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-1186774 | mp-1186774 | SrYb3 | # generated using pymatgen
data_SrYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58696900
_cell_length_b 5.58696900
_cell_length_c 5.58696900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58696900
_cell_length_b 5.58696900
_cell_length_c 5.58696900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
-1.710515925696372e-16,
2.7934845,
2.7934845
],
[
2.7934845,
0,
2.7934845
],
[
2.7934845,
2.7934845,
3.421031851392744e-16
]
] | [
[
5.586969,
0,
3.421031851392744e-16
],
[
-3.421031851392744e-16,
5.586969,
3.421031851392744e-16
],
[
0,
0,
5.586969
]
] | [
38,
70,
70,
70
] | [
1,
1,
1
] | 0.027154 | 0 | 0.027154 | 221 | 221 | [
"Sr",
"Yb"
] |
mp-755577 | mp-755577 | Li3Mn4CoO8 | # generated using pymatgen
data_Li3Mn4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02525743
_cell_length_b 6.02525743
_cell_length_c 6.13176790
_cell_angle_alpha 59.51528961
_cell_angle_beta 59.51528961
_cell_angle_gamma 61.14592723
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37527801
_cell_length_b 6.12931600
_cell_length_c 6.13176790
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.10171958
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9217406310942287,
2.473910256487475,
1.4609455614813929
],
[
2.6379652480404627,
0,
1.5623007856998683
],
[
5.275930496080925,
2.3005949374062068e-17,
0.10728493541734663
],
[
3.5597058791346905,
2.473910256487475,
0.005929711198871089
],
[
0,
... | [
[
5.2759304960809255,
0,
-2.9100317005650442
],
[
-3.432449233892468,
4.94782051297495,
-0.2027104484369508
],
[
0,
0,
6.034633271964781
]
] | [
3,
3,
3,
25,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.004872 | 0 | 0.022978 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-10464 | mp-10464 | CaF2 | # generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64279300
_cell_length_b 6.01346200
_cell_length_c 7.08072800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64279300
_cell_length_b 6.01346200
_cell_length_c 7.08072800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0.9106982499999998,
4.51899642376,
4.287692356032
],
[
2.73209475,
1.4944655762399999,
2.793035643968
],
[
0.9106982499999999,
1.5122654237599997,
6.333399643968
],
[
2.7320947499999995,
4.50119657624,
0.7473283560320004
],
[
0.9106982499999997,
... | [
[
3.642793,
0,
2.230567393703192e-16
],
[
-3.68218349504712e-16,
6.013462,
3.68218349504712e-16
],
[
0,
0,
7.080728
]
] | [
20,
20,
20,
20,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.17212 | 7.7821 | 0.052161 | 62 | 62 | [
"Ca",
"F"
] |
mp-978564 | mp-978564 | SmYTl2 | # generated using pymatgen
data_SmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42148103
_cell_length_b 5.42148103
_cell_length_c 5.42148103
_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_SmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66713200
_cell_length_b 7.66713200
_cell_length_c 7.66713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1300935320769496,
2.213310362279763,
5.42148103
],
[
0,
0,
0
],
[
1.5650467660384744,
1.1066551811398813,
2.710740515
],
[
4.695140298115424,
3.319965543419645,
8.132221545
]
] | [
[
4.695140298115424,
0,
2.7107405149999995
],
[
1.565046766038474,
4.426620724559527,
2.7107405149999995
],
[
0,
0,
5.42148103
]
] | [
62,
39,
81,
81
] | [
1,
1,
1
] | -0.37979 | 0 | 0 | 225 | 225 | [
"Sm",
"Y",
"Tl"
] |
mp-19044 | mp-19044 | Na2FeO4 | # generated using pymatgen
data_Na2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52357501
_cell_length_b 5.52357469
_cell_length_c 7.22498100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.56100111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88994506
_cell_length_b 9.34601860
_cell_length_c 7.22498100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5701538960768526,
2.4914814761867383,
3.382214129951661e-16
],
[
1.5701538960768526,
2.4914814761867383,
3.6124905000000003
],
[
-0.9485230506820583,
4.078774426887596,
5.41873575
],
[
4.0888308428357645,
0.9041885254858818,
1.8062452500000004
],
[... | [
[
5.523574690000001,
0,
3.3822140319799177e-16
],
[
-2.383266897846296,
4.982962952373477,
3.3822142279234045e-16
],
[
0,
0,
7.224981
]
] | [
11,
11,
11,
11,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.351128 | 1.1589 | 0.070713 | 63 | 63 | [
"Fe",
"Na",
"O"
] |
mp-753683 | mp-753683 | Sn2OF2 | # generated using pymatgen
data_Sn2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04110200
_cell_length_b 8.04110200
_cell_length_c 5.64574000
_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_Sn2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04110200
_cell_length_b 8.04110200
_cell_length_c 5.64574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7450079021600002,
2.1689620316495928e-33,
2.210225542332
],
[
4.567877902160001,
6.230776542332002,
4.020551000000001
],
[
4.56787790216,
1.8103254576680001,
4.020551
],
[
1.7450079021600002,
2.2172152954215817e-32,
5.830876457668
],
[
1.077862... | [
[
5.64574,
0,
3.457018709909089e-16
],
[
-4.923754912958691e-16,
8.041102,
4.923754912958691e-16
],
[
0,
0,
8.041102
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.161203 | 2.296 | 0.045009 | 137 | 137 | [
"F",
"O",
"Sn"
] |
mp-1211240 | mp-1211240 | KThTi2O6 | # generated using pymatgen
data_KThTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95625400
_cell_length_b 3.95625400
_cell_length_c 7.84261900
_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_KThTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95625400
_cell_length_b 3.95625400
_cell_length_c 7.84261900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9781269999999997,
1.978127,
2.4225068988569565e-16
],
[
1.9781269999999997,
1.978127,
3.9213095000000004
],
[
0,
0,
1.9290333101919999
],
[
0,
0,
5.913585689808
],
[
0,
0,
3.9213095
],
[
-1.2112534494284782e-16,
1.978127,
... | [
[
3.956254,
0,
2.4225068988569565e-16
],
[
-2.4225068988569565e-16,
3.956254,
2.4225068988569565e-16
],
[
0,
0,
7.842619
]
] | [
19,
90,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.452207 | 0 | 0.064104 | 123 | 123 | [
"K",
"O",
"Th",
"Ti"
] |
mp-36508 | mp-36508 | SnHgF6 | # generated using pymatgen
data_SnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04769224
_cell_length_b 6.04769224
_cell_length_c 6.04769216
_cell_angle_alpha 55.42593412
_cell_angle_beta 55.42593412
_cell_angle_gamma 55.42592559
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62486638
_cell_length_b 5.62486638
_cell_length_c 15.30535397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.3912019933697315,
2.3209217925733703,
5.639647636292586
],
[
4.839194253737942,
1.0814613603110723,
4.3004754193654104
],
[
4.852037031519858,
4.119413373325644,
5.399405042782601
],
[
2.3375385277282916,
3.0315555525542397,
... | [
[
4.97962933499482,
0,
2.615801556292585
],
[
1.802774651744642,
4.64184358514674,
2.615801556292585
],
[
0,
0,
6.04769216
]
] | [
50,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.410244 | 2.4327 | 0 | 148 | 148 | [
"Sn",
"Hg",
"F"
] |
mp-21263 | mp-21263 | PuSb | # generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76978200
_cell_length_b 3.76978200
_cell_length_c 3.76978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76978200
_cell_length_b 3.76978200
_cell_length_c 3.76978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0,
0,
0
],
[
1.8848909999999999,
1.884891,
1.8848910000000003
]
] | [
[
3.769782,
0,
2.308325729891654e-16
],
[
-2.308325729891654e-16,
3.769782,
2.308325729891654e-16
],
[
0,
0,
3.769782
]
] | [
94,
51
] | [
1,
1,
1
] | -0.672356 | 0 | 0.065013 | 221 | 221 | [
"Pu",
"Sb"
] |
mp-1518025 | mp-1518025 | BaCaInBiO6 | # generated using pymatgen
data_BaCaInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92834013
_cell_length_b 6.00442145
_cell_length_c 8.42530352
_cell_angle_alpha 90.14522455
_cell_angle_beta 89.88303272
_cell_angle_gamma 89.81555184
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaCaInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92834013
_cell_length_b 6.00442145
_cell_length_c 8.42530352
_cell_angle_alpha 90.14522455
_cell_angle_beta 90.11696728
_cell_angle_gamma 90.18444816
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.899428138136172,
0.20693397990600867,
2.121574727209829
],
[
0.04826031438682396,
5.797436969107834,
6.300612208415921
],
[
3.0446246288022594,
3.2804041869315554,
2.1046856403110445
],
[
2.903063823720736,
2.723966762082288,
6.317501295314707
],
[... | [
[
5.928327776600597,
0,
0.012102485456450362
],
[
0.01936067592239912,
6.004370949013843,
-0.015219069830699077
],
[
0,
0,
8.42530352
]
] | [
56,
56,
20,
20,
49,
49,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.288026 | 0.8219 | 0.023842 | 2 | 2 | [
"Ba",
"Bi",
"Ca",
"In",
"O"
] |
mp-16796 | mp-16796 | Sr2GdRuO6 | # generated using pymatgen
data_Sr2GdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91895200
_cell_length_b 5.83740100
_cell_length_c 10.09906160
_cell_angle_alpha 55.15522727
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2GdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83740100
_cell_length_b 5.91895200
_cell_length_c 10.09906160
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.84477273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.861154617422026,
3.194375529072,
2.0900695231383892
],
[
0.057449809540327676,
0.23489952907199999,
2.077913269017624
],
[
5.779759044384379,
5.684052470928,
6.258052315294404
],
[
2.97605423650268,
2.724576470928,
6.24589606117364
],
[
2.91860... | [
[
5.837208853924705,
0,
0.04736275397433293
],
[
-3.6243128105534125e-16,
5.918952,
3.6243128105534125e-16
],
[
0,
0,
8.288602830337696
]
] | [
38,
38,
38,
38,
64,
64,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.828881 | 0.2584 | 0 | 14 | 14 | [
"Gd",
"O",
"Ru",
"Sr"
] |
mp-1209219 | mp-1209219 | RbNbCl6 | # generated using pymatgen
data_RbNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02721679
_cell_length_b 7.02721679
_cell_length_c 12.62970908
_cell_angle_alpha 79.27420667
_cell_angle_beta 79.27420667
_cell_angle_gamma 55.40981998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.44314600
_cell_length_b 6.53415800
_cell_length_c 12.62970908
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.13457487
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7762252998873532,
6.753000039370837e-16,
9.47228181
],
[
5.757932702447365,
0,
3.1574272699999995
],
[
1.633539500583679,
3.041280846094345,
5.660940578819356
],
[
-1.6335395005836804,
3.041280846094345,
11.975795118819356
],
[
0.77685257905557... | [
[
6.534158002334719,
0,
4.0010178413411384e-16
],
[
-3.2670790011673607,
6.08256169218869,
-1.3078279223612868
],
[
0,
0,
12.62970908
]
] | [
37,
37,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.912274 | 2.2919 | 0 | 15 | 15 | [
"Cl",
"Nb",
"Rb"
] |
mp-1218739 | mp-1218739 | Sr2NbGaO6 | # generated using pymatgen
data_Sr2NbGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65714275
_cell_length_b 5.65714275
_cell_length_c 5.65714275
_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_Sr2NbGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00040800
_cell_length_b 8.00040800
_cell_length_c 8.00040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.899229334334961,
3.464278284896305,
8.485714125000001
],
[
1.63307644477832,
1.1547594282987672,
2.828571375000001
],
[
0,
0,
0
],
[
3.2661528895566407,
2.3095188565975366,
5.657142750000001
],
[
2.4521753310328935,
3.4606569593291594,
... | [
[
4.89922933433496,
0,
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],
[
1.6330764447783213,
4.619037713195073,
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],
[
0,
0,
5.65714275
]
] | [
38,
38,
41,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.054276 | 3.1367 | 0.014333 | 225 | 225 | [
"Ga",
"Nb",
"O",
"Sr"
] |
mp-616512 | mp-616512 | Y3Co2 | # generated using pymatgen
data_Y3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96688700
_cell_length_b 9.42369400
_cell_length_c 12.22554900
_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_Y3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96688700
_cell_length_b 9.42369400
_cell_length_c 12.22554900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9834434999999997,
4.03466034916,
10.568290254207001
],
[
-4.146572321882611e-17,
0.6771866508399998,
4.455515754207001
],
[
1.9834434999999995,
5.907365091921999,
7.499848612893001
],
[
1.9834434999999997,
3.5163289080779996,
4.725700387107001
],
[... | [
[
3.966887,
0,
2.4290177335646233e-16
],
[
-5.770348346622059e-16,
9.423694,
5.770348346622059e-16
],
[
0,
0,
12.225549
]
] | [
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39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.165172 | 0 | 0.01083 | 58 | 58 | [
"Co",
"Y"
] |
mp-1079244 | mp-1079244 | EuGa | # generated using pymatgen
data_EuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85653200
_cell_length_b 6.26082301
_cell_length_c 6.49976072
_cell_angle_alpha 68.13632344
_cell_angle_beta 78.48763853
_cell_angle_gamma 85.11066594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85653200
_cell_length_b 6.26082301
_cell_length_c 6.49976072
_cell_angle_alpha 68.13632344
_cell_angle_beta 78.48763853
_cell_angle_gamma 85.11066594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
3.879453548016069,
1.7394914180624237,
3.7803114629708454
],
[
4.461440838334279,
4.944889215529847,
8.898528545498975
],
[
1.928951277350985,
4.070588403918203,
6.219819404891992
],
[
1.3469639870327752,
0.865190606450779,
1.1016023223638627
],
[
... | [
[
5.738708347850665,
0,
1.1688428317498867
],
[
0.06969647751638912,
5.810079821980627,
2.331527316112951
],
[
0,
0,
6.49976072
]
] | [
63,
63,
63,
63,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.454591 | 0 | 0.000437 | 2 | 2 | [
"Eu",
"Ga"
] |
mp-1188995 | mp-1188995 | Cr2B2Ir | # generated using pymatgen
data_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90562200
_cell_length_b 7.20725400
_cell_length_c 9.33298000
_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_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90562200
_cell_length_b 7.20725400
_cell_length_c 9.33298000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4528109999999996,
5.822120682756,
1.2936070258800003
],
[
1.452811,
1.385133317244,
8.039372974119999
],
[
-3.0547346771130993e-16,
4.988760317244,
5.96009702588
],
[
-1.3584355937578795e-16,
2.218493682756,
3.37288297412
],
[
1.452810999999999... | [
[
2.905622,
0,
1.7791803409160655e-16
],
[
-4.413170270870979e-16,
7.207254,
4.413170270870979e-16
],
[
0,
0,
9.33298
]
] | [
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24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.381556 | 0 | 0.056782 | 58 | 58 | [
"B",
"Cr",
"Ir"
] |
mp-865108 | mp-865108 | NaSmHg2 | # generated using pymatgen
data_NaSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25505072
_cell_length_b 5.25505072
_cell_length_c 5.25505072
_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_NaSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43176400
_cell_length_b 7.43176400
_cell_length_c 7.43176400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.034004947797136,
2.1453654727408917,
5.255050719999999
],
[
0,
0,
0
],
[
4.551007421695704,
3.2180482091113385,
7.882576079999999
],
[
1.5170024738985677,
1.0726827363704452,
2.627525359999999
]
] | [
[
4.551007421695705,
0,
2.6275253599999995
],
[
1.517002473898567,
4.290730945481784,
2.62752536
],
[
0,
0,
5.255050719999999
]
] | [
11,
62,
80,
80
] | [
1,
1,
1
] | -0.361656 | 0 | 0 | 225 | 225 | [
"Na",
"Sm",
"Hg"
] |
mp-570545 | mp-570545 | Cs2ZnFe(CN)6 | # generated using pymatgen
data_Cs2ZnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39086958
_cell_length_b 7.39086958
_cell_length_c 7.39086958
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2ZnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45226800
_cell_length_b 10.45226800
_cell_length_c 10.45226800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
6.400680812337623,
4.525964806614552,
11.08630437
],
[
2.1335602707792067,
1.5086549355381804,
3.6954347899999984
],
[
4.267120541558415,
3.0173098710763666,
7.3908695799999995
],
[
0,
0,
0
],
[
5.63166888257905,
1.0875471006912794,
5.027... | [
[
6.400680812337624,
0,
3.695434790000001
],
[
2.133560270779208,
6.034619742152738,
3.6954347900000006
],
[
0,
0,
7.3908695799999995
]
] | [
55,
55,
30,
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.280127 | 4.1841 | 0.010072 | 225 | 225 | [
"C",
"Cs",
"Fe",
"N",
"Zn"
] |
mp-752492 | mp-752492 | Mn4O3F5 | # generated using pymatgen
data_Mn4O3F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76209456
_cell_length_b 5.76209456
_cell_length_c 5.76209456
_cell_angle_alpha 114.27768555
_cell_angle_beta 112.08054267
_cell_angle_gamma 102.29417368
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn4O3F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25308400
_cell_length_b 6.43752800
_cell_length_c 7.22939200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8939614693733432,
3.5889827861515995,
1.4173332341849738
],
[
3.262441288805625,
1.1404135193295977,
1.0079549492848485
],
[
1.0227900087528938,
2.364698152740598,
3.9849570662221536
],
[
-3.0087197395071286,
4.729396305481196,
-1.1961823541793795
]... | [
[
5.339481461892601,
0,
-2.1660266460946263
],
[
-3.0543723060063104,
4.729396305481196,
-1.2269287348432705
],
[
0,
0,
5.7620945599999995
]
] | [
25,
25,
25,
25,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.483473 | 0 | 0.048916 | 44 | 44 | [
"F",
"Mn",
"O"
] |
mp-777295 | mp-777295 | TmCrO3 | # generated using pymatgen
data_TmCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24554700
_cell_length_b 5.56617900
_cell_length_c 7.59400800
_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_TmCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24554700
_cell_length_b 5.56617900
_cell_length_c 7.59400800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.731366813994,
3.1707237717389996,
1.8985020000000004
],
[
5.1369536860060006,
0.38763427173899995,
1.8985020000000004
],
[
2.514180186006,
2.395455228261,
5.695506
],
[
0.1085933139939997,
5.178544728261,
5.695506
],
[
-1.704150823957804e-16,
... | [
[
5.245547,
0,
3.2119711716635005e-16
],
[
-3.408301647915608e-16,
5.566179,
3.408301647915608e-16
],
[
0,
0,
7.594008
]
] | [
69,
69,
69,
69,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.248742 | 2.677 | 0 | 62 | 62 | [
"Cr",
"O",
"Tm"
] |
mp-1519036 | mp-1519036 | Sr2DySbO6 | # generated using pymatgen
data_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93454164
_cell_length_b 5.93454164
_cell_length_c 5.93454164
_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_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39270927
_cell_length_b 8.39270927
_cell_length_c 8.39270927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.139463820056564,
3.634149718824914,
8.901812459999999
],
[
1.7131546066855212,
1.2113832396083046,
2.9672708200000004
],
[
0,
0,
0
],
[
3.4263092133710424,
2.422766479216609,
5.934541639999999
],
[
2.6123735273969086,
3.5738453652206763,
... | [
[
5.139463820056564,
0,
2.9672708200000004
],
[
1.7131546066855212,
4.8455329584332185,
2.96727082
],
[
0,
0,
5.934541639999999
]
] | [
38,
38,
66,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.061565 | 3.4626 | 0.050393 | 225 | 225 | [
"Dy",
"O",
"Sb",
"Sr"
] |
mp-1217742 | mp-1217742 | Tb3U(CoGe)8 | # generated using pymatgen
data_Tb3U(CoGe)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99339600
_cell_length_b 3.99339600
_cell_length_c 20.12633400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb3U(CoGe)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99339600
_cell_length_b 3.99339600
_cell_length_c 20.12633400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9966979999999999,
1.996698,
5.0110143866520005
],
[
0,
0,
10.063167
],
[
1.9966979999999999,
1.996698,
15.115319613348
],
[
0,
0,
0
],
[
-1.222624907281961e-16,
1.996698,
2.4806109181680003
],
[
1.996698,
0,
7.5479387873... | [
[
3.993396,
0,
2.445249814563922e-16
],
[
-2.445249814563922e-16,
3.993396,
2.445249814563922e-16
],
[
0,
0,
20.126334
]
] | [
65,
65,
65,
92,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.524492 | 0 | 0.050215 | 123 | 123 | [
"Co",
"Ge",
"Tb",
"U"
] |
mp-754700 | mp-754700 | Li4V3FeO10 | # generated using pymatgen
data_Li4V3FeO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69595400
_cell_length_b 6.69595400
_cell_length_c 4.65389700
_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_Li4V3FeO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69595400
_cell_length_b 6.69595400
_cell_length_c 4.65389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.653897,
1.6006611077460005,
5.095292892254001
],
[
-3.1199670656085606e-16,
5.095292892254,
5.095292892254001
],
[
-3.1199670656085606e-16,
5.095292892254,
1.6006611077460007
],
[
4.653897,
1.6006611077460005,
1.6006611077460007
],
[
2.81392762... | [
[
4.653897,
0,
2.8496900323057346e-16
],
[
-4.1000893166689586e-16,
6.695954,
4.1000893166689586e-16
],
[
0,
0,
6.695954
]
] | [
3,
3,
3,
3,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.317689 | 1.0785 | 0.071632 | 115 | 115 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1205521 | mp-1205521 | CaTlBr3 | # generated using pymatgen
data_CaTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57100891
_cell_length_b 7.57100891
_cell_length_c 10.92747500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.84714442
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31992800
_cell_length_b 14.51271600
_cell_length_c 10.92747500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
5.4637375
],
[
2.159964000322343,
3.5646858677859243,
8.19560625
],
[
1.5251572455427351e-16,
3.6916721327961084,
2.7318687499999994
],
[
3.3534502538327963e-16,
5.3517381780212645,
10.364021606575
],
[
2.159964... | [
[
4.319928000644685,
0,
1.2237360061345565e-15
],
[
-2.159964000322342,
7.256358000582034,
4.635905913973795e-16
],
[
0,
0,
10.927475
]
] | [
20,
20,
81,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.917492 | 3.7386 | 0 | 63 | 63 | [
"Br",
"Ca",
"Tl"
] |
mp-22790 | mp-22790 | VGaCo2 | # generated using pymatgen
data_VGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06950418
_cell_length_b 4.06950418
_cell_length_c 4.06950418
_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_VGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75514800
_cell_length_b 5.75514800
_cell_length_c 5.75514800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3495293337913075,
1.6613681245205443,
4.069504180000001
],
[
0,
0,
0
],
[
3.524294000686961,
2.492052186780817,
6.10425627
],
[
1.1747646668956535,
0.8306840622602727,
2.034752090000002
]
] | [
[
3.524294000686961,
0,
2.0347520899999996
],
[
1.1747646668956528,
3.3227362490410894,
2.034752089999999
],
[
0,
0,
4.06950418
]
] | [
23,
31,
27,
27
] | [
1,
1,
1
] | -0.314844 | 0 | 0 | 225 | 225 | [
"V",
"Ga",
"Co"
] |
mp-8697 | mp-8697 | ScBO3 | # generated using pymatgen
data_ScBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85526881
_cell_length_b 5.85526881
_cell_length_c 5.85526834
_cell_angle_alpha 48.40924406
_cell_angle_beta 48.40924406
_cell_angle_gamma 48.40923588
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80128028
_cell_length_b 4.80128028
_cell_length_c 15.47257765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0631714440483306,
2.0077794064710823,
4.8961425490531125
],
[
1.5315857220241653,
1.0038897032355412,
2.4480712745265563
],
[
4.594757166072496,
3.011669109706623,
7.344213823579668
],
[
2.036597932130655,
2.1645789469988475,
... | [
[
4.379185979533066,
0,
1.968508379053112
],
[
1.7471569085635947,
4.015558812942164,
1.968508379053112
],
[
0,
0,
5.85526834
]
] | [
21,
21,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.436941 | 4.1741 | 0 | 167 | 167 | [
"Sc",
"B",
"O"
] |
mp-865855 | mp-865855 | Ac2SiPd | # generated using pymatgen
data_Ac2SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43243270
_cell_length_b 5.43243270
_cell_length_c 5.43243270
_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_Ac2SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68262000
_cell_length_b 7.68262000
_cell_length_c 7.68262000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.704624722549289,
3.32667204425248,
8.14864905
],
[
1.568208240849763,
1.108890681417494,
2.716216350000001
],
[
3.1364164816995257,
2.217781362834987,
5.4324327
],
[
0,
0,
0
]
] | [
[
4.704624722549288,
0,
2.7162163499999994
],
[
1.5682082408497637,
4.435562725669974,
2.7162163499999994
],
[
0,
0,
5.4324327
]
] | [
89,
89,
14,
46
] | [
1,
1,
1
] | -0.555161 | 0 | 0 | 225 | 225 | [
"Ac",
"Si",
"Pd"
] |
mp-12453 | mp-12453 | HoCuS2 | # generated using pymatgen
data_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94496500
_cell_length_b 6.24253400
_cell_length_c 13.39075500
_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_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94496500
_cell_length_b 6.24253400
_cell_length_c 13.39075500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9862412499999997,
3.1256430163339997,
1.7852688473550002
],
[
2.95872375,
3.116890983666,
11.605486152645
],
[
2.95872375,
0.004376016334,
4.910108652645
],
[
0.9862412499999996,
6.238157983666,
8.480646347355002
],
[
0.98624125,
0.79335116... | [
[
3.944965,
0,
2.415594379999169e-16
],
[
-3.822449640834262e-16,
6.242534,
3.822449640834262e-16
],
[
0,
0,
13.390755
]
] | [
67,
67,
67,
67,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.624137 | 1.6149 | 0 | 62 | 62 | [
"Cu",
"Ho",
"S"
] |
mp-1105896 | mp-1105896 | La5Pb3 | # generated using pymatgen
data_La5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66937132
_cell_length_b 9.66937132
_cell_length_c 7.00449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999532
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66937132
_cell_length_b 9.66937132
_cell_length_c 7.00449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5022450000000007,
2.7913071988828597,
4.834685432002101
],
[
3.502245000000002,
5.582614397765719,
-4.5599579892899075e-7
],
[
2.1373422741464755e-15,
5.582614397765719,
-4.5599579937307996e-7
],
[
7.0044900000000005,
2.7913071988828597,
4.834685432002... | [
[
7.00449,
0,
4.289013129079822e-16
],
[
3.206013411219713e-15,
8.373921596648579,
-4.834686343993698
],
[
0,
0,
9.66937132
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.552161 | 0 | 0 | 193 | 193 | [
"La",
"Pb"
] |
mp-20027 | mp-20027 | FeP2 | # generated using pymatgen
data_FeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72379100
_cell_length_b 4.96140000
_cell_length_c 5.64540500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72379100
_cell_length_b 4.96140000
_cell_length_c 5.64540500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
1.3618954999999997,
2.4807,
2.8227025000000006
],
[
0,
0,
0
],
[
1.3618954999999997,
3.3275960958,
0.7463056047850004
],
[
1.3618955,
1.6338039042,
4.899099395215
],
[
-5.1857429646593e-17,
0.8468960958,
2.0763968952150003
],
[
-2... | [
[
2.723791,
0,
1.667840964848184e-16
],
[
-3.037981314644839e-16,
4.9614,
3.037981314644839e-16
],
[
0,
0,
5.645405
]
] | [
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.536761 | 0.4713 | 0 | 58 | 58 | [
"Fe",
"P"
] |
mp-1092293 | mp-1092293 | Bi2Pt | # generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95725562
_cell_length_b 3.95725562
_cell_length_c 5.92704935
_cell_angle_alpha 88.43743859
_cell_angle_beta 88.43743859
_cell_angle_gamma 64.04654724
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71018201
_cell_length_b 4.19677800
_cell_length_c 5.92704935
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.84309602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.7551736422084105,
2.3498300895081456,
4.513834842083808
],
[
1.9301677005123585,
1.207817952672178,
1.6290310482674681
],
[
0,
0,
0
]
] | [
[
3.9557841001815675,
0,
0.10790827017563864
],
[
1.7295572425392016,
3.557648042180323,
0.10790827017563864
],
[
0,
0,
5.92704935
]
] | [
83,
83,
78
] | [
1,
1,
1
] | -0.19768 | 0 | 0.049649 | 12 | 12 | [
"Bi",
"Pt"
] |
mp-1218335 | mp-1218335 | SrCaSi4 | # generated using pymatgen
data_SrCaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93522181
_cell_length_b 3.93522181
_cell_length_c 10.12870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999677
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrCaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93522181
_cell_length_b 3.93522181
_cell_length_c 10.12870600
_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,
5.064353
],
[
0,
0,
0
],
[
-6.63736547284028e-16,
2.2720013343502647,
2.89792407366
],
[
-6.63736547284028e-16,
2.2720013343502647,
8.08128936916
],
[
1.9676110010615828,
1.1360006671751322,
2.0474166308399995
],
[
1.9676110... | [
[
3.935222002123166,
0,
1.114757666195448e-15
],
[
-1.967611001061584,
3.408002001525397,
2.409628396775677e-16
],
[
0,
0,
10.128706
]
] | [
38,
20,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.312631 | 0 | 0.014198 | 164 | 164 | [
"Ca",
"Si",
"Sr"
] |
mp-1209111 | mp-1209111 | RbSrCl3 | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82755000
_cell_length_b 7.82755000
_cell_length_c 5.75905200
_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_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82755000
_cell_length_b 7.82755000
_cell_length_c 5.75905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.3964960131664655e-16,
3.9137749999999993,
2.3964960131664655e-16
],
[
-4.792992026332932e-16,
7.82755,
3.913775
],
[
2.879526,
0,
1.7632011494807905e-16
],
[
2.8795259999999994,
3.9137749999999993,
3.913775
],
[
0,
0,
0
],
[
-2... | [
[
5.759052,
0,
3.526402298961581e-16
],
[
-4.792992026332932e-16,
7.82755,
4.792992026332932e-16
],
[
0,
0,
7.82755
]
] | [
37,
37,
38,
38,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.631992 | 4.9009 | 0.009471 | 127 | 127 | [
"Cl",
"Rb",
"Sr"
] |
mp-11151 | mp-11151 | NaPrTe2 | # generated using pymatgen
data_NaPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19288313
_cell_length_b 9.19288313
_cell_length_c 9.19288313
_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_NaPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.00070000
_cell_length_b 13.00070000
_cell_length_c 13.00070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
9.28814871203497,
6.567712938949024,
16.0875454775
],
[
7.961270324601403,
2.814734116692439,
13.789324695000001
],
[
9.28814871203497,
6.5677129389490245,
11.4911039125
],
[
5.307513549734267,
6.567712938949024,
13.789324695000001
],
[
3.9806351... | [
[
7.961270324601404,
0,
4.596441565000001
],
[
2.6537567748671322,
7.50595764451317,
4.596441565000002
],
[
0,
0,
9.192883129999998
]
] | [
11,
11,
11,
11,
59,
59,
59,
59,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.537411 | 1.0562 | 0 | 227 | 227 | [
"Na",
"Pr",
"Te"
] |
mp-7685 | mp-7685 | BaRhO3 | # generated using pymatgen
data_BaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83032203
_cell_length_b 5.83032203
_cell_length_c 9.81147600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000035
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83032203
_cell_length_b 5.83032203
_cell_length_c 9.81147600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5039468275964076e-15,
3.366137999418606,
2.452869000000001
],
[
2.915160999578077,
1.6830689997093033,
7.358607000000002
],
[
0,
0,
4.905738
],
[
0,
0,
0
],
[
2.915160999578077,
1.6830689997093033,
1.1153391572520015
],
[
2.5039... | [
[
5.830321999156152,
0,
1.6515958036015956e-15
],
[
-2.9151609995780743,
5.04920699912791,
3.5700426060188993e-16
],
[
0,
0,
9.811476
]
] | [
56,
56,
56,
56,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.997273 | 0 | 0.015494 | 194 | 194 | [
"Ba",
"O",
"Rh"
] |
mp-1668 | mp-1668 | YbAu2 | # generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26092122
_cell_length_b 5.26092122
_cell_length_c 5.26092122
_cell_angle_alpha 138.24349259
_cell_angle_beta 138.24349259
_cell_angle_gamma 60.53028239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74981000
_cell_length_b 3.74981000
_cell_length_c 9.08774000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
1.9900508286543324,
2.3040933467152906,
-0.04355224264454862
],
[
1.0038169069327174,
1.162225518705955,
2.631733377743474
]
] | [
[
3.503596743031531,
0,
-1.3363700424551053
],
[
-0.5097290074444817,
3.466318865421246,
-1.33637004244597
],
[
0,
0,
5.26092122
]
] | [
70,
79,
79
] | [
1,
1,
1
] | -0.811231 | 0 | 0 | 139 | 139 | [
"Au",
"Yb"
] |
mp-1220382 | mp-1220382 | Nb5(SeS)2 | # generated using pymatgen
data_Nb5(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10327425
_cell_length_b 7.10327425
_cell_length_c 9.72785428
_cell_angle_alpha 48.23659214
_cell_angle_beta 48.23659214
_cell_angle_gamma 27.50747244
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb5(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.79919800
_cell_length_b 3.37759600
_cell_length_c 9.72785428
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.29210984
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.7476962248874472,
2.2765118721168256,
7.234242655300303
],
[
3.128874348238833,
4.619480421971784,
1.4403790110211696
],
[
3.765512470390808,
6.367959268137953,
6.052565577234703
],
[
1.1110581027354727,
0.5280330259506586,
... | [
[
3.2855307300175505,
0,
0.7832257447721753
],
[
1.5910398431087305,
6.895992294088611,
0.608594748764816
],
[
0,
0,
7.282801172784481
]
] | [
41,
41,
41,
41,
41,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.981379 | 0 | 0.007592 | 12 | 12 | [
"Nb",
"S",
"Se"
] |
mp-1080029 | mp-1080029 | Ba2Mn2Se2OF2 | # generated using pymatgen
data_Ba2Mn2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32033200
_cell_length_b 4.32041100
_cell_length_c 10.46584843
_cell_angle_alpha 101.91141485
_cell_angle_beta 101.91116689
_cell_angle_gamma 90.00440291
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2Mn2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32037150
_cell_length_b 4.32037150
_cell_length_c 20.02009300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.3275416905174582,
1.387780893758505,
6.292548185234065
],
[
2.712040302064829,
2.83532299034212,
2.3897179253313348
],
[
4.133461764351776,
2.111570946036795,
9.128158923434679
],
[
1.9258953958429714,
4.223108107208732,
-1.3376884027593308
],
[
... | [
[
4.227372817888153,
0,
-0.8917792706165536
],
[
-0.18779524047392293,
4.223108107208732,
-0.8918292732957468
],
[
0,
0,
10.465874654427697
]
] | [
56,
56,
25,
25,
34,
34,
8,
9,
9
] | [
1,
1,
1
] | -2.547174 | 0 | 0 | 139 | 139 | [
"Ba",
"F",
"Mn",
"O",
"Se"
] |
mp-22616 | mp-22616 | CoSeO3 | # generated using pymatgen
data_CoSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09180900
_cell_length_b 6.01505800
_cell_length_c 7.66077200
_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_CoSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09180900
_cell_length_b 6.01505800
_cell_length_c 7.66077200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5459045,
0,
3.830386
],
[
2.5459045,
0,
1.5589168984299212e-16
],
[
-1.84158038159642e-16,
3.007529,
1.84158038159642e-16
],
[
-1.84158038159642e-16,
3.007529,
3.830386
],
[
0.08787443972199963,
5.879857541334,
5.745579
],
[
2.4... | [
[
5.091809,
0,
3.1178337968598425e-16
],
[
-3.68316076319284e-16,
6.015058,
3.68316076319284e-16
],
[
0,
0,
7.660772
]
] | [
27,
27,
27,
27,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.286349 | 1.8578 | 0.029257 | 62 | 62 | [
"Co",
"O",
"Se"
] |
mp-20513 | mp-20513 | U3MnSb5 | # generated using pymatgen
data_U3MnSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97245615
_cell_length_b 8.97245615
_cell_length_c 6.10408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000108
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3MnSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97245615
_cell_length_b 8.97245615
_cell_length_c 6.10408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5260205000000018,
4.728412978598136,
2.729950624871337
],
[
4.578061500000002,
4.728412978598136,
-2.729950446614363
],
[
4.5780615000000004,
1.1262057766970564e-16,
5.459901071485699
],
[
1.5260205000000029,
7.770374875678511,
-0.9736728500175823
],... | [
[
6.104082,
0,
3.737672241516487e-16
],
[
2.9749414027951136e-15,
7.770374875678511,
-4.486227928531882
],
[
0,
0,
8.97245615
]
] | [
92,
92,
92,
92,
92,
92,
25,
25,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.289632 | 0 | 0.051168 | 193 | 193 | [
"Mn",
"Sb",
"U"
] |
mp-28111 | mp-28111 | K3NO3 | # generated using pymatgen
data_K3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38697239
_cell_length_b 7.38697239
_cell_length_c 7.38697239
_cell_angle_alpha 120.57880955
_cell_angle_beta 120.57880955
_cell_angle_gamma 89.00036237
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32225200
_cell_length_b 7.32225200
_cell_length_c 10.53749000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5158814968469039,
1.0854537255255834,
5.488476934781782
],
[
-0.2612334036842957,
4.091984242281949,
4.097182890236975
],
[
4.454205207659228,
1.7867149424369395,
3.250721650490453
],
[
2.6770903071280285,
4.7932454591933045,
1.8594276059456467
],
... | [
[
6.359667865316037,
0,
-3.6290493288277235
],
[
-2.070862710148895,
6.013061033512731,
-3.629049328841364
],
[
0,
0,
7.38697239
]
] | [
19,
19,
19,
19,
19,
19,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.291696 | 0.2238 | 0 | 108 | 108 | [
"K",
"N",
"O"
] |
mp-1104748 | mp-1104748 | Yb(Ga2Ge)2 | # generated using pymatgen
data_Yb(Ga2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11032800
_cell_length_b 6.11032800
_cell_length_c 8.69970429
_cell_angle_alpha 110.55951917
_cell_angle_beta 110.55951917
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(Ga2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11032800
_cell_length_b 6.11032800
_cell_length_c 15.10189400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.266421675160438,
0.4675842250404676,
0.009138670241973785
],
[
0.0034308963771131538,
3.2997115723479644,
0.00913867037533753
],
[
2.7233542083858855,
2.628842910572459,
2.239521663760193
],
[
5.48257836681441,
0.23396204016107222,
2.2395216636474182
... | [
[
5.721148295879219,
0,
-2.1458262847076663
],
[
-0.8048332616874299,
5.664254694614992,
-2.1458262844409375
],
[
0,
0,
8.699704290133363
]
] | [
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.221911 | 0 | 0.07041 | 108 | 108 | [
"Ga",
"Ge",
"Yb"
] |
mp-1216183 | mp-1216183 | Y3VCo8 | # generated using pymatgen
data_Y3VCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04930130
_cell_length_b 5.04930130
_cell_length_c 8.39838268
_cell_angle_alpha 72.50566711
_cell_angle_beta 72.50566711
_cell_angle_gamma 60.00000912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3VCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04930165
_cell_length_b 5.04930165
_cell_length_c 23.62856700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.001222273651143893,
0.000752466955820428,
8.394504786346387
],
[
6.006574005078392,
3.697820412212573,
6.138167692482122
],
[
0.9792088206665905,
0.6028292270798823,
5.291666436423283
],
[
2.3179826118161158,
1.4270170333172447,
1.044145720757478
],
... | [
[
4.815754395689213,
0,
1.5178778668198933
],
[
2.168666467987353,
4.2998111761131135,
1.5178778668198933
],
[
0,
0,
8.39838268
]
] | [
39,
39,
39,
23,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.135122 | 0 | 0.043634 | 160 | 160 | [
"Co",
"V",
"Y"
] |
mp-755769 | mp-755769 | ZrO2 | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99358588
_cell_length_b 6.99358588
_cell_length_c 7.11783881
_cell_angle_alpha 74.16781204
_cell_angle_beta 74.16781204
_cell_angle_gamma 33.60199069
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39012201
_cell_length_b 4.04297000
_cell_length_c 7.11783881
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.55798309
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8543738853925718e-16,
1.281573410150723,
4.673090590109993
],
[
1.0138007849784719e-16,
2.4977917231618347,
1.3005812318848702
],
[
2.0214850012043106,
3.9196372968315747,
3.909262131530473
],
[
2.021485001204311,
5.135855609842686,
0.5367527733053518... | [
[
4.0429700024086195,
0,
2.4756051362492416e-16
],
[
-2.0214850012043084,
6.417429019993411,
-1.907995446584659
],
[
0,
0,
7.11783881
]
] | [
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.76188 | 4.2052 | 0.051737 | 12 | 12 | [
"Zr",
"O"
] |
mp-1228006 | mp-1228006 | AlV2 | # generated using pymatgen
data_AlV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67368110
_cell_length_b 6.52520259
_cell_length_c 2.63841703
_cell_angle_alpha 81.64793070
_cell_angle_beta 75.32576956
_cell_angle_gamma 23.02629974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16275000
_cell_length_b 4.22397800
_cell_length_c 12.66136200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
0.593518521278688,
0.817023651416443,
4.042698345162359
],
[
1.2099135787461923,
1.665538605056242,
1.7160155813365072
]
] | [
[
2.6104344858796495,
0,
-0.3832443339201481
],
[
-0.8070023858547699,
2.482562256472685,
-0.3832443295809856
],
[
0,
0,
6.52520259
]
] | [
13,
23,
23
] | [
1,
1,
1
] | -0.145357 | 0 | 0.019728 | 69 | 69 | [
"Al",
"V"
] |
mp-1206106 | mp-1206106 | Rb3NdF6 | # generated using pymatgen
data_Rb3NdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01062574
_cell_length_b 7.01062574
_cell_length_c 7.01062574
_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_Rb3NdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91452200
_cell_length_b 9.91452200
_cell_length_c 9.91452200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.023793329088359,
1.431037986718475,
3.5053128699999996
],
[
6.07137998726508,
4.293113960155431,
10.51593861
],
[
4.047586658176719,
2.8620759734369527,
7.010625739999999
],
[
0,
0,
0
],
[
6.2306039512244356,
4.405702304798492,
7.010625... | [
[
6.07137998726508,
0,
3.505312869999999
],
[
2.0237933290883596,
5.724151946873908,
3.5053128700000005
],
[
0,
0,
7.01062574
]
] | [
37,
37,
37,
60,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.46318 | 5.5767 | 0.060656 | 225 | 225 | [
"F",
"Nd",
"Rb"
] |
mp-1220647 | mp-1220647 | Nb3AlV3Sn | # generated using pymatgen
data_Nb3AlV3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09325395
_cell_length_b 5.09325395
_cell_length_c 5.09325431
_cell_angle_alpha 90.13251157
_cell_angle_beta 90.13251157
_cell_angle_gamma 90.13252182
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb3AlV3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21127380
_cell_length_b 7.21127380
_cell_length_c 8.80134799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.098635432025941,
3.7486097149458186,
2.5591620350973305
],
[
2.537195122681582,
0.00329531763707552,
3.754490381870485
],
[
1.350546240556474,
2.556045976509463,
0.0004935744959194332
],
[
2.5712033434949926,
2.527890619635038,
2.5279909548917043
],
... | [
[
5.093240328420304,
0,
0.011779479769478844
],
[
0.0118076656328676,
5.093226641538669,
-0.01177947976947935
],
[
0,
0,
5.09325431
]
] | [
41,
41,
41,
13,
23,
23,
23,
50
] | [
1,
1,
1
] | -0.097178 | 0 | 0.061761 | 146 | 146 | [
"Al",
"Nb",
"Sn",
"V"
] |
mp-7436 | mp-7436 | KCuTe | # generated using pymatgen
data_KCuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47260650
_cell_length_b 4.47260650
_cell_length_c 10.15758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47260650
_cell_length_b 4.47260650
_cell_length_c 10.15758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
5.078793
],
[
2.236302997501209,
1.2911303319705465,
2.5393965
],
[
5.746290112258313e-16,
2.5822606639410934,
7.618189500000001
],
[
2.236302997501209,
1.2911303319705465,
7.6181895000000015
],
[
5.746290112258... | [
[
4.472605995002418,
0,
1.2669861619269872e-15
],
[
-2.236302997501209,
3.87339099591164,
2.738681617035324e-16
],
[
0,
0,
10.157586
]
] | [
19,
19,
29,
29,
52,
52
] | [
1,
1,
1
] | -0.730387 | 0.603 | 0 | 194 | 194 | [
"K",
"Cu",
"Te"
] |
mp-777900 | mp-777900 | Li3FeF6 | # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12702980
_cell_length_b 5.12702980
_cell_length_c 9.64977100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12702980
_cell_length_b 5.12702980
_cell_length_c 9.64977100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5635149980312097,
1.4800459987205004,
0.5256712752250026
],
[
0,
0,
7.237328249999999
],
[
0,
0,
2.41244275
],
[
2.5635149980312097,
1.4800459987205004,
4.2992142247750005
],
[
-2.114124801002682e-15,
2.9600919974410016,
9.124099724775
... | [
[
5.1270299960624195,
0,
1.4523693936049802e-15
],
[
-2.563514998031212,
4.440137996161502,
3.1394003168515473e-16
],
[
0,
0,
9.649771
]
] | [
3,
3,
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.956959 | 4.0707 | 0.02833 | 163 | 163 | [
"F",
"Fe",
"Li"
] |
mp-1216242 | mp-1216242 | W2N3 | # generated using pymatgen
data_W2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01437591
_cell_length_b 5.01437591
_cell_length_c 5.38021089
_cell_angle_alpha 80.88419557
_cell_angle_beta 80.88419557
_cell_angle_gamma 119.71887366
_symmetry_Int_Tables_number 1
_chemical_formula_structural W... | # generated using pymatgen
data_W2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03566800
_cell_length_b 8.67282600
_cell_length_c 5.38021089
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.39227432
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W... | [
[
3.295924213843093,
0.025446225474164103,
-0.4912108061219217
],
[
0.7446938898538435,
1.3516130961234427,
4.782509612539458
],
[
-1.739353307189607,
2.799716772560516,
-0.49121080612192175
],
[
1.1733353835409432,
2.129593772885951,
2.0055067414490853
... | [
[
4.951045059160759,
0,
-0.7944297256196852
],
[
-2.6451199880847844,
4.185234452987611,
-0.7944297256196852
],
[
0,
0,
5.38021089
]
] | [
74,
74,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.64712 | 0 | 0 | 8 | 8 | [
"N",
"W"
] |
mp-568100 | mp-568100 | ReNCl4 | # generated using pymatgen
data_ReNCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55375976
_cell_length_b 6.55375976
_cell_length_c 6.55375976
_cell_angle_alpha 95.63047589
_cell_angle_beta 95.63047589
_cell_angle_gamma 143.49216336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ReNCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80200800
_cell_length_b 8.80200800
_cell_length_c 4.10565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.842818033283072,
2.5359050401786403e-16,
7.821222492435549
],
[
2.2373428798933683,
1.1236882733652584e-16,
7.291694446312008
],
[
2.583057657309664,
4.246638716582469,
6.211507301349797
],
[
1.6084676706785448,
5.089835859748247,
2.6126117641990305
... | [
[
3.8990461782191708,
0,
1.2860082575172054
],
[
1.9495230883111534,
6.2239595438732955,
0.643004128495261
],
[
0,
0,
6.55375976
]
] | [
75,
7,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.880314 | 1.1042 | 0.036168 | 79 | 79 | [
"Cl",
"N",
"Re"
] |
mp-23160 | mp-23160 | ThBr4 | # generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60244460
_cell_length_b 7.60244460
_cell_length_c 7.60244460
_cell_angle_alpha 107.14418842
_cell_angle_beta 107.14418842
_cell_angle_gamma 114.23280749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02882800
_cell_length_b 9.02882800
_cell_length_c 8.25525200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
4.45927573430126,
1.5231262749340635,
1.560193619600069
],
[
0,
0,
0
],
[
-1.0105952916859402,
2.3368534410650383,
1.369341291285814
],
[
-0.295112583092563,
1.9484014084109536,
5.170566711613913
],
[
0.7975795069381154,
5.667229966259365,
... | [
[
7.264637249220249,
0,
-2.241028680631824
],
[
-3.956808810455708,
6.092505099736254,
-2.241028679704252
],
[
0,
0,
7.6024446
]
] | [
90,
90,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.162958 | 3.0052 | 0.008259 | 141 | 141 | [
"Br",
"Th"
] |
mp-1224334 | mp-1224334 | HfNbC2 | # generated using pymatgen
data_HfNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61495666
_cell_length_b 5.61495666
_cell_length_c 5.61495687
_cell_angle_alpha 33.41426198
_cell_angle_beta 33.41426198
_cell_angle_gamma 33.41425750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22837224
_cell_length_b 3.22837224
_cell_length_c 15.88969755
_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
],
[
2.249427714692578,
1.376776285246918,
3.7355702688642083
],
[
3.3825994202461107,
2.070341106702905,
5.575176671844844
],
[
1.1162560091390448,
0.6832114637909307,
1.8959638658835753
]
] | [
[
3.0920922409795923,
0,
0.9280918338642081
],
[
1.4067631884055631,
2.753552570493836,
0.9280918338642082
],
[
0,
0,
5.61495687
]
] | [
72,
41,
6,
6
] | [
1,
1,
1
] | -0.727432 | 0 | 0 | 166 | 166 | [
"C",
"Hf",
"Nb"
] |
mp-1104116 | mp-1104116 | La2H5 | # generated using pymatgen
data_La2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90493772
_cell_length_b 6.90493772
_cell_length_c 6.90493772
_cell_angle_alpha 132.40954296
_cell_angle_beta 132.40954296
_cell_angle_gamma 69.58296236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57185800
_cell_length_b 5.57185800
_cell_length_c 11.34114000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5684498727924967,
0.023554288866506,
-1.0801685934147431
],
[
1.0073859354918469,
1.2266733579756293,
2.2845649265032852
],
[
4.58322174377619,
2.4769010048177647,
3.488961259591827
],
[
3.0995321430757534,
3.774237229392911,
0.124227739991415
],
[... | [
[
5.098212577284887,
0,
-2.2480725270702666
],
[
-0.9912944987172856,
5.00091058736854,
-2.2480725264350334
],
[
0,
0,
6.90493772
]
] | [
57,
57,
57,
57,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.731597 | 0 | 0 | 141 | 141 | [
"H",
"La"
] |
mp-16342 | mp-16342 | HoGe | # generated using pymatgen
data_HoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75727724
_cell_length_b 5.75727724
_cell_length_c 3.94558200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.42303482
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27398600
_cell_length_b 10.69196000
_cell_length_c 3.94558200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.9591865000000004,
3.4212459937953468,
2.8014371120833466
],
[
0.9863954999999996,
0.5474084075392903,
1.3694169324726633
],
[
2.9591865000000004,
2.326659360672043,
0.0631790787525215
],
[
0.9863954999999998,
1.6419950406625945,
4.107674965803488
]
] | [
[
3.945582,
0,
2.415972183536706e-16
],
[
6.3820830315251e-16,
3.9686544013346365,
-1.58642319544399
],
[
0,
0,
5.75727724
]
] | [
67,
67,
32,
32
] | [
1,
1,
1
] | -0.862008 | 0 | 0 | 63 | 63 | [
"Ho",
"Ge"
] |
mp-1217412 | mp-1217412 | TbZnAgAs2 | # generated using pymatgen
data_TbZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26512336
_cell_length_b 4.26512336
_cell_length_c 6.89136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999014
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TbZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26512336
_cell_length_b 4.26512336
_cell_length_c 6.89136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.132561997823865,
1.2312349988462428,
0.10942804835100073
],
[
0,
0,
4.296341306622
],
[
-2.024214873017827e-16,
2.4624699976924855,
2.525100972135001
],
[
-2.024214873017827e-16,
2.4624699976924855,
5.2352145278130005
],
[
0,
0,
1.61665... | [
[
4.265123995647729,
0,
1.208211295031699e-15
],
[
-2.132561997823865,
3.693704996538729,
2.6116348353963017e-16
],
[
0,
0,
6.891369
]
] | [
65,
30,
47,
33,
33
] | [
1,
1,
1
] | -0.620635 | 0.236 | 0.052286 | 156 | 156 | [
"Ag",
"As",
"Tb",
"Zn"
] |
mp-1187186 | mp-1187186 | SrLaHg2 | # generated using pymatgen
data_SrLaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59346354
_cell_length_b 5.59346354
_cell_length_c 5.59346354
_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_SrLaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91035200
_cell_length_b 7.91035200
_cell_length_c 7.91035200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.229387680521357,
2.283521927976948,
5.593463539999999
],
[
4.844081520782035,
3.4252828919654212,
8.39019531
],
[
1.6146938402606785,
1.141760963988474,
2.7967317699999996
]
] | [
[
4.844081520782036,
0,
2.7967317699999996
],
[
1.6146938402606772,
4.567043855953894,
2.79673177
],
[
0,
0,
5.593463539999999
]
] | [
38,
57,
80,
80
] | [
1,
1,
1
] | -0.52713 | 0 | 0 | 225 | 225 | [
"Hg",
"La",
"Sr"
] |
mp-558696 | mp-558696 | CuTeO3 | # generated using pymatgen
data_CuTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35621600
_cell_length_b 5.29051700
_cell_length_c 7.56910291
_cell_angle_alpha 51.93507318
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29051700
_cell_length_b 9.35621600
_cell_length_c 7.56910291
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.06492682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9845032514177171,
3.8136279990910054,
4.531046996912
],
[
3.9416397500811176,
0.8340029972619549,
0.1470610030880003
],
[
3.682257751255484,
2.1456220045670955,
4.825169003088001
],
[
0.7251212525920835,
5.125247006396146,
9.209154996912
],
[
1... | [
[
5.290517,
0,
3.2395073549423293e-16
],
[
-0.6237559973267999,
5.959250003658101,
3.6689226622715323e-16
],
[
0,
0,
9.356216
]
] | [
29,
29,
29,
29,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.238741 | 0 | 0.0352 | 14 | 14 | [
"Cu",
"O",
"Te"
] |
mp-1225989 | mp-1225989 | DyMn4(CrGe3)2 | # generated using pymatgen
data_DyMn4(CrGe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15909103
_cell_length_b 5.15275694
_cell_length_c 8.21046500
_cell_angle_alpha 89.99892581
_cell_angle_beta 89.99997588
_cell_angle_gamma 59.64411375
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_DyMn4(CrGe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12816727
_cell_length_b 8.94629248
_cell_length_c 8.21046500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.5577666028702395,
4.473096976025983,
0.0010282285827248915
],
[
5.121816959419975,
4.473056717750616,
6.150266248230203
],
[
3.8430079145161957,
2.2365798000049435,
2.0595488879618524
],
[
1.2789678907214872,
2.2365663805798213,
2.0599245223231684
],... | [
[
5.1281672646431655,
0,
-0.00009443283165755815
],
[
2.557715257513845,
4.473141707443057,
-0.00009660467182979302
],
[
0,
0,
8.210465
]
] | [
66,
25,
25,
25,
25,
24,
24,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.269705 | 0 | 0.015363 | 35 | 35 | [
"Cr",
"Dy",
"Ge",
"Mn"
] |
mp-1188119 | mp-1188119 | PrGaPd2 | # generated using pymatgen
data_PrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81536400
_cell_length_b 7.16092800
_cell_length_c 7.63265600
_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_PrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81536400
_cell_length_b 7.16092800
_cell_length_c 7.63265600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0353773999999993,
5.370696000000001,
0.25386213856000045
],
[
0.8723045999999997,
5.370696000000001,
4.07019013856
],
[
3.7799866,
1.790232,
7.37879386144
],
[
4.9430594,
1.790232,
3.56246586144
],
[
3.7889713373799996,
5.370696000000001,
... | [
[
5.815364,
0,
3.560883454238374e-16
],
[
-4.384803777062329e-16,
7.160928,
4.384803777062329e-16
],
[
0,
0,
7.632656
]
] | [
59,
59,
59,
59,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.846734 | 0 | 0 | 62 | 62 | [
"Ga",
"Pd",
"Pr"
] |
mp-1227329 | mp-1227329 | CaCd(CO3)2 | # generated using pymatgen
data_CaCd(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33370221
_cell_length_b 6.33370221
_cell_length_c 6.33370278
_cell_angle_alpha 46.89651270
_cell_angle_beta 46.89651270
_cell_angle_gamma 46.89650692
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaCd(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04062241
_cell_length_b 5.04062241
_cell_length_c 16.87656505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.2507806357008606,
2.113108610967284,
5.172620090103253
],
[
1.6179590333172182,
1.0517237391989709,
2.6034431246358105
],
[
4.883602238084504,
3.174493482735598,
7.741797055570696
],
[
3.0181325041747176,
4.186854234729469,
... | [
[
4.624367014525033,
0,
2.0057687001032516
],
[
1.8771942568766884,
4.226217221934569,
2.0057687001032516
],
[
0,
0,
6.33370278
]
] | [
20,
48,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.226088 | 3.3861 | 0 | 148 | 148 | [
"C",
"Ca",
"Cd",
"O"
] |
mp-1239216 | mp-1239216 | HfCrCuS4 | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06386795
_cell_length_b 6.06793485
_cell_length_c 5.94503324
_cell_angle_alpha 92.40864048
_cell_angle_beta 89.99863978
_cell_angle_gamma 89.99967036
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94503324
_cell_length_b 7.06386795
_cell_length_c 6.06793485
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.40864048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.844885779582651,
3.0312748007498898,
5.38119428387277
],
[
2.7173756257587827,
6.062507163482817,
3.432269379743526
],
[
2.84492042973005,
3.031299051045297,
1.7763541287472855
],
[
2.9723222023456985,
0.0003819421526633104,
7.051265937351442
],
[
... | [
[
5.945033238324681,
0,
0.0001411369769581471
],
[
-0.2550130078154007,
6.062573851795186,
0.000034910669878425905
],
[
0,
0,
7.06386795
]
] | [
72,
72,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.212568 | 0.4232 | 0.075685 | 3 | 3 | [
"Cr",
"Cu",
"Hf",
"S"
] |
mp-1112596 | mp-1112596 | Cs2NaAsF6 | # generated using pymatgen
data_Cs2NaAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39493796
_cell_length_b 6.39493796
_cell_length_c 6.39493796
_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_Cs2NaAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04380799
_cell_length_b 9.04380799
_cell_length_c 9.04380799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8460595763284786,
1.3053612448962322,
3.19746898
],
[
5.538178728985436,
3.916083734688695,
9.59240694
],
[
3.6921191526569572,
2.6107224897924644,
6.39493796
],
[
0,
0,
0
],
[
2.701287288373325,
4.011970350293792,
4.67876682930256
],... | [
[
5.538178728985436,
0,
3.1974689799999996
],
[
1.846059576328478,
5.221444979584926,
3.1974689800000005
],
[
0,
0,
6.394937959999999
]
] | [
55,
55,
11,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.792913 | 4.5757 | 0 | 225 | 225 | [
"As",
"Cs",
"F",
"Na"
] |
mp-11100 | mp-11100 | YbIn5Rh | # generated using pymatgen
data_YbIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68710100
_cell_length_b 4.68710100
_cell_length_c 7.55495600
_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_YbIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68710100
_cell_length_b 4.68710100
_cell_length_c 7.55495600
_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
],
[
2.3435505,
2.3435505,
2.870021618465179e-16
],
[
2.3435505,
0,
2.2665396846920003
],
[
-1.4350108092325896e-16,
2.3435505,
2.2665396846920003
],
[
2.3435505,
0,
5.288416315308
],
[
-1.4350108092325896e-16,
2.34355... | [
[
4.687101,
0,
2.870021618465179e-16
],
[
-2.870021618465179e-16,
4.687101,
2.870021618465179e-16
],
[
0,
0,
7.554956
]
] | [
70,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.377109 | 0 | 0 | 123 | 123 | [
"In",
"Rh",
"Yb"
] |
mvc-3477 | mvc-3477 | MnZnF4 | # generated using pymatgen
data_MnZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28853116
_cell_length_b 5.20248046
_cell_length_c 6.47402462
_cell_angle_alpha 115.01777986
_cell_angle_beta 114.86107121
_cell_angle_gamma 90.00414971
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50430302
_cell_length_b 5.28853116
_cell_length_c 5.20248046
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.36832899
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4700229762270705,
4.725692286627345,
3.1056187580818087
],
[
4.325863141880295,
2.3743284124540107,
-3.109008703055093
],
[
2.8752200724169534,
3.496859511302376,
0.030265911181860283
],
[
0.9730618622610292,
1.221117866429107,
2.0581016344782235
],
... | [
[
4.787738924614026,
0,
-2.0355242387202233
],
[
-0.9165947035159976,
4.741800181845073,
-2.154935501408663
],
[
0,
0,
6.298199817861315
]
] | [
25,
25,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.716052 | 3.0349 | 0.069604 | 5 | 5 | [
"F",
"Mn",
"Zn"
] |
mp-755475 | mp-755475 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71648522
_cell_length_b 4.71648522
_cell_length_c 9.48302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.47312709
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52462000
_cell_length_b 6.81250800
_cell_length_c 9.48302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04165015463799103,
0.04348789840263914,
1.649885834507
],
[
0.06579451776652633,
0.06869759137632205,
4.7415145
],
[
0.04165015463799103,
0.04348789840263914,
7.833143165493
],
[
2.134943873056646,
2.2291447187602236,
3.183367488039
],
[
2.2971... | [
[
4.71648522,
0,
2.8880142639494e-16
],
[
-0.2035201492457433,
4.712092144613625,
2.8880142639494e-16
],
[
0,
0,
9.483029
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.081874 | 1.1543 | 0.057948 | 38 | 38 | [
"Co",
"F",
"O"
] |
mp-554601 | mp-554601 | RbCuF3 | # generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14119400
_cell_length_b 4.14119400
_cell_length_c 4.14119400
_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_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14119400
_cell_length_b 4.14119400
_cell_length_c 4.14119400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.070597,
2.070597,
2.0705970000000002
],
[
0,
0,
0
],
[
2.070597,
0,
1.267874994187056e-16
],
[
0,
0,
2.070597
],
[
-1.267874994187056e-16,
2.070597,
1.267874994187056e-16
]
] | [
[
4.141194,
0,
2.535749988374112e-16
],
[
-2.535749988374112e-16,
4.141194,
2.535749988374112e-16
],
[
0,
0,
4.141194
]
] | [
37,
29,
9,
9,
9
] | [
1,
1,
1
] | -2.329106 | 0 | 0.00953 | 221 | 221 | [
"Rb",
"Cu",
"F"
] |
mp-1215817 | mp-1215817 | Zr2GaCo3 | # generated using pymatgen
data_Zr2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09210227
_cell_length_b 5.09210227
_cell_length_c 7.79540300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09210227
_cell_length_b 5.09210227
_cell_length_c 7.79540300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5460510010772452,
1.469963333936247,
4.376308062588001
],
[
-2.260861942184685e-15,
2.939926667872494,
3.4190949374120008
],
[
-2.260861942184685e-15,
2.939926667872494,
0.4786065625879999
],
[
2.5460510010772452,
1.469963333936247,
7.316796437412001
... | [
[
5.092102002154493,
0,
1.4424750981998719e-15
],
[
-2.5460510010772492,
4.409890001808741,
3.118013372943236e-16
],
[
0,
0,
7.795403
]
] | [
40,
40,
40,
40,
31,
31,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.427113 | 0 | 0.005352 | 194 | 194 | [
"Co",
"Ga",
"Zr"
] |
mp-1223797 | mp-1223797 | HoTh | # generated using pymatgen
data_HoTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13668225
_cell_length_b 6.13668225
_cell_length_c 6.13668180
_cell_angle_alpha 33.60455152
_cell_angle_beta 33.60455152
_cell_angle_gamma 33.60455858
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54785958
_cell_length_b 3.54785958
_cell_length_c 17.35418927
_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
],
[
2.469873964075377,
1.512741892432847,
4.093919496546215
]
] | [
[
3.3963941292361097,
0,
1.025578596546215
],
[
1.5433537989146449,
3.025483784865694,
1.025578596546215
],
[
0,
0,
6.1366818
]
] | [
67,
90
] | [
1,
1,
1
] | 0.023806 | 0 | 0.023806 | 166 | 166 | [
"Ho",
"Th"
] |
mp-542640 | mp-542640 | GePt | # generated using pymatgen
data_GePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73036400
_cell_length_b 5.87201700
_cell_length_c 6.18541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | # generated using pymatgen
data_GePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73036400
_cell_length_b 5.87201700
_cell_length_c 6.18541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | [
[
2.7977729999999994,
4.770091905831,
3.6302026810490005
],
[
0.9325909999999998,
1.101925094169,
2.555214318951
],
[
2.797773,
1.8340834058309998,
5.647922818951001
],
[
0.9325909999999997,
4.037933594168999,
0.5374941810490004
],
[
2.797773,
... | [
[
3.730364,
0,
2.2841891661272586e-16
],
[
-3.5955734117944217e-16,
5.872017,
3.5955734117944217e-16
],
[
0,
0,
6.185417
]
] | [
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.468649 | 0 | 0 | 62 | 62 | [
"Ge",
"Pt"
] |
mp-20286 | mp-20286 | Ba2ReNiO6 | # generated using pymatgen
data_Ba2ReNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76705114
_cell_length_b 5.76708048
_cell_length_c 5.76712600
_cell_angle_alpha 59.99932697
_cell_angle_beta 59.99996434
_cell_angle_gamma 60.00058181
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2ReNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15588845
_cell_length_b 8.15588845
_cell_length_c 8.15588845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.00006177543035261865,
3.531608426137512,
0.00003756187956118414
],
[
3.3296298616618913,
1.1772012391108517,
0.00004767346202432262
],
[
1.664781545998566,
2.354397769416747,
2.8835605783895337
],
[
0,
0,
0
],
[
0.07162644967083619,
3.4809... | [
[
4.994474847755465,
0,
-2.8834767656312144
],
[
-1.6649050966188297,
4.708804956443407,
-2.883491221813698
],
[
0,
0,
5.767044572188575
]
] | [
56,
56,
75,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.442266 | 0 | 0.033321 | 225 | 225 | [
"Ba",
"Ni",
"O",
"Re"
] |
mp-862339 | mp-862339 | Sc2GaAg | # generated using pymatgen
data_Sc2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82114313
_cell_length_b 4.82114313
_cell_length_c 4.82114313
_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_Sc2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81812600
_cell_length_b 6.81812600
_cell_length_c 6.81812600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.175232425860822,
2.952335161356146,
7.231714695000001
],
[
1.3917441419536076,
0.9841117204520491,
2.4105715650000006
],
[
0,
0,
0
],
[
2.783488283907215,
1.9682234409040973,
4.821143130000001
]
] | [
[
4.175232425860822,
0,
2.4105715650000006
],
[
1.3917441419536074,
3.9364468818081946,
2.410571565
],
[
0,
0,
4.82114313
]
] | [
21,
21,
31,
47
] | [
1,
1,
1
] | -0.470385 | 0 | 0.001164 | 225 | 225 | [
"Sc",
"Ga",
"Ag"
] |
mp-755044 | mp-755044 | CaTb2O4 | # generated using pymatgen
data_CaTb2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87604776
_cell_length_b 6.87604776
_cell_length_c 6.87604776
_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_CaTb2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72420000
_cell_length_b 9.72420000
_cell_length_c 9.72420000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.954832037795083,
4.210702114751811,
10.314071639999998
],
[
0,
0,
0
],
[
2.977416018897542,
2.105351057375906,
5.15703582
],
[
2.977416018897542,
2.105351057375906,
8.5950597
],
[
5.954832037795083,
2.105351057375906,
6.876047759999999
... | [
[
5.954832037795084,
0,
3.4380238800000007
],
[
1.9849440125983613,
5.614269486335748,
3.4380238800000003
],
[
0,
0,
6.876047759999999
]
] | [
20,
20,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.741772 | 4.2159 | 0.048219 | 227 | 227 | [
"Ca",
"O",
"Tb"
] |
mp-1216225 | mp-1216225 | Y(CuTe)3 | # generated using pymatgen
data_Y(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19113367
_cell_length_b 8.19113367
_cell_length_c 8.19113318
_cell_angle_alpha 54.21358160
_cell_angle_beta 54.21358160
_cell_angle_gamma 54.21357459
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46458633
_cell_length_b 7.46458633
_cell_length_c 20.89717351
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.590289529375564,
5.153180517579965,
9.745009322720849
],
[
1.5062069902093977,
1.0225903092827564,
5.248607086314094
],
[
3.2622936231800073,
3.8994928639560054,
4.083870715014852
],
[
6.6016429157615875,
6.060537119004289,
6.544209855500283
],
[
... | [
[
6.644667756233339,
0,
3.4012416145174718
],
[
2.4518287633516236,
6.175770826862721,
3.401241614517472
],
[
0,
0,
8.19113318
]
] | [
39,
39,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.688876 | 0.7632 | 0.031957 | 148 | 148 | [
"Cu",
"Te",
"Y"
] |
mp-1219548 | mp-1219548 | RbTi3AlO8 | # generated using pymatgen
data_RbTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98418100
_cell_length_b 7.31750857
_cell_length_c 7.33243804
_cell_angle_alpha 87.68447532
_cell_angle_beta 101.62847596
_cell_angle_gamma 101.72157613
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98418100
_cell_length_b 7.31750857
_cell_length_c 7.33243804
_cell_angle_alpha 87.68447532
_cell_angle_beta 101.62847596
_cell_angle_gamma 101.72157613
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6357961742052407,
7.1304834424217916,
7.633593099385314
],
[
3.170422510058856,
3.5131277422234057,
6.744565010671887
],
[
2.2492490194699015,
1.3999089393678024,
3.969981432248889
],
[
2.154332125186684,
5.836271267750965,
4.167312560369237
],
[
... | [
[
2.922931261053013,
0,
0.6015056807047157
],
[
1.456906952703794,
7.164910839003202,
0.2956458562557242
],
[
0,
0,
7.33243804
]
] | [
37,
22,
22,
22,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.317281 | 2.6129 | 0.034577 | 1 | 1 | [
"Al",
"O",
"Rb",
"Ti"
] |
mp-2489 | mp-2489 | UC | # generated using pymatgen
data_UC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49109790
_cell_length_b 3.49109790
_cell_length_c 3.49109790
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UC
_... | # generated using pymatgen
data_UC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93715800
_cell_length_b 4.93715800
_cell_length_c 4.93715800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UC
_... | [
[
0,
0,
0
],
[
2.0155863123323376,
1.425234749516983,
3.4910979000000006
]
] | [
[
3.023379468498506,
0,
1.7455489500000008
],
[
1.0077931561661688,
2.8504694990339647,
1.7455489500000005
],
[
0,
0,
3.4910979
]
] | [
92,
6
] | [
1,
1,
1
] | -0.12475 | 0 | 0 | 225 | 225 | [
"U",
"C"
] |
mp-1220139 | mp-1220139 | NdGePt | # generated using pymatgen
data_NdGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76278686
_cell_length_b 5.76278686
_cell_length_c 7.34335679
_cell_angle_alpha 51.48835784
_cell_angle_beta 51.48835784
_cell_angle_gamma 45.23086589
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63933399
_cell_length_b 4.43209000
_cell_length_c 7.34335679
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.41854560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6555322439175932,
1.1557120697002516,
5.224983680569278
],
[
3.3648822959588074,
4.151854795208963,
3.4857358689021574
],
[
3.872088273380299,
1.1961451140771306,
2.2421229534504277
],
[
2.148326266496101,
4.111421750832084,
6.468596596021008
],
[
... | [
[
4.103891523283441,
0,
1.6737670423297757
],
[
1.916523016592959,
5.307566864909213,
1.168925102466309
],
[
0,
0,
5.868027404675351
]
] | [
60,
60,
32,
32,
78,
78
] | [
1,
1,
1
] | -1.008405 | 0 | 0 | 12 | 12 | [
"Ge",
"Nd",
"Pt"
] |
mp-36988 | mp-36988 | Ca(AlSe2)2 | # generated using pymatgen
data_Ca(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22520408
_cell_length_b 6.22520408
_cell_length_c 10.75129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.56297609
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26628000
_cell_length_b 10.75855001
_cell_length_c 10.75129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.5769067401911805,
2.7073846061387843,
2.687823249999999
],
[
1.5769067401911805,
2.7073846061387843,
8.063469750000001
],
[
4.005858062404278,
1.2790280504012967,
5.3756465
],
[
4.017706939650074,
1.2993713383318235,
10.751293
],
[
-0.863893459... | [
[
6.22520408,
0,
3.811838125305522e-16
],
[
-3.0713905996176387,
5.4147692122775695,
3.811838125305522e-16
],
[
0,
0,
10.751293
]
] | [
20,
20,
13,
13,
13,
13,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.470667 | 2.8461 | 0 | 66 | 66 | [
"Al",
"Ca",
"Se"
] |
mp-1185317 | mp-1185317 | LiBe2Pt | # generated using pymatgen
data_LiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93218545
_cell_length_b 3.93218545
_cell_length_c 3.93218545
_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_LiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56094999
_cell_length_b 5.56094999
_cell_length_c 5.56094999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2702483280610295,
1.6053079877493759,
3.932185449999999
],
[
1.1351241640305147,
0.8026539938746879,
1.9660927250000004
],
[
3.4053724920915442,
2.407961981624064,
5.898278174999999
],
[
0,
0,
0
]
] | [
[
3.4053724920915447,
0,
1.9660927249999995
],
[
1.135124164030514,
3.2106159754987518,
1.9660927249999993
],
[
0,
0,
3.9321854499999995
]
] | [
3,
4,
4,
78
] | [
1,
1,
1
] | -0.509532 | 0 | 0 | 225 | 225 | [
"Be",
"Li",
"Pt"
] |
mp-1183324 | mp-1183324 | BaSr3 | # generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81182550
_cell_length_b 6.81182550
_cell_length_c 6.81182550
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63337601
_cell_length_b 9.63337601
_cell_length_c 9.63337601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0,
0,
0
],
[
5.899213929146636,
4.171374172969724,
10.21773825
],
[
1.966404643048879,
1.3904580576565762,
3.4059127499999997
],
[
3.9328092860977573,
2.78091611531315,
6.8118255
]
] | [
[
5.899213929146637,
0,
3.4059127499999993
],
[
1.966404643048877,
5.5618322306262975,
3.4059127500000006
],
[
0,
0,
6.811825499999999
]
] | [
56,
38,
38,
38
] | [
1,
1,
1
] | 0.00977 | 0 | 0.015435 | 225 | 225 | [
"Ba",
"Sr"
] |
mp-1246750 | mp-1246750 | NaGeN | # generated using pymatgen
data_NaGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10533300
_cell_length_b 3.10533215
_cell_length_c 10.52185600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10533258
_cell_length_b 3.10533258
_cell_length_c 10.52185600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.666668350443853e-7,
1.7928647756891443,
2.5906177313280003
],
[
1.5526661094418877,
0.8964323878445721,
7.851545731328001
],
[
-1.5526401334601008,
2.6892810277507353,
5.251521460736001
],
[
3.105306809568823,
0.000016135782981202298,
10.512449460736
... | [
[
3.105331652216941,
0,
8.796688632866273e-16
],
[
-1.5526649761082179,
2.689297163533716,
1.9014675388934344e-16
],
[
0,
0,
10.521856
]
] | [
11,
11,
32,
32,
7,
7
] | [
1,
1,
1
] | -0.256213 | 1.5043 | 0.039828 | 186 | 186 | [
"Ge",
"N",
"Na"
] |
mp-1217961 | mp-1217961 | TaAu | # generated using pymatgen
data_TaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92797800
_cell_length_b 2.92797800
_cell_length_c 4.14480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | # generated using pymatgen
data_TaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92797800
_cell_length_b 2.92797800
_cell_length_c 4.14480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
1.463989,
1.463989,
2.0724015
],
[
0,
0,
0
]
] | [
[
2.927978,
0,
1.7928694428369345e-16
],
[
-1.7928694428369345e-16,
2.927978,
1.7928694428369345e-16
],
[
0,
0,
4.144803
]
] | [
73,
79
] | [
1,
1,
1
] | -0.019694 | 0 | 0.011957 | 123 | 123 | [
"Au",
"Ta"
] |
mp-33018 | mp-33018 | Rb3Sb | # generated using pymatgen
data_Rb3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34348888
_cell_length_b 6.34348888
_cell_length_c 6.34348888
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rb3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97104801
_cell_length_b 8.97104801
_cell_length_c 8.97104801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
0,
0,
0
],
[
5.493622518704096,
3.884577736254786,
9.51523332
],
[
1.8312075062346969,
1.294859245418264,
3.1717444399999994
],
[
3.662415012469396,
2.5897184908365247,
6.34348888
]
] | [
[
5.493622518704096,
0,
3.1717444400000008
],
[
1.8312075062346986,
5.179436981673049,
3.1717444400000003
],
[
0,
0,
6.343488879999999
]
] | [
37,
37,
37,
51
] | [
1,
1,
1
] | -0.364039 | 0.6212 | 0.031635 | 225 | 225 | [
"Rb",
"Sb"
] |
mp-1228188 | mp-1228188 | Ba4Tl13Hg3 | # generated using pymatgen
data_Ba4Tl13Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86471504
_cell_length_b 6.86471504
_cell_length_c 20.17954283
_cell_angle_alpha 80.18365452
_cell_angle_beta 80.18365452
_cell_angle_gamma 45.37322125
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba4Tl13Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66716000
_cell_length_b 5.29531000
_cell_length_c 20.17954283
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.64877155
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.810922291366723,
3.107442257614755,
4.008361356601626
],
[
3.440229822220441,
6.2576426715176625,
14.363577939103429
],
[
4.320402421129232,
0.005212111869462805,
7.714108348480547
],
[
2.9590231335047665,
3.1637581844163654,
17.998966324729384
],
... | [
[
5.2495209720679545,
0,
0.6948651248104174
],
[
2.516535874022683,
6.279652854773643,
1.1650406854236135
],
[
0,
0,
20.17679904823936
]
] | [
56,
56,
56,
56,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
80,
80,
80
] | [
1,
1,
1
] | -0.278408 | 0 | 0 | 8 | 8 | [
"Ba",
"Hg",
"Tl"
] |
mp-18817 | mp-18817 | NiSeO4 | # generated using pymatgen
data_NiSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96098944
_cell_length_b 4.96098944
_cell_length_c 6.37780900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.00838057
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47570200
_cell_length_b 8.27419800
_cell_length_c 6.37780900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.1889045
],
[
2.5570946227306486,
1.5908504555610345,
1.5944522500000002
],
[
0.464813883606294,
2.9754808241969206,
4.78335675
],
[
0.9235367292947351,
1.029415458383514,
1.5944522499999993
],
[
2.098371777042... | [
[
4.96098944,
0,
3.03772991914991e-16
],
[
-1.9390809336630572,
4.5663312797579545,
3.03772991914991e-16
],
[
0,
0,
6.377809
]
] | [
28,
28,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.189071 | 2.1076 | 0 | 63 | 63 | [
"Ni",
"Se",
"O"
] |
mp-20137 | mp-20137 | Dy(GePt)2 | # generated using pymatgen
data_Dy(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82452776
_cell_length_b 5.82452776
_cell_length_c 5.82452776
_cell_angle_alpha 135.76758784
_cell_angle_beta 135.76758784
_cell_angle_gamma 64.33985339
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38571000
_cell_length_b 4.38571000
_cell_length_c 9.86060800
_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
],
[
2.1180175627017768,
2.502168647889927,
-0.6127089989778253
],
[
1.273990884741389,
1.5050583647810365,
3.134917156209299
],
[
2.879511619329496,
1.0018067531677408,
1.2611040788408936
],
[
0.5124968281136693,
3.0054202595032233,
... | [
[
4.06301901493741,
0,
-1.6511598009339483
],
[
-0.6710105674942441,
4.007227012670964,
-1.6511598018345763
],
[
0,
0,
5.824527759999999
]
] | [
66,
32,
32,
78,
78
] | [
1,
1,
1
] | -0.792477 | 0 | 0.073882 | 139 | 139 | [
"Dy",
"Ge",
"Pt"
] |
mp-1206278 | mp-1206278 | NdInCu4 | # generated using pymatgen
data_NdInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20028389
_cell_length_b 5.20028389
_cell_length_c 5.20028389
_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_NdInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35431201
_cell_length_b 7.35431201
_cell_length_c 7.35431201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.50357795563096,
3.184510512028901,
7.800425835
],
[
0,
0,
0
],
[
4.511612338703807,
1.58941467263772,
5.20028389
],
[
3.002385303753973,
3.7237840141639067,
5.20028389
],
[
2.247771786279058,
1.58941467263772,
3.89325493765518
],
[
... | [
[
4.503577955630961,
0,
2.6001419450000003
],
[
1.5011926518769863,
4.246014016038535,
2.6001419450000003
],
[
0,
0,
5.20028389
]
] | [
60,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.223817 | 0.1056 | 0 | 216 | 216 | [
"Cu",
"In",
"Nd"
] |
mp-1025348 | mp-1025348 | TlPPd5 | # generated using pymatgen
data_TlPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00424700
_cell_length_b 4.00424700
_cell_length_c 7.11573700
_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_TlPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00424700
_cell_length_b 4.00424700
_cell_length_c 7.11573700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0021235,
2.0021235,
2.451894135772696e-16
],
[
0,
0,
3.5578685
],
[
0,
0,
0
],
[
2.0021235,
0,
4.958658254346
],
[
-1.225947067886348e-16,
2.0021235,
4.958658254346
],
[
2.0021235,
0,
2.157078745654
],
[
-1.22594... | [
[
4.004247,
0,
2.451894135772696e-16
],
[
-2.451894135772696e-16,
4.004247,
2.451894135772696e-16
],
[
0,
0,
7.115737
]
] | [
81,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.418607 | 0 | 0 | 123 | 123 | [
"Tl",
"P",
"Pd"
] |
mp-1226873 | mp-1226873 | Ce2B4(IrRh)3 | # generated using pymatgen
data_Ce2B4(IrRh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10181900
_cell_length_b 5.51779414
_cell_length_c 9.55129516
_cell_angle_alpha 89.98650980
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce2B4(IrRh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51779414
_cell_length_b 3.10181900
_cell_length_c 9.55129516
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01349020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-3.3782283872853496e-16,
5.517065638251623,
9.55056926976456
],
[
-1.6898203365864862e-16,
2.759686038069107,
4.7783222182667275
],
[
-3.3785763907456973e-16,
5.51763397103229,
3.1850641714848633
],
[
-1.6897696564709017e-16,
2.759603271159301,
7.9617115... | [
[
3.101819,
0,
1.8993163549422218e-16
],
[
-3.378674372302494e-16,
5.517793987057915,
0.0012991558270488638
],
[
0,
0,
9.55129516
]
] | [
58,
58,
5,
5,
5,
5,
77,
77,
77,
45,
45,
45
] | [
1,
1,
1
] | -0.68293 | 0 | 0.001356 | 10 | 10 | [
"B",
"Ce",
"Ir",
"Rh"
] |
mp-30336 | mp-30336 | Al4W | # generated using pymatgen
data_Al4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30210057
_cell_length_b 9.30210057
_cell_length_c 5.24444256
_cell_angle_alpha 87.17445496
_cell_angle_beta 87.17445496
_cell_angle_gamma 147.02657255
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27974200
_cell_length_b 17.83930000
_cell_length_c 5.24444256
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.00306301
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4045591069669268,
4.266536531383511,
1.4130801199234346
],
[
1.2074176273045214,
2.4802891017583466,
0.783382684042621
],
[
3.813653830639886,
1.3162866184286992,
2.0026661781200197
],
[
3.9434706984546946,
2.083842187621697,
8.674503238654614
],
[... | [
[
5.238066674288434,
0,
0.25852520350687586
],
[
0.8442604758903788,
4.991776808570258,
1.498353805998503
],
[
0,
0,
9.302100570000002
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74,
74
] | [
1,
1,
1
] | -0.15255 | 0 | 0.001787 | 8 | 8 | [
"Al",
"W"
] |
mp-1210617 | mp-1210617 | MgTlCl3 | # generated using pymatgen
data_MgTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07139200
_cell_length_b 7.16081700
_cell_length_c 10.10526500
_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_MgTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07139200
_cell_length_b 7.16081700
_cell_length_c 10.10526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.535696,
3.5804085,
4.3573572991615383e-16
],
[
0,
0,
5.0526325
],
[
3.535696,
3.5804085,
5.0526325
],
[
0.1201995212159998,
3.2139966549269996,
2.52631625
],
[
6.951192478784001,
3.946820345073,
7.57894875
... | [
[
7.071392,
0,
4.3299787891581006e-16
],
[
-4.384735809164976e-16,
7.160817,
4.384735809164976e-16
],
[
0,
0,
10.105265
]
] | [
12,
12,
12,
12,
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.870611 | 4.4363 | 0.018263 | 62 | 62 | [
"Cl",
"Mg",
"Tl"
] |
mp-1186587 | mp-1186587 | PmHo3 | # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02580500
_cell_length_b 5.02580500
_cell_length_c 5.02580500
_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_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02580500
_cell_length_b 5.02580500
_cell_length_c 5.02580500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.5129025,
2.5129025,
3.077418003194382e-16
],
[
2.5129025,
0,
2.5129025
],
[
-1.538709001597191e-16,
2.5129025,
2.5129025
]
] | [
[
5.025805,
0,
3.077418003194382e-16
],
[
-3.077418003194382e-16,
5.025805,
3.077418003194382e-16
],
[
0,
0,
5.025805
]
] | [
61,
67,
67,
67
] | [
1,
1,
1
] | 0.02125 | 0 | 0.02125 | 221 | 221 | [
"Ho",
"Pm"
] |
mp-1023509 | mp-1023509 | Mg15Si | # generated using pymatgen
data_Mg15Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31760439
_cell_length_b 6.31760439
_cell_length_c 10.23417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000404
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg15Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31760439
_cell_length_b 6.31760439
_cell_length_c 10.23417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.0101551535984864e-15,
3.647470669443811,
5.117088000000001
],
[
4.753475810843807,
0.9030499070175724,
1.5580940806907713e-15
],
[
4.733297383654335,
0.9147035758064452,
5.117088000000002
],
[
3.158802002109072,
3.665106190130571,
1.753385310171259e-1... | [
[
6.317604004218148,
0,
1.7896315612917274e-15
],
[
-3.1588020021090757,
5.471206004165715,
3.8684169972463837e-16
],
[
0,
0,
10.234176
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14
] | [
1,
1,
1
] | 0.030404 | 0 | 0.072409 | 187 | 187 | [
"Mg",
"Si"
] |
mp-510557 | mp-510557 | CsN3 | # generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25028808
_cell_length_b 6.25028808
_cell_length_c 6.25028808
_cell_angle_alpha 115.30323896
_cell_angle_beta 115.30323896
_cell_angle_gamma 98.34782191
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68863200
_cell_length_b 6.68863200
_cell_length_c 8.17244200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
3.1126758182960677,
3.8820503986463404,
1.3357145982690313
],
[
4.804642189526125,
1.2940167995487801,
-1.3357145981163436
],
[
1.1333463163405202,
2.5880335990975603,
-1.789429441769141
],
[
0.7075731308187039,
3.2392967261088668,
3.56026027332254
],
... | [
[
5.6506253751411535,
0,
-2.671429196309031
],
[
-3.383932742460113,
5.1760671981951205,
-0.9074296872292508
],
[
0,
0,
6.25028808
]
] | [
55,
55,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.418123 | 4.261 | 0 | 140 | 140 | [
"Cs",
"N"
] |
mp-975789 | mp-975789 | PrTmMg2 | # generated using pymatgen
data_PrTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41701777
_cell_length_b 5.41701777
_cell_length_c 5.41701777
_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_PrTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66082000
_cell_length_b 7.66082000
_cell_length_c 7.66082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.127516667714486,
2.2114882440148675,
5.417017769999998
],
[
0,
0,
0
],
[
4.691275001571729,
3.317232366022302,
8.125526655
],
[
1.563758333857243,
1.105744122007434,
2.7085088849999996
]
] | [
[
4.6912750015717295,
0,
2.7085088849999996
],
[
1.5637583338572423,
4.422976488029736,
2.7085088849999996
],
[
0,
0,
5.41701777
]
] | [
59,
69,
12,
12
] | [
1,
1,
1
] | -0.087517 | 0 | 0.003703 | 225 | 225 | [
"Mg",
"Pr",
"Tm"
] |
mp-15206 | mp-15206 | Ho2Si5Ni3 | # generated using pymatgen
data_Ho2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84993717
_cell_length_b 7.84993717
_cell_length_c 7.84993717
_cell_angle_alpha 137.93990181
_cell_angle_beta 104.87580244
_cell_angle_gamma 90.04771584
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63401800
_cell_length_b 9.57097200
_cell_length_c 11.09686400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.39266158990896,
2.665097775369606,
9.52343171849727
],
[
2.1093173304582247,
4.582530244236631,
2.3635875086242883
],
[
3.5557285531612357,
0.7605225986093608,
6.451385374325204
],
[
3.9462503672059492,
6.487105420996876,
5.435633852796353
],
[
... | [
[
5.258749298865487,
0,
2.021809736185497
],
[
2.2432296215016985,
7.247628019606237,
2.0152723209490873
],
[
0,
0,
7.849937169986973
]
] | [
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.752205 | 0 | 0.006294 | 72 | 72 | [
"Ho",
"Ni",
"Si"
] |
mp-7541 | mp-7541 | SnP3 | # generated using pymatgen
data_SnP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60695610
_cell_length_b 5.60695610
_cell_length_c 5.60695501
_cell_angle_alpha 83.85152475
_cell_angle_beta 83.85152475
_cell_angle_gamma 83.85152679
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49276756
_cell_length_b 7.49276756
_cell_length_c 10.70125614
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5730577292477284,
1.42757083992032,
1.7516161712718503
],
[
4.54096174801979,
4.120983264718934,
5.056408218891081
],
[
1.8434429861089952,
4.434382246211273,
5.1131542090294175
],
[
4.8862999101542925,
4.434382246211273,
2.380484786547323
],
[
... | [
[
5.574703112573436,
0,
0.6005346900814654
],
[
0.5393163646940823,
5.548554104639254,
0.6005346900814653
],
[
0,
0,
5.60695501
]
] | [
50,
50,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.005363 | 0 | 0.013244 | 166 | 166 | [
"Sn",
"P"
] |
mp-21500 | mp-21500 | Yb2InCu2 | # generated using pymatgen
data_Yb2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51486100
_cell_length_b 7.51486100
_cell_length_c 3.73790000
_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_Yb2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51486100
_cell_length_b 7.51486100
_cell_length_c 3.73790000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8689499999999997,
5.086884559509999,
1.3294540595100002
],
[
1.8689499999999997,
1.32945405951,
2.4279764404899997
],
[
1.8689499999999992,
6.18540694049,
5.08688455951
],
[
1.8689499999999994,
2.4279764404899993,
6.18540694049
],
[
0,
0,
... | [
[
3.7379,
0,
2.2888036352664455e-16
],
[
-4.601525234843638e-16,
7.514861,
4.601525234843638e-16
],
[
0,
0,
7.514861
]
] | [
70,
70,
70,
70,
49,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.365234 | 0 | 0.009264 | 127 | 127 | [
"Cu",
"In",
"Yb"
] |
mp-756312 | mp-756312 | Li4MgNi3O8 | # generated using pymatgen
data_Li4MgNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82465440
_cell_length_b 5.82465440
_cell_length_c 5.82465379
_cell_angle_alpha 59.49600628
_cell_angle_beta 59.49600628
_cell_angle_gamma 59.49599731
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4MgNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78022624
_cell_length_b 5.78022624
_cell_length_c 14.32153342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.35408898916553,
2.3627390281426766,
2.868068417472351
],
[
4.198934974236255,
4.725478056285354,
4.3021026262085265
],
[
0,
0,
0
],
[
0.8448459850707245,
2.3627390281426766,
1.4340342087361753
],
[
3.35408898916553,
2.3627390281426766,
... | [
[
5.018486008189611,
0,
2.868068417472351
],
[
1.6896919701414492,
4.725478056285354,
2.868068417472351
],
[
0,
0,
5.82465379
]
] | [
3,
3,
3,
3,
12,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.706992 | 0 | 0.019075 | 166 | 166 | [
"Li",
"Mg",
"Ni",
"O"
] |
mp-1222521 | mp-1222521 | LuUTe6 | # generated using pymatgen
data_LuUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.91550742
_cell_length_b 12.91550742
_cell_length_c 4.35239800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.64246426
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LuUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34281600
_cell_length_b 25.46333201
_cell_length_c 4.35239800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.561620474555261,
4.352398,
7.9674230582587535
],
[
0.7178808324657101,
2.176199,
4.209167041563549
],
[
1.8224772069382476,
4.352398,
10.685772131702208
],
[
2.4587193759468557,
2.176199,
1.5007579177203032
],
[
3.0210757718770136,
4.352398... | [
[
4.2809996569008835,
0,
-0.7301320111876153
],
[
1.6663454748072256e-15,
4.352398,
2.665075139657671e-16
],
[
0,
0,
12.91550742
]
] | [
71,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.953038 | 0 | 0.049487 | 38 | 38 | [
"Lu",
"Te",
"U"
] |
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