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-1105620 | mp-1105620 | Na4Sr(SiO3)3 | # generated using pymatgen
data_Na4Sr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69399859
_cell_length_b 6.70421804
_cell_length_c 6.69989602
_cell_angle_alpha 109.54959661
_cell_angle_beta 109.48786790
_cell_angle_gamma 109.37147165
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Na4Sr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74498817
_cell_length_b 10.93478800
_cell_length_c 6.69399859
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.25257396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
-1.567044175965952,
2.7169014451031055,
2.2717194360918374
],
[
3.077165714037199,
0.1353928502805023,
5.3626483644767475
],
[
0.09293659234109368,
0.12758025030677472,
3.616144837728723
],
[
4.742768395673837,
2.429406525817633,
3.3829442995361614
],
... | [
[
6.310514183898607,
0,
-2.233165434475574
],
[
-3.157758912741816,
5.474842308148089,
-2.2233459084728966
],
[
0,
0,
6.699896158125352
]
] | [
11,
11,
11,
11,
38,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.877108 | 4.429 | 0.040536 | 5 | 5 | [
"Na",
"O",
"Si",
"Sr"
] |
mp-1205969 | mp-1205969 | CeMgCu | # generated using pymatgen
data_CeMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67850304
_cell_length_b 7.67850304
_cell_length_c 4.16673900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67850304
_cell_length_b 7.67850304
_cell_length_c 4.16673900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.166739000000001,
2.7979739300837614,
1.6154115870746384
],
[
4.166739000000002,
6.649778093277815,
0.6084302672676634
],
[
4.1667390000000015,
3.851804163194056,
5.454663272425985
],
[
2.0833695000000017,
5.064863332747888,
2.9242012681746044
],
[
... | [
[
4.166739,
0,
2.5513917896162213e-16
],
[
2.5459132262733574e-15,
6.649778093277815,
-3.839250476615857
],
[
0,
0,
7.678503040000001
]
] | [
58,
58,
58,
12,
12,
12,
29,
29,
29
] | [
1,
1,
1
] | -0.073775 | 0 | 0.029331 | 189 | 189 | [
"Ce",
"Cu",
"Mg"
] |
mvc-5791 | mvc-5791 | Mg2CoIrO6 | # generated using pymatgen
data_Mg2CoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24761300
_cell_length_b 5.03898700
_cell_length_c 8.93020188
_cell_angle_alpha 55.76322242
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2CoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03898700
_cell_length_b 5.24761300
_cell_length_c 8.93020188
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.23677758
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.975894019170222,
4.911272492378,
1.837654374787281
],
[
2.582571438651582,
2.2874659923780003,
1.8688189873061987
],
[
2.456405533229621,
2.960147007622,
5.524021715897174
],
[
0.0630829527109805,
0.336340507622,
5.555186328416092
],
[
-1.60661... | [
[
5.038976971881203,
0,
0.010053010491793154
],
[
-3.21323623180702e-16,
5.247613,
3.21323623180702e-16
],
[
0,
0,
7.382787692711579
]
] | [
12,
12,
12,
12,
27,
27,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.884871 | 0 | 0.063133 | 14 | 14 | [
"Co",
"Ir",
"Mg",
"O"
] |
mp-999448 | mp-999448 | NaYSe2 | # generated using pymatgen
data_NaYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44564070
_cell_length_b 7.44564070
_cell_length_c 7.44564145
_cell_angle_alpha 32.30640204
_cell_angle_beta 32.30640204
_cell_angle_gamma 32.30640608
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14285385
_cell_length_b 4.14285385
_cell_length_c 21.15297638
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9010158999075757,
1.7686480192309881,
4.875390861744284
],
[
4.3918711789972775,
2.6775703854979462,
7.173785266148367
],
[
1.4101606208178734,
0.8597256529640294,
2.576996457340202
]
] | [
[
3.9792987924726786,
0,
1.1525701367442858
],
[
1.8227330073424721,
3.5372960384619754,
1.1525701367442858
],
[
0,
0,
7.44564145
]
] | [
11,
39,
34,
34
] | [
1,
1,
1
] | -1.944563 | 1.8697 | 0 | 166 | 166 | [
"Na",
"Se",
"Y"
] |
mp-1246068 | mp-1246068 | Ca4RuN4 | # generated using pymatgen
data_Ca4RuN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07301038
_cell_length_b 6.05237532
_cell_length_c 8.70994775
_cell_angle_alpha 68.92755769
_cell_angle_beta 78.27185333
_cell_angle_gamma 69.37874362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca4RuN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05237532
_cell_length_b 6.07301038
_cell_length_c 8.63635682
_cell_angle_alpha 87.60352000
_cell_angle_beta 109.76664551
_cell_angle_gamma 110.62125638
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.8942956424818895,
4.434704975242026,
9.005056797329289
],
[
1.982966912619395,
1.2272734596013446,
1.932092148588306
],
[
2.6768997917323185,
4.1186590009875035,
0.7390063095080532
],
[
5.2003627633689655,
1.5433194338558662,
10.19814263640954
],
[... | [
[
5.695756077137726,
0,
2.046853615648604
],
[
2.181506477963559,
5.661978434843371,
0.25393850743710744
],
[
0,
0,
8.636356822831884
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
44,
44,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.771373 | 0 | 0.011782 | 2 | 2 | [
"Ca",
"N",
"Ru"
] |
mp-752548 | mp-752548 | LiV2O4 | # generated using pymatgen
data_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95392600
_cell_length_b 5.19468400
_cell_length_c 5.31283279
_cell_angle_alpha 89.29973989
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19468400
_cell_length_b 5.95392600
_cell_length_c 5.31283279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.70026011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.146667014222432,
4.988350838784675,
1.4884815000000007
],
[
0.9830859858749403,
0.3240851579827998,
4.4654445
],
[
-0.032465499951313564,
2.6562179983837373,
1.6265859176696505e-16
],
[
2.5052761525327885,
2.5526573710627516,
1.4884815000000002
],
... | [
[
5.194684,
0,
3.1808265665909843e-16
],
[
-0.06493099990262713,
5.312435996767475,
3.253171835339301e-16
],
[
0,
0,
5.953926
]
] | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.451573 | 0.8305 | 0.066211 | 11 | 11 | [
"Li",
"O",
"V"
] |
mp-1206105 | mp-1206105 | CaInI3 | # generated using pymatgen
data_CaInI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91148753
_cell_length_b 7.91148753
_cell_length_c 11.72547600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.05750644
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaInI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61859600
_cell_length_b 15.13390600
_cell_length_c 11.72547600
_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,
5.862738
],
[
2.309297999707263,
3.8089619970948103,
8.794107000000002
],
[
4.267194389093494e-17,
3.757991001694962,
2.931369000000002
],
[
3.2700582802024654e-16,
5.490248149989912,
11.076412276020001
],
[
2.3... | [
[
4.618595999414526,
0,
1.3083417643602172e-15
],
[
-2.309297999707263,
7.566952998789772,
4.84438894005435e-16
],
[
0,
0,
11.725476
]
] | [
20,
20,
49,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.377803 | 2.8019 | 0.02131 | 63 | 63 | [
"Ca",
"I",
"In"
] |
mp-27257 | mp-27257 | PBr3 | # generated using pymatgen
data_PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96102800
_cell_length_b 9.35527200
_cell_length_c 10.97076500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96102800
_cell_length_b 9.35527200
_cell_length_c 10.97076500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0.19768623417199996,
0.462281410608,
2.74269125
],
[
3.678200234171999,
4.215354589392,
8.22807375
],
[
3.2828277658279994,
5.139917410608,
2.7426912500000005
],
[
6.763341765827999,
8.892990589392,
8.228073750000002
],
[
0.9638239368799999,
... | [
[
6.961028,
0,
4.2624003294875506e-16
],
[
-5.728451954976429e-16,
9.355272,
5.728451954976429e-16
],
[
0,
0,
10.970765
]
] | [
15,
15,
15,
15,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.788053 | 3.3482 | 0 | 62 | 62 | [
"P",
"Br"
] |
mp-867893 | mp-867893 | SmI3 | # generated using pymatgen
data_SmI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29408430
_cell_length_b 11.29408430
_cell_length_c 4.08679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000174
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29408430
_cell_length_b 11.29408430
_cell_length_c 4.08679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.021698750000002,
6.520642496526326,
1.9802362884098786e-7
],
[
3.0650962500000016,
3.2603212482631636,
5.6470422490118155
],
[
3.0650962500000034,
7.701863405414567,
-2.0459344311334924
],
[
3.065096250000002,
4.158200678749846,
1.26279272288605e-7
]... | [
[
4.086795,
0,
2.502440207760704e-16
],
[
3.7447091638640366e-15,
9.78096374478949,
-5.6470418529645565
],
[
0,
0,
11.2940843
]
] | [
62,
62,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.679603 | 2.1171 | 0 | 194 | 194 | [
"Sm",
"I"
] |
mp-21408 | mp-21408 | Gd(SiOs)2 | # generated using pymatgen
data_Gd(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70465345
_cell_length_b 5.70465345
_cell_length_c 5.70465345
_cell_angle_alpha 136.97282788
_cell_angle_beta 136.97282788
_cell_angle_gamma 62.47986029
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18404200
_cell_length_b 4.18404200
_cell_length_c 9.75499200
_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
],
[
2.067830698227895,
2.418506856827417,
-0.4588075589980489
],
[
1.2198832444230254,
1.4267589671119252,
3.094701858688332
],
[
2.7681997146380923,
0.9613164559848355,
1.3179471496230148
],
[
0.5195142280128284,
2.8839493679545063,... | [
[
3.892542457950724,
0,
-1.5343795755991116
],
[
-0.6048285152998036,
3.845265823939342,
-1.5343795747106057
],
[
0,
0,
5.70465345
]
] | [
64,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.721065 | 0 | 0 | 139 | 139 | [
"Gd",
"Os",
"Si"
] |
mp-1226702 | mp-1226702 | CeGaCu4 | # generated using pymatgen
data_CeGaCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12876049
_cell_length_b 5.12876049
_cell_length_c 4.15150500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89704003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGaCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13674000
_cell_length_b 8.87866200
_cell_length_c 4.15150500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3612677430937244e-16,
2.2231189336247685,
1.2861829801361875
],
[
2.0757525,
0,
1.2710318274735582e-16
],
[
-2.266374665476742e-16,
3.701270712591877,
-1.2687468061722618
],
[
-4.561608207107072e-17,
0.74496715465766,
3.841112766444637
],
[
2.... | [
[
4.151505,
0,
2.5420636549471164e-16
],
[
-2.7225354861874497e-16,
4.446237867249537,
-2.5563945297276254
],
[
0,
0,
5.12876049
]
] | [
58,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.233627 | 0 | 0 | 65 | 65 | [
"Ce",
"Cu",
"Ga"
] |
mp-1094168 | mp-1094168 | LaMg2 | # generated using pymatgen
data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89867556
_cell_length_b 6.89867556
_cell_length_c 7.70719396
_cell_angle_alpha 76.61929923
_cell_angle_beta 76.61929923
_cell_angle_gamma 28.10304042
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38450400
_cell_length_b 3.34991800
_cell_length_c 7.70719396
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.80147266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.8042378511707153e-16,
6.281511616955845,
0.02573319354726666
],
[
1.67495899984151,
0.217522677847053,
6.084967714176266
],
[
-3.6521149853378624e-16,
2.6438851395373577,
0.4535887751664658
],
[
1.6749589998415102,
4.477158729552538,
2.498386016006431... | [
[
3.3499179996830204,
0,
2.0512331778589575e-16
],
[
-1.6749589998415102,
6.4990342948028985,
-1.596493052276467
],
[
0,
0,
7.70719396
]
] | [
57,
57,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.048108 | 0 | 0.076909 | 12 | 12 | [
"La",
"Mg"
] |
mp-567589 | mp-567589 | DyAl3 | # generated using pymatgen
data_DyAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25531800
_cell_length_b 4.25531800
_cell_length_c 4.25531800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25531800
_cell_length_b 4.25531800
_cell_length_c 4.25531800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
-1.3028153920135292e-16,
2.127659,
2.127659
],
[
2.127659,
0,
2.127659
],
[
2.127659,
2.127659,
2.6056307840270584e-16
]
] | [
[
4.255318,
0,
2.6056307840270584e-16
],
[
-2.6056307840270584e-16,
4.255318,
2.6056307840270584e-16
],
[
0,
0,
4.255318
]
] | [
66,
13,
13,
13
] | [
1,
1,
1
] | -0.422938 | 0 | 0.005795 | 221 | 221 | [
"Dy",
"Al"
] |
mp-554245 | mp-554245 | BaPb2IF5 | # generated using pymatgen
data_BaPb2IF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13021100
_cell_length_b 6.13021100
_cell_length_c 10.12016200
_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_BaPb2IF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13021100
_cell_length_b 6.13021100
_cell_length_c 10.12016200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0651055,
3.0651055,
3.7536716396239478e-16
],
[
0,
0,
0
],
[
3.0651055,
0,
7.018868715586001
],
[
-1.8768358198119739e-16,
3.0651055,
7.444735252708001
],
[
3.0651055,
0,
2.675426747292
],
[
-1.8768358198119739e-16,
3.065105... | [
[
6.130211,
0,
3.7536716396239478e-16
],
[
-3.7536716396239478e-16,
6.130211,
3.7536716396239478e-16
],
[
0,
0,
10.120162
]
] | [
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56,
82,
82,
82,
82,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.880071 | 3.3127 | 0.002632 | 129 | 129 | [
"Ba",
"F",
"I",
"Pb"
] |
mp-1224433 | mp-1224433 | HIO4 | # generated using pymatgen
data_HIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90855462
_cell_length_b 5.90855462
_cell_length_c 5.08530665
_cell_angle_alpha 82.80586945
_cell_angle_beta 82.80586945
_cell_angle_gamma 71.94709504
_symmetry_Int_Tables_number 1
_chemical_formula_structural HI... | # generated using pymatgen
data_HIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56344799
_cell_length_b 6.94150800
_cell_length_c 5.08530665
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.90188448
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HI... | [
[
1.8818124295507646,
5.364434697220149,
4.808530680166541
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[
3.921058357666554,
2.8697887703743743,
1.6434690725714394
],
[
5.1168852124658075,
0.7783454610411742,
5.978057327575739
],
[
2.9746382341423225,
4.912742821156317,
2.6460619527397413
],
[... | [
[
5.045272753412929,
0,
0.636841085517682
],
[
0.514686563360682,
5.59405382455673,
1.8310317438486785
],
[
0,
0,
5.908554619999999
]
] | [
1,
1,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.70288 | 1.5239 | 0.058797 | 5 | 5 | [
"H",
"I",
"O"
] |
mp-574025 | mp-574025 | HfInAu2 | # generated using pymatgen
data_HfInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80811822
_cell_length_b 4.80811822
_cell_length_c 4.80811822
_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_HfInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79970600
_cell_length_b 6.79970600
_cell_length_c 6.79970600
_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
],
[
2.7759683486125444,
1.9629060436631507,
4.808118219999999
],
[
4.163952522918816,
2.944359065494727,
7.212177329999999
],
[
1.3879841743062717,
0.9814530218315753,
2.40405911
]
] | [
[
4.163952522918817,
0,
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[
1.3879841743062709,
3.925812087326303,
2.40405911
],
[
0,
0,
4.808118219999999
]
] | [
72,
49,
79,
79
] | [
1,
1,
1
] | -0.385889 | 0 | 0.045808 | 225 | 225 | [
"Hf",
"In",
"Au"
] |
mp-760492 | mp-760492 | Na4PtO4 | # generated using pymatgen
data_Na4PtO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73047739
_cell_length_b 5.73047739
_cell_length_c 7.97716948
_cell_angle_alpha 60.37385163
_cell_angle_beta 60.37385163
_cell_angle_gamma 33.48598367
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na4PtO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97508599
_cell_length_b 3.30166200
_cell_length_c 7.97716948
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.07924246
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9028487173050848,
4.906621823803466,
6.290023106129573
],
[
1.6852976615250383,
1.9822531352266854,
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],
[
2.667598099417252,
0.47388254146681585,
3.0620908588908198
],
[
2.8851491551972988,
3.3982512300435954,
2.1438291580003566
],
... | [
[
3.212728826670821,
0,
0.7611474457656824
],
[
1.3577179900515157,
5.380504365270281,
1.430085924725902
],
[
0,
0,
7.160880594528808
]
] | [
11,
11,
11,
11,
78,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.422641 | 0.9312 | 0.059528 | 12 | 12 | [
"Na",
"Pt",
"O"
] |
mp-977539 | mp-977539 | LiNd2Ru | # generated using pymatgen
data_LiNd2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05420411
_cell_length_b 5.05420411
_cell_length_c 5.05420411
_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_LiNd2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14772400
_cell_length_b 7.14772400
_cell_length_c 7.14772400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9180461034478133,
2.0633701875629296,
5.054204109999999
],
[
4.37706915517172,
3.0950552813443952,
7.581306164999999
],
[
1.4590230517239062,
1.0316850937814648,
2.527102055
],
[
0,
0,
0
]
] | [
[
4.37706915517172,
0,
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],
[
1.4590230517239058,
4.126740375125861,
2.5271020549999994
],
[
0,
0,
5.05420411
]
] | [
3,
60,
60,
44
] | [
1,
1,
1
] | -0.144334 | 0 | 0.014105 | 225 | 225 | [
"Li",
"Nd",
"Ru"
] |
mp-7792 | mp-7792 | YScS3 | # generated using pymatgen
data_YScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39816000
_cell_length_b 7.02682100
_cell_length_c 9.55025700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39816000
_cell_length_b 7.02682100
_cell_length_c 9.55025700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.93642913384,
0.710151610723,
2.3875642500000005
],
[
3.461730866159999,
6.316669389277,
7.162692750000001
],
[
0.2626508661599997,
4.223562110723,
2.3875642500000005
],
[
6.13550913384,
2.803258889277,
7.162692750000001
],
[
0,
0,
4.775... | [
[
6.39816,
0,
3.917743082216315e-16
],
[
-4.3026869229157016e-16,
7.026821,
4.3026869229157016e-16
],
[
0,
0,
9.550257
]
] | [
39,
39,
39,
39,
21,
21,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.286432 | 1.7758 | 0.008908 | 62 | 62 | [
"S",
"Sc",
"Y"
] |
mp-1214093 | mp-1214093 | Ca2Si5Pt3 | # generated using pymatgen
data_Ca2Si5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25619804
_cell_length_b 8.25619804
_cell_length_c 8.25619804
_cell_angle_alpha 137.51397164
_cell_angle_beta 104.75245344
_cell_angle_gamma 90.45347700
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca2Si5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98284400
_cell_length_b 10.08038600
_cell_length_c 11.62973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.210492054339268,
6.819316694245243,
5.681224448952991
],
[
3.7580528731330523,
0.797903852244836,
6.845089945769354
],
[
5.7247608892676185,
2.7630401121516255,
10.04208070182876
],
[
2.2437840382047014,
4.854180434338453,
2.4842336928935835
],
[
... | [
[
5.576322033828448,
0,
2.167730364226866
],
[
2.3922228936438716,
7.617220546490079,
2.1023859895260317
],
[
0,
0,
8.256198040969446
]
] | [
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20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.788904 | 0 | 0 | 72 | 72 | [
"Ca",
"Pt",
"Si"
] |
mp-1209671 | mp-1209671 | Pu3Se4 | # generated using pymatgen
data_Pu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59769803
_cell_length_b 7.59769803
_cell_length_c 7.59769803
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77306601
_cell_length_b 8.77306601
_cell_length_c 8.77306601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.133890549686619,
3.8771840401527604,
3.165707512008749
],
[
-1.3430959498656938,
5.428057656213865,
1.8994245077105365
],
[
5.820082449418006,
0.7754368080305525,
3.1657075115876756
],
[
3.1338905496866185,
2.3263104240916563,
-0.6331415029912522
],
... | [
[
7.163178399283701,
0,
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],
[
-3.5815891996418507,
6.203494464244418,
-2.53256600943857
],
[
0,
0,
7.597698030000001
]
] | [
94,
94,
94,
94,
94,
94,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.868785 | 0 | 0 | 220 | 220 | [
"Pu",
"Se"
] |
mp-29396 | mp-29396 | Cu2PbO2 | # generated using pymatgen
data_Cu2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88267588
_cell_length_b 5.88267588
_cell_length_c 6.08686991
_cell_angle_alpha 61.75416675
_cell_angle_beta 61.75416675
_cell_angle_gamma 90.99246267
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24699599
_cell_length_b 8.39109999
_cell_length_c 6.08686991
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.46635827
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7854449515223936,
2.4626640268828357,
3.302860580510366
],
[
1.7854449515223936,
2.4626640268828357,
0.25942562551036563
],
[
2.591098587590235,
0,
1.6514302902551818
],
[
4.376543539112629,
2.4626640268828357,
1.9108559157655476
],
[
-0.745719... | [
[
5.18219717518047,
0,
-2.784009329489636
],
[
-1.6113072721356816,
4.925328053765671,
-2.784009329489632
],
[
0,
0,
6.08686991
]
] | [
29,
29,
29,
29,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.981045 | 0.8228 | 0 | 15 | 15 | [
"Cu",
"Pb",
"O"
] |
mp-1225821 | mp-1225821 | Cu2P2O7 | # generated using pymatgen
data_Cu2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38953182
_cell_length_b 5.38953182
_cell_length_c 4.63145062
_cell_angle_alpha 77.06076260
_cell_angle_beta 77.06076260
_cell_angle_gamma 98.94504280
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00437200
_cell_length_b 8.19310600
_cell_length_c 4.63145062
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.15664376
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.4444876256819821,
1.5931031354792002,
3.4548860912088175
],
[
-0.9848106523032704,
3.5296931734161756,
1.103113904038177
],
[
1.5145703805001545,
4.132140103349096,
3.011334256729336
],
[
1.5569875762826817,
1.0372247034967295,
0.45305018821327403
]... | [
[
4.513849192113155,
0,
-1.0370633135724177
],
[
-1.4307848634583857,
5.128124430178331,
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],
[
0,
0,
5.389531820000001
]
] | [
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.022272 | 0 | 0.006735 | 5 | 5 | [
"Cu",
"O",
"P"
] |
mp-10350 | mp-10350 | BaNdCuBO5 | # generated using pymatgen
data_BaNdCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55492700
_cell_length_b 5.55492700
_cell_length_c 7.65796200
_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_BaNdCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55492700
_cell_length_b 5.55492700
_cell_length_c 7.65796200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7774635,
2.7774635,
3.9240239663820002
],
[
0,
0,
3.924023966382
],
[
2.7774635,
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0.036390635424000346
],
[
0,
0,
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],
[
-1.7007058925118023e-16,
2.7774635,
6.003712022646001
],
[
2.7774635,
0,
... | [
[
5.554927,
0,
3.4014117850236047e-16
],
[
-3.4014117850236047e-16,
5.554927,
3.4014117850236047e-16
],
[
0,
0,
7.657962
]
] | [
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60,
29,
29,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.840102 | 0 | 0 | 100 | 100 | [
"B",
"Ba",
"Cu",
"Nd",
"O"
] |
mp-1186309 | mp-1186309 | NdHoTl2 | # generated using pymatgen
data_NdHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44280878
_cell_length_b 5.44280878
_cell_length_c 5.44280878
_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_NdHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69729399
_cell_length_b 7.69729399
_cell_length_c 7.69729399
_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
],
[
3.1424071142806578,
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5.442808779999998
],
[
4.713610671420986,
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8.164213169999998
],
[
1.5712035571403287,
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]
] | [
[
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],
[
1.5712035571403282,
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2.721404389999999
],
[
0,
0,
5.442808779999999
]
] | [
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67,
81,
81
] | [
1,
1,
1
] | -0.354424 | 0 | 0 | 225 | 225 | [
"Ho",
"Nd",
"Tl"
] |
mp-1102105 | mp-1102105 | U2Co3Si | # generated using pymatgen
data_U2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12914200
_cell_length_b 5.12914176
_cell_length_c 7.50793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000152
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12914188
_cell_length_b 5.12914188
_cell_length_c 7.50793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5645709610795207,
1.480655733904142,
4.285897186815001
],
[
1.6000000387079933e-7,
2.9613114678082844,
3.222037813185001
],
[
1.6000000387079933e-7,
2.9613114678082844,
0.5319296868150019
],
[
2.5645709610795207,
1.480655733904142,
6.976005313185001
... | [
[
5.129141762159036,
0,
1.452967608253136e-15
],
[
-2.5645706410795124,
4.441967201712426,
3.140693519378511e-16
],
[
0,
0,
7.507935
]
] | [
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.476992 | 0 | 0 | 194 | 194 | [
"Co",
"Si",
"U"
] |
mp-779689 | mp-779689 | H3N | # generated using pymatgen
data_H3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33741100
_cell_length_b 5.33741100
_cell_length_c 5.33741100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3N... | # generated using pymatgen
data_H3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33741100
_cell_length_b 5.33741100
_cell_length_c 5.33741100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3N... | [
[
0.14092366263299985,
2.6952110830260003,
1.586497383051
],
[
5.310905416974,
3.7509136169490005,
2.8096291626330006
],
[
1.0822081169489999,
5.196487337367,
0.026505583026000385
],
[
1.586497383051,
0.14092366263300002,
2.6952110830260003
],
[
2.... | [
[
5.337411,
0,
3.268221648441937e-16
],
[
-3.268221648441937e-16,
5.337411,
3.268221648441937e-16
],
[
0,
0,
5.337411
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.400729 | 3.7473 | 0.021952 | 198 | 198 | [
"H",
"N"
] |
mp-752941 | mp-752941 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09798400
_cell_length_b 7.85505896
_cell_length_c 7.75715579
_cell_angle_alpha 119.26616803
_cell_angle_beta 90.00000718
_cell_angle_gamma 89.99987721
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09798400
_cell_length_b 3.87857789
_cell_length_c 6.85253236
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0.7744999794789538,
3.7637001572021407,
4.672875116314045
],
[
2.323488077521566,
3.0033242230868975,
-0.610034106119367
],
[
0.7744994999850248,
0.3802048846016559,
6.568993640414891
],
[
2.3234916549923397,
6.386812728669769,
-2.506148837992776
],
... | [
[
3.0979839999928855,
0,
0.000006639257875582829
],
[
0.000007154984478216666,
6.767017613271423,
-3.7922207968357613
],
[
0,
0,
7.855058960000001
]
] | [
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.084472 | 1.8032 | 0.036645 | 59 | 59 | [
"F",
"Fe",
"O"
] |
mp-1102068 | mp-1102068 | DyAsPd | # generated using pymatgen
data_DyAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14923800
_cell_length_b 7.05347200
_cell_length_c 7.95879400
_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_DyAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14923800
_cell_length_b 7.05347200
_cell_length_c 7.95879400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0373094999999999,
3.736830716992,
2.4559007761380003
],
[
1.0373095,
0.210094716992,
1.5234962238620002
],
[
3.1119285000000003,
3.3166412830080003,
5.502893223862
],
[
3.1119285,
6.843377283008,
6.435297776138
],
[
1.0373095,
1.76283193612... | [
[
4.149238,
0,
2.540675517800283e-16
],
[
-4.31900595383774e-16,
7.053472,
4.31900595383774e-16
],
[
0,
0,
7.958794
]
] | [
66,
66,
66,
66,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.194579 | 0.0562 | 0 | 62 | 62 | [
"As",
"Dy",
"Pd"
] |
mp-1208984 | mp-1208984 | Sc2BeB2Ir5 | # generated using pymatgen
data_Sc2BeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32082200
_cell_length_b 9.32082200
_cell_length_c 2.97357700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sc2BeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32082200
_cell_length_b 9.32082200
_cell_length_c 2.97357700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-3.8607590446785923e-16,
6.305098004365999,
1.6446870043660007
],
[
2.973577,
3.0157239956339996,
7.676134995634001
],
[
-1.0070803377480352e-16,
1.6446870043660002,
3.0157239956339996
],
[
2.9735769999999997,
7.676134995634001,
6.305098004366
],
[
... | [
[
2.973577,
0,
1.8207907775340947e-16
],
[
-5.707357413861115e-16,
9.320822,
5.707357413861115e-16
],
[
0,
0,
9.320822
]
] | [
21,
21,
21,
21,
4,
4,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.821773 | 0 | 0 | 127 | 127 | [
"B",
"Be",
"Ir",
"Sc"
] |
mp-20952 | mp-20952 | TiNiSb | # generated using pymatgen
data_TiNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19965142
_cell_length_b 4.19965142
_cell_length_c 4.19965142
_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_TiNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93920400
_cell_length_b 5.93920400
_cell_length_c 5.93920400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.637004816759391,
2.571750769138703,
6.29947713
],
[
0,
0,
0
],
[
1.212334938919797,
0.8572502563795676,
2.09982571
]
] | [
[
3.637004816759392,
0,
2.0998257099999997
],
[
1.2123349389197966,
3.4290010255182706,
2.0998257099999997
],
[
0,
0,
4.19965142
]
] | [
22,
28,
51
] | [
1,
1,
1
] | -0.557483 | 0 | 0 | 216 | 216 | [
"Ti",
"Ni",
"Sb"
] |
mp-1216963 | mp-1216963 | TiCrAs2 | # generated using pymatgen
data_TiCrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64007662
_cell_length_b 3.64007662
_cell_length_c 5.93603900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001121
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64007662
_cell_length_b 3.64007662
_cell_length_c 5.93603900
_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,
2.9680195
],
[
-1.3470987300566768e-16,
2.10159933512554,
4.3677374962
],
[
1.8200380016143554,
1.0507996675627698,
1.5683015038000008
]
] | [
[
3.6400760032287103,
0,
1.0311496093343626e-15
],
[
-1.8200380016143554,
3.1523990026883095,
2.228904090667058e-16
],
[
0,
0,
5.936039
]
] | [
22,
24,
33,
33
] | [
1,
1,
1
] | -0.548997 | 0 | 0.006622 | 164 | 164 | [
"As",
"Cr",
"Ti"
] |
mp-778616 | mp-778616 | VO2F | # generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16247500
_cell_length_b 5.24034916
_cell_length_c 9.09378060
_cell_angle_alpha 75.94820869
_cell_angle_beta 75.49500728
_cell_angle_gamma 61.36543054
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16247500
_cell_length_b 5.24034916
_cell_length_c 9.09378060
_cell_angle_alpha 75.94820869
_cell_angle_beta 75.49500728
_cell_angle_gamma 61.36543054
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
0.16935059272014955,
0.1835255939958689,
9.094723872647176
],
[
5.569298878017193,
3.6866776061386632,
8.721389596616863
],
[
3.5216635949296826,
2.5227225623978207,
5.789689532866245
],
[
1.7718821085847718,
1.3468207192958088,
2.8730719813636516
],
... | [
[
4.997925336091757,
0,
1.2930160325676927
],
[
2.264798023519433,
4.551161661397865,
1.2723508805346904
],
[
0,
0,
9.0937806
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.437614 | 1.4877 | 0.028514 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-21356 | mp-21356 | EuCuSeF | # generated using pymatgen
data_EuCuSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04465100
_cell_length_b 4.04465100
_cell_length_c 8.83025300
_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_EuCuSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04465100
_cell_length_b 4.04465100
_cell_length_c 8.83025300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2383172252045353e-16,
2.0223255,
5.897531713134001
],
[
2.0223255,
0,
2.932721286866
],
[
2.0223255,
2.0223255,
2.4766344504090706e-16
],
[
0,
0,
0
],
[
2.0223255,
0,
7.306769449910001
],
[
-1.2383172252045353e-16,
2.022325... | [
[
4.044651,
0,
2.4766344504090706e-16
],
[
-2.4766344504090706e-16,
4.044651,
2.4766344504090706e-16
],
[
0,
0,
8.830253
]
] | [
63,
63,
29,
29,
34,
34,
9,
9
] | [
1,
1,
1
] | -2.201255 | 0 | 0 | 129 | 129 | [
"Cu",
"Eu",
"F",
"Se"
] |
mp-1208229 | mp-1208229 | Th2Al8Si2Au5 | # generated using pymatgen
data_Th2Al8Si2Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.01555842
_cell_length_b 18.01555842
_cell_length_c 4.29554700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 166.29723716
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Th2Al8Si2Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29831000
_cell_length_b 35.77381601
_cell_length_c 4.29554700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1477735000000004,
1.2736655657305123,
10.600416809851234
],
[
2.1477735000000013,
2.9939498919540917,
6.902377352503656
],
[
6.128624301731764e-16,
1.6007612201002064,
13.32275646187841
],
[
1.0210234658616319e-15,
2.6668542375843973,
4.180037700476483... | [
[
4.295547,
0,
2.6302639420685076e-16
],
[
1.6338858960348084e-15,
4.267615457684604,
-0.5127642576451109
],
[
0,
0,
18.01555842
]
] | [
90,
90,
13,
13,
13,
13,
13,
13,
13,
13,
14,
14,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.564471 | 0 | 0.021169 | 65 | 65 | [
"Al",
"Au",
"Si",
"Th"
] |
mp-1222794 | mp-1222794 | LaGa3Pt | # generated using pymatgen
data_LaGa3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15059046
_cell_length_b 6.15059046
_cell_length_c 6.15059046
_cell_angle_alpha 138.57524256
_cell_angle_beta 138.57524256
_cell_angle_gamma 60.02312037
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaGa3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35064400
_cell_length_b 4.35064400
_cell_length_c 10.65189399
_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
],
[
2.1584008319570014,
2.492597011257013,
-0.4422784968350511
],
[
1.3292360815840885,
1.535048465120999,
3.51542406490701
],
[
2.9066350346787626,
1.0069113690945029,
1.5365727840175103
],
[
0.5810018788623267,
3.0207341072835088,
... | [
[
4.069451612586981,
0,
-1.538722446000959
],
[
-0.5818146990458916,
4.027645476378012,
-1.5387224459270825
],
[
0,
0,
6.15059046
]
] | [
57,
31,
31,
31,
78
] | [
1,
1,
1
] | -0.748558 | 0 | 0 | 119 | 119 | [
"Ga",
"La",
"Pt"
] |
mp-1114468 | mp-1114468 | Rb2AlTlF6 | # generated using pymatgen
data_Rb2AlTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40367215
_cell_length_b 6.40367215
_cell_length_c 6.40367215
_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_Rb2AlTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05616000
_cell_length_b 9.05616000
_cell_length_c 9.05616000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.545742759406914,
3.9214323118928247,
9.605508225000001
],
[
1.8485809198023047,
1.3071441039642748,
3.2018360750000006
],
[
0,
0,
0
],
[
3.6971618396046093,
2.6142882079285497,
6.40367215
],
[
1.5051737394924696,
1.0643185580590395,
6.4... | [
[
5.545742759406914,
0,
3.201836075000001
],
[
1.8485809198023047,
5.228576415857099,
3.2018360750000006
],
[
0,
0,
6.40367215
]
] | [
37,
37,
13,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.193183 | 5.3231 | 0 | 225 | 225 | [
"Al",
"F",
"Rb",
"Tl"
] |
mp-690551 | mp-690551 | Li4Mo3O8 | # generated using pymatgen
data_Li4Mo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07457997
_cell_length_b 6.07457997
_cell_length_c 6.07457993
_cell_angle_alpha 61.55457988
_cell_angle_beta 61.55457988
_cell_angle_gamma 61.55458158
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4Mo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21675391
_cell_length_b 6.21675391
_cell_length_c 14.70240145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.532246546734475,
2.5277820581418333,
2.8934523380895016
],
[
2.670601775776838,
7.141041786389808e-17,
4.484016134044751
],
[
0.8616447709576368,
2.5277820581418333,
4.484016134044751
],
[
0,
0,
3.037289965
],
[
0.8... | [
[
5.341203551553676,
0,
2.8934523380895016
],
[
1.7232895419152736,
5.055564116283667,
2.8934523380895016
],
[
0,
0,
6.07457993
]
] | [
3,
3,
3,
3,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.066109 | 1.8366 | 0.065903 | 166 | 166 | [
"Li",
"Mo",
"O"
] |
mp-864732 | mp-864732 | Yb2CdGe | # generated using pymatgen
data_Yb2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19165718
_cell_length_b 5.19165718
_cell_length_c 5.19165718
_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_Yb2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34211200
_cell_length_b 7.34211200
_cell_length_c 7.34211200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.496107005619879,
3.179227752614161,
7.78748577
],
[
1.4987023352066267,
1.0597425842047206,
2.5958285900000004
],
[
2.9974046704132533,
2.119485168409441,
5.19165718
],
[
0,
0,
0
]
] | [
[
4.49610700561988,
0,
2.5958285899999995
],
[
1.4987023352066258,
4.2389703368188805,
2.5958285899999995
],
[
0,
0,
5.19165718
]
] | [
70,
70,
48,
32
] | [
1,
1,
1
] | -0.564614 | 0 | 0 | 225 | 225 | [
"Yb",
"Cd",
"Ge"
] |
mp-552738 | mp-552738 | TmBi2IO4 | # generated using pymatgen
data_TmBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92136100
_cell_length_b 3.92136100
_cell_length_c 9.67314600
_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_TmBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92136100
_cell_length_b 3.92136100
_cell_length_c 9.67314600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9606804999999998,
1.9606805,
2.473355720178
],
[
1.9606804999999998,
1.9606805,
7.199790279822
],
[
0,
0,
4.836573
],
[
-1.200570549237816e-16,
1.9606805,
1.349810139132
],
[
1.9606805,
0,
8.323335860868
]... | [
[
3.921361,
0,
2.401141098475632e-16
],
[
-2.401141098475632e-16,
3.921361,
2.401141098475632e-16
],
[
0,
0,
9.673146
]
] | [
69,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.337519 | 1.4113 | 0 | 123 | 123 | [
"Tm",
"Bi",
"I",
"O"
] |
mp-15786 | mp-15786 | KHoS2 | # generated using pymatgen
data_KHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72380892
_cell_length_b 7.72380892
_cell_length_c 7.72380936
_cell_angle_alpha 30.28895365
_cell_angle_beta 30.28895365
_cell_angle_gamma 30.28895116
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03575022
_cell_length_b 4.03575022
_cell_length_c 22.09192606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.850350770011592,
1.7260637734327122,
4.916260609976409
],
[
0,
0,
0
],
[
4.181932037133287,
2.532418630084632,
7.720198589865349
],
[
1.5187695028898966,
0.9197089167807926,
2.112322630087471
]
] | [
[
3.8955891951562482,
0,
1.054355929976408
],
[
1.8051123448669362,
3.452127546865425,
1.054355929976408
],
[
0,
0,
7.72380936
]
] | [
19,
67,
16,
16
] | [
1,
1,
1
] | -2.132539 | 2.3857 | 0 | 166 | 166 | [
"Ho",
"K",
"S"
] |
mp-2408 | mp-2408 | Ga3Pd5 | # generated using pymatgen
data_Ga3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08089500
_cell_length_b 5.49368400
_cell_length_c 10.70031000
_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_Ga3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08089500
_cell_length_b 5.49368400
_cell_length_c 10.70031000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.8193613077987924e-16,
4.60436643408,
6.91182244326
],
[
-1.1374056762670353e-16,
1.85752443408,
9.13864255674
],
[
2.0404475,
2.746842,
5.350155
],
[
-5.445499552647216e-17,
0.88931756592,
3.78848755674
],
[
2.0404475,
0,
1.24941374985... | [
[
4.080895,
0,
2.498827499703219e-16
],
[
-3.363911263063514e-16,
5.493684,
3.363911263063514e-16
],
[
0,
0,
10.70031
]
] | [
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.636624 | 0 | 0.01309 | 55 | 55 | [
"Ga",
"Pd"
] |
mp-1080515 | mp-1080515 | Nd(BOs)2 | # generated using pymatgen
data_Nd(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80102367
_cell_length_b 6.02482483
_cell_length_c 5.65008063
_cell_angle_alpha 71.17539676
_cell_angle_beta 56.98056653
_cell_angle_gamma 51.84403671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62842400
_cell_length_b 9.15192000
_cell_length_c 10.06270600
_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
],
[
-0.5253471033324785,
3.552334994735208,
1.1892886719669868
],
[
-0.019405354401892515,
3.2463226489487385,
-1.8231237431039742
],
[
2.884184068509796,
1.4901240106982063,
-1.8231237435112186
],
[
1.9383311059845385,
2.06221098403... | [
[
5.347862277826814,
0,
-1.8231237438567631
],
[
-2.483083563718909,
4.736446659646944,
-1.82312374275843
],
[
0,
0,
6.02482483
]
] | [
60,
60,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.433421 | 0 | 0 | 70 | 70 | [
"B",
"Nd",
"Os"
] |
mp-1188088 | mp-1188088 | SmGePd2 | # generated using pymatgen
data_SmGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72777800
_cell_length_b 7.12562200
_cell_length_c 7.47864800
_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_SmGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72777800
_cell_length_b 7.12562200
_cell_length_c 7.47864800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0363854567839996,
5.3442165,
0.17497792725600045
],
[
0.8275035432159996,
5.3442165,
3.9143019272560005
],
[
3.691392543216,
1.7814055,
7.3036700727440005
],
[
4.9002744567839995,
1.7814055,
3.564346072744
],
[
3.676225387071999,
5.3442165,... | [
[
5.727778,
0,
3.507252496963314e-16
],
[
-4.3631850871169807e-16,
7.125622,
4.3631850871169807e-16
],
[
0,
0,
7.478648
]
] | [
62,
62,
62,
62,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.888171 | 0 | 0 | 62 | 62 | [
"Ge",
"Pd",
"Sm"
] |
mp-761262 | mp-761262 | LiCuF3 | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99932600
_cell_length_b 5.26451448
_cell_length_c 8.60058799
_cell_angle_alpha 89.96622443
_cell_angle_beta 89.73426473
_cell_angle_gamma 89.97557767
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99932600
_cell_length_b 5.26451448
_cell_length_c 8.60058799
_cell_angle_alpha 89.96622443
_cell_angle_beta 89.73426473
_cell_angle_gamma 89.97557767
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4944823850142277,
5.254041976590007,
2.6993384338416453
],
[
4.99887361295022,
0.014930159132123052,
2.868397006946822
],
[
2.458828328100966,
2.7179417616699437,
7.1701263981013215
],
[
4.981588774918773,
2.618073948293225,
6.920078166252347
],
[
... | [
[
4.999272230769732,
0,
0.023186567892449675
],
[
0.002229630176398731,
5.264513093132247,
0.003103404274241399
],
[
0,
0,
8.60058799
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.324655 | 0.4097 | 0.029487 | 1 | 1 | [
"Cu",
"F",
"Li"
] |
mp-1225807 | mp-1225807 | DyTiFe5Co6 | # generated using pymatgen
data_DyTiFe5Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68816100
_cell_length_b 6.40449343
_cell_length_c 6.40449343
_cell_angle_alpha 98.16309622
_cell_angle_beta 111.46948735
_cell_angle_gamma 68.53051265
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_DyTiFe5Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68816100
_cell_length_b 8.38968401
_cell_length_c 8.46785001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.355784083833508,
0.019518495956224683,
1.7338894277480463
],
[
3.0121286770659252,
3.7248561296710774,
5.150293214841946
],
[
4.35170405592834,
0.018654318272666642,
4.933188567480967
],
[
2.1793434374954566,
0.018654318272666642,
4.078809438926837
]... | [
[
4.362862017133006,
0,
1.7158929399525824
],
[
2.201661009652781,
5.959846093503721,
0.806510654136884
],
[
0,
0,
6.404493063056628
]
] | [
66,
22,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.132095 | 0 | 0.023214 | 44 | 44 | [
"Co",
"Dy",
"Fe",
"Ti"
] |
mp-867774 | mp-867774 | Ta2CrOs | # generated using pymatgen
data_Ta2CrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45072807
_cell_length_b 4.45072807
_cell_length_c 4.45072807
_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_Ta2CrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29428000
_cell_length_b 6.29428000
_cell_length_c 6.29428000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.854443573956484,
2.725503188845542,
6.676092105000001
],
[
1.2848145246521612,
0.908501062948514,
2.225364035
],
[
2.569629049304323,
1.8170021258970288,
4.45072807
],
[
0,
0,
0
]
] | [
[
3.8544435739564853,
0,
2.2253640350000006
],
[
1.2848145246521598,
3.634004251794056,
2.225364035000001
],
[
0,
0,
4.450728069999999
]
] | [
73,
73,
24,
76
] | [
1,
1,
1
] | -0.308401 | 0 | 0 | 225 | 225 | [
"Cr",
"Os",
"Ta"
] |
mp-763943 | mp-763943 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59434100
_cell_length_b 5.60243882
_cell_length_c 7.43806780
_cell_angle_alpha 71.78311542
_cell_angle_beta 72.22953056
_cell_angle_gamma 71.01442460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59434100
_cell_length_b 5.60243882
_cell_length_c 7.43806780
_cell_angle_alpha 71.78311542
_cell_angle_beta 72.22953056
_cell_angle_gamma 71.01442460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4886858703985535,
3.455489001310551,
8.495248403479195
],
[
2.21428262824986,
1.725513333245507,
6.095172804018143
],
[
4.430150727551916,
3.2101377892605787,
4.682156837957031
],
[
2.2696038845507935,
1.8396039629394807,
2.322497801989118
],
[
... | [
[
5.327417219425786,
0,
1.707418224819755
],
[
1.3526440206317802,
5.146868303964167,
1.7514055917865279
],
[
0,
0,
7.4380678
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.743619 | 0.7291 | 0.043613 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1101052 | mp-1101052 | TmInNi | # generated using pymatgen
data_TmInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66150000
_cell_length_b 7.47936200
_cell_length_c 7.50351064
_cell_angle_alpha 119.89359608
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49143632
_cell_length_b 7.49143632
_cell_length_c 3.66150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8307499999999999,
2.657952957708447,
-1.5279954556614253
],
[
1.8307499999999999,
3.8245216368919035,
2.224023000358852
],
[
1.83075,
0.0026326060194570735,
3.0793455060777144
],
[
-2.9468109844623554e-16,
4.812507551588001,
-2.7665988774694363
],
... | [
[
3.6615,
0,
2.242022127539017e-16
],
[
-3.970458787123349e-16,
6.48425127945092,
-3.727645540013577
],
[
0,
0,
7.50351064
]
] | [
69,
69,
69,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.499679 | 0 | 0 | 189 | 189 | [
"In",
"Ni",
"Tm"
] |
mp-690674 | mp-690674 | NdAsSe | # generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03437433
_cell_length_b 4.03437433
_cell_length_c 18.13704400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.27047847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69198400
_cell_length_b 5.71891800
_cell_length_c 18.13704400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.054666135387694,
0.9843440931800665,
2.531496053344
],
[
3.006417940092515,
1.0328205949655829,
11.600018053344
],
[
0.9987533555727232,
3.049985283111232,
15.605547946656
],
[
1.0470015508679034,
3.0015087813257164,
6.537025946656001
],
[
3.16... | [
[
4.03437433,
0,
2.470341804898374e-16
],
[
0.01904516096041731,
4.034329376291299,
2.470341804898374e-16
],
[
0,
0,
18.137044
]
] | [
60,
60,
60,
60,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.606508 | 0.2251 | 0 | 64 | 64 | [
"As",
"Nd",
"Se"
] |
mp-1221789 | mp-1221789 | Mn3CrAs4 | # generated using pymatgen
data_Mn3CrAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42594800
_cell_length_b 5.54863100
_cell_length_c 6.06295263
_cell_angle_alpha 89.74589423
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3CrAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54863100
_cell_length_b 3.42594800
_cell_length_c 6.06295263
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.25410577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.712974,
0.017627827324109318,
1.1703311074000677
],
[
-1.6887219107766862e-16,
2.7578921725879497,
4.218192466979957
],
[
-3.384150532317736e-16,
5.526737235052447,
4.911699620985234
],
[
1.7129739999999998,
2.7915942258352393,
1.8629575946472892
],
... | [
[
3.425948,
0,
2.0977881261226383e-16
],
[
-3.397523183568261e-16,
5.5485764318883595,
0.02460799979781905
],
[
0,
0,
6.06295263
]
] | [
25,
25,
25,
24,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.249489 | 0 | 0.001215 | 6 | 6 | [
"As",
"Cr",
"Mn"
] |
mp-2768 | mp-2768 | Ba2As | # generated using pymatgen
data_Ba2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72430265
_cell_length_b 9.72430265
_cell_length_c 9.72430265
_cell_angle_alpha 149.55222606
_cell_angle_beta 149.55222606
_cell_angle_gamma 43.59908585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10703800
_cell_length_b 5.10703800
_cell_length_c 18.05781199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4415527261179006,
1.5525795703843825,
5.297066294109753
],
[
3.1213048701936503,
3.3617044223241197,
1.7451070510719724
],
[
-0.18247981909014283,
2.457141996354251,
-0.6705323260240285
],
[
2.4639086172459184,
1.446809052239562e-17,
-0.670532326385109... | [
[
4.927817234491837,
0,
-1.3410646527702181
],
[
-0.36495963818028565,
4.914283992708502,
-1.341064652048057
],
[
0,
0,
9.72430265
]
] | [
56,
56,
56,
56,
33,
33
] | [
1,
1,
1
] | -0.83607 | 0 | 0.069474 | 139 | 139 | [
"Ba",
"As"
] |
mp-1212231 | mp-1212231 | HfNiSb | # generated using pymatgen
data_HfNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20461600
_cell_length_b 6.62672700
_cell_length_c 7.63991600
_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_HfNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20461600
_cell_length_b 6.62672700
_cell_length_c 7.63991600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0511539999999997,
3.317697379458,
1.5329415054840003
],
[
3.1534619999999998,
3.309029620542,
6.106974494516001
],
[
3.1534619999999993,
6.622393120541999,
5.352899505484
],
[
1.051154,
0.004333879458,
2.287016494516
],
[
1.0511539999999997,
... | [
[
4.204616,
0,
2.5745847630218736e-16
],
[
-4.0577000046866713e-16,
6.626727,
4.0577000046866713e-16
],
[
0,
0,
7.639916
]
] | [
72,
72,
72,
72,
28,
28,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.571377 | 0 | 0.05151 | 62 | 62 | [
"Hf",
"Ni",
"Sb"
] |
mp-1113725 | mp-1113725 | Rb2ErAgCl6 | # generated using pymatgen
data_Rb2ErAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59013934
_cell_length_b 7.59013934
_cell_length_c 7.59013934
_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_Rb2ErAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73407799
_cell_length_b 10.73407799
_cell_length_c 10.73407799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.191084495567882,
1.549330704968758,
3.7950696699999993
],
[
6.573253486703653,
4.647992114906272,
11.38520901
],
[
0,
0,
0
],
[
4.382168991135768,
3.098661409937516,
7.5901393399999995
],
[
3.25790600778392,
4.688609368667733,
5.6428587... | [
[
6.5732534867036545,
0,
3.7950696699999997
],
[
2.191084495567883,
6.197322819875029,
3.7950696699999993
],
[
0,
0,
7.59013934
]
] | [
37,
37,
68,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.182518 | 3.7429 | 0.003274 | 225 | 225 | [
"Ag",
"Cl",
"Er",
"Rb"
] |
mp-697120 | mp-697120 | BH3NF4 | # generated using pymatgen
data_BH3NF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30847200
_cell_length_b 5.35391352
_cell_length_c 6.52522322
_cell_angle_alpha 107.01490369
_cell_angle_beta 108.56689453
_cell_angle_gamma 94.88890666
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BH3NF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30847200
_cell_length_b 5.35391352
_cell_length_c 6.52522322
_cell_angle_alpha 107.01490369
_cell_angle_beta 108.56689453
_cell_angle_gamma 94.88890666
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.546518568658377,
3.650677550193658,
-0.18406794812744662
],
[
1.4780934266124135,
1.3687606385704667,
3.452347344554092
],
[
3.6817545173429784,
3.644453446839591,
2.937568382881759
],
[
0.34285747792781185,
1.3749847419245345,
0.33071101354488713
],... | [
[
5.032179549394877,
0,
-1.690279254276044
],
[
-1.0075675541240874,
5.019438188764125,
-1.56666456929731
],
[
0,
0,
6.52522322
]
] | [
5,
5,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.003973 | 7.5773 | 0.048243 | 2 | 2 | [
"B",
"F",
"H",
"N"
] |
mp-861667 | mp-861667 | LiSbRh2 | # generated using pymatgen
data_LiSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38239186
_cell_length_b 4.38239186
_cell_length_c 4.38239186
_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_LiSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19763800
_cell_length_b 6.19763800
_cell_length_c 6.19763800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5301751200654246,
1.7891039849877493,
4.382391859999999
],
[
0,
0,
0
],
[
3.795262680098137,
2.683655977481624,
6.5735877899999995
],
[
1.265087560032712,
0.8945519924938738,
2.1911959299999992
]
] | [
[
3.7952626800981375,
0,
2.1911959299999997
],
[
1.2650875600327118,
3.5782079699754985,
2.1911959299999997
],
[
0,
0,
4.38239186
]
] | [
3,
51,
45,
45
] | [
1,
1,
1
] | -0.588092 | 0 | 0 | 225 | 225 | [
"Li",
"Sb",
"Rh"
] |
mp-1079959 | mp-1079959 | Th(GeIr)2 | # generated using pymatgen
data_Th(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27611000
_cell_length_b 4.27611000
_cell_length_c 10.18191300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Th(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27611000
_cell_length_b 4.27611000
_cell_length_c 10.18191300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3091811060754972e-16,
2.138055,
2.575077071091
],
[
2.138055,
0,
7.606835928909
],
[
0,
0,
5.0909565
],
[
2.138055,
2.138055,
5.0909565
],
[
-1.3091811060754972e-16,
2.138055,
8.833593534801
],
[
2.138055,
0,
1.34831946... | [
[
4.27611,
0,
2.6183622121509943e-16
],
[
-2.6183622121509943e-16,
4.27611,
2.6183622121509943e-16
],
[
0,
0,
10.181913
]
] | [
90,
90,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.827161 | 0 | 0 | 129 | 129 | [
"Ge",
"Ir",
"Th"
] |
mp-562182 | mp-562182 | ZnSiO3 | # generated using pymatgen
data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88675400
_cell_length_b 6.88675400
_cell_length_c 5.37290662
_cell_angle_alpha 73.72493080
_cell_angle_beta 73.72493080
_cell_angle_gamma 86.56440031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02691800
_cell_length_b 9.44301000
_cell_length_c 5.37290662
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.64156749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.087459622509771,
0.7667274568355453,
7.2650453091968075
],
[
5.320782017257435,
5.079522309314205,
3.040588958486309
],
[
1.7269063013259127,
1.5299122567436838,
5.764616758112764
],
[
2.9602286960735773,
5.842707109222343,
1.5401604074022652
],
[
... | [
[
5.157599885034596,
0,
1.5057519626854026
],
[
1.890088433548751,
6.609434566057888,
0.41269975391366986
],
[
0,
0,
6.886754
]
] | [
30,
30,
30,
30,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.644601 | 3.4383 | 0.04854 | 15 | 15 | [
"O",
"Si",
"Zn"
] |
mp-1227846 | mp-1227846 | Ca3LaMn2(IrO6)2 | # generated using pymatgen
data_Ca3LaMn2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53106377
_cell_length_b 5.68850855
_cell_length_c 7.86046635
_cell_angle_alpha 89.87341515
_cell_angle_beta 89.93221965
_cell_angle_gamma 89.92974170
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ca3LaMn2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53106377
_cell_length_b 5.68850855
_cell_length_c 7.86046635
_cell_angle_alpha 89.87341515
_cell_angle_beta 89.93221965
_cell_angle_gamma 89.92974170
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.711550777023414,
2.5436027975815096,
1.9772023907872889
],
[
0.055653854046828904,
5.370276254860907,
1.9812132593223175
],
[
2.8314211780669893,
3.163909922645131,
5.901699585168344
],
[
5.472041387461269,
0.29661495536005367,
5.9079646330451645
],
... | [
[
5.531059899732628,
0,
0.006543193127770422
],
[
0.006960604724913205,
5.688490408301281,
0.012567739227010603
],
[
0,
0,
7.86046635
]
] | [
20,
20,
20,
57,
25,
25,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.427286 | 0 | 0.063732 | 1 | 1 | [
"Ca",
"Ir",
"La",
"Mn",
"O"
] |
mp-1213336 | mp-1213336 | Er6Co2Sn | # generated using pymatgen
data_Er6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31642353
_cell_length_b 8.31642353
_cell_length_c 8.31642353
_cell_angle_alpha 111.40762723
_cell_angle_beta 109.82613952
_cell_angle_gamma 107.20744296
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37212800
_cell_length_b 9.56087001
_cell_length_c 9.86937601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6962630621747667,
6.686431971585521,
2.4147005634136463
],
[
5.405958490080083,
0.1096548610444861,
0.620791725642767
],
[
3.897508858362827,
2.6016575730069214,
2.7681395054103133
],
[
-0.18781343045751,
4.194429259623085,
0.2673611000696293
],
[... | [
[
7.823476938089227,
0,
-2.820657536363794
],
[
-4.1137815101839115,
6.796086832630007,
-2.460265388156263
],
[
0,
0,
8.31642353
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
50,
50
] | [
1,
1,
1
] | -0.350505 | 0 | 0 | 71 | 71 | [
"Co",
"Er",
"Sn"
] |
mp-760489 | mp-760489 | PH6NO2 | # generated using pymatgen
data_PH6NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94446242
_cell_length_b 6.94446242
_cell_length_c 4.04955100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.35006993
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PH6NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63039400
_cell_length_b 11.60514199
_cell_length_c 4.04955100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.897700936602,
1.5939283781933498,
4.520240922629914
],
[
0.15185006339799983,
4.78178513458005,
-0.32820207211025904
],
[
2.620618335038,
0.7497584062481006,
1.2175452651060892
],
[
1.4289326649619996,
1.4149939784573642,
0.20578187784969962
],
[
... | [
[
4.049551,
0,
2.479634835066982e-16
],
[
-3.9039985728492355e-16,
6.375713512773399,
-2.7524235694803454
],
[
0,
0,
6.94446242
]
] | [
15,
15,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.970189 | 5.0698 | 0.032367 | 67 | 67 | [
"H",
"N",
"O",
"P"
] |
mp-1223462 | mp-1223462 | KCeTi2O6 | # generated using pymatgen
data_KCeTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54456004
_cell_length_b 5.54456004
_cell_length_c 5.54456004
_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_KCeTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84119201
_cell_length_b 7.84119201
_cell_length_c 7.84119201
_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
],
[
3.201153231632042,
2.263557157704249,
5.54456004
],
[
4.801729847448063,
3.3953357365563726,
8.31684006
],
[
1.6005766158160213,
1.1317785788521253,
2.7722800200000006
],
[
2.400864923724032,
1.0051162831404312e-16,
4.1584200... | [
[
4.801729847448064,
0,
2.7722800199999997
],
[
1.6005766158160204,
4.527114315408497,
2.7722800199999997
],
[
0,
0,
5.54456004
]
] | [
19,
58,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.343552 | 0.0573 | 0.071256 | 225 | 225 | [
"Ce",
"K",
"O",
"Ti"
] |
mp-866000 | mp-866000 | CaLaCd2 | # generated using pymatgen
data_CaLaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51157209
_cell_length_b 5.51157209
_cell_length_c 5.51157209
_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_CaLaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79454000
_cell_length_b 7.79454000
_cell_length_c 7.79454000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.182107629819527,
2.250089883510841,
5.511572089999999
],
[
0,
0,
0
],
[
1.5910538149097635,
1.1250449417554205,
2.7557860449999985
],
[
4.773161444729291,
3.3751348252662607,
8.267358134999998
]
] | [
[
4.773161444729291,
0,
2.755786045
],
[
1.5910538149097626,
4.50017976702168,
2.755786045
],
[
0,
0,
5.511572089999999
]
] | [
20,
57,
48,
48
] | [
1,
1,
1
] | -0.379671 | 0 | 0 | 225 | 225 | [
"Ca",
"La",
"Cd"
] |
mp-12779 | mp-12779 | CdTe | # generated using pymatgen
data_CdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68430241
_cell_length_b 4.68430241
_cell_length_c 7.67369500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000574
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68430241
_cell_length_b 4.68430241
_cell_length_c 7.67369500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.342151001794796,
1.352241667796414,
7.672989020060002
],
[
5.667946851273405e-16,
2.7044833355928284,
3.836141520060001
],
[
2.342151001794796,
1.352241667796414,
4.796765354940001
],
[
5.667946851273405e-16,
2.7044833355928284,
0.9599178549400005
]
... | [
[
4.6843020035895915,
0,
1.3269547604833599e-15
],
[
-2.342151001794795,
4.056725003389242,
2.8683079763223663e-16
],
[
0,
0,
7.673695
]
] | [
48,
48,
52,
52
] | [
1,
1,
1
] | -0.663354 | 0.6186 | 0.005944 | 186 | 186 | [
"Cd",
"Te"
] |
mp-555293 | mp-555293 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.28950508
_cell_length_b 22.16336775
_cell_length_c 3.35617862
_cell_angle_alpha 87.82086123
_cell_angle_beta 83.52536486
_cell_angle_gamma 8.65377391
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36356000
_cell_length_b 5.80880400
_cell_length_c 44.19893600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.3219172530654058,
2.6996176617640084,
-0.1276152617699385
],
[
1.969390095503721,
0.6619438190187675,
20.472690452246884
],
[
2.088343791526395,
0.867968579177512,
1.4354467642882212
]
] | [
[
3.3537515253800096,
0,
-0.1276152686945973
],
[
-1.676764847491381,
2.904498049691174,
-0.12761526124440972
],
[
0,
0,
22.16336775
]
] | [
41,
16,
16
] | [
1,
1,
1
] | -1.340972 | 0 | 0.008201 | 42 | 42 | [
"Nb",
"S"
] |
mp-865353 | mp-865353 | TmI3 | # generated using pymatgen
data_TmI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69130017
_cell_length_b 11.69130017
_cell_length_c 3.95198800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69130017
_cell_length_b 11.69130017
_cell_length_c 3.95198800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9879970000000021,
6.749975235029681,
1.1309692277847358e-7
],
[
2.9639910000000014,
3.3749876175148392,
5.845650141548464
],
[
2.963991000000003,
7.8975621496503985,
-1.9876670378271977
],
[
2.963991000000002,
4.454811530751095,
0.00000592029117068198
... | [
[
3.951988,
0,
2.419894727234375e-16
],
[
3.8764115855050066e-15,
10.12496285254452,
-5.845649915354617
],
[
0,
0,
11.691300170000002
]
] | [
69,
69,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.6216 | 2.2692 | 0 | 194 | 194 | [
"Tm",
"I"
] |
mp-1224058 | mp-1224058 | Ho3SOF5 | # generated using pymatgen
data_Ho3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67443300
_cell_length_b 9.37211400
_cell_length_c 9.42408047
_cell_angle_alpha 60.43770842
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37211400
_cell_length_b 3.67443300
_cell_length_c 9.42408047
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.56229158
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.914773339778112e-16,
4.760186107222901,
5.4705826180089
],
[
3.674433,
1.0860487801492722,
6.267558057804803
],
[
3.674433,
2.4326941596727694,
2.5223267636692603
],
[
1.8372164999999998,
3.29244201703828,
-0.8911487131677085
],
[
1.8372164999... | [
[
3.674433,
0,
2.249941306065703e-16
],
[
-4.991691295591235e-16,
8.152050532556236,
-4.6239153261760295
],
[
0,
0,
9.42408047
]
] | [
67,
67,
67,
67,
67,
67,
16,
16,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.064746 | 3.6435 | 0.010228 | 6 | 6 | [
"F",
"Ho",
"O",
"S"
] |
mp-1540855 | mp-1540855 | ZnMoF6 | # generated using pymatgen
data_ZnMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68891041
_cell_length_b 5.68891041
_cell_length_c 5.68891066
_cell_angle_alpha 57.12654912
_cell_angle_beta 57.12654912
_cell_angle_gamma 57.12654931
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44006605
_cell_length_b 5.44006605
_cell_length_c 14.22991100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.229470580074157,
2.2362424057384493,
5.445508833859608
],
[
0,
0,
0
],
[
5.147635936633142,
2.9638307073543224,
5.340638216262074
],
[
2.5815730204560814,
3.775792434938707,
4.249784988331897
],
[
2.8837112987459586,
3.3843650367230618,
... | [
[
4.777953519685905,
0,
2.601053503859607
],
[
1.6809876404624091,
4.472484811476899,
2.601053503859607
],
[
0,
0,
5.68891066
]
] | [
30,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.700662 | 0 | 0 | 148 | 148 | [
"F",
"Mo",
"Zn"
] |
mp-1183087 | mp-1183087 | Ac3Lu | # generated using pymatgen
data_Ac3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70450156
_cell_length_b 6.70450156
_cell_length_c 6.70450156
_cell_angle_alpha 131.87121937
_cell_angle_beta 131.87121937
_cell_angle_gamma 70.43249808
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46769600
_cell_length_b 5.46769600
_cell_length_c 10.95490600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4954518090544053,
1.2230494075732046,
1.1227263856010592
],
[
0.5013826093401329,
3.669148222719614,
1.1227263852530789
],
[
1.9984172091972694,
2.4460988151464096,
-2.2295243945729313
],
[
0,
0,
0
]
] | [
[
4.992486408911542,
0,
-2.2295243942249514
],
[
-0.9956519905170036,
4.892197630292819,
-2.2295243949209107
],
[
0,
0,
6.70450156
]
] | [
89,
89,
89,
71
] | [
1,
1,
1
] | 0.074353 | 0 | 0.074353 | 139 | 139 | [
"Ac",
"Lu"
] |
mp-1113308 | mp-1113308 | Cs2AlHgF6 | # generated using pymatgen
data_Cs2AlHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42114476
_cell_length_b 6.42114476
_cell_length_c 6.42114476
_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_Cs2AlHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08087001
_cell_length_b 9.08087001
_cell_length_c 9.08087001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.560874483537333,
3.9321320566364877,
9.631717140000001
],
[
1.8536248278457794,
1.3107106855454949,
3.210572380000001
],
[
0,
0,
0
],
[
3.7072496556915557,
2.6214213710909915,
6.421144760000001
],
[
1.513277065955359,
1.070048475151115,
... | [
[
5.560874483537333,
0,
3.2105723799999994
],
[
1.8536248278457763,
5.242842742181984,
3.210572380000001
],
[
0,
0,
6.42114476
]
] | [
55,
55,
13,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.971072 | 0 | 0.070555 | 225 | 225 | [
"Al",
"Cs",
"F",
"Hg"
] |
mp-19977 | mp-19977 | SmIn3 | # generated using pymatgen
data_SmIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68090300
_cell_length_b 4.68090300
_cell_length_c 4.68090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68090300
_cell_length_b 4.68090300
_cell_length_c 4.68090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
2.3404515,
0,
2.3404515
],
[
-1.4331132190173106e-16,
2.3404515,
2.3404515
],
[
2.3404515,
2.3404515,
2.866226438034621e-16
]
] | [
[
4.680903,
0,
2.866226438034621e-16
],
[
-2.866226438034621e-16,
4.680903,
2.866226438034621e-16
],
[
0,
0,
4.680903
]
] | [
62,
49,
49,
49
] | [
1,
1,
1
] | -0.450444 | 0 | 0 | 221 | 221 | [
"In",
"Sm"
] |
mp-865552 | mp-865552 | CeCdAg2 | # generated using pymatgen
data_CeCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05221007
_cell_length_b 5.05221007
_cell_length_c 5.05221007
_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_CeCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14490400
_cell_length_b 7.14490400
_cell_length_c 7.14490400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9168948439170386,
2.062556124141812,
5.052210069999999
],
[
0,
0,
0
],
[
4.375342265875557,
3.093834186212719,
7.578315105
],
[
1.4584474219585186,
1.0312780620709057,
2.5261050349999996
]
] | [
[
4.375342265875557,
0,
2.5261050350000005
],
[
1.4584474219585188,
4.125112248283626,
2.526105035
],
[
0,
0,
5.052210069999999
]
] | [
58,
48,
47,
47
] | [
1,
1,
1
] | -0.172358 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Ce"
] |
mp-2863 | mp-2863 | CeCd3 | # generated using pymatgen
data_CeCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18033923
_cell_length_b 5.18033923
_cell_length_c 5.18033923
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32610600
_cell_length_b 7.32610600
_cell_length_c 7.32610600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
2.99087024893408,
2.114864634670384,
5.18033923
],
[
1.495435124467041,
1.0574323173351916,
2.590169615000001
],
[
4.486305373401119,
3.172296952005577,
7.770508845
]
] | [
[
4.486305373401119,
0,
2.5901696149999998
],
[
1.4954351244670387,
4.22972926934077,
2.5901696149999998
],
[
0,
0,
5.18033923
]
] | [
58,
48,
48,
48
] | [
1,
1,
1
] | -0.20828 | 0 | 0.000969 | 225 | 225 | [
"Ce",
"Cd"
] |
mp-1226111 | mp-1226111 | Co7NiP4 | # generated using pymatgen
data_Co7NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50622400
_cell_length_b 5.56257800
_cell_length_c 6.58546273
_cell_angle_alpha 89.73824059
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co7NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56257800
_cell_length_b 3.50622400
_cell_length_c 6.58546273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26175941
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7531119999999998,
3.58464916864492,
0.4457094686981238
],
[
1.753112,
0.7927536556669051,
2.869417586869179
],
[
-1.2219789258506583e-16,
1.9956430322627678,
6.151556181217253
],
[
-2.9049035099139e-16,
4.744067451834123,
3.742532606981343
],
[
... | [
[
3.506224,
0,
2.1469429993468146e-16
],
[
-3.4060611257774105e-16,
5.562519949668497,
0.025412902706898142
],
[
0,
0,
6.58546273
]
] | [
27,
27,
27,
27,
27,
27,
27,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.535738 | 0 | 0 | 6 | 6 | [
"Co",
"Ni",
"P"
] |
mp-1102298 | mp-1102298 | Eu3B2Pt7 | # generated using pymatgen
data_Eu3B2Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41347781
_cell_length_b 8.41347781
_cell_length_c 8.41347764
_cell_angle_alpha 39.06153462
_cell_angle_beta 39.06153462
_cell_angle_gamma 39.06153442
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3B2Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62546999
_cell_length_b 5.62546999
_cell_length_c 23.28393724
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.520596592014487,
4.081004633025591,
6.858212984115361
],
[
1.098533845630023,
0.6875324443536106,
5.3165998509163455
],
[
0,
0,
0
],
[
5.096741114957918,
3.189865192542042,
10.872205287859712
],
[
2.5223893226865917,
1.578671884837158,
... | [
[
5.301792320355512,
0,
1.880667597515854
],
[
2.3173381172889975,
4.7685370773792,
1.880667597515854
],
[
0,
0,
8.41347764
]
] | [
63,
63,
63,
5,
5,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.830558 | 0 | 0 | 166 | 166 | [
"B",
"Eu",
"Pt"
] |
mp-1094246 | mp-1094246 | MgSn5 | # generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53003876
_cell_length_b 6.53003876
_cell_length_c 7.84583438
_cell_angle_alpha 74.27441906
_cell_angle_beta 74.27441906
_cell_angle_gamma 30.28393501
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.60665200
_cell_length_b 3.41144400
_cell_length_c 7.84583438
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.30666887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.971694518953385e-15,
4.706446853221283,
0.8015163413009825
],
[
1.705722000138328,
6.011174327585928,
-1.7151389022262542
],
[
1.7057220001383293,
2.054401596239756,
2.0077940543463897
],
[
-9.236063694100548e-16,
0.6144014950966946,
4.557620673138135... | [
[
3.4114440002766595,
0,
2.0889069877046266e-16
],
[
-1.7057220001383313,
6.049759694920128,
-1.769837930169415
],
[
0,
0,
7.84583438
]
] | [
12,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | 0.031194 | 0 | 0.077978 | 8 | 8 | [
"Mg",
"Sn"
] |
mp-1319466 | mp-1319466 | LiVGaO4 | # generated using pymatgen
data_LiVGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94493119
_cell_length_b 5.93065473
_cell_length_c 5.95104457
_cell_angle_alpha 60.12818055
_cell_angle_beta 60.15105999
_cell_angle_gamma 90.00788881
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32079961
_cell_length_b 5.93065473
_cell_length_c 5.94493119
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.03319649
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.019165846271882905,
1.8663683296118312,
0.03273566256549925
],
[
3.4231366306764723,
3.0014480150101575,
0.0056336592756128
],
[
2.5713611986470113,
0.000038942608642394975,
-1.4769056836359773
],
[
1.721137427962137,
2.4338740975284328,
2.994679941270... | [
[
5.14271874802542,
0,
-2.953829616815977
],
[
-1.700440242832543,
4.867826080274149,
-2.958881391099215
],
[
0,
0,
5.95104457
]
] | [
3,
3,
23,
23,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.374571 | 1.6503 | 0.052125 | 12 | 12 | [
"Ga",
"Li",
"O",
"V"
] |
mp-1094195 | mp-1094195 | La2Mg | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28905384
_cell_length_b 6.28905384
_cell_length_c 5.66912600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.43122062
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24801800
_cell_length_b 10.91655000
_cell_length_c 5.66912600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4172815000000014,
5.340040312838052,
-1.1261017238024993
],
[
1.4172815000000007,
3.675717517918402,
2.255043879234623
],
[
4.251844500000002,
1.746942442070035,
0.9303850025263467
],
[
4.251844500000001,
0.08261964715038456,
4.31153060556347
],
[
... | [
[
5.669126,
0,
3.4713385049315194e-16
],
[
2.076102618773619e-15,
5.422659959988436,
-3.1036249582390294
],
[
0,
0,
6.28905384
]
] | [
57,
57,
57,
57,
12,
12
] | [
1,
1,
1
] | -0.012763 | 0 | 0.06066 | 63 | 63 | [
"La",
"Mg"
] |
mp-5328 | mp-5328 | CdPS3 | # generated using pymatgen
data_CdPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29947438
_cell_length_b 6.29947438
_cell_length_c 7.59302183
_cell_angle_alpha 82.28313588
_cell_angle_beta 82.28313588
_cell_angle_gamma 120.00939286
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29858000
_cell_length_b 10.91152601
_cell_length_c 7.59302183
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.58061010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0335646759145374,
1.8205226450867058,
0.8458799393440575
],
[
6.067129351829075,
3.6352403583377684,
1.691759878688115
],
[
0.3030834467706214,
8.795628687787287e-17,
6.505831717087074
],
[
5.764045905058455,
1.5066417504814777e-17,
2.7789499916010416
... | [
[
6.0671293518290765,
0,
1.6917598786881154
],
[
3.0335646759145356,
5.455763003424474,
0.8458799393440568
],
[
0,
0,
7.59302183
]
] | [
48,
48,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.707149 | 2.1211 | 0 | 12 | 12 | [
"Cd",
"P",
"S"
] |
mp-21033 | mp-21033 | La(GePd)2 | # generated using pymatgen
data_La(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97061441
_cell_length_b 5.97061441
_cell_length_c 5.97061441
_cell_angle_alpha 136.53741065
_cell_angle_beta 136.53741065
_cell_angle_gamma 63.15057522
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42129000
_cell_length_b 4.42129000
_cell_length_c 10.17336400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.157334737760919,
2.5322231399731208,
-0.5580787877987823
],
[
1.2972584821680768,
1.5226881065670106,
3.2546909031024613
],
[
0.5374093953140826,
3.041183434905099,
1.3483060576878465
],
[
2.917183824614914,
1.013727811635033,
... | [
[
4.107071039265329,
0,
-1.6370011474201753
],
[
-0.6524778193363325,
4.054911246540132,
-1.6370011472761459
],
[
0,
0,
5.97061441
]
] | [
57,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.85727 | 0 | 0 | 139 | 139 | [
"Ge",
"La",
"Pd"
] |
mp-582421 | mp-582421 | KUCuSe3 | # generated using pymatgen
data_KUCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66130410
_cell_length_b 7.66130410
_cell_length_c 10.69996300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.92135129
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KUCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10492200
_cell_length_b 14.76251799
_cell_length_c 10.69996300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0524609987402043,
3.6391378350868124,
2.674990750000001
],
[
2.241123765512216e-16,
3.742121160594558,
8.024972250000001
],
[
0,
0,
5.3499815
],
[
0,
0,
0
],
[
2.0524609987402047,
0.4817009620581664,
8.024972250000001
],
[
-4.84... | [
[
4.1049219974804085,
0,
1.1628297624268048e-15
],
[
-2.0524609987402047,
7.381258995681372,
4.691195771679747e-16
],
[
0,
0,
10.699963
]
] | [
19,
19,
92,
92,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.301206 | 0 | 0 | 63 | 63 | [
"Cu",
"K",
"Se",
"U"
] |
mp-1218377 | mp-1218377 | SrCa3(BrN)2 | # generated using pymatgen
data_SrCa3(BrN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77816500
_cell_length_b 6.54607500
_cell_length_c 7.40478139
_cell_angle_alpha 72.84972247
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SrCa3(BrN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54607500
_cell_length_b 3.77816500
_cell_length_c 7.40478139
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.15027753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8890824999999998,
4.551439195863108,
3.6817805169035203
],
[
3.778165,
1.399775468971571,
4.495243493005876
],
[
1.8890825,
1.7129571297439088,
1.8546900815361649
],
[
-2.966824940697038e-16,
4.8451928225552985,
0.8958762891019073
],
[
3.778165... | [
[
3.778165,
0,
2.31345883695028e-16
],
[
-3.830083668702146e-16,
6.255001313633938,
-1.9302995809103578
],
[
0,
0,
7.40478139
]
] | [
38,
20,
20,
20,
35,
35,
7,
7
] | [
1,
1,
1
] | -1.593775 | 2.2574 | 0.011979 | 6 | 6 | [
"Br",
"Ca",
"N",
"Sr"
] |
mp-30841 | mp-30841 | UPd3 | # generated using pymatgen
data_UPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84243824
_cell_length_b 5.84243824
_cell_length_c 9.71336100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000267
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84243824
_cell_length_b 5.84243824
_cell_length_c 9.71336100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
0,
0,
4.8566805
],
[
0,
0,
0
],
[
2.9212190021082542,
1.6865666679821578,
2.4283402500000015
],
[
1.3636780624837266e-16,
3.3731333359643156,
7.285020750000001
],
[
-5.638579600888144e-16,
5.059700003946474,
4.856680500000001
],
[
... | [
[
5.842438004216508,
0,
1.6550279884992728e-15
],
[
-2.9212190021082547,
5.059700003946475,
3.577461644916048e-16
],
[
0,
0,
9.713361
]
] | [
92,
92,
92,
92,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.541269 | 0 | 0 | 194 | 194 | [
"Pd",
"U"
] |
mp-19945 | mp-19945 | Gd2MgGe2 | # generated using pymatgen
data_Gd2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30546000
_cell_length_b 7.30546000
_cell_length_c 4.30676100
_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_Gd2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30546000
_cell_length_b 7.30546000
_cell_length_c 4.30676100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.6787424080245966e-16,
6.00784227842,
2.35511227842
],
[
-1.4420903566998416e-16,
2.3551122784199996,
1.2976177215800002
],
[
-7.945616946249142e-17,
1.29761772158,
4.95034772158
],
[
-3.03121374594967e-16,
4.95034772158,
6.007842278420001
],
[
... | [
[
4.306761,
0,
2.6371305366713267e-16
],
[
-4.473304102649512e-16,
7.30546,
4.473304102649512e-16
],
[
0,
0,
7.30546
]
] | [
64,
64,
64,
64,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.769294 | 0 | 0 | 127 | 127 | [
"Gd",
"Ge",
"Mg"
] |
mp-22661 | mp-22661 | InAg(PS3)2 | # generated using pymatgen
data_InAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25918953
_cell_length_b 6.25918953
_cell_length_c 14.36996600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999499
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_InAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25918953
_cell_length_b 6.25918953
_cell_length_c 14.36996600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
10.7774745
],
[
0,
0,
3.5924915
],
[
6.051464881062646e-16,
3.613744668836091,
10.7774745
],
[
3.1295950019920773,
1.8068723344180448,
3.5924915000000013
],
[
6.051464881062646e-16,
3.613744668836091,
4.723235384608
],
[
6.0... | [
[
6.259190003984153,
0,
1.7730842217670816e-15
],
[
-3.129595001992075,
5.420617003254135,
3.832648211585563e-16
],
[
0,
0,
14.369966
]
] | [
49,
49,
47,
47,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.614595 | 1.2268 | 0 | 163 | 163 | [
"Ag",
"In",
"P",
"S"
] |
mp-21260 | mp-21260 | FeSn | # generated using pymatgen
data_FeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30479368
_cell_length_b 5.30479368
_cell_length_c 4.46408700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999605
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30479368
_cell_length_b 5.30479368
_cell_length_c 4.46408700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
4.464087000000001,
2.297043135786353,
1.3261982616406889
],
[
8.794387449756638e-16,
2.297043135786353,
-1.3261985783593115
],
[
1.7588774899513276e-15,
4.594086271572706,
-3.167186228836272e-7
],
[
0,
0,
0
],
[
2.2320435000000014,
3.06272418... | [
[
4.464087,
0,
2.7334649278326554e-16
],
[
1.7588774899513276e-15,
4.594086271572706,
-2.652397156718623
],
[
0,
0,
5.30479368
]
] | [
26,
26,
26,
50,
50,
50
] | [
1,
1,
1
] | -0.002731 | 0 | 0 | 191 | 191 | [
"Fe",
"Sn"
] |
mp-696965 | mp-696965 | Cs3TbF6 | # generated using pymatgen
data_Cs3TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14036286
_cell_length_b 7.14036286
_cell_length_c 7.14036286
_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_Cs3TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09799800
_cell_length_b 10.09799800
_cell_length_c 10.09799800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.122490419332607,
2.9150409308866596,
7.14036286
],
[
2.0612452096663056,
1.4575204654433302,
3.570181430000002
],
[
6.1837356289989085,
4.3725613963299885,
10.71054429
],
[
0,
0,
0
],
[
6.444046164037249,
4.556628740869897,
7.1403628600... | [
[
6.183735628998909,
0,
3.570181429999999
],
[
2.061245209666301,
5.830081861773318,
3.5701814300000003
],
[
0,
0,
7.140362859999999
]
] | [
55,
55,
55,
65,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.541598 | 5.9318 | 0 | 225 | 225 | [
"Cs",
"F",
"Tb"
] |
mp-1208820 | mp-1208820 | Sr2LuTaO6 | # generated using pymatgen
data_Sr2LuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86271800
_cell_length_b 5.89095600
_cell_length_c 8.29842800
_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_Sr2LuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86271800
_cell_length_b 5.89095600
_cell_length_c 8.29842800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.011860278513999825,
2.849496653892,
2.090556578616
],
[
0.011860278513999815,
3.041459346108,
6.207871421384
],
[
2.9432192785139994,
5.794974653892,
2.0586574213840003
],
[
2.943219278514,
0.09598134610799999,
6.239770578616
],
[
0.01731260625... | [
[
5.862718,
0,
3.589879416501786e-16
],
[
-3.6071702046589476e-16,
5.890956,
3.6071702046589476e-16
],
[
0,
0,
8.298428
]
] | [
38,
38,
38,
38,
71,
71,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.601108 | 3.4697 | 0.003288 | 34 | 34 | [
"Lu",
"O",
"Sr",
"Ta"
] |
mp-10453 | mp-10453 | Lu(SiRu)2 | # generated using pymatgen
data_Lu(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55823354
_cell_length_b 5.55823354
_cell_length_c 5.55823354
_cell_angle_alpha 135.92202951
_cell_angle_beta 135.92202951
_cell_angle_gamma 64.10090187
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17131400
_cell_length_b 4.17131400
_cell_length_c 9.42210801
_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
],
[
2.0373490756993746,
2.4037215354563406,
-0.5254795493990233
],
[
1.1955274306936652,
1.410516766941704,
2.953247197283092
],
[
0.49140194293711315,
2.860678726798534,
1.2138838241315693
],
[
2.7414745634559265,
0.953559575599511,... | [
[
3.8665108737153333,
0,
-1.565232946437036
],
[
-0.6336343673222934,
3.8142383023980453,
-1.565232945678895
],
[
0,
0,
5.558233539999999
]
] | [
71,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.867326 | 0 | 0 | 139 | 139 | [
"Lu",
"Si",
"Ru"
] |
mp-1183894 | mp-1183894 | Eu2MgSn | # generated using pymatgen
data_Eu2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59659885
_cell_length_b 5.59659885
_cell_length_c 5.59659885
_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_Eu2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91478600
_cell_length_b 7.91478600
_cell_length_c 7.91478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.846796778890776,
3.4272028693867833,
8.394898275000001
],
[
1.6155989262969253,
1.1424009564622606,
2.798299425
],
[
3.2311978525938505,
2.2848019129245216,
5.596598850000001
],
[
0,
0,
0
]
] | [
[
4.846796778890776,
0,
2.798299425000001
],
[
1.6155989262969253,
4.569603825849044,
2.7982994250000006
],
[
0,
0,
5.59659885
]
] | [
63,
63,
12,
50
] | [
1,
1,
1
] | -0.441132 | 0 | 0.033449 | 225 | 225 | [
"Eu",
"Mg",
"Sn"
] |
mp-1225406 | mp-1225406 | Eu2Cu4Si3Ge | # generated using pymatgen
data_Eu2Cu4Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14167400
_cell_length_b 4.14167400
_cell_length_c 9.90883700
_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_Eu2Cu4Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14167400
_cell_length_b 4.14167400
_cell_length_c 9.90883700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
9.879903195959999
],
[
2.070837,
2.070837,
4.964307519326001
],
[
-1.2680219518029538e-16,
2.070837,
2.541626599337
],
[
2.070837,
0,
7.420093863731999
],
[
2.070837,
0,
2.541626599337
],
[
-1.2680219518029538e-16,
2.070... | [
[
4.141674,
0,
2.5360439036059075e-16
],
[
-2.5360439036059075e-16,
4.141674,
2.5360439036059075e-16
],
[
0,
0,
9.908837
]
] | [
63,
63,
29,
29,
29,
29,
14,
14,
14,
32
] | [
1,
1,
1
] | -0.426363 | 0 | 0.002719 | 99 | 99 | [
"Cu",
"Eu",
"Ge",
"Si"
] |
mp-1272781 | mp-1272781 | Cr2CuO4 | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91927775
_cell_length_b 5.91922777
_cell_length_c 6.09446206
_cell_angle_alpha 59.01172484
_cell_angle_beta 59.01126055
_cell_angle_gamma 87.22231575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02652315
_cell_length_b 6.09446206
_cell_length_c 8.16573416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8080733293102945,
3.0305572359663135,
-1.3450839496975848
],
[
1.7290001470956906,
0.606109507611805,
3.040069640603729
],
[
3.4203419565256197,
3.0306881577147062,
-2.735732850603634
],
[
0.8081270798984793,
3.0304845016616513,
1.614546954137086
],
... | [
[
5.224615815000184,
0,
-2.781416847329648
],
[
-1.8418339406515591,
4.848953644152747,
-2.850958296603868
],
[
0,
0,
5.91922777
]
] | [
24,
24,
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.935202 | 0 | 0.024588 | 74 | 74 | [
"Cr",
"Cu",
"O"
] |
mp-1219953 | mp-1219953 | PrDyAl4 | # generated using pymatgen
data_PrDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64222704
_cell_length_b 5.64222704
_cell_length_c 5.64222704
_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_PrDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97931400
_cell_length_b 7.97931400
_cell_length_c 7.97931400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.8863119505594765,
3.455144315233473,
8.463340559999999
],
[
3.2575445579142848,
4.029711780561364,
5.642227039999999
],
[
2.4437667642735583,
1.7280005955118247,
4.23272255534296
],
[
2.4437667642735583,
1.7280005955118247,
... | [
[
4.886311950559478,
0,
2.8211135199999995
],
[
1.6287706501864914,
4.6068590869779635,
2.82111352
],
[
0,
0,
5.642227039999999
]
] | [
59,
66,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.493386 | 0 | 0.010323 | 216 | 216 | [
"Al",
"Dy",
"Pr"
] |
mp-867357 | mp-867357 | Tc3Ni | # generated using pymatgen
data_Tc3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38434874
_cell_length_b 5.38434874
_cell_length_c 4.33432900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tc3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38434874
_cell_length_b 5.38434874
_cell_length_c 4.33432900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0835822500000003,
0.7761021221660367,
4.040100432546375
],
[
3.2507467500000016,
3.886880244743384,
1.3479265533580145
],
[
3.2507467500000007,
1.5522042443320738,
2.4490332852656516e-7
],
[
3.2507467500000016,
3.8868802447433843,
-1.3479253268314053
... | [
[
4.334329,
0,
2.654011068150774e-16
],
[
1.785254833359771e-15,
4.6629823669094215,
-2.6921736342850324
],
[
0,
0,
5.38434874
]
] | [
43,
43,
43,
43,
43,
43,
28,
28
] | [
1,
1,
1
] | -0.104417 | 0 | 0 | 194 | 194 | [
"Tc",
"Ni"
] |
mp-1079403 | mp-1079403 | Sr2CoOsO6 | # generated using pymatgen
data_Sr2CoOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67186352
_cell_length_b 5.67186352
_cell_length_c 5.67186352
_cell_angle_alpha 121.32468010
_cell_angle_beta 121.32468010
_cell_angle_gamma 87.72050251
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2CoOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55792200
_cell_length_b 5.55792200
_cell_length_c 8.17919001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0633962687468641,
3.447764321196753,
0.11279703592575441
],
[
3.2512015266255943,
1.1492547737322512,
0.1127970359754455
],
[
0,
0,
0
],
[
1.657298897686229,
2.2985095474645023,
-2.7231347240494
],
[
0.8696112483983274,
1.2060647357073835,
... | [
[
4.845104155564959,
0,
-2.7231347239997095
],
[
-1.5305063601925006,
4.597019094929004,
-2.72313472409909
],
[
0,
0,
5.671863519999999
]
] | [
38,
38,
27,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.243781 | 0 | 0 | 87 | 87 | [
"Co",
"O",
"Os",
"Sr"
] |
mp-1189495 | mp-1189495 | TbB2Os | # generated using pymatgen
data_TbB2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34044500
_cell_length_b 5.92661400
_cell_length_c 6.39107000
_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_TbB2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34044500
_cell_length_b 5.92661400
_cell_length_c 6.39107000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.33511125,
0.058329734987999995,
2.14820479482
],
[
1.3351112499999997,
3.0216367349880002,
1.0473302051800002
],
[
4.00533375,
5.868284265012,
4.24286520518
],
[
4.00533375,
2.9049772650119996,
5.34373979482
],
[
0.4422422504499999,
2.15740... | [
[
5.340445,
0,
3.270079437636243e-16
],
[
-3.629004432440946e-16,
5.926614,
3.629004432440946e-16
],
[
0,
0,
6.39107
]
] | [
65,
65,
65,
65,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.554523 | 0 | 0 | 62 | 62 | [
"B",
"Os",
"Tb"
] |
mp-1106162 | mp-1106162 | Nb3P | # generated using pymatgen
data_Nb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10481600
_cell_length_b 7.66544588
_cell_length_c 7.66544588
_cell_angle_alpha 83.63436397
_cell_angle_beta 70.55050550
_cell_angle_gamma 70.55050550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_Nb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22196399
_cell_length_b 10.22196399
_cell_length_c 5.10481600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.210172163856381,
1.327476479649262,
7.969790428231521
],
[
3.539690341453541,
5.900543577572959,
1.372959467444388
],
[
6.490731540247001,
7.112039247384033,
8.549684711376647
],
[
3.1999406619803707,
0.11598080983818859,
2.537797781012262
],
[
... | [
[
4.813511569938848,
0,
1.6997802092979086
],
[
2.406755783829799,
7.228020057222221,
0.8498901038393474
],
[
0,
0,
7.665445880895154
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.611744 | 0 | 0.025357 | 82 | 82 | [
"Nb",
"P"
] |
mp-1210138 | mp-1210138 | NaNd(CO3)2 | # generated using pymatgen
data_NaNd(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16955500
_cell_length_b 6.41023000
_cell_length_c 7.15275700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaNd(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16955500
_cell_length_b 6.41023000
_cell_length_c 7.15275700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.893029241969384e-16,
3.09155136532,
0.1988037280580002
],
[
-2.032104583679785e-16,
3.31867863468,
3.775182228058
],
[
2.5847775,
0.8319837516999999,
2.3458038802060006
],
[
2.5847774999999995,
5.5782462483,
5.922182380206
],
[
2.5847774999999... | [
[
5.169555,
0,
3.1654394918830975e-16
],
[
-3.925133825649169e-16,
6.41023,
3.925133825649169e-16
],
[
0,
0,
7.152757
]
] | [
11,
11,
60,
60,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.526117 | 4.6713 | 0 | 26 | 26 | [
"C",
"Na",
"Nd",
"O"
] |
mp-11290 | mp-11290 | CaSn3 | # generated using pymatgen
data_CaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77876900
_cell_length_b 4.77876900
_cell_length_c 4.77876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77876900
_cell_length_b 4.77876900
_cell_length_c 4.77876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.4630760399286495e-16,
2.3893845,
2.3893845
],
[
2.3893845,
2.3893845,
2.926152079857299e-16
],
[
2.3893845,
0,
2.3893845
]
] | [
[
4.778769,
0,
2.926152079857299e-16
],
[
-2.926152079857299e-16,
4.778769,
2.926152079857299e-16
],
[
0,
0,
4.778769
]
] | [
20,
50,
50,
50
] | [
1,
1,
1
] | -0.40682 | 0 | 0 | 221 | 221 | [
"Ca",
"Sn"
] |
mp-1025098 | mp-1025098 | ThSiPt | # generated using pymatgen
data_ThSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96847468
_cell_length_b 7.96847468
_cell_length_c 7.96847468
_cell_angle_alpha 149.66737868
_cell_angle_beta 149.66737868
_cell_angle_gamma 43.42987472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16945200
_cell_length_b 4.16945200
_cell_length_c 14.80600199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.165337729379081,
2.330735722298976,
0.019853412132473425
],
[
1.0853596238743892,
3.334074417552046,
4.004090752005025
],
[
3.7281079547637677,
4.012877191793338,
5.7851994473528165
],
[
2.9438102340632573,
1.0028611060341297,
2.8917812827988003
],
... | [
[
4.024232037214586,
0,
-1.0908191750636367
],
[
-0.2956803848041807,
4.0133547810122785,
-1.0908191755734342
],
[
0,
0,
7.96847468
]
] | [
90,
90,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.176425 | 0 | 0 | 109 | 109 | [
"Pt",
"Si",
"Th"
] |
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