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-1218461 | mp-1218461 | Sr3FeRuO7 | # generated using pymatgen
data_Sr3FeRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95442378
_cell_length_b 10.95442378
_cell_length_c 10.95442378
_cell_angle_alpha 159.51488246
_cell_angle_beta 159.51488246
_cell_angle_gamma 29.12896564
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3FeRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89573800
_cell_length_b 3.89573800
_cell_length_c 21.20481201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.555022284783582,
2.639853337615939,
3.185521870267432
],
[
1.1757114346721877,
1.214747038950188,
6.506595220585653
],
[
1.8133590966248554,
1.8735656796538758,
10.035450267262682
],
[
3.3290382770859788,
3.439567967432042,
7.469063398955406
],
[
... | [
[
3.8336547391919003,
0,
-0.6927235459589373
],
[
-0.12517191667125396,
3.8316107122923735,
-0.6927235459962481
],
[
0,
0,
10.95442378
]
] | [
38,
38,
38,
26,
44,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.405971 | 0 | 0.041278 | 107 | 107 | [
"Fe",
"O",
"Ru",
"Sr"
] |
mp-1185293 | mp-1185293 | LiAc2Tl | # generated using pymatgen
data_LiAc2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79794751
_cell_length_b 5.79794751
_cell_length_c 5.79794751
_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_LiAc2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19953600
_cell_length_b 8.19953600
_cell_length_c 8.19953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.347446555645821,
2.3670021591567107,
5.79794751
],
[
1.6737232778229103,
1.1835010795783545,
2.898973755
],
[
5.021169833468732,
3.550503238735067,
8.696921265
],
[
0,
0,
0
]
] | [
[
5.021169833468731,
0,
2.8989737550000005
],
[
1.6737232778229116,
4.734004318313422,
2.8989737550000005
],
[
0,
0,
5.79794751
]
] | [
3,
89,
89,
81
] | [
1,
1,
1
] | -0.170076 | 0 | 0.001512 | 225 | 225 | [
"Ac",
"Li",
"Tl"
] |
mp-1205390 | mp-1205390 | Nb3Si | # generated using pymatgen
data_Nb3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16617600
_cell_length_b 7.76297485
_cell_length_c 7.76297485
_cell_angle_alpha 83.64323718
_cell_angle_beta 70.56455323
_cell_angle_gamma 70.56455323
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nb3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35291600
_cell_length_b 10.35291600
_cell_length_c 5.16617600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5596744773011864,
5.995504888010287,
1.3930438939452707
],
[
1.2097657507290431,
1.3251122240758175,
8.052833314884595
],
[
3.2640980023245656,
0.12920157141120786,
2.556924499597602
],
[
6.581836868115789,
7.191415540674897,
8.680199565604157
],
[... | [
[
4.871791698809545,
0,
1.7190171919985004
],
[
2.4358958504257466,
7.320617112086105,
0.8595085955609973
],
[
0,
0,
7.762974849456314
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.38634 | 0 | 0.048723 | 82 | 82 | [
"Nb",
"Si"
] |
mp-1114363 | mp-1114363 | Rb2NaAuF6 | # generated using pymatgen
data_Rb2NaAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29002170
_cell_length_b 6.29002170
_cell_length_c 6.29002170
_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_Rb2NaAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89543400
_cell_length_b 8.89543400
_cell_length_c 8.89543400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8157728608517916,
1.2839453030028019,
3.1450108499999994
],
[
5.447318582555381,
3.8518359090084027,
9.43503255
],
[
3.6315457217035862,
2.567890606005603,
6.2900217000000005
],
[
0,
0,
0
],
[
2.694853870613138,
3.8925729255820767,
4.66... | [
[
5.447318582555381,
0,
3.145010850000001
],
[
1.8157728608517938,
5.135781212011203,
3.1450108500000007
],
[
0,
0,
6.2900217
]
] | [
37,
37,
11,
79,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.345019 | 0.6445 | 0.060499 | 225 | 225 | [
"Au",
"F",
"Na",
"Rb"
] |
mp-1221165 | mp-1221165 | Na4H4PdPt | # generated using pymatgen
data_Na4H4PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63865200
_cell_length_b 3.63865200
_cell_length_c 11.27551500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na4H4PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63865200
_cell_length_b 3.63865200
_cell_length_c 11.27551500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8193259999999998,
1.819326,
1.5649174513350002
],
[
0,
0,
7.154302991985
],
[
0,
0,
4.121212008015
],
[
1.8193259999999998,
1.819326,
9.710597548665
],
[
1.8193259999999998,
1.819326,
3.9647642373900003
],
[
0,
0,
9.5760... | [
[
3.638652,
0,
2.2280317625055576e-16
],
[
-2.2280317625055576e-16,
3.638652,
2.2280317625055576e-16
],
[
0,
0,
11.275515
]
] | [
11,
11,
11,
11,
1,
1,
1,
1,
46,
78
] | [
1,
1,
1
] | -0.34994 | 0 | 0 | 123 | 123 | [
"H",
"Na",
"Pd",
"Pt"
] |
mp-13447 | mp-13447 | Zn13Rh | # generated using pymatgen
data_Zn13Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67815933
_cell_length_b 6.67815933
_cell_length_c 5.15244908
_cell_angle_alpha 80.39565318
_cell_angle_beta 80.39565318
_cell_angle_gamma 69.40819508
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn13Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98027400
_cell_length_b 7.60426400
_cell_length_c 5.15244908
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.70935513
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.021261111785716,
4.833146508154741,
4.960868543990433
],
[
2.082319158797533,
3.8392287337351214,
3.2074782857822273
],
[
1.7915689231350342,
1.3752697426236842,
4.925704135601092
],
[
3.730510876123217,
2.369187517043304,
... | [
[
5.080229170005189,
0,
0.8596528963606391
],
[
0.7326008649155612,
6.208416250778425,
2.3487604532308874
],
[
0,
0,
6.678159329999999
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
45
] | [
1,
1,
1
] | -0.130046 | 0 | 0 | 12 | 12 | [
"Zn",
"Rh"
] |
mp-5714 | mp-5714 | TmCo3B2 | # generated using pymatgen
data_TmCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95676439
_cell_length_b 4.95676439
_cell_length_c 3.02725600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95676439
_cell_length_b 4.95676439
_cell_length_c 3.02725600
_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
],
[
1.5136280000000009,
2.146341827393935,
1.2391912945434536
],
[
1.5136280000000009,
2.146341827393935,
3.7175734895434536
],
[
1.5136280000000015,
4.29268365478787,
3.940869071072939e-7
],
[
3.027256000000001,
2.861789103191914,
... | [
[
3.027256,
0,
1.85365968529981e-16
],
[
1.643483427511618e-15,
4.29268365478787,
-2.478381800913093
],
[
0,
0,
4.95676439
]
] | [
69,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.530174 | 0 | 0 | 191 | 191 | [
"Tm",
"Co",
"B"
] |
mp-23454 | mp-23454 | CsAgBr2 | # generated using pymatgen
data_CsAgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43640651
_cell_length_b 10.43640651
_cell_length_c 6.04444600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.16470735
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsAgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66612400
_cell_length_b 20.34457201
_cell_length_c 6.04444600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6586269526174626,
4.5333345,
1.1553616150934365
],
[
1.8894086030211859,
1.5111115,
8.237931387183083
],
[
0.9136912470566929,
1.5111115,
3.983746972617329
],
[
3.6343443085819556,
4.5333345,
5.409546029659193
],
[
4.232852143597335,
4.5333... | [
[
4.548035555638647,
0,
-1.0431135077234788
],
[
9.720210517347345e-16,
6.044446,
3.701155723259511e-16
],
[
0,
0,
10.43640651
]
] | [
55,
55,
47,
47,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.348554 | 2.1094 | 0.013641 | 63 | 63 | [
"Ag",
"Br",
"Cs"
] |
mp-762454 | mp-762454 | LiCrO2 | # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24401913
_cell_length_b 5.73875100
_cell_length_c 5.26719518
_cell_angle_alpha 89.99994742
_cell_angle_beta 66.18786734
_cell_angle_gamma 90.00001023
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05810218
_cell_length_b 4.05810218
_cell_length_c 8.80605776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6220095649999586,
1.0881607921713827e-17,
1.434917768192421
],
[
4.180727737828375,
2.4094104742021796,
4.30429615318093
],
[
1.5587202994007128,
2.4094056553812315,
5.738518596192675
],
[
-2.2168724202548492e-23,
6.11839898109724e-23,
2.86914021120899... | [
[
5.244019129999917,
0,
9.363048426179183e-7
],
[
-2.126572296304824,
4.81882094840436,
0.000004833674049558434
],
[
0,
0,
5.738750999999999
]
] | [
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.370754 | 1.7748 | 0.037868 | 141 | 141 | [
"Li",
"Cr",
"O"
] |
mp-18678 | mp-18678 | Nd2Ge5Rh3 | # generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48215368
_cell_length_b 8.48215368
_cell_length_c 8.48215368
_cell_angle_alpha 137.94199543
_cell_angle_beta 106.22018043
_cell_angle_gamma 88.75106194
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08748000
_cell_length_b 10.18332400
_cell_length_c 12.12560200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.955160057381728,
6.742286352480577,
7.355026647770171
],
[
3.0280843246763953,
3.138467018871155,
9.087797194834728
],
[
1.0769372004883517,
1.0558253314451194,
5.680875413921556
],
[
5.004012933193685,
4.6596446650545404,
3.9481048668570002
],
[
... | [
[
5.682047172563515,
0,
2.1844341740725857
],
[
2.3500500853065645,
7.798111683925697,
2.3693142072569575
],
[
0,
0,
8.482153680362185
]
] | [
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.817271 | 0 | 0 | 72 | 72 | [
"Ge",
"Nd",
"Rh"
] |
mp-1184105 | mp-1184105 | Dy2TlHg | # generated using pymatgen
data_Dy2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32294146
_cell_length_b 5.32294146
_cell_length_c 5.32294146
_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_Dy2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52777600
_cell_length_b 7.52777600
_cell_length_c 7.52777600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.53660084240581,
1.08654087564211,
2.6614707300000005
],
[
4.609802527217429,
3.259622626926329,
7.9844121900000005
],
[
0,
0,
0
],
[
3.0732016848116195,
2.173081751284219,
5.32294146
]
] | [
[
4.609802527217429,
0,
2.6614707300000005
],
[
1.5366008424058097,
4.346163502568438,
2.6614707300000005
],
[
0,
0,
5.32294146
]
] | [
66,
66,
81,
80
] | [
1,
1,
1
] | -0.41173 | 0 | 0 | 225 | 225 | [
"Dy",
"Hg",
"Tl"
] |
mp-1225595 | mp-1225595 | Er2MnS4 | # generated using pymatgen
data_Er2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43078860
_cell_length_b 6.43078860
_cell_length_c 12.77402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.02861283
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75729000
_cell_length_b 12.30052600
_cell_length_c 12.77402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8786450002214468,
1.4616715048092241,
2.75576488264
],
[
-1.1124055603811854e-15,
4.68859149615528,
9.142774882640001
],
[
1.8786450002214463,
4.456578974706894,
5.34063892572
],
[
-5.815309697526085e-16,
1.6936840262576087,
11.72764892572
],
[
... | [
[
3.7572900004428944,
0,
1.0643536323626506e-15
],
[
-1.8786450002214485,
6.150263000964504,
3.9377223374916443e-16
],
[
0,
0,
12.77402
]
] | [
68,
68,
68,
68,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.891721 | 0 | 0.008698 | 36 | 36 | [
"Er",
"Mn",
"S"
] |
mp-1206608 | mp-1206608 | K2VCl6 | # generated using pymatgen
data_K2VCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02735306
_cell_length_b 7.02735306
_cell_length_c 7.02735306
_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_K2VCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93817801
_cell_length_b 9.93817801
_cell_length_c 9.93817801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.0858662713223115,
4.303357309846494,
10.54102959
],
[
2.028622090440771,
1.4344524366154987,
3.513676530000001
],
[
0,
0,
0
],
[
2.9767513685826166,
4.396952462430781,
5.15588461188528
],
[
5.137736993180466,
1.3408572840312094,
8.89882... | [
[
6.0858662713223115,
0,
3.5136765299999997
],
[
2.0286220904407704,
5.737809746461992,
3.5136765300000006
],
[
0,
0,
7.027353059999999
]
] | [
19,
19,
23,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.931725 | 0 | 0 | 225 | 225 | [
"Cl",
"K",
"V"
] |
mp-1187822 | mp-1187822 | Y3Tl | # generated using pymatgen
data_Y3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91351335
_cell_length_b 6.91351335
_cell_length_c 5.69116200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91351335
_cell_length_b 6.91351335
_cell_length_c 5.69116200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
4.268371500000002,
4.968854457288163,
-1.6928019389515927
],
[
4.2683715000000015,
2.036842232091436,
-0.000003678586192200434
],
[
4.268371500000002,
4.968854457288163,
1.692793943136858
],
[
1.4227905000000012,
1.018424109685001,
5.149557961885815
],... | [
[
5.691162,
0,
3.4848316633645247e-16
],
[
2.2922707313269657e-15,
5.987278566973164,
-3.4567573270657777
],
[
0,
0,
6.91351335
]
] | [
39,
39,
39,
39,
39,
39,
81,
81
] | [
1,
1,
1
] | -0.18731 | 0 | 0.047617 | 194 | 194 | [
"Tl",
"Y"
] |
mp-27923 | mp-27923 | TbCl | # generated using pymatgen
data_TbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86647925
_cell_length_b 9.86647925
_cell_length_c 9.86647926
_cell_angle_alpha 22.02836104
_cell_angle_beta 22.02836104
_cell_angle_gamma 22.02836112
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77001999
_cell_length_b 3.77001999
_cell_length_c 28.87018468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1803656623818115,
0.6986985492468424,
3.802038083924271
],
[
4.300402625788558,
2.545554459583944,
7.504980453181904
],
[
2.1431722275647007,
1.2686164753081468,
8.721843643920911
],
[
3.337596060605669,
1.97563653352264,
2.5851748931852607
]
] | [
[
3.7005759485832006,
0,
0.720269638553086
],
[
1.7801923395871693,
3.2442530088307873,
0.720269638553086
],
[
0,
0,
9.86647926
]
] | [
65,
65,
17,
17
] | [
1,
1,
1
] | -1.765546 | 0.0065 | 0.07182 | 166 | 166 | [
"Cl",
"Tb"
] |
mp-1217581 | mp-1217581 | TbAlNi4 | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89161618
_cell_length_b 4.89161618
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.33985884
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01384400
_cell_length_b 8.40077400
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3181311103420838e-16,
2.152671466188975,
1.2847814874773638
],
[
2.002212,
0,
1.2260012585072102e-16
],
[
-2.1978359958110669e-16,
3.589338570665903,
-1.122376704295933
],
[
-4.384262248731007e-17,
0.7160043617120476,
3.691939679250661
],
[
2.... | [
[
4.004424,
0,
2.4520025170144205e-16
],
[
-2.636262220684168e-16,
4.30534293237795,
-2.322053205045272
],
[
0,
0,
4.89161618
]
] | [
65,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.521304 | 0 | 0 | 65 | 65 | [
"Al",
"Ni",
"Tb"
] |
mp-1219515 | mp-1219515 | Ru2SeS3 | # generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74848100
_cell_length_b 5.74666300
_cell_length_c 5.74974968
_cell_angle_alpha 89.20557135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74666300
_cell_length_b 5.74848100
_cell_length_c 5.74974968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.79442865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.702198835874395,
2.892261987935,
4.243892486669841
],
[
0.043911777305923994,
0.018021487934999997,
1.4261799904079078
],
[
2.873618425430251,
5.720129491707999,
4.327985433083068
],
[
2.8724921877500673,
2.845888991708,
1.3420870439946804
],
[
... | [
[
5.746110613180318,
0,
-0.07967720292225089
],
[
-3.519929428304688e-16,
5.748481,
3.519929428304688e-16
],
[
0,
0,
5.74974968
]
] | [
44,
44,
44,
44,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.82429 | 0.652 | 0.024427 | 4 | 4 | [
"Ru",
"S",
"Se"
] |
mp-1078820 | mp-1078820 | DyMgAg | # generated using pymatgen
data_DyMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60923405
_cell_length_b 7.60923405
_cell_length_c 4.27330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60923405
_cell_length_b 7.60923405
_cell_length_c 4.27330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.136652500000001,
3.860266012008427,
-2.228725603210134
],
[
2.1366525000000007,
2.729523952071886,
1.5758914138957978
],
[
2.1366525,
2.826397786862985e-16,
4.45745126031975
],
[
4.273305000000001,
1.6078428533359557,
6.680945553295111
],
[
4.2... | [
[
4.273305,
0,
2.6166446450151897e-16
],
[
2.5229463588980828e-15,
6.589789964080312,
-3.8046169789945865
],
[
0,
0,
7.60923405
]
] | [
66,
66,
66,
12,
12,
12,
47,
47,
47
] | [
1,
1,
1
] | -0.270487 | 0 | 0 | 189 | 189 | [
"Ag",
"Dy",
"Mg"
] |
mp-1095476 | mp-1095476 | LaSnPd | # generated using pymatgen
data_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81768300
_cell_length_b 7.68787700
_cell_length_c 8.06251900
_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_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81768300
_cell_length_b 7.68787700
_cell_length_c 8.06251900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.20442075,
0.109882825961,
2.411064056874
],
[
1.2044207499999997,
3.953821325961,
1.6201954431260002
],
[
3.6132622499999996,
7.577994174039,
5.651454943126001
],
[
3.6132622499999996,
3.7340556740390003,
6.442323556874001
],
[
1.20442075,
... | [
[
4.817683,
0,
2.949980032628309e-16
],
[
-4.707466980144278e-16,
7.687877,
4.707466980144278e-16
],
[
0,
0,
8.062519
]
] | [
57,
57,
57,
57,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.924874 | 0 | 0.019224 | 62 | 62 | [
"La",
"Pd",
"Sn"
] |
mp-1178520 | mp-1178520 | CaEu4O5 | # generated using pymatgen
data_CaEu4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17650339
_cell_length_b 6.17650339
_cell_length_c 6.17650339
_cell_angle_alpha 99.61279054
_cell_angle_beta 99.61279054
_cell_angle_gamma 131.76080080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaEu4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97229000
_cell_length_b 7.97229000
_cell_length_c 5.04796600
_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
],
[
1.8440451095212438,
2.2513470177531665,
2.057863164429925
],
[
3.223619471985545,
1.1246447088677198,
5.153123842108823
],
[
3.6872563067001964,
4.512615613674006,
4.117601206681064
],
[
5.066830669164498,
3.3859133047885597,
... | [
[
4.607250518531738,
0,
2.0628144389281604
],
[
2.3036252601540035,
5.637260322541726,
1.0314072198617263
],
[
0,
0,
6.17650339
]
] | [
20,
63,
63,
63,
63,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.138836 | 0 | 0.019533 | 87 | 87 | [
"Ca",
"Eu",
"O"
] |
mp-865951 | mp-865951 | Ac2IrAu | # generated using pymatgen
data_Ac2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38547657
_cell_length_b 5.38547657
_cell_length_c 5.38547657
_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_Ac2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61621401
_cell_length_b 7.61621401
_cell_length_c 7.61621401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.663959521105882,
3.2979174045535338,
8.078214855
],
[
1.5546531737019615,
1.0993058015178463,
2.6927382850000017
],
[
0,
0,
0
],
[
3.109306347403922,
2.1986116030356904,
5.385476570000002
]
] | [
[
4.663959521105883,
0,
2.6927382850000003
],
[
1.5546531737019602,
4.397223206071377,
2.6927382850000003
],
[
0,
0,
5.385476569999999
]
] | [
89,
89,
77,
79
] | [
1,
1,
1
] | -0.618028 | 0 | 0 | 225 | 225 | [
"Ac",
"Ir",
"Au"
] |
mp-864624 | mp-864624 | HoZnRh2 | # generated using pymatgen
data_HoZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56151473
_cell_length_b 4.56151473
_cell_length_c 4.56151473
_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_HoZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45095600
_cell_length_b 6.45095600
_cell_length_c 6.45095600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6335917572779435,
1.8622305904482277,
4.561514730000001
],
[
0,
0,
0
],
[
3.950387635916914,
2.7933458856723425,
6.842272095
],
[
1.3167958786389726,
0.9311152952241137,
2.2807573650000013
]
] | [
[
3.9503876359169143,
0,
2.2807573650000004
],
[
1.3167958786389702,
3.724461180896458,
2.280757365000001
],
[
0,
0,
4.561514729999999
]
] | [
67,
30,
45,
45
] | [
1,
1,
1
] | -0.676474 | 0 | 0 | 225 | 225 | [
"Ho",
"Zn",
"Rh"
] |
mp-40066 | mp-40066 | CaLaMnFeO6 | # generated using pymatgen
data_CaLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48885255
_cell_length_b 7.71662253
_cell_length_c 5.50655500
_cell_angle_alpha 89.99984249
_cell_angle_beta 90.00008341
_cell_angle_gamma 90.04679671
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48885255
_cell_length_b 5.50655500
_cell_length_c 9.46596944
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.39325837
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.797915406590822,
2.9528901187357226,
5.790646844720257
],
[
0.053470158726573715,
5.306947887779342,
1.930126149706235
],
[
5.45453970147395,
0.14578053706929514,
5.79216074487684
],
[
2.7100723417612946,
2.6074694301423933,
1.9316320194227723
],
[... | [
[
5.488850719216784,
0,
0.004483056424744616
],
[
-0.000008003966538478914,
5.506554999973376,
-0.00001513789471698971
],
[
0,
0,
7.716622530000001
]
] | [
20,
20,
57,
57,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.6977 | 1.0937 | 0.057458 | 7 | 7 | [
"Ca",
"Fe",
"La",
"Mn",
"O"
] |
mp-510040 | mp-510040 | Zr2Ni2Sn | # generated using pymatgen
data_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11124600
_cell_length_b 7.11124600
_cell_length_c 6.85395700
_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_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11124600
_cell_length_b 7.11124600
_cell_length_c 6.85395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.853957,
1.303590949244,
1.3035909492440005
],
[
3.4269784999999997,
4.859213949244,
2.2520320507560005
],
[
3.4269785,
2.252032050756,
4.859213949244
],
[
6.853957,
5.807655050756001,
5.807655050756002
],
[
6.853957,
4.657482122716001,
... | [
[
6.853957,
0,
4.196838250771798e-16
],
[
-4.3543823259247097e-16,
7.111246,
4.3543823259247097e-16
],
[
0,
0,
7.111246
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.575356 | 0 | 0.017458 | 136 | 136 | [
"Ni",
"Sn",
"Zr"
] |
mp-866197 | mp-866197 | Li2PrPb | # generated using pymatgen
data_Li2PrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98850258
_cell_length_b 4.98850258
_cell_length_c 4.98850258
_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_Li2PrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05480800
_cell_length_b 7.05480800
_cell_length_c 7.05480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4400566537080708,
1.018273825129785,
2.49425129
],
[
4.320169961124212,
3.054821475389355,
7.482753869999997
],
[
2.8801133074161416,
2.0365476502595694,
4.988502579999998
],
[
0,
0,
0
]
] | [
[
4.320169961124213,
0,
2.494251289999999
],
[
1.4400566537080701,
4.07309530051914,
2.494251289999999
],
[
0,
0,
4.988502579999999
]
] | [
3,
3,
59,
82
] | [
1,
1,
1
] | -0.355902 | 0 | 0.008082 | 225 | 225 | [
"Li",
"Pb",
"Pr"
] |
mp-974973 | mp-974973 | HfZrZn2 | # generated using pymatgen
data_HfZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70174249
_cell_length_b 4.70174249
_cell_length_c 4.70174249
_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_HfZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64926800
_cell_length_b 6.64926800
_cell_length_c 6.64926800
_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
],
[
2.7145522922618013,
1.919478333743807,
4.701742489999999
],
[
1.3572761461309009,
0.959739166871904,
2.350871245
],
[
4.071828438392702,
2.8792175006157104,
7.0526137349999996
]
] | [
[
4.071828438392703,
0,
2.3508712449999996
],
[
1.3572761461309002,
3.838956667487614,
2.3508712449999996
],
[
0,
0,
4.70174249
]
] | [
72,
40,
30,
30
] | [
1,
1,
1
] | -0.241271 | 0 | 0.010624 | 225 | 225 | [
"Hf",
"Zr",
"Zn"
] |
mp-758532 | mp-758532 | LiCo2CuO6 | # generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49731906
_cell_length_b 6.49731906
_cell_length_c 5.87478476
_cell_angle_alpha 76.15282658
_cell_angle_beta 76.15282658
_cell_angle_gamma 25.28882713
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67948400
_cell_length_b 2.84452200
_cell_length_c 5.87478476
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.19847998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.8535196956405843,
0.9818220820575733,
3.8045721998319313
],
[
1.606585780922479,
4.713498915312205,
0.6640524115223768
],
[
-0.15771469504921978,
2.8476604986848897,
-0.7030147603552276
],
[
2.198918761302759,
2.165571770076892... | [
[
2.775534866661503,
0,
-0.6226649279352364
],
[
-0.31542939009843957,
5.695320997369779,
-1.4060295207104552
],
[
0,
0,
6.49731906
]
] | [
3,
27,
27,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.201622 | 0 | 0.066214 | 12 | 12 | [
"Co",
"Cu",
"Li",
"O"
] |
mp-12109 | mp-12109 | ZrRe2 | # generated using pymatgen
data_ZrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31163402
_cell_length_b 5.31163402
_cell_length_c 8.69180200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31163402
_cell_length_b 5.31163402
_cell_length_c 8.69180200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.655817001168615,
1.5333366673414874,
4.881811435914002
],
[
5.423741826463404e-16,
3.0666733346829753,
0.5359104359140003
],
[
5.423741826463404e-16,
3.0666733346829753,
3.8099905640859997
],
[
2.655817001168615,
1.5333366673414874,
8.155891564086001
... | [
[
5.311634002337229,
0,
1.5046634525155595e-15
],
[
-2.655817001168615,
4.600010002024463,
3.252437800417594e-16
],
[
0,
0,
8.691802
]
] | [
40,
40,
40,
40,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.359172 | 0 | 0 | 194 | 194 | [
"Zr",
"Re"
] |
mp-1187948 | mp-1187948 | Zn3Ni | # generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32348677
_cell_length_b 5.32348677
_cell_length_c 4.28556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32348677
_cell_length_b 5.32348677
_cell_length_c 4.28556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0713915000000003,
0.7855676954612034,
1.360643423198826
],
[
1.0713915000000012,
3.0391389449513198,
2.6617438915604943
],
[
1.0713915000000003,
0.7855676954612034,
3.9628436086763754
],
[
3.2141745000000017,
3.8247066404125225,
1.30110073023687
],
... | [
[
4.285566,
0,
2.624152342217363e-16
],
[
1.765075201579238e-15,
4.610274335873727,
-2.661742616564305
],
[
0,
0,
5.32348677
]
] | [
30,
30,
30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | -0.164082 | 0 | 0.033295 | 194 | 194 | [
"Ni",
"Zn"
] |
mp-1187422 | mp-1187422 | Ti2CoOs | # generated using pymatgen
data_Ti2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31517712
_cell_length_b 4.31492044
_cell_length_c 4.31502297
_cell_angle_alpha 60.00182680
_cell_angle_beta 120.00135521
_cell_angle_gamma 120.00027651
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10239134
_cell_length_b 6.10239134
_cell_length_c 6.10239134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2457738515842887,
3.523205937443768,
2.1574978992008234
],
[
1.2455895267247745,
1.7616188231961663,
-2.157322887451562
],
[
2.4913409746221653,
0.8808076499898295,
0.0001267524850467238
],
[
-0.00009216242975720833,
2.6424123803199673,
0.000087505874... | [
[
3.7370425951620705,
0,
-2.157313844970258
],
[
-1.2458037482936999,
3.5232165070932893,
-2.157392337177073
],
[
0,
0,
4.31492044
]
] | [
22,
22,
27,
76
] | [
1,
1,
1
] | -0.560399 | 0 | 0 | 225 | 225 | [
"Co",
"Os",
"Ti"
] |
mp-1114420 | mp-1114420 | Rb2LiIrF6 | # generated using pymatgen
data_Rb2LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95419124
_cell_length_b 5.95419124
_cell_length_c 5.95419124
_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_Rb2LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42049800
_cell_length_b 8.42049800
_cell_length_c 8.42049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.156480872830767,
3.646182592237362,
8.93128686
],
[
1.7188269576102555,
1.215394197412454,
2.977095619999999
],
[
3.437653915220511,
2.4307883948249076,
5.95419124
],
[
0,
0,
0
],
[
1.6745706011057067,
1.1841002276174781,
5.954191239999... | [
[
5.156480872830767,
0,
2.9770956200000005
],
[
1.7188269576102555,
4.861576789649816,
2.97709562
],
[
0,
0,
5.954191239999999
]
] | [
37,
37,
3,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.561173 | 2.1225 | 0.033996 | 225 | 225 | [
"F",
"Ir",
"Li",
"Rb"
] |
mp-10712 | mp-10712 | ScRh3C | # generated using pymatgen
data_ScRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10647400
_cell_length_b 4.10647400
_cell_length_c 4.10647400
_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_ScRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10647400
_cell_length_b 4.10647400
_cell_length_c 4.10647400
_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
],
[
-1.2572450599704571e-16,
2.053237,
2.053237
],
[
2.053237,
0,
2.053237
],
[
2.053237,
2.053237,
2.5144901199409143e-16
],
[
2.053237,
2.053237,
2.0532370000000006
]
] | [
[
4.106474,
0,
2.5144901199409143e-16
],
[
-2.5144901199409143e-16,
4.106474,
2.5144901199409143e-16
],
[
0,
0,
4.106474
]
] | [
21,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.495189 | 0 | 0 | 221 | 221 | [
"Sc",
"Rh",
"C"
] |
mp-21899 | mp-21899 | UZnNi4 | # generated using pymatgen
data_UZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84034674
_cell_length_b 4.84034674
_cell_length_c 4.84034674
_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_UZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84528401
_cell_length_b 6.84528401
_cell_length_c 6.84528401
_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
],
[
1.397287746655064,
0.9880316409286672,
2.420173370000001
],
[
3.4865123854537146,
2.4653365504452087,
6.038816592823999
],
[
2.794575493310127,
0.5082434760937061,
4.840346739999999
],
[
3.4865123854537146,
2.4653365504452087,
... | [
[
4.191863239965191,
0,
2.4201733699999997
],
[
1.397287746655063,
3.9521265637146654,
2.4201733699999997
],
[
0,
0,
4.84034674
]
] | [
92,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.280643 | 0 | 0 | 216 | 216 | [
"Ni",
"U",
"Zn"
] |
mp-541885 | mp-541885 | In3Te4 | # generated using pymatgen
data_In3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07137967
_cell_length_b 14.07137967
_cell_length_c 14.07137906
_cell_angle_alpha 17.74476978
_cell_angle_beta 17.74476978
_cell_angle_gamma 17.74477026
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_In3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34057589
_cell_length_b 4.34057589
_cell_length_c 41.53927882
_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
],
[
2.722219027718179,
1.5972078310538564,
10.70404553506705
],
[
3.658485295946841,
2.146543428351432,
4.706262774620596
],
[
0.8216305343496974,
0.4820753621711002,
8.807960285229539
],
[
5.559073789315323,
3.2616758972341886,
... | [
[
4.288637929464524,
0,
0.6694646248438214
],
[
2.092066394200497,
3.743751259405289,
0.6694646248438214
],
[
0,
0,
14.07137906
]
] | [
49,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.481303 | 0 | 0.068132 | 166 | 166 | [
"In",
"Te"
] |
mp-973109 | mp-973109 | NdYIr2 | # generated using pymatgen
data_NdYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94545674
_cell_length_b 4.94545674
_cell_length_c 4.94545674
_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_NdYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99393199
_cell_length_b 6.99393199
_cell_length_c 6.99393199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.855260780104649,
2.018974259667989,
4.945456739999999
],
[
0,
0,
0
],
[
4.282891170156973,
3.028461389501984,
7.41818511
],
[
1.4276303900523244,
1.0094871298339942,
2.47272837
]
] | [
[
4.282891170156974,
0,
2.4727283699999996
],
[
1.427630390052324,
4.037948519335979,
2.4727283699999996
],
[
0,
0,
4.94545674
]
] | [
60,
39,
77,
77
] | [
1,
1,
1
] | -0.665974 | 0 | 0.075206 | 225 | 225 | [
"Nd",
"Y",
"Ir"
] |
mp-10135 | mp-10135 | YbBPd3 | # generated using pymatgen
data_YbBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28195000
_cell_length_b 4.28195000
_cell_length_c 4.28195000
_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_YbBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28195000
_cell_length_b 4.28195000
_cell_length_c 4.28195000
_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
],
[
2.140975,
2.140975,
2.1409750000000005
],
[
2.140975,
0,
2.140975
],
[
-1.3109690904022522e-16,
2.140975,
2.140975
],
[
2.140975,
2.140975,
2.6219381808045044e-16
]
] | [
[
4.28195,
0,
2.6219381808045044e-16
],
[
-2.6219381808045044e-16,
4.28195,
2.6219381808045044e-16
],
[
0,
0,
4.28195
]
] | [
70,
5,
46,
46,
46
] | [
1,
1,
1
] | -0.657842 | 0 | 0 | 221 | 221 | [
"Yb",
"B",
"Pd"
] |
mp-5971 | mp-5971 | YBPt2 | # generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35950570
_cell_length_b 5.35950570
_cell_length_c 7.99425700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35950570
_cell_length_b 5.35950570
_cell_length_c 7.99425700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6797530006765524,
7.56579675287123e-17,
5.3295046666666686
],
[
4.019629501014829,
2.3207340004671737,
2.664752333333335
],
[
1.3398765003382762,
2.3207340004671737,
7.994257000000001
],
[
4.019629501014829,
2.3207340004671737,
6.661878168581001
],
... | [
[
5.359506001353105,
0,
1.51822448614219e-15
],
[
-2.6797530006765524,
4.641468000934347,
3.281750750258497e-16
],
[
0,
0,
7.994257
]
] | [
39,
39,
39,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.001411 | 0 | 0 | 180 | 180 | [
"Y",
"B",
"Pt"
] |
mp-10960 | mp-10960 | Tb2Ti2S2O5 | # generated using pymatgen
data_Tb2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.83613164
_cell_length_b 11.83613164
_cell_length_c 11.83613164
_cell_angle_alpha 161.50064903
_cell_angle_beta 161.50064903
_cell_angle_gamma 26.27825785
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Tb2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80500800
_cell_length_b 3.80500800
_cell_length_c 23.05254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.04665448606088,
3.1285571293935304,
6.871696319363902
],
[
0.6092753270790162,
0.6256543618640388,
3.74122436627743
],
[
1.5401335523814441,
1.5815366749220756,
9.457112273222922
],
[
2.115796260758452,
2.1726748163354923,
1.1558084124184056
],
[
... | [
[
3.7555325353093414,
0,
-0.6116054770104895
],
[
-0.09960272216944453,
3.754211491257568,
-0.6116054773481814
],
[
0,
0,
11.83613164
]
] | [
65,
65,
22,
22,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.311118 | 0.7013 | 0 | 139 | 139 | [
"Tb",
"Ti",
"S",
"O"
] |
mp-12826 | mp-12826 | Sb8Te3 | # generated using pymatgen
data_Sb8Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.75575724
_cell_length_b 21.75575724
_cell_length_c 21.75575734
_cell_angle_alpha 11.54138244
_cell_angle_beta 11.54138244
_cell_angle_gamma 11.54138176
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sb8Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37496813
_cell_length_b 4.37496813
_cell_length_c 64.82588782
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1607715701273023,
0.6747347654038744,
10.269737612305777
],
[
2.366708007305004,
1.3757230218115013,
20.09256166531179
],
[
4.1402603042349595,
2.406655742595915,
2.542978961110335
],
[
5.346196741412661,
3.1076439990035416,
12.365803014116347
],
[... | [
[
4.352797110165972,
0,
0.4398916432110629
],
[
2.154171201373991,
3.7823787644074165,
0.4398916432110629
],
[
0,
0,
21.75575734
]
] | [
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52
] | [
1,
1,
1
] | -0.180585 | 0 | 0.002968 | 166 | 166 | [
"Sb",
"Te"
] |
mp-999336 | mp-999336 | NdPd | # generated using pymatgen
data_NdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79864141
_cell_length_b 5.79864141
_cell_length_c 4.67676300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.02392517
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86897000
_cell_length_b 10.93288800
_cell_length_c 4.67676300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.150439350840051,
3.50757225,
3.1038314898089414
],
[
0.4968818636990976,
1.16919075,
1.4040826797088708
],
[
2.138457253975234,
3.50757225,
0.2441848852715094
],
[
1.508863960563915,
1.16919075,
4.263729284246304
]
] | [
[
3.6473212145391476,
0,
-1.2907272404821872
],
[
7.520808507469655e-16,
4.676763,
2.863691419160387e-16
],
[
0,
0,
5.79864141
]
] | [
60,
60,
46,
46
] | [
1,
1,
1
] | -0.814072 | 0 | 0 | 63 | 63 | [
"Nd",
"Pd"
] |
mp-1077830 | mp-1077830 | Pr2GeRh3 | # generated using pymatgen
data_Pr2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23760723
_cell_length_b 5.23760723
_cell_length_c 5.23760683
_cell_angle_alpha 66.03429684
_cell_angle_beta 66.03429684
_cell_angle_gamma 66.03429906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70783981
_cell_length_b 5.70783981
_cell_length_c 12.21288046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2940697125499714,
1.7040489491964543,
3.53024393062505
],
[
3.8744923155114845,
2.877996480576989,
5.962287417100397
],
[
0,
0,
0
],
[
0,
0,
2.618803415
],
[
0.6912476966246058,
2.2910227148867217,
6.301337959431361
],
[
3.77552... | [
[
4.786066634812244,
0,
2.127462258862723
],
[
1.3824953932492117,
4.582045429773443,
2.127462258862723
],
[
0,
0,
5.23760683
]
] | [
59,
59,
32,
45,
45,
45
] | [
1,
1,
1
] | -0.764252 | 0 | 0 | 166 | 166 | [
"Ge",
"Pr",
"Rh"
] |
mp-1190479 | mp-1190479 | Na2Ni3P2(HO5)2 | # generated using pymatgen
data_Na2Ni3P2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98507992
_cell_length_b 5.74283200
_cell_length_c 7.78789051
_cell_angle_alpha 111.63562962
_cell_angle_beta 102.93212725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Na2Ni3P2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.47842654
_cell_length_b 5.74283200
_cell_length_c 4.98507992
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.93132597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
1.2671079353680224,
1.2498505527826358,
2.8469849036268235
],
[
3.1053312343784363,
4.066196696717111,
1.7078639211599904
],
[
0,
0,
0
],
[
2.0735294738059524,
3.8901664241444265,
-2.1072869940888466
],
[
2.298909695940506,
1.425880825355321,... | [
[
4.858637648753426,
0,
-1.1156442116118348
],
[
-0.4861984790069672,
5.316047249499747,
-2.1173974733907404
],
[
0,
0,
7.787890509789389
]
] | [
11,
11,
28,
28,
28,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.024609 | 3.9031 | 0.00734 | 12 | 12 | [
"H",
"Na",
"Ni",
"O",
"P"
] |
mp-1224340 | mp-1224340 | HfNbCN | # generated using pymatgen
data_HfNbCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57621277
_cell_length_b 5.57621277
_cell_length_c 5.57621299
_cell_angle_alpha 33.37231315
_cell_angle_beta 33.37231315
_cell_angle_gamma 33.37231546
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfNbCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20218592
_cell_length_b 3.20218592
_cell_length_c 15.78243845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.007792781853225614,
0.004768902279513213,
5.550215474001737
],
[
2.2180997571266285,
1.35739729241496,
3.7526186958047147
],
[
3.3497982448046013,
2.049956072996661,
5.55336997100765
],
[
1.1191389870279285,
0.684872817801317,
1.8426510518461856
]
] | [
[
3.067347814144123,
0,
0.9194409058867624
],
[
1.395872033064133,
2.7313300569949677,
0.9194409058867624
],
[
0,
0,
5.57621299
]
] | [
72,
41,
6,
7
] | [
1,
1,
1
] | -1.160868 | 0 | 0.053399 | 160 | 160 | [
"C",
"Hf",
"N",
"Nb"
] |
mp-1185434 | mp-1185434 | LiSnPt2 | # generated using pymatgen
data_LiSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49798402
_cell_length_b 4.49798402
_cell_length_c 4.49798402
_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_LiSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36111000
_cell_length_b 6.36111000
_cell_length_c 6.36111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.596912284757635,
1.8362942866987728,
4.497984019999998
],
[
0,
0,
0
],
[
3.895368427136452,
2.75444143004816,
6.746976029999999
],
[
1.2984561423788168,
0.9181471433493861,
2.248992009999999
]
] | [
[
3.8953684271364524,
0,
2.2489920099999994
],
[
1.2984561423788163,
3.6725885733975474,
2.24899201
],
[
0,
0,
4.497984019999999
]
] | [
3,
50,
78,
78
] | [
1,
1,
1
] | -0.588607 | 0 | 0.001358 | 225 | 225 | [
"Li",
"Pt",
"Sn"
] |
mp-16377 | mp-16377 | Ho(SiPt)2 | # generated using pymatgen
data_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19270400
_cell_length_b 4.19270400
_cell_length_c 9.86578300
_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_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19270400
_cell_length_b 4.19270400
_cell_length_c 9.86578300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.283645383343076e-16,
2.096352,
7.365941574545
],
[
2.096352,
0,
2.4998414254550005
],
[
-1.283645383343076e-16,
2.096352,
1.3264347927840003
],
[
2.096352,
2.096352,
4.9328915
],
[
2.096352,
0,
8.539348207216001
],
[
0,
0,
... | [
[
4.192704,
0,
2.567290766686152e-16
],
[
-2.567290766686152e-16,
4.192704,
2.567290766686152e-16
],
[
0,
0,
9.865783
]
] | [
67,
67,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.076112 | 0 | 0 | 129 | 129 | [
"Ho",
"Pt",
"Si"
] |
mp-1518084 | mp-1518084 | Sr2LaBiO6 | # generated using pymatgen
data_Sr2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05209991
_cell_length_b 6.21867757
_cell_length_c 8.67374762
_cell_angle_alpha 89.99961497
_cell_angle_beta 89.69085750
_cell_angle_gamma 89.99888675
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05209991
_cell_length_b 6.21867757
_cell_length_c 10.54966071
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.69732222
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1025377393511993,
3.4090421663979256,
2.1899527447248857
],
[
5.975376100225664,
0.29968988752255604,
2.1956021426185073
],
[
2.9495946808949753,
2.8096354022921655,
6.516490941405616
],
[
0.07675632002050999,
5.918987681167535,
6.5108415435119955
],... | [
[
6.052011815822682,
0,
0.03265427636090329
],
[
0.0001206044234931036,
6.218677568690091,
0.00004178976959840935
],
[
0,
0,
8.67374762
]
] | [
38,
38,
38,
38,
57,
57,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.806919 | 1.7341 | 0 | 14 | 14 | [
"Bi",
"La",
"O",
"Sr"
] |
mp-1091384 | mp-1091384 | NbTl3S4 | # generated using pymatgen
data_NbTl3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77220607
_cell_length_b 6.77220607
_cell_length_c 6.77220607
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NbTl3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81987000
_cell_length_b 7.81987000
_cell_length_c 7.81987000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-4.440892098500626e-16,
5.529483101339767,
-4.440892098500626e-16
],
[
1.5962242788728584,
2.7647415506698834,
4.514804046416451
],
[
4.788672836618576,
2.764741550669883,
-7.506466559448199e-10
],
[
3.192448557745717,
5.52948310... | [
[
6.384897115491435,
0,
-2.2574020243341955
],
[
-3.192448557745718,
5.529483101339767,
-2.2574020228329026
],
[
0,
0,
6.77220607
]
] | [
41,
81,
81,
81,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.901306 | 2.6754 | 0 | 217 | 217 | [
"Nb",
"S",
"Tl"
] |
mp-1232317 | mp-1232317 | K2ZnSe2 | # generated using pymatgen
data_K2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19011181
_cell_length_b 8.19011181
_cell_length_c 8.19011181
_cell_angle_alpha 132.88637997
_cell_angle_beta 128.96539840
_cell_angle_gamma 71.97706541
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54649000
_cell_length_b 7.05633200
_cell_length_c 13.25380599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.90194659715044,
1.173833161552553,
4.362336045457417
],
[
2.773679538476011,
5.054753223563322,
-1.828334596504107
],
[
4.451528484140527,
3.29284184987367,
2.020006419050128
],
[
0.22409765148592498,
2.9357445352422054,
0.5139950299031842
],
[
... | [
[
6.000933377559696,
0,
-2.616358132415076
],
[
-1.3253072419332448,
6.228586385115875,
-3.039752228631612
],
[
0,
0,
8.19011181
]
] | [
19,
19,
19,
19,
30,
30,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.231673 | 2.3515 | 0 | 72 | 72 | [
"K",
"Se",
"Zn"
] |
mp-1216979 | mp-1216979 | TiCrAgS4 | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48848600
_cell_length_b 5.93466100
_cell_length_c 6.54156847
_cell_angle_alpha 88.53081740
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93466100
_cell_length_b 3.48848600
_cell_length_c 6.54156847
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.46918260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7442429999999998,
2.9663550198956328,
3.1947040656374703
],
[
0,
0,
3.2707842349999994
],
[
0,
0,
0
],
[
-2.436476826793588e-16,
3.9790686236880024,
4.568089539782563
],
[
1.744243,
0.9929932756201033,
4.626457221922064
],
[
1.7... | [
[
3.488486,
0,
2.1360816068851767e-16
],
[
-3.63273718024987e-16,
5.9327100397912655,
-0.1521603387250582
],
[
0,
0,
6.54156847
]
] | [
22,
24,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.098819 | 0 | 0.011165 | 10 | 10 | [
"Ag",
"Cr",
"S",
"Ti"
] |
mp-1218365 | mp-1218365 | SrCr2BiO6 | # generated using pymatgen
data_SrCr2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61355313
_cell_length_b 5.61355313
_cell_length_c 5.61355282
_cell_angle_alpha 59.42497012
_cell_angle_beta 59.42497012
_cell_angle_gamma 59.42496954
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrCr2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56469195
_cell_length_b 5.56469195
_cell_length_c 13.80979397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.5444313008285089,
1.087376260189368,
2.9072470333478777
],
[
3.184211749754866,
2.241884285977673,
5.647413827444498
],
[
6.433236879357457,
4.529401246293947,
5.567702398976641
],
[
4.605601676675627,
3.24263172108651,
8.770266166140395
],
[
1... | [
[
4.833065983824668,
0,
2.7581278184757663
],
[
1.6295304712280934,
4.55007222440944,
2.7581278184757667
],
[
0,
0,
5.61355282
]
] | [
38,
24,
24,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292707 | 0.1084 | 0.049942 | 146 | 146 | [
"Bi",
"Cr",
"O",
"Sr"
] |
mp-1111327 | mp-1111327 | K3TbCl6 | # generated using pymatgen
data_K3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95211296
_cell_length_b 7.95211296
_cell_length_c 7.95211296
_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_K3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24598600
_cell_length_b 11.24598600
_cell_length_c 11.24598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.295577279041156,
1.6232182607477657,
3.9760564799999996
],
[
6.886731837123467,
4.869654782243295,
11.92816944
],
[
4.591154558082311,
3.24643652149553,
7.95211296
],
[
0,
0,
0
],
[
3.3743562743991977,
4.9672491569524935,
5.844556510098... | [
[
6.8867318371234685,
0,
3.9760564799999996
],
[
2.2955772790411544,
6.49287304299106,
3.976056480000001
],
[
0,
0,
7.95211296
]
] | [
19,
19,
19,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.423224 | 4.6741 | 0.065657 | 225 | 225 | [
"Cl",
"K",
"Tb"
] |
mp-753463 | mp-753463 | LiV2O2F3 | # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36727082
_cell_length_b 5.36727082
_cell_length_c 10.14719125
_cell_angle_alpha 89.85963064
_cell_angle_beta 89.85963064
_cell_angle_gamma 43.28391352
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97782800
_cell_length_b 3.95895600
_cell_length_c 10.14719125
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.15101493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9794780000919348,
3.6776549814830424,
0.5584837904219443
],
[
-3.960038491905481e-17,
1.3112416899446953,
9.601856763465628
],
[
1.9794780000919343,
3.6131585253148244,
4.531720504322536
],
[
1.979478000091935,
3.102046061327054,
7.562343956448005
],... | [
[
3.9589560001838704,
0,
2.4241613967951925e-16
],
[
-1.9794780000919352,
4.988896671427739,
0.013149303887572602
],
[
0,
0,
10.14719125
]
] | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.878383 | 1.3618 | 0.062589 | 12 | 12 | [
"F",
"Li",
"O",
"V"
] |
mp-510062 | mp-510062 | CsSmCdSe3 | # generated using pymatgen
data_CsSmCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47050667
_cell_length_b 8.47050667
_cell_length_c 11.38591900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.15336735
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsSmCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36275200
_cell_length_b 16.36961600
_cell_length_c 11.38591900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.181376000145045,
3.9802230214225274,
2.84647975
],
[
-9.937453770584e-16,
4.204584978311229,
8.539439250000001
],
[
0,
0,
0
],
[
0,
0,
5.6929595
],
[
-1.0296211732026855e-15,
7.523688318363263,
2.84647975
],
[
2.181376000145046,... | [
[
4.362752000290092,
0,
1.2358670579217523e-15
],
[
-2.1813760001450477,
8.184807999733756,
5.186689440285904e-16
],
[
0,
0,
11.385919
]
] | [
55,
55,
62,
62,
48,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.595091 | 2.0215 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Se",
"Sm"
] |
mp-861869 | mp-861869 | CaLuRh2 | # generated using pymatgen
data_CaLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78432267
_cell_length_b 4.78432267
_cell_length_c 4.78432267
_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_CaLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76605401
_cell_length_b 6.76605401
_cell_length_c 6.76605401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7622299814145297,
1.9531915510550064,
4.784322670000002
],
[
0,
0,
0
],
[
1.3811149907072653,
0.9765957755275041,
2.3921613350000017
],
[
4.143344972121794,
2.929787326582508,
7.176484005000001
]
] | [
[
4.143344972121794,
0,
2.3921613350000004
],
[
1.3811149907072646,
3.9063831021100093,
2.3921613350000004
],
[
0,
0,
4.78432267
]
] | [
20,
71,
45,
45
] | [
1,
1,
1
] | -0.672557 | 0 | 0.017422 | 225 | 225 | [
"Ca",
"Lu",
"Rh"
] |
mp-759035 | mp-759035 | LiVF5 | # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78199400
_cell_length_b 6.78199400
_cell_length_c 4.59956000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78199400
_cell_length_b 6.78199400
_cell_length_c 4.59956000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.29978,
0,
1.4082091078715502e-16
],
[
2.29978,
3.390997,
3.3909970000000005
],
[
2.85474911092,
3.390997,
3.8244164915126037e-16
],
[
1.74481088908,
9.701984115025952e-33,
3.390997
],
[
1.1069071117999998,
3.390997,
2.7541719366937946e-... | [
[
4.59956,
0,
2.8164182157431003e-16
],
[
-4.1527736219682773e-16,
6.781994,
4.1527736219682773e-16
],
[
0,
0,
6.781994
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.029466 | 1.9903 | 0.071014 | 85 | 85 | [
"F",
"Li",
"V"
] |
mp-7024 | mp-7024 | Tb2C3 | # generated using pymatgen
data_Tb2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17817800
_cell_length_b 7.17817800
_cell_length_c 7.17817800
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28864600
_cell_length_b 8.28864600
_cell_length_c 8.28864600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.3488334744811112,
2.336248108233035,
4.5428582961005635
],
[
-1.69191278044955,
2.930478897064106,
-0.4685818886707848
],
[
4.069984172835976,
2.751758607320859e-16,
-1.4389567043259885
],
[
1.3488334744811112,
3.524709685895177,
0.9537692961005639
]... | [
[
6.767651121798199,
0,
-2.3927260010608604
],
[
-3.3838255608991004,
5.860957794128212,
-2.3927259994695698
],
[
0,
0,
7.178178
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.256508 | 0 | 0.021899 | 220 | 220 | [
"C",
"Tb"
] |
mp-1208621 | mp-1208621 | SrGa4Au3 | # generated using pymatgen
data_SrGa4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43658700
_cell_length_b 4.43658700
_cell_length_c 8.75841600
_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_SrGa4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43658700
_cell_length_b 4.43658700
_cell_length_c 8.75841600
_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,
4.379208
],
[
-1.3583130171721896e-16,
2.2182935,
1.52032964136
],
[
-1.3583130171721896e-16,
2.2182935,
7.23808635864
],
[
2.2182935,
0,
1.52032964136
],
[
2.2182935,
0,
7.23808635864
],
[
2.2182935,
2.2182935,
2.98... | [
[
4.436587,
0,
2.716626034344379e-16
],
[
-2.716626034344379e-16,
4.436587,
2.716626034344379e-16
],
[
0,
0,
8.758416
]
] | [
38,
31,
31,
31,
31,
79,
79,
79
] | [
1,
1,
1
] | -0.464023 | 0 | 0.00154 | 123 | 123 | [
"Au",
"Ga",
"Sr"
] |
mp-1113543 | mp-1113543 | Cs2AgAsCl6 | # generated using pymatgen
data_Cs2AgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47855648
_cell_length_b 7.47855648
_cell_length_c 7.47855648
_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_Cs2AgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57627600
_cell_length_b 10.57627600
_cell_length_c 10.57627600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1588732984389103,
1.526553949048723,
3.739278240000001
],
[
6.47661989531673,
4.579661847146167,
11.217834719999999
],
[
4.31774659687782,
3.0531078980974447,
7.47855648
],
[
0,
0,
0
],
[
3.193154953748217,
4.643520651942773,
5.53070661... | [
[
6.476619895316731,
0,
3.7392782399999995
],
[
2.1588732984389085,
6.106215796194889,
3.7392782400000004
],
[
0,
0,
7.478556479999999
]
] | [
55,
55,
47,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.565782 | 1.606 | 0.008312 | 225 | 225 | [
"Ag",
"As",
"Cl",
"Cs"
] |
mp-1103538 | mp-1103538 | Tb3Ga8Ag3 | # generated using pymatgen
data_Tb3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40635200
_cell_length_b 8.35661727
_cell_length_c 8.35661727
_cell_angle_alpha 69.88582634
_cell_angle_beta 74.71356987
_cell_angle_gamma 74.71356987
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40635200
_cell_length_b 9.57267200
_cell_length_c 12.97228600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8744976853466984,
3.851261238920055,
6.1960509752754
],
[
2.062008787913293,
6.125392487889958,
9.168778445748679
],
[
3.686986582780104,
1.5771299899501516,
3.2233235048021207
],
[
2.0623581730268046,
2.7866108795105173,
9.167490603526868
],
[
... | [
[
4.250454767487642,
0,
1.1617109009756166
],
[
1.498540603205755,
7.70252247784011,
2.873773779575183
],
[
0,
0,
8.35661727
]
] | [
65,
65,
65,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47
] | [
1,
1,
1
] | -0.466369 | 0 | 0 | 71 | 71 | [
"Ag",
"Ga",
"Tb"
] |
mp-982559 | mp-982559 | HoAlAu2 | # generated using pymatgen
data_HoAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81841794
_cell_length_b 4.81841794
_cell_length_c 4.81841794
_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_HoAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81427200
_cell_length_b 6.81427200
_cell_length_c 6.81427200
_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
],
[
2.7819148947271213,
1.9671108867454092,
4.81841794
],
[
1.3909574473635609,
0.9835554433727037,
2.40920897
],
[
4.172872342090683,
2.950666330118113,
7.22762691
]
] | [
[
4.172872342090683,
0,
2.4092089700000003
],
[
1.390957447363561,
3.9342217734908167,
2.4092089700000003
],
[
0,
0,
4.81841794
]
] | [
67,
13,
79,
79
] | [
1,
1,
1
] | -0.71713 | 0 | 0.023949 | 225 | 225 | [
"Al",
"Au",
"Ho"
] |
mp-889 | mp-889 | Cr3B4 | # generated using pymatgen
data_Cr3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84325162
_cell_length_b 6.84325162
_cell_length_c 6.84325162
_cell_angle_alpha 155.37464345
_cell_angle_beta 155.16683809
_cell_angle_gamma 35.25548041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91860000
_cell_length_b 2.94284400
_cell_length_c 13.04384200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7829623844723207,
2.3367680975463276,
3.58717596843613
],
[
1.9303935692476197,
0.5339226411879215,
2.0009298721498
],
[
1.3566779768599702,
1.4353453693671248,
-0.6275728897070347
],
[
0.18010714149602203,
0.19055070985570216,
0.825168645518772
],
... | [
[
2.8514675641185887,
0,
-0.6223814666040757
],
[
-0.13811161039864814,
2.8706907387342495,
-0.632764312809994
],
[
0,
0,
6.84325162
]
] | [
24,
24,
24,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.460271 | 0 | 0.016219 | 71 | 71 | [
"Cr",
"B"
] |
mp-16291 | mp-16291 | NaZr2PdF11 | # generated using pymatgen
data_NaZr2PdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86043119
_cell_length_b 5.86043119
_cell_length_c 7.96573276
_cell_angle_alpha 69.50409662
_cell_angle_beta 69.50409662
_cell_angle_gamma 73.05323098
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaZr2PdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41865601
_cell_length_b 6.97621201
_cell_length_c 7.96573276
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.83146044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.2708313548005656,
2.691584021423241,
3.898051278175521
],
[
3.2752434091914973,
2.695214723777507,
8.1716290266292
],
[
0,
0,
3.98286638
],
[
1.9244140105523253,
4.203082041735355,
4.399426077255882
],
[
2.051172202... | [
[
5.489449641821815,
0,
2.0519737724023606
],
[
1.0566251221702483,
5.386798745200748,
2.0519737724023606
],
[
0,
0,
7.96573276
]
] | [
11,
40,
40,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.38777 | 1.366 | 0 | 12 | 12 | [
"F",
"Na",
"Pd",
"Zr"
] |
mp-1103578 | mp-1103578 | NdGaCo | # generated using pymatgen
data_NdGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32435600
_cell_length_b 7.05811100
_cell_length_c 7.47116900
_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_NdGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32435600
_cell_length_b 7.05811100
_cell_length_c 7.47116900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.081089,
0.146462861361,
6.056383611146
],
[
1.0810889999999997,
3.675518361361,
5.150369888854001
],
[
3.2432669999999995,
6.911648138639,
1.4147853888540005
],
[
3.243267,
3.382592638639,
2.3207991111460005
],
[
1.081089,
1.172458108765000... | [
[
4.324356,
0,
2.6479043668868257e-16
],
[
-4.3218465220883623e-16,
7.058111,
4.3218465220883623e-16
],
[
0,
0,
7.471169
]
] | [
60,
60,
60,
60,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.382333 | 0 | 0.018276 | 62 | 62 | [
"Co",
"Ga",
"Nd"
] |
mp-27981 | mp-27981 | PuClO | # generated using pymatgen
data_PuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99213400
_cell_length_b 3.99213400
_cell_length_c 6.86926000
_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_PuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99213400
_cell_length_b 3.99213400
_cell_length_c 6.86926000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.996067,
0,
5.6927274935000005
],
[
-1.22223853121683e-16,
1.996067,
1.1765325065
],
[
-1.22223853121683e-16,
1.996067,
4.33955883536
],
[
1.996067,
0,
2.52970116464
],
[
0,
0,
0
],
[
1.9960669999999998,
1.996067,
2.44447... | [
[
3.992134,
0,
2.44447706243366e-16
],
[
-2.44447706243366e-16,
3.992134,
2.44447706243366e-16
],
[
0,
0,
6.86926
]
] | [
94,
94,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.083808 | 0 | 0 | 129 | 129 | [
"Cl",
"O",
"Pu"
] |
mp-4426 | mp-4426 | Li4SeO5 | # generated using pymatgen
data_Li4SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29568607
_cell_length_b 5.29568607
_cell_length_c 7.95303310
_cell_angle_alpha 83.25207535
_cell_angle_beta 83.25207535
_cell_angle_gamma 66.85741590
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83926201
_cell_length_b 5.83477600
_cell_length_c 7.95303310
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.09370439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9158608306292575,
1.7577771576768813,
3.0612559099099075
],
[
5.306407641202626,
4.6851256794060205,
2.159761977910747
],
[
2.3213325093952397,
2.7570420135860143,
7.994649388170503
],
[
3.843534652476644,
3.7719534552750633,
5.17940159965015
],
[
... | [
[
5.25900133647375,
0,
0.6222506689103264
],
[
2.022207045281663,
4.854665150455373,
0.6222506689103264
],
[
0,
0,
7.9530331
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.950934 | 2.4751 | 0 | 15 | 15 | [
"Li",
"O",
"Se"
] |
mp-559798 | mp-559798 | NiF2 | # generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70126500
_cell_length_b 4.70126500
_cell_length_c 3.12090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70126500
_cell_length_b 4.70126500
_cell_length_c 3.12090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
1.5604514999999997,
2.3506325,
2.3506325
],
[
0,
0,
0
],
[
3.120903,
3.2721791665649995,
3.272179166565
],
[
1.5604514999999999,
0.9215466665650001,
3.7797183334350004
],
[
-8.750626958115002e-17,
1.429085833435,
1.429085833435
],
[
... | [
[
3.120903,
0,
1.911001934699686e-16
],
[
-2.878694567096741e-16,
4.701265,
2.878694567096741e-16
],
[
0,
0,
4.701265
]
] | [
28,
28,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.319349 | 4.9116 | 0 | 136 | 136 | [
"Ni",
"F"
] |
mp-1217475 | mp-1217475 | TbThRe4 | # generated using pymatgen
data_TbThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42783525
_cell_length_b 5.42783525
_cell_length_c 9.16348100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999088
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42783525
_cell_length_b 5.42783525
_cell_length_c 9.16348100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.912486631629688e-16,
3.1337619987093643,
5.1485109633310016
],
[
2.713917999110149,
1.566880999354682,
4.014970036669002
],
[
2.713917999110149,
1.566880999354682,
0.5582484260010022
],
[
3.912486631629688e-16,
3.1337619987093643,
8.605232573999002
]... | [
[
5.427835998220297,
0,
1.537580798898552e-15
],
[
-2.713917999110147,
4.700642998064046,
3.323590532605837e-16
],
[
0,
0,
9.163481
]
] | [
65,
65,
90,
90,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.137257 | 0 | 0.008812 | 164 | 164 | [
"Re",
"Tb",
"Th"
] |
mp-1176437 | mp-1176437 | MnF3 | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32107900
_cell_length_b 5.58565300
_cell_length_c 7.54186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32107900
_cell_length_b 5.58565300
_cell_length_c 7.54186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
-1.7101130168994527e-16,
2.7928265,
1.7101130168994527e-16
],
[
-1.7101130168994527e-16,
2.7928265,
3.7709315
],
[
2.6605395,
0,
1.62911059134005e-16
],
[
2.6605395,
0,
3.7709315
],
[
0.4481785209329998,
2.858647834952,
1.8854657500000003... | [
[
5.321079,
0,
3.2582211826801e-16
],
[
-3.4202260337989053e-16,
5.585653,
3.4202260337989053e-16
],
[
0,
0,
7.541863
]
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.764718 | 0 | 0.001887 | 62 | 62 | [
"F",
"Mn"
] |
mp-1211301 | mp-1211301 | KSm(CO3)2 | # generated using pymatgen
data_KSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53724015
_cell_length_b 6.53724015
_cell_length_c 7.11083762
_cell_angle_alpha 76.04551490
_cell_angle_beta 76.04551490
_cell_angle_gamma 96.41363326
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71340600
_cell_length_b 9.74774800
_cell_length_c 7.11083762
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.21370236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7003618655458306,
3.869880337464641,
3.7566660122113524
],
[
3.4997707409272603,
2.3704027212791066,
0.2012472022113525
],
[
5.616526777326271,
0.6064743896301287,
3.7566660122113524
],
[
-0.41639417085318065,
5.633808669113619,
0.20124720221135253
]... | [
[
6.344310498545195,
0,
-1.5764622027886475
],
[
-1.1441778920721035,
6.2402830587437474,
-1.5764622027886475
],
[
0,
0,
7.11083762
]
] | [
19,
19,
62,
62,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563301 | 4.3638 | 0 | 15 | 15 | [
"C",
"K",
"O",
"Sm"
] |
mp-779451 | mp-779451 | Fe2OF3 | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88297688
_cell_length_b 4.88297688
_cell_length_c 6.16995100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.77147112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79799800
_cell_length_b 7.01149600
_cell_length_c 6.16995100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.587460815736822,
4.731534660949503,
1.5424877500000007
],
[
0.1445682190415129,
0.14910853013069103,
4.62746325
],
[
2.366014517389168,
2.440321595540097,
6.169951
],
[
2.366014517389168,
2.440321595540097,
3.0849755000000005
],
[
1.57038535156... | [
[
4.88297688,
0,
2.989961003201265e-16
],
[
-0.1509478452216645,
4.880643191080195,
2.989961003201265e-16
],
[
0,
0,
6.169951
]
] | [
26,
26,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.302194 | 0 | 0.054445 | 63 | 63 | [
"F",
"Fe",
"O"
] |
mp-877 | mp-877 | Er2In | # generated using pymatgen
data_Er2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35167568
_cell_length_b 5.35167568
_cell_length_c 6.67716700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999605
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35167568
_cell_length_b 5.35167568
_cell_length_c 6.67716700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6758379997588335,
1.5448956664861835,
1.669291750000001
],
[
3.940671493001381e-16,
3.0897913329723674,
5.0078752500000006
],
[
0,
0,
3.3385835
],
[
0,
0,
0
],
[
3.940671493001381e-16,
3.0897913329723674,
1.6692917500000006
],
[
... | [
[
5.351675999517667,
0,
1.5160064271438236e-15
],
[
-2.675837999758833,
4.634686999458551,
3.276956245793367e-16
],
[
0,
0,
6.677167
]
] | [
68,
68,
68,
68,
49,
49
] | [
1,
1,
1
] | -0.342783 | 0 | 0 | 194 | 194 | [
"Er",
"In"
] |
mp-2714 | mp-2714 | Pr2Au | # generated using pymatgen
data_Pr2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15280700
_cell_length_b 7.40620500
_cell_length_c 9.42382600
_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_Pr2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15280700
_cell_length_b 7.40620500
_cell_length_c 9.42382600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.2882017499999998,
3.65128868982,
1.6443257034360004
],
[
3.86460525,
3.75491631018,
7.7795002965640005
],
[
1.2882017499999996,
7.35439118982,
3.067587296564001
],
[
3.8646052500000003,
0.051813810179999996,
6.356238703436
],
[
3.86460525,
... | [
[
5.152807,
0,
3.155184299587038e-16
],
[
-4.534992623539561e-16,
7.406205,
4.534992623539561e-16
],
[
0,
0,
9.423826
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.537832 | 0 | 0 | 62 | 62 | [
"Au",
"Pr"
] |
mp-1224715 | mp-1224715 | Fe2(PdAu)3 | # generated using pymatgen
data_Fe2(PdAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98469100
_cell_length_b 3.98856300
_cell_length_c 7.78319300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Fe2(PdAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98469100
_cell_length_b 3.98856300
_cell_length_c 7.78319300
_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,
5.770412591042
],
[
0,
0,
2.012780408958
],
[
1.9923455,
0,
3.8915965
],
[
-1.2211452277868913e-16,
1.9942815,
1.2211452277868913e-16
],
[
-1.2211452277868913e-16,
1.9942815,
3.8915965
],
[
1.9923454999999999,
1.9942815,... | [
[
3.984691,
0,
2.439919539370633e-16
],
[
-2.4422904555737825e-16,
3.988563,
2.4422904555737825e-16
],
[
0,
0,
7.783193
]
] | [
26,
26,
46,
46,
46,
79,
79,
79
] | [
1,
1,
1
] | -0.001351 | 0 | 0.074146 | 47 | 47 | [
"Au",
"Fe",
"Pd"
] |
mp-8094 | mp-8094 | Ba2Hg | # generated using pymatgen
data_Ba2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20635661
_cell_length_b 8.20635661
_cell_length_c 8.20635661
_cell_angle_alpha 149.85614067
_cell_angle_beta 149.85614067
_cell_angle_gamma 43.15261362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26782200
_cell_length_b 4.26782200
_cell_length_c 15.26265200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4122745585604897,
1.5186913334904864,
5.244336372085521
],
[
2.4098797716789697,
2.591467432319484,
0.7424841535489256
],
[
0,
0,
0
]
] | [
[
4.121009525245184,
0,
-1.1097680423145402
],
[
-0.29885519500572455,
4.110158765809969,
-1.1097680420510139
],
[
0,
0,
8.20635661
]
] | [
56,
56,
80
] | [
1,
1,
1
] | -0.383994 | 0 | 0 | 139 | 139 | [
"Ba",
"Hg"
] |
mp-1218626 | mp-1218626 | Sr4Fe2MoWO12 | # generated using pymatgen
data_Sr4Fe2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63622700
_cell_length_b 5.68271420
_cell_length_c 9.83466133
_cell_angle_alpha 89.21588698
_cell_angle_beta 106.58146921
_cell_angle_gamma 119.51227600
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr4Fe2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63622700
_cell_length_b 5.68271420
_cell_length_c 9.83466133
_cell_angle_alpha 89.21588698
_cell_angle_beta 106.58146921
_cell_angle_gamma 119.51227600
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
5.157780574635533,
1.825641902712378,
7.290083821109977
],
[
6.563762750343133,
4.275872906458737,
2.6203509314893996
],
[
1.735749916261696,
0.611939442674425,
8.900535417819821
],
[
3.141732091969296,
3.062170446420784,
4.230802528199243
],
[
2... | [
[
5.401844064051886,
0,
1.6084574918835755
],
[
2.897668602552943,
4.887812349133162,
0.07776752742564605
],
[
0,
0,
9.83466133
]
] | [
38,
38,
38,
38,
26,
26,
42,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.579183 | 1.0628 | 0.019207 | 2 | 2 | [
"Fe",
"Mo",
"O",
"Sr",
"W"
] |
mp-1187578 | mp-1187578 | YbNbO3 | # generated using pymatgen
data_YbNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01941000
_cell_length_b 4.01941000
_cell_length_c 4.01941000
_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_YbNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01941000
_cell_length_b 4.01941000
_cell_length_c 4.01941000
_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
],
[
2.009705,
2.009705,
2.0097050000000003
],
[
2.009705,
2.009705,
2.4611787954804313e-16
],
[
2.009705,
0,
2.009705
],
[
-1.2305893977402156e-16,
2.009705,
2.009705
]
] | [
[
4.01941,
0,
2.4611787954804313e-16
],
[
-2.4611787954804313e-16,
4.01941,
2.4611787954804313e-16
],
[
0,
0,
4.01941
]
] | [
70,
41,
8,
8,
8
] | [
1,
1,
1
] | -3.172027 | 0 | 0.018435 | 221 | 221 | [
"Nb",
"O",
"Yb"
] |
mp-1188577 | mp-1188577 | TmGe2Pt | # generated using pymatgen
data_TmGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33556500
_cell_length_b 8.76915400
_cell_length_c 9.49433578
_cell_angle_alpha 117.50395029
_cell_angle_beta 103.19840800
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33556500
_cell_length_b 8.76915400
_cell_length_c 16.27496400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9707714395430647,
2.0343285787288754,
-2.057080635907354
],
[
-0.6994547005734354,
5.6855268348423476,
-2.9825130909552833
],
[
0.18947631132297857,
5.427675944173656,
0.8079382409843234
],
[
3.0818404276466507,
2.292179469397568,
3.6468038120609028
... | [
[
4.221042123023577,
0,
-0.9899127561990575
],
[
-0.9497253840539476,
7.7198554135712225,
-4.04968097066358
],
[
0,
0,
9.494335779907864
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.821419 | 0 | 0.024397 | 71 | 71 | [
"Ge",
"Pt",
"Tm"
] |
mp-1095377 | mp-1095377 | ErSnPd | # generated using pymatgen
data_ErSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65679200
_cell_length_b 7.05123500
_cell_length_c 8.00551700
_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_ErSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65679200
_cell_length_b 7.05123500
_cell_length_c 8.00551700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1641979999999998,
3.567466579725,
6.2587211961169995
],
[
1.164198,
0.041849079725,
5.7495543038829995
],
[
3.4925940000000004,
3.483768420275,
1.7467958038830003
],
[
3.492594,
7.009385920275,
2.2559626961170007
],
[
1.1641979999999998,
4.... | [
[
4.656792,
0,
2.8514627085475006e-16
],
[
-4.3176361863928937e-16,
7.051235,
4.3176361863928937e-16
],
[
0,
0,
8.005517
]
] | [
68,
68,
68,
68,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.897158 | 0 | 0.034869 | 62 | 62 | [
"Er",
"Pd",
"Sn"
] |
mp-1229211 | mp-1229211 | Cs(NbS2)2 | # generated using pymatgen
data_Cs(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48084024
_cell_length_b 5.85283543
_cell_length_c 17.53061300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.96344381
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48084024
_cell_length_b 5.85283543
_cell_length_c 17.53061300
_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,
8.7653065
],
[
1.7422872501038213,
2.9264171193613184,
2.857614008386257e-16
],
[
0.0008806558052537305,
0.00546069434472822,
13.147907158160999
],
[
1.7431679059090752,
2.9318778137060466,
13.148012341839
],
[
3.4836938444023886,
5.847... | [
[
3.48084024,
0,
2.1313999291296523e-16
],
[
0.003734260207642591,
5.852834238722637,
3.5838280876428613e-16
],
[
0,
0,
17.530613
]
] | [
55,
55,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.488699 | 0 | 0 | 58 | 58 | [
"Cs",
"Nb",
"S"
] |
mp-981933 | mp-981933 | NaPd2Pb | # generated using pymatgen
data_NaPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75402031
_cell_length_b 4.75402031
_cell_length_c 4.75402031
_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_NaPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72320000
_cell_length_b 6.72320000
_cell_length_c 6.72320000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7447349057114474,
1.9408206643879848,
4.754020309999999
],
[
4.117102358567171,
2.9112309965819763,
7.131030464999999
],
[
1.3723674528557237,
0.970410332193992,
2.377010154999999
],
[
0,
0,
0
]
] | [
[
4.1171023585671715,
0,
2.3770101550000002
],
[
1.372367452855723,
3.881641328775968,
2.3770101550000002
],
[
0,
0,
4.754020309999999
]
] | [
11,
46,
46,
82
] | [
1,
1,
1
] | -0.233844 | 0 | 0.013356 | 225 | 225 | [
"Na",
"Pd",
"Pb"
] |
mp-1039594 | mp-1039594 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71401147
_cell_length_b 6.71401147
_cell_length_c 7.65289500
_cell_angle_alpha 76.16426747
_cell_angle_beta 76.16426747
_cell_angle_gamma 27.30774492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04854000
_cell_length_b 3.16976400
_cell_length_c 7.65289500
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.24648303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6515412260620432e-16,
4.222586421693066,
3.941868706563398
],
[
1.5848820007568387,
5.32685536218345,
1.6478701970932783
],
[
-2.2924348779589947e-16,
3.802394339427509,
-0.42678767491011194
],
[
-3.679046320999693e-16,
0.1991435265878121,
-0.042512155... | [
[
3.169764001513678,
0,
1.940920669253116e-16
],
[
-1.5848820007568394,
6.323622716493446,
-1.6055823873026969
],
[
0,
0,
7.652895
]
] | [
58,
58,
58,
12,
12,
12
] | [
1,
1,
1
] | 0.031908 | 0 | 0.050713 | 8 | 8 | [
"Ce",
"Mg"
] |
mp-1216345 | mp-1216345 | UAlAu | # generated using pymatgen
data_UAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63557069
_cell_length_b 5.63557069
_cell_length_c 5.63557069
_cell_angle_alpha 129.07455048
_cell_angle_beta 120.45449322
_cell_angle_gamma 82.11501875
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84573200
_cell_length_b 5.59681200
_cell_length_c 8.49901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
1.18881836075043,
3.5275450680743163,
2.496588188133078
],
[
1.8628517175228294,
1.146774090856224,
-1.7234729730366256
],
[
-0.16589060798316835,
3.096582190259238,
-0.3483799937092534
],
[
3.217560686256428,
1.5777369686713019,
1.1214952088057062
],
... | [
[
4.375042659453239,
0,
-2.083295541598429
],
[
-1.3233725811799795,
4.67431915893054,
-2.7791599333051185
],
[
0,
0,
5.63557069
]
] | [
92,
92,
13,
13,
79,
79
] | [
1,
1,
1
] | -0.310886 | 0 | 0 | 71 | 71 | [
"Al",
"Au",
"U"
] |
mp-865578 | mp-865578 | LiNd2Ga | # generated using pymatgen
data_LiNd2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26144014
_cell_length_b 5.26144014
_cell_length_c 5.26144014
_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_LiNd2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44080000
_cell_length_b 7.44080000
_cell_length_c 7.44080000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.556540821731153,
3.221960913799422,
7.89216021
],
[
1.5188469405770508,
1.0739869712664736,
2.63072007
],
[
3.037693881154102,
2.147973942532948,
5.2614401399999995
]
] | [
[
4.556540821731154,
0,
2.6307200699999997
],
[
1.51884694057705,
4.295947885065896,
2.63072007
],
[
0,
0,
5.2614401399999995
]
] | [
3,
60,
60,
31
] | [
1,
1,
1
] | -0.295275 | 0 | 0.003741 | 225 | 225 | [
"Li",
"Nd",
"Ga"
] |
mp-1226926 | mp-1226926 | Ce(Co5Mo)2 | # generated using pymatgen
data_Ce(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66477200
_cell_length_b 6.42954650
_cell_length_c 6.42954650
_cell_angle_alpha 97.44023877
_cell_angle_beta 111.26982962
_cell_angle_gamma 68.73017038
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66477200
_cell_length_b 8.46310800
_cell_length_c 8.48363000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.886544620595813,
4.733670692232768,
2.875090700525519
],
[
2.6287195006226307,
1.2578928073581066,
6.106271638695761
],
[
4.821080527988781,
4.673431512807881,
6.903942095499527
],
[
1.694183593229662,
1.3181319867829935,
2... | [
[
4.347018816909652,
0,
1.6921953839369146
],
[
2.1682453043087913,
5.9915634995908755,
0.8596204548377567
],
[
0,
0,
6.429546500446609
]
] | [
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42
] | [
1,
1,
1
] | -0.026806 | 0 | 0.065002 | 71 | 71 | [
"Ce",
"Co",
"Mo"
] |
mp-1228131 | mp-1228131 | Ba4Nb2WO12 | # generated using pymatgen
data_Ba4Nb2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12285077
_cell_length_b 10.12285077
_cell_length_c 10.12285031
_cell_angle_alpha 33.72222992
_cell_angle_beta 33.72222992
_cell_angle_gamma 33.72223174
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba4Nb2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87232178
_cell_length_b 5.87232178
_cell_length_c 28.61461960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.362788129998219,
1.4477723874637536,
2.326980915795425
],
[
5.817363613992702,
3.564525444006413,
11.174529097276801
],
[
1.1059080412985234,
0.6776329646058167,
6.473976954617778
],
[
7.07166144737555,
4.333082618376791,
7.03605304589516
],
[
... | [
[
5.619874430970662,
0,
1.7032826790695523
],
[
2.5518196096881773,
5.007115466961861,
1.7032826790695523
],
[
0,
0,
10.12285031
]
] | [
56,
56,
56,
56,
41,
41,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.103404 | 2.7513 | 0 | 160 | 160 | [
"Ba",
"Nb",
"O",
"W"
] |
mp-1222653 | mp-1222653 | Li2MgAg | # generated using pymatgen
data_Li2MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66650170
_cell_length_b 4.66650170
_cell_length_c 4.66650170
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59942999
_cell_length_b 6.59942999
_cell_length_c 6.59942999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6942060126688467,
1.9050913414717106,
4.666501700000001
],
[
4.04130901900327,
2.857637012207566,
6.999752550000002
],
[
1.3471030063344243,
0.9525456707358553,
2.3332508500000015
],
[
0,
0,
0
]
] | [
[
4.04130901900327,
0,
2.333250850000001
],
[
1.3471030063344231,
3.810182682943421,
2.3332508500000007
],
[
0,
0,
4.6665017
]
] | [
3,
3,
12,
47
] | [
1,
1,
1
] | -0.184214 | 0 | 0.002157 | 216 | 216 | [
"Ag",
"Li",
"Mg"
] |
mp-1025402 | mp-1025402 | SrCu | # generated using pymatgen
data_SrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376762
_cell_length_b 4.34376762
_cell_length_c 15.35803200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376762
_cell_length_b 4.34376762
_cell_length_c 15.35803200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1718839987610687,
1.2539376660250035,
9.518124973968
],
[
5.793969749341383e-16,
2.507875332050008,
5.839907026032001
],
[
5.793969749341383e-16,
2.507875332050008,
1.8391089739679987
],
[
2.1718839987610687,
1.2539376660250035,
13.518923026032
],
... | [
[
4.343767997522136,
0,
1.2304893276160067e-15
],
[
-2.171883998761067,
3.7618129980750115,
2.6597905560364584e-16
],
[
0,
0,
15.358032
]
] | [
38,
38,
38,
38,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.105598 | 0 | 0 | 194 | 194 | [
"Cu",
"Sr"
] |
mp-35899 | mp-35899 | LiMoO2 | # generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18054000
_cell_length_b 5.08430600
_cell_length_c 5.26442500
_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_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18054000
_cell_length_b 5.08430600
_cell_length_c 5.26442500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5566197671964207e-16,
2.542153,
1.5566197671964207e-16
],
[
1.59027,
0,
2.6322125
],
[
-1.5566197671964207e-16,
2.542153,
2.6322125
],
[
1.59027,
0,
9.737595326400308e-17
],
[
-2.579845091725781e-16,
4.213206768714,
1.2139342896000003
... | [
[
3.18054,
0,
1.9475190652800616e-16
],
[
-3.1132395343928413e-16,
5.084306,
3.1132395343928413e-16
],
[
0,
0,
5.264425
]
] | [
3,
3,
42,
42,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.936269 | 0 | 0.062493 | 58 | 58 | [
"Li",
"Mo",
"O"
] |
mp-1188838 | mp-1188838 | CsP(HO2)2 | # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94896353
_cell_length_b 6.58935900
_cell_length_c 8.03895871
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.81996615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94896353
_cell_length_b 6.58935900
_cell_length_c 8.03895871
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.81996615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.472986297542655,
4.9420192499999995,
4.444758081710459
],
[
0.2385398577145152,
1.64733975,
2.079683771467655
],
[
2.2071097159040662,
1.64733975,
5.4819713122064435
],
[
2.504416439353104,
4.9420192499999995,
1.0424705409716697
],
[
3.89983856... | [
[
4.711526155257171,
0,
-1.514516856821886
],
[
-4.034818703891402e-16,
6.589359,
4.034818703891402e-16
],
[
0,
0,
8.03895871
]
] | [
55,
55,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.184324 | 5.0443 | 0.001188 | 11 | 11 | [
"Cs",
"H",
"O",
"P"
] |
mp-622009 | mp-622009 | TaNi2TeSe | # generated using pymatgen
data_TaNi2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51448100
_cell_length_b 6.49518200
_cell_length_c 16.55313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TaNi2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51448100
_cell_length_b 6.49518200
_cell_length_c 16.55313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8786202499999997,
5.898670980302,
11.939710784256
],
[
2.63586075,
0.596511019698,
4.613425215744
],
[
0.8786202499999999,
2.6510799803019998,
12.889993215744
],
[
2.6358607499999995,
3.844102019698,
3.663142784256
],
[
2.6358607499999995,
... | [
[
3.514481,
0,
2.1519989536570945e-16
],
[
-3.9771519230897517e-16,
6.495182,
3.9771519230897517e-16
],
[
0,
0,
16.553136
]
] | [
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.644663 | 0 | 0 | 62 | 62 | [
"Ni",
"Se",
"Ta",
"Te"
] |
mp-1218290 | mp-1218290 | SrEu4Se5 | # generated using pymatgen
data_SrEu4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59144857
_cell_length_b 7.59144857
_cell_length_c 10.73661795
_cell_angle_alpha 61.87921009
_cell_angle_beta 61.87921009
_cell_angle_gamma 33.54521049
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrEu4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53697999
_cell_length_b 4.38139000
_cell_length_c 10.73661795
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.49018638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.9225605391622667,
1.4235559906731814,
6.857890756232257
],
[
1.5726681902840274,
2.843642217376567,
2.943179932247326
],
[
4.49594798706661,
4.266529851875235,
9.797933988409923
],
[
3.1460556381883715,
5.686616078578623,
5... | [
[
4.270554771484058,
0,
0.9792549476067649
],
[
1.7980614058665803,
7.110172069251804,
1.960234607724204
],
[
0,
0,
9.801624365326282
]
] | [
38,
63,
63,
63,
63,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.261224 | 0 | 0.007436 | 12 | 12 | [
"Eu",
"Se",
"Sr"
] |
mp-867898 | mp-867898 | DyAgHg2 | # generated using pymatgen
data_DyAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02845128
_cell_length_b 5.02845128
_cell_length_c 5.02845128
_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_DyAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11130400
_cell_length_b 7.11130400
_cell_length_c 7.11130400
_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
],
[
2.9031777001149175,
2.0528566387408236,
5.0284512800000005
],
[
4.354766550172376,
3.079284958111235,
7.54267692
],
[
1.4515888500574587,
1.0264283193704122,
2.5142256400000003
]
] | [
[
4.354766550172377,
0,
2.5142256400000003
],
[
1.451588850057458,
4.105713277481647,
2.5142256400000003
],
[
0,
0,
5.02845128
]
] | [
66,
47,
80,
80
] | [
1,
1,
1
] | -0.338034 | 0 | 0 | 225 | 225 | [
"Ag",
"Dy",
"Hg"
] |
mp-1105101 | mp-1105101 | Ba9In4 | # generated using pymatgen
data_Ba9In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46707988
_cell_length_b 10.46707988
_cell_length_c 10.46707988
_cell_angle_alpha 94.67277046
_cell_angle_beta 94.67277046
_cell_angle_gamma 146.83203092
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba9In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.18693000
_cell_length_b 14.18693000
_cell_length_c 5.97503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8632453601483165,
2.3647457856775093e-16,
0.8526991176047892
],
[
5.510991422330015,
2.989418910617648,
2.4290254562344513
],
[
3.0787446608652367,
7.0422554986657975,
10.59615177739898
],
[
0.8532442542858396,
0.7550339744147186,
7.602004027248636
]... | [
[
5.726490720296633,
0,
1.7053982352095785
],
[
2.8632453628986188,
10.031674409283445,
0.8526991184238536
],
[
0,
0,
10.46707988
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.283699 | 0 | 0 | 87 | 87 | [
"Ba",
"In"
] |
mp-1187716 | mp-1187716 | Y2ZnCu | # generated using pymatgen
data_Y2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97841923
_cell_length_b 4.97841923
_cell_length_c 4.97841923
_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_Y2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04054799
_cell_length_b 7.04054799
_cell_length_c 7.04054799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4371458412896543,
1.0162155699299598,
2.4892096149999996
],
[
4.311437523868964,
3.0486467097898817,
7.467628845
],
[
0,
0,
0
],
[
2.874291682579309,
2.032431139859921,
4.978419229999999
]
] | [
[
4.311437523868964,
0,
2.4892096150000005
],
[
1.4371458412896547,
4.064862279719843,
2.4892096150000005
],
[
0,
0,
4.978419229999999
]
] | [
39,
39,
30,
29
] | [
1,
1,
1
] | -0.290601 | 0 | 0.022053 | 225 | 225 | [
"Cu",
"Y",
"Zn"
] |
mp-757500 | mp-757500 | Li4VFe(WO6)2 | # generated using pymatgen
data_Li4VFe(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13266400
_cell_length_b 5.37366621
_cell_length_c 7.39987370
_cell_angle_alpha 86.50626314
_cell_angle_beta 89.94114693
_cell_angle_gamma 89.98411313
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li4VFe(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13266400
_cell_length_b 5.37366621
_cell_length_c 7.39987370
_cell_angle_alpha 86.50626314
_cell_angle_beta 89.94114693
_cell_angle_gamma 89.98411313
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.132741124950592,
2.9007258458216714,
2.0864752380031955
],
[
2.5772339290195885,
0.3411138897775755,
5.930629578337354
],
[
0.02191151163670919,
3.0076668765996217,
6.040826261043402
],
[
2.5446725124555547,
5.3056332100948564,
2.0593061893110525
],
... | [
[
5.132661292267357,
0,
0.005272168092067218
],
[
0.0011536323918728637,
5.363678943622742,
0.3274681593164061
],
[
0,
0,
7.3998737
]
] | [
3,
3,
3,
3,
23,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.211355 | 1.1668 | 0.070279 | 1 | 1 | [
"Fe",
"Li",
"O",
"V",
"W"
] |
mp-1188542 | mp-1188542 | Sr(FeSb3)4 | # generated using pymatgen
data_Sr(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98552152
_cell_length_b 7.98552152
_cell_length_c 7.98552152
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22088600
_cell_length_b 9.22088600
_cell_length_c 9.22088600
_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
],
[
1.8822054730661337,
3.26007550891205,
1.3309202530382884
],
[
3.7644109461322675,
6.5201510178241,
-1.3309202539234235
],
[
-1.8822054730661342,
3.260075508912051,
-1.3309202530382889
],
[
3.7644109461322675,
5.410730478432005e-1... | [
[
7.528821892264536,
0,
-2.6618405078468443
],
[
-3.7644109461322683,
6.5201510178241,
-2.661840506076578
],
[
0,
0,
7.98552152
]
] | [
38,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.307391 | 0 | 0 | 204 | 204 | [
"Fe",
"Sb",
"Sr"
] |
mp-1105586 | mp-1105586 | Tb6CoCl10 | # generated using pymatgen
data_Tb6CoCl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11856353
_cell_length_b 8.75814860
_cell_length_c 8.80187249
_cell_angle_alpha 109.94634536
_cell_angle_beta 96.94255686
_cell_angle_gamma 107.02306742
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb6CoCl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11856353
_cell_length_b 8.75814860
_cell_length_c 8.80187249
_cell_angle_alpha 109.94634536
_cell_angle_beta 96.94255686
_cell_angle_gamma 107.02306742
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.721889545039377,
1.142645492146254,
0.5187429456082026
],
[
-1.6022756381471888,
6.544689627244583,
4.43492401767017
],
[
1.6352794540039015,
5.344319935686824,
5.365111183511918
],
[
2.4843344528882856,
2.343015183704014,
-0.411444220233546
],
[
... | [
[
7.066369051721693,
0,
-0.8604505537890891
],
[
-2.9467551448295053,
7.687335119390838,
-2.9877549729325374
],
[
0,
0,
8.80187249
]
] | [
65,
65,
65,
65,
65,
65,
27,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.212795 | 0 | 0 | 2 | 2 | [
"Cl",
"Co",
"Tb"
] |
mp-1222648 | mp-1222648 | Li2MgCd | # generated using pymatgen
data_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81219964
_cell_length_b 4.81219964
_cell_length_c 4.81219964
_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_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80547800
_cell_length_b 6.80547800
_cell_length_c 6.80547800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.77832475754822,
1.9645722764008167,
4.812199639999999
],
[
1.3891623787741096,
0.9822861382004086,
2.40609982
],
[
4.16748713632233,
2.9468584146012256,
7.218299460000001
],
[
0,
0,
0
]
] | [
[
4.16748713632233,
0,
2.4060998200000006
],
[
1.3891623787741092,
3.929144552801634,
2.40609982
],
[
0,
0,
4.812199639999999
]
] | [
3,
3,
12,
48
] | [
1,
1,
1
] | -0.182545 | 0 | 0 | 216 | 216 | [
"Cd",
"Li",
"Mg"
] |
mp-1070806 | mp-1070806 | BaTi2Sb2O | # generated using pymatgen
data_BaTi2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11347400
_cell_length_b 4.11347400
_cell_length_c 8.31238200
_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_BaTi2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11347400
_cell_length_b 4.11347400
_cell_length_c 8.31238200
_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
],
[
2.056737,
0,
4.156191
],
[
-1.2593881918689648e-16,
2.056737,
4.156191
],
[
2.056737,
2.056737,
6.194653062624
],
[
2.056737,
2.056737,
2.117728937376
],
[
0,
0,
4.156191
]
] | [
[
4.113474,
0,
2.5187763837379297e-16
],
[
-2.5187763837379297e-16,
4.113474,
2.5187763837379297e-16
],
[
0,
0,
8.312382
]
] | [
56,
22,
22,
51,
51,
8
] | [
1,
1,
1
] | -1.550735 | 0 | 0 | 123 | 123 | [
"Ba",
"O",
"Sb",
"Ti"
] |
mp-29857 | mp-29857 | Bi3Se4Br | # generated using pymatgen
data_Bi3Se4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77301435
_cell_length_b 10.77301435
_cell_length_c 12.20323122
_cell_angle_alpha 66.50671578
_cell_angle_beta 66.50671578
_cell_angle_gamma 22.07744946
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi3Se4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.14738400
_cell_length_b 4.12547000
_cell_length_c 12.20323122
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.96360593
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0627349998253686,
7.941329782372726,
-3.0742651145586923
],
[
-8.294009919767991e-16,
1.7209483599245716,
10.98292492326685
],
[
-1.8510241692685925e-15,
6.3250818683980885,
0.3950184214622393
],
[
2.062734999825369,
3.33719627389921,
7.513641387245917... | [
[
4.125469999650741,
0,
2.526121815025356e-16
],
[
-2.0627349998253726,
9.662278142297298,
-4.294571411291843
],
[
0,
0,
12.20323122
]
] | [
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35
] | [
1,
1,
1
] | -0.725623 | 1.0935 | 0.027592 | 12 | 12 | [
"Bi",
"Br",
"Se"
] |
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