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-1225655 | mp-1225655 | Er2FeGe4 | # generated using pymatgen
data_Er2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13339800
_cell_length_b 4.16484500
_cell_length_c 8.03009851
_cell_angle_alpha 74.96985539
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16484500
_cell_length_b 15.51077000
_cell_length_c 4.13339800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0333495,
0.41307262724915783,
1.538370432769134
],
[
3.1000484999999998,
3.608261439556905,
5.407843804234453
],
[
1.0333494999999997,
1.2304048826793397,
4.582289812941197
],
[
1.0333494999999995,
1.8230157177815955,
6.789306796721686
],
[
3.1... | [
[
4.133398,
0,
2.5309763151510355e-16
],
[
-2.462987471400805e-16,
4.022363791936798,
-1.0800571278135345
],
[
0,
0,
8.030098250398355
]
] | [
68,
68,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.562657 | 0 | 0 | 38 | 38 | [
"Er",
"Fe",
"Ge"
] |
mp-1186820 | mp-1186820 | PuSb3 | # generated using pymatgen
data_PuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09525184
_cell_length_b 6.09525184
_cell_length_c 6.09525184
_cell_angle_alpha 137.70358516
_cell_angle_beta 137.70358516
_cell_angle_gamma 61.35727616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39811000
_cell_length_b 4.39811000
_cell_length_c 10.48435200
_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
],
[
2.9229707308632973,
1.0139281947954526,
1.460868549606521
],
[
0.5651148718247475,
3.041784584386358,
1.4608685491285966
],
[
1.7440428013440226,
2.027856389590905,
-1.5867573706324412
]
] | [
[
4.101898660382573,
0,
-1.5867573701545168
],
[
-0.6138130576945277,
4.05571277918181,
-1.5867573711103653
],
[
0,
0,
6.0952518399999995
]
] | [
94,
51,
51,
51
] | [
1,
1,
1
] | -0.48503 | 0 | 0.000554 | 139 | 139 | [
"Pu",
"Sb"
] |
mp-561786 | mp-561786 | Cs(TeO3)2 | # generated using pymatgen
data_Cs(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50973475
_cell_length_b 7.50973475
_cell_length_c 7.50973491
_cell_angle_alpha 59.21724060
_cell_angle_beta 59.21724060
_cell_angle_gamma 59.21724469
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42070980
_cell_length_b 7.42070980
_cell_length_c 18.50308764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.578603270565515,
5.327583086139494,
9.193121597834233
],
[
1.0572140249518238,
0.7431970452442624,
5.649353303799756
],
[
5.409958411755349,
6.070780131383757,
5.49955499372549
],
[
4.31790864775867,
3.0353900656918786,
3.6663699958169933
],
[
... | [
[
6.45171776752398,
0,
3.6663699958169933
],
[
2.1840995279933595,
6.070780131383757,
3.6663699958169933
],
[
0,
0,
7.50973491
]
] | [
55,
55,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.646809 | 0.5136 | 0 | 166 | 166 | [
"Cs",
"O",
"Te"
] |
mp-1184644 | mp-1184644 | Ho2TlIn | # generated using pymatgen
data_Ho2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33443053
_cell_length_b 5.33443053
_cell_length_c 5.33443053
_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_Ho2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54402400
_cell_length_b 7.54402400
_cell_length_c 7.54402400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.619752353703287,
3.266658216706108,
8.001645794999998
],
[
1.5399174512344307,
1.088886072235369,
2.667215265000001
],
[
0,
0,
0
],
[
3.0798349024688596,
2.177772144470738,
5.33443053
]
] | [
[
4.619752353703287,
0,
2.6672152649999994
],
[
1.5399174512344282,
4.355544288941478,
2.6672152649999994
],
[
0,
0,
5.33443053
]
] | [
67,
67,
81,
49
] | [
1,
1,
1
] | -0.382282 | 0 | 0 | 225 | 225 | [
"Ho",
"In",
"Tl"
] |
mp-29487 | mp-29487 | PdCl2 | # generated using pymatgen
data_PdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62240111
_cell_length_b 8.62240111
_cell_length_c 8.62240136
_cell_angle_alpha 108.01460550
_cell_angle_beta 108.01460550
_cell_angle_gamma 108.01460674
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.95263004
_cell_length_b 13.95263004
_cell_length_c 9.22412949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.31046728072516,
0.4111690262995273,
-0.2575089290298836
],
[
0.1573845069831508,
0.6040362535469653,
2.2768400452990907
],
[
-0.45109631495592345,
2.2500467755996283,
-0.5544650256085771
],
[
2.2180566114312303,
6.920791713006227,
3.5467927217313373
... | [
[
8.199711284860715,
0,
-2.666558783649273
],
[
-3.6711873927043253,
7.331960739305754,
-2.666558783649273
],
[
0,
0,
8.62240136
]
] | [
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46,
46,
46,
46,
46,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.890196 | 1.4306 | 0 | 148 | 148 | [
"Cl",
"Pd"
] |
mp-30682 | mp-30682 | ZrGa | # generated using pymatgen
data_ZrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63232389
_cell_length_b 10.63232389
_cell_length_c 10.63232389
_cell_angle_alpha 158.88327548
_cell_angle_beta 158.88327548
_cell_angle_gamma 30.03763089
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89647000
_cell_length_b 3.89647000
_cell_length_c 20.53826400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.587466380998559,
3.6265970950130746,
8.516777339276489
],
[
0.1281621744171966,
2.115681179145451,
0.6875917003326055
],
[
2.5783609455755614,
2.669550715986653,
3.2006153944030515
],
[
1.1190567389941994,
1.1586348001190299,
6.003753645459171
],
[... | [
[
3.8304979714388856,
0,
-0.7139774248157599
],
[
-0.13308028686912485,
3.8281855161056835,
-0.7139774253220181
],
[
0,
0,
10.63232389
]
] | [
40,
40,
40,
40,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.62641 | 0 | 0 | 141 | 141 | [
"Zr",
"Ga"
] |
mp-556605 | mp-556605 | ZrO2 | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13195700
_cell_length_b 5.15922000
_cell_length_c 5.34938900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13195700
_cell_length_b 5.15922000
_cell_length_c 5.34938900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
3.7651731561039994,
3.86190317568,
0.1627391121580005
],
[
1.3667838438959998,
3.86190317568,
2.837433612158
],
[
1.366783843896,
1.28229317568,
5.186649887842001
],
[
3.765173156104,
1.28229317568,
2.5119553878420007
],
[
2.3789186673500002,
... | [
[
5.131957,
0,
3.1424173567059265e-16
],
[
-3.159111129548504e-16,
5.15922,
3.159111129548504e-16
],
[
0,
0,
5.349389
]
] | [
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.792092 | 3.7114 | 0.021525 | 29 | 29 | [
"Zr",
"O"
] |
mp-8452 | mp-8452 | NaLiS | # generated using pymatgen
data_NaLiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04041600
_cell_length_b 4.04041600
_cell_length_c 6.54949700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaLiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04041600
_cell_length_b 4.04041600
_cell_length_c 6.54949700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.020208,
0,
4.247204715566
],
[
-1.237020630405938e-16,
2.020208,
2.302292284434
],
[
2.020208,
2.020208,
2.474041260811876e-16
],
[
0,
0,
0
],
[
2.020208,
0,
1.4176517246440001
],
[
-1.237020630405938e-16,
2.020208,
5.13... | [
[
4.040416,
0,
2.474041260811876e-16
],
[
-2.474041260811876e-16,
4.040416,
2.474041260811876e-16
],
[
0,
0,
6.549497
]
] | [
11,
11,
3,
3,
16,
16
] | [
1,
1,
1
] | -1.37375 | 2.1966 | 0 | 129 | 129 | [
"Na",
"Li",
"S"
] |
mp-313 | mp-313 | YC2 | # generated using pymatgen
data_YC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05388196
_cell_length_b 4.05388196
_cell_length_c 4.05388196
_cell_angle_alpha 125.93790242
_cell_angle_beta 125.93790242
_cell_angle_gamma 79.99022568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68476200
_cell_length_b 3.68476200
_cell_length_c 6.21135201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YC2... | [
[
0,
0,
0
],
[
1.4685470771033573,
1.9169148673192165,
-1.1755530845456956
],
[
0.9592850170365669,
1.2521680372556023,
1.8801833508621626
]
] | [
[
3.28223998089275,
0,
-1.6746258469676099
],
[
-0.8544078867528256,
3.169082904574819,
-1.6746258467159232
],
[
0,
0,
4.05388196
]
] | [
39,
6,
6
] | [
1,
1,
1
] | -0.189004 | 0 | 0.068495 | 139 | 139 | [
"Y",
"C"
] |
mp-10777 | mp-10777 | RbCeSe2 | # generated using pymatgen
data_RbCeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38995049
_cell_length_b 8.38995049
_cell_length_c 8.38995026
_cell_angle_alpha 30.53714921
_cell_angle_beta 30.53714921
_cell_angle_gamma 30.53715069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41888587
_cell_length_b 4.41888587
_cell_length_c 23.97794311
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.1177651672988955,
1.8895201343446646,
5.358661841372796
],
[
1.453907430466494,
0.8811399242489476,
3.063884026995776
],
[
4.781622904131297,
2.897900344440382,
7.653439655749814
]
] | [
[
4.2629079687970055,
0,
1.1636867113727956
],
[
1.9726223658007853,
3.779040268689329,
1.1636867113727953
],
[
0,
0,
8.38995026
]
] | [
37,
58,
34,
34
] | [
1,
1,
1
] | -1.921283 | 0.0926 | 0 | 166 | 166 | [
"Rb",
"Ce",
"Se"
] |
mp-1186005 | mp-1186005 | MnZnNi2 | # generated using pymatgen
data_MnZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08619331
_cell_length_b 4.08619331
_cell_length_c 4.08619331
_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_MnZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77875000
_cell_length_b 5.77875000
_cell_length_c 5.77875000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3591648074893485,
1.6681814333123732,
4.08619331
],
[
0,
0,
0
],
[
3.5387472112340217,
2.50227214996856,
6.129289965
],
[
1.179582403744674,
0.8340907166561874,
2.0430966550000007
]
] | [
[
3.5387472112340213,
0,
2.0430966550000003
],
[
1.1795824037446738,
3.3363628666247465,
2.043096655
],
[
0,
0,
4.086193309999999
]
] | [
25,
30,
28,
28
] | [
1,
1,
1
] | -0.170577 | 0 | 0 | 225 | 225 | [
"Mn",
"Ni",
"Zn"
] |
mp-624190 | mp-624190 | GePbS3 | # generated using pymatgen
data_GePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66516400
_cell_length_b 6.95960600
_cell_length_c 7.53990696
_cell_angle_alpha 74.75466184
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95960600
_cell_length_b 10.66516400
_cell_length_c 7.53990696
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.24533816
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8336035732641869,
5.924066273104917,
2.2265129624600006
],
[
-0.3364395731399324,
1.350501725177053,
7.559094962460001
],
[
3.1433634268600676,
1.3505017251770528,
8.438651037540001
],
[
5.313406573264187,
5.924066273104917,
3.106069037540001
],
[
... | [
[
6.959606,
0,
4.261529605613357e-16
],
[
-1.9826389998757452,
7.274567998281969,
4.616861462216425e-16
],
[
0,
0,
10.665164
]
] | [
32,
32,
32,
32,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.733139 | 1.8211 | 0 | 14 | 14 | [
"Ge",
"Pb",
"S"
] |
mp-768240 | mp-768240 | BaY2F8 | # generated using pymatgen
data_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39332571
_cell_length_b 6.39332571
_cell_length_c 4.33404409
_cell_angle_alpha 84.78556013
_cell_angle_beta 84.78556013
_cell_angle_gamma 112.75347870
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08034800
_cell_length_b 10.64740000
_cell_length_c 4.33404409
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.44668934
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.158053879459434,
0,
-0.19694668533912638
],
[
4.052467473362493,
1.9028632634521738,
3.110579754435431
],
[
3.770621020642866,
3.9371322663197463,
0.022232115295780102
],
[
3.4954961778046822,
3.928214593145784,
4.047377197135848
],
[
3.2703622... | [
[
4.316107758918868,
0,
-0.39389337067825275
],
[
-0.8091270238323769,
5.839995529771921,
-2.4727270989122836
],
[
0,
0,
6.393325710000001
]
] | [
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.384793 | 7.2732 | 0 | 12 | 12 | [
"Ba",
"Y",
"F"
] |
mp-1189263 | mp-1189263 | Pd(NO3)2 | # generated using pymatgen
data_Pd(NO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90990700
_cell_length_b 6.19930700
_cell_length_c 8.25975140
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.00392722
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pd(NO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90990700
_cell_length_b 6.19930700
_cell_length_c 8.25975140
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.00392722
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
-1.897990368620445e-16,
3.0996535,
4.1298757
],
[
3.3747856393053657,
1.9547840811610002,
0.4203084101224616
],
[
3.3747856393053657,
1.144869418839,
4.550184110122462
],
[
1.3204833705147914,
4.244522918839,
6.40360327943927... | [
[
4.695269009820157,
0,
-1.435839710438265
],
[
-3.79598073724089e-16,
6.199307,
3.79598073724089e-16
],
[
0,
0,
8.2597514
]
] | [
46,
46,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.756263 | 1.3005 | 0 | 14 | 14 | [
"N",
"O",
"Pd"
] |
mp-1153 | mp-1153 | Li2S | # generated using pymatgen
data_Li2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04561387
_cell_length_b 4.04561387
_cell_length_c 4.04561387
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_Li2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72136200
_cell_length_b 5.72136200
_cell_length_c 5.72136200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
3.5036043853226757,
2.4774224194565893,
6.068420805000001
],
[
1.167868128440892,
0.8258074731521963,
2.022806935
],
[
0,
0,
0
]
] | [
[
3.503604385322676,
0,
2.0228069349999998
],
[
1.1678681284408918,
3.303229892608785,
2.022806935
],
[
0,
0,
4.04561387
]
] | [
3,
3,
16
] | [
1,
1,
1
] | -1.503765 | 3.5385 | 0 | 225 | 225 | [
"Li",
"S"
] |
mp-975652 | mp-975652 | PrTe2 | # generated using pymatgen
data_PrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52485400
_cell_length_b 4.52485400
_cell_length_c 9.24669500
_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_PrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52485400
_cell_length_b 4.52485400
_cell_length_c 9.24669500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.262427,
0,
2.5176716212100003
],
[
-1.3853369919272746e-16,
2.262427,
6.729023378790001
],
[
0,
0,
0
],
[
2.262427,
2.262427,
2.770673983854549e-16
],
[
2.262427,
0,
5.830642232675001
],
[
-1.3853369919272746e-16,
2.262427,
... | [
[
4.524854,
0,
2.770673983854549e-16
],
[
-2.770673983854549e-16,
4.524854,
2.770673983854549e-16
],
[
0,
0,
9.246695
]
] | [
59,
59,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.552431 | 0 | 0 | 129 | 129 | [
"Pr",
"Te"
] |
mp-1224968 | mp-1224968 | FeNiPt2 | # generated using pymatgen
data_FeNiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68837700
_cell_length_b 2.68837700
_cell_length_c 7.30761000
_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_FeNiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68837700
_cell_length_b 2.68837700
_cell_length_c 7.30761000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.653805
],
[
1.3441885,
1.3441885,
1.7970070674900003
],
[
1.3441885,
1.3441885,
5.51060293251
]
] | [
[
2.688377,
0,
1.646156143975682e-16
],
[
-1.646156143975682e-16,
2.688377,
1.646156143975682e-16
],
[
0,
0,
7.30761
]
] | [
26,
28,
78,
78
] | [
1,
1,
1
] | -0.145676 | 0 | 0.063253 | 123 | 123 | [
"Fe",
"Ni",
"Pt"
] |
mp-15974 | mp-15974 | Mn(CrS2)2 | # generated using pymatgen
data_Mn(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16281350
_cell_length_b 7.16281350
_cell_length_c 7.16281350
_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_Mn(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12974800
_cell_length_b 10.12974800
_cell_length_c 10.12974800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.0677261511900427,
1.4621031831432387,
3.58140675
],
[
4.135452302380085,
2.9242063662864783,
7.1628135
],
[
7.2370415291651495,
5.1173611410013375,
12.534923625000001
],
[
6.203178453570128,
2.1931547747148583,
10.74422025
],
[
4.13545230238008... | [
[
6.203178453570128,
0,
3.581406750000001
],
[
2.0677261511900427,
5.848412732572958,
3.5814067500000006
],
[
0,
0,
7.1628134999999995
]
] | [
25,
25,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.985264 | 0 | 0 | 227 | 227 | [
"Cr",
"Mn",
"S"
] |
mp-3223 | mp-3223 | ThB2Ru3 | # generated using pymatgen
data_ThB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55829640
_cell_length_b 5.55829640
_cell_length_c 3.07715200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000476
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55829640
_cell_length_b 5.55829640
_cell_length_c 3.07715200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.2286197669662349e-15,
3.2090837688522758,
2.6660321593183384e-7
],
[
6.143098834831174e-16,
1.6045418844261374,
2.7791483333016096
],
[
1.5385760000000008,
2.4068128266392064,
1.389574299952413
],
[
1.5385760000000004,
2.406812... | [
[
3.077152,
0,
1.884212173644938e-16
],
[
1.8429296504493523e-15,
4.813625653278414,
-2.779147800095177
],
[
0,
0,
5.558296400000001
]
] | [
90,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.514029 | 0 | 0 | 191 | 191 | [
"Th",
"B",
"Ru"
] |
mp-1112121 | mp-1112121 | Cs2RbSbBr6 | # generated using pymatgen
data_Cs2RbSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62805755
_cell_length_b 8.62805755
_cell_length_c 8.62805755
_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_Cs2RbSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.20191600
_cell_length_b 12.20191600
_cell_length_c 12.20191600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.4907056745380425,
1.7611948724056645,
4.314028775000001
],
[
7.4721170236141266,
5.283584617216989,
12.942086324999998
],
[
4.981411349076086,
3.522389744811326,
8.62805755
],
[
0,
0,
0
],
[
3.6411227743163717,
5.4178440247302175,
6.306... | [
[
7.472117023614125,
0,
4.314028774999999
],
[
2.4907056745380434,
7.044779489622652,
4.314028774999999
],
[
0,
0,
8.62805755
]
] | [
55,
55,
37,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.655396 | 3.0273 | 0.037498 | 225 | 225 | [
"Br",
"Cs",
"Rb",
"Sb"
] |
mp-9245 | mp-9245 | LiGaPdF6 | # generated using pymatgen
data_LiGaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16362935
_cell_length_b 5.16362935
_cell_length_c 9.35780200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999161
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiGaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16362935
_cell_length_b 5.16362935
_cell_length_c 9.35780200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.270113807583524e-16,
2.981222669196882,
7.0183515000000005
],
[
2.5818150024123203,
1.4906113345984409,
2.3394505000000008
],
[
2.5818150024123203,
1.4906113345984409,
7.0183515000000005
],
[
3.270113807583524e-16,
2.981222669196882,
2.3394505000000008... | [
[
5.163630004824639,
0,
1.4627373322698108e-15
],
[
-2.581815002412318,
4.471834003795323,
3.161811077730414e-16
],
[
0,
0,
9.357802
]
] | [
3,
3,
31,
31,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.482002 | 0 | 0.012087 | 163 | 163 | [
"F",
"Ga",
"Li",
"Pd"
] |
mp-30387 | mp-30387 | HoAu4 | # generated using pymatgen
data_HoAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24977752
_cell_length_b 5.24977752
_cell_length_c 5.24977752
_cell_angle_alpha 99.32437636
_cell_angle_beta 99.32437636
_cell_angle_gamma 132.52817472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79628800
_cell_length_b 6.79628800
_cell_length_c 4.22629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
2.707701705233746,
0.9726162816145482,
4.341728171062123
],
[
3.095494488030851,
3.8330850525285247,
3.459813885639627
],
[
4.260298486866724,
2.8845501402993667,
6.060611595980756
],
[
1.5428977063978724,
1.9211511938437051,
... | [
[
3.8687974616989926,
0,
1.701176357591243
],
[
1.9343987315656046,
4.805701334143072,
0.8505881791105072
],
[
0,
0,
5.24977752
]
] | [
67,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.597911 | 0 | 0 | 87 | 87 | [
"Au",
"Ho"
] |
mp-1222108 | mp-1222108 | Mg4SiGe | # generated using pymatgen
data_Mg4SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52438700
_cell_length_b 4.52438700
_cell_length_c 6.38675800
_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_Mg4SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52438700
_cell_length_b 4.52438700
_cell_length_c 6.38675800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2621935,
0,
4.7854061666600005
],
[
-1.385194014413474e-16,
2.2621935,
1.6013518333400003
],
[
2.2621935,
0,
1.6013518333400003
],
[
-1.385194014413474e-16,
2.2621935,
4.7854061666600005
],
[
2.2621935,
2.2621935,
3.1933790000000006
]... | [
[
4.524387,
0,
2.770388028826948e-16
],
[
-2.770388028826948e-16,
4.524387,
2.770388028826948e-16
],
[
0,
0,
6.386758
]
] | [
12,
12,
12,
12,
14,
32
] | [
1,
1,
1
] | -0.204423 | 0.4928 | 0 | 123 | 123 | [
"Ge",
"Mg",
"Si"
] |
mp-557719 | mp-557719 | PbS | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24666494
_cell_length_b 4.24666494
_cell_length_c 32.82622700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02615936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00432000
_cell_length_b 6.00706200
_cell_length_c 32.82622700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | [
[
3.5561323863142125,
3.5545091442845047,
6.785968950348001
],
[
0.6924714405296237,
0.6921553530996484,
26.040258049652003
],
[
1.4318304728922946,
1.4311768955924282,
9.627144549651998
],
[
2.8167733539515414,
2.8154876017917245,
23.199082450347998
],
... | [
[
4.24666494,
0,
2.600332312911143e-16
],
[
0.0019388868438362536,
4.246664497384153,
2.600332312911143e-16
],
[
0,
0,
32.826227
]
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.726408 | 2.0794 | 0.058116 | 64 | 64 | [
"Pb",
"S"
] |
mp-1187086 | mp-1187086 | Sr2HgGe | # generated using pymatgen
data_Sr2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57182042
_cell_length_b 5.57182042
_cell_length_c 5.57182042
_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_Sr2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87974401
_cell_length_b 7.87974401
_cell_length_c 7.87974401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6084460096816282,
1.1373430806183205,
2.78591021
],
[
4.82533802904488,
3.412029241854965,
8.357730629999997
],
[
0,
0,
0
],
[
3.2168920193632524,
2.2746861612366427,
5.571820419999998
]
] | [
[
4.82533802904488,
0,
2.785910209999999
],
[
1.6084460096816258,
4.549372322473286,
2.785910209999999
],
[
0,
0,
5.571820419999999
]
] | [
38,
38,
80,
32
] | [
1,
1,
1
] | -0.560855 | 0.1923 | 0.014526 | 225 | 225 | [
"Ge",
"Hg",
"Sr"
] |
mp-999549 | mp-999549 | WN2 | # generated using pymatgen
data_WN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93085981
_cell_length_b 2.93085981
_cell_length_c 3.91914200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999580
_symmetry_Int_Tables_number 1
_chemical_formula_structural WN... | # generated using pymatgen
data_WN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93085981
_cell_length_b 2.93085981
_cell_length_c 3.91914200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WN... | [
[
-1.8247847662761981e-16,
1.692132664453347,
1.959571
],
[
0,
0,
0.7103484066419997
],
[
0,
0,
3.2087935933579996
]
] | [
[
2.9308599960597057,
0,
8.302450655618334e-16
],
[
-1.465429998029853,
2.5381989966800202,
1.7946340425330597e-16
],
[
0,
0,
3.919142
]
] | [
74,
7,
7
] | [
1,
1,
1
] | -0.508326 | 1.5321 | 0.030941 | 187 | 187 | [
"W",
"N"
] |
mp-22539 | mp-22539 | CeNiSb2 | # generated using pymatgen
data_CeNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39070300
_cell_length_b 4.39070300
_cell_length_c 9.50676900
_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_CeNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39070300
_cell_length_b 4.39070300
_cell_length_c 9.50676900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3442650937391703e-16,
2.1953515,
2.2357829198820003
],
[
2.1953515,
0,
7.270986080118
],
[
2.1953515,
2.1953515,
2.6885301874783405e-16
],
[
0,
0,
0
],
[
2.1953515,
0,
1.3710377048730003
],
[
-1.3442650937391703e-16,
2.1953... | [
[
4.390703,
0,
2.6885301874783405e-16
],
[
-2.6885301874783405e-16,
4.390703,
2.6885301874783405e-16
],
[
0,
0,
9.506769
]
] | [
58,
58,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.816388 | 0 | 0 | 129 | 129 | [
"Ce",
"Ni",
"Sb"
] |
mp-1217439 | mp-1217439 | Th7Se12 | # generated using pymatgen
data_Th7Se12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12302700
_cell_length_b 11.72313636
_cell_length_c 11.72313636
_cell_angle_alpha 120.00000201
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Th7Se12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72313618
_cell_length_b 11.72313618
_cell_length_c 4.12302700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0922702500000003,
2.1371985935966368e-32,
1.893469431880543e-16
],
[
3.09227025,
5.7297346783038545,
6.615160894067202
],
[
3.0922702500000003,
1.5587692607326504,
7.516083777011069
],
[
3.0922702500000003,
2.8640297551221594,
3.4534602250839668
],
... | [
[
4.123027,
0,
2.5246259091740573e-16
],
[
-6.216633945893531e-16,
10.152533694158665,
-5.861567823837764
],
[
0,
0,
11.72313636
]
] | [
90,
90,
90,
90,
90,
90,
90,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.042313 | 0 | 0 | 174 | 174 | [
"Se",
"Th"
] |
mp-621612 | mp-621612 | AgPb2Br5 | # generated using pymatgen
data_AgPb2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16663832
_cell_length_b 9.16663832
_cell_length_c 8.09200719
_cell_angle_alpha 84.58486366
_cell_angle_beta 84.58486366
_cell_angle_gamma 46.14459070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgPb2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.86681800
_cell_length_b 7.18467000
_cell_length_c 8.09200719
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.88754358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.304988072166331,
1.8102185241829827e-17,
3.1755107251057115
],
[
-0.16264471084518317,
4.024661497638908,
4.201492473910686
],
[
0.5470348432059751,
7.536243048912819,
6.1882671014463595
],
[
5.73765187943632,
0.5130799463649985,
-0.6008990234135662
... | [
[
6.609976144332662,
0,
-2.8156168697885793
],
[
-0.3252894216903664,
8.049322995277818,
-0.7636533721786307
],
[
0,
0,
9.166638320000002
]
] | [
47,
47,
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.100401 | 2.0142 | 0.020049 | 15 | 15 | [
"Ag",
"Br",
"Pb"
] |
mp-1176631 | mp-1176631 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25814200
_cell_length_b 4.91663000
_cell_length_c 7.67298100
_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_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25814200
_cell_length_b 4.91663000
_cell_length_c 7.67298100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.629071,
0.16143754605,
5.75473575
],
[
1.6290709999999997,
4.7551973705799995,
1.9182452500000005
],
[
-1.5052837980229627e-16,
2.458315,
1.5052837980229627e-16
],
[
-1.5052837980229627e-16,
2.458315,
3.8364905
],
[
1.629071,
1.22518977959,... | [
[
3.258142,
0,
1.9950365857337778e-16
],
[
-3.0105675960459254e-16,
4.91663,
3.0105675960459254e-16
],
[
0,
0,
7.672981
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.012964 | 3.344 | 0.034409 | 51 | 51 | [
"F",
"Li",
"Mn"
] |
mp-1541522 | mp-1541522 | BiPO4 | # generated using pymatgen
data_BiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78232835
_cell_length_b 4.78162807
_cell_length_c 7.26721500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.23327217
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44694775
_cell_length_b 7.06442691
_cell_length_c 7.26721500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.767436652261463,
4.1290620030652825,
3.63365110329
],
[
0.5779910221556432,
0.6333316873079785,
0.00004360328999971808
],
[
1.4797639239629958,
1.6224046584994587,
3.633600232785
],
[
2.8656637504541105,
3.139989031873802,
7.267207732785001
],
[
... | [
[
4.78162807,
0,
2.927902755319318e-16
],
[
-0.4362003955828938,
4.762393690373261,
2.9283315531495715e-16
],
[
0,
0,
7.267215
]
] | [
83,
83,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.412291 | 4.0348 | 0 | 63 | 63 | [
"Bi",
"O",
"P"
] |
mp-30175 | mp-30175 | Ca(AlZn)2 | # generated using pymatgen
data_Ca(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38564897
_cell_length_b 6.38564897
_cell_length_c 6.38564897
_cell_angle_alpha 142.09216818
_cell_angle_beta 142.09216818
_cell_angle_gamma 54.68998864
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14821400
_cell_length_b 4.14821400
_cell_length_c 11.34419201
_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
],
[
0.6337806567959033,
2.9219364260468783,
1.8454532557275931
],
[
2.826792471724273,
0.973978808682293,
1.8454532554199403
],
[
1.3517379303043948,
1.5217873457527966,
3.9360134130465196
],
[
2.108835198215782,
2.3741278889763753,
... | [
[
3.9232983791884584,
0,
-1.347371229733886
],
[
-0.4627252506682816,
3.8959152347291712,
-1.3473712291185806
],
[
0,
0,
6.38564897
]
] | [
20,
13,
13,
30,
30
] | [
1,
1,
1
] | -0.289469 | 0 | 0 | 139 | 139 | [
"Ca",
"Al",
"Zn"
] |
mp-764733 | mp-764733 | Li5Ni5O9F | # generated using pymatgen
data_Li5Ni5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98331200
_cell_length_b 5.78871756
_cell_length_c 6.56466390
_cell_angle_alpha 102.98214923
_cell_angle_beta 98.29176245
_cell_angle_gamma 106.48701818
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li5Ni5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98331200
_cell_length_b 5.78871756
_cell_length_c 6.56466390
_cell_angle_alpha 102.98214923
_cell_angle_beta 98.29176245
_cell_angle_gamma 106.48701818
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.7306964024882343,
0.5398402756332826,
3.2247374669718463
],
[
1.7422845285932196,
3.7429973786594277,
-0.011645596172599143
],
[
1.4045305308904488,
1.6104884073035945,
4.577925574767449
],
[
-0.7059550630454926,
4.808705656072674,
1.3317399617942212
... | [
[
4.931219113827793,
0,
-0.7186630230945766
],
[
-1.849701589528485,
5.328861118733355,
-1.3004207766719313
],
[
0,
0,
6.5646639
]
] | [
3,
3,
3,
3,
3,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.599394 | 0.0492 | 0.03754 | 1 | 1 | [
"F",
"Li",
"Ni",
"O"
] |
mp-27230 | mp-27230 | As2SO6 | # generated using pymatgen
data_As2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85663200
_cell_length_b 5.07932900
_cell_length_c 11.57712600
_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_As2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85663200
_cell_length_b 5.07932900
_cell_length_c 11.57712600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6902486889839996,
4.223416349539001,
3.5797515533340007
],
[
1.1663833110159998,
4.223416349539001,
7.997374446666001
],
[
1.261932688984,
0.8559126504610001,
2.208811446666
],
[
3.5946993110160004,
0.8559126504610001,
9.368314553333999
],
[
-2... | [
[
4.856632,
0,
2.9738294167183043e-16
],
[
-3.1101920008331635e-16,
5.079329,
3.1101920008331635e-16
],
[
0,
0,
11.577126
]
] | [
33,
33,
33,
33,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.74254 | 4.4432 | 0 | 18 | 18 | [
"As",
"O",
"S"
] |
mp-22274 | mp-22274 | HoTiSi | # generated using pymatgen
data_HoTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02094200
_cell_length_b 4.02094200
_cell_length_c 7.54074900
_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_HoTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02094200
_cell_length_b 4.02094200
_cell_length_c 7.54074900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.231058437464289e-16,
2.010471,
2.596392991935
],
[
2.010471,
0,
4.944356008065
],
[
0,
0,
0
],
[
2.010471,
2.010471,
2.462116874928578e-16
],
[
-1.231058437464289e-16,
2.010471,
5.735833023105
],
[
2.010471,
0,
1.804915... | [
[
4.020942,
0,
2.462116874928578e-16
],
[
-2.462116874928578e-16,
4.020942,
2.462116874928578e-16
],
[
0,
0,
7.540749
]
] | [
67,
67,
22,
22,
14,
14
] | [
1,
1,
1
] | -0.634997 | 0 | 0 | 129 | 129 | [
"Ho",
"Si",
"Ti"
] |
mp-1030194 | mp-1030194 | Te6Mo3WSe2 | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49853595
_cell_length_b 3.49853595
_cell_length_c 39.58097400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999915
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49853595
_cell_length_b 3.49853595
_cell_length_c 39.58097400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.7492679974741505,
1.0099403319258893,
26.585273644632
],
[
1.7492679974741505,
1.0099403319258893,
11.722736650554
],
[
3.88632237689357e-16,
2.019880663851779,
22.823656199568
],
[
3.88632237689357e-16,
2.019880663851779,
19.15956627444
],
[
1... | [
[
3.4985359949483,
0,
9.910545882100586e-16
],
[
-1.7492679974741494,
3.0298209957776683,
2.1422354264347221e-16
],
[
0,
0,
39.580974
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
42,
74,
34,
34
] | [
1,
1,
1
] | -0.594532 | 0.4937 | 0.06536 | 156 | 156 | [
"Mo",
"Se",
"Te",
"W"
] |
mp-10246 | mp-10246 | Na2PtS2 | # generated using pymatgen
data_Na2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55127276
_cell_length_b 5.55127276
_cell_length_c 10.96056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.23226704
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59335000
_cell_length_b 10.50496801
_cell_length_c 10.96056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.134518331426238e-15,
1.803997145574781,
9.929171304
],
[
1.796675000947088,
3.44848685696057,
4.448891304000001
],
[
-1.9681705217190104e-15,
4.526800812745067,
1.34427980232
],
[
1.796675000947089,
0.7256831897902843,
6.8245598023200005
],
[
... | [
[
3.5933500018941786,
0,
1.0179132104297456e-15
],
[
-1.7966750009470909,
5.252484002535351,
3.3991742083639464e-16
],
[
0,
0,
10.96056
]
] | [
11,
11,
11,
11,
78,
78,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.061308 | 1.3934 | 0 | 36 | 36 | [
"Na",
"Pt",
"S"
] |
mp-1010 | mp-1010 | MnB4 | # generated using pymatgen
data_MnB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84282187
_cell_length_b 3.84282187
_cell_length_c 3.84282187
_cell_angle_alpha 134.78922678
_cell_angle_beta 105.85625194
_cell_angle_gamma 91.27633571
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95422400
_cell_length_b 4.63303200
_cell_length_c 5.37370400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
1.931765669720125,
3.0257782657684844,
3.046104257192922
],
[
1.45976274347754,
1.6015160309004324,
4.179718052490758
],
[
1.9583640273242975,
0.4831556356940852,
2.9822227356835596
],
[
2.4303669535668826,
1.9074178705621374,
... | [
[
2.727263036021438,
0,
1.1355508721007412
],
[
1.1628666610229843,
3.5089339014625702,
1.0499542506215311
],
[
0,
0,
3.842821870154209
]
] | [
25,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.272014 | 0 | 0.01757 | 71 | 71 | [
"Mn",
"B"
] |
mp-1223786 | mp-1223786 | HoZnSi | # generated using pymatgen
data_HoZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10178697
_cell_length_b 4.10178697
_cell_length_c 4.02509400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001569
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10178697
_cell_length_b 4.10178697
_cell_length_c 4.02509400
_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
],
[
2.0125470000000005,
1.1840837184369226,
2.0508938092520683
],
[
2.012547000000001,
2.3681674368738443,
6.485041364634128e-7
]
] | [
[
4.025094,
0,
2.4646592416836083e-16
],
[
1.3600037583949892e-15,
3.552251155310766,
-2.050892512243795
],
[
0,
0,
4.10178697
]
] | [
67,
30,
14
] | [
1,
1,
1
] | -0.594923 | 0 | 0 | 187 | 187 | [
"Ho",
"Si",
"Zn"
] |
mp-867816 | mp-867816 | TaRu3 | # generated using pymatgen
data_TaRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90738000
_cell_length_b 3.90738000
_cell_length_c 3.90738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90738000
_cell_length_b 3.90738000
_cell_length_c 3.90738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.9536899999999997,
1.95369,
1.9536900000000001
],
[
1.95369,
0,
1.1962901025130963e-16
],
[
-1.1962901025130963e-16,
1.95369,
1.1962901025130963e-16
],
[
0,
0,
1.95369
]
] | [
[
3.90738,
0,
2.3925802050261925e-16
],
[
-2.3925802050261925e-16,
3.90738,
2.3925802050261925e-16
],
[
0,
0,
3.90738
]
] | [
73,
44,
44,
44
] | [
1,
1,
1
] | -0.208122 | 0 | 0 | 221 | 221 | [
"Ta",
"Ru"
] |
mp-862610 | mp-862610 | LiHfIr2 | # generated using pymatgen
data_LiHfIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42995752
_cell_length_b 4.42995752
_cell_length_c 4.42995752
_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_LiHfIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26490601
_cell_length_b 6.26490601
_cell_length_c 6.26490601
_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
],
[
2.5576371666706073,
1.8085225843675348,
4.429957520000001
],
[
3.8364557500059107,
2.7127838765513017,
6.644936280000001
],
[
1.2788185833353034,
0.9042612921837667,
2.21497876
]
] | [
[
3.8364557500059107,
0,
2.2149787600000006
],
[
1.2788185833353036,
3.6170451687350686,
2.2149787600000006
],
[
0,
0,
4.42995752
]
] | [
3,
72,
77,
77
] | [
1,
1,
1
] | -0.695231 | 0 | 0 | 225 | 225 | [
"Li",
"Hf",
"Ir"
] |
mp-861929 | mp-861929 | Pu2BiAu | # generated using pymatgen
data_Pu2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34967575
_cell_length_b 5.34967575
_cell_length_c 5.34967575
_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_Pu2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56558400
_cell_length_b 7.56558400
_cell_length_c 7.56558400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.632955101509569,
3.2759939692102256,
8.024513625
],
[
1.5443183671698557,
1.0919979897367416,
2.6748378749999997
],
[
0,
0,
0
],
[
3.0886367343397123,
2.183995979473483,
5.349675749999999
]
] | [
[
4.632955101509569,
0,
2.674837875
],
[
1.5443183671698553,
4.367991958946968,
2.674837875
],
[
0,
0,
5.349675749999999
]
] | [
94,
94,
83,
79
] | [
1,
1,
1
] | -0.40389 | 0 | 0 | 225 | 225 | [
"Au",
"Bi",
"Pu"
] |
mp-1185194 | mp-1185194 | La2TlIn | # generated using pymatgen
data_La2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63390581
_cell_length_b 5.63390581
_cell_length_c 5.63390581
_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_La2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96754601
_cell_length_b 7.96754601
_cell_length_c 7.96754601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.879105553988745,
3.450048623350389,
8.450858714999999
],
[
1.6263685179962484,
1.150016207783463,
2.816952905000001
],
[
0,
0,
0
],
[
3.2527370359924968,
2.3000324155669265,
5.63390581
]
] | [
[
4.879105553988746,
0,
2.8169529049999995
],
[
1.6263685179962477,
4.600064831133852,
2.8169529049999995
],
[
0,
0,
5.63390581
]
] | [
57,
57,
81,
49
] | [
1,
1,
1
] | -0.460248 | 0 | 0.003408 | 225 | 225 | [
"In",
"La",
"Tl"
] |
mp-1077232 | mp-1077232 | WN2 | # generated using pymatgen
data_WN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93420246
_cell_length_b 2.93420246
_cell_length_c 7.80370800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001031
_symmetry_Int_Tables_number 1
_chemical_formula_structural WN... | # generated using pymatgen
data_WN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93420246
_cell_length_b 2.93420246
_cell_length_c 7.80370800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WN... | [
[
-3.3063189233672287e-16,
1.6940626681362718,
5.852781
],
[
1.4671010013734007,
0.8470313340681358,
1.9509270000000016
],
[
0,
0,
4.604234542248
],
[
0,
0,
3.1994734577520005
],
[
0,
0,
0.7023805422480003
],
[
0,
0,
7.10132... | [
[
2.9342020027468014,
0,
8.311917790059304e-16
],
[
-1.4671010013734012,
2.5410940022044075,
1.7966808253446446e-16
],
[
0,
0,
7.803708
]
] | [
74,
74,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.508171 | 1.5984 | 0.031096 | 194 | 194 | [
"N",
"W"
] |
mp-1105147 | mp-1105147 | Sr2YOsO6 | # generated using pymatgen
data_Sr2YOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84643900
_cell_length_b 5.88542600
_cell_length_c 10.11591332
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10200567
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2YOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84643900
_cell_length_b 5.88542600
_cell_length_c 10.11591332
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10200567
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.963307315399514,
0.19766791763599997,
6.22535886543376
],
[
0.040106317688593754,
2.745045082364,
2.0768680878574393
],
[
2.8830946800223254,
5.687758082364,
2.071622689718885
],
[
5.806295677733246,
3.140380917636,
6.220113467295206
],
[
2.923... | [
[
5.846401995421839,
0,
0.02080116940321607
],
[
-3.603784056259305e-16,
5.885426,
1.6672054966114379e-15
],
[
0,
0,
8.276180385749427
]
] | [
38,
38,
38,
38,
39,
39,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.87683 | 0.173 | 0 | 14 | 14 | [
"O",
"Os",
"Sr",
"Y"
] |
mp-1208895 | mp-1208895 | Sm2HgO4 | # generated using pymatgen
data_Sm2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18799379
_cell_length_b 7.18799379
_cell_length_c 10.25624756
_cell_angle_alpha 59.73886218
_cell_angle_beta 59.73886218
_cell_angle_gamma 30.44888243
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.87145600
_cell_length_b 3.77514600
_cell_length_c 10.25624756
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.48472461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6393043571825334,
1.5086791771964576,
5.744631306802586
],
[
2.643854508151993,
5.316688073963771,
5.723206678684629
],
[
3.93169703150894,
3.549736999983412,
8.745299787500032
],
[
1.351461833825586,
3.2756302511768167,
2.7225381979871806
],
[
... | [
[
3.6927829513581214,
0,
0.7842712523930763
],
[
1.5903759139764047,
6.825367251160228,
1.597598530329741
],
[
0,
0,
9.085968202764397
]
] | [
62,
62,
62,
62,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.977309 | 2.2283 | 0 | 12 | 12 | [
"Hg",
"O",
"Sm"
] |
mp-567097 | mp-567097 | LiCu2Ge | # generated using pymatgen
data_LiCu2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16459448
_cell_length_b 4.16459448
_cell_length_c 4.16459448
_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_LiCu2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88962600
_cell_length_b 5.88962600
_cell_length_c 5.88962600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4044297440936298,
1.7001885769352412,
4.164594479999999
],
[
1.2022148720468149,
0.8500942884676199,
2.0822972399999995
],
[
3.606644616140445,
2.550282865402861,
6.246891719999999
],
[
0,
0,
0
]
] | [
[
3.6066446161404446,
0,
2.0822972399999995
],
[
1.2022148720468158,
3.400377153870481,
2.0822972399999995
],
[
0,
0,
4.16459448
]
] | [
3,
29,
29,
32
] | [
1,
1,
1
] | -0.182761 | 0 | 0 | 225 | 225 | [
"Li",
"Cu",
"Ge"
] |
mp-21277 | mp-21277 | Gd(SiPt)2 | # generated using pymatgen
data_Gd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78771789
_cell_length_b 5.78771789
_cell_length_c 5.78771789
_cell_angle_alpha 137.34690340
_cell_angle_beta 137.34690340
_cell_angle_gamma 61.90473326
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20978800
_cell_length_b 4.20978800
_cell_length_c 9.92703800
_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
],
[
2.0566811412352117,
2.3981957629778674,
-0.5198171259893796
],
[
1.2670921950208855,
1.4774945286737038,
3.2454792375903074
],
[
2.7917001150170506,
0.9689225729128929,
1.3628310559679004
],
[
0.5320732212390465,
2.90676771873867... | [
[
3.921513561906053,
0,
-1.5310278888646636
],
[
-0.5977402256499555,
3.8756902916515714,
-1.5310278895344085
],
[
0,
0,
5.787717890000001
]
] | [
64,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.029014 | 0 | 0.066425 | 139 | 139 | [
"Gd",
"Pt",
"Si"
] |
mp-637918 | mp-637918 | Cr3GeN | # generated using pymatgen
data_Cr3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33098900
_cell_length_b 5.33098900
_cell_length_c 4.01024300
_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_Cr3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33098900
_cell_length_b 5.33098900
_cell_length_c 4.01024300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.698659149629,
1.1110740654020002,
3.776568565402
],
[
3.6986591496289996,
4.219914934598,
1.5544204345980004
],
[
2.0051215,
2.6654945,
2.6654945000000003
],
[
0.3115838503709999,
1.554420434598,
1.111074065402
],
[
0.3115838503709998,
3.77... | [
[
4.010243,
0,
2.4555656268765395e-16
],
[
-3.2642893075698743e-16,
5.330989,
3.2642893075698743e-16
],
[
0,
0,
5.330989
]
] | [
24,
24,
24,
24,
24,
24,
32,
32,
7,
7
] | [
1,
1,
1
] | -0.316671 | 0 | 0.019643 | 113 | 113 | [
"Cr",
"Ge",
"N"
] |
mp-546794 | mp-546794 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13584237
_cell_length_b 5.13584237
_cell_length_c 5.13584237
_cell_angle_alpha 121.02203994
_cell_angle_beta 121.02203994
_cell_angle_gamma 88.23870671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05630000
_cell_length_b 5.05630000
_cell_length_c 7.37395200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
2.949050328591497,
1.0425273146377683,
0.07892640766868375
],
[
0,
0,
0
],
[
3.287993228713997,
0.521263657318884,
1.5818339147070322
],
[
3.7989729361043985,
0.15443582628118066,
-0.9860872703308646
],
[
3.3585286045897655,
2.606318286594420... | [
[
4.401258304941456,
0,
-2.4889947774390206
],
[
-1.4075736004583814,
4.170109258551073,
-2.4889947770082026
],
[
0,
0,
5.13584237
]
] | [
14,
14,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.267179 | 5.851 | 0 | 122 | 122 | [
"Si",
"O"
] |
mp-982387 | mp-982387 | Pm2ZnHg | # generated using pymatgen
data_Pm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30472639
_cell_length_b 5.30472639
_cell_length_c 5.30472639
_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_Pm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50201601
_cell_length_b 7.50201601
_cell_length_c 7.50201601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5940278138657185,
3.2484682201440584,
7.957089585
],
[
1.5313426046219056,
1.0828227400480188,
2.652363195
],
[
0,
0,
0
],
[
3.062685209243812,
2.1656454800960385,
5.304726390000001
]
] | [
[
4.594027813865718,
0,
2.6523631950000004
],
[
1.531342604621906,
4.331290960192079,
2.6523631950000004
],
[
0,
0,
5.30472639
]
] | [
61,
61,
30,
80
] | [
1,
1,
1
] | -0.381443 | 0 | 0 | 225 | 225 | [
"Pm",
"Zn",
"Hg"
] |
mp-1223382 | mp-1223382 | KNa4Cl5 | # generated using pymatgen
data_KNa4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94808033
_cell_length_b 10.94808033
_cell_length_c 10.94808033
_cell_angle_alpha 158.40922427
_cell_angle_beta 148.62995705
_cell_angle_gamma 38.40319400
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_KNa4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10120000
_cell_length_b 5.91960000
_cell_length_c 20.67801601
_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
],
[
1.4761277287248593,
2.256131739004211,
7.741518133056174
],
[
2.9656040884054984,
4.532665689406215,
4.604962526046758
],
[
0.7578634027466313,
1.1583277269938121,
3.974597293020753
],
[
2.2473397624272713,
3.434861677395817,
... | [
[
4.028618322192106,
0,
-0.7681639587211582
],
[
-0.3051508310399761,
5.690993416400027,
-1.60035655221133
],
[
0,
0,
10.94808033
]
] | [
19,
11,
11,
11,
11,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.119461 | 4.9287 | 0.019872 | 71 | 71 | [
"Cl",
"K",
"Na"
] |
mp-1217902 | mp-1217902 | TaNbMo | # generated using pymatgen
data_TaNbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22802675
_cell_length_b 7.02610679
_cell_length_c 2.85763245
_cell_angle_alpha 82.43314499
_cell_angle_beta 74.49335504
_cell_angle_gamma 23.07349996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaNbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25203600
_cell_length_b 4.69984200
_cell_length_c 13.67073400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.169267993611307,
1.7369802620316457,
1.7759877732371503
],
[
0.5963552798879119,
0.8859024244086204,
4.4892835479460755
],
[
0.0010971311770416217,
0.0016298190062442254,
0.008259058164048335
]
] | [
[
2.832747855869121,
0,
-0.37630150835569864
],
[
-1.0660309846266023,
2.6245072564319982,
-0.3763015015181646
],
[
0,
0,
7.026106789999999
]
] | [
73,
41,
42
] | [
1,
1,
1
] | -0.078906 | 0 | 0 | 42 | 42 | [
"Mo",
"Nb",
"Ta"
] |
mp-754770 | mp-754770 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22499400
_cell_length_b 3.80311900
_cell_length_c 6.94525512
_cell_angle_alpha 87.32303620
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80311900
_cell_length_b 10.22499400
_cell_length_c 6.94525512
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.67696380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7778951937763486,
5.493425296600317,
4.655981692882
],
[
0.9400836934484047,
2.024587297926167,
0.45651530711800015
],
[
2.5386583072074838,
4.913088699422132,
9.768478692882
],
[
2.70084680687954,
1.4442507007479821,
5.569012307118
],
[
0.6261... | [
[
3.803119,
0,
2.3287387550632413e-16
],
[
-0.3243769993441121,
6.9376759973482995,
4.252742225984883e-16
],
[
0,
0,
10.224994
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.976014 | 3.3292 | 0.071359 | 14 | 14 | [
"F",
"Li",
"Mn"
] |
mp-12996 | mp-12996 | LaMg2Pd | # generated using pymatgen
data_LaMg2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69299189
_cell_length_b 5.69299189
_cell_length_c 8.40615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.20269010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMg2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33861400
_cell_length_b 10.52696800
_cell_length_c 8.40615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1693069994915337,
0.6402923014390963,
6.3046185
],
[
7.859357928449226e-16,
4.623191696975149,
2.101539500000001
],
[
2.169306999491534,
3.653994807443144,
4.656305414728002
],
[
3.2214784559407726e-16,
1.609489190971102,
3.7498525852720004
],
[
... | [
[
4.338613998983067,
0,
1.229029318655931e-15
],
[
-2.169306999491533,
5.263483998414245,
3.4859521478301706e-16
],
[
0,
0,
8.406158
]
] | [
57,
57,
12,
12,
12,
12,
46,
46
] | [
1,
1,
1
] | -0.544592 | 0 | 0 | 63 | 63 | [
"La",
"Mg",
"Pd"
] |
mp-1184692 | mp-1184692 | Ho2ZnPt | # generated using pymatgen
data_Ho2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96067227
_cell_length_b 4.96067227
_cell_length_c 4.96067227
_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_Ho2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01545000
_cell_length_b 7.01545000
_cell_length_c 7.01545000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.296068205669019,
3.0377789606684864,
7.441008405
],
[
1.432022735223006,
1.0125929868894945,
2.480336135
],
[
0,
0,
0
],
[
2.8640454704460123,
2.0251859737789903,
4.96067227
]
] | [
[
4.296068205669019,
0,
2.480336135
],
[
1.4320227352230062,
4.050371947557982,
2.4803361350000004
],
[
0,
0,
4.96067227
]
] | [
67,
67,
30,
78
] | [
1,
1,
1
] | -0.808099 | 0 | 0.021226 | 225 | 225 | [
"Ho",
"Pt",
"Zn"
] |
mp-1002230 | mp-1002230 | PuBi | # generated using pymatgen
data_PuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87007500
_cell_length_b 3.87007500
_cell_length_c 3.87007500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87007500
_cell_length_b 3.87007500
_cell_length_c 3.87007500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0,
0,
0
],
[
1.9350374999999997,
1.9350375,
1.9350375000000002
]
] | [
[
3.870075,
0,
2.3697374806050963e-16
],
[
-2.3697374806050963e-16,
3.870075,
2.3697374806050963e-16
],
[
0,
0,
3.870075
]
] | [
94,
83
] | [
1,
1,
1
] | -0.346851 | 0 | 0.032063 | 221 | 221 | [
"Pu",
"Bi"
] |
mp-9475 | mp-9475 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67559400
_cell_length_b 6.95963500
_cell_length_c 7.79946800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67559400
_cell_length_b 6.95963500
_cell_length_c 7.79946800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | [
[
1.4188984999999996,
5.630365593905,
7.67093276736
],
[
4.2566955,
1.3292694060949999,
0.12853523264000036
],
[
4.2566955,
2.150548093905,
4.0282692326400005
],
[
1.4188984999999998,
4.809086906095,
3.7711987673600005
],
[
1.4188984999999998,
... | [
[
5.675594,
0,
3.4752990126799615e-16
],
[
-4.2615473629919447e-16,
6.959635,
4.2615473629919447e-16
],
[
0,
0,
7.799468
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.412385 | 3.3129 | 0.014304 | 62 | 62 | [
"K",
"N",
"O"
] |
mp-1225721 | mp-1225721 | Eu(GaGe2)2 | # generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06318406
_cell_length_b 6.06318406
_cell_length_c 13.44880900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.43404785
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20369000
_cell_length_b 11.37443599
_cell_length_c 13.44880900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.1889012537127794e-16,
2.3665196551898413,
10.086606750000001
],
[
2.1018449989071852,
3.3206983418634564,
3.3622022499999997
],
[
2.1018449989071857,
0.2630907045436851,
12.220488927603002
],
[
6.349846313110451e-16,
5.424127292509613,
1.22832007239700... | [
[
4.2036899978143705,
0,
1.1908084598135533e-15
],
[
-2.1018449989071852,
5.687217997053299,
3.712629475860127e-16
],
[
0,
0,
13.448809
]
] | [
63,
63,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.202945 | 0 | 0.07616 | 63 | 63 | [
"Eu",
"Ga",
"Ge"
] |
mp-12442 | mp-12442 | KAuF6 | # generated using pymatgen
data_KAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16986201
_cell_length_b 5.16986201
_cell_length_c 5.16986270
_cell_angle_alpha 98.67175130
_cell_angle_beta 98.67175130
_cell_angle_gamma 98.67174980
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84312030
_cell_length_b 7.84312030
_cell_length_c 7.48355979
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.101693400351346,
2.514784176200801,
1.805453460347318
],
[
0,
0,
0
],
[
0.5476138383277998,
4.672137047869831,
0.47042604294381224
],
[
4.500687336410539,
1.368414779911314,
0.47042604294381224
],
[
3.0597545402883073,
3.66115357249029,
... | [
[
5.1107619218648646,
0,
-0.7794778896526822
],
[
-0.9073751211621732,
5.029568352401603,
-0.7794778896526822
],
[
0,
0,
5.1698627
]
] | [
19,
79,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.823462 | 2.0562 | 0 | 166 | 166 | [
"Au",
"F",
"K"
] |
mp-1188648 | mp-1188648 | Y6NiBr10 | # generated using pymatgen
data_Y6NiBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34212200
_cell_length_b 9.16107001
_cell_length_c 9.18575013
_cell_angle_alpha 108.38255322
_cell_angle_beta 97.03397208
_cell_angle_gamma 105.77808108
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y6NiBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34212200
_cell_length_b 9.16107001
_cell_length_c 9.18575013
_cell_angle_alpha 108.38255322
_cell_angle_beta 97.03397208
_cell_angle_gamma 105.77808108
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6577810643914437,
7.854339399746016,
-1.299129145607334
],
[
0.762717938426082,
0.35313478424019057,
6.696743143424065
],
[
-1.8248633631333144,
5.76846728820521,
6.267698756079438
],
[
6.2453623659508395,
2.4390068957809974,
-0.8700847582627066
],
... | [
[
7.28686311816181,
0,
-0.8991003058931359
],
[
-2.8663641153442847,
8.207474183986207,
-2.889035826290133
],
[
0,
0,
9.18575013
]
] | [
39,
39,
39,
39,
39,
39,
28,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.903466 | 0.5087 | 0 | 2 | 2 | [
"Br",
"Ni",
"Y"
] |
mp-1220573 | mp-1220573 | Nd2MnGaO6 | # generated using pymatgen
data_Nd2MnGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80981500
_cell_length_b 5.47325700
_cell_length_c 9.44071101
_cell_angle_alpha 55.01548592
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2MnGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47325700
_cell_length_b 5.80981500
_cell_length_c 9.44071101
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.98451408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6511375544728115,
5.4241943391900005,
1.9511455367308073
],
[
0.08540757344222877,
2.5192868391900003,
1.9377542004038928
],
[
2.821952701357269,
0.38562066081,
5.826653937538592
],
[
5.387682682387853,
3.2905281608100005,
5.840045273865507
],
[
... | [
[
5.473090255830082,
0,
0.042722822786081756
],
[
-3.55748567169414e-16,
5.809815,
3.55748567169414e-16
],
[
0,
0,
7.735076651483317
]
] | [
60,
60,
60,
60,
25,
25,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.996614 | 1.2114 | 0.028785 | 14 | 14 | [
"Ga",
"Mn",
"Nd",
"O"
] |
mp-1185100 | mp-1185100 | La2AgHg | # generated using pymatgen
data_La2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47972259
_cell_length_b 5.47972259
_cell_length_c 5.47972259
_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_La2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74949800
_cell_length_b 7.74949800
_cell_length_c 7.74949800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5818596562104865,
1.118543689791856,
2.739861295
],
[
4.745578968631459,
3.3556310693755678,
8.219583884999999
],
[
3.163719312420972,
2.2370873795837123,
5.479722589999999
],
[
0,
0,
0
]
] | [
[
4.7455789686314604,
0,
2.7398612949999994
],
[
1.5818596562104856,
4.474174759167424,
2.739861294999999
],
[
0,
0,
5.47972259
]
] | [
57,
57,
47,
80
] | [
1,
1,
1
] | -0.390044 | 0 | 0 | 225 | 225 | [
"Ag",
"Hg",
"La"
] |
mp-1209990 | mp-1209990 | Nd2NiRuO6 | # generated using pymatgen
data_Nd2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77317400
_cell_length_b 5.44787000
_cell_length_c 9.52722491
_cell_angle_alpha 55.35910565
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44787000
_cell_length_b 5.77317400
_cell_length_c 9.52722491
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.64089435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.3527919115365625,
2.498854860986,
1.9817688127648734
],
[
0.09503183747780652,
3.274319139014,
5.879088261093576
],
[
2.8189437119849905,
5.385441860986,
1.9711082558543125
],
[
2.628880037029378,
0.38773213901400005,
5.889748818004138
],
[
-3.... | [
[
5.447823749014368,
0,
0.022448531689960288
],
[
-3.535049530010361e-16,
5.773174,
3.535049530010361e-16
],
[
0,
0,
7.83840854216849
]
] | [
60,
60,
60,
60,
28,
28,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.579575 | 0 | 0 | 14 | 14 | [
"Nd",
"Ni",
"O",
"Ru"
] |
mp-1018160 | mp-1018160 | PmN | # generated using pymatgen
data_PmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61662350
_cell_length_b 3.61662350
_cell_length_c 3.61662350
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmN... | # generated using pymatgen
data_PmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11467800
_cell_length_b 5.11467800
_cell_length_c 5.11467800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmN... | [
[
0,
0,
0
],
[
2.088058551282526,
1.4764803611264328,
3.6166234999999993
]
] | [
[
3.13208782692379,
0,
1.8083117499999997
],
[
1.0440292756412626,
2.952960722252866,
1.8083117499999994
],
[
0,
0,
3.6166234999999998
]
] | [
61,
7
] | [
1,
1,
1
] | -1.611028 | 0 | 0 | 225 | 225 | [
"N",
"Pm"
] |
mp-1217822 | mp-1217822 | TaVC2 | # generated using pymatgen
data_TaVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27941884
_cell_length_b 5.27941884
_cell_length_c 5.27941921
_cell_angle_alpha 33.92593411
_cell_angle_beta 33.92593411
_cell_angle_gamma 33.92593114
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08057819
_cell_length_b 3.08057819
_cell_length_c 14.91242751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1413784299680976,
1.3130818075148123,
3.5384795857275124
],
[
0,
0,
0
],
[
1.08805579405109,
0.6671899972163513,
1.712304682717807
],
[
3.194701065885105,
1.9589736178132735,
5.3646544887372185
]
] | [
[
2.946553175868594,
0,
0.8987699807275124
],
[
1.336203684067601,
2.626163615029625,
0.8987699807275124
],
[
0,
0,
5.27941921
]
] | [
73,
23,
6,
6
] | [
1,
1,
1
] | -0.46258 | 0 | 0.07484 | 166 | 166 | [
"C",
"Ta",
"V"
] |
mp-1228126 | mp-1228126 | Al5CuW2 | # generated using pymatgen
data_Al5CuW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78194000
_cell_length_b 3.78194000
_cell_length_c 8.25767700
_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_Al5CuW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78194000
_cell_length_b 3.78194000
_cell_length_c 8.25767700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1578851788918352e-16,
1.89097,
2.156351968041
],
[
1.89097,
0,
6.101325031959
],
[
1.89097,
0,
2.156351968041
],
[
-1.1578851788918352e-16,
1.89097,
6.101325031959
],
[
1.8909699999999998,
1.89097,
2.3157703577836703e-16
],
[
0... | [
[
3.78194,
0,
2.3157703577836703e-16
],
[
-2.3157703577836703e-16,
3.78194,
2.3157703577836703e-16
],
[
0,
0,
8.257677
]
] | [
13,
13,
13,
13,
13,
29,
74,
74
] | [
1,
1,
1
] | -0.144721 | 0 | 0.005096 | 123 | 123 | [
"Al",
"Cu",
"W"
] |
mp-752570 | mp-752570 | Li3FeCo3O8 | # generated using pymatgen
data_Li3FeCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87373055
_cell_length_b 5.87373058
_cell_length_c 5.92976573
_cell_angle_alpha 119.75054157
_cell_angle_beta 90.59162426
_cell_angle_gamma 59.37177167
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3FeCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.20564843
_cell_length_b 5.81786758
_cell_length_c 5.92418533
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.71825282
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.4544668800043274,
2.0971654385281613,
1.5089577931751668
],
[
2.908933789909231,
2.509175765741813e-16,
2.9620927232848984
],
[
1.4544669099049037,
2.0971654385281613,
1.5089578534189763
],
[
0,
0,
0
],
[
-1.4544668800043272,
2.09716543852... | [
[
5.817867579818462,
0,
1.2048761772541289e-7
],
[
-2.908933760008655,
4.194330877056323,
-2.906269739731844
],
[
0,
0,
5.924185326082178
]
] | [
3,
3,
3,
26,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.641678 | 0.098 | 0.05304 | 12 | 12 | [
"Co",
"Fe",
"Li",
"O"
] |
mvc-14930 | mvc-14930 | Ca3Mn2(IrO6)2 | # generated using pymatgen
data_Ca3Mn2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37089100
_cell_length_b 5.50616146
_cell_length_c 7.70823131
_cell_angle_alpha 90.06036165
_cell_angle_beta 90.07059926
_cell_angle_gamma 90.99572500
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca3Mn2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37089100
_cell_length_b 5.50616146
_cell_length_c 7.70823131
_cell_angle_alpha 90.06036165
_cell_angle_beta 90.07059926
_cell_angle_gamma 90.99572500
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-0.04042469910829966,
5.218515806799152,
1.9171806720457507
],
[
2.5503949107203607,
2.448962055102158,
1.9278344061131192
],
[
5.301275975826435,
0.2869926870243472,
5.781193086257333
],
[
5.305694269890608,
2.7498006390738716,
7.641958579857037
],
... | [
[
5.370886922712638,
0,
-0.0066179540170650825
],
[
-0.09569222006759698,
5.505326818038504,
-0.005800792523224088
],
[
0,
0,
7.70823131
]
] | [
20,
20,
20,
25,
25,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.06678 | 0 | 0.027624 | 1 | 1 | [
"Ca",
"Ir",
"Mn",
"O"
] |
mp-36033 | mp-36033 | PrOF | # generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03505111
_cell_length_b 4.03505111
_cell_length_c 4.03505111
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70642400
_cell_length_b 5.70642400
_cell_length_c 5.70642400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
0,
0,
0
],
[
3.4944567668285975,
2.47095407638772,
6.052576665
],
[
1.1648189222761978,
0.823651358795907,
2.0175255549999993
]
] | [
[
3.494456766828598,
0,
2.0175255549999997
],
[
1.1648189222761987,
3.2946054351836267,
2.0175255549999997
],
[
0,
0,
4.03505111
]
] | [
59,
8,
9
] | [
1,
1,
1
] | -4.077791 | 5.1926 | 0.053493 | 216 | 216 | [
"Pr",
"O",
"F"
] |
mp-556619 | mp-556619 | NaLaMgWO6 | # generated using pymatgen
data_NaLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60353200
_cell_length_b 5.60353200
_cell_length_c 8.01979900
_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_NaLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60353200
_cell_length_b 5.60353200
_cell_length_c 8.01979900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
4.0098995
],
[
2.801766,
2.801766,
4.0098995
],
[
0,
0,
0
],
[
2.801766,
2.801766,
3.4311737638598835e-16
],
[
-1.7155868819299418e-16,
2.801766,
2.046684783996
],
[
2.801766,
0,
5.973114216004001
],
[
-1.715... | [
[
5.603532,
0,
3.4311737638598835e-16
],
[
-3.4311737638598835e-16,
5.603532,
3.4311737638598835e-16
],
[
0,
0,
8.019799
]
] | [
11,
11,
57,
57,
12,
12,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.868906 | 3.157 | 0.02845 | 129 | 129 | [
"La",
"Mg",
"Na",
"O",
"W"
] |
mp-29671 | mp-29671 | TmI2 | # generated using pymatgen
data_TmI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08963542
_cell_length_b 4.08963542
_cell_length_c 8.07112500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999064
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08963542
_cell_length_b 4.08963542
_cell_length_c 8.07112500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
-3.3171983155400177e-18,
2.3611519992753593,
1.921282879500001
],
[
2.0448179992933406,
1.1805759996376792,
6.149842120500001
]
] | [
[
4.08963599858668,
0,
1.1584995913607137e-15
],
[
-2.04481799929334,
3.5417279989130384,
2.5041794633913207e-16
],
[
0,
0,
8.071125
]
] | [
69,
53,
53
] | [
1,
1,
1
] | -1.399586 | 0 | 0.041836 | 164 | 164 | [
"I",
"Tm"
] |
mp-22346 | mp-22346 | BaGe3Pt | # generated using pymatgen
data_BaGe3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15510763
_cell_length_b 6.15510763
_cell_length_c 6.15510763
_cell_angle_alpha 135.92828537
_cell_angle_beta 135.92828537
_cell_angle_gamma 64.09122665
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaGe3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61863000
_cell_length_b 4.61863000
_cell_length_c 10.43445799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0009594017625558178,
0.0011318692570821472,
0.002370330675643955
],
[
0.5313304596731553,
3.152272774544781,
1.3127231330981275
],
[
3.0226373351365994,
1.0405763993915216,
1.312723133161941
],
[
2.1450075496354306,
2.530606255270663,
-0.85557891030690... | [
[
4.281235536948178,
0,
-1.7328489067198518
],
[
-0.7013782139787088,
4.22339275030652,
-1.732848906847479
],
[
0,
0,
6.15510763
]
] | [
56,
32,
32,
32,
78
] | [
1,
1,
1
] | -0.632413 | 0 | 0 | 107 | 107 | [
"Ba",
"Ge",
"Pt"
] |
mp-24721 | mp-24721 | RbH | # generated using pymatgen
data_RbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26880364
_cell_length_b 4.26880364
_cell_length_c 4.26880364
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH... | # generated using pymatgen
data_RbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03700000
_cell_length_b 6.03700000
_cell_length_c 6.03700000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH... | [
[
2.464594930671654,
1.7427317883559155,
4.268803639999999
],
[
0,
0,
0
]
] | [
[
3.6968923960074815,
0,
2.1344018199999995
],
[
1.2322974653358265,
3.485463576711832,
2.1344018199999995
],
[
0,
0,
4.26880364
]
] | [
37,
1
] | [
1,
1,
1
] | -0.236679 | 3.2017 | 0 | 225 | 225 | [
"Rb",
"H"
] |
mp-1187328 | mp-1187328 | Tb3Th | # generated using pymatgen
data_Tb3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15122120
_cell_length_b 7.15122120
_cell_length_c 5.83850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999263
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15122120
_cell_length_b 7.15122120
_cell_length_c 5.83850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3788817500000015,
5.157652924652602,
-1.7821028645258181
],
[
4.378881750000001,
2.070967331985741,
-0.000003842000702815327
],
[
4.3788817500000015,
5.157652924652602,
1.7820943864389818
],
[
1.4596272500000012,
1.0354867625627142,
5.35771266789755
... | [
[
5.838509,
0,
3.575055679321507e-16
],
[
2.3710860754554796e-15,
6.193139687215316,
-3.5756113966282688
],
[
0,
0,
7.1512212
]
] | [
65,
65,
65,
65,
65,
65,
90,
90
] | [
1,
1,
1
] | 0.061437 | 0 | 0.061437 | 194 | 194 | [
"Tb",
"Th"
] |
mp-28323 | mp-28323 | Pd2Cl2O | # generated using pymatgen
data_Pd2Cl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79923486
_cell_length_b 6.79923486
_cell_length_c 6.79923486
_cell_angle_alpha 123.09464851
_cell_angle_beta 123.09464851
_cell_angle_gamma 84.71859480
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pd2Cl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47875600
_cell_length_b 6.47875600
_cell_length_c 10.04837400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.926992771990726,
0.6806350533641271,
0.15646302311733787
],
[
3.9387707781698205,
3.403175266820636,
0.4693890692145799
],
[
4.7750893128826295,
0.6806350533641264,
2.0127347613033937
],
[
4.7750893128826295,
0.6806350533641271,
-1.3868826686966063
]... | [
[
5.696193081783808,
0,
-3.086691383627889
],
[
-1.6726370694256183,
5.445080426913018,
-3.0866913841776284
],
[
0,
0,
6.79923486
]
] | [
46,
46,
46,
46,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -0.814089 | 0.7793 | 0.035956 | 141 | 141 | [
"Pd",
"Cl",
"O"
] |
mp-1216569 | mp-1216569 | Tl4BrCl3 | # generated using pymatgen
data_Tl4BrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94410000
_cell_length_b 5.57499800
_cell_length_c 11.13855200
_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_Tl4BrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94410000
_cell_length_b 5.57499800
_cell_length_c 11.13855200
_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,
5.569276
],
[
-1.706850863988224e-16,
2.787499,
8.306240997440002
],
[
0,
0,
0
],
[
-1.706850863988224e-16,
2.787499,
2.8323110025600005
],
[
1.9720499999999999,
2.787499,
2.914383224117493e-16
],
[
1.97205,
0,
2.794... | [
[
3.9441,
0,
2.415064720258538e-16
],
[
-3.413701727976448e-16,
5.574998,
3.413701727976448e-16
],
[
0,
0,
11.138552
]
] | [
81,
81,
81,
81,
35,
17,
17,
17
] | [
1,
1,
1
] | -1.23062 | 2.3462 | 0.050063 | 47 | 47 | [
"Br",
"Cl",
"Tl"
] |
mp-867348 | mp-867348 | DyMgSn | # generated using pymatgen
data_DyMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54557110
_cell_length_b 8.54557110
_cell_length_c 8.54557110
_cell_angle_alpha 150.15822508
_cell_angle_beta 150.15822508
_cell_angle_gamma 42.70919537
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40071400
_cell_length_b 4.40071400
_cell_length_c 15.91774401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6348114617968994,
2.8290401793265136,
1.3422704898811149
],
[
1.3155786754599685,
1.412558350343285,
4.9370642759775984
],
[
4.101361039292125,
2.1207992648348992,
6.845893849315793
],
[
1.824224166593177,
4.2415985296697984,
6.845893849472276
],
[... | [
[
4.252331941327382,
0,
-1.1331181672271267
],
[
-0.30194180407051396,
4.2415985296697984,
-1.1331181669141603
],
[
0,
0,
8.5455711
]
] | [
66,
66,
12,
12,
50,
50
] | [
1,
1,
1
] | -0.56089 | 0 | 0 | 139 | 139 | [
"Dy",
"Mg",
"Sn"
] |
mp-20240 | mp-20240 | YbIn2Pd | # generated using pymatgen
data_YbIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59470073
_cell_length_b 5.59470113
_cell_length_c 7.95835300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.72738316
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48616300
_cell_length_b 10.25071000
_cell_length_c 7.95835300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.243081067641336,
4.441909412562196,
5.968764750000001
],
[
-6.65184028214168e-8,
0.6834455878903449,
1.9895882500000002
],
[
-3.5561650089606865e-7,
3.6537938248526096,
3.558577543950001
],
[
2.2430813567394337,
1.4715611755999307,
4.39977545605
],
... | [
[
4.486162999927124,
0,
1.2708265488638137e-15
],
[
-2.2430819988041915,
5.125355000452541,
3.42576641552029e-16
],
[
0,
0,
7.958353
]
] | [
70,
70,
49,
49,
49,
49,
46,
46
] | [
1,
1,
1
] | -0.663504 | 0 | 0 | 63 | 63 | [
"In",
"Pd",
"Yb"
] |
mp-19162 | mp-19162 | LaVO4 | # generated using pymatgen
data_LaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26770854
_cell_length_b 6.26770854
_cell_length_c 6.26770854
_cell_angle_alpha 106.09115763
_cell_angle_beta 106.09115763
_cell_angle_gamma 116.46603721
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53603600
_cell_length_b 7.53603600
_cell_length_c 6.59947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
3.664529568388317,
1.2412078206524566,
1.396656218311333
],
[
-1.0507150550605078,
3.72362346195737,
1.396656218120503
],
[
1.3069072566639042,
2.482415641304913,
4.530510488215918
],
[
1.1419802539054067,
4.205346146815153,
... | [
[
6.022151880112729,
0,
-1.7371980515932524
],
[
-3.408337366784921,
4.964831282609826,
-1.737198051974912
],
[
0,
0,
6.26770854
]
] | [
57,
57,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.224557 | 3.1254 | 0 | 141 | 141 | [
"La",
"O",
"V"
] |
mp-1147776 | mp-1147776 | K3VSe4 | # generated using pymatgen
data_K3VSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81163314
_cell_length_b 7.81163314
_cell_length_c 7.81163314
_cell_angle_alpha 122.77853218
_cell_angle_beta 122.77853218
_cell_angle_gamma 85.25125088
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3VSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48130000
_cell_length_b 7.48130000
_cell_length_c 11.49550999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3068436802007395,
3.1351747859080183,
4.229165260133549
],
[
4.437313339127867,
1.5675873929540092,
0.32334868998247224
],
[
0.17637402127361335,
4.702762178862028,
0.32334869028462787
],
[
0,
0,
0
],
[
1.342596862938912,
1.8246905364471824... | [
[
6.567782998054992,
0,
-3.582467880168605
],
[
-1.9540956376535128,
6.270349571816038,
-3.582467879564294
],
[
0,
0,
7.81163314
]
] | [
19,
19,
19,
23,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.188629 | 1.3264 | 0 | 121 | 121 | [
"K",
"Se",
"V"
] |
mp-13985 | mp-13985 | Li2PdF6 | # generated using pymatgen
data_Li2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74466100
_cell_length_b 4.74466100
_cell_length_c 9.25582200
_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_Li2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74466100
_cell_length_b 4.74466100
_cell_length_c 9.25582200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.109567447476
],
[
2.3723305,
2.3723305,
7.7374784474760006
],
[
0,
0,
6.146254552524001
],
[
2.3723305,
2.3723305,
1.5183435525240003
],
[
2.3723305,
2.3723305,
4.627911
],
[
0,
0,
0
],
[
1.4643589584129997... | [
[
4.744661,
0,
2.9052669533446397e-16
],
[
-2.9052669533446397e-16,
4.744661,
2.9052669533446397e-16
],
[
0,
0,
9.255822
]
] | [
3,
3,
3,
3,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.366591 | 1.928 | 0 | 136 | 136 | [
"F",
"Li",
"Pd"
] |
mp-3821 | mp-3821 | K2PtF6 | # generated using pymatgen
data_K2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90755414
_cell_length_b 5.90755414
_cell_length_c 4.75350300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90755414
_cell_length_b 5.90755414
_cell_length_c 4.75350300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.397319087094001,
1.7053639595111705,
2.9537771167298197
],
[
1.3561839129060012,
3.4107279190223396,
9.345963999175248e-8
],
[
0,
0,
0
],
[
1.0631114389440002,
0.833774609536485,
1.4441400314717254
],
[
1.0631114389440006,
0.833774609536485... | [
[
4.753503,
0,
2.9106811168436704e-16
],
[
1.9587309226987768e-15,
5.116091878533509,
-2.9537769298105396
],
[
0,
0,
5.90755414
]
] | [
19,
19,
78,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.435659 | 2.6201 | 0 | 164 | 164 | [
"K",
"Pt",
"F"
] |
mp-1075921 | mp-1075921 | LaNiO3 | # generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85699900
_cell_length_b 3.85699900
_cell_length_c 3.85699900
_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_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85699900
_cell_length_b 3.85699900
_cell_length_c 3.85699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9284994999999998,
1.9284995,
1.9284995000000003
],
[
0,
0,
0
],
[
1.9284995,
0,
1.1808653699161355e-16
],
[
-1.1808653699161355e-16,
1.9284995,
1.1808653699161355e-16
],
[
0,
0,
1.9284995
]
] | [
[
3.856999,
0,
2.361730739832271e-16
],
[
-2.361730739832271e-16,
3.856999,
2.361730739832271e-16
],
[
0,
0,
3.856999
]
] | [
57,
28,
8,
8,
8
] | [
1,
1,
1
] | -2.436527 | 0 | 0.035178 | 221 | 221 | [
"La",
"Ni",
"O"
] |
mp-1105996 | mp-1105996 | Cs2RhCl5O | # generated using pymatgen
data_Cs2RhCl5O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41134600
_cell_length_b 8.45527700
_cell_length_c 9.52516082
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.89480753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2RhCl5O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41134600
_cell_length_b 17.54955000
_cell_length_c 8.45527700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2074978806311845,
2.11381925,
7.595131089227131
],
[
3.619987220501198,
6.34145775,
-0.9532837668425628
],
[
5.168959247850405,
2.11381925,
2.7145738714446512
],
[
1.6585258532819769,
6.34145775,
3.927273450939917
],
[
0.7381740341642309,
2... | [
[
6.827485101132383,
0,
-2.883313497615432
],
[
-5.177363956977118e-16,
8.455277,
5.177363956977118e-16
],
[
0,
0,
9.52516082
]
] | [
55,
55,
55,
55,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -1.540686 | 1.0139 | 0.000886 | 63 | 63 | [
"Cl",
"Cs",
"O",
"Rh"
] |
mp-975388 | mp-975388 | NdDy3 | # generated using pymatgen
data_NdDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06497700
_cell_length_b 5.06497700
_cell_length_c 5.06497700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06497700
_cell_length_b 5.06497700
_cell_length_c 5.06497700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
-1.5507019677012409e-16,
2.5324885,
2.5324885
],
[
2.5324885,
2.5324885,
3.1014039354024817e-16
],
[
2.5324885,
0,
2.5324885
]
] | [
[
5.064977,
0,
3.1014039354024817e-16
],
[
-3.1014039354024817e-16,
5.064977,
3.1014039354024817e-16
],
[
0,
0,
5.064977
]
] | [
60,
66,
66,
66
] | [
1,
1,
1
] | 0.018675 | 0 | 0.018675 | 221 | 221 | [
"Dy",
"Nd"
] |
mp-1003402 | mp-1003402 | CaMnO2 | # generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66989637
_cell_length_b 5.73892988
_cell_length_c 6.61823472
_cell_angle_alpha 89.98028623
_cell_angle_beta 73.05454296
_cell_angle_gamma 99.75316747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31095994
_cell_length_b 3.31095994
_cell_length_c 16.01369320
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.949168579259026,
4.236022267403652,
3.308674732306393
],
[
2.4576492109535284,
1.4119264661883046,
4.964137999542639
],
[
1.9491173931583672,
4.236095692866528,
-0.0004707948875027082
],
[
2.457717685889215,
1.412028132213824,
1.6550735819385038
],
... | [
[
5.423724478363348,
0,
-1.6525548793735716
],
[
-1.0169253315364517,
5.648112528855293,
-0.0019745946809627225
],
[
0,
0,
6.61823472
]
] | [
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.622401 | 2.1858 | 0.020207 | 166 | 166 | [
"Ca",
"Mn",
"O"
] |
mp-1102281 | mp-1102281 | PrMgSn | # generated using pymatgen
data_PrMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67425500
_cell_length_b 7.72510500
_cell_length_c 9.15013800
_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_PrMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67425500
_cell_length_b 7.72510500
_cell_length_c 9.15013800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.16856375,
0.158434178445,
2.9121686705700003
],
[
1.1685637499999997,
4.020986678445,
1.6629003294300004
],
[
3.5056912499999995,
7.566670821555,
6.23796932943
],
[
3.5056912499999995,
3.704118321555,
7.487237670570001
],
[
1.16856375,
1.19... | [
[
4.674255,
0,
2.8621557120742553e-16
],
[
-4.730262555663607e-16,
7.725105,
4.730262555663607e-16
],
[
0,
0,
9.150138
]
] | [
59,
59,
59,
59,
12,
12,
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.586961 | 0 | 0.015517 | 62 | 62 | [
"Mg",
"Pr",
"Sn"
] |
mp-1211115 | mp-1211115 | LiCa2TeO6 | # generated using pymatgen
data_LiCa2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76205500
_cell_length_b 5.56217200
_cell_length_c 9.47548383
_cell_angle_alpha 55.19072985
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCa2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56217200
_cell_length_b 5.76205500
_cell_length_c 9.47548383
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.80927015
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7805474737494946,
2.8810275,
-0.054727375428620224
],
[
-3.528241106130501e-16,
5.762055,
3.8907088925078117
],
[
2.868579606768403,
5.42723350806,
1.8454585280432583
],
[
2.6925153407305857,
0.33482149194000027,
5.826504506115124
],
[
5.473062... | [
[
5.561094947498989,
0,
-0.10945475085724099
],
[
-3.528241106130501e-16,
5.762055,
3.528241106130501e-16
],
[
0,
0,
7.7814177850156225
]
] | [
3,
3,
20,
20,
20,
20,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.393956 | 0 | 0.061087 | 14 | 14 | [
"Ca",
"Li",
"O",
"Te"
] |
mp-1205996 | mp-1205996 | Zr6MnBi2 | # generated using pymatgen
data_Zr6MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70578800
_cell_length_b 7.96699023
_cell_length_c 7.96699023
_cell_angle_alpha 120.00000193
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96699011
_cell_length_b 7.96699011
_cell_length_c 3.70578800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8528939999999998,
5.268305135806449,
4.925332959977123
],
[
1.852894,
1.6313106608925214,
0.9418377224654891
],
[
1.8528939999999996,
6.899615796698971,
2.0998200123825104
],
[
3.705788,
2.6950106290380074,
-1.5559650516233008
],
[
-2.574578130... | [
[
3.705788,
0,
2.269140706259336e-16
],
[
-4.224796200386955e-16,
6.899615796698971,
-3.9834948825874394
],
[
0,
0,
7.96699023
]
] | [
40,
40,
40,
40,
40,
40,
25,
83,
83
] | [
1,
1,
1
] | -0.28091 | 0 | 0 | 189 | 189 | [
"Bi",
"Mn",
"Zr"
] |
mp-1184870 | mp-1184870 | InAgAu2 | # generated using pymatgen
data_InAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76667894
_cell_length_b 4.76667894
_cell_length_c 4.76667894
_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_InAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74110200
_cell_length_b 6.74110200
_cell_length_c 6.74110200
_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
],
[
2.7520433691495194,
1.9459885284450995,
4.766678939999999
],
[
1.3760216845747617,
0.9729942642225502,
2.383339470000001
],
[
4.128065053724279,
2.918982792667648,
7.15001841
]
] | [
[
4.12806505372428,
0,
2.38333947
],
[
1.376021684574759,
3.8919770568901972,
2.38333947
],
[
0,
0,
4.766678939999999
]
] | [
49,
47,
79,
79
] | [
1,
1,
1
] | -0.110718 | 0 | 0.007982 | 225 | 225 | [
"Ag",
"Au",
"In"
] |
mp-1205876 | mp-1205876 | CsSmI3 | # generated using pymatgen
data_CsSmI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55511557
_cell_length_b 8.55511557
_cell_length_c 12.01708400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.66192598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsSmI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62113400
_cell_length_b 16.47437799
_cell_length_c 12.01708400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3105669988616095,
4.210274411649726,
9.012813000000001
],
[
-1.9729409497061074e-16,
4.026914584593354,
3.0042710000000006
],
[
0,
0,
0
],
[
0,
0,
6.008542
],
[
-4.298388367491848e-16,
6.120495014256488,
11.47204915518
],
[
2.31... | [
[
4.621133997723219,
0,
1.3090607207672204e-15
],
[
-2.31056699886161,
8.23718899624308,
5.238497449568092e-16
],
[
0,
0,
12.017084
]
] | [
55,
55,
62,
62,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.53087 | 0 | 0.059091 | 63 | 63 | [
"Cs",
"I",
"Sm"
] |
mp-12322 | mp-12322 | RbGd2CuS4 | # generated using pymatgen
data_RbGd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24108826
_cell_length_b 7.24108826
_cell_length_c 13.86110600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.74773149
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbGd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02246600
_cell_length_b 13.91233999
_cell_length_c 13.86110600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.01123299891993,
5.4726554456282415,
10.395829500000001
],
[
-1.477128334889757e-15,
1.483514550365629,
3.4652765
],
[
2.0112329989199305,
1.8649352635859642,
7.779739797984
],
[
-1.852825852168493e-15,
5.091234732407906,
6.081366202016
],
[
2.0... | [
[
4.022465997839863,
0,
1.1394718787614067e-15
],
[
-2.011232998919933,
6.95616999599387,
4.4338877799762383e-16
],
[
0,
0,
13.861106
]
] | [
37,
37,
64,
64,
64,
64,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.905256 | 1.0067 | 0 | 63 | 63 | [
"Cu",
"Gd",
"Rb",
"S"
] |
mp-864764 | mp-864764 | Ta2FeOs | # generated using pymatgen
data_Ta2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44602872
_cell_length_b 6.31595701
_cell_length_c 4.44817762
_cell_angle_alpha 90.00415822
_cell_angle_beta 89.97872763
_cell_angle_gamma 89.99599508
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29808813
_cell_length_b 6.29808813
_cell_length_c 6.29808813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.447644641318933,
4.44815061263704,
0.00009531901550120236
],
[
2.2238045315900985,
2.2240619617866146,
3.158073533910708
],
[
0.000026687732826351282,
0.000031137241111813624,
3.157864817378685
],
[
2.2238667974616613,
2.224119788091536,
6.315843612483... | [
[
4.446028709138628,
0,
0.0003107731403290049
],
[
0.0016515103190402859,
4.4481773017008495,
-0.00032282484476132994
],
[
0,
0,
6.31595701
]
] | [
73,
73,
73,
73,
26,
26,
76,
76
] | [
1,
1,
1
] | -0.274176 | 0 | 0.004915 | 225 | 225 | [
"Ta",
"Fe",
"Os"
] |
mp-29777 | mp-29777 | Er2Ge5 | # generated using pymatgen
data_Er2Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92467300
_cell_length_b 4.04404200
_cell_length_c 18.31952200
_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_Er2Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92467300
_cell_length_b 4.04404200
_cell_length_c 18.31952200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9623364999999997,
2.022021,
11.492623890046
],
[
0,
0,
6.826898109954
],
[
1.9623365,
0,
3.494338904368
],
[
-1.2381307727293652e-16,
2.022021,
14.825183095632
],
[
1.9623365,
0,
9.222908392333999
],
[
-1.2381307727293652e-16,
... | [
[
3.924673,
0,
2.40316911357502e-16
],
[
-2.4762615454587304e-16,
4.044042,
2.4762615454587304e-16
],
[
0,
0,
18.319522
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.508768 | 0 | 0.0034 | 59 | 59 | [
"Er",
"Ge"
] |
mp-1746 | mp-1746 | MgF2 | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01233900
_cell_length_b 5.01233900
_cell_length_c 5.01233900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01233900
_cell_length_b 5.01233900
_cell_length_c 5.01233900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
-1.5345862281478613e-16,
2.5061695,
2.5061695
],
[
2.5061695,
2.5061695,
3.0691724562957226e-16
],
[
2.5061695,
0,
2.5061695
],
[
0,
0,
0
],
[
1.7038293592529998,
0.802340140747,
4.209998859253
],
[
0.8023401407469998,
4.20999... | [
[
5.012339,
0,
3.0691724562957226e-16
],
[
-3.0691724562957226e-16,
5.012339,
3.0691724562957226e-16
],
[
0,
0,
5.012339
]
] | [
12,
12,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.763335 | 6.7228 | 0.066078 | 205 | 205 | [
"Mg",
"F"
] |
mp-637292 | mp-637292 | NaCrS2 | # generated using pymatgen
data_NaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57694728
_cell_length_b 3.57694728
_cell_length_c 6.61087100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998661
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57694728
_cell_length_b 3.57694728
_cell_length_c 6.61087100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.3054355
],
[
0,
0,
0
],
[
1.7884740019687735,
1.0325756678316176,
1.2932780828590011
],
[
7.088365453072931e-16,
2.065151335663235,
5.317592917141001
]
] | [
[
3.5769480039375456,
0,
1.0132669025586232e-15
],
[
-1.7884740019687724,
3.0977270034948536,
2.1902485185854157e-16
],
[
0,
0,
6.610871
]
] | [
11,
24,
16,
16
] | [
1,
1,
1
] | -1.192153 | 0.9914 | 0.004732 | 164 | 164 | [
"Cr",
"Na",
"S"
] |
mp-979956 | mp-979956 | Yb3Mg | # generated using pymatgen
data_Yb3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21892500
_cell_length_b 5.21892500
_cell_length_c 5.21892500
_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_Yb3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21892500
_cell_length_b 5.21892500
_cell_length_c 5.21892500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.6094625,
2.6094625,
3.19566989812005e-16
],
[
2.6094625,
0,
2.6094625
],
[
-1.597834949060025e-16,
2.6094625,
2.6094625
],
[
0,
0,
0
]
] | [
[
5.218925,
0,
3.19566989812005e-16
],
[
-3.19566989812005e-16,
5.218925,
3.19566989812005e-16
],
[
0,
0,
5.218925
]
] | [
70,
70,
70,
12
] | [
1,
1,
1
] | 0.006955 | 0 | 0.03864 | 221 | 221 | [
"Yb",
"Mg"
] |
mp-759543 | mp-759543 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74908000
_cell_length_b 5.66539984
_cell_length_c 5.64728990
_cell_angle_alpha 65.68110673
_cell_angle_beta 90.00107899
_cell_angle_gamma 90.00073497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64728990
_cell_length_b 4.74908000
_cell_length_c 5.66539984
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.31889327
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
2.4916164211207175,
2.413903658969395,
1.1077229608671122
],
[
2.2574205709606154,
0.1591923008415864,
2.8877406866024056
],
[
0.11705295655064507,
0.15921288560926433,
5.720443372634146
],
[
4.63198878453417,
2.413888220393636,
3.940416775012574
],
... | [
[
4.749079999609273,
0,
-0.00006091951897908325
],
[
-0.00007651689588312918,
5.146191919621961,
2.3256379630554744
],
[
0,
0,
5.665399839999999
]
] | [
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.109914 | 0 | 0.011202 | 14 | 14 | [
"F",
"Fe",
"O"
] |
mp-20185 | mp-20185 | LuNiSb | # generated using pymatgen
data_LuNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42598075
_cell_length_b 4.42598075
_cell_length_c 4.42598075
_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_LuNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25928200
_cell_length_b 6.25928200
_cell_length_c 6.25928200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.555341177440602,
1.8068990748134657,
4.425980749999998
],
[
3.8330117661609022,
2.7103486122201996,
6.6389711249999985
],
[
0,
0,
0
]
] | [
[
3.8330117661609027,
0,
2.2129903749999995
],
[
1.2776705887203001,
3.613798149626933,
2.2129903749999995
],
[
0,
0,
4.42598075
]
] | [
71,
28,
51
] | [
1,
1,
1
] | -0.955287 | 0.2763 | 0 | 216 | 216 | [
"Lu",
"Ni",
"Sb"
] |
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