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-1211358 | mp-1211358 | LaSbIr | # generated using pymatgen
data_LaSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66616700
_cell_length_b 7.56493800
_cell_length_c 8.02716000
_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_LaSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66616700
_cell_length_b 7.56493800
_cell_length_c 8.02716000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1665417499999997,
3.942664127088,
1.5167960992800003
],
[
3.49962525,
3.622273872912,
6.510363900720001
],
[
3.4996252499999994,
7.404742872912,
5.530376099280001
],
[
1.16654175,
0.160195127088,
2.49678390072
],
[
1.1665417499999997,
5.073... | [
[
4.666167,
0,
2.8572032404185036e-16
],
[
-4.63218855372409e-16,
7.564938,
4.63218855372409e-16
],
[
0,
0,
8.02716
]
] | [
57,
57,
57,
57,
51,
51,
51,
51,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.894076 | 0 | 0.048334 | 62 | 62 | [
"Ir",
"La",
"Sb"
] |
mp-1247234 | mp-1247234 | MgTiInS4 | # generated using pymatgen
data_MgTiInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62260080
_cell_length_b 7.56675266
_cell_length_c 7.56965300
_cell_angle_alpha 58.22428390
_cell_angle_beta 59.73188741
_cell_angle_gamma 59.79607046
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgTiInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36417264
_cell_length_b 7.62260080
_cell_length_c 10.80660777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0650407701913922,
5.459086023483124,
1.9013600716936434
],
[
1.078925971248033,
0.7709396292705175,
1.9344290356886285
],
[
1.0714846715655455,
3.114872672523481,
5.700860170620798
],
[
-2.14575435560688,
3.115358539215059,
7.490600743113943
],
[
... | [
[
6.4350828150990536,
0,
-3.5806071905990358
],
[
-4.290933610161185,
6.2290601484306345,
-0.15137340181229506
],
[
0,
0,
7.56675266
]
] | [
12,
12,
22,
22,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.327119 | 0 | 0.072573 | 74 | 74 | [
"In",
"Mg",
"S",
"Ti"
] |
mp-510580 | mp-510580 | NdNiSnH | # generated using pymatgen
data_NdNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38504800
_cell_length_b 7.24421300
_cell_length_c 8.46944300
_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_NdNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38504800
_cell_length_b 7.24421300
_cell_length_c 8.46944300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.288786,
0.094450049094,
5.834616221586001
],
[
1.0962619999999996,
7.149762950906,
2.6348267784140003
],
[
1.0962619999999998,
3.527656450906,
1.5998947215860002
],
[
3.2887859999999995,
3.7165565490940002,
6.869548278414
],
[
3.288785999999999... | [
[
4.385048,
0,
2.6850674986537516e-16
],
[
-4.4358011313958227e-16,
7.244213,
4.4358011313958227e-16
],
[
0,
0,
8.469443
]
] | [
60,
60,
60,
60,
28,
28,
28,
28,
50,
50,
50,
50,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.640963 | 0 | 0 | 62 | 62 | [
"H",
"Nd",
"Ni",
"Sn"
] |
mp-712 | mp-712 | YCu | # generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47907200
_cell_length_b 3.47907200
_cell_length_c 3.47907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu... | # generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47907200
_cell_length_b 3.47907200
_cell_length_c 3.47907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu... | [
[
0,
0,
0
],
[
1.739536,
1.739536,
1.7395360000000002
]
] | [
[
3.479072,
0,
2.1303171944015902e-16
],
[
-2.1303171944015902e-16,
3.479072,
2.1303171944015902e-16
],
[
0,
0,
3.479072
]
] | [
39,
29
] | [
1,
1,
1
] | -0.244927 | 0 | 0.013635 | 221 | 221 | [
"Y",
"Cu"
] |
mp-755897 | mp-755897 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68296342
_cell_length_b 5.68296342
_cell_length_c 7.37626793
_cell_angle_alpha 73.07463906
_cell_angle_beta 73.07463906
_cell_angle_gamma 74.11225015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07052800
_cell_length_b 6.84907400
_cell_length_c 7.37626793
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.39517027
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3516982623403715,
3.5291328127828527,
8.337543652262088
],
[
4.530582711228228,
3.6742042171423983,
4.797034423503587
],
[
0,
0,
0
],
[
0,
0,
3.688133965
],
[
2.207813632634398,
1.7904889231104337,
2.3476374729306073
],
[
2.0289... | [
[
5.436804815305403,
0,
1.6544565975963479
],
[
1.1227070796693657,
5.3196217358932865,
1.6544565975963479
],
[
0,
0,
7.37626793
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.062251 | 0.3551 | 0.077571 | 12 | 12 | [
"Co",
"F",
"O"
] |
mp-1221653 | mp-1221653 | MnNb4(CS2)2 | # generated using pymatgen
data_MnNb4(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34451900
_cell_length_b 5.77382100
_cell_length_c 8.96825745
_cell_angle_alpha 78.36066709
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnNb4(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77382100
_cell_length_b 3.34451900
_cell_length_c 8.96825745
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.63933291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.6722594999999998,
2.07747788218704,
5.2167077419369745
],
[
-3.052566657293895e-16,
4.98521967218501,
4.63216552693586
],
[
1.6722594999999998,
3.5776159271874217,
2.5866793516646682
],
[
-4.101796089703285e-17,
0.6698741371894... | [
[
3.344519,
0,
2.0479272440187533e-16
],
[
-3.4627462662642235e-16,
5.655093809374462,
-1.1648703563983578
],
[
0,
0,
8.96825745
]
] | [
25,
41,
41,
41,
41,
6,
6,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.988597 | 0 | 0.024639 | 10 | 10 | [
"C",
"Mn",
"Nb",
"S"
] |
mp-20040 | mp-20040 | EuBPd3 | # generated using pymatgen
data_EuBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37655500
_cell_length_b 4.37655500
_cell_length_c 4.37655500
_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_EuBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37655500
_cell_length_b 4.37655500
_cell_length_c 4.37655500
_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
],
[
2.1882775,
2.1882775,
2.1882775000000003
],
[
-1.339933518010586e-16,
2.1882775,
2.1882775
],
[
2.1882775,
2.1882775,
2.679867036021172e-16
],
[
2.1882775,
0,
2.1882775
]
] | [
[
4.376555,
0,
2.679867036021172e-16
],
[
-2.679867036021172e-16,
4.376555,
2.679867036021172e-16
],
[
0,
0,
4.376555
]
] | [
63,
5,
46,
46,
46
] | [
1,
1,
1
] | -0.512023 | 0 | 0.053447 | 221 | 221 | [
"Eu",
"B",
"Pd"
] |
mp-1105628 | mp-1105628 | NaMn(GeO3)2 | # generated using pymatgen
data_NaMn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68838311
_cell_length_b 6.69050022
_cell_length_c 6.69050437
_cell_angle_alpha 83.00778800
_cell_angle_beta 78.59493967
_cell_angle_gamma 78.59493244
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaMn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02117732
_cell_length_b 8.86720300
_cell_length_c 5.68838311
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.31004425
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.131162210748057,
5.2318611631762195,
2.8291796405782232
],
[
1.630254068208879,
1.3022316243729806,
5.800632110073467
],
[
4.667476040945639,
2.675835144264361,
5.127794467803364
],
[
2.093954946201466,
3.858277245563202,
3.5020085949185717
],
[
... | [
[
5.576058669190948,
0,
1.1248431552326557
],
[
1.185357609765989,
6.5340927875492,
0.8144642254190336
],
[
0,
0,
6.69050437
]
] | [
11,
11,
25,
25,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.108279 | 0.9486 | 0.010586 | 15 | 15 | [
"Ge",
"Mn",
"Na",
"O"
] |
mp-1232042 | mp-1232042 | Ce2MgSe4 | # generated using pymatgen
data_Ce2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65514712
_cell_length_b 7.65514712
_cell_length_c 7.65514712
_cell_angle_alpha 111.42184828
_cell_angle_beta 111.42184828
_cell_angle_gamma 105.63668275
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62533801
_cell_length_b 8.62533801
_cell_length_c 9.25268601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.988737977314434,
2.365938650894792,
1.2822697086210773
],
[
-0.07888048684129424,
1.5459863337012223,
3.943255402048612
],
[
-0.6285712461467147,
5.5205235187545165,
2.9115849440320996
],
[
4.345501973575117,
3.185890968088363,
-2.5453038515161244
],... | [
[
7.1263036200829815,
0,
-2.7959031026485452
],
[
-3.8129095111322107,
6.309169735719447,
-2.063340915758622
],
[
0,
0,
7.6551471200000005
]
] | [
58,
58,
58,
58,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.855999 | 0.0108 | 0.074624 | 122 | 122 | [
"Ce",
"Mg",
"Se"
] |
mp-1079217 | mp-1079217 | LaGa2Ni | # generated using pymatgen
data_LaGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05551195
_cell_length_b 9.05551195
_cell_length_c 4.22499100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.56584305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29462600
_cell_length_b 17.59446999
_cell_length_c 4.22499100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.224991000000001,
3.584094927870293,
5.62801362238055
],
[
4.224991,
0.5880418129324413,
2.4091234109564295
],
[
4.224991,
2.086068370401367,
8.54632449166849
],
[
2.1124955,
0,
1.2935304261440938e-16
],
[
2.1124955000000005,
2.9572146940177... | [
[
4.224991,
0,
2.5870608522881875e-16
],
[
6.7093075904329385e-16,
4.172136740802734,
-1.018374916663021
],
[
0,
0,
9.05551195
]
] | [
57,
57,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.624038 | 0 | 0 | 65 | 65 | [
"Ga",
"La",
"Ni"
] |
mp-10129 | mp-10129 | TmNi4B | # generated using pymatgen
data_TmNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92996754
_cell_length_b 4.92996754
_cell_length_c 6.94001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92996754
_cell_length_b 4.92996754
_cell_length_c 6.94001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.4700055
],
[
0,
0,
0
],
[
-1.2324919991964312,
2.1347384988049933,
4.9171365937200004
],
[
8.881784197001252e-16,
4.269476997609987,
4.917136593720001
],
[
8.881784197001252e-16,
4.269476997609987,
2.0228744062800006
],
[
... | [
[
4.929967996785727,
0,
1.3965462724974613e-15
],
[
-2.4649839983928628,
4.269476997609987,
3.0187344838806754e-16
],
[
0,
0,
6.940011
]
] | [
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.51271 | 0 | 0 | 191 | 191 | [
"B",
"Ni",
"Tm"
] |
mp-755887 | mp-755887 | La2S2O | # generated using pymatgen
data_La2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37316200
_cell_length_b 7.23036800
_cell_length_c 8.70065853
_cell_angle_alpha 81.45404267
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23036800
_cell_length_b 7.37316200
_cell_length_c 8.70065853
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.54595733
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7730219005107914,
3.2752617846679994,
7.2439831532607375
],
[
5.348066463023477,
0.41131921533199994,
6.706757195302191
],
[
2.2352608622654317,
6.362677521062,
4.713523319272969
],
[
5.810305424778117,
4.697065478938,
4.176297361314423
],
[
1.... | [
[
7.150089125025373,
0,
-1.0744519159170922
],
[
-4.514759621447448e-16,
7.373162,
4.514759621447448e-16
],
[
0,
0,
8.70065853
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.028906 | 2.4295 | 0.002851 | 14 | 14 | [
"La",
"O",
"S"
] |
mp-19105 | mp-19105 | Na3MoNO3 | # generated using pymatgen
data_Na3MoNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70763600
_cell_length_b 6.29386000
_cell_length_c 7.35565000
_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_Na3MoNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70763600
_cell_length_b 6.29386000
_cell_length_c 7.35565000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.923525358468,
5.2574815431,
5.009421957903828e-16
],
[
2.911858950484,
2.06638123362,
5.4768551657
],
[
2.911858950484,
2.06638123362,
1.8787948343
],
[
0.05804095048399974,
4.22747876638,
1.7990301657
],
[
0.06970735846799993,
1.0363784568... | [
[
5.707636,
0,
3.494919079049101e-16
],
[
-3.85387775164078e-16,
6.29386,
3.85387775164078e-16
],
[
0,
0,
7.35565
]
] | [
11,
11,
11,
11,
11,
11,
42,
42,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.618161 | 3.5728 | 0.03224 | 31 | 31 | [
"Mo",
"N",
"Na",
"O"
] |
mp-1185750 | mp-1185750 | Mg2AgHg | # generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81793145
_cell_length_b 4.81793145
_cell_length_c 4.81793145
_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_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81358400
_cell_length_b 6.81358400
_cell_length_c 6.81358400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.172451029391994,
2.9503684170518705,
7.226897174999999
],
[
1.3908170097973311,
0.9834561390172897,
2.4089657249999994
],
[
2.7816340195946627,
1.9669122780345807,
4.81793145
],
[
0,
0,
0
]
] | [
[
4.172451029391994,
0,
2.408965725
],
[
1.3908170097973307,
3.9338245560691605,
2.408965725
],
[
0,
0,
4.817931449999999
]
] | [
12,
12,
47,
80
] | [
1,
1,
1
] | -0.234271 | 0 | 0 | 225 | 225 | [
"Ag",
"Hg",
"Mg"
] |
mp-1087546 | mp-1087546 | O2 | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05038508
_cell_length_b 6.05038508
_cell_length_c 4.50086592
_cell_angle_alpha 71.60149973
_cell_angle_beta 71.60149973
_cell_angle_gamma 97.98026776
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_... | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94039200
_cell_length_b 9.13120000
_cell_length_c 4.50086592
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.75046524
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
... | [
[
1.6666760807353225,
0.03828230220732828,
3.7376090932725483
],
[
-0.20901745899164786,
1.5987995927206309,
5.615324816358154
],
[
0.31220328175449363,
5.4978423843188144,
0.05220640774250675
],
[
2.187896821481463,
3.9373250938055118,
-1.8255093153430981... | [
[
4.270800888640093,
0,
-1.420582204382567
],
[
-2.2919215261502783,
5.536124686526143,
-0.8399873746023776
],
[
0,
0,
6.05038508
]
] | [
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | 0.017993 | 0 | 0.017993 | 15 | 15 | [
"O"
] |
mp-692 | mp-692 | Tb2C | # generated using pymatgen
data_Tb2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55757283
_cell_length_b 6.55757283
_cell_length_c 6.55757244
_cell_angle_alpha 31.95639363
_cell_angle_beta 31.95639363
_cell_angle_gamma 31.95639052
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_Tb2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61022612
_cell_length_b 3.61022612
_cell_length_c 18.65247004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7446803974130987,
2.2802480479412575,
6.594685283618295
],
[
1.319167938423885,
0.8032808670603145,
1.9504715050328147
],
[
0,
0,
0
]
] | [
[
3.470750722256756,
0,
0.9937921743255541
],
[
1.5930976135802282,
3.083528915001572,
0.993792174325554
],
[
0,
0,
6.55757244
]
] | [
65,
65,
6
] | [
1,
1,
1
] | -0.252116 | 0 | 0 | 166 | 166 | [
"Tb",
"C"
] |
mp-561149 | mp-561149 | Ce2O3 | # generated using pymatgen
data_Ce2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45217632
_cell_length_b 7.45217632
_cell_length_c 8.98373040
_cell_angle_alpha 80.08850419
_cell_angle_beta 80.08850419
_cell_angle_gamma 28.78568214
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ce2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43656801
_cell_length_b 3.70475800
_cell_length_c 8.98373040
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.23606037
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2356852937509545e-15,
5.208608846015607,
3.644465167615561
],
[
1.2149014107834886e-15,
4.421509781307504,
6.936788099480453
],
[
1.8523790004099037,
1.894788665925116,
4.056546350258088
],
[
-2.91897358024399e-16,
0.4675598310309612,
7.22951127575348
... | [
[
3.704758000819807,
0,
2.268510013659762e-16
],
[
-1.8523790004099017,
7.1033975119407256,
-1.2827188821263515
],
[
0,
0,
8.9837304
]
] | [
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.72806 | 0 | 0.041735 | 12 | 12 | [
"Ce",
"O"
] |
mp-1018724 | mp-1018724 | HoCuSn | # generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52306955
_cell_length_b 4.52306955
_cell_length_c 7.30075700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999337
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52306955
_cell_length_b 4.52306955
_cell_length_c 7.30075700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.6503785
],
[
0,
0,
0
],
[
2.261535001633858,
1.3056976675122407,
5.475567750000001
],
[
7.948060726878291e-16,
2.611395335024482,
1.8251892499999998
],
[
2.261535001633858,
1.3056976675122407,
1.8251892500000002
],
[
7.948... | [
[
4.523070003267715,
0,
1.2812814520149006e-15
],
[
-2.261535001633857,
3.9170930025367223,
2.7695813233641797e-16
],
[
0,
0,
7.300757
]
] | [
67,
67,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.549915 | 0 | 0.046355 | 194 | 194 | [
"Ho",
"Cu",
"Sn"
] |
mp-989401 | mp-989401 | CaMoN3 | # generated using pymatgen
data_CaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53527100
_cell_length_b 4.29575700
_cell_length_c 8.84143300
_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_CaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53527100
_cell_length_b 4.29575700
_cell_length_c 8.84143300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7676354999999997,
2.1478785,
7.2111346448310005
],
[
1.7676355,
0,
1.6890496774540003
],
[
0,
0,
5.4114079090830005
],
[
-1.3151962649912093e-16,
2.1478785,
3.576660257222
],
[
0,
0,
3.4563195126590003
],
[
1.7676354999999997,
... | [
[
3.535271,
0,
2.164729157134231e-16
],
[
-2.6303925299824185e-16,
4.295757,
2.6303925299824185e-16
],
[
0,
0,
8.841433
]
] | [
20,
20,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.746454 | 0 | 0.046883 | 25 | 25 | [
"Ca",
"Mo",
"N"
] |
mp-573 | mp-573 | Ni3Se4 | # generated using pymatgen
data_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24691109
_cell_length_b 6.24691109
_cell_length_c 6.19680170
_cell_angle_alpha 61.02872400
_cell_angle_beta 61.02872400
_cell_angle_gamma 34.20305598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.94140999
_cell_length_b 3.67400600
_cell_length_c 6.19680170
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.44946442
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9333583155851877,
3.8507261435676834,
0.03697204018245375
],
[
0.6547166813526839,
1.4913908552665445,
2.1279879036576297
],
[
2.595243073561372,
2.89616996763099,
2.1882579302542804
],
[
-0.007168076623501393,
2.44594703120323... | [
[
3.511560457378883,
0,
-1.0803995666858393
],
[
-0.923485460441012,
5.342116998834228,
-3.0015515794740764
],
[
0,
0,
6.24691109
]
] | [
28,
28,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.545331 | 0 | 0.031666 | 12 | 12 | [
"Ni",
"Se"
] |
mp-1105621 | mp-1105621 | Pr2Co17 | # generated using pymatgen
data_Pr2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34281642
_cell_length_b 6.34281642
_cell_length_c 6.34281697
_cell_angle_alpha 82.98599402
_cell_angle_beta 82.98599402
_cell_angle_gamma 82.98600227
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40459385
_cell_length_b 8.40459385
_cell_length_c 12.25439969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.394084658526486,
2.1462993370462113,
2.7066875404830366
],
[
4.586344178099603,
4.111662231267761,
5.185197022593831
],
[
0,
0,
3.171408485
],
[
0.34253997772037953,
3.1289807841569868,
6.730083868269217
],
[
3.1476744405926653,
2.082714602... | [
[
6.295348881185331,
0,
0.7745337965384339
],
[
0.6850799554407591,
6.2579615683139735,
0.7745337965384339
],
[
0,
0,
6.34281697
]
] | [
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.038058 | 0 | 0 | 166 | 166 | [
"Co",
"Pr"
] |
mp-1101790 | mp-1101790 | CrNiP | # generated using pymatgen
data_CrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52655000
_cell_length_b 5.83280400
_cell_length_c 6.82620200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52655000
_cell_length_b 5.83280400
_cell_length_c 6.82620200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.6449124999999998,
2.725208517684,
1.1704888569400005
],
[
2.6449124999999993,
5.641610517684001,
2.2426121430600006
],
[
0.8816374999999997,
3.1075954823160004,
5.655713143060001
],
[
0.8816375,
0.19119348231600003,
4.583589856940001
],
[
2.644... | [
[
3.52655,
0,
2.159389084766549e-16
],
[
-3.5715623743269395e-16,
5.832804,
3.5715623743269395e-16
],
[
0,
0,
6.826202
]
] | [
24,
24,
24,
24,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.515313 | 0 | 0 | 62 | 62 | [
"Cr",
"Ni",
"P"
] |
mp-1106328 | mp-1106328 | Tb(Ni2B)6 | # generated using pymatgen
data_Tb(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98927516
_cell_length_b 5.98927516
_cell_length_c 5.98927533
_cell_angle_alpha 104.37409008
_cell_angle_beta 104.37409008
_cell_angle_gamma 104.37410071
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46325173
_cell_length_b 9.46325173
_cell_length_c 7.36093500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
4.791371859753605,
0.7169627852645052,
1.507788993701732
],
[
1.2357886280786337,
4.759338077580305,
-1.2514913765734326
],
[
-0.19839473000910357,
2.7381504314224054,
4.267069363976896
],
[
2.6500552104701236,
0.7169627852645059... | [
[
5.801784033454848,
0,
-1.4868486712982683
],
[
-1.915940194906091,
5.476300862844811,
-1.4868486712982683
],
[
0,
0,
5.98927533
]
] | [
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.389676 | 0 | 0.005585 | 166 | 166 | [
"B",
"Ni",
"Tb"
] |
mp-1184167 | mp-1184167 | ErCdPt2 | # generated using pymatgen
data_ErCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77856823
_cell_length_b 4.77856823
_cell_length_c 4.77856823
_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_ErCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75791600
_cell_length_b 6.75791600
_cell_length_c 6.75791600
_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
],
[
2.7589076539314927,
1.950842310762427,
4.778568229999999
],
[
4.138361480897239,
2.9262634661436406,
7.167852345
],
[
1.3794538269657468,
0.9754211553812144,
2.389284115000001
]
] | [
[
4.138361480897239,
0,
2.389284115
],
[
1.3794538269657466,
3.901684621524854,
2.389284115
],
[
0,
0,
4.778568229999999
]
] | [
68,
48,
78,
78
] | [
1,
1,
1
] | -0.84583 | 0 | 0.010407 | 225 | 225 | [
"Cd",
"Er",
"Pt"
] |
mp-561569 | mp-561569 | CsSb2F7 | # generated using pymatgen
data_CsSb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98849526
_cell_length_b 10.98849526
_cell_length_c 6.32322764
_cell_angle_alpha 86.22925920
_cell_angle_beta 86.22925920
_cell_angle_gamma 34.92203240
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsSb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.96432000
_cell_length_b 6.59434600
_cell_length_c 6.32322764
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.95316734
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.697164005093473,
1.6874504959388525,
-0.8427853858094436
],
[
1.4819661907261952,
4.601684898448474,
-1.551736063221963
],
[
1.7631270440705702,
2.5994128629373816,
2.588794644761924
],
[
4.853438210774782,
5.708000416539755,
1.4028539400831574
],
... | [
[
6.309539004485696,
0,
-0.4158429248329391
],
[
-0.13040880866602825,
6.289135394387327,
-1.9786785241984677
],
[
0,
0,
10.98849526
]
] | [
55,
55,
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.797375 | 4.0988 | 0.012314 | 15 | 15 | [
"Cs",
"F",
"Sb"
] |
mp-1205857 | mp-1205857 | LuMgIn | # generated using pymatgen
data_LuMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46840572
_cell_length_b 7.46840572
_cell_length_c 4.58651000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46840572
_cell_length_b 7.46840572
_cell_length_c 4.58651000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5865100000000005,
2.7532708258024416,
1.5896014941723289
],
[
2.4762528579298817e-15,
6.467829240269118,
0.5549993554446243
],
[
4.586510000000001,
3.714558414466679,
-2.1446014072684245
],
[
2.2932550000000016,
4.879317443200543,
2.817074958832703
]... | [
[
4.58651,
0,
2.8084273953786634e-16
],
[
2.476252857929882e-15,
6.467829240269119,
-3.7342031388257357
],
[
0,
0,
7.46840572
]
] | [
71,
71,
71,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | -0.321948 | 0 | 0 | 189 | 189 | [
"In",
"Lu",
"Mg"
] |
mp-1189341 | mp-1189341 | HfTl2PbSe4 | # generated using pymatgen
data_HfTl2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14175221
_cell_length_b 9.14175221
_cell_length_c 7.11189401
_cell_angle_alpha 73.26785286
_cell_angle_beta 73.26785286
_cell_angle_gamma 56.08055741
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HfTl2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.13733800
_cell_length_b 8.59493200
_cell_length_c 7.11189401
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.03747581
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.6384551703688729,
6.560894900924565,
-4.051956893176497
],
[
4.957676613286737,
0.9272665164784303,
-2.0359524483289726
],
[
1.3841445876587248,
2.8301955366759666,
2.5218714892967817
],
[
0.5000312978181204,
6.547887964542536,
0.535969968550538
],
... | [
[
6.810784338389284,
0,
-2.0474992320939056
],
[
-1.2146525547336728,
7.488161417402996,
-4.040410109411564
],
[
0,
0,
9.14175221
]
] | [
72,
72,
81,
81,
81,
81,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.053167 | 0.9637 | 0 | 15 | 15 | [
"Hf",
"Pb",
"Se",
"Tl"
] |
mp-546552 | mp-546552 | KCrO2 | # generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27091628
_cell_length_b 6.27091628
_cell_length_c 6.27091667
_cell_angle_alpha 28.84478641
_cell_angle_beta 28.84478641
_cell_angle_gamma 28.84478191
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12377429
_cell_length_b 3.12377429
_cell_length_c 18.01792536
_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
],
[
2.21897656656681,
1.337640726349226,
3.9134923123299488
],
[
3.445147513626563,
2.0767995894781865,
5.41652578389592
],
[
0.9928056195070557,
0.5984818632202653,
2.410458840763977
]
] | [
[
3.0253315050312817,
0,
0.7780339773299486
],
[
1.4126216281023378,
2.675281452698452,
0.7780339773299486
],
[
0,
0,
6.27091667
]
] | [
19,
24,
8,
8
] | [
1,
1,
1
] | -2.123647 | 2.8632 | 0.000281 | 166 | 166 | [
"Cr",
"K",
"O"
] |
mp-13400 | mp-13400 | Sm(CuGe)2 | # generated using pymatgen
data_Sm(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92583753
_cell_length_b 5.92583753
_cell_length_c 5.92583753
_cell_angle_alpha 139.43418939
_cell_angle_beta 139.43418939
_cell_angle_gamma 58.71341749
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10845200
_cell_length_b 4.10845200
_cell_length_c 10.32973601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.758684705542206,
0.9543955192727122,
1.538700013229076
],
[
0.5686605719445696,
2.8631865578181372,
1.5387000129322397
],
[
2.0661782696156856,
2.370600124829027,
-0.33510610798806395
],
[
1.26116700787109,
1.4469819522618217,
... | [
[
3.853696772341024,
0,
-1.4242187516225058
],
[
-0.5263514948542484,
3.8175820770908495,
-1.4242187522161784
],
[
0,
0,
5.92583753
]
] | [
62,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.530389 | 0 | 0 | 139 | 139 | [
"Cu",
"Ge",
"Sm"
] |
mp-21354 | mp-21354 | EuCuSF | # generated using pymatgen
data_EuCuSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92046100
_cell_length_b 3.92046100
_cell_length_c 8.63066000
_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_EuCuSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92046100
_cell_length_b 3.92046100
_cell_length_c 8.63066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2002950037080078e-16,
1.9602305,
2.79202714066
],
[
1.9602305,
0,
5.8386328593400005
],
[
1.9602304999999998,
1.9602305,
2.4005900074160156e-16
],
[
0,
0,
0
],
[
1.9602305,
0,
1.4244472797000003
],
[
-1.2002950037080078e-16,
... | [
[
3.920461,
0,
2.4005900074160156e-16
],
[
-2.4005900074160156e-16,
3.920461,
2.4005900074160156e-16
],
[
0,
0,
8.63066
]
] | [
63,
63,
29,
29,
16,
16,
9,
9
] | [
1,
1,
1
] | -2.248885 | 0 | 0.007783 | 129 | 129 | [
"Cu",
"Eu",
"F",
"S"
] |
mp-977385 | mp-977385 | NpH3 | # generated using pymatgen
data_NpH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90822605
_cell_length_b 3.90822605
_cell_length_c 3.90822605
_cell_angle_alpha 128.95047724
_cell_angle_beta 128.95047724
_cell_angle_gamma 75.09027101
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36811800
_cell_length_b 3.36811800
_cell_length_c 6.19745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | [
[
0,
0,
0
],
[
2.106285862974418,
0.7398310470854501,
0.5027871902412544
],
[
0.2400839654384302,
2.2194931412563506,
0.5027871901541554
],
[
1.1731849142064241,
1.4796620941709002,
-1.4513258348022946
]
] | [
[
3.0393868117424114,
0,
-1.451325834715197
],
[
-0.6930169833295634,
2.959324188341801,
-1.451325834889394
],
[
0,
0,
3.90822605
]
] | [
93,
1,
1,
1
] | [
1,
1,
1
] | -0.367476 | 0 | 0 | 139 | 139 | [
"Np",
"H"
] |
mp-978294 | mp-978294 | Mg3Sn | # generated using pymatgen
data_Mg3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49203500
_cell_length_b 4.49203500
_cell_length_c 4.49203500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49203500
_cell_length_b 4.49203500
_cell_length_c 4.49203500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.2460175,
2.2460175,
2.75057814220394e-16
],
[
2.2460175,
0,
2.2460175
],
[
-1.37528907110197e-16,
2.2460175,
2.2460175
],
[
0,
0,
0
]
] | [
[
4.492035,
0,
2.75057814220394e-16
],
[
-2.75057814220394e-16,
4.492035,
2.75057814220394e-16
],
[
0,
0,
4.492035
]
] | [
12,
12,
12,
50
] | [
1,
1,
1
] | -0.13878 | 0 | 0.008386 | 221 | 221 | [
"Mg",
"Sn"
] |
mp-18717 | mp-18717 | SrVO3 | # generated using pymatgen
data_SrVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90089100
_cell_length_b 3.90089100
_cell_length_c 3.90089100
_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_SrVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90089100
_cell_length_b 3.90089100
_cell_length_c 3.90089100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.9504415991089998,
1.950441599109,
1.9504415991090005
],
[
0,
0,
0
],
[
-1.194301030636341e-16,
1.950441599109,
1.194301030636341e-16
],
[
0,
0,
1.950441599109
],
[
1.950441599109,
0,
1.194301030636341e-16
]
] | [
[
3.900891,
0,
2.388606838486359e-16
],
[
-2.388606838486359e-16,
3.900891,
2.388606838486359e-16
],
[
0,
0,
3.900891
]
] | [
38,
23,
8,
8,
8
] | [
1,
1,
1
] | -2.879455 | 0 | 0.039102 | 221 | 221 | [
"Sr",
"V",
"O"
] |
mp-676815 | mp-676815 | OsClF8 | # generated using pymatgen
data_OsClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71172700
_cell_length_b 6.80879300
_cell_length_c 10.69837694
_cell_angle_alpha 51.03407460
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_OsClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80879300
_cell_length_b 5.71172700
_cell_length_c 10.69837694
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.96592540
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.683066623069,
1.702117488692218,
2.0630681948455636
],
[
3.028660376930999,
5.106352466076654,
6.18920458453669
],
[
4.716258659805,
1.7021174886922181,
6.2223670326464635
],
[
0.9954683401949996,
5.106352466076654,
2.029905746735791
],
[
0.095... | [
[
5.711727,
0,
3.497424094076757e-16
],
[
-4.168985468599312e-16,
6.8084699547688725,
-0.0663248962195449
],
[
0,
0,
8.318597675601799
]
] | [
76,
76,
17,
17,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.639901 | 0.4806 | 0.069321 | 13 | 13 | [
"Cl",
"F",
"Os"
] |
mp-5383 | mp-5383 | NdNiC2 | # generated using pymatgen
data_NdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80619694
_cell_length_b 3.80619694
_cell_length_c 3.84029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.62549444
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54800000
_cell_length_b 6.10444400
_cell_length_c 3.84029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0716898703850974,
3.634176874036699,
2.330623449747726e-16
],
[
1.9288413632053216,
1.3986880972730926,
1.9201465000000002
],
[
-0.00396414366465685,
1.987250259959847,
1.9201465000000002
],
[
0.8118796540401387,
3.0822970444434907,
1.9201465000000002... | [
[
3.8061969399999995,
0,
2.330623449747725e-16
],
[
-1.0890091093878316,
3.647080243939758,
2.3306234497477253e-16
],
[
0,
0,
3.840293
]
] | [
60,
28,
6,
6
] | [
1,
1,
1
] | -0.257503 | 0 | 0 | 38 | 38 | [
"Nd",
"Ni",
"C"
] |
mp-690725 | mp-690725 | TlCuHSO5 | # generated using pymatgen
data_TlCuHSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93990700
_cell_length_b 4.57483800
_cell_length_c 8.99511560
_cell_angle_alpha 83.75944572
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCuHSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57483800
_cell_length_b 5.93990700
_cell_length_c 8.99511560
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.24055428
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.102942692879479,
1.48497675,
5.003764503465265
],
[
0.4447860632660578,
4.45493025,
3.494052507384335
],
[
-1.818572023695739e-16,
2.9699534999999995,
8.9951156
],
[
0,
0,
0
],
[
2.767297495843315,
1.4849767499999997,
7.635205033348192
... | [
[
4.547728756145537,
0,
-0.49729858915040115
],
[
-3.6371440473914785e-16,
5.939907,
3.6371440473914785e-16
],
[
0,
0,
8.9951156
]
] | [
81,
81,
29,
29,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.527891 | 0.3313 | 0.008631 | 11 | 11 | [
"Cu",
"H",
"O",
"S",
"Tl"
] |
mp-775909 | mp-775909 | ZrO2 | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93439700
_cell_length_b 4.93439700
_cell_length_c 3.28337600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93439700
_cell_length_b 4.93439700
_cell_length_c 3.28337600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
1.641688,
0,
1.0052439771993101e-16
],
[
-1.5107233729430753e-16,
2.4671985,
2.4671985
],
[
1.6416879999999998,
1.507024056564,
3.427372943436
],
[
-5.879372793884942e-17,
0.9601744434359999,
0.960174443436
],
[
-2.433509466497656e-16,
3.9742... | [
[
3.283376,
0,
2.0104879543986202e-16
],
[
-3.021446745886151e-16,
4.934397,
3.021446745886151e-16
],
[
0,
0,
4.934397
]
] | [
40,
40,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.763173 | 3.4361 | 0.050444 | 136 | 136 | [
"Zr",
"O"
] |
mp-2258 | mp-2258 | Cu3Au | # generated using pymatgen
data_Cu3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77391500
_cell_length_b 3.77391500
_cell_length_c 3.77391500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cu3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77391500
_cell_length_b 3.77391500
_cell_length_c 3.77391500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.1554282312510458e-16,
1.8869575,
1.8869575000000003
],
[
1.8869574999999998,
1.8869575,
2.3108564625020917e-16
],
[
1.8869575,
0,
1.8869575000000003
],
[
0,
0,
0
]
] | [
[
3.773915,
0,
2.3108564625020917e-16
],
[
-2.3108564625020917e-16,
3.773915,
2.3108564625020917e-16
],
[
0,
0,
3.773915
]
] | [
29,
29,
29,
79
] | [
1,
1,
1
] | -0.036353 | 0 | 0 | 221 | 221 | [
"Cu",
"Au"
] |
mp-864947 | mp-864947 | ZrSnRh2 | # generated using pymatgen
data_ZrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63149568
_cell_length_b 4.63149568
_cell_length_c 4.63149568
_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_ZrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54992400
_cell_length_b 6.54992400
_cell_length_c 6.54992400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.673995277598589,
1.8908001936507661,
4.63149568
],
[
0,
0,
0
],
[
1.3369976387992943,
0.9454000968253833,
2.3157478400000002
],
[
4.010992916397884,
2.8362002904761496,
6.94724352
]
] | [
[
4.010992916397883,
0,
2.3157478400000002
],
[
1.3369976387992943,
3.781600387301533,
2.3157478400000002
],
[
0,
0,
4.63149568
]
] | [
40,
50,
45,
45
] | [
1,
1,
1
] | -0.740713 | 0 | 0 | 225 | 225 | [
"Zr",
"Sn",
"Rh"
] |
mp-1103416 | mp-1103416 | NaBH4 | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39788800
_cell_length_b 4.66271400
_cell_length_c 7.63104427
_cell_angle_alpha 79.21702272
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66271400
_cell_length_b 4.39788800
_cell_length_c 7.63104427
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.78297728
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.308459495436601e-17,
0.703624832635225,
0.4575821042294292
],
[
-2.7158072660344867e-16,
4.435249849875634,
3.6381991821927637
],
[
-1.0859257642585942e-16,
1.7734513575908717,
2.7262208398811207
],
[
2.198944,
0.30767812730756355,
6.416488044161688
... | [
[
4.397888,
0,
2.6929297311042776e-16
],
[
-2.8046762372892335e-16,
4.5803838939389845,
-0.8723446738189836
],
[
0,
0,
7.63104427
]
] | [
11,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.410064 | 5.4542 | 0.030101 | 6 | 6 | [
"B",
"H",
"Na"
] |
mp-862377 | mp-862377 | LiBe2Ir | # generated using pymatgen
data_LiBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88989764
_cell_length_b 3.88989764
_cell_length_c 3.88989764
_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_LiBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50114600
_cell_length_b 5.50114600
_cell_length_c 5.50114600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1229167247870444,
0.7940220308047065,
1.9449488199999996
],
[
3.368750174361134,
2.382066092414122,
5.83484646
],
[
2.2458334495740893,
1.5880440616094145,
3.889897639999999
]
] | [
[
3.3687501743611348,
0,
1.9449488200000005
],
[
1.1229167247870442,
3.1760881232188303,
1.9449488200000002
],
[
0,
0,
3.8898976399999996
]
] | [
3,
4,
4,
77
] | [
1,
1,
1
] | -0.38603 | 0 | 0 | 225 | 225 | [
"Li",
"Be",
"Ir"
] |
mp-7446 | mp-7446 | Rb2S3 | # generated using pymatgen
data_Rb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54443744
_cell_length_b 6.54443744
_cell_length_c 7.95987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.41744311
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56187999
_cell_length_b 10.68347399
_cell_length_c 7.95987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4873931653672519,
3.5794313681767576,
6.440105644267001
],
[
2.881357363622367,
2.5927682293194105,
2.4601671442670003
],
[
5.618796240140249,
0.6551789872742184,
4.283002856897999
],
[
-1.25004571115063,
5.51702061022195,
0.3030643568980008
],
[
... | [
[
6.54443744,
0,
4.0073121815580495e-16
],
[
-2.175686911010382,
6.172199597496168,
4.0073121815580495e-16
],
[
0,
0,
7.959877
]
] | [
37,
37,
37,
37,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.087191 | 1.3575 | 0 | 36 | 36 | [
"Rb",
"S"
] |
mp-1539038 | mp-1539038 | AlTl2F5 | # generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36462568
_cell_length_b 6.36462522
_cell_length_c 7.58136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.96948611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36462545
_cell_length_b 6.36462545
_cell_length_c 3.79068400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.790684
],
[
0,
0,
0
],
[
0.016097064033129063,
3.192610351592524,
1.8953420000000003
],
[
6.351917750808941,
3.172014425812839,
5.686026000000001
],
[
3.1926182408694928,
0.01439678124649155,
1.8953420000000003
],
[
3.1753... | [
[
6.36462522,
0,
3.897208951722759e-16
],
[
0.0033895948420707748,
6.364624777405363,
3.897209233391523e-16
],
[
0,
0,
7.581368
]
] | [
13,
13,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.975647 | 4.0476 | 0 | 123 | 123 | [
"Al",
"F",
"Tl"
] |
mp-15248 | mp-15248 | K3Nb3(BO6)2 | # generated using pymatgen
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94319247
_cell_length_b 8.94319247
_cell_length_c 3.96600900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000344
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94319247
_cell_length_b 8.94319247
_cell_length_c 3.96600900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9830045000000018,
4.614915804901095,
2.6644232516823667
],
[
1.9830045000000012,
3.1301157965809683,
7.136019397535972
],
[
1.9830045,
8.847401442671552e-17,
3.6143465207881498
],
[
3.966009000000001,
1.9131234909768893,
1.1045425156587023
],
[
... | [
[
3.966009,
0,
2.4284801136197975e-16
],
[
2.965238556163429e-15,
7.745031601482063,
-4.4715957699935105
],
[
0,
0,
8.94319247
]
] | [
19,
19,
19,
41,
41,
41,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.877111 | 1.9206 | 0.0036 | 189 | 189 | [
"B",
"K",
"Nb",
"O"
] |
mp-1184856 | mp-1184856 | HoSnRu2 | # generated using pymatgen
data_HoSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66852827
_cell_length_b 4.66852827
_cell_length_c 4.66852827
_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_HoSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60229600
_cell_length_b 6.60229600
_cell_length_c 6.60229600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.043074861610031,
2.858874215977204,
7.002792405
],
[
1.3476880267019395,
0.9529593426048584,
2.334264135
],
[
0,
0,
0
],
[
2.6953868349080925,
1.9059148733723457,
4.6685282699999995
]
] | [
[
4.043064080105817,
0,
2.3342641349999997
],
[
1.3476880267019402,
3.8118373704194317,
2.3342641349999997
],
[
0,
0,
4.66852827
]
] | [
67,
50,
44,
44
] | [
1,
1,
1
] | -0.375398 | 0 | 0 | 225 | 225 | [
"Ho",
"Ru",
"Sn"
] |
mp-974627 | mp-974627 | K3Tl | # generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90642000
_cell_length_b 5.90642000
_cell_length_c 5.90642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | # generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90642000
_cell_length_b 5.90642000
_cell_length_c 5.90642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | [
[
-1.8083195868549774e-16,
2.95321,
2.95321
],
[
2.95321,
0,
2.95321
],
[
2.95321,
2.95321,
3.616639173709955e-16
],
[
0,
0,
0
]
] | [
[
5.90642,
0,
3.616639173709955e-16
],
[
-3.616639173709955e-16,
5.90642,
3.616639173709955e-16
],
[
0,
0,
5.90642
]
] | [
19,
19,
19,
81
] | [
1,
1,
1
] | 0.013604 | 0 | 0.07649 | 221 | 221 | [
"K",
"Tl"
] |
mp-1520823 | mp-1520823 | Sr2YNbO6 | # generated using pymatgen
data_Sr2YNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97135275
_cell_length_b 5.97135275
_cell_length_c 5.97135275
_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_Sr2YNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44476804
_cell_length_b 8.44476804
_cell_length_c 8.44476804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.171343176458068,
3.6566918279162817,
8.957029124999998
],
[
1.723781058819356,
1.218897275972094,
2.985676375000001
],
[
3.447562117638712,
2.437794551944188,
5.971352749999999
],
[
0,
0,
0
],
[
2.5432534734460304,
3.7166801011327038,
4... | [
[
5.171343176458069,
0,
2.9856763749999997
],
[
1.7237810588193554,
4.875589103888376,
2.9856763749999997
],
[
0,
0,
5.971352749999999
]
] | [
38,
38,
39,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.397581 | 2.8887 | 0.073832 | 225 | 225 | [
"Nb",
"O",
"Sr",
"Y"
] |
mp-973564 | mp-973564 | La2TlZn | # generated using pymatgen
data_La2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51538198
_cell_length_b 5.51538198
_cell_length_c 5.51538198
_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_La2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79992800
_cell_length_b 7.79992800
_cell_length_c 7.79992800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.776460906254917,
3.3774678968852934,
8.273072970000001
],
[
1.5921536354183072,
1.1258226322950964,
2.75769099
],
[
3.184307270836612,
2.251645264590195,
5.51538198
],
[
0,
0,
0
]
] | [
[
4.776460906254917,
0,
2.7576909900000004
],
[
1.5921536354183057,
4.503290529180392,
2.7576909900000004
],
[
0,
0,
5.51538198
]
] | [
57,
57,
81,
30
] | [
1,
1,
1
] | -0.354657 | 0 | 0.014409 | 225 | 225 | [
"La",
"Tl",
"Zn"
] |
mp-25196 | mp-25196 | VCuO4 | # generated using pymatgen
data_VCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82000024
_cell_length_b 5.82000024
_cell_length_c 5.82000024
_cell_angle_alpha 121.66525047
_cell_angle_beta 115.45193290
_cell_angle_gamma 92.59585490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67290000
_cell_length_b 6.21540200
_cell_length_c 8.04217600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
4.742612918327096,
2.2983620994366203,
8.96273608705098
],
[
2.063315823618867,
2.6194983893546935,
2.1231898790185153
],
[
6.805928741945963,
4.917860488791313,
8.175925846079252
],
[
2.476787378335951,
3.368464142818453e-17,
4.292379547231218
],
[
... | [
[
4.953574756671902,
0,
2.7647588544819546
],
[
1.8523539852740616,
4.917860488791313,
2.5011668716070576
],
[
0,
0,
5.820000239980482
]
] | [
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.644717 | 0.2008 | 0.037683 | 74 | 74 | [
"Cu",
"O",
"V"
] |
mp-763908 | mp-763908 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06615500
_cell_length_b 6.43631900
_cell_length_c 10.28994694
_cell_angle_alpha 71.84855311
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43631900
_cell_length_b 3.06615500
_cell_length_c 10.28994694
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15144689
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.066155,
0.04579679152980755,
0.1554078742267268
],
[
1.5330775,
1.1520388407746713,
3.144538640492153
],
[
1.5330774999999999,
3.0535230929381787,
9.272299322253081
],
[
-2.4289223192524026e-16,
3.9667311766029405,
2.0108132792284223
],
[
3.066... | [
[
3.066155,
0,
1.8774784532198264e-16
],
[
-3.744984919751462e-16,
6.116024509856827,
-2.0051051006347675
],
[
0,
0,
10.28994694
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.591434 | 0.3053 | 0.015545 | 6 | 6 | [
"F",
"O",
"V"
] |
mp-567863 | mp-567863 | Y3Ni13B2 | # generated using pymatgen
data_Y3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93260678
_cell_length_b 4.93260678
_cell_length_c 10.85195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001042
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93260678
_cell_length_b 4.93260678
_cell_length_c 10.85195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.5627195153159996
],
[
0,
0,
7.289238484684
],
[
0,
0,
0
],
[
2.4663030015615353,
2.683657483582638e-17,
1.4517640892820005
],
[
1.2331515007807674,
2.1358815013121943,
1.4517640892820005
],
[
3.6994545023423027,
2.1358... | [
[
4.9326060031230705,
0,
1.3972935588732844e-15
],
[
-2.4663030015615357,
4.271763002624389,
3.0203505522897667e-16
],
[
0,
0,
10.851958
]
] | [
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39,
39,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.416045 | 0 | 0.012009 | 191 | 191 | [
"B",
"Ni",
"Y"
] |
mp-637736 | mp-637736 | ZrGeRu | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77004430
_cell_length_b 7.77004430
_cell_length_c 7.77004430
_cell_angle_alpha 127.87892704
_cell_angle_beta 121.98474312
_cell_angle_gamma 81.73866736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82708000
_cell_length_b 7.53579400
_cell_length_c 11.75147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.973397466572853,
2.9795868136363746,
-1.144923269714535
],
[
3.824441346000138,
6.006553538687278,
-3.0985385069721914
],
[
-0.8212290561041782,
4.746624701425509,
4.756314373803307
],
[
0.08743815019915865,
1.5969167920179677,
-1.1556789553825961
],... | [
[
6.132973363171338,
0,
-2.9992764214930854
],
[
-1.7871045491362445,
6.343541493443476,
-3.654302923337837
],
[
0,
0,
7.7700442999999995
]
] | [
40,
40,
40,
40,
40,
40,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.790309 | 0 | 0 | 46 | 46 | [
"Ge",
"Ru",
"Zr"
] |
mp-1219295 | mp-1219295 | SmGdCo17 | # generated using pymatgen
data_SmGdCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29863383
_cell_length_b 6.29863393
_cell_length_c 6.29863383
_cell_angle_alpha 83.24448011
_cell_angle_beta 83.24447827
_cell_angle_gamma 83.24448011
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGdCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36731221
_cell_length_b 8.36731221
_cell_length_c 12.12515400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.530608358139138,
4.0763948784876884,
5.098959225887468
],
[
2.3807346160802894,
2.142055465596261,
2.67939044284071
],
[
0.19092002787517862,
1.7851239733413207,
4.703453248267062
],
[
4.45961074554229,
0.001971791001600125,
2.336120454783889
],
[
... | [
[
6.254903325658558,
0,
0.7409276420897826
],
[
0.6583407906928659,
6.22016088832824,
0.7409278311967996
],
[
0,
0,
6.29863383
]
] | [
62,
64,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.079792 | 0 | 0 | 160 | 160 | [
"Co",
"Gd",
"Sm"
] |
mp-997101 | mp-997101 | AgO2F | # generated using pymatgen
data_AgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91959793
_cell_length_b 6.91959793
_cell_length_c 4.80947133
_cell_angle_alpha 79.73636306
_cell_angle_beta 79.73636306
_cell_angle_gamma 32.80304932
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.27603000
_cell_length_b 3.90773200
_cell_length_c 4.80947133
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.70404622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1622538483653886,
1.3590459763977434,
3.9486118689958754
],
[
2.334222540392025,
3.3667390246897537,
1.0106307724753631
],
[
0.5453689825885725,
3.4189542231667693,
-0.3874316209505908
],
[
3.0804171057289484,
3.4189542231667693,
-1.1336101603117197
... | [
[
3.7487125570471886,
0,
-1.103414501195762
],
[
-0.25223616828977485,
4.725785001087497,
-0.8569407873329999
],
[
0,
0,
6.91959793
]
] | [
47,
47,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -0.649724 | 0 | 0.00845 | 12 | 12 | [
"Ag",
"F",
"O"
] |
mp-1078911 | mp-1078911 | TmSnPd | # generated using pymatgen
data_TmSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64487479
_cell_length_b 7.64487479
_cell_length_c 3.81595000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000680
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64487479
_cell_length_b 7.64487479
_cell_length_c 3.81595000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9079750000000024,
6.620655323235176,
-0.7602132082371726
],
[
1.907975000000001,
2.6519630756197587,
6.113763404237519
],
[
1.9079750000000015,
3.968692247615417,
2.2913261655100885
],
[
3.81595,
2.63412573337127e-16,
5.62719356617446
],
[
3.81... | [
[
3.81595,
0,
2.336595476603171e-16
],
[
2.534763373692228e-15,
6.620655323235176,
-3.8224366092447823
],
[
0,
0,
7.64487479
]
] | [
69,
69,
69,
50,
50,
50,
46,
46,
46
] | [
1,
1,
1
] | -0.923696 | 0 | 0 | 189 | 189 | [
"Pd",
"Sn",
"Tm"
] |
mp-1224530 | mp-1224530 | In3Cu3SiSe8 | # generated using pymatgen
data_In3Cu3SiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88229000
_cell_length_b 5.88229000
_cell_length_c 11.08495200
_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_In3Cu3SiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88229000
_cell_length_b 5.88229000
_cell_length_c 11.08495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.941145,
0,
2.95009370052
],
[
-1.8009319050391212e-16,
2.941145,
8.13485829948
],
[
2.941145,
2.941145,
3.6018638100782424e-16
],
[
-1.8009319050391212e-16,
2.941145,
2.927280869304
],
[
2.941145,
0,
8.157671130696
],
[
0,
0... | [
[
5.88229,
0,
3.6018638100782424e-16
],
[
-3.6018638100782424e-16,
5.88229,
3.6018638100782424e-16
],
[
0,
0,
11.084952
]
] | [
49,
49,
49,
29,
29,
29,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.674233 | 0.6911 | 0.013786 | 81 | 81 | [
"Cu",
"In",
"Se",
"Si"
] |
mp-1018012 | mp-1018012 | TiFeCoGe | # generated using pymatgen
data_TiFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11151198
_cell_length_b 4.11151198
_cell_length_c 4.11151198
_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_TiFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81455600
_cell_length_b 5.81455600
_cell_length_c 5.81455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.373782548429372,
1.678517737056693,
4.11151198
],
[
3.5606738226440573,
2.5177766055850395,
6.16726797
],
[
1.1868912742146858,
0.8392588685283469,
2.055755990000001
],
[
0,
0,
0
]
] | [
[
3.5606738226440573,
0,
2.0557559899999998
],
[
1.186891274214685,
3.357035474113386,
2.0557559899999998
],
[
0,
0,
4.11151198
]
] | [
22,
26,
27,
32
] | [
1,
1,
1
] | -0.467921 | 0 | 0.028119 | 216 | 216 | [
"Ti",
"Fe",
"Co",
"Ge"
] |
mp-1070400 | mp-1070400 | Ba(NiAs)2 | # generated using pymatgen
data_Ba(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47823184
_cell_length_b 6.47823184
_cell_length_c 4.18833608
_cell_angle_alpha 71.73793905
_cell_angle_beta 71.73793905
_cell_angle_gamma 37.58223259
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26587401
_cell_length_b 4.17352200
_cell_length_c 4.18833608
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.32988504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.6409241616145904,
3.0783745202915767,
1.88365965461969
],
[
2.863570815396172,
0.8738584768281592,
1.9377292614193147
],
[
2.304139091015493,
2.5055378696890425,
0.29357378743067625
],
[
1.200355885995269,
1.446695127430694,
... | [
[
3.951070008368973,
0,
-1.3443703730575012
],
[
-0.4465750313582107,
3.9522329971197365,
-1.3124725509034947
],
[
0,
0,
6.47823184
]
] | [
56,
28,
28,
33,
33
] | [
1,
1,
1
] | -0.654923 | 0 | 0.000272 | 12 | 12 | [
"As",
"Ba",
"Ni"
] |
mp-1225973 | mp-1225973 | CsSm2Ti2NbO10 | # generated using pymatgen
data_CsSm2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87181336
_cell_length_b 3.87181336
_cell_length_c 15.61081109
_cell_angle_alpha 89.40300436
_cell_angle_beta 89.40300436
_cell_angle_gamma 89.66816861
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CsSm2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49140401
_cell_length_b 5.45969201
_cell_length_c 15.61081109
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.84186013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.946297692253601,
1.9352670267210994,
7.676437592281685
],
[
2.017394969266726,
2.0059613590633627,
2.4847872353539424
],
[
2.0592434650683176,
2.047572678012686,
13.658639746454652
],
[
3.8403120200092697,
3.818547005540122,
0.10419741728583097
],
... | [
[
3.8716031867000487,
0,
0.04034178241616253
],
[
0.02200453581500733,
3.8715406540122417,
0.04034178241616253
],
[
0,
0,
15.61081109
]
] | [
55,
62,
62,
22,
22,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.400994 | 1.4741 | 0.063571 | 8 | 8 | [
"Cs",
"Nb",
"O",
"Sm",
"Ti"
] |
mp-6462 | mp-6462 | VAg(PS3)2 | # generated using pymatgen
data_VAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82041900
_cell_length_b 5.89305600
_cell_length_c 7.48364255
_cell_angle_alpha 75.37397698
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_VAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89305600
_cell_length_b 10.82041900
_cell_length_c 7.48364255
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.62602302
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.4164220004677346,
7.241131999612129,
0.738461135493
],
[
2.530105999532265,
7.241131999612129,
10.081957864507
],
[
2.530105999532265,
7.241131999612129,
6.097057236863001
],
[
-0.4164220004677346,
7.241131999612129,
4.723361763137
],
[
1.4249... | [
[
5.893055999999999,
0,
3.6084560837980517e-16
],
[
-1.8896860004677343,
7.241131999612129,
4.5824094474102185e-16
],
[
0,
0,
10.820419
]
] | [
23,
23,
47,
47,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.680725 | 0.0286 | 0.004814 | 13 | 13 | [
"Ag",
"P",
"S",
"V"
] |
mp-1209822 | mp-1209822 | Nd4S7 | # generated using pymatgen
data_Nd4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60750800
_cell_length_b 5.60750800
_cell_length_c 8.08470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nd4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60750800
_cell_length_b 5.60750800
_cell_length_c 8.08470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.382486237336,
1.382486237336,
2.2006817717239997
],
[
4.225021762664,
4.225021762664,
2.200681771724
],
[
1.3824862373359998,
4.225021762664,
5.884026228276
],
[
4.225021762664,
1.382486237336,
5.884026228276
],
[
1.418430363616,
1.41843036... | [
[
5.607508,
0,
3.4336083616965883e-16
],
[
-3.4336083616965883e-16,
5.607508,
3.4336083616965883e-16
],
[
0,
0,
8.084708
]
] | [
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.157326 | 0 | 0.050159 | 111 | 111 | [
"Nd",
"S"
] |
mp-755540 | mp-755540 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96773701
_cell_length_b 5.17641200
_cell_length_c 5.14394077
_cell_angle_alpha 81.06165141
_cell_angle_beta 90.00407438
_cell_angle_gamma 73.35106976
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91881562
_cell_length_b 2.96773701
_cell_length_c 5.14394077
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.33411177
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3031688986302064,
2.57556321019088,
-0.8206081325287832
],
[
2.6027723499162128,
5.038082576257183,
3.52279586678901
],
[
2.072640639914762,
1.2689781871726036,
1.7506864232712096
],
[
0.5312925783867843,
3.8068888790339916,
1.7762177550239135
],
[... | [
[
2.8433242778782213,
0,
-0.8502764323160029
],
[
-0.23938369724223887,
5.075831535385848,
-0.7992223189735045
],
[
0,
0,
5.176411999999999
]
] | [
3,
3,
23,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.449153 | 0.977 | 0.002049 | 12 | 12 | [
"Cr",
"Li",
"O",
"V"
] |
mp-570684 | mp-570684 | ZrOs2 | # generated using pymatgen
data_ZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24298234
_cell_length_b 5.24298234
_cell_length_c 8.61142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24298234
_cell_length_b 5.24298234
_cell_length_c 8.61142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6214909984288353,
1.5135186656966118,
4.880264509120001
],
[
-8.601631257953129e-16,
3.0270373313932235,
3.7311564908799997
],
[
-8.601631257953129e-16,
3.0270373313932235,
0.5745540091200008
],
[
2.6214909984288353,
1.5135186656966118,
8.0368669908800... | [
[
5.2429819968576705,
0,
1.4852159221432604e-15
],
[
-2.6214909984288366,
4.540555997089835,
3.2104007703335507e-16
],
[
0,
0,
8.611421
]
] | [
40,
40,
40,
40,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.387801 | 0 | 0 | 194 | 194 | [
"Zr",
"Os"
] |
mp-19884 | mp-19884 | Mn3P | # generated using pymatgen
data_Mn3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70221628
_cell_length_b 6.70221628
_cell_length_c 6.70221628
_cell_angle_alpha 96.32366705
_cell_angle_beta 96.32366705
_cell_angle_gamma 141.23405379
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94114400
_cell_length_b 8.94114400
_cell_length_c 4.44867400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
2.7270178875505997,
3.8871917749818157,
5.47691862493631
],
[
0.8633980847679231,
2.0608943273970253,
4.424512536530185
],
[
5.54183135931518,
4.261449223840896,
4.531201789724953
],
[
3.457339839218558,
2.435151776256106,
3.4010882612052216
],
[
... | [
[
4.19652905673248,
0,
1.4764295507220955
],
[
2.0982645286936505,
6.322343551237922,
0.7382147754762393
],
[
0,
0,
6.70221628
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.358907 | 0 | 0.026494 | 82 | 82 | [
"Mn",
"P"
] |
mp-862319 | mp-862319 | Ac2CdSn | # generated using pymatgen
data_Ac2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78170668
_cell_length_b 5.78170668
_cell_length_c 5.78170668
_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_Ac2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17656800
_cell_length_b 8.17656800
_cell_length_c 8.17656800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6690349540367289,
1.1801859340367498,
2.8908533400000005
],
[
5.007104862110185,
3.540557802110246,
8.672560019999999
],
[
3.338069908073457,
2.3603718680734973,
5.781706679999999
],
[
0,
0,
0
]
] | [
[
5.007104862110186,
0,
2.890853339999999
],
[
1.6690349540367277,
4.720743736146995,
2.890853339999999
],
[
0,
0,
5.781706679999999
]
] | [
89,
89,
48,
50
] | [
1,
1,
1
] | -0.465517 | 0 | 0 | 225 | 225 | [
"Ac",
"Cd",
"Sn"
] |
mp-1227426 | mp-1227426 | BiTeRh | # generated using pymatgen
data_BiTeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60424500
_cell_length_b 6.60424500
_cell_length_c 6.60424500
_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_BiTeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60424500
_cell_length_b 6.60424500
_cell_length_c 6.60424500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8598660947549996,
5.744378905245,
2.442256405245
],
[
5.744378905245,
2.4422564052449998,
0.8598660947550005
],
[
2.4422564052449998,
0.859866094755,
5.744378905245
],
[
4.161988594755,
4.161988594755,
4.161988594755
],
[
5.76252076626,
0.8... | [
[
6.604245,
0,
4.043933750017456e-16
],
[
-4.043933750017456e-16,
6.604245,
4.043933750017456e-16
],
[
0,
0,
6.604245
]
] | [
83,
83,
83,
83,
52,
52,
52,
52,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.507923 | 0.2057 | 0 | 198 | 198 | [
"Bi",
"Rh",
"Te"
] |
mp-752632 | mp-752632 | LiMn2(CO3)4 | # generated using pymatgen
data_LiMn2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21385300
_cell_length_b 6.69075239
_cell_length_c 7.58371487
_cell_angle_alpha 91.72632715
_cell_angle_beta 89.84927544
_cell_angle_gamma 112.07749276
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiMn2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21385300
_cell_length_b 6.69075239
_cell_length_c 7.58371487
_cell_angle_alpha 91.72632715
_cell_angle_beta 89.84927544
_cell_angle_gamma 112.07749276
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.177221142600266,
5.152743155040424,
4.4065088652947
],
[
5.19853199806128,
0.020599148560157852,
7.577319666180192
],
[
3.793862411637001,
2.996345704580265,
3.9064713498576884
],
[
4.207271633744139,
0.7130689016469804,
2.024490156580847
],
[
... | [
[
5.213834959385726,
0,
0.013715753579408093
],
[
2.5142664624688607,
6.197096438073962,
0.20156248958092343
],
[
0,
0,
7.58371487
]
] | [
3,
25,
25,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.816365 | 1.1972 | 0.072528 | 1 | 1 | [
"C",
"Li",
"Mn",
"O"
] |
mp-568371 | mp-568371 | Tm(SiRu)2 | # generated using pymatgen
data_Tm(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58617030
_cell_length_b 5.58617030
_cell_length_c 5.58617030
_cell_angle_alpha 136.13176984
_cell_angle_beta 136.13176984
_cell_angle_gamma 63.77668267
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17331800
_cell_length_b 4.17331800
_cell_length_c 9.48620199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.1982338038552456,
1.4112155933458077,
2.975579467805157
],
[
2.0452414074986156,
2.4087757807634467,
-0.5072129885995249
],
[
0.4969922979384081,
2.8649935305819403,
1.2341832395485497
],
[
2.746482913415452,
0.9549978435273133... | [
[
3.871228221153975,
0,
-1.5589019102886523
],
[
-0.6277530098001141,
3.8199913741092537,
-1.5589019105057165
],
[
0,
0,
5.5861703
]
] | [
69,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.878835 | 0 | 0 | 139 | 139 | [
"Tm",
"Si",
"Ru"
] |
mp-1308804 | mp-1308804 | Li2V3WO8 | # generated using pymatgen
data_Li2V3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21174717
_cell_length_b 6.10754790
_cell_length_c 6.10153905
_cell_angle_alpha 59.58675951
_cell_angle_beta 58.72177116
_cell_angle_gamma 58.71992537
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2V3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44498132
_cell_length_b 6.06637635
_cell_length_c 6.21174717
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.62815813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9445346871705044,
0.6314556359248882,
1.6065614501972194
],
[
0.8876669279261983,
4.306734643264646,
1.4853055402800381
],
[
0.916132379435987,
2.4690729177607325,
4.596670584455565
],
[
2.654452392127923,
0.000009876370682008385,
-1.4382205002927675
... | [
[
5.308908073251625,
0,
-2.8764347146696343
],
[
-3.4767029814519415,
4.938185341004193,
-0.13326161774768866
],
[
0,
0,
6.10153905
]
] | [
3,
3,
23,
23,
23,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.422351 | 1.5596 | 0.002234 | 12 | 12 | [
"Li",
"O",
"V",
"W"
] |
mp-1211720 | mp-1211720 | K2RbErV2O8 | # generated using pymatgen
data_K2RbErV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99927873
_cell_length_b 5.99927873
_cell_length_c 7.82371200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000810
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2RbErV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99927873
_cell_length_b 5.99927873
_cell_length_c 7.82371200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.999638997749774,
1.7318426655318802,
2.331387938880002
],
[
-1.6653478967047394e-15,
3.463685331063761,
5.4923240611200015
],
[
0,
0,
0
],
[
0,
0,
3.911856
],
[
2.999638997749774,
1.7318426655318802,
5.842630765920002
],
[
-1.66... | [
[
5.999277995499549,
0,
1.6994571420653147e-15
],
[
-2.9996389977497775,
5.195527996595642,
3.6734987469436493e-16
],
[
0,
0,
7.823712
]
] | [
19,
19,
37,
68,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.742894 | 3.4213 | 0 | 164 | 164 | [
"Er",
"K",
"O",
"Rb",
"V"
] |
mp-769347 | mp-769347 | MgSO3 | # generated using pymatgen
data_MgSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76764200
_cell_length_b 4.35494900
_cell_length_c 6.50973782
_cell_angle_alpha 87.33532098
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35494900
_cell_length_b 8.76764200
_cell_length_c 6.50973782
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.66467902
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.7309175448190882,
6.338583884183569,
6.800735496646
],
[
0.8822385446143776,
3.087234383390776,
6.350727503354
],
[
3.170068455795043,
3.41546461819481,
2.4169144966460006
],
[
3.3213894555903325,
0.164115117402017,
1.9669065033540003
],
[
0.87... | [
[
4.3549489999999995,
0,
2.666637176649983e-16
],
[
-0.3026419995905787,
6.502699001585585,
3.986064792275734e-16
],
[
0,
0,
8.767642
]
] | [
12,
12,
12,
12,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.364977 | 5.0075 | 0.059857 | 14 | 14 | [
"Mg",
"O",
"S"
] |
mp-1219222 | mp-1219222 | Sm2Ga5Cu3 | # generated using pymatgen
data_Sm2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20744600
_cell_length_b 4.20744600
_cell_length_c 10.26552000
_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_Sm2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20744600
_cell_length_b 4.20744600
_cell_length_c 10.26552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.103723,
0,
7.63956918744
],
[
-1.2881588191213338e-16,
2.103723,
2.62595081256
],
[
-1.2881588191213338e-16,
2.103723,
8.85781950792
],
[
2.103723,
0,
3.8851810888800005
],
[
2.103723,
0,
1.4077004920800003
],
[
-1.2881588191213... | [
[
4.207446,
0,
2.5763176382426675e-16
],
[
-2.5763176382426675e-16,
4.207446,
2.5763176382426675e-16
],
[
0,
0,
10.26552
]
] | [
62,
62,
31,
31,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.468879 | 0 | 0 | 115 | 115 | [
"Cu",
"Ga",
"Sm"
] |
mp-1114139 | mp-1114139 | CsRb2CoF6 | # generated using pymatgen
data_CsRb2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57303700
_cell_length_b 6.57303723
_cell_length_c 6.57303696
_cell_angle_alpha 59.99999895
_cell_angle_beta 59.99999476
_cell_angle_gamma 59.99999613
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsRb2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29567792
_cell_length_b 9.29567792
_cell_length_c 9.29567792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7949447600745714,
2.68343100067566,
6.5730371111512325
],
[
5.692417140111857,
4.025146501013491,
9.85955566672685
],
[
1.8974723800372855,
1.3417155003378296,
3.286518555575616
],
[
0,
0,
0
],
[
2.66330356229484,
4.28381314889262,
8.53... | [
[
5.692417232600672,
0,
3.2865185952550124
],
[
1.8974722875484709,
5.366862001351321,
3.2865188965374528
],
[
0,
0,
6.57303673051
]
] | [
55,
37,
37,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.656474 | 3.2035 | 0.017315 | 225 | 225 | [
"Co",
"Cs",
"F",
"Rb"
] |
mp-2294 | mp-2294 | Al3Ir | # generated using pymatgen
data_Al3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30022963
_cell_length_b 4.30022963
_cell_length_c 7.79570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30022963
_cell_length_b 4.30022963
_cell_length_c 7.79570100
_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,
5.84677575
],
[
0,
0,
1.94892525
],
[
2.150114997644231,
1.2413693320789516,
3.2813118950130007
],
[
1.115778395516029e-15,
2.4827386641579032,
7.179162395013001
],
[
1.115778395516029e-15,
2.4827386641579032,
4.514389104987001
],... | [
[
4.300229995288462,
0,
1.2181560153569686e-15
],
[
-2.1501149976442306,
3.7241079962368553,
2.633131225989053e-16
],
[
0,
0,
7.795701
]
] | [
13,
13,
13,
13,
13,
13,
77,
77
] | [
1,
1,
1
] | -0.664651 | 0 | 0 | 194 | 194 | [
"Al",
"Ir"
] |
mp-1206644 | mp-1206644 | Ba2ScNbO6 | # generated using pymatgen
data_Ba2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89311842
_cell_length_b 5.89311842
_cell_length_c 5.89311842
_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_Ba2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33412799
_cell_length_b 8.33412799
_cell_length_c 8.33412799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.103590259230013,
3.6087832806991527,
8.83967763
],
[
1.7011967530766712,
1.2029277602330513,
2.94655921
],
[
3.4023935061533424,
2.405855520466102,
5.89311842
],
[
0,
0,
0
],
[
2.530445110363894,
3.638976767481002,
4.3828594969145005
... | [
[
5.103590259230013,
0,
2.9465592100000007
],
[
1.7011967530766712,
4.811711040932203,
2.9465592100000007
],
[
0,
0,
5.89311842
]
] | [
56,
56,
21,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.47691 | 2.5719 | 0 | 225 | 225 | [
"Ba",
"Nb",
"O",
"Sc"
] |
mp-1216711 | mp-1216711 | TiMoC2 | # generated using pymatgen
data_TiMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35723587
_cell_length_b 5.35723587
_cell_length_c 5.35723573
_cell_angle_alpha 33.23563557
_cell_angle_beta 33.23563557
_cell_angle_gamma 33.23562556
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06419243
_cell_length_b 3.06419243
_cell_length_c 15.17010061
_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
],
[
2.1367755254897234,
1.306988184883204,
3.5549351345569784
],
[
1.0746698827898016,
0.6573366377051586,
1.7564185304816862
],
[
3.1988811681896454,
1.9566397320612496,
5.353451738632269
]
] | [
[
2.9362128529239135,
0,
0.8763172695569772
],
[
1.337338198055533,
2.613976369766408,
0.8763172695569772
],
[
0,
0,
5.35723573
]
] | [
22,
42,
6,
6
] | [
1,
1,
1
] | -0.399709 | 0 | 0.047737 | 166 | 166 | [
"C",
"Mo",
"Ti"
] |
mp-1221454 | mp-1221454 | Na(VSe2)2 | # generated using pymatgen
data_Na(VSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55193400
_cell_length_b 6.17121400
_cell_length_c 7.83149639
_cell_angle_alpha 69.88277925
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na(VSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17121400
_cell_length_b 3.55193400
_cell_length_c 7.83149639
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.11722075
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7759669999999999,
1.960253205536287,
3.25861129724937
],
[
3.551934,
0.1665748460500409,
7.739085407217931
],
[
1.7759669999999999,
2.7147539301569514,
-0.9701378630565557
],
[
3.551934,
2.4745920121668314,
0.8164431863522282
],
[
1.77596699999... | [
[
3.551934,
0,
2.1749323019413275e-16
],
[
-3.5482389207828246e-16,
5.794713909762793,
-2.1225392664913416
],
[
0,
0,
7.83149639
]
] | [
11,
23,
23,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.078808 | 0 | 0 | 6 | 6 | [
"Na",
"Se",
"V"
] |
mp-1209581 | mp-1209581 | Rb3SbF6 | # generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83945310
_cell_length_b 7.26192342
_cell_length_c 7.27745851
_cell_angle_alpha 76.47108327
_cell_angle_beta 112.63265074
_cell_angle_gamma 127.71556592
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99837007
_cell_length_b 11.42029791
_cell_length_c 7.23424335
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.40573970
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.638729255
],
[
3.515494338468955,
5.604787673345301e-16,
6.426066267493971
],
[
5.8675909054866,
3.3329995795314287,
-2.552197439770561
],
[
0,
0,
0
],
[
6.155422800694539,
1.5202411022167162,
-0.35353604949775963
],
[
-1.... | [
[
7.03098867693791,
0,
-1.7027844850120584
],
[
-2.3267955429026195,
6.665999159062857,
-1.6988259095170055
],
[
0,
0,
7.27745851
]
] | [
37,
37,
37,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.796196 | 3.6672 | 0.063406 | 12 | 12 | [
"F",
"Rb",
"Sb"
] |
mp-1238850 | mp-1238850 | TiCrAgS4 | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48426200
_cell_length_b 5.95835900
_cell_length_c 12.81882930
_cell_angle_alpha 89.02886225
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95835900
_cell_length_b 3.48426200
_cell_length_c 12.81882930
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.97113775
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7421309999999999,
2.80320182501812,
3.166714151750143
],
[
1.7421309999999999,
3.154301315076454,
9.551128472671827
],
[
-3.584477623763328e-16,
5.853896202985189,
9.544874800429646
],
[
-6.344095195023463e-18,
0.10360693710938501,
3.1729678239923222
... | [
[
3.484262,
0,
2.1334951528453776e-16
],
[
-3.647918575713563e-16,
5.957503140094574,
-0.10098667557803029
],
[
0,
0,
12.8188293
]
] | [
22,
22,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.10561 | 0 | 0.004374 | 10 | 10 | [
"Ag",
"Cr",
"S",
"Ti"
] |
mp-1218972 | mp-1218972 | Sn3Sb | # generated using pymatgen
data_Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52662519
_cell_length_b 4.52662519
_cell_length_c 8.53008600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.77269134
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18733000
_cell_length_b 8.47362201
_cell_length_c 8.53008600
_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,
4.265043
],
[
-0.7968325005058787,
2.118405501508902,
2.1418534140840007
],
[
0.7968325005058776,
2.118405501508902,
6.388232585916001
],
[
1.5936650010117563,
4.7384182606761505e-17,
4.514485526526156e-16
]
] | [
[
3.1873300020235136,
0,
9.028971053052315e-16
],
[
-1.5936650010117575,
4.236811003017804,
2.7717585249366397e-16
],
[
0,
0,
8.530086
]
] | [
50,
50,
50,
51
] | [
1,
1,
1
] | -0.009807 | 0 | 0.032146 | 21 | 21 | [
"Sb",
"Sn"
] |
mp-1185852 | mp-1185852 | MgAu5 | # generated using pymatgen
data_MgAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08884384
_cell_length_b 5.08884384
_cell_length_c 4.82678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08884384
_cell_length_b 5.08884384
_cell_length_c 4.82678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.413394,
0,
1.4777776185907136e-16
],
[
2.413394000000001,
2.938045420987525,
-1.0409548816176645e-7
],
[
4.826788,
2.5637361922633995e-16,
3.4156014523449594
],
[
5.5478657445910935e-16,
1.4490704440398363,
0.8366211424866892
],
[
4.82678800000... | [
[
4.826788,
0,
2.955555237181427e-16
],
[
1.6872763102227733e-15,
4.407068131481287,
-2.5444220761432317
],
[
0,
0,
5.08884384
]
] | [
12,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.260117 | 0 | 0.01531 | 189 | 189 | [
"Au",
"Mg"
] |
mp-367 | mp-367 | Sm4Sb3 | # generated using pymatgen
data_Sm4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14386214
_cell_length_b 8.14386214
_cell_length_c 8.14386214
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40372200
_cell_length_b 9.40372200
_cell_length_c 9.40372200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9195267151198008,
3.3247177963362464,
-0.1943749866359118
],
[
-1.9195267151198008,
3.324717796336247,
3.877556083364088
],
[
1.3713137243350155,
2.3751850431382073,
5.0415963032084194
],
[
1.0964259815695687,
6.649435592672494,
3.6842859465848434
]... | [
[
7.678106860479202,
0,
-2.7146207145369114
],
[
-3.839053430239602,
6.649435592672494,
-2.714620712731544
],
[
0,
0,
8.14386214
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.129561 | 0 | 0.004253 | 220 | 220 | [
"Sb",
"Sm"
] |
mp-1207590 | mp-1207590 | YbCuSn | # generated using pymatgen
data_YbCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49057500
_cell_length_b 7.14987700
_cell_length_c 7.88954500
_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_YbCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49057500
_cell_length_b 7.14987700
_cell_length_c 7.88954500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1226437499999997,
3.643198375719,
1.6051437093400003
],
[
3.36793125,
3.5066786242809997,
6.284401290660001
],
[
3.3679312499999994,
7.081617124281,
5.54991620934
],
[
1.12264375,
0.068259875719,
2.33962879066
],
[
1.1226437499999995,
5.672... | [
[
4.490575,
0,
2.7496841500405627e-16
],
[
-4.37803699117364e-16,
7.149877,
4.37803699117364e-16
],
[
0,
0,
7.889545
]
] | [
70,
70,
70,
70,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.51506 | 0 | 0 | 62 | 62 | [
"Cu",
"Sn",
"Yb"
] |
mp-5821 | mp-5821 | TaAgS3 | # generated using pymatgen
data_TaAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37772243
_cell_length_b 7.37772243
_cell_length_c 7.78599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.41907371
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39209600
_cell_length_b 14.36025201
_cell_length_c 7.78599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2999190622761394e-15,
3.7768898805863915,
1.9464987499999995
],
[
1.6960480010415366,
3.403236123341961,
5.839496250000001
],
[
0,
0,
3.8929975
],
[
0,
0,
0
],
[
1.6960480010415364,
2.507328721075796,
0.5477603202399997
],
[
1.2... | [
[
3.3920960020830715,
0,
9.609025922178921e-16
],
[
-1.696048001041534,
7.180126003928352,
4.517552079448567e-16
],
[
0,
0,
7.785995
]
] | [
73,
73,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.960015 | 0.006 | 0 | 63 | 63 | [
"Ta",
"Ag",
"S"
] |
mp-1019277 | mp-1019277 | SrHgPb | # generated using pymatgen
data_SrHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12559347
_cell_length_b 5.12559347
_cell_length_c 8.29971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12559347
_cell_length_b 5.12559347
_cell_length_c 8.29971900
_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,
2.7774013667219997
],
[
0,
0,
6.9272608667219995
],
[
-4.857445557436818e-16,
2.9592626673802185,
4.362697494036
],
[
2.562797000733477,
1.479631333690109,
0.21283799403600015
],
[
-4.857445557436818e-16,
2.9592626673802185,
0.99362... | [
[
5.125594001466953,
0,
1.451962609443109e-15
],
[
-2.5627970007334775,
4.438894001070327,
3.1385208183830375e-16
],
[
0,
0,
8.299719
]
] | [
38,
38,
80,
80,
82,
82
] | [
1,
1,
1
] | -0.466089 | 0 | 0 | 186 | 186 | [
"Sr",
"Hg",
"Pb"
] |
mp-1218129 | mp-1218129 | SrNdMgRuO6 | # generated using pymatgen
data_SrNdMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67480200
_cell_length_b 5.58895800
_cell_length_c 9.66182727
_cell_angle_alpha 54.94471949
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrNdMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58895800
_cell_length_b 5.67480200
_cell_length_c 9.66182727
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.05528051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7689811264145483,
1.240801132102,
5.942567858145979
],
[
5.563425227477987,
4.434000867898,
2.0019069091603057
],
[
2.872062580414576,
1.716128222424,
1.984193057221703
],
[
0.07761847935113728,
3.9586737775759997,
5.924854006207376
],
[
2.7988... | [
[
5.588888202126877,
0,
0.027931879475201267
],
[
-3.474814052547499e-16,
5.674802,
3.474814052547499e-16
],
[
0,
0,
7.909253777446547
]
] | [
38,
38,
60,
60,
12,
12,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.778561 | 0.3672 | 0 | 7 | 7 | [
"Mg",
"Nd",
"O",
"Ru",
"Sr"
] |
mp-17092 | mp-17092 | ScSnPd | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54358950
_cell_length_b 7.54358950
_cell_length_c 7.24652900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999563
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54358950
_cell_length_b 7.54358950
_cell_length_c 7.24652900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.434896750000002,
3.91400220478019,
2.3727527992160824
],
[
5.434896750000001,
2.5210747779720935,
5.975043199390891
],
[
5.43489675,
0.09786344764738703,
2.9675877531198678
],
[
1.8116322500000015,
4.011865652427577,
2.2032483356869497
],
[
1.8... | [
[
7.246529,
0,
4.437219272389235e-16
],
[
2.5011811243782533e-15,
6.5329404303996705,
-3.7717952482731576
],
[
0,
0,
7.5435894999999995
]
] | [
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.851316 | 0 | 0 | 190 | 190 | [
"Sc",
"Sn",
"Pd"
] |
mp-1173961 | mp-1173961 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96652773
_cell_length_b 9.92462807
_cell_length_c 6.46913387
_cell_angle_alpha 99.43877510
_cell_angle_beta 103.33231923
_cell_angle_gamma 93.12398702
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96652773
_cell_length_b 6.46523045
_cell_length_c 9.92462807
_cell_angle_alpha 79.09984398
_cell_angle_beta 86.87601298
_cell_angle_gamma 76.81444360
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4239364159430627,
4.951987631308025,
3.971889373574237
],
[
2.9050799837501966,
4.952160950658473,
9.014507567050364
],
[
2.929597881300333,
1.1253563524729255,
7.2879027089656
],
[
1.4704558034503086,
2.5891806364608403,
9.519315961513586
],
[
... | [
[
2.962119299488333,
0,
0.1616664110373575
],
[
1.4102240526778722,
6.18997680166403,
1.2225629025809088
],
[
0,
0,
9.924628070000002
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.118175 | 0.7997 | 0.053841 | 2 | 2 | [
"Li",
"Mn",
"O"
] |
mp-1112476 | mp-1112476 | K2AgBiCl6 | # generated using pymatgen
data_K2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65908933
_cell_length_b 7.65908933
_cell_length_c 7.65908933
_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_K2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83158801
_cell_length_b 10.83158801
_cell_length_c 10.83158801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.210988643211443,
1.5634050627412575,
3.829544664999998
],
[
6.632965929634337,
4.690215188223771,
11.488633994999997
],
[
4.421977286422891,
3.126810125482515,
7.659089329999999
],
[
0,
0,
0
],
[
3.318499386459777,
4.687363537389332,
5.... | [
[
6.632965929634336,
0,
3.829544664999999
],
[
2.2109886432114467,
6.253620250965027,
3.8295446649999985
],
[
0,
0,
7.65908933
]
] | [
19,
19,
47,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.627311 | 2.0727 | 0 | 225 | 225 | [
"Ag",
"Bi",
"Cl",
"K"
] |
mp-1228493 | mp-1228493 | Ba2La3Nd(CuO5)2 | # generated using pymatgen
data_Ba2La3Nd(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91848900
_cell_length_b 6.85205486
_cell_length_c 6.85205486
_cell_angle_alpha 89.91547852
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2La3Nd(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68311884
_cell_length_b 9.69741371
_cell_length_c 5.91848900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.9592445,
0.00637925613354309,
6.832988149815622
],
[
2.9592445,
3.406947602251086,
3.437432551260965
],
[
-3.457239614981834e-16,
5.646100765361733,
2.2284084890736673
],
[
-1.3572024084109974e-16,
2.2164797382493213,
1.1975486065969403
],
[
-2... | [
[
5.918489,
0,
3.6240293048194096e-16
],
[
-4.195668960732903e-16,
6.8520474044501505,
0.010107997703824896
],
[
0,
0,
6.85205486
]
] | [
56,
56,
57,
57,
57,
60,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.996094 | 0.7635 | 0.028666 | 38 | 38 | [
"Ba",
"Cu",
"La",
"Nd",
"O"
] |
mp-1183079 | mp-1183079 | Ac2MgTl | # generated using pymatgen
data_Ac2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84117295
_cell_length_b 5.84117295
_cell_length_c 5.84117295
_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_Ac2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26066601
_cell_length_b 8.26066601
_cell_length_c 8.26066601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.686201387532834,
1.1923244355706284,
2.9205864750000017
],
[
5.058604162598491,
3.5769733067118885,
8.761759425
],
[
3.372402775065662,
2.3846488711412586,
5.841172950000001
],
[
0,
0,
0
]
] | [
[
5.05860416259849,
0,
2.9205864750000003
],
[
1.6862013875328299,
4.769297742282518,
2.920586475
],
[
0,
0,
5.841172949999999
]
] | [
89,
89,
12,
81
] | [
1,
1,
1
] | -0.209 | 0 | 0 | 225 | 225 | [
"Ac",
"Mg",
"Tl"
] |
mp-865811 | mp-865811 | LaYbAg2 | # generated using pymatgen
data_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30343804
_cell_length_b 5.30343804
_cell_length_c 5.30343804
_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_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50019400
_cell_length_b 7.50019400
_cell_length_c 7.50019400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0619413800245003,
2.1651195134110215,
5.303438039999999
],
[
0,
0,
0
],
[
1.5309706900122508,
1.0825597567055116,
2.6517190200000003
],
[
4.592912070036751,
3.2476792701165316,
7.9551570599999994
]
] | [
[
4.592912070036752,
0,
2.6517190200000003
],
[
1.5309706900122497,
4.330239026822041,
2.6517190200000003
],
[
0,
0,
5.30343804
]
] | [
57,
70,
47,
47
] | [
1,
1,
1
] | -0.375 | 0 | 0 | 225 | 225 | [
"La",
"Yb",
"Ag"
] |
mp-30991 | mp-30991 | Ba(IO3)2 | # generated using pymatgen
data_Ba(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58253646
_cell_length_b 7.58253646
_cell_length_c 8.52064010
_cell_angle_alpha 58.96502953
_cell_angle_beta 58.96502953
_cell_angle_gamma 67.05656565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64180601
_cell_length_b 8.37640600
_cell_length_c 8.52064010
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.20417262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.6270370209172902,
2.2745432956069664,
5.170355351609269
],
[
3.752296855208237,
4.129211594344486,
-1.606365274740807
],
[
0.35079767901635994,
5.404794742138585,
-0.27271321232156315
],
[
-0.537054817489251,
1.3322819935897297,
1.1416754444262274
]... | [
[
6.948379744797029,
0,
-3.035601767248748
],
[
-3.823119910506082,
6.403754889951452,
-1.367675629140247
],
[
0,
0,
7.967267473257457
]
] | [
56,
56,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.546154 | 3.5469 | 0 | 15 | 15 | [
"Ba",
"I",
"O"
] |
mp-756578 | mp-756578 | LaMgI5 | # generated using pymatgen
data_LaMgI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87756165
_cell_length_b 7.87756165
_cell_length_c 17.47629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.85827534
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMgI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36142800
_cell_length_b 15.13941399
_cell_length_c 17.47629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4346719679902964e-17,
7.33662057823331,
13.107223500000002
],
[
2.180713998536635,
0.2330864178225521,
4.369074500000001
],
[
0,
0,
0
],
[
0,
0,
8.738149
],
[
-3.3598760375194745e-16,
1.5118824389082455,
14.958452794544
],
[
-3.... | [
[
4.361427997073269,
0,
1.2354919983354762e-15
],
[
-2.180713998536635,
7.569706996055863,
4.823615329879221e-16
],
[
0,
0,
17.476298
]
] | [
57,
57,
12,
12,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.593965 | 1.9732 | 0.015375 | 63 | 63 | [
"I",
"La",
"Mg"
] |
mp-13534 | mp-13534 | LaZnNi | # generated using pymatgen
data_LaZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26656175
_cell_length_b 7.26656175
_cell_length_c 3.94272300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999771
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26656175
_cell_length_b 7.26656175
_cell_length_c 3.94272300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4093287031712357e-15,
6.293027218883416,
0.6096352130580402
],
[
3.9427230000000013,
3.674473420997151,
5.145103433349503
],
[
3.942723000000001,
2.618553797886265,
1.5118226005525393
],
[
1.9713615000000018,
4.852603632698753,
2.8016517550104476
],
... | [
[
3.942723,
0,
2.414221550937325e-16
],
[
2.4093287031712357e-15,
6.293027218883416,
-3.6332811265199596
],
[
0,
0,
7.26656175
]
] | [
57,
57,
57,
30,
30,
30,
28,
28,
28
] | [
1,
1,
1
] | -0.391875 | 0 | 0 | 189 | 189 | [
"La",
"Ni",
"Zn"
] |
mp-1226551 | mp-1226551 | CePtRh | # generated using pymatgen
data_CePtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43440281
_cell_length_b 5.43440281
_cell_length_c 5.43440281
_cell_angle_alpha 120.57341630
_cell_angle_beta 119.45624532
_cell_angle_gamma 89.97703827
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CePtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38723400
_cell_length_b 5.47900600
_cell_length_c 7.68694600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6807802646653425,
1.6793836270085538,
8.10134874379624
],
[
1.57438087886594,
2.782268286915193,
2.6757065390761023
],
[
6.255161143531283,
4.461651913923748,
8.059853877857893
],
[
2.3394509461089417,
3.928427300009872e-18,
4.052320053431469
],
[
... | [
[
4.678901892217883,
0,
2.6702372968340393
],
[
1.5762592513133997,
4.461651913923748,
2.672415176009405
],
[
0,
0,
5.4344028100288995
]
] | [
58,
58,
78,
78,
45,
45
] | [
1,
1,
1
] | -0.887137 | 0 | 0 | 74 | 74 | [
"Ce",
"Pt",
"Rh"
] |
mp-8249 | mp-8249 | TlPS3 | # generated using pymatgen
data_TlPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15846103
_cell_length_b 7.15846103
_cell_length_c 7.15846103
_cell_angle_alpha 120.30260698
_cell_angle_beta 108.25444739
_cell_angle_gamma 100.49767170
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12569400
_cell_length_b 8.38953600
_cell_length_c 9.15502200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
6.886097001880059,
1.547214338811289,
9.475241142494346
],
[
8.295805373530344,
4.6380308332533815,
7.018595446776758
],
[
3.9562540663999353,
4.095133308765749,
7.42250707202964
],
[
5.045229243715038,
2.090111863298922,
5.524791036530765
],
[
5... | [
[
6.180419065295429,
0,
3.5465384807106988
],
[
2.8210642448195453,
6.18524517206467,
2.2422985987776207
],
[
0,
0,
7.158461029072086
]
] | [
81,
81,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.628054 | 1.7793 | 0 | 71 | 71 | [
"Tl",
"P",
"S"
] |
mp-568058 | mp-568058 | YbIn2 | # generated using pymatgen
data_YbIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93507584
_cell_length_b 4.93507584
_cell_length_c 7.64262800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999785
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93507584
_cell_length_b 4.93507584
_cell_length_c 7.64262800
_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,
5.731971
],
[
0,
0,
1.910657
],
[
2.4675380001881675,
1.4246336669153887,
7.288460975852002
],
[
2.4675380001881675,
1.4246336669153887,
4.1754810241480005
],
[
1.8743984141195775e-16,
2.849267333830778,
0.3541670241480004
],
[
... | [
[
4.935076000376334,
0,
1.3979932521490568e-15
],
[
-2.4675380001881666,
4.273901000746166,
3.021862415502717e-16
],
[
0,
0,
7.642628
]
] | [
70,
70,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.459247 | 0 | 0 | 194 | 194 | [
"In",
"Yb"
] |
mp-2209 | mp-2209 | CeGa2 | # generated using pymatgen
data_CeGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27026528
_cell_length_b 4.27026528
_cell_length_c 4.25222900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998877
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27026528
_cell_length_b 4.27026528
_cell_length_c 4.25222900
_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
],
[
2.1261145,
1.232719543955204,
2.1351323983863977
],
[
2.1261145000000004,
2.4654390879104073,
-4.832272049961296e-7
]
] | [
[
4.252229,
0,
2.603739317045775e-16
],
[
1.4158654381627188e-15,
3.6981586318656103,
-2.1351333648408075
],
[
0,
0,
4.27026528
]
] | [
58,
31,
31
] | [
1,
1,
1
] | -0.590654 | 0 | 0 | 191 | 191 | [
"Ce",
"Ga"
] |
mp-9086 | mp-9086 | CsDyS2 | # generated using pymatgen
data_CsDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39993147
_cell_length_b 8.39993147
_cell_length_c 8.39993179
_cell_angle_alpha 28.30567085
_cell_angle_beta 28.30567085
_cell_angle_gamma 28.30566837
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10772221
_cell_length_b 4.10772221
_cell_length_c 24.17456323
_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
],
[
2.9239638473142024,
1.7597447914314526,
5.204342439856956
],
[
4.519623550142814,
2.7200691995218413,
7.2763896243003705
],
[
1.3283041444855908,
0.799420383341063,
3.1322952554135366
]
] | [
[
3.983040461347782,
0,
1.0043765448569553
],
[
1.8648872332806226,
3.5194895828629043,
1.0043765448569553
],
[
0,
0,
8.39993179
]
] | [
55,
66,
16,
16
] | [
1,
1,
1
] | -2.068447 | 2.2541 | 0.002482 | 166 | 166 | [
"Cs",
"Dy",
"S"
] |
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