683137,
5.989... | [
[
7.02792777891184,
0,
4.0575759950000005
],
[
2.3426425929706136,
6.625993853543831,
4.0575759950000005
],
[
0,
0,
8.11515199
]
] | [
55,
55,
49,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.771611 | 1.7793 | 0.024267 | 225 | 225 | [
"Bi",
"Cl",
"Cs",
"In"
] |
mp-1113738 | mp-1113738 | Rb2MnAgF6 | # generated using pymatgen
data_Rb2MnAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20403000
_cell_length_b 6.20402949
_cell_length_c 6.20402971
_cell_angle_alpha 59.99999937
_cell_angle_beta 59.99999847
_cell_angle_gamma 59.99999729
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2MnAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77382288
_cell_length_b 8.77382288
_cell_length_c 8.77382288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.37284743917272,
3.799176748560022,
9.306043725856563
],
[
1.7909491463909064,
1.266392249520008,
3.1020145752855224
],
[
0,
0,
0
],
[
3.5818982927818133,
2.532784499040014,
6.204029150571043
],
[
2.596335396069383,
3.9265808744307327,
7... | [
[
5.372847438364474,
0,
3.1020142354363833
],
[
1.7909491471991508,
5.065568998080029,
3.1020145748328916
],
[
0,
0,
6.204029490872809
]
] | [
37,
37,
25,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.605428 | 0 | 0.020273 | 225 | 225 | [
"Ag",
"F",
"Mn",
"Rb"
] |
mp-1219667 | mp-1219667 | PuGa | # generated using pymatgen
data_PuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08814227
_cell_length_b 3.08814227
_cell_length_c 4.50750543
_cell_angle_alpha 89.94446009
_cell_angle_beta 90.05553991
_cell_angle_gamma 90.16556878
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08814227
_cell_length_b 3.08814227
_cell_length_c 4.50750543
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
1.5485308883417164,
1.5440639668755314,
2.2507592114934605
],
[
0,
0,
0
]
] | [
[
3.0881408191171444,
0,
-0.0029935035065394413
],
[
0.008920957566288124,
3.0881279337510628,
-0.0029935035065394413
],
[
0,
0,
4.50750543
]
] | [
94,
31
] | [
1,
1,
1
] | -0.345922 | 0 | 0.021695 | 123 | 123 | [
"Ga",
"Pu"
] |
mp-28160 | mp-28160 | Ca3C3Cl2 | # generated using pymatgen
data_Ca3C3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02627883
_cell_length_b 7.02627883
_cell_length_c 11.56697800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.10936501
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca3C3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86051600
_cell_length_b 13.51187600
_cell_length_c 11.56697800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.0952198077231892e-15,
4.637519056486284,
5.07894437002
],
[
1.9302579999949006,
2.1184189428119518,
6.488033629980001
],
[
1.9302579999949006,
2.1184189428119518,
10.862433370020002
],
[
-1.0952198077231892e-15,
4.637519056486284,
0.7045446299800009
... | [
[
3.860515999989802,
0,
1.0935951781467306e-15
],
[
-1.9302579999949026,
6.755937999298236,
4.3023549395381547e-16
],
[
0,
0,
11.566978
]
] | [
20,
20,
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.170948 | 1.3268 | 0 | 63 | 63 | [
"C",
"Ca",
"Cl"
] |
mp-20815 | mp-20815 | SnPbF4 | # generated using pymatgen
data_SnPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36847100
_cell_length_b 4.36847100
_cell_length_c 11.08537400
_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_SnPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36847100
_cell_length_b 4.36847100
_cell_length_c 11.08537400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3374585068295094e-16,
2.1842355,
1.5834791636560002
],
[
2.1842355,
0,
9.501894836344
],
[
-1.3374585068295094e-16,
2.1842355,
6.860937505332
],
[
2.1842355,
0,
4.224436494668
],
[
-1.3374585068295094e-16,
2.1842355,
3.705208661882
]... | [
[
4.368471,
0,
2.674917013659019e-16
],
[
-2.674917013659019e-16,
4.368471,
2.674917013659019e-16
],
[
0,
0,
11.085374
]
] | [
50,
50,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.594273 | 3.4455 | 0.031753 | 129 | 129 | [
"F",
"Pb",
"Sn"
] |
mp-27785 | mp-27785 | TiBr2 | # generated using pymatgen
data_TiBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49886837
_cell_length_b 3.49886837
_cell_length_c 7.06801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000700
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49886837
_cell_length_b 3.49886837
_cell_length_c 7.06801400
_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
],
[
1.7494339999011785,
1.0100363332615654,
5.376489821506
],
[
5.550277274670247e-16,
2.0200726665231308,
1.6915241784939996
]
] | [
[
3.498867999802356,
0,
9.911486375308017e-16
],
[
-1.7494339999011785,
3.030108999784697,
2.1424389749792085e-16
],
[
0,
0,
7.068014
]
] | [
22,
35,
35
] | [
1,
1,
1
] | -1.393769 | 0 | 0.073445 | 164 | 164 | [
"Ti",
"Br"
] |
mvc-10337 | mvc-10337 | CaHoV2O6 | # generated using pymatgen
data_CaHoV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58104300
_cell_length_b 5.34993000
_cell_length_c 9.27197990
_cell_angle_alpha 55.50744720
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaHoV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34993000
_cell_length_b 5.58104300
_cell_length_c 9.27197990
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.49255280
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.600766985093904,
1.6919434148369992,
5.709982682605106
],
[
5.275506568095294,
3.8890995851630006,
1.8539523877505242
],
[
0.11555944894399127,
4.5556714558680005,
5.721781351785216
],
[
2.7902990319453824,
1.0253715441319995,
1.8657510569306348
],
... | [
[
5.349479166002782,
0,
-0.06945255504432507
],
[
-3.417403222926871e-16,
5.581043,
3.417403222926871e-16
],
[
0,
0,
7.642608034664837
]
] | [
20,
20,
67,
67,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.122796 | 1.0773 | 0 | 7 | 7 | [
"Ca",
"Ho",
"O",
"V"
] |
mp-30763 | mp-30763 | LiPd2Pb | # generated using pymatgen
data_LiPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59649955
_cell_length_b 4.59649955
_cell_length_c 4.59649955
_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_LiPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50043200
_cell_length_b 6.50043200
_cell_length_c 6.50043200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.653790252522495,
1.8765130834054145,
4.596499549999999
],
[
3.9806853787837415,
2.8147696251081227,
6.894749324999999
],
[
1.326895126261247,
0.9382565417027072,
2.2982497749999995
],
[
0,
0,
0
]
] | [
[
3.9806853787837406,
0,
2.2982497749999995
],
[
1.3268951262612478,
3.7530261668108307,
2.2982497749999995
],
[
0,
0,
4.59649955
]
] | [
3,
46,
46,
82
] | [
1,
1,
1
] | -0.421529 | 0 | 0 | 225 | 225 | [
"Li",
"Pd",
"Pb"
] |
mp-971922 | mp-971922 | DyYAl2 | # generated using pymatgen
data_DyYAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09254768
_cell_length_b 5.09254768
_cell_length_c 5.09254768
_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_DyYAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20195000
_cell_length_b 7.20195000
_cell_length_c 7.20195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9401837739090033,
2.0790238844657116,
5.09254768
],
[
0,
0,
0
],
[
1.4700918869545017,
1.0395119422328558,
2.5462738400000005
],
[
4.410275660863505,
3.1185358266985674,
7.63882152
]
] | [
[
4.410275660863506,
0,
2.5462738400000005
],
[
1.470091886954501,
4.158047768931423,
2.54627384
],
[
0,
0,
5.092547679999999
]
] | [
66,
39,
13,
13
] | [
1,
1,
1
] | -0.405013 | 0 | 0.014309 | 225 | 225 | [
"Dy",
"Y",
"Al"
] |
mp-998604 | mp-998604 | RbPbCl3 | # generated using pymatgen
data_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54561361
_cell_length_b 7.54561361
_cell_length_c 10.75373700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.61863659
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33427200
_cell_length_b 14.45542200
_cell_length_c 10.75373700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.044536518953956e-15,
3.6455417853581813,
2.6884342499999994
],
[
2.167135999959097,
3.582169215304372,
8.06530275
],
[
0,
0,
5.3768685
],
[
0,
0,
0
],
[
-2.339825035224626e-15,
5.312324219220972,
5.979819779853
],
[
2.167135999... | [
[
4.334271999918197,
0,
1.2277993304261524e-15
],
[
-2.1671359999591018,
7.227711000662554,
4.620355777544602e-16
],
[
0,
0,
10.753737
]
] | [
37,
37,
82,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.866762 | 3.2997 | 0 | 63 | 63 | [
"Cl",
"Pb",
"Rb"
] |
mp-1173486 | mp-1173486 | SmBO3 | # generated using pymatgen
data_SmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29852900
_cell_length_b 8.03537732
_cell_length_c 8.86876500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.34055353
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29852900
_cell_length_b 6.78895700
_cell_length_c 8.86876500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.1492645004174156,
3.394478498904746,
1.0931819931610301e-15
],
[
0,
0,
0
],
[
0,
0,
4.4343825
],
[
2.1492645004174156,
3.394478498904746,
4.434382500000001
],
[
1.8605752930856336,
5.900947844582014,
2.2171912500000013
],
[
4.00... | [
[
4.298529,
0,
2.632089890446037e-16
],
[
8.3483062243034e-10,
6.788956997809492,
1.9231549972774564e-15
],
[
0,
0,
8.868765
]
] | [
62,
62,
62,
62,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.451782 | 4.6744 | 0.036508 | 62 | 62 | [
"B",
"O",
"Sm"
] |
mp-19929 | mp-19929 | MgInNi2 | # generated using pymatgen
data_MgInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36927785
_cell_length_b 4.36927785
_cell_length_c 4.36927785
_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_MgInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17909199
_cell_length_b 6.17909199
_cell_length_c 6.17909199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5226037428617687,
1.7837502128241223,
4.369277849999999
],
[
0,
0,
0
],
[
3.7839056142926535,
2.6756253192361843,
6.553916775
],
[
1.2613018714308841,
0.8918751064120601,
2.1846389249999985
]
] | [
[
3.7839056142926535,
0,
2.1846389250000002
],
[
1.2613018714308846,
3.5675004256482454,
2.1846389250000002
],
[
0,
0,
4.36927785
]
] | [
12,
49,
28,
28
] | [
1,
1,
1
] | -0.196308 | 0 | 0 | 225 | 225 | [
"Mg",
"In",
"Ni"
] |
mp-29946 | mp-29946 | IO2F | # generated using pymatgen
data_IO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62821700
_cell_length_b 5.77842200
_cell_length_c 7.96609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IO... | # generated using pymatgen
data_IO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62821700
_cell_length_b 5.77842200
_cell_length_c 7.96609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IO... | [
[
1.7069706774959998,
2.28212998468,
5.2698128099399995
],
[
4.521079177496,
0.60708101532,
2.6962851900600002
],
[
3.9212463225039995,
5.17134098468,
6.6793341900600005
],
[
1.1071378225039998,
3.4962920153200003,
1.2867638099400003
],
[
2.2948266... | [
[
5.628217,
0,
3.4462889669783593e-16
],
[
-3.5382630032113236e-16,
5.778422,
3.5382630032113236e-16
],
[
0,
0,
7.966098
]
] | [
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.136007 | 2.9217 | 0 | 19 | 19 | [
"F",
"I",
"O"
] |
mp-1238847 | mp-1238847 | Na(CrS2)2 | # generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38705737
_cell_length_b 7.38705737
_cell_length_c 5.63204082
_cell_angle_alpha 72.40560559
_cell_angle_beta 72.40560559
_cell_angle_gamma 26.44711787
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38237801
_cell_length_b 3.37959600
_cell_length_c 5.63204082
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.08995750
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4449724047568617,
2.6768250018937954,
-1.2377604340972714
],
[
0.7308571823275313,
1.0893232272206728,
3.110272429476199
],
[
2.159087627186192,
4.264326776566918,
1.8012640723292568
],
[
2.107888645643596,
0.003196129052261217,
1.5833791222189435
],... | [
[
3.289985767295011,
0,
-0.7730865325478437
],
[
-0.40004095778128745,
5.353650003787592,
-1.7024343356466998
],
[
0,
0,
7.38705737
]
] | [
11,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.038741 | 0 | 0.045577 | 12 | 12 | [
"Cr",
"Na",
"S"
] |
mp-1101049 | mp-1101049 | Ti5TlS8 | # generated using pymatgen
data_Ti5TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51277490
_cell_length_b 8.83031792
_cell_length_c 9.10345657
_cell_angle_alpha 104.05356426
_cell_angle_beta 101.04141887
_cell_angle_gamma 90.25229279
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti5TlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.86990347
_cell_length_b 3.51277490
_cell_length_c 8.83031792
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.37539999
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.3255195629216986,
7.240453926113137,
1.8582475008809134
],
[
2.6794268166945865,
4.316400768603521,
4.534141368628694
],
[
0.3102969053738296,
4.2373639823051255,
1.7522972897397255
],
[
2.6642041591467174,
1.31331082479551,
4.428191157487506
],
[
... | [
[
3.4477498956457353,
0,
-0.6727615886365933
],
[
-0.45802617357731934,
8.553764750908647,
-2.1442563229949876
],
[
0,
0,
9.10345657
]
] | [
22,
22,
22,
22,
22,
81,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.600158 | 0 | 0 | 12 | 12 | [
"S",
"Ti",
"Tl"
] |
mp-1111692 | mp-1111692 | K3TiF6 | # generated using pymatgen
data_K3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36646136
_cell_length_b 6.36646136
_cell_length_c 6.36646136
_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_K3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00353600
_cell_length_b 9.00353600
_cell_length_c 9.00353600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.513517269972026,
3.8986454497863607,
9.549692040000002
],
[
1.8378390899906756,
1.299548483262121,
3.1832306800000016
],
[
3.675678179981351,
2.5990969665242405,
6.3664613600000015
],
[
0,
0,
0
],
[
1.6227825110363263,
1.1474805179447205,
... | [
[
5.513517269972026,
0,
3.183230680000001
],
[
1.8378390899906756,
5.198193933048481,
3.1832306800000008
],
[
0,
0,
6.366461360000001
]
] | [
19,
19,
19,
22,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.27459 | 0 | 0.025831 | 225 | 225 | [
"F",
"K",
"Ti"
] |
mp-1598 | mp-1598 | Na3P | # generated using pymatgen
data_Na3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97119685
_cell_length_b 4.97119685
_cell_length_c 8.85318300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001126
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Na3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97119685
_cell_length_b 4.97119685
_cell_length_c 8.85318300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
6.639887249999999
],
[
0,
0,
2.213295750000001
],
[
2.485598001963961,
1.435061001184374,
3.721541712246001
],
[
-1.099563404745012e-16,
2.8701220023687486,
8.148133212246
],
[
-1.099563404745012e-16,
2.8701220023687486,
5.131641287... | [
[
4.971196003927922,
0,
1.408225216404292e-15
],
[
-2.485598001963961,
4.305183003553123,
3.0439801551419525e-16
],
[
0,
0,
8.853183
]
] | [
11,
11,
11,
11,
11,
11,
15,
15
] | [
1,
1,
1
] | -0.331796 | 0.4028 | 0 | 194 | 194 | [
"Na",
"P"
] |
mp-752397 | mp-752397 | Ba2SrI6 | # generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99448500
_cell_length_b 7.99448500
_cell_length_c 15.61652100
_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_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99448500
_cell_length_b 7.99448500
_cell_length_c 15.61652100
_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,
13.015199014425
],
[
0,
0,
2.6013219855750003
],
[
3.9972424999999996,
3.9972425,
5.206938514425001
],
[
3.9972424999999996,
3.9972425,
10.409582485575001
],
[
0,
0,
7.8082605
],
[
3.9972424999999996,
3.9972425,
4.89... | [
[
7.994485,
0,
4.895210233040764e-16
],
[
-4.895210233040764e-16,
7.994485,
4.895210233040764e-16
],
[
0,
0,
15.616521
]
] | [
56,
56,
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.996919 | 3.7685 | 0.024277 | 136 | 136 | [
"Ba",
"I",
"Sr"
] |
mp-1106211 | mp-1106211 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26953300
_cell_length_b 7.49649400
_cell_length_c 13.15211000
_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_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26953300
_cell_length_b 7.49649400
_cell_length_c 13.15211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.049227977285999716,
4.590942883528,
1.5202786991200004
],
[
0.04922797728599982,
2.905551116472,
11.63183130088
],
[
2.683994477286,
2.905551116472,
1.5202786991200004
],
[
2.6839944772859994,
4.590942883528,
11.63183130088
],
[
4.959679190067,... | [
[
5.269533,
0,
3.2266583607256747e-16
],
[
-4.590278690963669e-16,
7.496494,
4.590278690963669e-16
],
[
0,
0,
13.15211
]
] | [
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33,
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33,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.55622 | 3.0503 | 0.072865 | 56 | 56 | [
"As",
"O"
] |
mp-626506 | mp-626506 | NaHO | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97040227
_cell_length_b 5.97040227
_cell_length_c 3.35204038
_cell_angle_alpha 80.87722951
_cell_angle_beta 80.87722951
_cell_angle_gamma 34.93847214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39007400
_cell_length_b 3.58455400
_cell_length_c 3.35204038
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.56792076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.7689865099100408,
1.2332080832442265,
3.7900793164694835
],
[
2.556557479041437,
2.2177461235071316,
0.6570402782792655
],
[
1.5509743741912634,
0.6265754303272144,
1.7393681768991252
],
[
2.7357496036354965,
3.2238626587109733,
3.82115868407947
],
... | [
[
3.3096399975102866,
0,
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],
[
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3.4148591455825503,
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],
[
0,
0,
5.970402269999999
]
] | [
11,
11,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.479754 | 2.802 | 0.07206 | 8 | 8 | [
"H",
"Na",
"O"
] |
mp-558858 | mp-558858 | BaTbMn2O6 | # generated using pymatgen
data_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57073963
_cell_length_b 5.57073963
_cell_length_c 7.80752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.04492476
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80605000
_cell_length_b 7.94972600
_cell_length_c 7.80752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2923112286897314,
4.20110404103523,
7.807528
],
[
4.176838351463492,
1.3687091952434027,
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],
[
1.2295922794196654,
4.262689465988765,
3.9037640000000002
],
[
4.2395573007335585,
1.3071237702898695,
3.9037640000000002
],
[
4.094205375702... | [
[
5.57073963,
0,
3.4110942283814053e-16
],
[
-0.10159004984677578,
5.569813236278634,
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],
[
0,
0,
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]
] | [
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25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.693544 | 0 | 0.063274 | 65 | 65 | [
"Ba",
"Mn",
"O",
"Tb"
] |
mp-976142 | mp-976142 | PrDyTl2 | # generated using pymatgen
data_PrDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47401482
_cell_length_b 5.47401482
_cell_length_c 5.47401482
_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_PrDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74142600
_cell_length_b 7.74142600
_cell_length_c 7.74142600
_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
],
[
3.1604239298750008,
2.2347571922388507,
5.474014820000001
],
[
4.740635894812501,
3.352135788358276,
8.211022230000001
],
[
1.5802119649375017,
1.117378596119425,
2.7370074100000017
]
] | [
[
4.740635894812501,
0,
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],
[
1.5802119649374993,
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2.7370074100000004
],
[
0,
0,
5.47401482
]
] | [
59,
66,
81,
81
] | [
1,
1,
1
] | -0.364932 | 0 | 0 | 225 | 225 | [
"Pr",
"Dy",
"Tl"
] |
mp-760396 | mp-760396 | TaAlO4 | # generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50194449
_cell_length_b 5.50194449
_cell_length_c 5.50194449
_cell_angle_alpha 107.10388662
_cell_angle_beta 107.10388662
_cell_angle_gamma 114.31730937
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53734200
_cell_length_b 6.53734200
_cell_length_c 5.96757000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1988107279645184,
1.0501386384749596,
1.1707934939337352
],
[
2.3621548124463874,
4.3556907243962995,
2.303615473732037
],
[
-0.8399663411573949,
3.299447833069338,
1.1373042560328932
],
[
1.1917890831202052,
2.1975971377622256,
3.8882765010390705
],... | [
[
5.258610357314668,
0,
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],
[
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4.407402781228453,
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],
[
0,
0,
5.50194449
]
] | [
73,
73,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.346549 | 2.5896 | 0.055539 | 109 | 109 | [
"Ta",
"Al",
"O"
] |
mp-554462 | mp-554462 | TiS | # generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25400972
_cell_length_b 3.25400972
_cell_length_c 6.48386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999429
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25400972
_cell_length_b 3.25400972
_cell_length_c 6.48386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0,
0,
0
],
[
0,
0,
3.241934
],
[
1.6270050004212875,
0.9393516668697388,
4.862901000000001
],
[
6.937409905485831e-16,
1.8787033337394776,
1.6209670000000012
]
] | [
[
3.2540100008425745,
0,
9.21786011655457e-16
],
[
-1.6270050004212868,
2.818055000609216,
1.992506293996188e-16
],
[
0,
0,
6.483868
]
] | [
22,
22,
16,
16
] | [
1,
1,
1
] | -1.669551 | 0 | 0.050282 | 194 | 194 | [
"Ti",
"S"
] |
mp-643392 | mp-643392 | Ca(HO)2 | # generated using pymatgen
data_Ca(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16556900
_cell_length_b 5.46806500
_cell_length_c 6.05060471
_cell_angle_alpha 76.27552470
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46806500
_cell_length_b 6.16556900
_cell_length_c 6.05060471
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.72447530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6984323511514406,
4.045968958288285,
2.6443632195480005
],
[
2.616345149211258,
4.770801538692036,
5.727147719548
],
[
3.3341076490903587,
1.8318780396985954,
3.5212057804519996
],
[
1.416194851030541,
1.107045459294845,
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],
[
... | [
[
5.468065,
0,
3.348224149889836e-16
],
[
-1.435524999758201,
5.8778469979868815,
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],
[
0,
0,
6.165569
]
] | [
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20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.130297 | 4.2958 | 0.035378 | 14 | 14 | [
"Ca",
"H",
"O"
] |
mp-21003 | mp-21003 | Y2ReC2 | # generated using pymatgen
data_Y2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12990000
_cell_length_b 6.59519800
_cell_length_c 9.90978200
_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_Y2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12990000
_cell_length_b 6.59519800
_cell_length_c 9.90978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8474250000000003,
3.508981691098,
7.759379125564
],
[
1.2824749999999996,
6.383815308901999,
2.804488125564
],
[
3.847425,
4.4889489715219995,
4.403005330638001
],
[
1.2824749999999998,
5.403848028478,
9.357896330637999
],
[
3.8474250000000003,... | [
[
5.1299,
0,
3.1411578074730035e-16
],
[
-4.0383940602215126e-16,
6.595198,
4.0383940602215126e-16
],
[
0,
0,
9.909782
]
] | [
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39,
39,
39,
39,
39,
39,
39,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.419833 | 0 | 0 | 62 | 62 | [
"Y",
"Re",
"C"
] |
mp-19054 | mp-19054 | BaMnCO3F2 | # generated using pymatgen
data_BaMnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97843200
_cell_length_b 4.97843100
_cell_length_c 10.15015700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999339
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaMnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97843150
_cell_length_b 4.97843150
_cell_length_c 10.15015700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
5.0750785
],
[
0,
0,
0
],
[
2.489216332031165,
1.4371493354715978,
7.612617750000001
],
[
6.666666003126048e-7,
2.8742986709431957,
2.537539250000001
],
[
2.489216332031165,
1.4371493354715978,
2.537539250000001
],
[
6.66666... | [
[
4.97843199739573,
0,
1.4102750065270417e-15
],
[
-2.489214998697965,
4.3114480064147935,
3.0484097944629785e-16
],
[
0,
0,
10.150157
]
] | [
56,
56,
25,
25,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.795436 | 4.0613 | 0.024696 | 176 | 176 | [
"Ba",
"C",
"F",
"Mn",
"O"
] |
mp-1020596 | mp-1020596 | NaGa(GeO3)2 | # generated using pymatgen
data_NaGa(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74099066
_cell_length_b 6.74099066
_cell_length_c 5.55865928
_cell_angle_alpha 76.79740211
_cell_angle_beta 76.79740211
_cell_angle_gamma 83.08576587
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaGa(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09071800
_cell_length_b 8.94098600
_cell_length_c 5.55865928
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.76739545
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.7730173470312989,
1.9767911328516594,
5.267713731302389
],
[
5.029750722933741,
4.569004918896587,
3.5543508258067646
],
[
2.612199268116708,
5.9257389749503435,
1.6905729195645502
],
[
4.190568801848333,
0.6200570767979037,
7.131491637544604
],
[
... | [
[
5.4117358443228705,
0,
1.2695700620293229
],
[
1.3910322256421697,
6.545796051748248,
0.8115038350798325
],
[
0,
0,
6.74099066
]
] | [
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31,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.175326 | 2.6513 | 0.012766 | 15 | 15 | [
"Ga",
"Ge",
"Na",
"O"
] |
mp-999143 | mp-999143 | SrPd | # generated using pymatgen
data_SrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10746359
_cell_length_b 6.10746359
_cell_length_c 4.55103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.07800770
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26996800
_cell_length_b 11.44429200
_cell_length_c 4.55103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.444801112833956,
3.4132754999999997,
3.125230851604387
],
[
0.5557762030289367,
1.1377585,
1.489581456927667
],
[
2.289530397868334,
3.4132754999999997,
0.028894906729894684
],
[
1.7110469179945598,
1.1377585,
4.58591740180216
]
] | [
[
4.000577315862892,
0,
-1.4926512814679456
],
[
7.318620854848461e-16,
4.551034,
2.7867046104553876e-16
],
[
0,
0,
6.10746359
]
] | [
38,
38,
46,
46
] | [
1,
1,
1
] | -0.60658 | 0 | 0 | 63 | 63 | [
"Pd",
"Sr"
] |
mp-1206769 | mp-1206769 | Tm2MgNi2 | # generated using pymatgen
data_Tm2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23625400
_cell_length_b 7.23625400
_cell_length_c 3.71117800
_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_Tm2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23625400
_cell_length_b 7.23625400
_cell_length_c 3.71117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8555889999999997,
4.877032580888,
1.2589055808880005
],
[
1.8555889999999995,
2.359221419112,
5.977348419112
],
[
1.8555889999999997,
1.2589055808879999,
2.3592214191120005
],
[
1.8555889999999993,
5.977348419111999,
4.877032580888001
],
[
0,
... | [
[
3.711178,
0,
2.272441129383038e-16
],
[
-4.430927649458615e-16,
7.236254,
4.430927649458615e-16
],
[
0,
0,
7.236254
]
] | [
69,
69,
69,
69,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.407347 | 0 | 0 | 127 | 127 | [
"Mg",
"Ni",
"Tm"
] |
mp-558435 | mp-558435 | KYb2F7 | # generated using pymatgen
data_KYb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34966500
_cell_length_b 6.03297800
_cell_length_c 6.93421587
_cell_angle_alpha 66.87846836
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KYb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03297800
_cell_length_b 4.34966500
_cell_length_c 6.93421587
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.12153164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.19028251008,
0,
3.4671079349999996
],
[
0.03778119018999978,
1.6322481010426575,
0.7415998299444339
],
[
0.03778119018999963,
3.9161248650931326,
3.8235696122417213
],
[
0.022626957329999867,
4.9761637137652395,
-1.0721727395438057
],
[
0.01482... | [
[
4.349665,
0,
2.663401659806636e-16
],
[
-3.3973985967269505e-16,
5.54837296613579,
-2.3690464278138452
],
[
0,
0,
6.93421587
]
] | [
19,
70,
70,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.306936 | 0 | 0.037423 | 3 | 3 | [
"F",
"K",
"Yb"
] |
mp-23235 | mp-23235 | UCl4 | # generated using pymatgen
data_UCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08209524
_cell_length_b 7.08209524
_cell_length_c 7.08209524
_cell_angle_alpha 107.58358907
_cell_angle_beta 107.58358907
_cell_angle_gamma 113.31626906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36708800
_cell_length_b 8.36708800
_cell_length_c 7.78511200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UC... | [
[
4.158766236211936,
1.4248882440932962,
1.4015688797372872
],
[
0,
0,
0
],
[
-0.9170275198556604,
2.148144418136123,
1.2525827862391072
],
[
-0.28740103883618273,
1.8020732609637202,
4.793627603152128
],
[
0.8276317183309914,
5.322367959502759... | [
[
6.7512001671882915,
0,
-2.139478740053629
],
[
-3.618535556717129,
5.699552976373184,
-2.1394787408899623
],
[
0,
0,
7.08209524
]
] | [
92,
92,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.191054 | 0 | 0 | 141 | 141 | [
"Cl",
"U"
] |
mp-864974 | mp-864974 | Hf2CuOs | # generated using pymatgen
data_Hf2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60123009
_cell_length_b 4.60123009
_cell_length_c 4.60123009
_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_Hf2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50712200
_cell_length_b 6.50712200
_cell_length_c 6.50712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9847821465973583,
2.817666477410081,
6.901845134999999
],
[
1.3282607155324533,
0.9392221591366954,
2.3006150450000016
],
[
2.6565214310649057,
1.8784443182733883,
4.6012300900000005
],
[
0,
0,
0
]
] | [
[
3.9847821465973583,
0,
2.3006150450000002
],
[
1.328260715532452,
3.756888636546773,
2.3006150450000002
],
[
0,
0,
4.601230089999999
]
] | [
72,
72,
29,
76
] | [
1,
1,
1
] | -0.427814 | 0 | 0.012213 | 225 | 225 | [
"Hf",
"Cu",
"Os"
] |
mp-696597 | mp-696597 | B5H9 | # generated using pymatgen
data_B5H9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81015185
_cell_length_b 5.81015185
_cell_length_c 5.81015185
_cell_angle_alpha 102.15931241
_cell_angle_beta 102.15931241
_cell_angle_gamma 125.36187854
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_B5H9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30033200
_cell_length_b 7.30033200
_cell_length_c 5.33308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B5... | [
[
3.648768752355293,
6.497915026849648e-17,
1.8848074613855894
],
[
6.613039771323689,
4.268738116893055,
4.421558991931724
],
[
5.063933771609256,
0.8933761421222195,
7.420448630214795
],
[
4.243912480761957,
0.8933761421222196,
3.197762939813985
],
[... | [
[
4.738254581237574,
0,
2.4475921042944235
],
[
2.3691272905315306,
5.162114259015275,
1.223796052102137
],
[
0,
0,
5.81015185
]
] | [
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.163283 | 5.7318 | 0.02033 | 107 | 107 | [
"B",
"H"
] |
mp-1188928 | mp-1188928 | In9Cu11 | # generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39904300
_cell_length_b 7.53028800
_cell_length_c 10.40321756
_cell_angle_alpha 89.39468633
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53028800
_cell_length_b 4.39904300
_cell_length_c 10.40321756
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.60531367
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.411012264356674e-16,
2.3043579019503033,
8.916220990095393
],
[
-3.19970196323834e-16,
5.225509862053446,
1.4074426915504457
],
[
2.1995214999999995,
6.037478092649262,
3.494040965117202
],
[
2.1995215,
1.4923896713544875,
6.829622716528638
],
[
... | [
[
4.399043,
0,
2.693636964630785e-16
],
[
-4.610714227595015e-16,
7.5298677640037495,
-0.07955387835415881
],
[
0,
0,
10.40321756
]
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | 0.010057 | 0 | 0.01519 | 10 | 10 | [
"Cu",
"In"
] |
mp-863670 | mp-863670 | Pm2CuRh | # generated using pymatgen
data_Pm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00953759
_cell_length_b 5.00953759
_cell_length_c 5.00953759
_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_Pm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08455600
_cell_length_b 7.08455600
_cell_length_c 7.08455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.338386814153075,
3.06770273569794,
7.514306385
],
[
1.446128938051025,
1.0225675785659805,
2.5047687950000004
],
[
2.8922578761020494,
2.04513515713196,
5.00953759
],
[
0,
0,
0
]
] | [
[
4.338386814153074,
0,
2.5047687950000004
],
[
1.4461289380510256,
4.09027031426392,
2.5047687950000004
],
[
0,
0,
5.00953759
]
] | [
61,
61,
29,
45
] | [
1,
1,
1
] | -0.442002 | 0 | 0 | 225 | 225 | [
"Cu",
"Pm",
"Rh"
] |
mp-4093 | mp-4093 | Cu3(PO4)2 | # generated using pymatgen
data_Cu3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90924900
_cell_length_b 5.61087891
_cell_length_c 6.25041956
_cell_angle_alpha 106.53278663
_cell_angle_beta 87.18385230
_cell_angle_gamma 112.39300060
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cu3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90924900
_cell_length_b 5.61087891
_cell_length_c 6.25041956
_cell_angle_alpha 106.53278663
_cell_angle_beta 87.18385230
_cell_angle_gamma 112.39300060
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.221534132060448,
3.9242049799392005,
5.681647236846118
],
[
1.7433361656587913,
1.043960642174819,
2.406623888424658
],
[
0,
0,
0
],
[
4.5291158624398715,
3.3172789630448856,
2.5702600571514957
],
[
2.4357544352793683,
1.6508866590691338,
... | [
[
4.9033202488223635,
0,
0.24119759843247582
],
[
2.0615500488968768,
4.96816562211402,
1.596653966838298
],
[
0,
0,
6.25041956
]
] | [
29,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.867173 | 0 | 0 | 2 | 2 | [
"Cu",
"O",
"P"
] |
mp-864674 | mp-864674 | Ho2AlZn | # generated using pymatgen
data_Ho2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06248575
_cell_length_b 5.06248575
_cell_length_c 5.06248575
_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_Ho2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15943601
_cell_length_b 7.15943601
_cell_length_c 7.15943601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3842412657967165,
3.100126729402751,
7.593728625
],
[
1.4614137552655724,
1.033375576467584,
2.5312428750000002
],
[
2.9228275105311443,
2.0667511529351668,
5.06248575
],
[
0,
0,
0
]
] | [
[
4.3842412657967165,
0,
2.5312428750000002
],
[
1.4614137552655724,
4.133502305870334,
2.5312428750000002
],
[
0,
0,
5.06248575
]
] | [
67,
67,
13,
30
] | [
1,
1,
1
] | -0.381318 | 0 | 0.000876 | 225 | 225 | [
"Ho",
"Al",
"Zn"
] |
mp-1225482 | mp-1225482 | LaCeAl2O6 | # generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38443252
_cell_length_b 5.38443252
_cell_length_c 5.38443281
_cell_angle_alpha 60.09763848
_cell_angle_beta 60.09763848
_cell_angle_gamma 60.09762702
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39237654
_cell_length_b 5.39237654
_cell_length_c 13.17937219
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.110225104466326,
2.2008861296550424,
5.376482386731502
],
[
1.5554733383452812,
1.100698367618561,
2.688864865322613
],
[
4.664976870587371,
3.301073891691524,
8.064099908140392
],
[
4.5839660496635375,
0.11824040642958822,
... | [
[
4.667636414905576,
0,
2.6842659817315013
],
[
1.552813794027077,
4.401772259310085,
2.6842659817315013
],
[
0,
0,
5.38443281
]
] | [
57,
58,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.666583 | 0.0268 | 0.005069 | 155 | 155 | [
"Al",
"Ce",
"La",
"O"
] |
mp-974325 | mp-974325 | NdDy3 | # generated using pymatgen
data_NdDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28386601
_cell_length_b 7.28386601
_cell_length_c 5.73622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28386601
_cell_length_b 7.28386601
_cell_length_c 5.73622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.302167250000001,
2.102670999747938,
3.641933006834927
],
[
1.4340557500000015,
4.205341999495876,
3.6698537277156295e-9
],
[
1.4340557500000004,
1.0427713208919958,
1.8061329102806252
],
[
1.4340557500000015,
4.222476665472821,
3.641936650617811
],
... | [
[
5.736223,
0,
3.512423568072714e-16
],
[
2.415066112132917e-15,
6.308012999243813,
-3.641932999495219
],
[
0,
0,
7.28386601
]
] | [
60,
60,
66,
66,
66,
66,
66,
66
] | [
1,
1,
1
] | 0.021062 | 0 | 0.021062 | 194 | 194 | [
"Nd",
"Dy"
] |
mp-1205514 | mp-1205514 | Ba2PuTaO6 | # generated using pymatgen
data_Ba2PuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10192281
_cell_length_b 6.10192281
_cell_length_c 6.10192281
_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_Ba2PuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62942199
_cell_length_b 8.62942199
_cell_length_c 8.62942199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.284420165391726,
3.7366493335874265,
9.152884215000002
],
[
1.7614733884639069,
1.245549777862477,
3.050961405000001
],
[
3.5229467769278164,
2.4910995557249516,
6.101922810000002
],
[
0,
0,
0
],
[
2.5869773231271878,
3.814760251256739,
... | [
[
5.284420165391726,
0,
3.0509614050000007
],
[
1.7614733884639087,
4.982199111449901,
3.0509614050000002
],
[
0,
0,
6.10192281
]
] | [
56,
56,
94,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.384492 | 0 | 0.009338 | 225 | 225 | [
"Ba",
"O",
"Pu",
"Ta"
] |
mp-1029026 | mp-1029026 | MoW3(SeS)4 | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25338024
_cell_length_b 3.25338024
_cell_length_c 36.88149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25338024
_cell_length_b 3.25338024
_cell_length_c 36.88149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-4.904735878349973e-16,
1.8783400026713282,
26.488657805740004
],
[
1.6266900022262913,
0.9391700013356641,
33.417842253978
],
[
1.6266900022262913,
0.9391700013356641,
19.560247868876
],
[
-4.904735878349973e-16,
1.8783400026713282,
12.63025202777
],
... | [
[
3.2533800044525836,
0,
9.216075482028134e-16
],
[
-1.6266900022262927,
2.817510004006992,
1.9921208486626237e-16
],
[
0,
0,
36.881494
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.027509 | 0.8002 | 0.076571 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
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