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-607139 | mp-607139 | ZrSnIr | # generated using pymatgen
data_ZrSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40926190
_cell_length_b 7.40926190
_cell_length_c 7.39809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999911
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40926190
_cell_length_b 7.40926190
_cell_length_c 7.39809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.548571250000002,
3.8122614567519353,
2.3522183161755033
],
[
1.8495237500000008,
2.6043476294858463,
-1.352405205799552
],
[
5.548571250000001,
2.4733910546448192,
5.830033257059003
],
[
5.54857125,
0.13095015823194056,
2.931630063200795
],
[
1... | [
[
7.398095,
0,
4.530026680769018e-16
],
[
2.456642870082023e-15,
6.4166090862377825,
-3.7046310496719483
],
[
0,
0,
7.4092619
]
] | [
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.748787 | 0 | 0 | 190 | 190 | [
"Ir",
"Sn",
"Zr"
] |
mp-1185857 | mp-1185857 | MgAu2 | # generated using pymatgen
data_MgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19522044
_cell_length_b 7.19522044
_cell_length_c 4.52252500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.09009157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47038400
_cell_length_b 13.96571601
_cell_length_c 4.52252500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.019235515104507,
1.13063125,
0.9307015727344039
],
[
1.3487222712502787,
3.39189375,
5.427604611268217
],
[
0.8962842940625215,
1.13063125,
3.606878058706201
],
[
3.153418875363985,
1.13063125,
5.494946538053655
],
[
2.4716734922922634,
3.3... | [
[
3.367957786354785,
0,
-0.8369142559973788
],
[
7.27277488622883e-16,
4.522525,
2.769247882656942e-16
],
[
0,
0,
7.19522044
]
] | [
12,
12,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.459433 | 0 | 0.013514 | 63 | 63 | [
"Au",
"Mg"
] |
mp-1225331 | mp-1225331 | Dy4CdSe7 | # generated using pymatgen
data_Dy4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95151306
_cell_length_b 6.95151306
_cell_length_c 12.16457661
_cell_angle_alpha 75.66790550
_cell_angle_beta 75.66790550
_cell_angle_gamma 33.44537923
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.31504799
_cell_length_b 4.00045400
_cell_length_c 12.16457661
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.97947166
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.080803744895263e-16,
3.93646478972087,
1.3683290402894013
],
[
2.000226999445652,
2.4865558873169187,
9.1121572146483
],
[
2.0002269994456534,
6.431008340854339,
-1.6909109380701215
],
[
2.000226999445653,
4.951142483492668,
5.626511315586044
],
[
... | [
[
4.000453998891303,
0,
2.449571592439232e-16
],
[
-2.00022699944565,
6.431291317672317,
-1.7207898655187046
],
[
0,
0,
12.16457661
]
] | [
66,
66,
66,
66,
48,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.882222 | 0.8501 | 0.047787 | 8 | 8 | [
"Cd",
"Dy",
"Se"
] |
mp-642682 | mp-642682 | CsHO | # generated using pymatgen
data_CsHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41278300
_cell_length_b 4.46863600
_cell_length_c 13.18941100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41278300
_cell_length_b 4.46863600
_cell_length_c 13.18941100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.1092765649739997,
4.434835237296,
8.577548792096001
],
[
3.315668064974,
2.2681187627040003,
4.611862207904
],
[
3.303506435026,
2.200517237296,
11.206567707904
],
[
1.097114935026,
0.033800762704,
1.982843292096
],
[
1.5703153072479998,
4.... | [
[
4.412783,
0,
2.7020502881409274e-16
],
[
-2.736250386977316e-16,
4.468636,
2.736250386977316e-16
],
[
0,
0,
13.189411
]
] | [
55,
55,
55,
55,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.462642 | 3.5583 | 0.030045 | 19 | 19 | [
"Cs",
"H",
"O"
] |
mp-7138 | mp-7138 | YbSb2 | # generated using pymatgen
data_YbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74575278
_cell_length_b 8.74575278
_cell_length_c 4.34302000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.52933307
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59649200
_cell_length_b 16.87676000
_cell_length_c 4.34302000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.085755,
0.45335797652661486,
1.6645767608887334
],
[
3.2572650000000007,
3.981588577380632,
5.87329036137231
],
[
1.0857550000000002,
1.9437483756464684,
7.136784930762969
],
[
3.2572650000000007,
2.491198178260779,
0.40108219149807267
],
[
1.0... | [
[
4.34302,
0,
2.659332770816469e-16
],
[
7.13193800344359e-16,
4.434946553907247,
-1.2078856577389578
],
[
0,
0,
8.74575278
]
] | [
70,
70,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.765173 | 0 | 0 | 63 | 63 | [
"Sb",
"Yb"
] |
mp-21911 | mp-21911 | PRu2 | # generated using pymatgen
data_PRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89393500
_cell_length_b 5.90594100
_cell_length_c 7.01528800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PR... | # generated using pymatgen
data_PRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89393500
_cell_length_b 5.90594100
_cell_length_c 7.01528800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PR... | [
[
0.9734837499999998,
4.421937487107001,
4.2838084490320005
],
[
2.92045125,
1.4840035128930003,
2.7314795509680003
],
[
0.9734837499999999,
1.4689669871070001,
6.239123550967999
],
[
2.9204512499999997,
4.436974012893,
0.7761644490320004
],
[
2.92... | [
[
3.893935,
0,
2.3843475169189246e-16
],
[
-3.6163458708015593e-16,
5.905941,
3.6163458708015593e-16
],
[
0,
0,
7.015288
]
] | [
15,
15,
15,
15,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.409606 | 0 | 0 | 62 | 62 | [
"P",
"Ru"
] |
mp-1282190 | mp-1282190 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66612427
_cell_length_b 5.66736119
_cell_length_c 8.97986125
_cell_angle_alpha 71.47866614
_cell_angle_beta 71.48573088
_cell_angle_gamma 89.67163113
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99098705
_cell_length_b 8.03691608
_cell_length_c 16.05775086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5192371310655817,
4.729746247661337,
4.64407020915262
],
[
4.518876598675348,
2.0573181585481333,
4.642650920625163
],
[
0.23584781417674355,
3.2864637272208843,
0.7645177271545965
],
[
3.2365790935581353,
0.6146823514775511,
0.7633307207139434
],
... | [
[
5.378910409290796,
0,
-1.7810915338370874
],
[
-0.6232379106740837,
5.34473859397734,
-1.7788554541237893
],
[
0,
0,
8.967961931148547
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.755677 | 0.3704 | 0.010642 | 42 | 42 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-1228723 | mp-1228723 | Ba10Br4N5Cl | # generated using pymatgen
data_Ba10Br4N5Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17551966
_cell_length_b 4.17551900
_cell_length_c 39.70955560
_cell_angle_alpha 86.98624141
_cell_angle_beta 89.99999991
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba10Br4N5Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17551908
_cell_length_b 4.17551908
_cell_length_c 118.90893300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.0386905969887925,
2.336045428135463,
2.70879329728057
],
[
5.284754696471467,
3.056792665117153,
18.750731677415075
],
[
1.5354644503451127,
0.8881389466377525,
10.545145923363812
],
[
0.28388053634072263,
0.16420377806345937,
34.317526312282496
],
... | [
[
4.1697441638659205,
0,
0.21953100020630206
],
[
2.079093742471023,
3.6144349122487083,
0.21953110527216482
],
[
0,
0,
39.70955555777524
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
35,
35,
35,
35,
7,
7,
7,
7,
7,
17
] | [
1,
1,
1
] | -1.435858 | 1.1066 | 0.002466 | 166 | 166 | [
"Ba",
"Br",
"Cl",
"N"
] |
mp-1113639 | mp-1113639 | Rb2ScAuI6 | # generated using pymatgen
data_Rb2ScAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38412692
_cell_length_b 8.38412692
_cell_length_c 8.38412692
_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_Rb2ScAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.85694600
_cell_length_b 11.85694600
_cell_length_c 11.85694600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4202889670909937,
1.7114027410610255,
4.192063459999999
],
[
7.260866901272981,
5.134208223183078,
12.576190379999998
],
[
0,
0,
0
],
[
4.840577934181987,
3.4228054821220533,
8.384126919999998
],
[
3.608457226815303,
5.165287296960747,
... | [
[
7.260866901272982,
0,
4.192063460000001
],
[
2.4202889670909937,
6.845610964244105,
4.19206346
],
[
0,
0,
8.384126919999998
]
] | [
37,
37,
21,
79,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.252792 | 1.1491 | 0.072848 | 225 | 225 | [
"Au",
"I",
"Rb",
"Sc"
] |
mp-1190290 | mp-1190290 | BH8N | # generated using pymatgen
data_BH8N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08989600
_cell_length_b 4.14256900
_cell_length_c 8.64049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | # generated using pymatgen
data_BH8N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08989600
_cell_length_b 4.14256900
_cell_length_c 8.64049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | [
[
2.1440993487280005,
1.883332001901,
2.1601230000000005
],
[
2.1440993487280005,
2.2592369980990004,
6.4803690000000005
],
[
3.6801988479920005,
3.520582977495,
4.889084150328
],
[
3.6801988479920005,
0.621986022505,
3.7514078496720002
],
[
3.6801... | [
[
4.089896,
0,
2.504339022622782e-16
],
[
-2.536591933048526e-16,
4.142569,
2.536591933048526e-16
],
[
0,
0,
8.640492
]
] | [
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7
] | [
1,
1,
1
] | -0.217727 | 5.6211 | 0.074549 | 28 | 28 | [
"B",
"H",
"N"
] |
mp-3931 | mp-3931 | SmSF | # generated using pymatgen
data_SmSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89039500
_cell_length_b 3.89039500
_cell_length_c 6.94480200
_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_SmSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89039500
_cell_length_b 3.89039500
_cell_length_c 6.94480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
-1.1910899460422167e-16,
1.9451975,
5.3524839078360005
],
[
1.9451975,
0,
1.5923180921640003
],
[
1.9451975,
0,
4.48120293852
],
[
-1.1910899460422167e-16,
1.9451975,
2.46359906148
],
[
1.9451974999999997,
1.9451975,
2.3821798920844333e-1... | [
[
3.890395,
0,
2.3821798920844333e-16
],
[
-2.3821798920844333e-16,
3.890395,
2.3821798920844333e-16
],
[
0,
0,
6.944802
]
] | [
62,
62,
16,
16,
9,
9
] | [
1,
1,
1
] | -3.318823 | 0 | 0 | 129 | 129 | [
"Sm",
"S",
"F"
] |
mp-761676 | mp-761676 | Li2Co3SbO8 | # generated using pymatgen
data_Li2Co3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88563070
_cell_length_b 5.88563070
_cell_length_c 5.88563087
_cell_angle_alpha 58.92428259
_cell_angle_beta 58.92428259
_cell_angle_gamma 58.92428721
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Co3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78967583
_cell_length_b 5.78967583
_cell_length_c 14.53288711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8517892183989141,
0.5974945107825865,
4.377774561626
],
[
5.905332252661346,
4.14234358582839,
7.203141496599898
],
[
3.3785607355301295,
2.369919048305488,
2.8476425941129486
],
[
4.236641557811826,
4.739838096610977,
4.2714638911694225
],
[
0... | [
[
5.040959826496866,
0,
2.8476425941129486
],
[
1.7161616445633932,
4.739838096610977,
2.847642594112948
],
[
0,
0,
5.88563087
]
] | [
3,
3,
27,
27,
27,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.744617 | 0 | 0.016015 | 166 | 166 | [
"Co",
"Li",
"O",
"Sb"
] |
mp-1187969 | mp-1187969 | Zn3Ag | # generated using pymatgen
data_Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82915944
_cell_length_b 5.82915944
_cell_length_c 4.27214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999368
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82915944
_cell_length_b 5.82915944
_cell_length_c 4.27214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.204105000000002,
4.22490460768386,
-1.4885841684809162
],
[
3.2041050000000006,
1.646596791316759,
0.000002732952183687509
],
[
3.204105000000002,
4.22490460768386,
1.4885890655858036
],
[
1.0680350000000003,
0.8232958715581394,
4.403163331640148
],
... | [
[
4.27214,
0,
2.615931288254687e-16
],
[
1.9327382340733948e-15,
5.048200479242,
-2.9145802768407663
],
[
0,
0,
5.829159439999999
]
] | [
30,
30,
30,
30,
30,
30,
47,
47
] | [
1,
1,
1
] | -0.041199 | 0 | 0.002101 | 194 | 194 | [
"Ag",
"Zn"
] |
mp-1216591 | mp-1216591 | TlIn2GaTe4 | # generated using pymatgen
data_TlIn2GaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05413743
_cell_length_b 7.05413743
_cell_length_c 7.05413743
_cell_angle_alpha 119.83127301
_cell_angle_beta 104.59133128
_cell_angle_gamma 104.51476756
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_TlIn2GaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07212000
_cell_length_b 8.62843600
_cell_length_c 8.63589200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3701865581392885,
2.7357670464860164,
5.281600328732662
],
[
4.783497773525978,
2.7357670464860164,
0.8659820817447886
],
[
0,
0,
0
],
[
3.41331121538669,
8.57009052294287e-17,
2.6385191830121273
],
[
5.955899540334015,
0.31142330596968915,... | [
[
6.82662243077338,
0,
-1.7770990639757454
],
[
-4.086249314494803,
5.471534092972033,
-1.7679751385589306
],
[
0,
0,
7.05413743
]
] | [
81,
49,
49,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.533286 | 0.2801 | 0.022792 | 23 | 23 | [
"Ga",
"In",
"Te",
"Tl"
] |
mp-1212129 | mp-1212129 | HoHfF7 | # generated using pymatgen
data_HoHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73084700
_cell_length_b 6.03567054
_cell_length_c 8.25517468
_cell_angle_alpha 102.77804078
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03567054
_cell_length_b 5.73084700
_cell_length_c 8.25517468
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.77804078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.000515172749,
3.858287209356035,
4.781881555973456
],
[
1.1350916727489997,
2.0279050820391924,
2.138355231784627
],
[
4.059187584335,
4.773413524899251,
0.766738502812765
],
[
1.193764084335,
1.1127787664959763,
6.153498284945317
],
[
5.128655... | [
[
5.730847,
0,
3.509131717476606e-16
],
[
-3.6042532744114947e-16,
5.886192291395227,
-1.3349378922419173
],
[
0,
0,
8.25517468
]
] | [
67,
67,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.32512 | 6.8874 | 0 | 4 | 4 | [
"F",
"Hf",
"Ho"
] |
mp-1516247 | mp-1516247 | KCaZrSbO6 | # generated using pymatgen
data_KCaZrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77930122
_cell_length_b 5.77930122
_cell_length_c 5.77930122
_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_KCaZrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17316617
_cell_length_b 8.17316617
_cell_length_c 8.17316617
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.0050216726424,
3.5390847647110784,
8.668951830000001
],
[
1.6683405575474661,
1.179694921570359,
2.8896506100000003
],
[
3.336681115094934,
2.3593898431407183,
5.779301220000001
],
[
0,
0,
0
],
[
2.4820618860069064,
3.5680039475818446,
... | [
[
5.0050216726424,
0,
2.88965061
],
[
1.6683405575474657,
4.7187796862814375,
2.88965061
],
[
0,
0,
5.77930122
]
] | [
19,
20,
40,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.799456 | 3.2186 | 0.062292 | 216 | 216 | [
"Ca",
"K",
"O",
"Sb",
"Zr"
] |
mp-6957 | mp-6957 | Ce(FeP)2 | # generated using pymatgen
data_Ce(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75511363
_cell_length_b 5.75511363
_cell_length_c 5.75511363
_cell_angle_alpha 141.28225576
_cell_angle_beta 141.28225576
_cell_angle_gamma 55.91145231
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81545600
_cell_length_b 3.81545600
_cell_length_c 10.16710001
_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
],
[
2.588706758438624,
0.8930499986451478,
1.6127942538657893
],
[
0.5666535809146109,
2.6791499959354437,
1.6127942539521027
],
[
2.0244539508463206,
2.2918949389229506,
0.0068330160068579395
],
[
1.1309063885069142,
1.2803050556576... | [
[
3.5997333472006305,
0,
-1.2647625611773672
],
[
-0.44437300784739586,
3.5721999945805916,
-1.2647625610047404
],
[
0,
0,
5.75511363
]
] | [
58,
26,
26,
15,
15
] | [
1,
1,
1
] | -0.995614 | 0 | 0 | 139 | 139 | [
"Ce",
"Fe",
"P"
] |
mp-754280 | mp-754280 | Li5CoO4 | # generated using pymatgen
data_Li5CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45575001
_cell_length_b 6.45575001
_cell_length_c 4.72322800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.98616317
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80676199
_cell_length_b 9.44180999
_cell_length_c 4.72322800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2376953901919996,
3.485245250609496,
0.07547963722495238
],
[
2.6381023206639993,
4.608217628530965,
4.325800202231457
],
[
0.27648832066399953,
5.024520686112786,
4.714103075110154
],
[
2.4855326098079993,
6.122556870244506,
2.535407951297866
],
[... | [
[
4.723228,
0,
2.892143025921577e-16
],
[
-3.943443944670897e-16,
6.4401326936329335,
-0.44877508845212616
],
[
0,
0,
6.45575001
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.920738 | 1.5092 | 0.016991 | 41 | 41 | [
"Co",
"Li",
"O"
] |
mp-1238787 | mp-1238787 | NaO2 | # generated using pymatgen
data_NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32870400
_cell_length_b 4.32870400
_cell_length_c 4.57850500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32870400
_cell_length_b 4.32870400
_cell_length_c 4.57850500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
2.164352,
2.164352,
2.2892525000000004
],
[
0,
0,
0
],
[
0.47907065779199975,
3.849633342208,
2.2892525000000004
],
[
3.849633342208,
0.479070657792,
2.2892525000000004
],
[
1.685281342208,
1.685281342208,
2.0638744013977824e-16
],
[
... | [
[
4.328704,
0,
2.6505667490281724e-16
],
[
-2.6505667490281724e-16,
4.328704,
2.6505667490281724e-16
],
[
0,
0,
4.578505
]
] | [
11,
11,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.84844 | 0 | 0.065619 | 136 | 136 | [
"Na",
"O"
] |
mp-556382 | mp-556382 | EuClF | # generated using pymatgen
data_EuClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13450000
_cell_length_b 4.13450000
_cell_length_c 7.03192100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13450000
_cell_length_b 4.13450000
_cell_length_c 7.03192100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
-1.265825547768683e-16,
2.06725,
5.5858908294019995
],
[
2.06725,
0,
1.4460301705979999
],
[
-1.265825547768683e-16,
2.06725,
2.486114573787
],
[
2.06725,
0,
4.545806426213001
],
[
0,
0,
0
],
[
2.06725,
2.06725,
2.53165109... | [
[
4.1345,
0,
2.531651095537366e-16
],
[
-2.531651095537366e-16,
4.1345,
2.531651095537366e-16
],
[
0,
0,
7.031921
]
] | [
63,
63,
17,
17,
9,
9
] | [
1,
1,
1
] | -3.471706 | 0.0476 | 0 | 129 | 129 | [
"Eu",
"Cl",
"F"
] |
mp-755926 | mp-755926 | Li3CoO3 | # generated using pymatgen
data_Li3CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21665400
_cell_length_b 5.48352816
_cell_length_c 5.58477018
_cell_angle_alpha 117.96175253
_cell_angle_beta 90.01179818
_cell_angle_gamma 90.96712601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21665400
_cell_length_b 5.48352816
_cell_length_c 5.58477018
_cell_angle_alpha 117.96175253
_cell_angle_beta 90.01179818
_cell_angle_gamma 90.96712601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.726017575525449,
2.294255939293726,
-0.09248292940736418
],
[
4.457214006537254,
4.809702332597617,
1.8645673777474474
],
[
2.825430290390134,
3.55882883923611,
3.6428713503476957
],
[
2.2981391577325034,
1.283661998826025,
-0.6303033022608793
],
[... | [
[
5.216653889402119,
0,
-0.0010741981866345756
],
[
-0.09308444127948177,
4.842490838062135,
-2.5711279337265482
],
[
0,
0,
5.58477018
]
] | [
3,
3,
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.839521 | 1.2296 | 0.045122 | 2 | 2 | [
"Co",
"Li",
"O"
] |
mp-753160 | mp-753160 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79164600
_cell_length_b 6.37656800
_cell_length_c 7.38875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79164600
_cell_length_b 6.37656800
_cell_length_c 7.38875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
0.9479114999999999,
1.401882098232,
6.7501624235760005
],
[
2.8437345,
1.7864019017679997,
3.0557834235760004
],
[
0.9479114999999997,
4.590166098231999,
4.332974576424
],
[
2.8437344999999996,
4.974685901768,
0.6385955764240006
],
[
2.8437345,
... | [
[
3.791646,
0,
2.321713568699933e-16
],
[
-3.9045217953727196e-16,
6.376568,
3.9045217953727196e-16
],
[
0,
0,
7.388758
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.192758 | 3.364 | 0.023197 | 62 | 62 | [
"Bi",
"F",
"O"
] |
mp-2027 | mp-2027 | HfCo | # generated using pymatgen
data_HfCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15007800
_cell_length_b 3.15007800
_cell_length_c 3.15007800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15007800
_cell_length_b 3.15007800
_cell_length_c 3.15007800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
0,
0,
0
],
[
1.575039,
1.575039,
1.5750390000000003
]
] | [
[
3.150078,
0,
1.9288664698822481e-16
],
[
-1.9288664698822481e-16,
3.150078,
1.9288664698822481e-16
],
[
0,
0,
3.150078
]
] | [
72,
27
] | [
1,
1,
1
] | -0.398503 | 0 | 0 | 221 | 221 | [
"Hf",
"Co"
] |
mp-2488 | mp-2488 | SiOs | # generated using pymatgen
data_SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79410100
_cell_length_b 4.79410100
_cell_length_c 4.79410100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79410100
_cell_length_b 4.79410100
_cell_length_c 4.79410100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
0.78886931955,
1.6081811804500004,
3.1859198195500005
],
[
1.6081811804500001,
3.18591981955,
0.7888693195500004
],
[
3.18591981955,
0.7888693195500001,
1.6081811804500006
],
[
4.0052316804500006,
4.0052316804500006,
4.0052316804500006
],
[
4.205... | [
[
4.794101,
0,
2.935540222219563e-16
],
[
-2.935540222219563e-16,
4.794101,
2.935540222219563e-16
],
[
0,
0,
4.794101
]
] | [
14,
14,
14,
14,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.32838 | 0.6209 | 0.047865 | 198 | 198 | [
"Si",
"Os"
] |
mp-553994 | mp-553994 | Ni3(BiS)2 | # generated using pymatgen
data_Ni3(BiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85483593
_cell_length_b 6.85483593
_cell_length_c 7.85439396
_cell_angle_alpha 56.83572056
_cell_angle_beta 56.83572056
_cell_angle_gamma 73.21118854
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ni3(BiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00556599
_cell_length_b 8.17512200
_cell_length_c 7.85439396
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.95716729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.057519794224832,
4.275725070591311,
1.0266752325773514
],
[
3.194167765830494,
0,
-1.2427735878003574
],
[
0.8633012487070788,
1.4620119783371783,
-1.2069181959479762
],
[
2.524678362643516,
4.275575893306649,
-3.5295677602158633
],
[
-0.669540... | [
[
6.388335531660988,
0,
-2.485547175600715
],
[
-3.000355920310393,
5.737587871643826,
-2.250938780563125
],
[
0,
0,
7.055084746712501
]
] | [
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.440697 | 0 | 0.003504 | 12 | 12 | [
"Bi",
"Ni",
"S"
] |
mp-1209 | mp-1209 | RbAu5 | # generated using pymatgen
data_RbAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89648765
_cell_length_b 5.89648765
_cell_length_c 4.55833300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999610
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89648765
_cell_length_b 5.89648765
_cell_length_c 4.55833300
_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
],
[
6.51687261104793e-16,
1.7021694328939283,
2.948243709137004
],
[
2.279166500000001,
2.553254149340892,
1.4741217387055057
],
[
2.279166500000001,
2.553254149340892,
-1.4741220862944944
],
[
2.2791665,
7.970260794432971e-18,
2... | [
[
4.558333,
0,
2.791173958948876e-16
],
[
1.955061783314379e-15,
5.106508298681784,
-2.948244172588989
],
[
0,
0,
5.89648765
]
] | [
37,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.189884 | 0 | 0 | 191 | 191 | [
"Rb",
"Au"
] |
mp-21310 | mp-21310 | TbGeRu | # generated using pymatgen
data_TbGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45582100
_cell_length_b 7.08296000
_cell_length_c 7.24994300
_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_TbGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45582100
_cell_length_b 7.08296000
_cell_length_c 7.24994300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1139552499999998,
3.43119122984,
5.01181309647
],
[
3.3418657499999997,
3.65176877016,
2.2381299035300004
],
[
1.1139552499999996,
6.9726712298399995,
5.863101403530001
],
[
3.34186575,
0.11028877016,
1.38684159647
],
[
1.1139552499999998,
... | [
[
4.455821,
0,
2.7284034626117796e-16
],
[
-4.337062146244368e-16,
7.08296,
4.337062146244368e-16
],
[
0,
0,
7.249943
]
] | [
65,
65,
65,
65,
32,
32,
32,
32,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.713991 | 0 | 0 | 62 | 62 | [
"Ge",
"Ru",
"Tb"
] |
mp-1187212 | mp-1187212 | Ta2ReTc | # generated using pymatgen
data_Ta2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52309479
_cell_length_b 4.52309479
_cell_length_c 4.52309479
_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_Ta2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39662200
_cell_length_b 6.39662200
_cell_length_c 6.39662200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.917114991865042,
2.7698185734352583,
6.784642184999999
],
[
1.3057049972883472,
0.9232728578117523,
2.261547395
],
[
2.611409994576695,
1.846545715623506,
4.52309479
],
[
0,
0,
0
]
] | [
[
3.917114991865041,
0,
2.2615473949999996
],
[
1.305704997288348,
3.693091431247011,
2.2615473949999996
],
[
0,
0,
4.52309479
]
] | [
73,
73,
75,
43
] | [
1,
1,
1
] | -0.464163 | 0 | 0 | 225 | 225 | [
"Re",
"Ta",
"Tc"
] |
mp-6428 | mp-6428 | Ba2YRuO6 | # generated using pymatgen
data_Ba2YRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97774072
_cell_length_b 5.97774072
_cell_length_c 5.97774072
_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_Ba2YRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45380200
_cell_length_b 8.45380200
_cell_length_c 8.45380200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.176875320756681,
3.660603644664332,
8.966611079999998
],
[
1.7256251069188917,
1.2202012148881116,
2.9888703599999977
],
[
0,
0,
0
],
[
3.451250213837786,
2.440402429776222,
5.977740719999998
],
[
5.072357659280816,
3.586698497480989,
5... | [
[
5.176875320756681,
0,
2.9888703600000004
],
[
1.7256251069188935,
4.880804859552442,
2.98887036
],
[
0,
0,
5.977740719999999
]
] | [
56,
56,
39,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.835379 | 0.1063 | 0 | 225 | 225 | [
"Ba",
"O",
"Ru",
"Y"
] |
mp-1205527 | mp-1205527 | YSiOs2C | # generated using pymatgen
data_YSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89126618
_cell_length_b 5.89126618
_cell_length_c 7.15410100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.54895628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87983800
_cell_length_b 11.12541801
_cell_length_c 7.15410100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3882791869239181e-16,
5.047446394922938,
5.3655757500000005
],
[
1.9399190018506618,
0.5152626096781938,
1.7885252499999997
],
[
1.9399190018506618,
2.5931124295848633,
5.3655757500000005
],
[
9.858674840741633e-17,
2.969596575016269,
1.788525249999999... | [
[
3.879838003701324,
0,
1.0990686563271368e-15
],
[
-1.939919001850662,
5.562709004601132,
3.607360135131027e-16
],
[
0,
0,
7.154101
]
] | [
39,
39,
14,
14,
76,
76,
76,
76,
6,
6
] | [
1,
1,
1
] | -0.510443 | 0 | 0 | 63 | 63 | [
"C",
"Os",
"Si",
"Y"
] |
mp-1114536 | mp-1114536 | KRb2DyCl6 | # generated using pymatgen
data_KRb2DyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96579124
_cell_length_b 7.96579124
_cell_length_c 7.96579124
_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_KRb2DyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26533001
_cell_length_b 11.26533001
_cell_length_c 11.26533001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.599051716722362,
3.2520206559220157,
7.965791240000001
],
[
2.299525858361179,
1.6260103279610096,
3.9828956199999994
],
[
6.898577575083543,
4.878030983883022,
11.94868686
],
[
0,
0,
0
],
[
3.3747565554205683,
4.983435477382767,
5.8452... | [
[
6.898577575083544,
0,
3.9828956200000007
],
[
2.2995258583611813,
6.50404131184403,
3.9828956200000003
],
[
0,
0,
7.965791239999999
]
] | [
19,
37,
37,
66,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.470179 | 4.879 | 0.02988 | 225 | 225 | [
"Cl",
"Dy",
"K",
"Rb"
] |
mp-1206497 | mp-1206497 | Cs3CoF6 | # generated using pymatgen
data_Cs3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76573345
_cell_length_b 6.76573345
_cell_length_c 6.76573345
_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_Cs3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56819200
_cell_length_b 9.56819200
_cell_length_c 9.56819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.859297042934131,
4.14314867204501,
10.148600175
],
[
1.9530990143113771,
1.3810495573483375,
3.3828667250000004
],
[
3.906198028622754,
2.7620991146966736,
6.76573345
],
[
0,
0,
0
],
[
2.74769000489776,
4.4004768739666105,
4.75913869193... | [
[
5.859297042934132,
0,
3.3828667250000004
],
[
1.953099014311376,
5.524198229393347,
3.3828667250000004
],
[
0,
0,
6.765733449999999
]
] | [
55,
55,
55,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.668802 | 2.939 | 0 | 225 | 225 | [
"Co",
"Cs",
"F"
] |
mp-1206998 | mp-1206998 | La(AlSi)2 | # generated using pymatgen
data_La(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25283822
_cell_length_b 4.25283822
_cell_length_c 6.97575600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000342
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25283822
_cell_length_b 4.25283822
_cell_length_c 6.97575600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.126419000078416,
1.2276886667228821,
2.5325133370200006
],
[
-3.794312271841954e-16,
2.4553773334457647,
4.44324266298
],
[
2.126419000078416,
1.2276886667228821,
5.071995454284001
],
[
-3.794312271841954e-16,
2.455377333445764... | [
[
4.252838000156832,
0,
1.204730955764199e-15
],
[
-2.1264190000784176,
3.6830660001686466,
2.6041123567072637e-16
],
[
0,
0,
6.975756
]
] | [
57,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.390412 | 0 | 0.001661 | 164 | 164 | [
"Al",
"La",
"Si"
] |
mp-753947 | mp-753947 | LuHO2 | # generated using pymatgen
data_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39048000
_cell_length_b 4.76234100
_cell_length_c 5.36498800
_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_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39048000
_cell_length_b 4.76234100
_cell_length_c 5.36498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-2.1096998482934324e-16,
3.445401318588,
5.272694111436
],
[
1.69524,
1.316939681412,
2.5902001114360003
],
[
1.69524,
0.9266610741210001,
5.167508156708
],
[
-2.348676571890737e-16,
3.835679925879,
2.4850141567080004
],
[
1.69524,
0.08683176... | [
[
3.39048,
0,
2.0760702397865592e-16
],
[
-2.916092831049103e-16,
4.762341,
2.916092831049103e-16
],
[
0,
0,
5.364988
]
] | [
71,
71,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.049288 | 4.8591 | 0.011536 | 31 | 31 | [
"H",
"Lu",
"O"
] |
mp-1208595 | mp-1208595 | SrTl2(PO3)4 | # generated using pymatgen
data_SrTl2(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50900975
_cell_length_b 7.50900975
_cell_length_c 7.50900975
_cell_angle_alpha 118.62216137
_cell_angle_beta 118.62216137
_cell_angle_gamma 92.40352759
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_SrTl2(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66484600
_cell_length_b 7.66484600
_cell_length_c 10.39428600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.4977275202984794,
2.5977662216288464,
4.985437506157546
],
[
2.9588322553009943,
0.4867121858259171,
2.5235722440121093
],
[
2.0149192064077797,
5.380335882561938,
-0.14543715368750257
],
[
-1.5538813774784677,
3.47700912958745... | [
[
6.591391916185137,
0,
-3.59705157424084
],
[
-4.269664281171327,
6.168956814909527,
-0.3149066011790067
],
[
0,
0,
7.50900975
]
] | [
38,
81,
81,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.616841 | 4.4536 | 0 | 82 | 82 | [
"O",
"P",
"Sr",
"Tl"
] |
mp-756607 | mp-756607 | Li3Mn4SbO8 | # generated using pymatgen
data_Li3Mn4SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21080062
_cell_length_b 6.21080062
_cell_length_c 6.36651265
_cell_angle_alpha 60.16524659
_cell_angle_beta 60.16524659
_cell_angle_gamma 61.97886823
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn4SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64857000
_cell_length_b 6.39563400
_cell_length_c 6.36651265
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.47418425
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.7472160546011861,
5.147205039573308,
4.561226312586292
],
[
3.7060321543970907,
2.573602519786654,
3.1853043560359326
],
[
2.719760121131789,
0,
1.654093623152481
],
[
0,
0,
0
],
[
0.9862720332653017,
2.573602519786654,
1.5312107328834... | [
[
5.439520242263578,
0,
-2.997609693638777
],
[
-3.4669761757329747,
5.147205039573308,
-0.24576578053805861
],
[
0,
0,
6.305796939943739
]
] | [
3,
3,
3,
25,
25,
25,
25,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.04498 | 0 | 0.051479 | 12 | 12 | [
"Li",
"Mn",
"O",
"Sb"
] |
mp-1105907 | mp-1105907 | Er3Ni | # generated using pymatgen
data_Er3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27103600
_cell_length_b 6.75425900
_cell_length_c 9.45578600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27103600
_cell_length_b 6.75425900
_cell_length_c 9.45578600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
2.0113281893879993,
4.582771485759,
0.6193539830000004
],
[
1.124189810612,
1.205641985759,
4.108539017
],
[
4.259707810611999,
2.171487514241,
5.347246983000001
],
[
5.1468461893879995,
5.548617014241,
8.836432017
],
[
4.259707810611999,
2.1... | [
[
6.271036,
0,
3.8399020823689106e-16
],
[
-4.1357908324811015e-16,
6.754259,
4.1357908324811015e-16
],
[
0,
0,
9.455786
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.265576 | 0 | 0 | 62 | 62 | [
"Er",
"Ni"
] |
mp-3432 | mp-3432 | ScNiSb | # generated using pymatgen
data_ScNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32094993
_cell_length_b 4.32094993
_cell_length_c 4.32094993
_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_ScNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11074599
_cell_length_b 6.11074599
_cell_length_c 6.11074599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4947016052403947,
1.7640204221024482,
4.32094993
],
[
3.742052407860592,
2.646030633153673,
6.481424895000001
],
[
0,
0,
0
]
] | [
[
3.742052407860592,
0,
2.1604749650000006
],
[
1.2473508026201976,
3.5280408442048974,
2.1604749650000006
],
[
0,
0,
4.32094993
]
] | [
21,
28,
51
] | [
1,
1,
1
] | -0.963594 | 0.3161 | 0 | 216 | 216 | [
"Sc",
"Ni",
"Sb"
] |
mp-1995 | mp-1995 | PrC2 | # generated using pymatgen
data_PrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26265500
_cell_length_b 4.26265500
_cell_length_c 4.26265500
_cell_angle_alpha 125.84884837
_cell_angle_beta 125.84884837
_cell_angle_gamma 80.13671009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88042600
_cell_length_b 3.88042600
_cell_length_c 6.52422400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
0,
0,
0
],
[
1.02238450322536,
1.3359665202905617,
2.0000163972739773
],
[
1.5298950915226166,
1.9991388908802286,
-1.2698325740914755
]
] | [
[
3.455158139841865,
0,
-1.7662355883374186
],
[
-0.902878545093889,
3.3351054111707907,
-1.7662355884800804
],
[
0,
0,
4.262655
]
] | [
59,
6,
6
] | [
1,
1,
1
] | -0.103424 | 0 | 0.014622 | 139 | 139 | [
"Pr",
"C"
] |
mp-1185235 | mp-1185235 | Li3Rh | # generated using pymatgen
data_Li3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26860282
_cell_length_b 4.26860282
_cell_length_c 4.26860282
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03671600
_cell_length_b 6.03671600
_cell_length_c 6.03671600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.6967184807858926,
2.613974705901337,
6.402904230000001
],
[
1.2322394935952978,
0.8713249019671127,
2.1343014100000013
],
[
2.4644789871905948,
1.7426498039342253,
4.26860282
],
[
0,
0,
0
]
] | [
[
3.696718480785893,
0,
2.1343014100000004
],
[
1.2322394935952978,
3.4852996078684493,
2.1343014100000004
],
[
0,
0,
4.26860282
]
] | [
3,
3,
3,
45
] | [
1,
1,
1
] | -0.0586 | 0.0448 | 0.035903 | 225 | 225 | [
"Li",
"Rh"
] |
mp-1187620 | mp-1187620 | YbNdPt2 | # generated using pymatgen
data_YbNdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99366587
_cell_length_b 4.99366587
_cell_length_c 4.99366587
_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_YbNdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06211000
_cell_length_b 7.06211000
_cell_length_c 7.06211000
_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
],
[
2.8830943342875472,
2.0386555545752394,
4.993665870000001
],
[
4.324641501431321,
3.057983331862859,
7.490498805000001
],
[
1.4415471671437736,
1.0193277772876197,
2.4968329350000005
]
] | [
[
4.324641501431321,
0,
2.496832935000001
],
[
1.4415471671437736,
4.077311109150479,
2.4968329350000005
],
[
0,
0,
4.99366587
]
] | [
70,
60,
78,
78
] | [
1,
1,
1
] | -1.107805 | 0 | 0 | 225 | 225 | [
"Nd",
"Pt",
"Yb"
] |
mp-555074 | mp-555074 | Hg3AsS4Br | # generated using pymatgen
data_Hg3AsS4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58720948
_cell_length_b 7.58720948
_cell_length_c 10.06009200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999544
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Hg3AsS4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58720948
_cell_length_b 7.58720948
_cell_length_c 10.06009200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.926517808712447,
3.2682018617939748,
7.619604221628
],
[
-1.867087192759388,
3.3025141407593073,
2.589558221628
],
[
5.660692194231226,
3.2682018617939748,
7.619604221628002
],
[
3.1727670416786213e-15,
6.536403723587949,
2.589558221628
],
[
1.... | [
[
7.58721000294367,
0,
2.14928166981506e-15
],
[
-3.793605001471832,
6.570716002553282,
4.645825902071227e-16
],
[
0,
0,
10.060092
]
] | [
80,
80,
80,
80,
80,
80,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
35,
35
] | [
1,
1,
1
] | -0.483113 | 1.5311 | 0.001714 | 186 | 186 | [
"As",
"Br",
"Hg",
"S"
] |
mp-22942 | mp-22942 | BaBiO3 | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23479437
_cell_length_b 6.23479437
_cell_length_c 6.28764534
_cell_angle_alpha 59.93863157
_cell_angle_beta 59.93863157
_cell_angle_gamma 60.04127849
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79673401
_cell_length_b 6.23868400
_cell_length_c 6.28764534
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.34801624
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7709850011350496,
1.2707848175507426,
3.118067449806519
],
[
0.05335231528275735,
3.8199090423403064,
0.02659378638567064
],
[
0,
0,
0
],
[
-1.7997360177731154,
2.5453469299455245,
3.1097759788919794
],
[
4.636242843956043,
1.09301269726948... | [
[
5.423809351964039,
0,
-3.0748907215917693
],
[
-3.599472035546231,
5.090693859891049,
-0.036026745231193
],
[
0,
0,
6.255578703015152
]
] | [
56,
56,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.233355 | 0 | 0.000072 | 12 | 12 | [
"Ba",
"Bi",
"O"
] |
mp-972274 | mp-972274 | Tm2ZnHg | # generated using pymatgen
data_Tm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10594311
_cell_length_b 5.10594311
_cell_length_c 5.10594311
_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_Tm2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22089399
_cell_length_b 7.22089399
_cell_length_c 7.22089399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4739588145127072,
1.0422462729316204,
2.552971555
],
[
4.421876443538122,
3.1267388187948604,
7.658914665
],
[
2.9479176290254143,
2.084492545863241,
5.10594311
],
[
0,
0,
0
]
] | [
[
4.421876443538122,
0,
2.5529715550000005
],
[
1.4739588145127065,
4.16898509172648,
2.552971555
],
[
0,
0,
5.105943109999999
]
] | [
69,
69,
30,
80
] | [
1,
1,
1
] | -0.403481 | 0 | 0.016296 | 225 | 225 | [
"Tm",
"Zn",
"Hg"
] |
mp-1113363 | mp-1113363 | Cs2CeCuCl6 | # generated using pymatgen
data_Cs2CeCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57254653
_cell_length_b 7.57254653
_cell_length_c 7.57254653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2CeCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70919800
_cell_length_b 10.70919800
_cell_length_c 10.70919800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.5580176663196985,
4.637218762995836,
11.358819794999999
],
[
2.186005888773232,
1.5457395876652762,
3.786273264999999
],
[
4.372011777546465,
3.0914791753305564,
7.5725465299999986
],
[
0,
0,
0
],
[
2.119717446202073,
1.4988665804089165,
... | [
[
6.5580176663197,
0,
3.7862732649999993
],
[
2.1860058887732317,
6.182958350661115,
3.7862732650000006
],
[
0,
0,
7.572546529999999
]
] | [
55,
55,
58,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.136621 | 0.2594 | 0.074237 | 225 | 225 | [
"Ce",
"Cl",
"Cs",
"Cu"
] |
mp-862871 | mp-862871 | PbCl2 | # generated using pymatgen
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81523100
_cell_length_b 6.81523100
_cell_length_c 4.48171300
_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_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81523100
_cell_length_b 6.81523100
_cell_length_c 4.48171300
_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
],
[
2.2408565,
3.4076155,
3.4076155000000004
],
[
4.481713,
2.066050908112,
2.0660509081120004
],
[
4.481713,
4.749180091888001,
4.749180091888001
],
[
2.2408565,
1.341564591888,
5.473666408112001
],
[
2.2408564999999996,... | [
[
4.481713,
0,
2.744257740073541e-16
],
[
-4.1731254147999073e-16,
6.815231,
4.1731254147999073e-16
],
[
0,
0,
6.815231
]
] | [
82,
82,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.560942 | 3.3725 | 0 | 136 | 136 | [
"Pb",
"Cl"
] |
mp-1104898 | mp-1104898 | Y5Ru2 | # generated using pymatgen
data_Y5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35856600
_cell_length_b 7.31397399
_cell_length_c 8.53199101
_cell_angle_alpha 96.59010088
_cell_angle_beta 111.87795993
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.83502829
_cell_length_b 6.35856600
_cell_length_c 7.31397399
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.10409810
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6417164609961645,
0.6142007242095442,
4.989496316847677
],
[
5.634093535393491,
3.014711927986851,
-1.0711325904665447
],
[
0.921845048595742,
6.643624580183246,
0.33370484701755615
],
[
-0.07053202580158613,
4.243113376405939,
6.39433375433178
],
... | [
[
5.900619933997172,
0,
-2.369397807644637
],
[
-0.3370584244052669,
7.2578253043927905,
-0.8393920394247635
],
[
0,
0,
8.531991010934634
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.333482 | 0 | 0 | 15 | 15 | [
"Ru",
"Y"
] |
mp-1224681 | mp-1224681 | GdAgSn2 | # generated using pymatgen
data_GdAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69482600
_cell_length_b 4.69482600
_cell_length_c 4.40844500
_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_GdAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69482600
_cell_length_b 4.69482600
_cell_length_c 4.40844500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.408445,
2.347413,
2.3474130000000004
],
[
2.2042225,
2.8819258643881555e-33,
2.347413
],
[
2.2042225,
2.347413,
2.7870729229802315e-16
]
] | [
[
4.408445,
0,
2.699394029233577e-16
],
[
-2.874751816726886e-16,
4.694826,
2.874751816726886e-16
],
[
0,
0,
4.694826
]
] | [
64,
47,
50,
50
] | [
1,
1,
1
] | -0.457852 | 0 | 0 | 123 | 123 | [
"Ag",
"Gd",
"Sn"
] |
mp-1213156 | mp-1213156 | CsFe(SeO4)2 | # generated using pymatgen
data_CsFe(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23426125
_cell_length_b 5.23426125
_cell_length_c 9.18697500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999056
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CsFe(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23426125
_cell_length_b 5.23426125
_cell_length_c 9.18697500
_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,
4.5934875
],
[
0,
0,
0
],
[
-3.4173634281092506e-16,
3.022001997964304,
1.823862585825002
],
[
2.6171309984267137,
1.5110009989821516,
7.363112414175001
],
[
-0.48501980228343045,
1.5068472572359508,
1.2873799937250003
],
[
... | [
[
5.2342619968534265,
0,
1.4827457471826837e-15
],
[
-2.6171309984267146,
4.533002996946456,
3.205060642856762e-16
],
[
0,
0,
9.186975
]
] | [
55,
26,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.431359 | 2.2281 | 0 | 150 | 150 | [
"Cs",
"Fe",
"O",
"Se"
] |
mp-1206012 | mp-1206012 | Zr6MnTe2 | # generated using pymatgen
data_Zr6MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66153600
_cell_length_b 7.83156504
_cell_length_c 7.83156504
_cell_angle_alpha 119.99999190
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83156504
_cell_length_b 7.83156504
_cell_length_c 3.66153600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8307679999999997,
5.150226993878381,
-2.9734854267008357
],
[
1.830768,
1.6321078357323577,
0.9422975906615209
],
[
1.8307679999999995,
6.782334829610739,
2.031185918379405
],
[
-1.672459968999607e-16,
2.7313344062370293,
6.254628127889952
],
[
... | [
[
3.661536,
0,
2.2420441711814016e-16
],
[
-4.1529823199142003e-16,
6.782334829610739,
-3.915783478829955
],
[
0,
0,
7.83156504
]
] | [
40,
40,
40,
40,
40,
40,
25,
52,
52
] | [
1,
1,
1
] | -0.586532 | 0 | 0 | 189 | 189 | [
"Mn",
"Te",
"Zr"
] |
mp-1223172 | mp-1223172 | La2Ti3CuO10 | # generated using pymatgen
data_La2Ti3CuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.60419466
_cell_length_b 13.60419466
_cell_length_c 13.60419466
_cell_angle_alpha 163.75258948
_cell_angle_beta 163.75258948
_cell_angle_gamma 23.05563700
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_La2Ti3CuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84484000
_cell_length_b 3.84484000
_cell_length_c 26.65953601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.142814732225207,
1.2652077181313761,
8.413067006341246
],
[
2.52779496784658,
0.637526231794146,
4.104492612128031
],
[
0.2951764005916812,
2.243563071439882,
2.0678839181308044
],
[
1.49162031345334,
3.464638778336686,
10.449675700507468
],
[
... | [
[
3.806258096542585,
0,
-0.5433175208076103
],
[
-0.07755488948418116,
3.805467899851045,
-0.5433175206386133
],
[
0,
0,
13.60419466
]
] | [
57,
57,
22,
22,
22,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.307085 | 0 | 0.068827 | 119 | 119 | [
"Cu",
"La",
"O",
"Ti"
] |
mp-1225978 | mp-1225978 | La2(InSn)3 | # generated using pymatgen
data_La2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79456100
_cell_length_b 4.79735100
_cell_length_c 9.58708100
_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_La2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79456100
_cell_length_b 4.79735100
_cell_length_c 9.58708100
_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,
7.148808276351
],
[
0,
0,
2.4382727236490003
],
[
2.3972805,
2.3986755,
7.200674384561
],
[
2.3972805,
2.3986755,
2.3864066154390002
],
[
2.3972805,
0,
1.4679109454916832e-16
],
[
2.3972805,
0,
4.7935405
],
[
... | [
[
4.794561,
0,
2.9358218909833665e-16
],
[
-2.937530273268177e-16,
4.797351,
2.937530273268177e-16
],
[
0,
0,
9.587081
]
] | [
57,
57,
49,
49,
49,
50,
50,
50
] | [
1,
1,
1
] | -0.534182 | 0 | 0 | 47 | 47 | [
"In",
"La",
"Sn"
] |
mp-690493 | mp-690493 | LiMoO2 | # generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26482700
_cell_length_b 6.00176600
_cell_length_c 6.00283264
_cell_angle_alpha 63.79282722
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00176600
_cell_length_b 5.26482700
_cell_length_c 6.00283264
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.20717278
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.246200042074,
4.026998005105874,
-0.4714100148464589
],
[
2.651040457926,
4.026998005105874,
2.530006305153541
],
[
2.6137865420740005,
1.357805002343362,
0.8223373818942576
],
[
0.018626957926000134,
1.357805002343362,
3.823753701894258
],
[
2... | [
[
5.264827,
0,
3.223776766807281e-16
],
[
-3.2972408835558736e-16,
5.384803007449236,
-2.6504889529522018
],
[
0,
0,
6.00283264
]
] | [
3,
3,
3,
3,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.935583 | 1.8226 | 0.063178 | 14 | 14 | [
"Li",
"Mo",
"O"
] |
mp-973432 | mp-973432 | LuScRh2 | # generated using pymatgen
data_LuScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66435917
_cell_length_b 4.66435917
_cell_length_c 4.66435917
_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_LuScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59640000
_cell_length_b 6.59640000
_cell_length_c 6.59640000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6929690223966,
1.9042166572619426,
4.664359169999999
],
[
0,
0,
0
],
[
4.0394535335949,
2.8563249858929147,
6.996538755
],
[
1.3464845111982997,
0.9521083286309715,
2.332179584999999
]
] | [
[
4.039453533594899,
0,
2.3321795850000004
],
[
1.3464845111982997,
3.808433314523886,
2.3321795850000004
],
[
0,
0,
4.66435917
]
] | [
71,
21,
45,
45
] | [
1,
1,
1
] | -1.005102 | 0 | 0.025211 | 225 | 225 | [
"Lu",
"Sc",
"Rh"
] |
mp-862813 | mp-862813 | PaPbAu2 | # generated using pymatgen
data_PaPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07696164
_cell_length_b 5.07696164
_cell_length_c 5.07696164
_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_PaPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17990801
_cell_length_b 7.17990801
_cell_length_c 7.17990801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9311851695194044,
2.072660910280612,
5.07696164
],
[
0,
0,
0
],
[
1.465592584759702,
1.0363304551403056,
2.5384808200000006
],
[
4.396777754279107,
3.1089913654209176,
7.615442460000001
]
] | [
[
4.396777754279107,
0,
2.5384808199999997
],
[
1.4655925847597016,
4.145321820561223,
2.5384808199999997
],
[
0,
0,
5.07696164
]
] | [
91,
82,
79,
79
] | [
1,
1,
1
] | -0.273772 | 0 | 0 | 225 | 225 | [
"Pa",
"Pb",
"Au"
] |
mp-1225180 | mp-1225180 | FeCu2Sn3S8 | # generated using pymatgen
data_FeCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32385047
_cell_length_b 7.32385047
_cell_length_c 7.32385071
_cell_angle_alpha 59.83706580
_cell_angle_beta 59.83706580
_cell_angle_gamma 59.83706344
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_FeCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30580619
_cell_length_b 7.30580619
_cell_length_c 17.96175567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.201462028755416,
2.2609952547978915,
9.084353429923974
],
[
5.248387338997305,
3.7066124046542037,
5.527304272918348
],
[
3.166100685867103,
4.298655511249722e-17,
5.483877103210579
],
[
0,
0,
3.661925355
],
[
1.058... | [
[
6.332201371734206,
0,
3.643903496421159
],
[
2.1176479960185155,
5.967607659452096,
3.643903496421159
],
[
0,
0,
7.32385071
]
] | [
26,
29,
29,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.667987 | 0.6893 | 0.012276 | 166 | 166 | [
"Cu",
"Fe",
"S",
"Sn"
] |
mp-996952 | mp-996952 | LaAuO2 | # generated using pymatgen
data_LaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42204133
_cell_length_b 6.42204133
_cell_length_c 6.42204097
_cell_angle_alpha 35.32070244
_cell_angle_beta 35.32070244
_cell_angle_gamma 35.32070753
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89655767
_cell_length_b 3.89655767
_cell_length_c 18.04533284
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.6905992192185737,
1.6585093004305609,
4.393133351706015
],
[
3.2965114009897194,
2.0319989608503213,
2.4900135334165654
],
[
2.084687037447428,
1.2850196400108003,
6.2962531699954685
]
] | [
[
3.7129191098835,
0,
1.1821128667060168
],
[
1.6682793285536475,
3.3170186008611218,
1.1821128667060168
],
[
0,
0,
6.42204097
]
] | [
57,
79,
8,
8
] | [
1,
1,
1
] | -2.563042 | 2.7398 | 0.019791 | 166 | 166 | [
"Au",
"La",
"O"
] |
mp-1220401 | mp-1220401 | Nb4Pd | # generated using pymatgen
data_Nb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.68866979
_cell_length_b 11.59663550
_cell_length_c 2.82598049
_cell_angle_alpha 84.88538274
_cell_angle_beta 81.18036683
_cell_angle_gamma 13.93425043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41851400
_cell_length_b 4.50093600
_cell_length_c 22.93995600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8215014057385575,
1.0935614903992026,
9.178296511532576
],
[
1.6293192107763654,
2.168907724352331,
6.607076294013598
],
[
0.40149122269785276,
0.5344547639342586,
4.4856959013791435
],
[
1.2093090277356608,
1.6098009978873862,
1.9144756838601644
],
... | [
[
2.8147284338552416,
0,
-0.25193165620991503
],
[
-0.7839180003810231,
2.703362488286589,
-0.25193164839734117
],
[
0,
0,
11.596635499999998
]
] | [
41,
41,
41,
41,
46
] | [
1,
1,
1
] | -0.116713 | 0 | 0.022537 | 69 | 69 | [
"Nb",
"Pd"
] |
mp-1221502 | mp-1221502 | MnZnS2 | # generated using pymatgen
data_MnZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91581365
_cell_length_b 3.91581365
_cell_length_c 6.39264800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91581365
_cell_length_b 3.91581365
_cell_length_c 6.39264800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.149885701897139e-16,
2.2607959981747565,
3.2078883002320002
],
[
1.9579069984193804,
1.130397999087378,
0.0035095637520009583
],
[
-5.149885701897139e-16,
2.2607959981747565,
5.627486390288001
],
[
1.9579069984193804,
1.130397999087378,
2.361035041728... | [
[
3.9158139968387604,
0,
1.10925982575222e-15
],
[
-1.957906998419381,
3.3911939972621346,
2.397744326265007e-16
],
[
0,
0,
6.392648
]
] | [
25,
30,
16,
16
] | [
1,
1,
1
] | -0.908769 | 0.5065 | 0 | 156 | 156 | [
"Mn",
"S",
"Zn"
] |
mp-1224544 | mp-1224544 | Hf5Sc5Ge6 | # generated using pymatgen
data_Hf5Sc5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96104597
_cell_length_b 7.96104597
_cell_length_c 5.65599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.86434427
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf5Sc5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97736400
_cell_length_b 13.77950200
_cell_length_c 5.65599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8279974999999995,
6.894946451720125,
-2.0184302037210444
],
[
2.8279975,
1.6829295446512424,
6.9844180292363145
],
[
2.8279974999999995,
5.223636125596685,
3.0241184898928717
],
[
-4.2223259722793976e-16,
6.89558160805082,
2.0399055473870997
],
[
... | [
[
5.655995,
0,
3.4632980863717167e-16
],
[
-4.22740308338254e-16,
6.903873159715638,
-3.9641882310267818
],
[
0,
0,
7.96104597
]
] | [
72,
72,
72,
72,
72,
21,
21,
21,
21,
21,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.742909 | 0 | 0.017872 | 38 | 38 | [
"Ge",
"Hf",
"Sc"
] |
mp-15614 | mp-15614 | Cu(RhSe2)2 | # generated using pymatgen
data_Cu(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35554818
_cell_length_b 7.35554818
_cell_length_c 7.35554818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cu(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40231599
_cell_length_b 10.40231599
_cell_length_c 10.40231599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.246727721760261,
3.0028899699095786,
7.3555481799999995
],
[
2.1233638608801315,
1.501444984954791,
3.6777740899999998
],
[
4.246727721760261,
5.255057447341764,
11.03332227
],
[
6.370091582640394,
2.2521674774321845,
11.03332227
],
[
7.4317735... | [
[
6.370091582640394,
0,
3.6777740899999998
],
[
2.1233638608801297,
6.005779939819159,
3.6777740899999993
],
[
0,
0,
7.35554818
]
] | [
29,
29,
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.651163 | 0 | 0 | 227 | 227 | [
"Cu",
"Rh",
"Se"
] |
mp-1219151 | mp-1219151 | Sm4Ga7Ag5 | # generated using pymatgen
data_Sm4Ga7Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44315200
_cell_length_b 7.09936000
_cell_length_c 10.37123865
_cell_angle_alpha 89.76578317
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm4Ga7Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09936000
_cell_length_b 4.44315200
_cell_length_c 10.37123865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.23421683
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2215759999999998,
5.559412669714727,
1.7864175584825215
],
[
2.221576,
2.002237069514928,
3.4340435646850422
],
[
-9.371713335620519e-17,
1.5305169363355169,
8.623055000938416
],
[
-3.1189473387453867e-16,
5.0936275519062635,
6.967197750386989
],
[... | [
[
4.443152,
0,
2.720645937462581e-16
],
[
-4.3470679287807333e-16,
7.09930068295174,
0.029021072360653405
],
[
0,
0,
10.37123865
]
] | [
62,
62,
62,
62,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.493796 | 0 | 0 | 6 | 6 | [
"Ag",
"Ga",
"Sm"
] |
mp-22982 | mp-22982 | CuBiS2 | # generated using pymatgen
data_CuBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94930400
_cell_length_b 6.29178600
_cell_length_c 14.39437600
_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_CuBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94930400
_cell_length_b 6.29178600
_cell_length_c 14.39437600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9873259999999997,
4.68127753758,
4.734065562007999
],
[
0.9873259999999999,
1.53538453758,
2.463122437992
],
[
2.961978,
1.61050846242,
9.660310437991999
],
[
2.9619779999999998,
4.75640146242,
11.931253562008001
],
[
0.9873259999999999,
1.... | [
[
3.949304,
0,
2.4182512512299196e-16
],
[
-3.8526077929100646e-16,
6.291786,
3.8526077929100646e-16
],
[
0,
0,
14.394376
]
] | [
29,
29,
29,
29,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.527073 | 0.4999 | 0 | 62 | 62 | [
"Bi",
"Cu",
"S"
] |
mp-13189 | mp-13189 | SrLuCuS3 | # generated using pymatgen
data_SrLuCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79769946
_cell_length_b 6.79769946
_cell_length_c 10.03607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.66209468
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLuCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89972400
_cell_length_b 13.02409400
_cell_length_c 10.03607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
9.592514272474721e-18,
3.270389075645127,
2.5090180000000006
],
[
1.9498620000480937,
3.2416579242814505,
7.5270540000000015
],
[
0,
0,
0
],
[
0,
0,
5.018036
],
[
1.1688327666078289e-15,
6.147893331690683,
7.5270540000000015
],
[
... | [
[
3.899724000096187,
0,
1.104701900631816e-15
],
[
-1.9498620000480922,
6.512046999926577,
4.162390442627345e-16
],
[
0,
0,
10.036072
]
] | [
38,
38,
71,
71,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.934275 | 1.3821 | 0 | 63 | 63 | [
"Cu",
"Lu",
"S",
"Sr"
] |
mp-1217615 | mp-1217615 | TbAgSn2 | # generated using pymatgen
data_TbAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64992800
_cell_length_b 4.64992800
_cell_length_c 4.45553600
_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_TbAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64992800
_cell_length_b 4.64992800
_cell_length_c 4.45553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.455536,
2.324964,
2.3249640000000005
],
[
2.227768,
5.563112747466996e-33,
2.324964
],
[
2.227768,
2.324964,
2.787744335587864e-16
]
] | [
[
4.455536,
0,
2.728228950442901e-16
],
[
-2.847259720732827e-16,
4.649928,
2.847259720732827e-16
],
[
0,
0,
4.649928
]
] | [
65,
47,
50,
50
] | [
1,
1,
1
] | -0.452391 | 0 | 0.008999 | 123 | 123 | [
"Ag",
"Sn",
"Tb"
] |
mp-1173109 | mp-1173109 | TaTiO4 | # generated using pymatgen
data_TaTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76949179
_cell_length_b 4.76949179
_cell_length_c 3.03211300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.12487081
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67854400
_cell_length_b 6.81096600
_cell_length_c 3.03211300
_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
],
[
1.5160564999999997,
2.3842863180972125,
2.337929903567705
],
[
1.5160564999999997,
3.8197602016255483,
0.8739934804698232
],
[
1.5160565,
0.9488124345688773,
3.801866326665587
],
[
-8.787523353071122e-17,
1.4351114720079845,
... | [
[
3.032113,
0,
1.856633740051539e-16
],
[
-2.9199086077085795e-16,
4.768572636194425,
-0.09363198286459017
],
[
0,
0,
4.76949179
]
] | [
73,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.306715 | 0 | 0.015468 | 65 | 65 | [
"O",
"Ta",
"Ti"
] |
mp-1220784 | mp-1220784 | NaInSn2 | # generated using pymatgen
data_NaInSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46832800
_cell_length_b 6.65309000
_cell_length_c 11.59742800
_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_NaInSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46832800
_cell_length_b 6.65309000
_cell_length_c 11.59742800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.727083484512,
4.1586469663,
0.7319832656480008
],
[
3.975408515488,
2.4944430336999996,
6.5306972656480005
],
[
2.4929194845119995,
5.8209880337,
10.865444734352002
],
[
0.741244515488,
0.8321019662999999,
5.066730734352
],
[
3.878221887287999,... | [
[
6.468328,
0,
3.9607085905176004e-16
],
[
-4.0738426864696318e-16,
6.65309,
4.0738426864696318e-16
],
[
0,
0,
11.597428
]
] | [
11,
11,
11,
11,
49,
49,
49,
49,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.136737 | 0.6527 | 0 | 19 | 19 | [
"In",
"Na",
"Sn"
] |
mp-1113576 | mp-1113576 | Cs2AgAuF6 | # generated using pymatgen
data_Cs2AgAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42963852
_cell_length_b 6.42963852
_cell_length_c 6.42963852
_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_Cs2AgAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09288200
_cell_length_b 9.09288200
_cell_length_c 9.09288200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8560767651569938,
1.312444467045303,
3.214819259999999
],
[
5.56823029547098,
3.9373334011359042,
9.64445778
],
[
3.7121535303139854,
2.624888934090604,
6.429638519999999
],
[
0,
0,
0
],
[
2.769114335319491,
3.9585477535012243,
4.796246... | [
[
5.568230295470981,
0,
3.214819259999999
],
[
1.8560767651569923,
5.249777868181205,
3.2148192600000005
],
[
0,
0,
6.429638519999999
]
] | [
55,
55,
47,
79,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.034529 | 0 | 0.046221 | 225 | 225 | [
"Ag",
"Au",
"Cs",
"F"
] |
mp-1215606 | mp-1215606 | ZnInSnAs3 | # generated using pymatgen
data_ZnInSnAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26396844
_cell_length_b 6.01884300
_cell_length_c 7.39532633
_cell_angle_alpha 114.00847542
_cell_angle_beta 73.24450809
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZnInSnAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.16269675
_cell_length_b 4.26396844
_cell_length_c 6.01884300
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.14509023
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.7264564642589504,
5.394623712688194,
-2.4129124670828017
],
[
2.2180428280787545,
3.6230279298631864,
-0.02812839511346699
],
[
1.1153757440912841,
1.8838123771971174,
3.704701065982777
],
[
1.4681391255817298,
4.226254781965939,
4.876405875513456
]... | [
[
4.082936254365736,
0,
-1.2292511541999602
],
[
-0.7372904399919951,
5.448465448247778,
-2.448897328389978
],
[
0,
0,
7.395326329704811
]
] | [
30,
49,
50,
33,
33,
33
] | [
1,
1,
1
] | -0.193291 | 0.0488 | 0.011075 | 8 | 8 | [
"As",
"In",
"Sn",
"Zn"
] |
mp-1187333 | mp-1187333 | TbErHg2 | # generated using pymatgen
data_TbErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26688062
_cell_length_b 5.26688062
_cell_length_c 5.26688062
_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_TbErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44849400
_cell_length_b 7.44849400
_cell_length_c 7.44849400
_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
],
[
3.0408349437466233,
2.150195009192252,
5.266880620000001
],
[
4.5612524156199346,
3.2252925137883772,
7.900320930000001
],
[
1.5204174718733117,
1.075097504596126,
2.633440310000001
]
] | [
[
4.5612524156199346,
0,
2.6334403100000006
],
[
1.5204174718733117,
4.300390018384502,
2.6334403100000006
],
[
0,
0,
5.26688062
]
] | [
65,
68,
80,
80
] | [
1,
1,
1
] | -0.47813 | 0 | 0.007239 | 225 | 225 | [
"Er",
"Hg",
"Tb"
] |
mp-2465 | mp-2465 | DyPt3 | # generated using pymatgen
data_DyPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12172300
_cell_length_b 4.12172300
_cell_length_c 4.12172300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12172300
_cell_length_b 4.12172300
_cell_length_c 4.12172300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
-1.2619137197305066e-16,
2.0608615,
2.0608615
],
[
2.0608615,
2.0608615,
2.5238274394610133e-16
],
[
2.0608615,
0,
2.0608615
]
] | [
[
4.121723,
0,
2.5238274394610133e-16
],
[
-2.5238274394610133e-16,
4.121723,
2.5238274394610133e-16
],
[
0,
0,
4.121723
]
] | [
66,
78,
78,
78
] | [
1,
1,
1
] | -1.007459 | 0 | 0 | 221 | 221 | [
"Dy",
"Pt"
] |
mp-862727 | mp-862727 | Pm2ZnPb | # generated using pymatgen
data_Pm2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37843378
_cell_length_b 5.37843378
_cell_length_c 5.37843378
_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_Pm2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60625400
_cell_length_b 7.60625400
_cell_length_c 7.60625400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5526200953507898,
1.0978681980290455,
2.689216890000001
],
[
4.657860286052364,
3.293604594087139,
8.06765067
],
[
3.1052401907015765,
2.1957363960580927,
5.37843378
],
[
0,
0,
0
]
] | [
[
4.657860286052364,
0,
2.6892168900000004
],
[
1.5526200953507883,
4.391472792116185,
2.6892168900000004
],
[
0,
0,
5.37843378
]
] | [
61,
61,
30,
82
] | [
1,
1,
1
] | -0.408787 | 0 | 0 | 225 | 225 | [
"Pm",
"Zn",
"Pb"
] |
mp-2797 | mp-2797 | YCu5 | # generated using pymatgen
data_YCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04141125
_cell_length_b 5.04141125
_cell_length_c 4.07123200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04141125
_cell_length_b 5.04141125
_cell_length_c 4.07123200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
4.071232000000001,
2.9106604300078325,
-4.983539386538543e-7
],
[
5.571831707766621e-16,
1.4553302150039162,
2.520705375823032
],
[
2.035616000000001,
2.1829953225058736,
1.2603524387345462
],
[
2.035616000000001,
2.1829953225058... | [
[
4.071232,
0,
2.4929106186931385e-16
],
[
1.671549512329986e-15,
4.365990645011748,
-2.5207063725309085
],
[
0,
0,
5.041411250000001
]
] | [
39,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.190248 | 0 | 0 | 191 | 191 | [
"Y",
"Cu"
] |
mp-1185052 | mp-1185052 | LaYbRh2 | # generated using pymatgen
data_LaYbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92562806
_cell_length_b 4.92562806
_cell_length_c 4.92562806
_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_LaYbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96589001
_cell_length_b 6.96589001
_cell_length_c 6.96589001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8438126863689734,
2.010879234955834,
4.92562806
],
[
0,
0,
0
],
[
4.26571902955346,
3.016318852433751,
7.38844209
],
[
1.4219063431844865,
1.0054396174779165,
2.4628140299999997
]
] | [
[
4.265719029553461,
0,
2.4628140300000005
],
[
1.421906343184486,
4.021758469911668,
2.4628140300000005
],
[
0,
0,
4.925628059999999
]
] | [
57,
70,
45,
45
] | [
1,
1,
1
] | -0.649653 | 0 | 0.022386 | 225 | 225 | [
"La",
"Rh",
"Yb"
] |
mp-1189 | mp-1189 | PrAl2 | # generated using pymatgen
data_PrAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72068761
_cell_length_b 5.72068761
_cell_length_c 5.72068761
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09027400
_cell_length_b 8.09027400
_cell_length_c 8.09027400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.6514202657916277,
1.1677304685301504,
2.8603438050000003
],
[
3.3028405315832567,
2.3354609370603012,
5.720687610000001
],
[
4.954260797374884,
1.7515957027952263,
8.581031415
],
[
5.779970930270698,
4.087056639855528,
10.011203317500001
],
[
3... | [
[
4.954260797374885,
0,
2.8603438050000003
],
[
1.6514202657916268,
4.670921874120603,
2.860343805000001
],
[
0,
0,
5.720687609999999
]
] | [
59,
59,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.490589 | 0 | 0 | 227 | 227 | [
"Pr",
"Al"
] |
mp-1113297 | mp-1113297 | Rb2EuCuCl6 | # generated using pymatgen
data_Rb2EuCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42606229
_cell_length_b 7.42606229
_cell_length_c 7.42606229
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2EuCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50203801
_cell_length_b 10.50203801
_cell_length_c 10.50203801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1437195310752117,
1.5158386173853309,
3.7130311449999995
],
[
6.431158593225642,
4.547515852155989,
11.139093435
],
[
0,
0,
0
],
[
4.287439062150428,
3.0316772347706604,
7.42606229
],
[
3.2665869591352243,
4.475380124031856,
5.657894580... | [
[
6.431158593225643,
0,
3.713031145000001
],
[
2.1437195310752144,
6.063354469541318,
3.7130311450000004
],
[
0,
0,
7.426062289999999
]
] | [
37,
37,
63,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.056049 | 0 | 0 | 225 | 225 | [
"Cl",
"Cu",
"Eu",
"Rb"
] |
mp-867891 | mp-867891 | ErCl3 | # generated using pymatgen
data_ErCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73903636
_cell_length_b 9.73903636
_cell_length_c 3.55140300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73903636
_cell_length_b 9.73903636
_cell_length_c 3.55140300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8878507500000017,
5.622835125277978,
2.404356170649538e-7
],
[
2.663552250000001,
2.811417562638989,
4.869518300217811
],
[
2.6635522500000026,
6.601405236305729,
-1.6949329106327693
],
[
2.6635522500000013,
3.665694903222472,
1.5674719232181199e-7
]... | [
[
3.551403,
0,
2.1746071582161538e-16
],
[
3.229111583979938e-15,
8.434252687916965,
-4.869517819346574
],
[
0,
0,
9.739036360000002
]
] | [
68,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.669046 | 3.7094 | 0 | 194 | 194 | [
"Er",
"Cl"
] |
mp-976944 | mp-976944 | Li5Mg | # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85167084
_cell_length_b 5.85167084
_cell_length_c 7.23966178
_cell_angle_alpha 75.34347492
_cell_angle_beta 75.34347492
_cell_angle_gamma 30.48300961
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29169200
_cell_length_b 3.07667000
_cell_length_c 7.23966178
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.20350207
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0249725618393196e-15,
0.008771672881321543,
7.235221929543816
],
[
1.5383349999288796,
2.4146072697348826,
6.173610047611008
],
[
5.977936664094229e-16,
3.6321626837772856,
3.8472886301795635
],
[
6.998846534249104e-16,
0.6107590517652028,
4.2669304155... | [
[
3.076669999857759,
0,
1.8839170336792462e-16
],
[
-1.5383349999288793,
5.44824402566593,
-1.4806127395425241
],
[
0,
0,
7.23966178
]
] | [
3,
3,
3,
3,
3,
12
] | [
1,
1,
1
] | -0.022315 | 0 | 0.000252 | 8 | 8 | [
"Li",
"Mg"
] |
mp-1105933 | mp-1105933 | LaCrSe3 | # generated using pymatgen
data_LaCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00646800
_cell_length_b 8.24937000
_cell_length_c 13.84050500
_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_LaCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00646800
_cell_length_b 8.24937000
_cell_length_c 13.84050500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.001617,
0.78392938173,
11.471910176825
],
[
1.0016169999999998,
4.9086143817300005,
9.288847323175002
],
[
3.0048509999999995,
7.465440618270001,
2.368594823175001
],
[
3.004851,
3.3407556182700007,
4.551657676825001
],
[
1.0016169999999998,
... | [
[
4.006468,
0,
2.453254106043149e-16
],
[
-5.051282282741101e-16,
8.24937,
5.051282282741101e-16
],
[
0,
0,
13.840505
]
] | [
57,
57,
57,
57,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.573557 | 0 | 0 | 62 | 62 | [
"Cr",
"La",
"Se"
] |
mp-1102362 | mp-1102362 | Ce2Au | # generated using pymatgen
data_Ce2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00225200
_cell_length_b 7.28195000
_cell_length_c 9.23565700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ce2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00225200
_cell_length_b 7.28195000
_cell_length_c 9.23565700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.751689,
4.8010333267,
5.270669386359001
],
[
3.7516890000000003,
1.1600583267,
8.582816113641
],
[
1.2505629999999999,
2.4809166733,
3.964987613641
],
[
1.2505629999999996,
6.1218916733,
0.6528408863590004
],
[
3.7516890000000003,
0.0965076... | [
[
5.002252,
0,
3.062995950164223e-16
],
[
-4.458908379525534e-16,
7.28195,
4.458908379525534e-16
],
[
0,
0,
9.235657
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.34766 | 0 | 0.079783 | 62 | 62 | [
"Au",
"Ce"
] |
mp-1220689 | mp-1220689 | Nb(ZnGa)3 | # generated using pymatgen
data_Nb(ZnGa)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64328465
_cell_length_b 5.64328465
_cell_length_c 5.64328504
_cell_angle_alpha 58.08257780
_cell_angle_beta 58.08257780
_cell_angle_gamma 58.08258247
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb(ZnGa)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47894989
_cell_length_b 5.47894989
_cell_length_c 14.02010319
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0,
0,
2.82164252
],
[
0.8283196503405951,
2.2472444605377184,
4.151492728157102
],
[
2.395040940893877,
9.362915872204071e-17,
4.151492728157102
],
[
3.223360591234472,
2.2472444605377184,
2.659700416314205
],
[
2.395... | [
[
4.790081881787754,
0,
2.6597004163142044
],
[
1.6566393006811901,
4.494488921075437,
2.6597004163142044
],
[
0,
0,
5.64328504
]
] | [
41,
30,
30,
30,
31,
31,
31
] | [
1,
1,
1
] | -0.18793 | 0 | 0 | 166 | 166 | [
"Ga",
"Nb",
"Zn"
] |
mp-1205473 | mp-1205473 | Zr5AgPb3 | # generated using pymatgen
data_Zr5AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88253032
_cell_length_b 8.88253032
_cell_length_c 5.99734700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000239
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88253032
_cell_length_b 8.88253032
_cell_length_c 5.99734700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.997347000000001,
2.5641655739151274,
4.441265266959988
],
[
5.997347000000002,
5.128331147830255,
2.1391997238639068e-7
],
[
2.998673500000002,
5.128331147830255,
2.1391997238639068e-7
],
[
2.998673500000001,
2.5641655739151274,
4.441265266959987
],
... | [
[
5.997347,
0,
3.672315903462991e-16
],
[
2.945125216547254e-15,
7.692496721745381,
-4.441264839120041
],
[
0,
0,
8.88253032
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
47,
47,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.246745 | 0 | 0 | 193 | 193 | [
"Ag",
"Pb",
"Zr"
] |
mp-570831 | mp-570831 | U3NbSb5 | # generated using pymatgen
data_U3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15934572
_cell_length_b 9.15934572
_cell_length_c 6.11011600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999801
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15934572
_cell_length_b 9.15934572
_cell_length_c 6.11011600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.582587,
3.2238747011051036e-17,
5.62512973982652
],
[
1.527529000000003,
7.932226234625698,
-1.0454571553290117
],
[
1.5275290000000017,
4.871505351959262,
2.812564700715884
],
[
4.582587000000002,
4.871505351959261,
6.346780680889364
],
[
4.58... | [
[
6.110116,
0,
3.7413670009095143e-16
],
[
3.0369073074695125e-15,
7.932226234625698,
-4.5796731355024916
],
[
0,
0,
9.15934572
]
] | [
92,
92,
92,
92,
92,
92,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.420787 | 0 | 0 | 193 | 193 | [
"Nb",
"Sb",
"U"
] |
mp-1426 | mp-1426 | Sm2Fe17 | # generated using pymatgen
data_Sm2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43828244
_cell_length_b 6.43828244
_cell_length_c 6.43828281
_cell_angle_alpha 82.95100544
_cell_angle_beta 82.95100544
_cell_angle_gamma 82.95100664
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52814607
_cell_length_b 8.52814607
_cell_length_c 12.44489910
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.418365855995621,
2.167011868590186,
2.735821652982522
],
[
4.669666782697252,
4.1843227795243125,
5.282647976791276
],
[
0,
0,
3.219141405
],
[
0.3492067326548598,
3.1756673240572484,
6.833329514943449
],
[
3.1948095866915773,
3.41880286990... | [
[
6.389619173383155,
0,
0.790093409886899
],
[
0.6984134653097196,
6.351334648114497,
0.790093409886899
],
[
0,
0,
6.43828281
]
] | [
62,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.02285 | 0 | 0.02285 | 166 | 166 | [
"Fe",
"Sm"
] |
mp-5778 | mp-5778 | AlVFe2 | # generated using pymatgen
data_AlVFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03592792
_cell_length_b 4.03592792
_cell_length_c 4.03592792
_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_AlVFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70766400
_cell_length_b 5.70766400
_cell_length_c 5.70766400
_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
],
[
2.330144071041927,
1.6476606737753743,
4.035927919999999
],
[
3.4952161065628897,
2.471491010663062,
6.053891879999999
],
[
1.165072035520963,
0.8238303368876874,
2.0179639599999994
]
] | [
[
3.4952161065628897,
0,
2.0179639599999994
],
[
1.1650720355209625,
3.2953213475507495,
2.0179639599999994
],
[
0,
0,
4.03592792
]
] | [
13,
23,
26,
26
] | [
1,
1,
1
] | -0.428755 | 0 | 0 | 225 | 225 | [
"Al",
"V",
"Fe"
] |
mp-1103834 | mp-1103834 | Li(Mo3S4)2 | # generated using pymatgen
data_Li(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52044706
_cell_length_b 6.52044706
_cell_length_c 6.52044764
_cell_angle_alpha 92.02069997
_cell_angle_beta 92.02069997
_cell_angle_gamma 92.02069439
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38247043
_cell_length_b 9.38247043
_cell_length_c 10.88824271
_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
],
[
2.6055735033740404,
1.4096804977774036,
3.4472965285028137
],
[
1.279463102855531,
3.586186082359065,
2.4823997506324638
],
[
3.4914677564268297,
2.6553553073788048,
1.19113645942452
],
[
3.6726498559236234,
5.1023579447877365,
... | [
[
6.516392340956029,
0,
-0.22991459499614966
],
[
-0.23816898165836559,
6.51203844256514,
-0.22991459499614963
],
[
0,
0,
6.52044764
]
] | [
3,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.026978 | 0 | 0.037439 | 148 | 148 | [
"Li",
"Mo",
"S"
] |
mp-567657 | mp-567657 | K(CuSe)2 | # generated using pymatgen
data_K(CuSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41210312
_cell_length_b 7.41210312
_cell_length_c 7.41210312
_cell_angle_alpha 148.84019771
_cell_angle_beta 148.84019771
_cell_angle_gamma 44.64658015
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K(CuSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98151400
_cell_length_b 3.98151400
_cell_length_c 13.71321199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7685267439501469,
1.9118063079164982,
-1.0693627345368557
],
[
0.7351798150851665,
2.8677094618747474,
2.636688825480154
],
[
2.8018736728151263,
0.955903153958249,
2.636688825446135
],
[
0.5056324072558107,
0.5465968942711743,
1.8134275326462257
],
... | [
[
3.8352206016801063,
0,
-1.069362734570875
],
[
-0.29816711377981336,
3.8236126158329964,
-1.0693627345028363
],
[
0,
0,
7.41210312
]
] | [
19,
29,
29,
34,
34
] | [
1,
1,
1
] | -0.721171 | 0 | 0 | 139 | 139 | [
"K",
"Cu",
"Se"
] |
mp-29200 | mp-29200 | KNO2 | # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72633000
_cell_length_b 4.56160000
_cell_length_c 7.26702855
_cell_angle_alpha 70.49814296
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56160000
_cell_length_b 9.72633000
_cell_length_c 7.26702855
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.50185704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.596765378295914,
1.9868579162275022,
6.227525940750001
],
[
3.1778376217280724,
1.4382040844611834,
1.3643609407500006
],
[
-0.17075937824794185,
4.863266085149869,
3.4988040592500007
],
[
-0.7518316216800991,
5.4119199169161885,
8.361969059250002
],... | [
[
4.5616,
0,
2.7931744194952836e-16
],
[
-2.1355939999520275,
6.850124001377372,
4.3936053893736985e-16
],
[
0,
0,
9.72633
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.291108 | 2.5629 | 0.001603 | 14 | 14 | [
"K",
"N",
"O"
] |
mp-2971 | mp-2971 | U(CrC)4 | # generated using pymatgen
data_U(CrC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82324103
_cell_length_b 5.82324103
_cell_length_c 5.82324103
_cell_angle_alpha 93.85633740
_cell_angle_beta 93.85633740
_cell_angle_gamma 149.93870871
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U(CrC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95355400
_cell_length_b 7.95355400
_cell_length_c 3.02034800
_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
],
[
1.1880354646830675,
2.564549456000921,
1.398905237928244
],
[
3.1874849350127383,
3.0594625089133793,
5.599261660315301
],
[
2.2519330401869184,
4.5810670660807675,
3.26009852137451
],
[
2.123587359508887,
1.0429448988335326,
... | [
[
2.917013600574655,
0,
0.7832839123711255
],
[
1.458506799121151,
5.6240119649143,
0.3916419558724193
],
[
0,
0,
5.82324103
]
] | [
92,
24,
24,
24,
24,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.169459 | 0 | 0 | 87 | 87 | [
"C",
"Cr",
"U"
] |
mp-18815 | mp-18815 | KVO3 | # generated using pymatgen
data_KVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37268000
_cell_length_b 5.78657100
_cell_length_c 10.91278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37268000
_cell_length_b 5.78657100
_cell_length_c 10.91278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0.3099606545599997,
4.33992825,
9.764540867520001
],
[
0.3099606545599999,
1.44664275,
6.60463513248
],
[
5.06271934544,
1.44664275,
1.1482431324800004
],
[
5.06271934544,
4.33992825,
4.308148867520001
],
[
2.591383253679999,
4.33992825,
... | [
[
5.37268,
0,
3.289817682421501e-16
],
[
-3.5432528265944495e-16,
5.786571,
3.5432528265944495e-16
],
[
0,
0,
10.912784
]
] | [
19,
19,
19,
19,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.410865 | 3.0727 | 0 | 57 | 57 | [
"K",
"O",
"V"
] |
mp-684827 | mp-684827 | CsNbNi(OF2)2 | # generated using pymatgen
data_CsNbNi(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50244000
_cell_length_b 7.46336661
_cell_length_c 7.55989279
_cell_angle_alpha 59.91496979
_cell_angle_beta 59.60618118
_cell_angle_gamma 60.68120564
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CsNbNi(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48895337
_cell_length_b 10.72978417
_cell_length_c 7.46336661
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.46640386
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.324626327233969,
3.8435996484818036,
-3.612384178301801
],
[
-0.02685791688592364,
2.2795402178303394,
3.7625944671828515
],
[
2.0134614624621308,
2.9694635153528175,
0.10242435289673
],
[
1.1148210006268926,
6.123090752712035,
-1.9162162498762638
],... | [
[
6.507374280129913,
0,
-3.6545753698024335
],
[
-2.1983334188888612,
6.139200013547584,
-3.6775820806104993
],
[
0,
0,
7.50243957928251
]
] | [
55,
55,
41,
41,
28,
28,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.882407 | 3.0565 | 0 | 5 | 5 | [
"Cs",
"F",
"Nb",
"Ni",
"O"
] |
mp-15661 | mp-15661 | Sc4C3 | # generated using pymatgen
data_Sc4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25822866
_cell_length_b 6.25822866
_cell_length_c 6.25822866
_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_Sc4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22638000
_cell_length_b 7.22638000
_cell_length_c 7.22638000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.765869744594838,
3.058576116508899,
-1.8804558594238485
],
[
-0.5815822061494242,
5.109822303412309,
3.3347346909441256
],
[
0.29079110307471084,
4.606157338609565,
0.205620360807377
],
[
-1.4750786415201271,
2.5549111517061545,
1.469215137672345
],
... | [
[
5.900314566080507,
0,
-2.0860762209249013
],
[
-2.9501572830402543,
5.109822303412309,
-2.0860762195375497
],
[
0,
0,
6.25822866
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.485502 | 0.4656 | 0 | 220 | 220 | [
"Sc",
"C"
] |
mp-997394 | mp-997394 | NbAgF6 | # generated using pymatgen
data_NbAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12161000
_cell_length_b 5.12161000
_cell_length_c 9.62908000
_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_NbAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12161000
_cell_length_b 5.12161000
_cell_length_c 9.62908000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.81454
],
[
0,
0,
0
],
[
2.560805,
2.560805,
2.4072700000000005
],
[
2.560805,
2.560805,
7.2218100000000005
],
[
0.9866423152299999,
4.13496768477,
3.4583803728
],
[
4.13496768477,
0.9866423152300001,
3.4583803728
... | [
[
5.12161,
0,
3.136081646490538e-16
],
[
-3.136081646490538e-16,
5.12161,
3.136081646490538e-16
],
[
0,
0,
9.62908
]
] | [
41,
41,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.880987 | 2.864 | 0 | 132 | 132 | [
"Ag",
"F",
"Nb"
] |
mp-552089 | mp-552089 | Sr2Cu3O5 | # generated using pymatgen
data_Sr2Cu3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99031638
_cell_length_b 9.99031638
_cell_length_c 3.51031600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.22588654
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2Cu3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94489400
_cell_length_b 19.58733001
_cell_length_c 3.51031600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7551580000000004,
2.3241350502944007,
1.549562816206589
],
[
1.7551580000000002,
1.5431068717236378,
7.661889907934295
],
[
3.510316,
0.7697706373357682,
3.822092938410138
],
[
4.981113729620545e-16,
3.0974712846822694,
5.389359785730744
],
[
0... | [
[
3.510316,
0,
2.14944862669787e-16
],
[
6.218999326576215e-16,
3.8672419220180383,
-0.7788636558591133
],
[
0,
0,
9.990316379999998
]
] | [
38,
38,
29,
29,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.840625 | 0 | 0.010184 | 65 | 65 | [
"Cu",
"O",
"Sr"
] |
mp-1174134 | mp-1174134 | Li5Mn2CoO8 | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13512403
_cell_length_b 5.13479095
_cell_length_c 5.71408501
_cell_angle_alpha 90.00174946
_cell_angle_beta 89.99503550
_cell_angle_gamma 111.53940944
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13479095
_cell_length_b 5.71408501
_cell_length_c 5.13512403
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.53940944
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.511043988981687,
2.3884910290204657,
0.030025583110515293
],
[
0.942657546323126,
2.388256979836442,
1.4287437237136889
],
[
3.509060165955852,
2.388018154138458,
2.8276129346574606
],
[
0.942657546323126,
2.388256979836442,
4.285780514628678
],
[
... | [
[
5.13479094760638,
0,
0.00015678487055027193
],
[
1.885315092646252,
4.776513959672884,
0.00044494242737772824
],
[
0,
0,
5.71408501
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.024605 | 0.9724 | 0.048461 | 10 | 10 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-753139 | mp-753139 | Li6CuF8 | # generated using pymatgen
data_Li6CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86660475
_cell_length_b 5.86660475
_cell_length_c 5.86660475
_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_Li6CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29663200
_cell_length_b 8.29663200
_cell_length_c 8.29663200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.233857289552047,
4.790062720029357,
7.333255937500001
],
[
2.5403143737312277,
8.089153293548757e-17,
1.4666511875000003
],
[
5.719895147925822e-17,
1.6178306587097514e-16,
2.933302375
],
[
3.3870858316416372,
2.3950313600146784,
2.9333023750000002
]... | [
[
5.080628747462455,
0,
2.9333023750000002
],
[
1.6935429158208186,
4.790062720029357,
2.9333023750000002
],
[
0,
0,
5.86660475
]
] | [
3,
3,
3,
3,
3,
3,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.858897 | 0 | 0.036447 | 225 | 225 | [
"Cu",
"F",
"Li"
] |
mp-1246677 | mp-1246677 | YMgMnS4 | # generated using pymatgen
data_YMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77808370
_cell_length_b 7.57930602
_cell_length_c 7.57577201
_cell_angle_alpha 60.09598937
_cell_angle_beta 59.10929296
_cell_angle_gamma 59.13601525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58853106
_cell_length_b 7.77808370
_cell_length_c 10.56405749
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7863834625422177,
0.0009886447836887067,
3.68327062906275
],
[
5.726640642782483,
2.71621462935901,
1.6890109239352902
],
[
3.8635266760951197,
4.074732068660319,
-2.0660354387877264
],
[
0.01855293525953994,
1.3568823729282855,
5.654651402328973
],
... | [
[
7.572383752486687,
0,
-0.21328164834293714
],
[
-3.6904694994996747,
5.432114196094647,
-3.7768891672048115
],
[
0,
0,
7.57930602
]
] | [
39,
39,
12,
12,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.553391 | 0 | 0.075967 | 74 | 74 | [
"Mg",
"Mn",
"S",
"Y"
] |
mp-3792 | mp-3792 | YAlO3 | # generated using pymatgen
data_YAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22651600
_cell_length_b 5.38720600
_cell_length_c 7.45329900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22651600
_cell_length_b 5.38720600
_cell_length_c 7.45329900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0.06713982453599969,
5.095337953332,
5.589974250000001
],
[
2.680397824536,
2.9854710466679997,
1.8633247500000005
],
[
2.546118175464,
2.401734953332,
5.589974250000001
],
[
5.159376175464,
0.291868046668,
1.8633247500000005
],
[
-1.649356146061... | [
[
5.226516,
0,
3.200318045046214e-16
],
[
-3.298712292123708e-16,
5.387206,
3.298712292123708e-16
],
[
0,
0,
7.453299
]
] | [
39,
39,
39,
39,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.720762 | 5.54 | 0.018836 | 62 | 62 | [
"Y",
"Al",
"O"
] |
mp-11419 | mp-11419 | ThGa2 | # generated using pymatgen
data_ThGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28119421
_cell_length_b 4.28119421
_cell_length_c 4.24432900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000318
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28119421
_cell_length_b 4.28119421
_cell_length_c 4.24432900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.1221645000000007,
2.471748550392372,
1.3718567844154273e-7
],
[
2.1221645000000002,
1.2358742751961855,
2.1405971735928397
]
] | [
[
4.244329,
0,
2.598901962189143e-16
],
[
1.4194888697475445e-15,
3.7076228255885577,
-2.140596899221482
],
[
0,
0,
4.28119421
]
] | [
90,
31,
31
] | [
1,
1,
1
] | -0.638181 | 0 | 0.000454 | 191 | 191 | [
"Ga",
"Th"
] |
mp-1215458 | mp-1215458 | YbScAl4 | # generated using pymatgen
data_YbScAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49655314
_cell_length_b 5.49655314
_cell_length_c 5.49655314
_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_YbScAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77330000
_cell_length_b 7.77330000
_cell_length_c 7.77330000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.7601546524911225,
3.3659376342731666,
8.24482971
],
[
3.173436434994081,
3.924571083641369,
5.496553139999999
],
[
2.3811880289978085,
1.6837542025845804,
4.124338648598999
],
[
2.3811880289978085,
1.6837542025845809,
6.868... | [
[
4.7601546524911225,
0,
2.74827657
],
[
1.586718217497041,
4.487916845697555,
2.74827657
],
[
0,
0,
5.496553139999999
]
] | [
70,
21,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.378428 | 0 | 0.036794 | 216 | 216 | [
"Al",
"Sc",
"Yb"
] |
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