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-20903 | mp-20903 | PrIn3 | # generated using pymatgen
data_PrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74959300
_cell_length_b 4.74959300
_cell_length_c 4.74959300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74959300
_cell_length_b 4.74959300
_cell_length_c 4.74959300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.3747965,
0,
2.3747965
],
[
-1.4541434661756687e-16,
2.3747965,
2.3747965
],
[
2.3747965,
2.3747965,
2.9082869323513373e-16
]
] | [
[
4.749593,
0,
2.9082869323513373e-16
],
[
-2.9082869323513373e-16,
4.749593,
2.9082869323513373e-16
],
[
0,
0,
4.749593
]
] | [
59,
49,
49,
49
] | [
1,
1,
1
] | -0.465823 | 0 | 0 | 221 | 221 | [
"In",
"Pr"
] |
mp-11102 | mp-11102 | YbInRh | # generated using pymatgen
data_YbInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19224200
_cell_length_b 7.22546900
_cell_length_c 8.52988100
_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_YbInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19224200
_cell_length_b 7.22546900
_cell_length_c 8.52988100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0480605,
0.204524125514,
1.5033318170830001
],
[
3.1441814999999997,
7.020944874486,
7.026549182917
],
[
1.0480604999999998,
3.8172586255140004,
2.761608682917
],
[
3.1441815,
3.4082103744860004,
5.768272317083
],
[
3.1441815,
2.54226681671... | [
[
4.192242,
0,
2.567007873275549e-16
],
[
-4.4243237415942136e-16,
7.225469,
4.4243237415942136e-16
],
[
0,
0,
8.529881
]
] | [
70,
70,
70,
70,
49,
49,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.653182 | 0 | 0 | 62 | 62 | [
"In",
"Rh",
"Yb"
] |
mp-27697 | mp-27697 | ThI4 | # generated using pymatgen
data_ThI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21355500
_cell_length_b 8.46589800
_cell_length_c 14.50008736
_cell_angle_alpha 68.07280296
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46589800
_cell_length_b 8.21355500
_cell_length_c 14.50008736
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.92719704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2286009477599995,
2.6562955765245744,
3.7727501643721033
],
[
0.12182344775999993,
1.4717843285596934,
2.187290914273867
],
[
3.9849540522399987,
5.599864233643962,
8.147331992919835
],
[
8.09173155224,
6.7843754816088415,
9.732791243018072
],
[
... | [
[
8.213555,
0,
5.029351920185369e-16
],
[
-5.055439842385959e-16,
8.256159810168537,
-1.8727664390846546
],
[
0,
0,
13.79284859637659
]
] | [
90,
90,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.539617 | 1.8452 | 0 | 14 | 14 | [
"I",
"Th"
] |
mp-27713 | mp-27713 | VBr2O | # generated using pymatgen
data_VBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71586178
_cell_length_b 3.65497858
_cell_length_c 7.60287552
_cell_angle_alpha 104.17206590
_cell_angle_beta 104.33662900
_cell_angle_gamma 89.98646616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65497858
_cell_length_b 3.71586178
_cell_length_c 14.25452428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.218477253974245,
3.5986609204091735,
8.474584726347041
],
[
3.030483039084983,
1.3519858718353144,
3.0063740291381666
],
[
0.30199134239963327,
2.246682245902897,
6.334034717555107
],
[
1.77547226678446,
0.000003598664519177175,
8.007772798325947
]
... | [
[
3.550944970523865,
0,
0.8658280640924529
],
[
-0.21847747245171745,
3.598664519073693,
0.8997277595228391
],
[
0,
0,
7.5748578665519615
]
] | [
23,
35,
35,
8
] | [
1,
1,
1
] | -1.607653 | 0.4054 | 0 | 71 | 71 | [
"Br",
"O",
"V"
] |
mp-1184701 | mp-1184701 | Ho5Mg | # generated using pymatgen
data_Ho5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27736288
_cell_length_b 9.27736288
_cell_length_c 5.58321200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.96225369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54640800
_cell_length_b 18.21265599
_cell_length_c 5.58321200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.003237355488552716,
2.791606,
0.01662551005275769
],
[
2.335779833210004,
2.791606,
2.7180856382049137
],
[
1.15960333086253,
2.791606,
5.955168316435157
],
[
1.926024616099227,
5.50829484071734e-32,
0.6137787416240957
],
[
3.0850744636040357,
... | [
[
3.4810274070458767,
0,
-0.6778332301530187
],
[
8.97848967514639e-16,
5.583212,
3.418731352380546e-16
],
[
0,
0,
9.27736288
]
] | [
67,
67,
67,
67,
67,
12
] | [
1,
1,
1
] | 0.033839 | 0 | 0.058351 | 38 | 38 | [
"Ho",
"Mg"
] |
mp-570562 | mp-570562 | Te3Pt2 | # generated using pymatgen
data_Te3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05948343
_cell_length_b 4.05948343
_cell_length_c 17.72989378
_cell_angle_alpha 83.64836496
_cell_angle_beta 83.64836496
_cell_angle_gamma 59.97113214
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03225399
_cell_length_b 4.05771200
_cell_length_c 17.72989378
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.33820490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.317046556415746e-16,
1.635668493042692,
12.718988792987867
],
[
2.028855998073129,
3.2351106213475256,
15.341851438580226
],
[
2.028855998073128,
2.4494713882320247,
9.842241857494498
],
[
2.028855998073128,
1.851659648838229,
4.561804231754894
],
... | [
[
4.0577119961462556,
0,
2.4846320039711644e-16
],
[
-2.0288559980731264,
3.4873281418809214,
-0.44910075525723986
],
[
0,
0,
17.72989378
]
] | [
52,
52,
52,
52,
52,
52,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.63323 | 0 | 0.004561 | 12 | 12 | [
"Pt",
"Te"
] |
mp-1214797 | mp-1214797 | Ba2ErReO6 | # generated using pymatgen
data_Ba2ErReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95170300
_cell_length_b 5.96515300
_cell_length_c 10.34742152
_cell_angle_alpha 54.74879687
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2ErReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96515300
_cell_length_b 5.95170300
_cell_length_c 10.34742152
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.25120313
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.0008605560059998,
5.962717178047576,
2.105610808166589
],
[
2.950842443994,
0.002433781591533204,
6.339467305528676
],
[
0.02500905600600071,
2.9850092614110872,
2.111994474708952
],
[
5.926693943994,
2.9801416982280204,
6.333083638986314
],
[
... | [
[
5.951703,
0,
3.64436701421285e-16
],
[
-3.6526015145763984e-16,
5.965150959639109,
-0.004933773972090879
],
[
0,
0,
8.450011887667356
]
] | [
56,
56,
56,
56,
68,
68,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.058356 | 0 | 0.002391 | 14 | 14 | [
"Ba",
"Er",
"O",
"Re"
] |
mp-639755 | mp-639755 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90498379
_cell_length_b 4.90498379
_cell_length_c 4.90498379
_cell_angle_alpha 106.98480315
_cell_angle_beta 106.98480315
_cell_angle_gamma 114.56743227
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83623800
_cell_length_b 5.83623800
_cell_length_c 5.30208600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_... | [
[
0,
0,
0
]
] | [
[
4.691039528599207,
0,
-1.432834293727973
],
[
-2.5699681369410543,
3.9244255171490696,
-1.432834294543423
],
[
0,
0,
4.904983790000001
]
] | [
37
] | [
1,
1,
1
] | 0.016236 | 0 | 0.016236 | 139 | 139 | [
"Rb"
] |
mp-1223062 | mp-1223062 | LaAg5 | # generated using pymatgen
data_LaAg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66503815
_cell_length_b 5.66503815
_cell_length_c 9.28416100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000181
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66503815
_cell_length_b 5.66503815
_cell_length_c 9.28416100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.52853996907389e-16,
3.270711330698859,
0.8328913674710006
],
[
2.8325189975075458,
1.635355665349429,
8.451269632529
],
[
0,
0,
4.6420805
],
[
0,
0,
0
],
[
-3.231055387017983e-17,
1.6697504657030586,
6.855545176493
],
[
-1.38647... | [
[
5.665037995015091,
0,
1.604774655870586e-15
],
[
-2.8325189975075453,
4.906066996048288,
3.4688354187225716e-16
],
[
0,
0,
9.284161
]
] | [
57,
57,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.074809 | 0 | 0.074572 | 164 | 164 | [
"Ag",
"La"
] |
mp-755075 | mp-755075 | CrPO4F | # generated using pymatgen
data_CrPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15174100
_cell_length_b 5.16430152
_cell_length_c 7.29537955
_cell_angle_alpha 107.21214898
_cell_angle_beta 109.22435182
_cell_angle_gamma 96.40638398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15174100
_cell_length_b 5.16430152
_cell_length_c 7.29537955
_cell_angle_alpha 107.21214898
_cell_angle_beta 109.22435182
_cell_angle_gamma 96.40638398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.647689775
],
[
0.8564301031299264,
3.099568024396202,
4.032595669084603
],
[
2.864876522850742,
1.6991711624543524,
0.03830888626147769
],
[
2.214424158767593,
3.6731805143571967,
4.458962782773621
],
[
0.3510... | [
[
4.864461943436305,
0,
-1.6963034315655023
],
[
-1.1431553174556366,
4.798739186850555,
-1.528171563088417
],
[
0,
0,
7.29537955
]
] | [
24,
24,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.458952 | 0 | 0.044246 | 2 | 2 | [
"Cr",
"F",
"O",
"P"
] |
mp-1219966 | mp-1219966 | PrDyC4 | # generated using pymatgen
data_PrDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78125500
_cell_length_b 3.78125500
_cell_length_c 6.37937200
_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_PrDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78125500
_cell_length_b 3.78125500
_cell_length_c 6.37937200
_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
],
[
1.8906274999999997,
1.8906275,
3.1896860000000005
],
[
0,
0,
3.8361332822480003
],
[
1.8906274999999997,
1.8906275,
0.6537261457000002
],
[
1.8906274999999997,
1.8906275,
5.725645854300001
],
[
0,
0,
2.5432387... | [
[
3.781255,
0,
2.315350916254962e-16
],
[
-2.315350916254962e-16,
3.781255,
2.315350916254962e-16
],
[
0,
0,
6.379372
]
] | [
59,
66,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.116926 | 0 | 0.065622 | 123 | 123 | [
"C",
"Dy",
"Pr"
] |
mp-1179854 | mp-1179854 | PrGa2Co3 | # generated using pymatgen
data_PrGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17171905
_cell_length_b 9.17171905
_cell_length_c 3.82494400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000759
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17171905
_cell_length_b 9.17171905
_cell_length_c 3.82494400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.912472000000001,
2.6476470287275173,
4.585859875735112
],
[
1.912472000000002,
5.295294057455033,
7.014702255228252e-7
],
[
1.9124720000000008,
2.5184206725493845,
7.717708419181832
],
[
1.912472000000002,
5.424520413633164,
... | [
[
3.824944,
0,
2.3421027132589366e-16
],
[
3.041009561997933e-15,
7.9429410861825485,
-4.58585847279466
],
[
0,
0,
9.17171905
]
] | [
59,
59,
59,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.319412 | 0 | 0.027369 | 191 | 191 | [
"Co",
"Ga",
"Pr"
] |
mvc-9587 | mvc-9587 | Ca(BiO2)2 | # generated using pymatgen
data_Ca(BiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05530822
_cell_length_b 7.05530822
_cell_length_c 7.05530732
_cell_angle_alpha 59.92079545
_cell_angle_beta 59.92079545
_cell_angle_gamma 59.92079459
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(BiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04685982
_cell_length_b 7.04685982
_cell_length_c 17.29224194
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.01746781393674242,
0.01234422549808572,
7.025003828875596
],
[
5.091888121317917,
3.5983561199011915,
5.277111658481873
],
[
2.0171375497982096,
1.425478933170319,
3.5559392789632343
],
[
1.9982275318187328,
3.6016479133673487,
7.063561151757466
],
... | [
[
6.10519375437822,
0,
3.519210135150473
],
[
2.0383092464340957,
5.754883682091244,
3.519210135150474
],
[
0,
0,
7.05530732
]
] | [
20,
20,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.067778 | 1.6744 | 0.072479 | 160 | 160 | [
"Bi",
"Ca",
"O"
] |
mp-1025568 | mp-1025568 | MnAg2GeTe4 | # generated using pymatgen
data_MnAg2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86093473
_cell_length_b 7.86093473
_cell_length_c 7.86093473
_cell_angle_alpha 132.92255100
_cell_angle_beta 132.92255100
_cell_angle_gamma 68.77580299
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MnAg2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27882400
_cell_length_b 6.27882400
_cell_length_c 12.97420200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.6198388209815537,
4.238830039684437,
1.422901013201122
],
[
4.044189828659199,
1.4129433465614794,
1.4229010134993985
],
[
2.3320143248203764,
2.8258866931229587,
-2.5075663516497406
],
[
1.7482551709740406,
2.1184994325536475,... | [
[
5.756365332498022,
0,
-2.5075663513514628
],
[
-1.092336682857269,
5.6517733862459165,
-2.507566351948018
],
[
0,
0,
7.86093473
]
] | [
25,
47,
47,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.298514 | 0 | 0.004934 | 121 | 121 | [
"Ag",
"Ge",
"Mn",
"Te"
] |
mp-1188841 | mp-1188841 | BaNb2V2O11 | # generated using pymatgen
data_BaNb2V2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17590121
_cell_length_b 10.17590121
_cell_length_c 10.17590070
_cell_angle_alpha 32.27713541
_cell_angle_beta 32.27713541
_cell_angle_gamma 32.27713584
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BaNb2V2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65701389
_cell_length_b 5.65701389
_cell_length_c 28.91254469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
6.884669441861263,
4.196916083453268,
6.735326621071201
],
[
1.0389533432000206,
0.6333492163793532,
6.585435209209426
],
[
4.754157823791201,
2.898149519368973,
3.9221515838503125
],
[
3.1694649612700845,
1.932115780463649,
... | [
[
5.4340838302566565,
0,
1.5724305651403119
],
[
2.4895389548046283,
4.830265299832622,
1.5724305651403119
],
[
0,
0,
10.1759007
]
] | [
56,
41,
41,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.867385 | 2.1339 | 0 | 166 | 166 | [
"Ba",
"Nb",
"O",
"V"
] |
mp-1113539 | mp-1113539 | Cs2CoAgF6 | # generated using pymatgen
data_Cs2CoAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32573400
_cell_length_b 6.32573370
_cell_length_c 6.32573382
_cell_angle_alpha 59.99999956
_cell_angle_beta 59.99999905
_cell_angle_gamma 59.99999845
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2CoAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94593852
_cell_length_b 8.94593852
_cell_length_c 8.94593852
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.478246252684753,
3.8737050013493786,
9.488600251770908
],
[
1.826082084228251,
1.2912350004497928,
3.1628667505903048
],
[
0,
0,
0
],
[
3.6521641684565025,
2.582470000899586,
6.325733501180606
],
[
2.6310848049178692,
4.026494256482602,
... | [
[
5.478246254461025,
0,
3.1628665508995844
],
[
1.8260820824519794,
5.164940001799171,
3.1628667496624425
],
[
0,
0,
6.325733701799184
]
] | [
55,
55,
27,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.326337 | 1.8768 | 0.043119 | 225 | 225 | [
"Ag",
"Co",
"Cs",
"F"
] |
mp-546864 | mp-546864 | Y2C(NO)2 | # generated using pymatgen
data_Y2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74459887
_cell_length_b 3.74459887
_cell_length_c 8.22846800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001538
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74459887
_cell_length_b 3.74459887
_cell_length_c 8.22846800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8722989997491208,
1.080972666564892,
2.6533847051520003
],
[
8.346664102475641e-17,
2.161945333129785,
5.5750832948480005
],
[
0,
0,
0
],
[
0,
0,
6.992321709295999
],
[
0,
0,
1.2361462907040002
],
[
1.8722989997491208,
1.080... | [
[
3.7445979994982403,
0,
1.0607582811106045e-15
],
[
-1.8722989997491202,
3.2429179996946766,
2.2929055101181476e-16
],
[
0,
0,
8.228468
]
] | [
39,
39,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.461758 | 3.9678 | 0 | 164 | 164 | [
"C",
"N",
"O",
"Y"
] |
mp-1223246 | mp-1223246 | La2GaNiO6 | # generated using pymatgen
data_La2GaNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48665164
_cell_length_b 5.48887334
_cell_length_c 5.48495424
_cell_angle_alpha 61.32071689
_cell_angle_beta 61.29645303
_cell_angle_gamma 61.27295321
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2GaNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59297961
_cell_length_b 5.59297961
_cell_length_c 13.30670631
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.5882843856841724,
1.133910310767586,
2.6809377136330528
],
[
4.784846164097872,
3.417145373319202,
8.077293182933095
],
[
3.186570996324683,
2.2755164643928056,
5.3791278422683195
],
[
4.812042269143536,
0.000036408481881385687,
8.121115345067718
],
... | [
[
4.8120586529077904,
0,
2.632264146294829
],
[
1.5610734579477132,
4.551060235147022,
2.6370905584885387
],
[
0,
0,
5.48887334
]
] | [
57,
57,
31,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.756797 | 0 | 0.046484 | 148 | 148 | [
"Ga",
"La",
"Ni",
"O"
] |
mp-1216988 | mp-1216988 | Tm(VFe5)2 | # generated using pymatgen
data_Tm(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69147700
_cell_length_b 6.41300674
_cell_length_c 6.41300674
_cell_angle_alpha 97.68154896
_cell_angle_beta 111.45548171
_cell_angle_gamma 68.54451829
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69147700
_cell_length_b 8.44025600
_cell_length_c 8.44149000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.5860747175145047,
2.1329264187899097,
3.701449721763592
],
[
2.963156204575035,
3.8356720700921354,
5.2864302053906895
],
[
3.8712380011011596,
4.615642552020752,
2.975867329762697
],
[
2.6779929209883804,
1.3529559368612933,
... | [
[
4.366367036561572,
0,
1.7160406007893618
],
[
2.1828638855279685,
5.968598488882046,
0.8588322205519209
],
[
0,
0,
6.413007105812998
]
] | [
69,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.079808 | 0 | 0.034305 | 71 | 71 | [
"Fe",
"Tm",
"V"
] |
mp-1228436 | mp-1228436 | Al3GaN4 | # generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14858500
_cell_length_b 5.07768100
_cell_length_c 5.45158596
_cell_angle_alpha 89.96605293
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07768100
_cell_length_b 3.14858500
_cell_length_c 5.45158596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03394707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5742924999999999,
2.5377686638769883,
4.541082839598405
],
[
1.5742925,
0.004351571853207211,
0.8991653601535878
],
[
-2.260375565646311e-19,
0.0036914734390684277,
3.6447090449861386
],
[
-1.5543952945839337e-16,
2.5385201605330847,
1.8206056011623153... | [
[
3.148585,
0,
1.9279522710466846e-16
],
[
-3.1091823461434814e-16,
5.077680108759873,
0.003008465609937464
],
[
0,
0,
5.45158596
]
] | [
13,
13,
13,
31,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.347368 | 3.4096 | 0.005134 | 6 | 6 | [
"Al",
"Ga",
"N"
] |
mp-1027581 | mp-1027581 | Te2Mo2SeS | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39870623
_cell_length_b 3.39870623
_cell_length_c 40.02570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000445
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39870623
_cell_length_b 3.39870623
_cell_length_c 40.02570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6993530006985744,
0.9811220003907978,
11.77748364484
],
[
3.1831182129396885e-16,
1.9622440007815958,
23.151828388920002
],
[
3.1831182129396885e-16,
1.9622440007815958,
19.403621244194994
],
[
1.6993530006985744,
0.9811220003907978,
15.523929658545
... | [
[
3.398706001397149,
0,
9.627750526292587e-16
],
[
-1.699353000698574,
2.9433660011723934,
2.081107352905834e-16
],
[
0,
0,
40.025705
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.76928 | 0.6895 | 0.056396 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-865221 | mp-865221 | Dy2IrPd | # generated using pymatgen
data_Dy2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89775815
_cell_length_b 4.89775815
_cell_length_c 4.89775815
_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_Dy2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92647600
_cell_length_b 6.92647600
_cell_length_c 6.92647600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4138609931640918,
0.9997506959214757,
2.4488790749999985
],
[
4.241582979492276,
2.9992520877644284,
7.346637225
],
[
2.8277219863281835,
1.9995013918429518,
4.897758149999999
],
[
0,
0,
0
]
] | [
[
4.241582979492276,
0,
2.448879075
],
[
1.4138609931640918,
3.9990027836859046,
2.4488790750000002
],
[
0,
0,
4.89775815
]
] | [
66,
66,
77,
46
] | [
1,
1,
1
] | -0.913829 | 0 | 0 | 225 | 225 | [
"Dy",
"Ir",
"Pd"
] |
mp-1079329 | mp-1079329 | HoZnPd | # generated using pymatgen
data_HoZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28900345
_cell_length_b 7.28900345
_cell_length_c 3.83574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999503
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28900345
_cell_length_b 7.28900345
_cell_length_c 3.83574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.438205102259241e-15,
3.7565085423759887,
-2.168821435387451
],
[
9.785645211267131e-16,
2.5559539297309195,
1.475680393752093
],
[
3.835747,
6.244306333843544e-17,
4.3376422190743
],
[
1.9178735000000007,
1.5851918884579592,
-0.9152110551878057
],
... | [
[
3.835747,
0,
2.3487176429445315e-16
],
[
2.416769623385954e-15,
6.312462472106908,
-3.6445022725610587
],
[
0,
0,
7.289003450000001
]
] | [
67,
67,
67,
30,
30,
30,
46,
46,
46
] | [
1,
1,
1
] | -0.761664 | 0 | 0 | 189 | 189 | [
"Ho",
"Pd",
"Zn"
] |
mp-567808 | mp-567808 | Tm(CuGe)2 | # generated using pymatgen
data_Tm(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90643559
_cell_length_b 5.90643559
_cell_length_c 5.90643559
_cell_angle_alpha 140.27525861
_cell_angle_beta 140.27525861
_cell_angle_gamma 57.43559532
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01356400
_cell_length_b 4.01356400
_cell_length_c 10.35985200
_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
],
[
2.70794624089141,
0.9356301070729752,
1.589561512925397
],
[
0.5742327623587732,
2.806890321218925,
1.589561512888497
],
[
1.25405495356183,
1.4299422052417692,
3.4714102359301733
],
[
2.028124049688353,
2.3125782230501315,
-... | [
[
3.774802980157728,
0,
-1.3636562820561526
],
[
-0.49262397690754506,
3.7425204282919,
-1.3636562821299532
],
[
0,
0,
5.90643559
]
] | [
69,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.459592 | 0 | 0 | 139 | 139 | [
"Cu",
"Ge",
"Tm"
] |
mp-12451 | mp-12451 | LiLa2OsO6 | # generated using pymatgen
data_LiLa2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82047600
_cell_length_b 5.58151600
_cell_length_c 9.66193873
_cell_angle_alpha 54.98901286
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiLa2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58151600
_cell_length_b 5.82047600
_cell_length_c 9.66193873
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.01098714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7907255914577274,
2.910238,
3.9702624012704253
],
[
2.8604602425370724,
0.34723795720800005,
2.0027092101242943
],
[
5.511716531836109,
3.257475957208,
1.994452094239979
],
[
0.06973465107934558,
2.5630000427920003,
5.94607... | [
[
5.581451182915456,
0,
0.026898903093848205
],
[
-3.564013651456995e-16,
5.820476,
3.564013651456995e-16
],
[
0,
0,
7.913625899447002
]
] | [
3,
3,
57,
57,
57,
57,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.87708 | 0.3501 | 0 | 14 | 14 | [
"La",
"Li",
"O",
"Os"
] |
mp-4478 | mp-4478 | CaSiPt | # generated using pymatgen
data_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38481000
_cell_length_b 6.38481000
_cell_length_c 6.38481000
_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_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38481000
_cell_length_b 6.38481000
_cell_length_c 6.38481000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9890760525599998,
2.39573394744,
5.58813894744
],
[
2.3957339474399997,
5.58813894744,
3.98907605256
],
[
0.7966710525599999,
0.7966710525599999,
0.79667105256
],
[
5.58813894744,
3.9890760525599998,
2.3957339474400006
],
[
1.0806610165499997,
... | [
[
6.38481,
0,
3.909568564832006e-16
],
[
-3.909568564832006e-16,
6.38481,
3.909568564832006e-16
],
[
0,
0,
6.38481
]
] | [
20,
20,
20,
20,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.952306 | 0 | 0 | 198 | 198 | [
"Ca",
"Si",
"Pt"
] |
mp-753829 | mp-753829 | Cr2O3 | # generated using pymatgen
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12801840
_cell_length_b 5.12819400
_cell_length_c 5.63449781
_cell_angle_alpha 62.92755855
_cell_angle_beta 89.99998088
_cell_angle_gamma 60.00063226
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12817460
_cell_length_b 5.12817460
_cell_length_c 14.38117600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.004427331667736758,
0.0030042321855076903,
5.6255786675353665
],
[
3.1296183703503755,
2.1236060179659724,
5.1449438656485125
],
[
4.285070232584878,
2.907723348180772,
8.518375062620128
],
[
1.9602097349900565,
1.330111070335958,
1.7988269679342412
... | [
[
4.566496580922698,
0,
2.333555801359229
],
[
1.6867967350898947,
4.243265798739116,
2.333663396139109
],
[
0,
0,
5.634263990114501
]
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.304401 | 0 | 0.062187 | 148 | 148 | [
"Cr",
"O"
] |
mp-1025948 | mp-1025948 | Mo2W(SeS2)2 | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23063030
_cell_length_b 3.23063030
_cell_length_c 29.69340600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000620
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23063030
_cell_length_b 3.23063030
_cell_length_c 29.69340600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
26.259749610377998
],
[
1.6153149986240225,
0.9326026658108993,
19.390595839962
],
[
0,
0,
12.520640347584004
],
[
0,
0,
17.682690513654002
],
[
0,
0,
21.098471472864002
],
[
1.6153149986240225,
0.9326026658108993,
2... | [
[
3.2306299972480437,
0,
9.151629956658589e-16
],
[
-1.6153149986240214,
2.797807997432699,
1.9781905280617267e-16
],
[
0,
0,
29.693406
]
] | [
42,
42,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.10139 | 0.798 | 0.043114 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1076048 | mp-1076048 | Na2V2O5 | # generated using pymatgen
data_Na2V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40470700
_cell_length_b 5.63581700
_cell_length_c 8.21806913
_cell_angle_alpha 69.94481420
_cell_angle_beta 70.80333177
_cell_angle_gamma 89.99733248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40470700
_cell_length_b 5.63581700
_cell_length_c 14.46282799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4103710249160193,
4.532382426641736,
4.092671212653547
],
[
2.994660346775151,
0.7190689472988634,
0.4249375384229207
],
[
4.259322876310865,
2.2172811027182986,
4.05600224121172
],
[
0.14651254375458045,
3.033671402797645,
0.46168855629241573
],
[... | [
[
5.104226889322341,
0,
-1.7769990484431268
],
[
-0.6730050034013716,
5.251246575324163,
-1.9323319921876707
],
[
0,
0,
8.217881601887836
]
] | [
11,
11,
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.31967 | 0.1435 | 0.071322 | 46 | 46 | [
"Na",
"O",
"V"
] |
mp-1079197 | mp-1079197 | Ho(SiIr)2 | # generated using pymatgen
data_Ho(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12205700
_cell_length_b 4.12205700
_cell_length_c 9.86922000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12205700
_cell_length_b 4.12205700
_cell_length_c 9.86922000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.2620159777382352e-16,
2.0610285,
2.51135132886
],
[
2.0610285,
0,
7.35786867114
],
[
0,
0,
4.93461
],
[
2.0610285,
2.0610285,
4.93461
],
[
-1.2620159777382352e-16,
2.0610285,
8.57295716832
],
[
2.0610285,
0,
1.296262831... | [
[
4.122057,
0,
2.5240319554764705e-16
],
[
-2.5240319554764705e-16,
4.122057,
2.5240319554764705e-16
],
[
0,
0,
9.86922
]
] | [
67,
67,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.060321 | 0 | 0.029215 | 129 | 129 | [
"Ho",
"Ir",
"Si"
] |
mp-1184733 | mp-1184733 | GdTh3 | # generated using pymatgen
data_GdTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19668400
_cell_length_b 5.19668400
_cell_length_c 5.19668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19668400
_cell_length_b 5.19668400
_cell_length_c 5.19668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
-1.5910256066950661e-16,
2.598342,
2.598342
],
[
2.598342,
0,
2.598342
],
[
2.598342,
2.598342,
3.1820512133901323e-16
]
] | [
[
5.196684,
0,
3.1820512133901323e-16
],
[
-3.1820512133901323e-16,
5.196684,
3.1820512133901323e-16
],
[
0,
0,
5.196684
]
] | [
64,
90,
90,
90
] | [
1,
1,
1
] | 0.067224 | 0 | 0.067224 | 221 | 221 | [
"Gd",
"Th"
] |
mp-1104088 | mp-1104088 | Tb3Pd4 | # generated using pymatgen
data_Tb3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92332524
_cell_length_b 7.92332524
_cell_length_c 7.92332477
_cell_angle_alpha 114.36226982
_cell_angle_beta 114.36226982
_cell_angle_gamma 114.36226962
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.31733781
_cell_length_b 13.31733781
_cell_length_c 5.74084224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.8830624552050131,
5.833253564708753,
-1.241681045542157
],
[
1.196081936617787,
2.513847235436431,
-0.8111493695334884
],
[
-1.9346522471182348,
4.970236817720578,
2.456429033956582
],
[
3.668509044140837,
0.825415244224129,
4.510089282593602
],
[... | [
[
5.570894316877295,
0,
-1.386508597214794
],
[
-2.785447727941472,
6.658668808932881,
-3.2684084057337612
],
[
0,
0,
7.92332524
]
] | [
65,
65,
65,
65,
65,
65,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.925863 | 0 | 0 | 148 | 148 | [
"Pd",
"Tb"
] |
mp-1217515 | mp-1217515 | Ti13Pb3 | # generated using pymatgen
data_Ti13Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79160800
_cell_length_b 5.98951300
_cell_length_c 10.31374600
_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_Ti13Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79160800
_cell_length_b 5.98951300
_cell_length_c 10.31374600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.395804,
2.9947565,
3.4067953237360005
],
[
2.395804,
0,
8.687464216974
],
[
2.3958039999999996,
4.469027208846,
0.8699851025920003
],
[
2.395804,
1.5526554654769997,
6.001764758574
],
[
2.395804,
1.5204857911539997,
0.8699851025920002
... | [
[
4.791608,
0,
2.9340136999844254e-16
],
[
-3.6675189619507304e-16,
5.989513,
3.6675189619507304e-16
],
[
0,
0,
10.313746
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
82,
82,
82
] | [
1,
1,
1
] | -0.028372 | 0 | 0.016983 | 25 | 25 | [
"Pb",
"Ti"
] |
mp-978549 | mp-978549 | SmLuZn2 | # generated using pymatgen
data_SmLuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06169661
_cell_length_b 5.06169661
_cell_length_c 5.06169661
_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_SmLuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15831999
_cell_length_b 7.15831999
_cell_length_c 7.15831999
_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
],
[
2.922371900339717,
2.066428987879232,
5.061696610000002
],
[
4.383557850509575,
3.099643481818847,
7.592544915000001
],
[
1.4611859501698583,
1.0332144939396155,
2.5308483050000006
]
] | [
[
4.383557850509575,
0,
2.530848305000001
],
[
1.4611859501698583,
4.132857975758462,
2.5308483050000006
],
[
0,
0,
5.06169661
]
] | [
62,
71,
30,
30
] | [
1,
1,
1
] | -0.335138 | 0 | 0.010316 | 225 | 225 | [
"Sm",
"Lu",
"Zn"
] |
mp-1217364 | mp-1217364 | Th2(FeNi)5 | # generated using pymatgen
data_Th2(FeNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99242500
_cell_length_b 5.04286000
_cell_length_c 8.64129500
_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_Th2(FeNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99242500
_cell_length_b 5.04286000
_cell_length_c 8.64129500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5439305893870553e-16,
2.52143,
1.5439305893870553e-16
],
[
0,
0,
4.3206475
],
[
-1.5439305893870553e-16,
2.52143,
2.92112064439
],
[
0,
0,
7.19451754333
],
[
0,
0,
1.4467774566699998
],
[
-1.5439305893870553e-16,
2.52143,
... | [
[
3.992425,
0,
2.4446552485429357e-16
],
[
-3.0878611787741107e-16,
5.04286,
3.0878611787741107e-16
],
[
0,
0,
8.641295
]
] | [
90,
90,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.188737 | 0 | 0.064333 | 47 | 47 | [
"Fe",
"Ni",
"Th"
] |
mp-865459 | mp-865459 | Lu2AgRu | # generated using pymatgen
data_Lu2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85694536
_cell_length_b 4.85694536
_cell_length_c 4.85694536
_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_Lu2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86875800
_cell_length_b 6.86875800
_cell_length_c 6.86875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.206238066552956,
2.974259460144587,
7.285418040000001
],
[
1.4020793555176516,
0.9914198200481946,
2.4284726799999996
],
[
2.8041587110353046,
1.9828396400963906,
4.856945359999999
],
[
0,
0,
0
]
] | [
[
4.206238066552956,
0,
2.4284726800000005
],
[
1.402079355517652,
3.965679280192784,
2.4284726800000005
],
[
0,
0,
4.85694536
]
] | [
71,
71,
47,
44
] | [
1,
1,
1
] | -0.440449 | 0 | 0 | 225 | 225 | [
"Lu",
"Ag",
"Ru"
] |
mp-760367 | mp-760367 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06529991
_cell_length_b 7.06529991
_cell_length_c 4.65098690
_cell_angle_alpha 71.51037298
_cell_angle_beta 71.51037298
_cell_angle_gamma 39.12859484
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.31478800
_cell_length_b 4.73183600
_cell_length_c 4.65098690
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.66767527
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7168632176945093,
1.742993247798202,
1.669781369999607
],
[
3.472039129398517,
0.11191150508006001,
3.256632891706798
],
[
1.9077238647789445,
3.4014696023853035,
2.2849000616008066
],
[
2.0096748039014956,
0.7219064598635289,
1.8295867680974731
],
... | [
[
4.410908004132248,
0,
-1.4749812619330729
],
[
-0.5298552888454517,
4.427054277465881,
-1.5845238139074458
],
[
0,
0,
7.06529991
]
] | [
23,
23,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.66043 | 2.651 | 0.053646 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-606604 | mp-606604 | CsLi2F3 | # generated using pymatgen
data_CsLi2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88833020
_cell_length_b 5.88833020
_cell_length_c 5.88833020
_cell_angle_alpha 139.69974208
_cell_angle_beta 139.69974208
_cell_angle_gamma 58.30948234
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsLi2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05683800
_cell_length_b 4.05683800
_cell_length_c 10.28464200
_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
],
[
2.276397752877704,
2.606640393862238,
0.315395377862882
],
[
1.019333389202998,
1.1672106000588638,
2.7779260504778893
],
[
2.7281987892945763,
0.9434627484802757,
1.5466607142222244
],
[
1.6478655710403511,
1.8869254969605511,
... | [
[
3.8085320075488007,
0,
-1.397504385725937
],
[
-0.5128008654680987,
3.773850993921103,
-1.397504385933293
],
[
0,
0,
5.888330200000001
]
] | [
55,
3,
3,
9,
9,
9
] | [
1,
1,
1
] | -3.003849 | 7.0402 | 0.057683 | 139 | 139 | [
"Cs",
"Li",
"F"
] |
mp-9195 | mp-9195 | BaCuSeF | # generated using pymatgen
data_BaCuSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26353300
_cell_length_b 4.26353300
_cell_length_c 9.24654700
_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_BaCuSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26353300
_cell_length_b 4.26353300
_cell_length_c 9.24654700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.305330510377278e-16,
2.1317665,
6.217590873381
],
[
2.1317665,
0,
3.028956126619
],
[
2.1317665,
2.1317665,
2.610661020754556e-16
],
[
0,
0,
0
],
[
-1.305330510377278e-16,
2.1317665,
1.3976618117850002
],
[
2.1317665,
0,
... | [
[
4.263533,
0,
2.610661020754556e-16
],
[
-2.610661020754556e-16,
4.263533,
2.610661020754556e-16
],
[
0,
0,
9.246547
]
] | [
56,
56,
29,
29,
34,
34,
9,
9
] | [
1,
1,
1
] | -2.238798 | 1.4273 | 0 | 129 | 129 | [
"Ba",
"Cu",
"Se",
"F"
] |
mp-1227016 | mp-1227016 | Cd5TeS4 | # generated using pymatgen
data_Cd5TeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29902507
_cell_length_b 4.28907000
_cell_length_c 35.08261472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03834728
_cell_angle_gamma 60.07657179
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd5TeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29404753
_cell_length_b 4.29404753
_cell_length_c 35.08261472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.144537145142928,
1.241477202393976,
31.244354698273117
],
[
2.144535000607853,
1.2413244391344878,
24.517544104599285
],
[
2.14453500060777,
1.2411530462092082,
17.701202692546413
],
[
2.144537145142231,
1.2400538959275265,
11.045785950656482
],
[
... | [
[
4.28907,
0,
2.626297923409469e-16
],
[
-2.1445349981754833,
3.7259331582447004,
-0.0028772783471930556
],
[
0,
0,
35.08261472
]
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
52,
52,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.809987 | 0.0143 | 0.030942 | 156 | 156 | [
"Cd",
"S",
"Te"
] |
mp-21509 | mp-21509 | LaMgGa | # generated using pymatgen
data_LaMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60192014
_cell_length_b 7.60192014
_cell_length_c 4.62584500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000122
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60192014
_cell_length_b 7.60192014
_cell_length_c 4.62584500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.625845000000003,
6.583455877846648,
0.5890121164691212
],
[
4.625845000000002,
3.801827267250638,
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],
[
4.625845000000001,
2.7816286105960097,
1.6059741060855262
],
[
2.3129225000000027,
6.583455877846648,
-1.962640795803139
],
[... | [
[
4.625845,
0,
2.832513136300894e-16
],
[
2.5205213104690318e-15,
6.583455877846648,
-3.800959929818359
],
[
0,
0,
7.601920139999999
]
] | [
57,
57,
57,
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.486129 | 0 | 0 | 189 | 189 | [
"La",
"Mg",
"Ga"
] |
mp-978534 | mp-978534 | SiGe | # generated using pymatgen
data_SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94061861
_cell_length_b 3.94061861
_cell_length_c 6.50873100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001026
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94061861
_cell_length_b 3.94061861
_cell_length_c 6.50873100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-5.965140974588327e-16,
2.2751173328654146,
0.8164552166400005
],
[
1.9703089994447296,
1.1375586664327073,
4.070820716640001
],
[
-5.965140974588327e-16,
2.2751173328654146,
3.251508167091001
],
[
1.9703089994447296,
1.1375586664327073,
6.50587366709100... | [
[
3.9406179988894587,
0,
1.1162862276739986e-15
],
[
-1.9703089994447303,
3.4126759992981226,
2.4129329836984963e-16
],
[
0,
0,
6.508731
]
] | [
14,
14,
32,
32
] | [
1,
1,
1
] | 0.076645 | 0.4089 | 0.076645 | 186 | 186 | [
"Si",
"Ge"
] |
mp-1276866 | mp-1276866 | SrLaFeCoO6 | # generated using pymatgen
data_SrLaFeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56638494
_cell_length_b 9.50044536
_cell_length_c 5.49446603
_cell_angle_alpha 105.46588306
_cell_angle_beta 59.56693103
_cell_angle_gamma 90.00227747
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SrLaFeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57107747
_cell_length_b 5.57107747
_cell_length_c 7.67638060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.707199950385533,
4.143237314422766,
6.1253286871769514
],
[
2.8798252499445827,
1.7791064049409122,
9.411057859826004
],
[
0.9669438227292916,
0.5967307719967666,
6.288649973313833
],
[
4.785863575955023,
2.9564007980063765,
3.010896795540631
],
[
... | [
[
5.295645494414389,
0,
1.4649579531488743
],
[
2.370025222168533,
4.735545087307987,
1.465179213332674
],
[
0,
0,
9.50044536
]
] | [
38,
38,
57,
57,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.389298 | 0 | 0.039879 | 119 | 119 | [
"Co",
"Fe",
"La",
"O",
"Sr"
] |
mp-1247859 | mp-1247859 | Ag5Au3S4 | # generated using pymatgen
data_Ag5Au3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63564150
_cell_length_b 4.81266722
_cell_length_c 13.62472420
_cell_angle_alpha 88.69229496
_cell_angle_beta 88.97708595
_cell_angle_gamma 110.53370742
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ag5Au3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63564150
_cell_length_b 4.81266722
_cell_length_c 13.62472420
_cell_angle_alpha 91.30770504
_cell_angle_beta 91.02291405
_cell_angle_gamma 110.53370742
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.8026999666514848,
3.110016741194265,
3.2317048265754167
],
[
1.6295601722736375,
4.3408381090874375,
9.91807505489383
],
[
2.2484340742234554,
0.48110007089153406,
5.342226050961791
],
[
0.3647776451071671,
3.2841783994570615,
0.08650152970959747
],... | [
[
4.634902743468192,
0,
-0.08275672246578138
],
[
-1.690313464667252,
4.50472449078675,
-0.10983361841061907
],
[
0,
0,
13.6247242
]
] | [
47,
47,
47,
47,
47,
79,
79,
79,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.209519 | 0.9309 | 0.024723 | 1 | 1 | [
"Ag",
"Au",
"S"
] |
mp-998624 | mp-998624 | NaOsO3 | # generated using pymatgen
data_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39863047
_cell_length_b 5.39863047
_cell_length_c 5.39863034
_cell_angle_alpha 60.36734736
_cell_angle_beta 60.36734736
_cell_angle_gamma 60.36734334
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42857813
_cell_length_b 5.42857813
_cell_length_c 13.18705849
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.683828172660293,
3.3212166973485315,
8.052899230483831
],
[
1.5612760575534312,
1.1070722324495106,
2.684299743494611
],
[
0,
0,
0
],
[
3.1225521151068625,
2.214144464899021,
5.368599486989221
],
[
3.7909079857909926,
0.7743571719980643,
... | [
[
4.6925613673864515,
0,
2.669284316989221
],
[
1.5525428628272735,
4.428288929798042,
2.669284316989221
],
[
0,
0,
5.39863034
]
] | [
11,
11,
76,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.638968 | 0 | 0.015422 | 167 | 167 | [
"Na",
"O",
"Os"
] |
mp-1069288 | mp-1069288 | MnGa4 | # generated using pymatgen
data_MnGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86445950
_cell_length_b 4.86445950
_cell_length_c 4.86445950
_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_MnGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61699400
_cell_length_b 5.61699400
_cell_length_c 5.61699400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
1.1465640999748439,
1.985907274850667,
0.8107432498202707
],
[
3.4396922999245323,
1.9859072748506668,
2.432229749460812
],
[
4.983843682020523e-17,
8.632270472327057e-17,
2.4322297499999994
],
[
-4.440892098500626e-16,
3.9718145... | [
[
4.586256399899376,
0,
-1.6214865007189168
],
[
-2.2931281999496886,
3.971814549701334,
-1.6214864996405416
],
[
0,
0,
4.8644595
]
] | [
25,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.176237 | 0 | 0 | 229 | 229 | [
"Ga",
"Mn"
] |
mp-864909 | mp-864909 | HfAlRu2 | # generated using pymatgen
data_HfAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43437411
_cell_length_b 4.43437411
_cell_length_c 4.43437411
_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_HfAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27115201
_cell_length_b 6.27115201
_cell_length_c 6.27115201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.560187086096006,
1.8103256496847138,
4.43437411
],
[
0,
0,
0
],
[
1.2800935430480027,
0.9051628248423561,
2.217187055
],
[
3.840280629144009,
2.7154884745270707,
6.651561165
]
] | [
[
3.8402806291440106,
0,
2.2171870550000006
],
[
1.2800935430480016,
3.6206512993694275,
2.217187055000001
],
[
0,
0,
4.434374109999999
]
] | [
72,
13,
44,
44
] | [
1,
1,
1
] | -0.756082 | 0 | 0 | 225 | 225 | [
"Hf",
"Al",
"Ru"
] |
mp-1223347 | mp-1223347 | KSbWO6 | # generated using pymatgen
data_KSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36586329
_cell_length_b 7.36586329
_cell_length_c 7.36586329
_cell_angle_alpha 120.74413774
_cell_angle_beta 119.67283617
_cell_angle_gamma 89.64178739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28286000
_cell_length_b 7.40225800
_cell_length_c 10.44941600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1621803264627437,
1.7447059015634423,
5.488663785467073
],
[
5.037717027387182,
3.592881513954736,
9.556729683711213
],
[
5.278060062121705,
6.032870046806701,
5.451197599300306
],
[
8.443387780729612,
6.032870046806702,
7.25139561084067
],
[
7... | [
[
6.330655437215815,
0,
3.6003960230807284
],
[
2.115321497026158,
6.0402633291215455,
3.6464470222475667
],
[
0,
0,
7.36586329052835
]
] | [
19,
19,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.151378 | 2.8241 | 0 | 46 | 46 | [
"K",
"O",
"Sb",
"W"
] |
mp-978847 | mp-978847 | SrGaGeH | # generated using pymatgen
data_SrGaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26473984
_cell_length_b 4.26473984
_cell_length_c 4.96421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrGaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26473984
_cell_length_b 4.26473984
_cell_length_c 4.96421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1323699983207463,
1.2311243322510255,
0.009913531364001575
],
[
-5.425974481426207e-16,
2.4622486645020523,
2.198118324116001
],
[
0,
0,
2.798892224568
],
[
-5.425974481426207e-16,
2.4622486645020523,
0.4258946401160006
]
] | [
[
4.264739996641492,
0,
1.2081025169663742e-15
],
[
-2.1323699983207463,
3.693372996753077,
2.611399997126098e-16
],
[
0,
0,
4.964212
]
] | [
38,
31,
32,
1
] | [
1,
1,
1
] | -0.520815 | 0.4258 | 0 | 156 | 156 | [
"Ga",
"Ge",
"H",
"Sr"
] |
mp-22317 | mp-22317 | EuGa2 | # generated using pymatgen
data_EuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87100590
_cell_length_b 5.87100590
_cell_length_c 5.87100590
_cell_angle_alpha 133.53255371
_cell_angle_beta 99.56329648
_cell_angle_gamma 98.34285654
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63202200
_cell_length_b 7.58184400
_cell_length_c 7.67690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
5.733237515971713,
4.294703225701648,
4.258086621078866
],
[
0.624817364919166,
1.0997648024264464,
4.415564219533087
],
[
4.444732646570363,
4.182260934123345,
7.25951359465491
],
[
1.9133222343205163,
1.2122070940047482,
1.414137245957042
],
[
... | [
[
4.256380362329791,
0,
1.8272531271857282
],
[
2.101674518561088,
5.3944680281280935,
0.9753918132574428
],
[
0,
0,
5.8710059001687815
]
] | [
63,
63,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.569535 | 0 | 0 | 74 | 74 | [
"Eu",
"Ga"
] |
mp-8590 | mp-8590 | K2HfF6 | # generated using pymatgen
data_K2HfF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57556300
_cell_length_b 6.57556300
_cell_length_c 8.84126800
_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_K2HfF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57556300
_cell_length_b 6.57556300
_cell_length_c 8.84126800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.013185545135442e-16,
3.2877815,
2.210317
],
[
3.2877815,
0,
2.210317
],
[
3.2877815,
0,
6.630951
],
[
-2.013185545135442e-16,
3.2877815,
6.630951
],
[
0,
0,
0
],
[
3.2877815,
3.2877815,
4.420634
],
[
2.612188430... | [
[
6.575563,
0,
4.026371090270884e-16
],
[
-4.026371090270884e-16,
6.575563,
4.026371090270884e-16
],
[
0,
0,
8.841268
]
] | [
19,
19,
19,
19,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.729757 | 6.7625 | 0.003725 | 128 | 128 | [
"F",
"Hf",
"K"
] |
mp-9538 | mp-9538 | Ag3AsS4 | # generated using pymatgen
data_Ag3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68988500
_cell_length_b 7.03246300
_cell_length_c 7.95420400
_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_Ag3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68988500
_cell_length_b 7.03246300
_cell_length_c 7.95420400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.613145329165,
1.048941083691,
3.9771020000000004
],
[
0.08673435902499972,
4.807096343354,
1.9143860019040002
],
[
3.431676859025,
2.225366656646,
2.0627159980960004
],
[
3.268202829165,
5.983521916309,
5.665047548068548e-16
],
[
3.431676859025... | [
[
6.689885,
0,
4.0963731259569457e-16
],
[
-4.3061416515360966e-16,
7.032463,
4.3061416515360966e-16
],
[
0,
0,
7.954204
]
] | [
47,
47,
47,
47,
47,
47,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.331617 | 0.3576 | 0 | 31 | 31 | [
"Ag",
"As",
"S"
] |
mp-8407 | mp-8407 | Li3LaP2 | # generated using pymatgen
data_Li3LaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23658678
_cell_length_b 4.23658678
_cell_length_c 6.87905300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001215
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3LaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23658678
_cell_length_b 4.23658678
_cell_length_c 6.87905300
_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,
3.4395265
],
[
-1.859127148598029e-15,
2.445994667611532,
4.3916218304650005
],
[
2.118293000981367,
1.222997333805766,
2.4874311695350007
],
[
0,
0,
0
],
[
2.118293000981367,
1.222997333805766,
5.080951094436001
],
[
-1.859... | [
[
4.236586001962736,
0,
1.200127139367541e-15
],
[
-2.11829300098137,
3.6689920014172976,
2.594161219718496e-16
],
[
0,
0,
6.879053
]
] | [
3,
3,
3,
57,
15,
15
] | [
1,
1,
1
] | -1.011274 | 0.6161 | 0 | 164 | 164 | [
"Li",
"La",
"P"
] |
mp-752433 | mp-752433 | LiLa3Ti4O12 | # generated using pymatgen
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57009490
_cell_length_b 5.57009490
_cell_length_c 7.83156784
_cell_angle_alpha 89.53694465
_cell_angle_beta 89.53694465
_cell_angle_gamma 88.89271925
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95305200
_cell_length_b 7.80082000
_cell_length_c 7.83156784
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.64862879
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9706465376295719,
0.9521280821104121,
3.337692962548646
],
[
4.239391986781799,
4.158510853545361,
7.872124297367583
],
[
4.235491755918729,
4.1546850331385725,
3.9708452413896027
],
[
1.420013311289702,
1.392921623098084,
7.750929836660983
],
[
... | [
[
5.569912992425694,
0,
0.04501612837022729
],
[
0.10727894799514544,
5.56887977698474,
0.04501612837022729
],
[
0,
0,
7.83156784
]
] | [
3,
57,
57,
57,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.565504 | 0 | 0.028725 | 8 | 8 | [
"La",
"Li",
"O",
"Ti"
] |
mp-972659 | mp-972659 | SmCoSi3 | # generated using pymatgen
data_SmCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59106541
_cell_length_b 5.59106541
_cell_length_c 5.59106541
_cell_angle_alpha 137.05886082
_cell_angle_beta 137.05886082
_cell_angle_gamma 62.34749880
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09292000
_cell_length_b 4.09292000
_cell_length_c 9.56744801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.014981099347956727,
0.01750943538957215,
0.038089099510380156
],
[
2.129077263941841,
2.4883982094065216,
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],
[
2.744451397773123,
0.9817701857443792,
1.3866389608474006
],
[
0.5453890039773153,
2.8632912892874858,
1.386638961047809... | [
[
3.808894689944177,
0,
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],
[
-0.5892300976474384,
3.7630422070862126,
-1.4981039322173682
],
[
0,
0,
5.59106541
]
] | [
62,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.628172 | 0 | 0 | 107 | 107 | [
"Sm",
"Co",
"Si"
] |
mp-3439 | mp-3439 | SbPO4 | # generated using pymatgen
data_SbPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88490000
_cell_length_b 4.87339200
_cell_length_c 5.28824482
_cell_angle_alpha 83.38555686
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87339200
_cell_length_b 6.88490000
_cell_length_c 5.28824482
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.61444314
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.44896416142726,
4.246157090863835,
1.7212250000000004
],
[
0.8152878391062642,
1.0068879058315885,
5.1636750000000005
],
[
1.1063085082310053,
2.0381709526278304,
1.7212250000000002
],
[
3.1579434923025183,
3.2148740440675927,
5.1636750000000005
],
... | [
[
4.873392000000001,
0,
2.9840919568951595e-16
],
[
-0.6091399994664767,
5.253044996695423,
3.2381160459602856e-16
],
[
0,
0,
6.8849
]
] | [
51,
51,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.355409 | 4.079 | 0 | 11 | 11 | [
"O",
"P",
"Sb"
] |
mp-865126 | mp-865126 | NaTlPd2 | # generated using pymatgen
data_NaTlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71674588
_cell_length_b 4.71674588
_cell_length_c 4.71674588
_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_NaTlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67048599
_cell_length_b 6.67048599
_cell_length_c 6.67048599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7232145035170587,
1.9256034420624695,
4.71674588
],
[
0,
0,
0
],
[
4.084821755275588,
2.8884051630937044,
7.07511882
],
[
1.3616072517585296,
0.9628017210312361,
2.3583729400000015
]
] | [
[
4.084821755275588,
0,
2.3583729399999998
],
[
1.3616072517585285,
3.851206884124939,
2.3583729399999998
],
[
0,
0,
4.71674588
]
] | [
11,
81,
46,
46
] | [
1,
1,
1
] | -0.19085 | 0 | 0 | 225 | 225 | [
"Na",
"Tl",
"Pd"
] |
mp-865866 | mp-865866 | LiZrPt2 | # generated using pymatgen
data_LiZrPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55654519
_cell_length_b 4.55654519
_cell_length_c 4.55654519
_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_LiZrPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44392801
_cell_length_b 6.44392801
_cell_length_c 6.44392801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6307225920211943,
1.8602017842388388,
4.55654519
],
[
0,
0,
0
],
[
3.946083888031791,
2.790302676358257,
6.8348177849999985
],
[
1.3153612960105991,
0.9301008921194202,
2.2782725950000007
]
] | [
[
3.9460838880317914,
0,
2.2782725949999993
],
[
1.3153612960105965,
3.7204035684776757,
2.2782725949999993
],
[
0,
0,
4.55654519
]
] | [
3,
40,
78,
78
] | [
1,
1,
1
] | -0.873355 | 0 | 0 | 225 | 225 | [
"Li",
"Zr",
"Pt"
] |
mp-11660 | mp-11660 | Hf3N4 | # generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81544892
_cell_length_b 5.81544892
_cell_length_c 5.81544892
_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_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71510200
_cell_length_b 6.71510200
_cell_length_c 6.71510200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
4.454821981754767,
0.593536769951032,
2.423103715968353
],
[
2.3987502978679514,
2.967683849755161,
2.423103716290652
],
[
-1.0280358419434092,
4.1547573896572265,
1.4538622301611495
],
[
-2.220446049250313e-16,
1.1870735399020647,
1.45386223
],
[
... | [
[
5.4828578236981755,
0,
-1.9384829741927962
],
[
-2.7414289118490887,
4.748294159608259,
-1.9384829729036017
],
[
0,
0,
5.81544892
]
] | [
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.801066 | 1.0259 | 0.069184 | 220 | 220 | [
"Hf",
"N"
] |
mp-8780 | mp-8780 | Cr2N | # generated using pymatgen
data_Cr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78461377
_cell_length_b 4.78461377
_cell_length_c 4.40968400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999675
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78461377
_cell_length_b 4.78461377
_cell_length_c 4.40968400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.117771110004,
5.662028791278261e-16,
3.223509127579479
],
[
1.1177711100040004,
1.3519563225774158,
0.7805522445229728
],
[
1.117771110004001,
2.791640885238716,
-1.6117547221405435
],
[
3.2919128899960004,
1.3519563225774163,
-0.7805523978975482
],
... | [
[
4.409684,
0,
2.700152697925649e-16
],
[
1.5864046570805949e-15,
4.143597207816132,
-2.3923071200380925
],
[
0,
0,
4.78461377
]
] | [
24,
24,
24,
24,
24,
24,
7,
7,
7
] | [
1,
1,
1
] | -0.506116 | 0 | 0 | 162 | 162 | [
"Cr",
"N"
] |
mp-3882 | mp-3882 | Sm(SiRh)2 | # generated using pymatgen
data_Sm(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82562399
_cell_length_b 5.82562399
_cell_length_c 5.82562399
_cell_angle_alpha 138.84753283
_cell_angle_beta 138.84753283
_cell_angle_gamma 59.60741059
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09487000
_cell_length_b 4.09487000
_cell_length_c 10.11017600
_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
],
[
2.0523077283100863,
2.365136498305844,
-0.3586633265299837
],
[
1.2410698016260882,
1.430243352047425,
3.305975849780176
],
[
2.7401640859775904,
0.9488449625883174,
1.4736562614984723
],
[
0.5532134439585841,
2.8465348877649523,... | [
[
3.8336394069870923,
0,
-1.4391557336281515
],
[
-0.5402618770509188,
3.79537985035327,
-1.4391557331216567
],
[
0,
0,
5.82562399
]
] | [
62,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.075134 | 0 | 0 | 139 | 139 | [
"Rh",
"Si",
"Sm"
] |
mp-1223265 | mp-1223265 | La2Ge3 | # generated using pymatgen
data_La2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17089300
_cell_length_b 4.31354300
_cell_length_c 7.93153749
_cell_angle_alpha 74.22123733
_cell_angle_beta 74.75595197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17089300
_cell_length_b 4.31354300
_cell_length_c 14.68448600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.939483601860549,
1.0361138888429742,
2.8547815534515935
],
[
0.0011591843670644586,
0.0012995448797352763,
0.004261512772132318
],
[
1.5128600917396504,
1.6901781377558003,
5.551380332252243
],
[
0.5012093637821554,
2.807852953174988,
1.839168121471157... | [
[
4.024138629250231,
0,
-1.0966570612662256
],
[
-0.31965294232744185,
4.138677960938426,
-1.172953513551566
],
[
0,
0,
7.931537217803476
]
] | [
57,
57,
32,
32,
32
] | [
1,
1,
1
] | -0.724737 | 0 | 0.060162 | 44 | 44 | [
"Ge",
"La"
] |
mp-1189148 | mp-1189148 | Lu3Ru | # generated using pymatgen
data_Lu3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13557900
_cell_length_b 7.22038400
_cell_length_c 8.91286800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Lu3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13557900
_cell_length_b 7.22038400
_cell_length_c 8.91286800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.045589767442,
4.8849507952,
0.5636586851880004
],
[
1.022199732558,
1.2747587952000001,
3.892775314812
],
[
4.090386,
2.3354332048,
5.020092685188
],
[
5.113379267441999,
5.9456252048,
8.349209314812
],
[
4.090386,
2.3354332048,
8.34920... | [
[
6.135579,
0,
3.756958591632859e-16
],
[
-4.4212100771073817e-16,
7.220384,
4.4212100771073817e-16
],
[
0,
0,
8.912868
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.396297 | 0 | 0 | 62 | 62 | [
"Lu",
"Ru"
] |
mp-2058 | mp-2058 | Ni3B | # generated using pymatgen
data_Ni3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38439700
_cell_length_b 5.17722100
_cell_length_c 6.62045900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_Ni3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38439700
_cell_length_b 5.17722100
_cell_length_c 6.62045900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
2.8754716972739995,
4.245228030022,
6.204588247456001
],
[
0.6832731972739998,
3.5206034699780004,
0.41587075254400024
],
[
3.701123802726,
1.656617530022,
3.7261002525440006
],
[
1.5089253027260001,
0.9319929699780001,
2.894358747456
],
[
3.8000... | [
[
4.384397,
0,
2.684668876120629e-16
],
[
-3.1701335630642297e-16,
5.177221,
3.1701335630642297e-16
],
[
0,
0,
6.620459
]
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.262847 | 0 | 0 | 62 | 62 | [
"Ni",
"B"
] |
mp-1106117 | mp-1106117 | La5AgPb3 | # generated using pymatgen
data_La5AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88626556
_cell_length_b 9.88626556
_cell_length_c 6.97075900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999708
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88626556
_cell_length_b 9.88626556
_cell_length_c 6.97075900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.742689750000001,
2.3335754667349273,
-1.3472905031786768
],
[
1.7426897500000025,
6.228181908704162,
3.5958420783381078
],
[
1.74268975,
4.1501683450103755e-17,
2.694580768502481
],
[
5.2280692500000026,
6.228181908704162,
-3.5958427131594135
],
[
... | [
[
6.970759,
0,
4.2683588484888023e-16
],
[
3.277927629541305e-15,
8.56175737543909,
-4.943133216338092
],
[
0,
0,
9.886265560000002
]
] | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
47,
47,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.542908 | 0 | 0.000829 | 193 | 193 | [
"Ag",
"La",
"Pb"
] |
mp-23417 | mp-23417 | InSn2I5 | # generated using pymatgen
data_InSn2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05281508
_cell_length_b 10.05281508
_cell_length_c 10.05281508
_cell_angle_alpha 127.31239836
_cell_angle_beta 127.31239836
_cell_angle_gamma 77.74159407
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_InSn2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92200200
_cell_length_b 8.92200200
_cell_length_c 15.65350200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.526179268889967,
5.813503357012845,
-0.912385651114854
],
[
1.508726422963322,
1.9378344523376152,
3.046809809628384
],
[
0.7291653419261509,
2.5447719541475657,
8.073217349703356
],
[
5.0339019619009004,
1.330896950527665,
-3.3391775334392944
],
[... | [
[
7.995429379030762,
0,
-3.959195461221975
],
[
-1.9605236871774734,
7.751337809350459,
-3.959195460264498
],
[
0,
0,
10.052815080000002
]
] | [
49,
49,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.700715 | 1.4497 | 0.022724 | 140 | 140 | [
"I",
"In",
"Sn"
] |
mp-1218718 | mp-1218718 | Sr2PrGaO5 | # generated using pymatgen
data_Sr2PrGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85739518
_cell_length_b 6.85739518
_cell_length_c 7.48949711
_cell_angle_alpha 62.65812147
_cell_angle_beta 62.65812147
_cell_angle_gamma 89.81248967
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2PrGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68193939
_cell_length_b 9.71367717
_cell_length_c 11.40240199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1162173305849423,
1.4691284786955991,
2.172934325727706
],
[
3.348651991754828,
4.4073854360867974,
-0.9604135860850832
],
[
4.503369902801397,
1.9130932284434943,
-3.6067902841790356
],
[
-0.03850058046162799,
3.9634206863389023,
4.819311023821658
]... | [
[
6.099672319566015,
0,
-3.1333474509871038
],
[
-1.6348029972262461,
5.876513914782397,
-3.133348372638476
],
[
0,
0,
7.479216563268202
]
] | [
38,
38,
38,
38,
59,
59,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.070655 | 3.4958 | 0.031757 | 69 | 69 | [
"Ga",
"O",
"Pr",
"Sr"
] |
mp-1188730 | mp-1188730 | Pr(HoS2)3 | # generated using pymatgen
data_Pr(HoS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98651500
_cell_length_b 11.08526100
_cell_length_c 11.31313133
_cell_angle_alpha 71.14020960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(HoS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08526100
_cell_length_b 3.98651500
_cell_length_c 11.31313133
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.85979040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9966287499999996,
4.730855510473965,
7.498817328528164
],
[
2.989886249999999,
5.75926496101706,
0.23096585599031633
],
[
0.9966287499999994,
8.60386043915081,
8.360551320137278
],
[
2.9898862499999996,
1.8862600323402157,
-0.6307681356187981
],
[
... | [
[
3.986515,
0,
2.441036417251455e-16
],
[
-6.423346229040804e-16,
10.490120471491025,
-3.5833481454815206
],
[
0,
0,
11.31313133
]
] | [
59,
59,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.385516 | 1.021 | 0 | 11 | 11 | [
"Ho",
"Pr",
"S"
] |
mp-11566 | mp-11566 | ScZn | # generated using pymatgen
data_ScZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35650900
_cell_length_b 3.35650900
_cell_length_c 3.35650900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35650900
_cell_length_b 3.35650900
_cell_length_c 3.35650900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
0,
0,
0
],
[
1.6782545,
1.6782545,
1.6782545000000002
]
] | [
[
3.356509,
0,
2.0552690015796417e-16
],
[
-2.0552690015796417e-16,
3.356509,
2.0552690015796417e-16
],
[
0,
0,
3.356509
]
] | [
21,
30
] | [
1,
1,
1
] | -0.381565 | 0 | 0 | 221 | 221 | [
"Sc",
"Zn"
] |
mp-1222212 | mp-1222212 | Mg3H2(SO5)2 | # generated using pymatgen
data_Mg3H2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16283945
_cell_length_b 5.56667800
_cell_length_c 7.51557877
_cell_angle_alpha 68.26325199
_cell_angle_beta 69.68117094
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mg3H2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.92042206
_cell_length_b 5.56667800
_cell_length_c 5.16283945
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.51924519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
3.7480499451296203
],
[
2.427081058701946,
0,
-0.8792072173892311
],
[
2.05270867179423,
2.557101117928441,
5.583425122566115
],
[
1.6617381383457042,
4.585281212220091,
-0.5007850921625987
],
[
2.4436792052427543,
0.5289210236367905,
... | [
[
4.854162117403892,
0,
-1.7584144347784623
],
[
-0.7487447738154319,
5.114202235856882,
-2.0669351006077927
],
[
0,
0,
7.496099890259242
]
] | [
12,
12,
12,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.369858 | 5.6203 | 0.012039 | 12 | 12 | [
"H",
"Mg",
"O",
"S"
] |
mp-2541 | mp-2541 | SmTl | # generated using pymatgen
data_SmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65314500
_cell_length_b 3.65314500
_cell_length_c 4.31881100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65314500
_cell_length_b 3.65314500
_cell_length_c 4.31881100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
0,
0,
0
],
[
1.8265724999999997,
1.8265725,
2.1594055000000005
]
] | [
[
3.653145,
0,
2.236906165535579e-16
],
[
-2.236906165535579e-16,
3.653145,
2.236906165535579e-16
],
[
0,
0,
4.318811
]
] | [
62,
81
] | [
1,
1,
1
] | -0.383917 | 0 | 0 | 123 | 123 | [
"Sm",
"Tl"
] |
mp-23310 | mp-23310 | Yb4Bi3 | # generated using pymatgen
data_Yb4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35004547
_cell_length_b 8.35004547
_cell_length_c 8.35004547
_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_Yb4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64180200
_cell_length_b 9.64180200
_cell_length_c 9.64180200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9681245920661021,
3.408891788328561,
-0.14602281152235694
],
[
-1.9681245920661021,
3.408891788328561,
4.028999923477641
],
[
1.3809188750264438,
2.3918216521464286,
5.1514798353938245
],
[
5.1106606182115195,
9.300861934254358e-17,
-1.806891390190829... | [
[
7.872498368264408,
0,
-2.78334849123405
],
[
-3.9362491841322047,
6.817783576657122,
-2.7833484893829747
],
[
0,
0,
8.35004547
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.820996 | 0 | 0 | 220 | 220 | [
"Bi",
"Yb"
] |
mp-1013526 | mp-1013526 | VS2 | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68918406
_cell_length_b 6.68918406
_cell_length_c 6.68918370
_cell_angle_alpha 27.62167706
_cell_angle_beta 27.62167706
_cell_angle_gamma 27.62167658
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS2... | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19364598
_cell_length_b 3.19364598
_cell_length_c 19.29011436
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0,
0,
0
],
[
3.3850511819656415,
2.033125526543664,
6.297337330506592
],
[
1.1732158974286653,
0.7046555756430104,
1.916601887520701
]
] | [
[
3.1013149995521188,
0,
0.762377759013647
],
[
1.456952079842188,
2.7377811021866743,
0.762377759013647
],
[
0,
0,
6.6891837
]
] | [
23,
16,
16
] | [
1,
1,
1
] | -1.183122 | 0 | 0.018496 | 166 | 166 | [
"V",
"S"
] |
mp-756622 | mp-756622 | LiY3WO8 | # generated using pymatgen
data_LiY3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96919400
_cell_length_b 5.94480400
_cell_length_c 6.18732473
_cell_angle_alpha 63.20063034
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiY3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94480400
_cell_length_b 5.96919400
_cell_length_c 6.18732473
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.79936966
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6531386158820673,
1.5141457500399995,
-1.3401601152546605
],
[
-1.860200350924131e-16,
3.037937717584,
3.093662365
],
[
2.653138615882067,
4.424139763428,
-1.3401601152546603
],
[
-8.838195884267577e-17,
1.4433869243639998,
6.18732473
],
[
2.65... | [
[
5.306277231764136,
0,
-2.680320230509322
],
[
-3.655077162794793e-16,
5.969194,
3.655077162794793e-16
],
[
0,
0,
6.18732473
]
] | [
3,
39,
39,
39,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.248684 | 3.2087 | 0.071669 | 3 | 3 | [
"Li",
"O",
"W",
"Y"
] |
mp-1185138 | mp-1185138 | LaPrZn2 | # generated using pymatgen
data_LaPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28397422
_cell_length_b 5.28397422
_cell_length_c 5.28397422
_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_LaPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47266801
_cell_length_b 7.47266801
_cell_length_c 7.47266801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.050703938308043,
2.1571734421701234,
5.283974219999998
],
[
0,
0,
0
],
[
1.5253519691540212,
1.0785867210850615,
2.6419871099999983
],
[
4.576055907462064,
3.235760163255186,
7.925961329999999
]
] | [
[
4.576055907462065,
0,
2.6419871099999996
],
[
1.5253519691540203,
4.314346884340248,
2.64198711
],
[
0,
0,
5.283974219999999
]
] | [
57,
59,
30,
30
] | [
1,
1,
1
] | -0.311218 | 0 | 0 | 225 | 225 | [
"La",
"Pr",
"Zn"
] |
mp-4530 | mp-4530 | Cd2SiO4 | # generated using pymatgen
data_Cd2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81921730
_cell_length_b 6.73449073
_cell_length_c 5.86719933
_cell_angle_alpha 76.35890826
_cell_angle_beta 56.82252836
_cell_angle_gamma 46.81856338
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10528200
_cell_length_b 10.02106000
_cell_length_c 12.00578999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.863572196064253,
2.084333749031375,
1.9835301832429915
],
[
5.1366774634170556,
0.3068402269452764,
1.9835301839679782
],
[
2.935104282227423,
1.5024272149336018,
-1.383715181519666
],
[
-0.3380009851253806,
3.2799207370197014,
-1.3837151822446514
],... | [
[
5.701698010930288,
0,
-1.3837151809068713
],
[
-3.104594713828247,
4.782347951953302,
-1.3837151828574452
],
[
0,
0,
6.734490730000001
]
] | [
48,
48,
48,
48,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.225874 | 1.4908 | 0 | 70 | 70 | [
"Cd",
"O",
"Si"
] |
mp-13525 | mp-13525 | HoInIr | # generated using pymatgen
data_HoInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49792926
_cell_length_b 7.49792926
_cell_length_c 3.96194700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49792926
_cell_length_b 7.49792926
_cell_length_c 3.96194700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9619470000000008,
2.630955896549144,
-1.5189832953048417
],
[
3.961947000000001,
3.8624417463132903,
2.2299811941277863
],
[
1.7960319502767357e-31,
3.3523397038361083e-16,
3.03796598999124
],
[
1.9809735,
8.025056630829422e-16,
5.567137496257399
],
... | [
[
3.961947,
0,
2.425992855970729e-16
],
[
2.486041896514915e-15,
6.493397642862434,
-3.748965371185816
],
[
0,
0,
7.49792926
]
] | [
67,
67,
67,
49,
49,
49,
77,
77,
77
] | [
1,
1,
1
] | -0.709576 | 0 | 0 | 189 | 189 | [
"Ho",
"In",
"Ir"
] |
mp-1226652 | mp-1226652 | Co3Ni9P4 | # generated using pymatgen
data_Co3Ni9P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37347500
_cell_length_b 6.65010327
_cell_length_c 6.66696730
_cell_angle_alpha 83.82522046
_cell_angle_beta 70.95284086
_cell_angle_gamma 70.87934544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3Ni9P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37347500
_cell_length_b 6.65010327
_cell_length_c 6.66696730
_cell_angle_alpha 83.82522046
_cell_angle_beta 70.95284086
_cell_angle_gamma 70.87934544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0164993800125917,
5.100662475085431,
1.2661185803742228
],
[
5.550923272261288,
6.076622667955356,
7.357001134548919
],
[
2.7295696051030394,
0.19900846717120643,
2.1725986450103827
],
[
3.2163215441487565,
2.45205851532533,
7.434231382785604
],
[
... | [
[
4.134028494467114,
0,
1.4272673129301903
],
[
2.057511769535944,
6.283221266416394,
0.7152966777068952
],
[
0,
0,
6.6669673
]
] | [
27,
27,
27,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.39329 | 0 | 0.045051 | 1 | 1 | [
"Co",
"Ni",
"P"
] |
mp-30413 | mp-30413 | TbPbAu | # generated using pymatgen
data_TbPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85477171
_cell_length_b 4.85477171
_cell_length_c 4.85477171
_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_TbPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86568399
_cell_length_b 6.86568399
_cell_length_c 6.86568399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8029037536226786,
1.9819522511998247,
4.85477171
],
[
0,
0,
0
],
[
4.204355630434018,
2.9729283767997363,
7.2821575649999986
]
] | [
[
4.204355630434019,
0,
2.4273858549999994
],
[
1.4014518768113395,
3.9639045023996484,
2.427385855
],
[
0,
0,
4.85477171
]
] | [
65,
82,
79
] | [
1,
1,
1
] | -0.687116 | 0 | 0 | 216 | 216 | [
"Au",
"Pb",
"Tb"
] |
mp-643367 | mp-643367 | YCBr | # generated using pymatgen
data_YCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02928774
_cell_length_b 4.02928774
_cell_length_c 10.04420137
_cell_angle_alpha 81.51090581
_cell_angle_beta 81.51090581
_cell_angle_gamma 57.02514807
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08117000
_cell_length_b 3.84677400
_cell_length_c 10.04420137
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.67138832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.923386999862474,
0.6486028102989957,
8.483665989697633
],
[
9.882583285215117e-16,
2.8416615698884615,
0.9657272626131275
],
[
1.9233869998624746,
2.8783023653516686,
9.182319081564676
],
[
5.180025395358186e-16,
0.6119620148357877,
0.26707417074608514... | [
[
3.8467739997249475,
0,
2.355469732903209e-16
],
[
-1.923386999862473,
3.490264380187456,
-0.5948081176892386
],
[
0,
0,
10.04420137
]
] | [
39,
39,
6,
6,
35,
35
] | [
1,
1,
1
] | -1.258547 | 0 | 0 | 12 | 12 | [
"Y",
"C",
"Br"
] |
mp-1104112 | mp-1104112 | LiTi2O4 | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01630100
_cell_length_b 6.34097021
_cell_length_c 6.59792968
_cell_angle_alpha 106.21138362
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.46314538
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.02917001
_cell_length_b 4.01630100
_cell_length_c 6.59792968
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.11747788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0081520642506625,
5.0919660423184405,
2.7252902265520182
],
[
-0.0000020653550766454627,
0.6561925391891635,
2.102355385081757
],
[
0.0000017181468432210249,
3.3266260677173145,
3.6901876766251234
],
[
2.0081482807487423,
2.42153251379029,
1.1374579350... | [
[
4.016301,
0,
2.459275082031157e-16
],
[
-2.0081510011044146,
5.748158581507604,
-1.7702840683662247
],
[
0,
0,
6.59792968
]
] | [
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.195663 | 0 | 0.050547 | 12 | 12 | [
"Li",
"O",
"Ti"
] |
mp-568186 | mp-568186 | YRu2 | # generated using pymatgen
data_YRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27651609
_cell_length_b 5.27651609
_cell_length_c 8.96902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000109
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27651609
_cell_length_b 5.27651609
_cell_length_c 8.96902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.6382580015337904,
1.5231990008375214,
5.083121466324002
],
[
9.76351592734789e-17,
3.0463980016750427,
3.8859005336760015
],
[
9.76351592734789e-17,
3.0463980016750427,
0.5986104663239995
],
[
2.6382580015337904,
1.5231990008375214,
8.370411533676002
... | [
[
5.276516003067581,
0,
1.4947153329720713e-15
],
[
-2.6382580015337918,
4.569597002512564,
3.230934270134004e-16
],
[
0,
0,
8.969022
]
] | [
39,
39,
39,
39,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.314421 | 0 | 0 | 194 | 194 | [
"Y",
"Ru"
] |
mp-1219845 | mp-1219845 | Pr2ZnBi4 | # generated using pymatgen
data_Pr2ZnBi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61647000
_cell_length_b 4.61647000
_cell_length_c 10.09651500
_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_Pr2ZnBi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61647000
_cell_length_b 4.61647000
_cell_length_c 10.09651500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.308235,
0,
7.46901812943
],
[
-1.4133863022149454e-16,
2.308235,
2.6274968705700004
],
[
2.308235,
2.308235,
5.0482575
],
[
2.308235,
2.308235,
2.8267726044298907e-16
],
[
0,
0,
0
],
[
2.308235,
0,
3.436540714035
],
... | [
[
4.61647,
0,
2.8267726044298907e-16
],
[
-2.8267726044298907e-16,
4.61647,
2.8267726044298907e-16
],
[
0,
0,
10.096515
]
] | [
59,
59,
30,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.55784 | 0 | 0 | 115 | 115 | [
"Bi",
"Pr",
"Zn"
] |
mp-1206903 | mp-1206903 | Nd3(AgGe)4 | # generated using pymatgen
data_Nd3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46531000
_cell_length_b 7.22582500
_cell_length_c 8.54077732
_cell_angle_alpha 115.02535106
_cell_angle_beta 105.15381530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46531000
_cell_length_b 7.22582500
_cell_length_c 14.81985000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.030416670855684086,
4.076228271580414,
0.11231820620275905
],
[
3.4517918515797787,
2.4186972888550433,
4.204514313020269
],
[
0,
0,
0
],
[
2.075653096979259,
6.324122008047125,
-0.876701959021882
],
[
1.406555425456204,
0.17080355238833186... | [
[
4.310040104403505,
0,
-1.1672821829075561
],
[
-0.8278315819680425,
6.4949255604354565,
-3.0566621937864635
],
[
0,
0,
8.540776895917048
]
] | [
60,
60,
60,
47,
47,
47,
47,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.553424 | 0 | 0 | 71 | 71 | [
"Ag",
"Ge",
"Nd"
] |
mp-1216352 | mp-1216352 | VFe3 | # generated using pymatgen
data_VFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48641766
_cell_length_b 2.48641766
_cell_length_c 8.03140933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.02766235
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92198800
_cell_length_b 4.02381377
_cell_length_c 8.03140933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF... | [
[
0,
0,
0
],
[
0.8584653755443417,
1.1821762428857616,
5.99956717783129
],
[
0,
0,
4.015704665
],
[
0.8584653755443417,
1.1821762428857616,
2.0318421521687102
]
] | [
[
2.4864176599999994,
0,
1.5224917143312256e-16
],
[
-0.7694869089113158,
2.3643524857715237,
1.5224917143312258e-16
],
[
0,
0,
8.03140933
]
] | [
23,
26,
26,
26
] | [
1,
1,
1
] | -0.055543 | 0 | 0.072773 | 65 | 65 | [
"Fe",
"V"
] |
mp-1227456 | mp-1227456 | Ca10Ge6F | # generated using pymatgen
data_Ca10Ge6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18390799
_cell_length_b 9.18390799
_cell_length_c 9.18390799
_cell_angle_alpha 130.25500706
_cell_angle_beta 130.25500706
_cell_angle_gamma 72.99942202
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca10Ge6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72551000
_cell_length_b 7.72551000
_cell_length_c 14.76515000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.6224317908783459,
5.133856141521403,
1.342601715583636
],
[
4.8801027203161995,
1.7112853805071342,
1.3426017153131138
],
[
4.224730444470436,
5.255555912641548,
-3.1276509335151044
],
[
2.393371405920157,
2.977349066138489,
-0.9647455834498
],
[
... | [
[
7.008938185035125,
0,
-3.2493522798221464
],
[
-1.5064036738405804,
6.845141522028538,
-3.2493522792811027
],
[
0,
0,
9.18390799
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
9
] | [
1,
1,
1
] | -0.945137 | 0 | 0.003116 | 121 | 121 | [
"Ca",
"F",
"Ge"
] |
mp-1185101 | mp-1185101 | LaYZn2 | # generated using pymatgen
data_LaYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20733657
_cell_length_b 5.20733657
_cell_length_c 5.20733657
_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_LaYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36428600
_cell_length_b 7.36428600
_cell_length_c 7.36428600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.006457170450481,
2.125886252572456,
5.207336569999999
],
[
0,
0,
0
],
[
4.509685755675721,
3.1888293788586837,
7.811004854999999
],
[
1.503228585225241,
1.0629431262862288,
2.603668285000001
]
] | [
[
4.509685755675722,
0,
2.603668285
],
[
1.5032285852252398,
4.251772505144912,
2.603668285
],
[
0,
0,
5.207336569999999
]
] | [
57,
39,
30,
30
] | [
1,
1,
1
] | -0.324848 | 0 | 0.016415 | 225 | 225 | [
"La",
"Y",
"Zn"
] |
mp-866196 | mp-866196 | Li2PrIn | # generated using pymatgen
data_Li2PrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98319645
_cell_length_b 4.98319645
_cell_length_c 4.98319645
_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_Li2PrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04730400
_cell_length_b 7.04730400
_cell_length_c 7.04730400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4385249059161436,
1.0171907158790456,
2.491598225
],
[
4.31557471774843,
3.0515721476371356,
7.474794675
],
[
2.877049811832287,
2.0343814317580904,
4.9831964499999994
],
[
0,
0,
0
]
] | [
[
4.31557471774843,
0,
2.491598225
],
[
1.4385249059161436,
4.068762863516181,
2.491598225
],
[
0,
0,
4.9831964499999994
]
] | [
3,
3,
59,
49
] | [
1,
1,
1
] | -0.317982 | 0 | 0 | 225 | 225 | [
"Li",
"Pr",
"In"
] |
mp-867111 | mp-867111 | LiDy2Ru | # generated using pymatgen
data_LiDy2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91100226
_cell_length_b 4.91100226
_cell_length_c 4.91100226
_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_LiDy2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94520600
_cell_length_b 6.94520600
_cell_length_c 6.94520600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.83536847680186,
2.004908277109167,
4.911002259999998
],
[
1.4176842384009298,
1.0024541385545829,
2.455501129999999
],
[
4.253052715202791,
3.007362415663751,
7.366503389999999
],
[
0,
0,
0
]
] | [
[
4.2530527152027915,
0,
2.4555011299999996
],
[
1.4176842384009292,
4.009816554218335,
2.45550113
],
[
0,
0,
4.911002259999999
]
] | [
3,
66,
66,
44
] | [
1,
1,
1
] | -0.286261 | 0 | 0 | 225 | 225 | [
"Dy",
"Li",
"Ru"
] |
mp-862861 | mp-862861 | Pa3Si | # generated using pymatgen
data_Pa3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44733600
_cell_length_b 4.44733600
_cell_length_c 4.44733600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pa3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44733600
_cell_length_b 4.44733600
_cell_length_c 4.44733600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.3616039492831984e-16,
2.223668,
2.223668
],
[
2.223668,
0,
2.223668
],
[
2.223668,
2.223668,
2.723207898566397e-16
],
[
0,
0,
0
]
] | [
[
4.447336,
0,
2.723207898566397e-16
],
[
-2.723207898566397e-16,
4.447336,
2.723207898566397e-16
],
[
0,
0,
4.447336
]
] | [
91,
91,
91,
14
] | [
1,
1,
1
] | -0.280182 | 0 | 0 | 221 | 221 | [
"Pa",
"Si"
] |
mp-1218472 | mp-1218472 | Sr2YFeCu2O7 | # generated using pymatgen
data_Sr2YFeCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75853101
_cell_length_b 11.60401100
_cell_length_c 3.88632101
_cell_angle_alpha 89.99999506
_cell_angle_beta 90.00984802
_cell_angle_gamma 89.99999506
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr2YFeCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75853101
_cell_length_b 3.88632101
_cell_length_c 11.60401100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8789277553166548,
1.9431604762967307,
2.1802431443234376
],
[
1.8789352723786754,
1.9431604762967307,
9.423687286733086
],
[
1.878927755316655,
1.9431604762967307,
5.802029037588438
],
[
0.000015033456057710232,
0.000003886320953136684,
1.6313068680410... | [
[
3.7585310099999862,
0,
3.2405778162058886e-7
],
[
-0.0006679823046556588,
3.8863209525934614,
3.3507574151053404e-7
],
[
0,
0,
11.604011
]
] | [
38,
38,
39,
26,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.296492 | 0 | 0.077097 | 47 | 47 | [
"Cu",
"Fe",
"O",
"Sr",
"Y"
] |
mp-1187095 | mp-1187095 | Sr2PdAu | # generated using pymatgen
data_Sr2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40042905
_cell_length_b 5.40042905
_cell_length_c 5.40042905
_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_Sr2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63736001
_cell_length_b 7.63736001
_cell_length_c 7.63736001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.676908748635462,
3.307073891150826,
8.100643575
],
[
1.5589695828784882,
1.1023579637169438,
2.7002145250000016
],
[
0,
0,
0
],
[
3.117939165756975,
2.2047159274338846,
5.4004290500000005
]
] | [
[
4.676908748635462,
0,
2.7002145250000003
],
[
1.5589695828784875,
4.409431854867767,
2.7002145250000003
],
[
0,
0,
5.40042905
]
] | [
38,
38,
46,
79
] | [
1,
1,
1
] | -0.651521 | 0 | 0.041465 | 225 | 225 | [
"Au",
"Pd",
"Sr"
] |
mp-867782 | mp-867782 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79168900
_cell_length_b 4.35139449
_cell_length_c 5.52984070
_cell_angle_alpha 110.99843094
_cell_angle_beta 109.36715688
_cell_angle_gamma 90.92372067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79168900
_cell_length_b 4.35139449
_cell_length_c 5.52984070
_cell_angle_alpha 110.99843094
_cell_angle_beta 109.36715688
_cell_angle_gamma 90.92372067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7035441733998207,
2.477283395180007,
-0.7677803391720922
],
[
0.25111857023857126,
1.537164037585297,
3.480930534865397
],
[
0.7946937403311448,
2.5302861446348075,
-0.49241547631788585
],
[
2.1599690033072467,
1.4841612881304969,
3.205565672011191
]... | [
[
3.577128332720452,
0,
-1.2574014331030456
],
[
-0.6224655890820606,
4.014447432765304,
-1.5592890712036496
],
[
0,
0,
5.5298407
]
] | [
25,
25,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.33909 | 2.4109 | 0.047988 | 2 | 2 | [
"F",
"Mn",
"O"
] |
mp-1187682 | mp-1187682 | Tm3Th | # generated using pymatgen
data_Tm3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08468372
_cell_length_b 7.08468372
_cell_length_c 5.72777600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999740
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08468372
_cell_length_b 7.08468372
_cell_length_c 5.72777600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2958320000000025,
5.11471359009078,
-1.7742600842002558
],
[
4.295832000000002,
2.0416052999072574,
-9.264510750127968e-8
],
[
4.2958320000000025,
5.11471359009078,
1.774259620003584
],
[
1.4319440000000005,
1.020802649953629,
5.316601665779367
],
... | [
[
5.727776,
0,
3.5072512723165153e-16
],
[
2.3490245428391988e-15,
6.135516240044408,
-3.54234213842089
],
[
0,
0,
7.08468372
]
] | [
69,
69,
69,
69,
69,
69,
90,
90
] | [
1,
1,
1
] | 0.038821 | 0 | 0.038821 | 194 | 194 | [
"Th",
"Tm"
] |
mp-20738 | mp-20738 | FeSi2 | # generated using pymatgen
data_FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70491000
_cell_length_b 2.70491000
_cell_length_c 5.13775600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70491000
_cell_length_b 2.70491000
_cell_length_c 5.13775600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0,
0,
0
],
[
1.352455,
1.352455,
3.7393410208960005
],
[
1.352455,
1.352455,
1.3984149791040001
]
] | [
[
2.70491,
0,
1.6562796867408334e-16
],
[
-1.6562796867408334e-16,
2.70491,
1.6562796867408334e-16
],
[
0,
0,
5.137756
]
] | [
26,
14,
14
] | [
1,
1,
1
] | -0.336996 | 0 | 0.058646 | 123 | 123 | [
"Fe",
"Si"
] |
mp-977475 | mp-977475 | ZrInPd2 | # generated using pymatgen
data_ZrInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69703033
_cell_length_b 4.69703033
_cell_length_c 4.69703033
_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_ZrInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64260400
_cell_length_b 6.64260400
_cell_length_c 6.64260400
_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
],
[
2.711831725417337,
1.9175546024794137,
4.6970303300000005
],
[
4.0677475881260055,
2.8763319037191213,
7.045545495
],
[
1.3559158627086683,
0.9587773012397071,
2.3485151650000002
]
] | [
[
4.067747588126005,
0,
2.3485151650000002
],
[
1.3559158627086683,
3.8351092049588282,
2.3485151650000002
],
[
0,
0,
4.69703033
]
] | [
40,
49,
46,
46
] | [
1,
1,
1
] | -0.693616 | 0 | 0 | 225 | 225 | [
"In",
"Pd",
"Zr"
] |
mp-1227718 | mp-1227718 | Ca2TiRuO6 | # generated using pymatgen
data_Ca2TiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53273400
_cell_length_b 5.42993400
_cell_length_c 9.44259786
_cell_angle_alpha 55.02292740
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2TiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42993400
_cell_length_b 5.53273400
_cell_length_c 9.44259786
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.97707260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.767223452338716,
2.514234778886,
1.941974248239378
],
[
5.377657937915048,
5.280601778885999,
1.944452908635354
],
[
2.662697474497126,
3.018499221114,
5.807049608848397
],
[
0.05226298892079495,
0.25213222111399997,
5.804570948452422
],
[
5.42... | [
[
5.429920926835844,
0,
0.011915228330844447
],
[
-3.3878224918168657e-16,
5.532734,
3.3878224918168657e-16
],
[
0,
0,
7.737108628756931
]
] | [
20,
20,
20,
20,
22,
22,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.888464 | 0 | 0.002926 | 14 | 14 | [
"Ca",
"O",
"Ru",
"Ti"
] |
mp-1189701 | mp-1189701 | SrHg3 | # generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93121800
_cell_length_b 6.86700800
_cell_length_c 6.79056800
_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_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79056800
_cell_length_b 6.86700800
_cell_length_c 9.93121800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
6.730193059912001,
6.639744370240001,
7.4484135
],
[
3.334909059912,
3.66076762976,
7.4484135
],
[
0.060374940087999866,
0.22726362975999914,
2.4828045
],
[
3.455658940088,
3.20624037024,
2.4828045000000003
],
[
1.8173868761120002,
5.28450600... | [
[
6.790568,
0,
4.158023682796222e-16
],
[
-4.204829683459634e-16,
6.867008,
4.204829683459634e-16
],
[
0,
0,
9.931218
]
] | [
38,
38,
38,
38,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.394502 | 0 | 0.031222 | 62 | 62 | [
"Hg",
"Sr"
] |
mp-1206335 | mp-1206335 | PrSiNi | # generated using pymatgen
data_PrSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60143623
_cell_length_b 7.60143623
_cell_length_c 7.60143623
_cell_angle_alpha 148.19513345
_cell_angle_beta 148.19513345
_cell_angle_gamma 45.59739183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16558800
_cell_length_b 4.16558800
_cell_length_c 14.01510201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1351871151740296,
2.316142784804984,
-0.10701162713819158
],
[
1.0523495689639346,
3.314380368290164,
3.6937064878738206
],
[
3.6774037129456882,
3.989061200315458,
5.306109279756992
],
[
2.919746761041776,
0.9943484498599211,
2.6467625366947436
],
... | [
[
4.006169590534197,
0,
-1.1413713719737864
],
[
-0.32518059430618307,
3.9929503339407173,
-1.1413713719257397
],
[
0,
0,
7.60143623
]
] | [
59,
59,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.684608 | 0 | 0 | 109 | 109 | [
"Ni",
"Pr",
"Si"
] |
mp-1102650 | mp-1102650 | TaCoSi | # generated using pymatgen
data_TaCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21574200
_cell_length_b 3.65427100
_cell_length_c 7.03058800
_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_TaCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65427100
_cell_length_b 6.21574200
_cell_length_c 7.03058800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7407032499999997,
6.090084559728,
1.2653581976520005
],
[
2.74070325,
2.9822135597279997,
2.2499358023480003
],
[
0.91356775,
0.12565744027199938,
5.765229802348
],
[
0.9135677499999998,
3.233528440272,
4.7806521976520004
],
[
2.740703249999999... | [
[
3.654271,
0,
2.237595641683499e-16
],
[
-3.8060442723128834e-16,
6.215742,
3.8060442723128834e-16
],
[
0,
0,
7.030588
]
] | [
73,
73,
73,
73,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.699336 | 0 | 0 | 62 | 62 | [
"Co",
"Si",
"Ta"
] |
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