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-1077866 | mp-1077866 | BaZnBO3F | # generated using pymatgen
data_BaZnBO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12723855
_cell_length_b 5.12723855
_cell_length_c 4.36380300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000716
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaZnBO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12723855
_cell_length_b 5.12723855
_cell_length_c 4.36380300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1819015,
0,
1.3360293440149042e-16
],
[
4.363803000000001,
2.9602123434657996,
3.6992465069143575e-7
],
[
4.363803000000001,
1.4801061717329005,
2.5636194599623248
],
[
4.363803000000001,
2.7331270540676798,
3.162263171548431
],
[
4.36380300000... | [
[
4.363803,
0,
2.6720586880298085e-16
],
[
1.7000064480555528e-15,
4.440318515198699,
-2.5636187201130234
],
[
0,
0,
5.12723855
]
] | [
56,
30,
5,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.932087 | 3.672 | 0.020341 | 174 | 174 | [
"B",
"Ba",
"F",
"O",
"Zn"
] |
mp-1215455 | mp-1215455 | Zr2As3Se | # generated using pymatgen
data_Zr2As3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82951500
_cell_length_b 3.82951500
_cell_length_c 8.14318700
_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_Zr2As3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82951500
_cell_length_b 3.82951500
_cell_length_c 8.14318700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9147574999999997,
1.9147575,
5.997839955288999
],
[
0,
0,
2.156861511129
],
[
1.9147575,
0,
8.141973665137
],
[
-1.172450821759194e-16,
1.9147575,
8.141973665137
],
[
1.9147574999999997,
1.9147575,
3.071113401993
],
[
0,
0,
... | [
[
3.829515,
0,
2.344901643518388e-16
],
[
-2.344901643518388e-16,
3.829515,
2.344901643518388e-16
],
[
0,
0,
8.143187
]
] | [
40,
40,
33,
33,
33,
34
] | [
1,
1,
1
] | -1.014507 | 0 | 0.025038 | 99 | 99 | [
"As",
"Se",
"Zr"
] |
mp-754369 | mp-754369 | Na4MgO3 | # generated using pymatgen
data_Na4MgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33277671
_cell_length_b 6.33277671
_cell_length_c 8.11418985
_cell_angle_alpha 70.29970501
_cell_angle_beta 70.29970501
_cell_angle_gamma 55.94072811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na4MgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18609401
_cell_length_b 5.94033200
_cell_length_c 8.11418985
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.43806743
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2944547766924528,
3.0622146241865873,
5.543311235867839
],
[
-1.2944547766924521,
3.062214624186588,
1.4862163108678392
],
[
2.0901266065543616,
3.9291172352471238,
2.743116897725904
],
[
5.053600824246946,
1.2212485105222477,
7.0567093686587805
],
... | [
[
5.940332003388803,
0,
3.6374042869113406e-16
],
[
-2.9701660016944014,
5.169612212034777,
-2.1347796978325464
],
[
0,
0,
8.11418985
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
12,
12,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.772127 | 1.4981 | 0.070097 | 9 | 9 | [
"Mg",
"Na",
"O"
] |
mp-8357 | mp-8357 | UTe3 | # generated using pymatgen
data_UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22747800
_cell_length_b 6.03251200
_cell_length_c 10.57601405
_cell_angle_alpha 82.88452213
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03251200
_cell_length_b 4.22747800
_cell_length_c 10.57601405
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.11547787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.1706084999999997,
1.6818174171065123,
6.710196994339225
],
[
1.0568694999999997,
4.30423526411942,
3.118572565730055
],
[
3.1706084999999997,
2.6451648472015648,
1.5287476164019942
],
[
1.0568694999999997,
3.3408878340243673,
8.300021943667286
],
[... | [
[
4.227478,
0,
2.588583700582927e-16
],
[
-3.6654001277953847e-16,
5.9860526812259325,
-0.7472444899307197
],
[
0,
0,
10.57601405
]
] | [
92,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.763098 | 0 | 0.079582 | 11 | 11 | [
"Te",
"U"
] |
mp-1227606 | mp-1227606 | BaSrYTlCu2O7 | # generated using pymatgen
data_BaSrYTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85118500
_cell_length_b 3.87001300
_cell_length_c 12.49511535
_cell_angle_alpha 89.83573505
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BaSrYTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87001300
_cell_length_b 3.85118500
_cell_length_c 12.49511535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.16426495
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9255924999999998,
1.874905232732964,
9.930082986956851
],
[
1.9255924999999998,
1.8722349347372373,
2.6321157843893066
],
[
1.9255924999999998,
1.9261749542509183,
6.199201027422247
],
[
-2.173408373420018e-16,
3.5494452358561337,
0.10836277680438022
... | [
[
3.851185,
0,
2.35817069158715e-16
],
[
-2.369689777707533e-16,
3.869997095256205,
0.011095173614575501
],
[
0,
0,
12.49511535
]
] | [
56,
38,
39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.226388 | 0 | 0.014208 | 6 | 6 | [
"Ba",
"Cu",
"O",
"Sr",
"Tl",
"Y"
] |
mp-978850 | mp-978850 | Sm2ReC2 | # generated using pymatgen
data_Sm2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27804600
_cell_length_b 6.66977300
_cell_length_c 10.06624300
_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_Sm2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27804600
_cell_length_b 6.66977300
_cell_length_c 10.06624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9585345,
3.153762144412,
7.902816120683001
],
[
1.3195115,
0.181124355588,
2.8696946206829996
],
[
3.9585344999999994,
6.488648644412001,
7.196548379317
],
[
1.3195114999999997,
3.5160108555879996,
2.1634268793170004
],
[
3.9585344999999994,
... | [
[
5.278046,
0,
3.2318710698262455e-16
],
[
-4.08405807774472e-16,
6.669773,
4.08405807774472e-16
],
[
0,
0,
10.066243
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.324381 | 0 | 0 | 62 | 62 | [
"C",
"Re",
"Sm"
] |
mp-12574 | mp-12574 | Dy2C | # generated using pymatgen
data_Dy2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49340870
_cell_length_b 6.49340870
_cell_length_c 6.49340835
_cell_angle_alpha 32.12275833
_cell_angle_beta 32.12275833
_cell_angle_gamma 32.12276405
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_Dy2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59302364
_cell_length_b 3.59302364
_cell_length_c 18.45940793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3107352149385672,
0.7986024878026916,
1.9407436499927515
],
[
3.725324319155132,
2.2697591666434276,
6.540805760276399
],
[
0,
0,
0
]
] | [
[
3.452772811557903,
0,
0.9940705301345744
],
[
1.583286722535796,
3.068361654446119,
0.9940705301345744
],
[
0,
0,
6.49340835
]
] | [
66,
66,
6
] | [
1,
1,
1
] | -0.275856 | 0 | 0 | 166 | 166 | [
"Dy",
"C"
] |
mp-861620 | mp-861620 | LaZn4 | # generated using pymatgen
data_LaZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06318613
_cell_length_b 6.06318613
_cell_length_c 6.08367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.53863524
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28734200
_cell_length_b 10.36910000
_cell_length_c 6.08367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6922539637876115,
1.4376234570988018,
1.5209190000000004
],
[
-0.4323615104187345,
3.9385992512331676,
4.562757
],
[
-1.4816561966546882,
4.574842951428006,
1.5209190000000004
],
[
4.741548650023565,
0.8013797569039633,
4.562757
],
[
0.65512997... | [
[
6.06318613,
0,
3.7126307433695637e-16
],
[
-2.803293676631123,
5.376222708331969,
3.7126307433695637e-16
],
[
0,
0,
6.083676
]
] | [
57,
57,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.341718 | 0 | 0 | 63 | 63 | [
"La",
"Zn"
] |
mp-1640189 | mp-1640189 | CaLaCrMoO6 | # generated using pymatgen
data_CaLaCrMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53765342
_cell_length_b 5.73901742
_cell_length_c 7.85196890
_cell_angle_alpha 89.95501000
_cell_angle_beta 90.17259486
_cell_angle_gamma 89.78610851
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaCrMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53765342
_cell_length_b 5.73901742
_cell_length_c 9.59463697
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.07835369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7017318856664887,
2.5944014870414516,
5.888597163629401
],
[
5.454970137764668,
0.2777549415680246,
1.9525052158836835
],
[
0.09680562493760948,
5.498954432968823,
5.893999264176014
],
[
2.8503664476475254,
3.107075656225194,
1.9583725055329553
],
... | [
[
5.537628295009945,
0,
-0.016681317182418127
],
[
0.021438009948822098,
5.738975609901744,
0.00450641163078479
],
[
0,
0,
7.8519689
]
] | [
20,
20,
57,
57,
24,
24,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.89399 | 1.3528 | 0.014011 | 7 | 7 | [
"Ca",
"Cr",
"La",
"Mo",
"O"
] |
mp-557692 | mp-557692 | Ba3Tl2Cl2O5 | # generated using pymatgen
data_Ba3Tl2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.32112850
_cell_length_b 13.32112850
_cell_length_c 13.32112850
_cell_angle_alpha 160.92209514
_cell_angle_beta 160.92209514
_cell_angle_gamma 27.10789112
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba3Tl2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41510400
_cell_length_b 4.41510400
_cell_length_c 25.90026199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.6853590002329232,
0.7049932786097626,
4.078508548220609
],
[
3.5457483533018936,
3.647327540558921,
7.77929472909036
],
[
0,
0,
0
],
[
1.7577966255966255,
1.808154275040353,
10.460486491156733
],
[
2.4733107279381916,
2.544166544128331,
... | [
[
4.354057090894541,
0,
-0.7316626113844799
],
[
-0.12294973735972359,
4.352320819168685,
-0.731662611304553
],
[
0,
0,
13.321128500000002
]
] | [
56,
56,
56,
81,
81,
17,
17,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.199387 | 0 | 0.023147 | 139 | 139 | [
"Ba",
"Cl",
"O",
"Tl"
] |
mp-1206843 | mp-1206843 | LuHSe | # generated using pymatgen
data_LuHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75708024
_cell_length_b 3.75708024
_cell_length_c 3.84103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75708024
_cell_length_b 3.75708024
_cell_length_c 3.84103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.8785400004607373,
1.0845756669708528,
3.841030000000001
],
[
8.989845870630038e-18,
2.169151333941706,
1.9205150000000004
]
] | [
[
3.757080000921474,
0,
1.064294144339796e-15
],
[
-1.878540000460737,
3.2537270009125585,
2.300548145027885e-16
],
[
0,
0,
3.84103
]
] | [
71,
1,
34
] | [
1,
1,
1
] | -1.595331 | 1.5207 | 0 | 187 | 187 | [
"H",
"Lu",
"Se"
] |
mp-1226554 | mp-1226554 | CeU2O6 | # generated using pymatgen
data_CeU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61975283
_cell_length_b 8.61975283
_cell_length_c 8.61975283
_cell_angle_alpha 154.31356426
_cell_angle_beta 154.31356426
_cell_angle_gamma 36.64400468
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83206600
_cell_length_b 3.83206600
_cell_length_c 16.36554600
_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
],
[
1.1822820645312717,
1.2454187809759796,
5.185725345896278
],
[
2.3597115977452248,
2.485725893747588,
1.7304136899363651
],
[
1.3614638677611504,
3.4020278652555507,
5.9716525346401
],
[
2.7535960331223857,
0.9327861686808917,
... | [
[
3.736195235106522,
0,
-0.8518068970176428
],
[
-0.1942015728300254,
3.731144674723567,
-0.851806897149713
],
[
0,
0,
8.61975283
]
] | [
58,
92,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.852337 | 0 | 0.007867 | 139 | 139 | [
"Ce",
"O",
"U"
] |
mp-1216669 | mp-1216669 | Tl2Co3NiSe4 | # generated using pymatgen
data_Tl2Co3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84612500
_cell_length_b 3.84612500
_cell_length_c 13.81387100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tl2Co3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84612500
_cell_length_b 3.84612500
_cell_length_c 13.81387100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9230625,
0,
10.363552812588
],
[
-1.1775361675926533e-16,
1.9230625,
3.4503181874120004
],
[
0,
0,
6.9069355
],
[
0,
0,
0
],
[
1.9230624999999997,
1.9230625,
6.9069355
],
[
1.9230624999999997,
1.9230625,
2.35507233518530... | [
[
3.846125,
0,
2.3550723351853067e-16
],
[
-2.3550723351853067e-16,
3.846125,
2.3550723351853067e-16
],
[
0,
0,
13.813871
]
] | [
81,
81,
27,
27,
27,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.423098 | 0 | 0.042336 | 115 | 115 | [
"Co",
"Ni",
"Se",
"Tl"
] |
mp-1215581 | mp-1215581 | Zr3HC2 | # generated using pymatgen
data_Zr3HC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35958032
_cell_length_b 3.35958032
_cell_length_c 8.02384600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3HC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35958032
_cell_length_b 3.35958032
_cell_length_c 8.02384600
_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,
4.011923
],
[
1.679789998011673,
0.9698273322327503,
6.594919385090002
],
[
-1.1605375918053198e-15,
1.9396546644655008,
1.428926614910001
],
[
0,
0,
0
],
[
1.679789998011673,
0.9698273322327503,
2.6030720477820006
],
[
-1.1... | [
[
3.359579996023347,
0,
9.516915573615159e-16
],
[
-1.6797899980116742,
2.909481996698251,
2.0571496426832203e-16
],
[
0,
0,
8.023846
]
] | [
40,
40,
40,
1,
6,
6
] | [
1,
1,
1
] | -0.733544 | 0 | 0.026335 | 164 | 164 | [
"C",
"H",
"Zr"
] |
mp-10092 | mp-10092 | KCu4Se3 | # generated using pymatgen
data_KCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00783100
_cell_length_b 4.00783100
_cell_length_c 9.86775200
_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_KCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00783100
_cell_length_b 4.00783100
_cell_length_c 9.86775200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0039155,
2.0039155,
4.933876
],
[
2.0039155,
0,
1.5985166174880001
],
[
-1.2270443514183842e-16,
2.0039155,
8.269235382511999
],
[
2.0039155,
0,
8.269235382511999
],
[
-1.2270443514183842e-16,
2.0039155,
1.5985166174880001
],
[
... | [
[
4.007831,
0,
2.4540887028367683e-16
],
[
-2.4540887028367683e-16,
4.007831,
2.4540887028367683e-16
],
[
0,
0,
9.867752
]
] | [
19,
29,
29,
29,
29,
34,
34,
34
] | [
1,
1,
1
] | -0.536759 | 0 | 0.014589 | 123 | 123 | [
"K",
"Cu",
"Se"
] |
mp-867186 | mp-867186 | CeZn2Ag | # generated using pymatgen
data_CeZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85216108
_cell_length_b 4.85216108
_cell_length_c 4.85216108
_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_CeZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86199201
_cell_length_b 6.86199201
_cell_length_c 6.86199201
_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
],
[
4.202094758534138,
2.9713296989479376,
7.278241619999999
],
[
1.4006982528447125,
0.9904432329826454,
2.4260805399999996
],
[
2.8013965056894254,
1.980886465965292,
4.85216108
]
] | [
[
4.202094758534138,
0,
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],
[
1.400698252844712,
3.961772931930583,
2.4260805399999996
],
[
0,
0,
4.85216108
]
] | [
58,
30,
30,
47
] | [
1,
1,
1
] | -0.219691 | 0 | 0.0282 | 225 | 225 | [
"Ce",
"Zn",
"Ag"
] |
mp-1102863 | mp-1102863 | DyCoGe | # generated using pymatgen
data_DyCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26428900
_cell_length_b 6.96740000
_cell_length_c 7.03059300
_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_DyCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26428900
_cell_length_b 6.96740000
_cell_length_c 7.03059300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0660722499999995,
6.845024586399999,
5.674729078764
],
[
1.0660722499999997,
3.3613245863999994,
4.8711604212360005
],
[
3.19821675,
0.1223754136,
1.3558639212360002
],
[
3.19821675,
3.6060754136,
2.159432578764
],
[
1.06607225,
1.025057822... | [
[
4.264289,
0,
2.6111239372446337e-16
],
[
-4.266302054189634e-16,
6.9674,
4.266302054189634e-16
],
[
0,
0,
7.030593
]
] | [
66,
66,
66,
66,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.660837 | 0 | 0 | 62 | 62 | [
"Co",
"Dy",
"Ge"
] |
mp-4236 | mp-4236 | BaZnO2 | # generated using pymatgen
data_BaZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97230042
_cell_length_b 5.97230042
_cell_length_c 6.82699600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000461
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97230042
_cell_length_b 5.97230042
_cell_length_c 6.82699600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0333303328160162,
1.7897808037222631,
1.1378349423320009
],
[
-1.9528196691086583,
3.3823831991625495,
5.6891610576680005
],
[
3.9056393382173167,
1.9106695777558668e-16,
3.413498000000001
],
[
0.5020016768235571,
5.172164002884813,
1.35381088048718e-1... | [
[
5.97230000384935,
0,
1.6918148990115836e-15
],
[
-2.986150001924675,
5.172164002884813,
3.656979296449697e-16
],
[
0,
0,
6.826996
]
] | [
56,
56,
56,
30,
30,
30,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.365423 | 2.2892 | 0 | 152 | 152 | [
"Ba",
"Zn",
"O"
] |
mp-1189804 | mp-1189804 | Tl4PbSe3 | # generated using pymatgen
data_Tl4PbSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54865400
_cell_length_b 8.54865400
_cell_length_c 8.90910936
_cell_angle_alpha 118.67041518
_cell_angle_beta 118.67041518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl4PbSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54865400
_cell_length_b 8.54865400
_cell_length_c 13.08930401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7724731949036148,
0.0302257039509513,
0.6835261118143237
],
[
5.362150960911829,
2.194222918098806,
-1.7965361894242529
],
[
-1.7772082291883244,
5.772923362208588,
-0.5565062909650761
],
[
1.1685997105398078,
3.6089261480607324,
-0.5565057095778284
... | [
[
7.5005386343640765,
0,
-4.101390667338078
],
[
-2.2426940400998854,
7.157400888219561,
-4.101392590271054
],
[
0,
0,
8.909108398533563
]
] | [
81,
81,
81,
81,
81,
81,
81,
81,
82,
82,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.566037 | 0.1751 | 0.013605 | 140 | 140 | [
"Pb",
"Se",
"Tl"
] |
mp-1218688 | mp-1218688 | Sr2TiMnO6 | # generated using pymatgen
data_Sr2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93313800
_cell_length_b 8.70368428
_cell_length_c 7.80516800
_cell_angle_alpha 63.35970555
_cell_angle_beta 89.99921028
_cell_angle_gamma 89.99992737
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91786100
_cell_length_b 3.91786100
_cell_length_c 7.77969350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9665989000215818,
2.6347179405991703,
7.802972609411944
],
[
1.9666293474779,
6.123112930552206,
9.552880062050267
],
[
1.9666117911064225,
4.341772045737585,
4.400338599073107
],
[
1.9665734792993639,
0.8535724004343367,
2.6505465447396737
],
[
... | [
[
3.9331379997580163,
0,
0.00004362924932191412
],
[
0.00006875926337722306,
6.9765946352562835,
3.4996820996783997
],
[
0,
0,
8.703646678391873
]
] | [
38,
38,
38,
38,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.010009 | 0 | 0.018501 | 123 | 123 | [
"Mn",
"O",
"Sr",
"Ti"
] |
mp-5154 | mp-5154 | HoNiC2 | # generated using pymatgen
data_HoNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74957046
_cell_length_b 3.74957046
_cell_length_c 3.56541500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.02559194
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51175800
_cell_length_b 5.99008800
_cell_length_c 3.56541500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.565415,
0.004778713670410603,
3.7432259451986467
],
[
1.7827074999999997,
2.2078558121412835,
0.8182850042257466
],
[
1.7827075,
0.5360159872208528,
1.8959159234107137
],
[
1.7827075,
1.6336425502653156,
2.7226525969082034
]
] | [
[
3.565415,
0,
2.18318703369098e-16
],
[
-2.206725641217966e-16,
3.603856463356413,
-1.0351315018048755
],
[
0,
0,
3.74957046
]
] | [
67,
28,
6,
6
] | [
1,
1,
1
] | -0.341 | 0 | 0 | 38 | 38 | [
"C",
"Ho",
"Ni"
] |
mp-4624 | mp-4624 | TaBO4 | # generated using pymatgen
data_TaBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23162792
_cell_length_b 5.23162792
_cell_length_c 5.23162792
_cell_angle_alpha 106.20071809
_cell_angle_beta 106.20071809
_cell_angle_gamma 116.23115747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28229800
_cell_length_b 6.28229800
_cell_length_c 5.52677000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
3.0598979213902053,
1.0373905331140136,
1.1561733348564394
],
[
1.0959148779572594,
2.0747810662280273,
3.771987295112216
],
[
-0.8680681654756877,
3.112171599342041,
1.1561733353679917
],
[
1.9850404614786774,
2.06600059275575,
... | [
[
5.023880964823152,
0,
-1.4596406253993373
],
[
-2.8320512089086334,
4.1495621324560545,
-1.459640624376231
],
[
0,
0,
5.23162792
]
] | [
73,
73,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.145371 | 3.4454 | 0 | 141 | 141 | [
"B",
"O",
"Ta"
] |
mp-1184430 | mp-1184430 | Eu2Ti2O5 | # generated using pymatgen
data_Eu2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95651900
_cell_length_b 3.95651900
_cell_length_c 7.47278900
_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_Eu2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95651900
_cell_length_b 3.95651900
_cell_length_c 7.47278900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.7363945
],
[
1.9782594999999998,
1.9782595,
1.7653567277820001
],
[
1.9782594999999998,
1.9782595,
5.707432272218
],
[
1.9782595,
0,
1.677357164518
],
[
1.9782595,
0,
5.795431835482
],
[
1.9782... | [
[
3.956519,
0,
2.4226691645578433e-16
],
[
-2.4226691645578433e-16,
3.956519,
2.4226691645578433e-16
],
[
0,
0,
7.472789
]
] | [
63,
63,
22,
22,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.291863 | 0 | 0.04261 | 123 | 123 | [
"Eu",
"O",
"Ti"
] |
mp-557309 | mp-557309 | Na3LiWO5 | # generated using pymatgen
data_Na3LiWO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71891300
_cell_length_b 6.10872061
_cell_length_c 7.67428693
_cell_angle_alpha 76.51347443
_cell_angle_beta 71.50331424
_cell_angle_gamma 73.42931467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3LiWO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71891300
_cell_length_b 6.10872061
_cell_length_c 7.67428693
_cell_angle_alpha 76.51347443
_cell_angle_beta 71.50331424
_cell_angle_gamma 73.42931467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.876270623413478,
0.2806995769807711,
5.920504119401788
],
[
2.3578028334248127,
2.5801011854893923,
4.191256358844094
],
[
3.832290852900625,
4.309135177530349,
9.598066412636568
],
[
4.426186830464723,
3.2022730931191097,
6.7220101328688235
],
[
... | [
[
5.423485437523699,
0,
1.8143240092489976
],
[
1.3605042263658358,
5.7823742786085015,
1.4246555524639208
],
[
0,
0,
7.67428693
]
] | [
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11,
11,
11,
11,
3,
3,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.202609 | 3.8317 | 0 | 2 | 2 | [
"Li",
"Na",
"O",
"W"
] |
mp-1221645 | mp-1221645 | MnCdO2 | # generated using pymatgen
data_MnCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68353554
_cell_length_b 5.68874549
_cell_length_c 6.56278107
_cell_angle_alpha 90.00000712
_cell_angle_beta 90.00000000
_cell_angle_gamma 70.54732904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28139062
_cell_length_b 3.28139062
_cell_length_c 16.09204295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
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],
[
1.8945117795899815,
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],
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4.922086155962926
],
[
1.8945117795899815,
2.6820071590379917,
3.5346292705195453e-7
... | [
[
5.68353554,
0,
3.480161803450612e-16
],
[
-1.8945119808200372,
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7.069258537558929e-7
],
[
0,
0,
6.56278107
]
] | [
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48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.657062 | 0 | 0.014894 | 166 | 166 | [
"Cd",
"Mn",
"O"
] |
mp-762702 | mp-762702 | Li3Ti2(FeO4)2 | # generated using pymatgen
data_Li3Ti2(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05315167
_cell_length_b 5.99365211
_cell_length_c 5.93920637
_cell_angle_alpha 60.24484833
_cell_angle_beta 61.03383712
_cell_angle_gamma 91.05279900
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Ti2(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93920637
_cell_length_b 5.98868181
_cell_length_c 6.05315167
_cell_angle_alpha 60.08722248
_cell_angle_beta 61.03383712
_cell_angle_gamma 60.32813655
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.443779456461998,
2.148690132725353,
7.520496183072968
],
[
4.443779456461998,
2.148690132725353,
4.505940646185629
],
[
5.91800045472529,
4.297380265450706,
5.981027298420138
],
[
2.9695584581987076,
0,
0.016298457063782117
],
[
0,
0,
0... | [
[
5.939116916397415,
0,
0.032596914127564235
],
[
2.9484419965265816,
4.297380265450706,
2.950173304469016
],
[
0,
0,
6.029111073774678
]
] | [
3,
3,
3,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.555081 | 1.0143 | 0.072329 | 2 | 2 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-1227397 | mp-1227397 | BiPt2Pb | # generated using pymatgen
data_BiPt2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38026934
_cell_length_b 4.38004800
_cell_length_c 5.61063100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00168668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiPt2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38015867
_cell_length_b 4.38015867
_cell_length_c 5.61063100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.00012695948163388124,
2.528773905908162,
1.4026577500000001
],
[
-8.016649459690464e-12,
0.000030347911964049815,
2.80626930727
],
[
-8.016649459690464e-12,
0.000030347911964049815,
5.6096771927299995
],
[
2.190023665922287,
1.2644963318867881,
4.2079... | [
[
4.380048,
0,
2.682005881655883e-16
],
[
-2.190025002233146,
3.793488995660369,
2.6821420269768707e-16
],
[
0,
0,
5.610631
]
] | [
83,
78,
78,
82
] | [
1,
1,
1
] | -0.254212 | 0 | 0 | 187 | 187 | [
"Bi",
"Pb",
"Pt"
] |
mp-1188316 | mp-1188316 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77275004
_cell_length_b 7.77275004
_cell_length_c 6.01299600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000032
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77275004
_cell_length_b 7.77275004
_cell_length_c 6.01299600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.637174411232002,
5.552529068549616,
-1.844520189981067
],
[
4.637174411232002,
5.552529068549616,
1.844512479253373
],
[
4.637174411232001,
2.3577330719035974,
-0.000003873206954647098
],
[
1.6306764112320005,
1.1788699016512842,
5.730895247576292
],... | [
[
6.012996,
0,
3.6818981523429194e-16
],
[
2.5771623397300264e-15,
6.731398970200899,
-3.8863749824047757
],
[
0,
0,
7.77275004
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.581429 | 1.5025 | 0.060298 | 186 | 186 | [
"Bi",
"O"
] |
mp-1187040 | mp-1187040 | SmEuHg2 | # generated using pymatgen
data_SmEuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44079212
_cell_length_b 5.44079212
_cell_length_c 5.44079212
_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_SmEuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69444201
_cell_length_b 7.69444201
_cell_length_c 7.69444201
_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
],
[
3.1412427950867947,
2.2211940817592573,
5.440792120000001
],
[
4.711864192630192,
3.3317911226388857,
8.161188180000002
],
[
1.5706213975433974,
1.1105970408796286,
2.720396060000001
]
] | [
[
4.711864192630192,
0,
2.7203960600000006
],
[
1.5706213975433976,
4.4423881635185145,
2.7203960600000006
],
[
0,
0,
5.44079212
]
] | [
62,
63,
80,
80
] | [
1,
1,
1
] | -0.494874 | 0 | 0 | 225 | 225 | [
"Eu",
"Hg",
"Sm"
] |
mp-14323 | mp-14323 | Ba3Ho4O9 | # generated using pymatgen
data_Ba3Ho4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21345448
_cell_length_b 9.21345448
_cell_length_c 9.21345480
_cell_angle_alpha 38.83507079
_cell_angle_beta 38.83507079
_cell_angle_gamma 38.83507069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Ho4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12602206
_cell_length_b 6.12602206
_cell_length_c 25.52264229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.01335002421912319,
0.008347175514299657,
9.175582350905712
],
[
6.944945113265374,
4.34236484114867,
7.938371658444259
],
[
3.521415722585994,
2.2017844022435926,
8.437067221854992
],
[
4.777123818940422,
2.9869227437893073,
4.874770991085287
],
[
... | [
[
5.777579736344959,
0,
2.036595051808722
],
[
2.529840437347134,
5.1942598097695445,
2.036595051808722
],
[
0,
0,
9.2134548
]
] | [
56,
56,
56,
67,
67,
67,
67,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.582713 | 3.3859 | 0.006857 | 146 | 146 | [
"Ba",
"Ho",
"O"
] |
mp-1068639 | mp-1068639 | SmSi3Ir | # generated using pymatgen
data_SmSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76199113
_cell_length_b 5.76199113
_cell_length_c 5.76199113
_cell_angle_alpha 136.87447754
_cell_angle_beta 136.87447754
_cell_angle_gamma 62.63123772
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23529600
_cell_length_b 4.23529600
_cell_length_c 9.84513599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3167535343376646,
3.882344430239219,
2.6311054961889386
],
[
1.3769542580314222,
1.6117600053842993,
3.48440425791477
],
[
0.570418381301615,
2.9729753933734977,
1.4434526242960422
],
[
2.847421173036121,
1.027692796125904,
1.443452624462361
],
[
... | [
[
3.938891128959896,
0,
-1.55655673386052
],
[
-0.6151144545091166,
3.890565194495187,
-1.5565567341931585
],
[
0,
0,
5.76199113
]
] | [
62,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.809208 | 0 | 0 | 107 | 107 | [
"Ir",
"Si",
"Sm"
] |
mp-567574 | mp-567574 | DyAgGe | # generated using pymatgen
data_DyAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16878308
_cell_length_b 7.16878308
_cell_length_c 4.22855100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999154
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16878308
_cell_length_b 7.16878308
_cell_length_c 4.22855100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.228551,
1.48225389592403e-16,
4.181013511833
],
[
9.906362423191137e-16,
2.5874845672659963,
1.4938844020288589
],
[
4.228551000000002,
3.6208642234868,
5.078275789445343
],
[
2.1142755000000006,
1.5513608208796807,
6.273104339744234
],
[
2.114... | [
[
4.228551,
0,
2.58924072359067e-16
],
[
2.3769089852297135e-15,
6.2083487907527966,
-3.584392456692797
],
[
0,
0,
7.16878308
]
] | [
66,
66,
66,
47,
47,
47,
32,
32,
32
] | [
1,
1,
1
] | -0.654889 | 0 | 0 | 189 | 189 | [
"Dy",
"Ag",
"Ge"
] |
mp-760084 | mp-760084 | Cu8O7 | # generated using pymatgen
data_Cu8O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45324548
_cell_length_b 6.45324548
_cell_length_c 5.89984416
_cell_angle_alpha 63.51024291
_cell_angle_beta 63.51024291
_cell_angle_gamma 54.24550176
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cu8O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48718800
_cell_length_b 5.88404800
_cell_length_c 5.89984416
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.07599029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.214577455828069,
0.040537654147617765,
3.726962359710523
],
[
1.261095364948601,
4.959822828945062,
2.4619852767789907
],
[
3.8504556396047254,
5.101275756629432,
-2.1180719300273756
],
[
1.2682424514480328,
5.101275756629431,
-0.7953925811265071
],
... | [
[
5.236990111295497,
0,
-2.6825278030406667
],
[
-1.3479528436488486,
5.105498003478308,
-2.6315536057743714
],
[
0,
0,
6.45324548
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.831539 | 0 | 0.051596 | 8 | 8 | [
"Cu",
"O"
] |
mp-639160 | mp-639160 | Gd2InGe2 | # generated using pymatgen
data_Gd2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47264200
_cell_length_b 7.47264200
_cell_length_c 4.28097200
_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_Gd2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47264200
_cell_length_b 7.47264200
_cell_length_c 4.28097200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1404860000000006,
1.33173689403,
2.40458410597
],
[
2.1404859999999997,
5.06805789403,
1.3317368940300005
],
[
2.140486,
6.14090510597,
5.068057894030001
],
[
2.140486,
2.4045841059699997,
6.140905105970001
],
[
-2.2878367766185184e-16,
3.7... | [
[
4.280972,
0,
2.6213393285197215e-16
],
[
-4.575673553237038e-16,
7.472642,
4.575673553237038e-16
],
[
0,
0,
7.472642
]
] | [
64,
64,
64,
64,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.722832 | 0 | 0 | 127 | 127 | [
"Gd",
"Ge",
"In"
] |
mp-557564 | mp-557564 | CeNbO4 | # generated using pymatgen
data_CeNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91981653
_cell_length_b 6.91981653
_cell_length_c 6.91981653
_cell_angle_alpha 134.08117182
_cell_angle_beta 134.08117182
_cell_angle_gamma 66.96125278
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39855000
_cell_length_b 5.39855000
_cell_length_c 11.54325600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.505132077131482,
1.2225435834724965,
1.3540473675321194
],
[
0,
0,
0
],
[
0.5736273788255586,
3.667630750417489,
1.3540473674182494
],
[
2.0393797279785195,
2.445087166944993,
-2.1058608975248156
],
[
2.9098265973232538,
0.01291495041580399... | [
[
4.970884426284443,
0,
-2.1058608974109445
],
[
-0.892124970327403,
4.890174333889985,
-2.1058608976386863
],
[
0,
0,
6.919816529999999
]
] | [
58,
58,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.472109 | 0 | 0.001657 | 88 | 88 | [
"Ce",
"Nb",
"O"
] |
mp-1281596 | mp-1281596 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31012356
_cell_length_b 5.38601273
_cell_length_c 9.23027741
_cell_angle_alpha 106.36325924
_cell_angle_beta 105.61530559
_cell_angle_gamma 60.75216031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15546004
_cell_length_b 5.38408906
_cell_length_c 5.40915039
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.05857740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.616273292589382,
2.255978736877304,
5.964045453317528
],
[
5.494722967438752,
3.426145352389839,
8.987383608803887
],
[
7.3273558925062305,
4.567497168103597,
12.05258814245757
],
[
1.7832926879214017,
1.114340252744494,
2.8989573455319784
],
[
... | [
[
5.114130590417949,
0,
1.4293636789209536
],
[
2.3082964013448524,
4.62368417823754,
1.5173811225846645
],
[
0,
0,
9.23027741
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.850535 | 2.2758 | 0.009808 | 9 | 9 | [
"F",
"O",
"V"
] |
mp-1114593 | mp-1114593 | Rb2NaNdCl6 | # generated using pymatgen
data_Rb2NaNdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76800215
_cell_length_b 7.76800215
_cell_length_c 7.76800215
_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_Rb2NaNdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98561399
_cell_length_b 10.98561399
_cell_length_c 10.98561399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.242429066184044,
1.5856367990285525,
3.884001074999998
],
[
6.727287198552135,
4.756910397085667,
11.652003225
],
[
4.48485813236809,
3.17127359805711,
7.768002149999999
],
[
0,
0,
0
],
[
3.35554394548901,
4.768365037321849,
5.811972600... | [
[
6.727287198552137,
0,
3.884001075000001
],
[
2.242429066184044,
6.342547196114224,
3.8840010750000005
],
[
0,
0,
7.768002149999998
]
] | [
37,
37,
11,
60,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.436713 | 5.0313 | 0.028014 | 225 | 225 | [
"Cl",
"Na",
"Nd",
"Rb"
] |
mp-1226692 | mp-1226692 | CeCo4Cu | # generated using pymatgen
data_CeCo4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92759213
_cell_length_b 4.92759213
_cell_length_c 4.03890900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCo4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92759213
_cell_length_b 4.92759213
_cell_length_c 4.03890900
_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
],
[
5.446036738263855e-16,
1.4224732965586437,
2.463796107950438
],
[
2.0194545,
0.0021038380056105613,
2.4637936012674593
],
[
2.019454500000001,
2.1326558921252152,
3.6938684890096662
],
[
2.019454500000001,
2.1326558921252152,
... | [
[
4.038909,
0,
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],
[
1.6338110214791564e-15,
4.2674198896759306,
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],
[
0,
0,
4.927592130000001
]
] | [
58,
27,
27,
27,
27,
29
] | [
1,
1,
1
] | -0.094028 | 0 | 0.035781 | 187 | 187 | [
"Ce",
"Co",
"Cu"
] |
mp-753498 | mp-753498 | Li3V4(OF3)3 | # generated using pymatgen
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95624900
_cell_length_b 5.97361452
_cell_length_c 6.08676356
_cell_angle_alpha 99.09553969
_cell_angle_beta 99.68698386
_cell_angle_gamma 99.65221060
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95624900
_cell_length_b 5.97361452
_cell_length_c 6.08676356
_cell_angle_alpha 99.09553969
_cell_angle_beta 99.68698386
_cell_angle_gamma 99.65221060
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.0749742263791684,
5.733033094441565,
-0.9073404233001753
],
[
4.282548082323257,
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],
[
1.0075221580739482,
3.4261944935079836,
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],
[
3.4625178794368967,
2.339893429089442,
4.072065502086782
]... | [
[
5.871323134864075,
0,
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],
[
-1.1772604901923482,
5.77982657035516,
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],
[
0,
0,
6.08676356
]
] | [
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3,
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23,
23,
23,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.977397 | 1.8903 | 0.070528 | 1 | 1 | [
"F",
"Li",
"O",
"V"
] |
mp-1071818 | mp-1071818 | TmCo2B2C | # generated using pymatgen
data_TmCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75421289
_cell_length_b 5.75421289
_cell_length_c 5.75421289
_cell_angle_alpha 144.76219800
_cell_angle_beta 144.76219800
_cell_angle_gamma 50.68904526
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TmCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48342000
_cell_length_b 3.48342000
_cell_length_c 10.40074200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5788658296879899,
2.477314803772709,
1.8227298405868024
],
[
2.406299139611879,
0.8257716012575697,
1.8227298410461181
],
[
1.9228253561802164,
2.127607136812938,
0.3003700045481983
],
[
1.0623396131196525,
1.1754792682173405,
... | [
[
3.3200157945738242,
0,
-1.0543766037242241
],
[
-0.3348508252739549,
3.3030864050302786,
-1.0543766046428553
],
[
0,
0,
5.75421289
]
] | [
69,
27,
27,
5,
5,
6
] | [
1,
1,
1
] | -0.459922 | 0 | 0.027514 | 139 | 139 | [
"B",
"C",
"Co",
"Tm"
] |
mp-1211243 | mp-1211243 | KLuBeF6 | # generated using pymatgen
data_KLuBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73175400
_cell_length_b 6.39184146
_cell_length_c 7.00500763
_cell_angle_alpha 113.12277400
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KLuBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39184146
_cell_length_b 5.73175400
_cell_length_c 7.00500763
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.12277400
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2988155,
0.418174484264364,
1.24458833705395
],
[
1.4329384999999994,
5.4601814473666055,
3.250325910054903
],
[
4.2988155,
2.2957860307425433,
4.775910459205145
],
[
1.4329384999999997,
3.582569900888426,
-0.28099621209629266
],
[
4.2988155,
... | [
[
5.731754,
0,
3.5096870948000187e-16
],
[
-3.5994548879603623e-16,
5.87835593163097,
-2.5100933828911476
],
[
0,
0,
7.00500763
]
] | [
19,
19,
71,
71,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.906695 | 7.4759 | 0 | 11 | 11 | [
"Be",
"F",
"K",
"Lu"
] |
mp-1120768 | mp-1120768 | CsPbI3 | # generated using pymatgen
data_CsPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85338100
_cell_length_b 8.93053600
_cell_length_c 12.75775900
_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_CsPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85338100
_cell_length_b 8.93053600
_cell_length_c 12.75775900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.786290078782,
8.621878814768,
3.189439750000001
],
[
0.06709092121799999,
0.30865718523200003,
9.56831925
],
[
4.359599578782,
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],
[
4.493781421218,
4.156610814768,
3.1894397500000005
],
[
4.4266905,
0,
2.71056... | [
[
8.853381,
0,
5.421132351640997e-16
],
[
-5.468376163535103e-16,
8.930536,
5.468376163535103e-16
],
[
0,
0,
12.757759
]
] | [
55,
55,
55,
55,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.249918 | 1.6364 | 0.015823 | 62 | 62 | [
"Cs",
"I",
"Pb"
] |
mp-865003 | mp-865003 | Be2IrPd | # generated using pymatgen
data_Be2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97770475
_cell_length_b 3.97770475
_cell_length_c 3.97770475
_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_Be2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62532400
_cell_length_b 5.62532400
_cell_length_c 5.62532400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.148264454084677,
0.8119455820787453,
1.9888523750000007
],
[
3.444793362254029,
2.435836746236232,
5.966557124999999
],
[
2.296528908169353,
1.6238911641574885,
3.977704749999999
],
[
0,
0,
0
]
] | [
[
3.4447933622540297,
0,
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],
[
1.1482644540846758,
3.2477823283149756,
1.9888523749999993
],
[
0,
0,
3.977704749999999
]
] | [
4,
4,
77,
46
] | [
1,
1,
1
] | -0.601696 | 0 | 0 | 225 | 225 | [
"Be",
"Ir",
"Pd"
] |
mp-10996 | mp-10996 | Yb(MgSb)2 | # generated using pymatgen
data_Yb(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68340500
_cell_length_b 4.68340500
_cell_length_c 7.54904100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001419
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68340500
_cell_length_b 4.68340500
_cell_length_c 7.54904100
_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
],
[
2.3417019977474736,
1.3519826653955491,
4.7687291997
],
[
-1.8016478677642278e-15,
2.7039653307910982,
2.7803118003000002
],
[
2.3417019977474736,
1.3519826653955491,
1.825267525308001
],
[
-1.8016478677642278e-15,
2.703965330791... | [
[
4.683403995494948,
0,
1.3267003754938295e-15
],
[
-2.341701997747476,
4.055947996186647,
2.867758471180355e-16
],
[
0,
0,
7.549041
]
] | [
70,
12,
12,
51,
51
] | [
1,
1,
1
] | -0.788071 | 0.684 | 0 | 164 | 164 | [
"Yb",
"Mg",
"Sb"
] |
mp-34418 | mp-34418 | AgPF6 | # generated using pymatgen
data_AgPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84046725
_cell_length_b 5.84046725
_cell_length_c 5.84046725
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AgPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25966800
_cell_length_b 8.25966800
_cell_length_c 8.25966800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
3.3719953389806925,
2.3843607703226795,
5.84046725
],
[
0,
0,
0
],
[
5.405861535621643,
3.8225213499935875,
5.840467249999999
],
[
2.355062240660217,
3.822521349993588,
4.079087455810499
],
[
4.388928437301169,
0.9462001906517702,
4.07908... | [
[
5.05799300847104,
0,
2.9202336249999994
],
[
1.6859976694903456,
4.768721540645359,
2.9202336249999994
],
[
0,
0,
5.84046725
]
] | [
47,
15,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.538156 | 3.2363 | 0 | 225 | 225 | [
"Ag",
"P",
"F"
] |
mp-979910 | mp-979910 | VCuRh2 | # generated using pymatgen
data_VCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23129162
_cell_length_b 4.23129162
_cell_length_c 4.23129162
_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_VCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98395000
_cell_length_b 5.98395000
_cell_length_c 5.98395000
_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
],
[
2.4429373558268073,
1.7274175703190706,
4.23129162
],
[
3.664406033740211,
2.5911263554786053,
6.34693743
],
[
1.221468677913404,
0.8637087851595358,
2.115645810000001
]
] | [
[
3.664406033740212,
0,
2.1156458099999997
],
[
1.2214686779134034,
3.45483514063814,
2.1156458099999997
],
[
0,
0,
4.23129162
]
] | [
23,
29,
45,
45
] | [
1,
1,
1
] | -0.264347 | 0 | 0.022164 | 225 | 225 | [
"V",
"Cu",
"Rh"
] |
mp-1213039 | mp-1213039 | Dy(ZnP)3 | # generated using pymatgen
data_Dy(ZnP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00711355
_cell_length_b 4.00711355
_cell_length_c 19.83927600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999257
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(ZnP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00711355
_cell_length_b 4.00711355
_cell_length_c 19.83927600
_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
],
[
0,
0,
9.919638
],
[
2.0035570000082585,
1.1567540000800856,
4.959819000000001
],
[
-5.183673490455904e-16,
2.3135080001601716,
14.879457000000002
],
[
2.0035570000082585,
1.1567540000800856,
17.293123157436003
],
[
-5... | [
[
4.007114000016516,
0,
1.135123011720168e-15
],
[
-2.003557000008258,
3.470262000240257,
2.4536493914137436e-16
],
[
0,
0,
19.839276
]
] | [
66,
66,
30,
30,
30,
30,
30,
30,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.606376 | 0.2878 | 0 | 194 | 194 | [
"Dy",
"P",
"Zn"
] |
mp-20608 | mp-20608 | Tb2In | # generated using pymatgen
data_Tb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42458439
_cell_length_b 5.42458439
_cell_length_c 6.76150300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000476
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42458439
_cell_length_b 5.42458439
_cell_length_c 6.76150300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.3807515
],
[
0,
0,
0
],
[
2.7122919998576958,
1.5659426664593232,
1.6903757500000012
],
[
3.173541429751647e-16,
3.1318853329186465,
5.071127250000001
],
[
3.173541429751647e-16,
3.1318853329186465,
1.6903757500000007
],
[
... | [
[
5.4245839997153915,
0,
1.5366595826973204e-15
],
[
-2.7122919998576953,
4.697827999377969,
3.3215999549590987e-16
],
[
0,
0,
6.761503
]
] | [
65,
65,
65,
65,
49,
49
] | [
1,
1,
1
] | -0.349708 | 0 | 0 | 194 | 194 | [
"Tb",
"In"
] |
mp-21082 | mp-21082 | Dy(GeRu)2 | # generated using pymatgen
data_Dy(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79521827
_cell_length_b 5.79521827
_cell_length_c 5.79521827
_cell_angle_alpha 136.80582989
_cell_angle_beta 136.80582989
_cell_angle_gamma 62.73693949
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26617600
_cell_length_b 4.26617600
_cell_length_c 9.89634800
_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
],
[
2.107039668687327,
2.4677294650087243,
-0.4726524207307987
],
[
1.2380040108348291,
1.4499295009663358,
3.127306033793324
],
[
0.5254477471437372,
2.938244224481295,
1.3273268065210555
],
[
2.819595932378419,
0.979414741493765,
... | [
[
3.9666700249957603,
0,
-1.5702823284483243
],
[
-0.6216263454736038,
3.91765896597506,
-1.570282328489153
],
[
0,
0,
5.795218270000001
]
] | [
66,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.649781 | 0 | 0 | 139 | 139 | [
"Dy",
"Ge",
"Ru"
] |
mp-1224083 | mp-1224083 | In3Ag3(HgTe4)2 | # generated using pymatgen
data_In3Ag3(HgTe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62041700
_cell_length_b 6.62041700
_cell_length_c 13.00611500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_In3Ag3(HgTe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62041700
_cell_length_b 6.62041700
_cell_length_c 13.00611500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.3102085,
0,
3.2414490108750003
],
[
-2.0269181220176807e-16,
3.3102085,
9.764665989125
],
[
3.3102085,
3.3102085,
4.0538362440353614e-16
],
[
-2.0269181220176807e-16,
3.3102085,
3.2448306007750003
],
[
3.3102085,
0,
9.761284399225
],
... | [
[
6.620417,
0,
4.0538362440353614e-16
],
[
-4.0538362440353614e-16,
6.620417,
4.0538362440353614e-16
],
[
0,
0,
13.006115
]
] | [
49,
49,
49,
47,
47,
47,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.466498 | 0.9131 | 0.001471 | 81 | 81 | [
"Ag",
"Hg",
"In",
"Te"
] |
mp-13513 | mp-13513 | SrNiGe2 | # generated using pymatgen
data_SrNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95593311
_cell_length_b 8.95593311
_cell_length_c 4.20605600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.32988880
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43483200
_cell_length_b 17.35417001
_cell_length_c 4.20605600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.051514,
0.4636108358446946,
1.8141794907218514
],
[
3.1545420000000006,
3.833140131223225,
6.043725382575813
],
[
1.0515140000000003,
1.3693057851890726,
5.358301143869232
],
[
3.1545420000000006,
2.9274451818788467,
2.4996037294284315
],
[
1.0... | [
[
4.206056,
0,
2.57546650871726e-16
],
[
6.909702550161912e-16,
4.296750967067919,
-1.098028236702336
],
[
0,
0,
8.95593311
]
] | [
38,
38,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.519549 | 0 | 0 | 63 | 63 | [
"Sr",
"Ni",
"Ge"
] |
mp-1768 | mp-1768 | LaOs2 | # generated using pymatgen
data_LaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48663385
_cell_length_b 5.48663385
_cell_length_c 5.48663385
_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_LaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75927200
_cell_length_b 7.75927200
_cell_length_c 7.75927200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
4.751564295363617,
3.3598633344954942,
8.229950774999997
],
[
4.751564295363617,
1.6799316672477478,
5.486633849999999
],
[
2.375782147681809,
1.6799316672477478,
6.858292312499999
],
[
2.375782147681809,
1.6799316672477478,
... | [
[
4.751564295363618,
0,
2.743316924999999
],
[
1.5838547651212052,
4.479817779327326,
2.743316924999999
],
[
0,
0,
5.486633849999999
]
] | [
57,
57,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.038834 | 0 | 0.028733 | 227 | 227 | [
"La",
"Os"
] |
mp-1216946 | mp-1216946 | TiMnCr | # generated using pymatgen
data_TiMnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81248164
_cell_length_b 4.81248164
_cell_length_c 7.82856500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.10268962
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80501000
_cell_length_b 8.33977200
_cell_length_c 7.82856500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4025050002651605,
1.3892475597733687,
6.343431419545001
],
[
8.583870651120496e-16,
2.7799240004829864,
5.369597076370001
],
[
8.583870651120496e-16,
2.7799240004829864,
2.458967923630001
],
[
2.4025050002651605,
1.3892475597733687,
1.4851335804550008
... | [
[
4.80501000053032,
0,
1.3611485530796034e-15
],
[
-2.4025050002651596,
4.169886000724479,
2.9467951181907023e-16
],
[
0,
0,
7.828565
]
] | [
22,
22,
22,
22,
25,
25,
25,
25,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.189963 | 0 | 0 | 38 | 38 | [
"Cr",
"Mn",
"Ti"
] |
mp-1187349 | mp-1187349 | TbMgZn2 | # generated using pymatgen
data_TbMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82508313
_cell_length_b 4.82508313
_cell_length_c 4.82508313
_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_TbMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82369800
_cell_length_b 6.82369800
_cell_length_c 6.82369800
_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
],
[
2.7857630439678225,
1.9698319391685244,
4.82508313
],
[
4.178644565951734,
2.954747908752787,
7.237624695000001
],
[
1.3928815219839108,
0.9849159695842624,
2.412541565
]
] | [
[
4.178644565951733,
0,
2.4125415650000006
],
[
1.3928815219839108,
3.9396638783370497,
2.412541565
],
[
0,
0,
4.825083129999999
]
] | [
65,
12,
30,
30
] | [
1,
1,
1
] | -0.349709 | 0 | 0 | 225 | 225 | [
"Mg",
"Tb",
"Zn"
] |
mp-11344 | mp-11344 | PrO | # generated using pymatgen
data_PrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60786810
_cell_length_b 3.60786810
_cell_length_c 3.60786810
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrO... | # generated using pymatgen
data_PrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10229600
_cell_length_b 5.10229600
_cell_length_c 5.10229600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrO... | [
[
0,
0,
0
],
[
2.0830036187356638,
1.4729059840441063,
3.6078680999999992
]
] | [
[
3.124505428103496,
0,
1.8039340499999996
],
[
1.0415018093678312,
2.9458119680882113,
1.8039340499999994
],
[
0,
0,
3.6078680999999997
]
] | [
59,
8
] | [
1,
1,
1
] | -3.0463 | 0 | 0.066282 | 225 | 225 | [
"O",
"Pr"
] |
mp-7522 | mp-7522 | Th2SbN2 | # generated using pymatgen
data_Th2SbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51100742
_cell_length_b 7.51100742
_cell_length_c 7.51100742
_cell_angle_alpha 148.64953636
_cell_angle_beta 148.64953636
_cell_angle_gamma 44.92742735
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Th2SbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05871200
_cell_length_b 4.05871200
_cell_length_c 13.88216999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2006329396552904,
1.2992151688668216,
4.278486650540731
],
[
2.3994010616978794,
2.596412402651597,
1.0393205551053744
],
[
0,
0,
0
],
[
0.7461440255763322,
2.921720678638814,
2.6589036030626545
],
[
2.853889975776837,
0.9739068928796045,
... | [
[
3.9077629508770895,
0,
-1.096600107656151
],
[
-0.3077289495239201,
3.895627571518419,
-1.0966001066977438
],
[
0,
0,
7.51100742
]
] | [
90,
90,
51,
7,
7
] | [
1,
1,
1
] | -1.712386 | 0 | 0 | 139 | 139 | [
"N",
"Sb",
"Th"
] |
mp-780119 | mp-780119 | V6O11F | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33089928
_cell_length_b 10.33089928
_cell_length_c 2.93809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.68721312
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60954400
_cell_length_b 19.57610400
_cell_length_c 2.93809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.938095,
0.008003141441170848,
6.885197688343952
],
[
1.469047500000001,
5.220465443897138,
1.6867708130201162
],
[
1.4690475000000005,
3.129572726642763,
5.824877778138911
],
[
2.9380950000000006,
2.0950320572329457,
2.7356469414345574
],
[
2.9... | [
[
2.938095,
0,
1.7990643186704214e-16
],
[
1.0070448372545027e-15,
6.262238999351205,
-2.114340228395167
],
[
0,
0,
10.33089928
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.512925 | 0.4536 | 0.030702 | 38 | 38 | [
"F",
"O",
"V"
] |
mp-11324 | mp-11324 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49903148
_cell_length_b 3.49903148
_cell_length_c 6.82160000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49903148
_cell_length_b 3.49903148
_cell_length_c 6.82160000
_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
],
[
2.405841451829702e-16,
2.020166666726791,
1.6591018008000007
],
[
1.7495160002081778,
1.0100833333633954,
5.162498199200001
]
] | [
[
3.4990320004163555,
0,
9.911950951236943e-16
],
[
-1.749516000208178,
3.0302500000901857,
2.142538851048913e-16
],
[
0,
0,
6.8216
]
] | [
73,
34,
34
] | [
1,
1,
1
] | -1.102415 | 0 | 0.030723 | 164 | 164 | [
"Se",
"Ta"
] |
mp-734 | mp-734 | LaHg | # generated using pymatgen
data_LaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91706000
_cell_length_b 3.91706000
_cell_length_c 3.91706000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91706000
_cell_length_b 3.91706000
_cell_length_c 3.91706000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
1.9585299999999999,
1.95853,
1.9585300000000003
],
[
0,
0,
0
]
] | [
[
3.91706,
0,
2.3985074955340657e-16
],
[
-2.3985074955340657e-16,
3.91706,
2.3985074955340657e-16
],
[
0,
0,
3.91706
]
] | [
57,
80
] | [
1,
1,
1
] | -0.499748 | 0 | 0 | 221 | 221 | [
"Hg",
"La"
] |
mp-1004528 | mp-1004528 | CsB3PbF12 | # generated using pymatgen
data_CsB3PbF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89184753
_cell_length_b 6.89184753
_cell_length_c 6.86533596
_cell_angle_alpha 89.17141181
_cell_angle_beta 89.17141181
_cell_angle_gamma 94.56275544
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsB3PbF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35083800
_cell_length_b 10.12680000
_cell_length_c 6.86533596
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.22143854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.998993090652674,
3.582282324492018,
3.2495497736081895
],
[
3.4090981966608003,
6.812712373776788,
6.240614918590391
],
[
6.722693928759389,
0.15632841511785064,
3.291696693549026
],
[
6.672035740331315,
3.3902411301230155,
-0.21100595924515797
],
... | [
[
6.864618072414615,
0,
-0.09928022737577441
],
[
-0.1076032015074187,
6.869163156597708,
-0.548253094686289
],
[
0,
0,
6.891847530000001
]
] | [
55,
5,
5,
5,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.142064 | 6.3125 | 0 | 8 | 8 | [
"B",
"Cs",
"F",
"Pb"
] |
mp-752887 | mp-752887 | VF4 | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08085500
_cell_length_b 4.98434100
_cell_length_c 9.68241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4... | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08085500
_cell_length_b 4.98434100
_cell_length_c 9.68241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4... | [
[
-1.5260143128772293e-16,
2.4921705,
4.8412085
],
[
0,
0,
0
],
[
-2.345746473354116e-16,
3.8308947118259997,
8.338313554476999
],
[
-8.19732160476887e-17,
1.3387242118259999,
6.185311945523
],
[
1.5404274999999998,
4.036080093432,
0.805344... | [
[
3.080855,
0,
1.8864796071935594e-16
],
[
-3.0520286257544585e-16,
4.984341,
3.0520286257544585e-16
],
[
0,
0,
9.682417
]
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.966142 | 2.8147 | 0.041352 | 55 | 55 | [
"F",
"V"
] |
mp-1217842 | mp-1217842 | TaV(Cu3Se4)2 | # generated using pymatgen
data_TaV(Cu3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99832100
_cell_length_b 7.99832100
_cell_length_c 5.65562800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TaV(Cu3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99832100
_cell_length_b 7.99832100
_cell_length_c 5.65562800
_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
],
[
5.655628,
3.9991605,
3.9991605000000003
],
[
5.655628,
2.016072787902,
5.982248212098001
],
[
5.655628,
5.982248212098001,
2.016072787902001
],
[
-1.2344885432761322e-16,
2.016072787902,
2.016072787902
],
[
5.655628,
... | [
[
5.655628,
0,
3.4630733636840737e-16
],
[
-4.897559105601528e-16,
7.998321,
4.897559105601528e-16
],
[
0,
0,
7.998321
]
] | [
73,
23,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.735976 | 1.0235 | 0.000999 | 115 | 115 | [
"Cu",
"Se",
"Ta",
"V"
] |
mp-3689 | mp-3689 | NdCo4B | # generated using pymatgen
data_NdCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09960570
_cell_length_b 5.09960570
_cell_length_c 6.83572500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999612
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09960570
_cell_length_b 5.09960570
_cell_length_c 6.83572500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.4178625
],
[
2.5498029995361935,
1.4721293330497198,
6.835725000000001
],
[
1.2749014997680967,
2.2081939995745796,
1.9787509872000006
],
[
3.82470449930429,
2.2081939995745796,
4.856974012800002
],
[
-4.06935... | [
[
5.099605999072387,
0,
1.4446008075211798e-15
],
[
-2.5498029995361935,
4.416387999149159,
3.1226078987092986e-16
],
[
0,
0,
6.835725
]
] | [
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.216276 | 0 | 0.020999 | 191 | 191 | [
"Nd",
"Co",
"B"
] |
mp-1830 | mp-1830 | NpTe | # generated using pymatgen
data_NpTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77862700
_cell_length_b 3.77862700
_cell_length_c 3.77862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | # generated using pymatgen
data_NpTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77862700
_cell_length_b 3.77862700
_cell_length_c 3.77862700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | [
[
0,
0,
0
],
[
1.8893134999999999,
1.8893135,
1.8893135000000003
]
] | [
[
3.778627,
0,
2.313741730360883e-16
],
[
-2.313741730360883e-16,
3.778627,
2.313741730360883e-16
],
[
0,
0,
3.778627
]
] | [
93,
52
] | [
1,
1,
1
] | -0.761158 | 0 | 0.074264 | 221 | 221 | [
"Np",
"Te"
] |
mp-861911 | mp-861911 | Sb2S2O | # generated using pymatgen
data_Sb2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95623484
_cell_length_b 5.95623484
_cell_length_c 10.36558893
_cell_angle_alpha 77.43196100
_cell_angle_beta 77.43196100
_cell_angle_gamma 39.87036111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19866200
_cell_length_b 4.06163800
_cell_length_c 10.36558893
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.38355345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0308190001334876,
2.2399050444077186,
8.426493348065009
],
[
6.936651971976917e-16,
3.20736134406625,
0.643025926812857
],
[
7.943760825791689e-16,
4.185581442108406,
5.391409670512874
],
[
2.030819000133488,
1.2616849463655635,
3.6781096043649915
],... | [
[
4.061638000266975,
0,
2.4870359881611036e-16
],
[
-2.030819000133487,
5.4472663884739685,
-1.2960696551221345
],
[
0,
0,
10.36558893
]
] | [
51,
51,
51,
51,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -0.944247 | 1.3116 | 0.007069 | 12 | 12 | [
"O",
"S",
"Sb"
] |
mp-23081 | mp-23081 | Sr3Fe2Cl2O5 | # generated using pymatgen
data_Sr3Fe2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99982363
_cell_length_b 3.99982182
_cell_length_c 12.49116494
_cell_angle_alpha 99.21521719
_cell_angle_beta 99.21526089
_cell_angle_gamma 89.99845675
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr3Fe2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99982273
_cell_length_b 3.99982273
_cell_length_c 24.33321705
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.324845095993553,
1.3604537265697862,
4.3220913835265575
],
[
2.519377174167656,
2.586421492441037,
9.449727937621832
],
[
1.922105368741433,
1.9734316891866626,
0.6404075111105079
],
[
0.30363453600636814,
0.31180740098447535,
10.61876716187057
],
... | [
[
3.948203521540208,
0,
0.6405181841646781
],
[
-0.1039774071528847,
3.946879165889989,
0.640251997085272
],
[
0,
0,
12.491012947629777
]
] | [
38,
38,
38,
26,
26,
17,
17,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.513612 | 1.1134 | 0.027799 | 139 | 139 | [
"Cl",
"Fe",
"O",
"Sr"
] |
mp-28553 | mp-28553 | Ca2IN | # generated using pymatgen
data_Ca2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81794221
_cell_length_b 3.81794221
_cell_length_c 14.65963700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000357
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81794221
_cell_length_b 3.81794221
_cell_length_c 14.65963700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9089710019909036,
1.102145001171076,
13.456330016129
],
[
1.9089710019909036,
1.102145001171076,
8.533125483871002
],
[
-1.0294706570169292e-15,
2.2042900023421526,
6.126511516129002
],
[
-1.0294706570169292e-15,
2.2042900023421526,
1.2033069838710024
... | [
[
3.817942003981808,
0,
1.0815349466261505e-15
],
[
-1.908971001990905,
3.3064350035132284,
2.337815353403036e-16
],
[
0,
0,
14.659637
]
] | [
20,
20,
20,
20,
53,
53,
7,
7
] | [
1,
1,
1
] | -1.358685 | 2.351 | 0 | 194 | 194 | [
"Ca",
"I",
"N"
] |
mp-865111 | mp-865111 | NaSmAu2 | # generated using pymatgen
data_NaSmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06569884
_cell_length_b 5.06569884
_cell_length_c 5.06569884
_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_NaSmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16398000
_cell_length_b 7.16398000
_cell_length_c 7.16398000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9246825889075754,
2.0680628914347743,
5.06569884
],
[
0,
0,
0
],
[
1.4623412944537875,
1.034031445717387,
2.53284942
],
[
4.387023883361363,
3.1020943371521605,
7.598548259999999
]
] | [
[
4.387023883361363,
0,
2.53284942
],
[
1.4623412944537875,
4.136125782869548,
2.5328494200000002
],
[
0,
0,
5.06569884
]
] | [
11,
62,
79,
79
] | [
1,
1,
1
] | -0.594252 | 0 | 0 | 225 | 225 | [
"Na",
"Sm",
"Au"
] |
mp-867685 | mp-867685 | Li2MnOF3 | # generated using pymatgen
data_Li2MnOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72417795
_cell_length_b 5.72380093
_cell_length_c 5.86132749
_cell_angle_alpha 63.10161056
_cell_angle_beta 82.05652139
_cell_angle_gamma 113.28069313
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2MnOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56175601
_cell_length_b 6.29516025
_cell_length_c 6.06310234
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.34803596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8914017650979327,
0.08259611581695435,
2.4433156932750957
],
[
0.04723158232248245,
0.002641294469541444,
2.976064258345502
],
[
1.5480632728984536,
1.0827561014727425,
-0.1473823951805475
],
[
4.274400080032686,
2.079157154007416,
0.8969102875500736
... | [
[
5.668925700474931,
0,
-0.7906822931896763
],
[
-2.6455267130712796,
4.365775982713371,
-2.5898651861545936
],
[
0,
0,
5.861317234230722
]
] | [
3,
3,
3,
3,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.760509 | 1.0929 | 0.071636 | 8 | 8 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1104718 | mp-1104718 | NdMgNi4H7 | # generated using pymatgen
data_NdMgNi4H7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41464896
_cell_length_b 5.41464896
_cell_length_c 5.41464896
_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_NdMgNi4H7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65746999
_cell_length_b 7.65746999
_cell_length_c 7.65746999
_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
],
[
4.689223551934989,
3.3157817720729,
8.121973439999998
],
[
3.126149034623326,
3.8459973826391707,
5.414648959999998
],
[
2.355178159704521,
1.6653624476295208,
4.0792882334847995
],
[
2.3551781597045225,
1.6653624476295208,
6... | [
[
4.68922355193499,
0,
2.707324479999999
],
[
1.5630745173116625,
4.421042362763868,
2.707324479999999
],
[
0,
0,
5.414648959999999
]
] | [
60,
12,
28,
28,
28,
28,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.325443 | 0 | 0.013025 | 216 | 216 | [
"H",
"Mg",
"Nd",
"Ni"
] |
mp-1094372 | mp-1094372 | Sr5Mg | # generated using pymatgen
data_Sr5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81804037
_cell_length_b 7.81804037
_cell_length_c 9.21879549
_cell_angle_alpha 74.74875425
_cell_angle_beta 74.74875425
_cell_angle_gamma 32.73948614
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sr5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.00224000
_cell_length_b 4.40679200
_cell_length_c 9.21879549
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.91232402
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.203396000809095,
7.155696681368823,
-1.4564589937959795
],
[
2.203396000809096,
2.998603076640949,
2.4059451091188757
],
[
-1.0896751041964553e-16,
0.48149969967337725,
4.842731766183402
],
[
-1.7139421037868016e-15,
5.100846866381692,
4.98509105615669... | [
[
4.406792001618194,
0,
2.6983818596449393e-16
],
[
-2.2033960008090987,
7.213694787460002,
-2.0565526504178293
],
[
0,
0,
9.21879549
]
] | [
38,
38,
38,
38,
38,
12
] | [
1,
1,
1
] | 0.029223 | 0 | 0.052326 | 8 | 8 | [
"Mg",
"Sr"
] |
mp-504594 | mp-504594 | ZrBr | # generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89388952
_cell_length_b 9.89388952
_cell_length_c 9.89388915
_cell_angle_alpha 20.58042182
_cell_angle_beta 20.58042182
_cell_angle_gamma 20.58041962
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53477216
_cell_length_b 3.53477216
_cell_length_c 29.04337416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0699477066421654,
0.6313106263755596,
4.000624444238957
],
[
4.089609546227872,
2.4130281772023565,
7.1561258281900955
],
[
2.032019390241324,
1.1989702170459124,
8.595429291174767
],
[
3.1275378626287136,
1.845368586532004,
2.561320981254286
]
] | [
[
3.477917584561206,
0,
0.6314305612145258
],
[
1.6816396683088313,
3.044338803577916,
0.6314305612145258
],
[
0,
0,
9.89388915
]
] | [
40,
40,
35,
35
] | [
1,
1,
1
] | -1.270973 | 0 | 0 | 166 | 166 | [
"Zr",
"Br"
] |
mp-558852 | mp-558852 | FeF3 | # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91063500
_cell_length_b 3.91063500
_cell_length_c 3.91063500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91063500
_cell_length_b 3.91063500
_cell_length_c 3.91063500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0,
0,
0
],
[
0,
0,
1.9553175
],
[
1.9553175,
0,
1.1972866588459025e-16
],
[
-1.1972866588459025e-16,
1.9553175,
1.1972866588459025e-16
]
] | [
[
3.910635,
0,
2.394573317691805e-16
],
[
-2.394573317691805e-16,
3.910635,
2.394573317691805e-16
],
[
0,
0,
3.910635
]
] | [
26,
9,
9,
9
] | [
1,
1,
1
] | -2.627553 | 2.9725 | 0.011089 | 221 | 221 | [
"Fe",
"F"
] |
mp-14288 | mp-14288 | Sr3P4 | # generated using pymatgen
data_Sr3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31161380
_cell_length_b 9.21531294
_cell_length_c 7.76306671
_cell_angle_alpha 83.08159355
_cell_angle_beta 53.97351534
_cell_angle_gamma 42.94489111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87104600
_cell_length_b 14.37329600
_cell_length_c 17.47051199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.472304888980942,
0.025002348386223835,
3.257866836092851
],
[
5.12650664738594,
7.161645649953461,
7.838952502709973
],
[
6.037508163657042,
3.56832165078362,
9.735735493370909
],
[
2.343905010480779,
3.6183263475560667,
2.296189939002652
],
[
... | [
[
5.56520327554188,
0,
1.8702121871414765
],
[
2.782601636014944,
7.1866479983396845,
0.9351060928546077
],
[
0,
0,
9.215312940979329
]
] | [
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.957059 | 0.8906 | 0 | 43 | 43 | [
"P",
"Sr"
] |
mp-1028488 | mp-1028488 | WSeS | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25342501
_cell_length_b 3.25342501
_cell_length_c 36.93006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25342501
_cell_length_b 3.25342501
_cell_length_c 36.93006000
_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,
33.461662624919995
],
[
0,
0,
19.586041971299995
],
[
1.6267119997216928,
0.9391829998967158,
26.524092343499998
],
[
1.6267119997216928,
0.9391829998967158,
12.646145096099998
],
[
0,
0,
10.937612800259998
],
[
1.6267119997... | [
[
3.2534239994433856,
0,
9.21620010969398e-16
],
[
-1.6267119997216934,
2.8175489996901475,
1.9921482623812227e-16
],
[
0,
0,
36.93006
]
] | [
74,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.998438 | 0.7758 | 0.014654 | 156 | 156 | [
"S",
"Se",
"W"
] |
mp-1084770 | mp-1084770 | K2BiAu | # generated using pymatgen
data_K2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71885689
_cell_length_b 6.71885689
_cell_length_c 6.84445200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.18053796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97602999
_cell_length_b 10.81457799
_cell_length_c 6.84445200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.689803693938897,
3.226716779913681,
5.133339000000001
],
[
3.036771308770444,
0.9853952621784307,
1.7111130000000003
],
[
0.044413414689503744,
3.1923363314492215,
1.7111130000000003
],
[
1.6974457998579562,
5.433657849184472,
5.133339000000001
],
... | [
[
6.71885689,
0,
4.11411329213382e-16
],
[
-1.9846397813715988,
6.419053111362903,
4.11411329213382e-16
],
[
0,
0,
6.844452
]
] | [
19,
19,
19,
19,
83,
83,
79,
79
] | [
1,
1,
1
] | -0.428898 | 1.3562 | 0 | 63 | 63 | [
"Au",
"Bi",
"K"
] |
mp-760360 | mp-760360 | Hf3N2O3 | # generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67983701
_cell_length_b 5.67983701
_cell_length_c 10.73597700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.21001800
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95873400
_cell_length_b 10.64756399
_cell_length_c 10.73597700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.979366998714346,
3.860881236694561,
0.6458012244810013
],
[
1.9793669987143465,
3.8875427369322373,
4.796083005210001
],
[
1.9793669987143463,
3.344847047789212,
8.061548505507002
],
[
-1.6610679694372646e-16,
1.9789349485519523,
2.693560005507
],
... | [
[
3.958733997428692,
0,
1.1214180723936865e-15
],
[
-1.9793669987143458,
5.323781996341164,
3.4778971069875867e-16
],
[
0,
0,
10.735977
]
] | [
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.041197 | 3.3014 | 0.070574 | 36 | 36 | [
"Hf",
"N",
"O"
] |
mp-640447 | mp-640447 | Ce5NiPb3 | # generated using pymatgen
data_Ce5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60609449
_cell_length_b 9.60609449
_cell_length_c 6.41984500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000337
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60609449
_cell_length_b 9.60609449
_cell_length_c 6.41984500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6049612500000023,
6.334761507230587,
-3.657376013054698
],
[
4.814883750000001,
1.9843600697594277,
-1.1456707426345571
],
[
4.814883750000003,
6.334761507230587,
3.6573767582456025
],
[
1.6049612500000006,
1.9843600697594268,
1.145670976065143
],
... | [
[
6.419845,
0,
3.9310213151360697e-16
],
[
3.1850328472231776e-15,
8.319121576990016,
-4.803046755689257
],
[
0,
0,
9.60609449
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.381463 | 0 | 0 | 193 | 193 | [
"Ce",
"Ni",
"Pb"
] |
mp-1215700 | mp-1215700 | YZrS2 | # generated using pymatgen
data_YZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48974157
_cell_length_b 6.48974157
_cell_length_c 6.48974229
_cell_angle_alpha 34.56957662
_cell_angle_beta 34.56957662
_cell_angle_gamma 34.56957710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85648208
_cell_length_b 3.85648208
_cell_length_c 18.28751968
_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
],
[
2.6726023885561587,
1.6427353386940642,
4.390715103665541
],
[
1.3179938679164698,
0.8101149322769781,
2.254190622745661
],
[
4.027210909195848,
2.4753557451111514,
6.527239584585418
]
] | [
[
3.6823221300894957,
0,
1.14584395866554
],
[
1.6628826470228217,
3.2854706773881293,
1.1458439586655398
],
[
0,
0,
6.48974229
]
] | [
39,
40,
16,
16
] | [
1,
1,
1
] | -1.908353 | 0 | 0.058384 | 166 | 166 | [
"S",
"Y",
"Zr"
] |
mp-1079224 | mp-1079224 | V3AsN | # generated using pymatgen
data_V3AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34599991
_cell_length_b 5.34599991
_cell_length_c 7.55141600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.11087009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11614400
_cell_length_b 10.22783001
_cell_length_c 7.55141600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.779525561466047e-16,
0.4447060488168293,
5.663562
],
[
1.5580720013752578,
4.669208955976515,
1.887854000000001
],
[
-2.751719590510273e-17,
3.8415627237707497,
4.140109130496001
],
[
1.5580720013752574,
1.2723522810225931,
3.411306869504001
],
[
... | [
[
3.1161440027505156,
0,
8.827317529127759e-16
],
[
-1.5580720013752578,
5.113915004793343,
3.273480839011769e-16
],
[
0,
0,
7.551416
]
] | [
23,
23,
23,
23,
23,
23,
33,
33,
7,
7
] | [
1,
1,
1
] | -0.825176 | 0 | 0.028362 | 63 | 63 | [
"As",
"N",
"V"
] |
mp-7929 | mp-7929 | Rb2PtS2 | # generated using pymatgen
data_Rb2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49017145
_cell_length_b 6.49017145
_cell_length_c 6.49017145
_cell_angle_alpha 146.95766799
_cell_angle_beta 110.71057853
_cell_angle_gamma 78.93540880
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69121400
_cell_length_b 7.37914200
_cell_length_c 10.02060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0641063357009362,
1.8264401714482832,
2.90267583392414
],
[
3.7189981169924424,
4.1154441538525885,
6.932397628728227
],
[
0,
0,
0
],
[
2.756297655786203,
4.712728308116157,
3.687845125011933
],
[
2.0268067969071746,
1.229156017184714,
... | [
[
3.538821303723735,
0,
1.0496687867680488
],
[
1.244283148969643,
5.941884325300871,
2.295233225693876
],
[
0,
0,
6.490171450190442
]
] | [
37,
37,
78,
16,
16
] | [
1,
1,
1
] | -1.100818 | 1.3585 | 0 | 71 | 71 | [
"Rb",
"Pt",
"S"
] |
mp-29342 | mp-29342 | Ca3PCl3 | # generated using pymatgen
data_Ca3PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71318200
_cell_length_b 5.71318200
_cell_length_c 5.71318200
_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_Ca3PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71318200
_cell_length_b 5.71318200
_cell_length_c 5.71318200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7491575123115684e-16,
2.856591,
1.7491575123115684e-16
],
[
0,
0,
2.856591
],
[
2.856591,
0,
1.7491575123115684e-16
],
[
0,
0,
0
],
[
2.856591,
2.856591,
3.498315024623137e-16
],
[
-1.7491575123115684e-16,
2.856591,
2.8... | [
[
5.713182,
0,
3.498315024623137e-16
],
[
-3.498315024623137e-16,
5.713182,
3.498315024623137e-16
],
[
0,
0,
5.713182
]
] | [
20,
20,
20,
15,
17,
17,
17
] | [
1,
1,
1
] | -2.27322 | 1.8416 | 0 | 221 | 221 | [
"Ca",
"P",
"Cl"
] |
mp-542593 | mp-542593 | NdGe2Ir | # generated using pymatgen
data_NdGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57708836
_cell_length_b 9.57708836
_cell_length_c 9.57708836
_cell_angle_alpha 153.47163317
_cell_angle_beta 123.84108697
_cell_angle_gamma 63.15331246
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39476000
_cell_length_b 9.01578600
_cell_length_c 16.31821599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1009611238909636,
2.316996549074605,
3.5776255542169917
],
[
0.17619233605726387,
5.574439166705921,
0.7474327111593582
],
[
-0.2602410280533125,
2.0529254357174413,
-1.1039790999673558
],
[
-0.7401242593365087,
5.838510280063085,
-3.1397113660300286
... | [
[
4.277518747338049,
0,
-1.008339628626265
],
[
-1.0003652873898212,
7.891435715780525,
-4.243690465997384
],
[
0,
0,
9.57708836
]
] | [
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.799866 | 0 | 0 | 71 | 71 | [
"Ge",
"Ir",
"Nd"
] |
mp-754350 | mp-754350 | V5CrO12 | # generated using pymatgen
data_V5CrO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86336513
_cell_length_b 6.86336513
_cell_length_c 5.68672259
_cell_angle_alpha 75.13584392
_cell_angle_beta 75.13584392
_cell_angle_gamma 84.44121337
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V5CrO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16550801
_cell_length_b 9.22418401
_cell_length_c 5.68672259
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.26704732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.631453716325549,
0.5441660980777453,
7.813419069985242
],
[
3.3886095212307685,
2.6054348700241428,
2.396823690582437
],
[
0.36616596654532,
1.2692855237401166,
2.863684371619076
],
[
4.062024859646093,
5.270109031513814,
5.425723498006398
],
[
... | [
[
5.496426376244924,
0,
1.458804615476452
],
[
1.645150105763252,
6.630027024681324,
0.6648335800802991
],
[
0,
0,
6.86336513
]
] | [
23,
23,
23,
23,
23,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.36923 | 1.1391 | 0.071841 | 5 | 5 | [
"Cr",
"O",
"V"
] |
mp-753392 | mp-753392 | Li2NiOF2 | # generated using pymatgen
data_Li2NiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93098900
_cell_length_b 2.93098900
_cell_length_c 12.45607800
_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_Li2NiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93098900
_cell_length_b 2.93098900
_cell_length_c 12.45607800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-8.973565742965254e-17,
1.4654945,
3.163769075532
],
[
1.4654945,
0,
5.231066972958
],
[
-8.973565742965254e-17,
1.4654945,
7.225011027041999
],
[
1.4654945,
0,
9.292308924468
],
[
-8.973565742965254e-17,
1.4654945,
11.421625634256
],
... | [
[
2.930989,
0,
1.7947131485930508e-16
],
[
-1.7947131485930508e-16,
2.930989,
1.7947131485930508e-16
],
[
0,
0,
12.456078
]
] | [
3,
3,
3,
3,
28,
28,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.478585 | 2.1821 | 0.038073 | 129 | 129 | [
"F",
"Li",
"Ni",
"O"
] |
mp-20934 | mp-20934 | Pu2Si4Tc3 | # generated using pymatgen
data_Pu2Si4Tc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11740400
_cell_length_b 5.55295500
_cell_length_c 6.65248825
_cell_angle_alpha 74.94206745
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pu2Si4Tc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55295500
_cell_length_b 8.11740400
_cell_length_c 6.65248825
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.05793255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.661395517903324,
1.7333993044838145,
3.6260118971840005
],
[
1.939749981916283,
4.690666694663107,
7.684713897184001
],
[
-0.8367275180837171,
4.690666694663108,
4.491392102816
],
[
1.8849180179033251,
1.7333993044838145,
0.43269010281600045
],
[
... | [
[
5.552955,
0,
3.400204283279645e-16
],
[
-1.7282870001803923,
6.424065999146921,
4.073474220863939e-16
],
[
0,
0,
8.117404
]
] | [
94,
94,
94,
94,
14,
14,
14,
14,
14,
14,
14,
14,
43,
43,
43,
43,
43,
43
] | [
1,
1,
1
] | -0.55372 | 0 | 0 | 14 | 14 | [
"Pu",
"Si",
"Tc"
] |
mp-20809 | mp-20809 | Cr4InCuSe8 | # generated using pymatgen
data_Cr4InCuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56841985
_cell_length_b 7.56841985
_cell_length_c 7.56841985
_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_Cr4InCuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70336200
_cell_length_b 10.70336200
_cell_length_c 10.70336200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.316271119986247,
2.3449624318870796,
5.743957639909374
],
[
3.3162711199862476,
2.3449624318870805,
9.392882060090624
],
[
4.369624868108368,
5.324296745028756,
7.568419850000001
],
[
6.476332364352613,
2.344962431887081,
7.5684198500000015
],
[
... | [
[
6.55444385660641,
0,
3.7842099250000008
],
[
2.184814618868802,
6.1795889305505325,
3.7842099250000003
],
[
0,
0,
7.568419849999999
]
] | [
24,
24,
24,
24,
49,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.786111 | 0 | 0 | 216 | 216 | [
"Cr",
"Cu",
"In",
"Se"
] |
mp-570844 | mp-570844 | Ga3Os | # generated using pymatgen
data_Ga3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55376200
_cell_length_b 6.55376200
_cell_length_c 6.83667000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Ga3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55376200
_cell_length_b 6.55376200
_cell_length_c 6.83667000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
4.29019091163,
2.26357108837,
5.02571132037
],
[
4.29019091163,
2.26357108837,
1.8109586796300003
],
[
5.54045208837,
5.54045208837,
5.2292936796300005
],
[
1.01330991163,
1.01330991163,
5.2292936796300005
],
[
-2.0065109139183888e-16,
3.2768... | [
[
6.553762,
0,
4.0130218278367777e-16
],
[
-4.0130218278367777e-16,
6.553762,
4.0130218278367777e-16
],
[
0,
0,
6.83667
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.268245 | 0.9674 | 0 | 136 | 136 | [
"Ga",
"Os"
] |
mp-1215207 | mp-1215207 | ZrScFe4 | # generated using pymatgen
data_ZrScFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96565171
_cell_length_b 4.96565171
_cell_length_c 4.96565171
_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_ZrScFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02249199
_cell_length_b 7.02249199
_cell_length_c 7.02249199
_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
],
[
4.300380527205637,
3.040828232469687,
7.448477565
],
[
2.8669232183907765,
3.5428851914010053,
4.9656517099999995
],
[
2.1524307618574934,
1.5219953469157281,
3.7281144736596556
],
[
2.1524307618574934,
1.5219953469157281,
6.... | [
[
4.300380527205638,
0,
2.482825855
],
[
1.433460175735212,
4.054437643292916,
2.482825855
],
[
0,
0,
4.9656517099999995
]
] | [
40,
21,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.293044 | 0 | 0 | 216 | 216 | [
"Fe",
"Sc",
"Zr"
] |
mp-1216761 | mp-1216761 | TiVS2 | # generated using pymatgen
data_TiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31811200
_cell_length_b 5.84552800
_cell_length_c 5.97442100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31811200
_cell_length_b 5.84552800
_cell_length_c 5.97442100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-2.1104226626901052e-17,
0.344658176408,
3.0405501306880005
],
[
-3.3683113109941043e-16,
5.500869823592,
0.05333963068800034
],
[
1.6590559999999999,
2.5844949856960002,
2.9001870837140005
],
[
1.6590559999999999,
3.261033014304,
5.887397583714001
],
... | [
[
3.318112,
0,
2.0317576200062112e-16
],
[
-3.579353577263115e-16,
5.845528,
3.579353577263115e-16
],
[
0,
0,
5.974421
]
] | [
22,
22,
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.405849 | 0 | 0.058465 | 26 | 26 | [
"S",
"Ti",
"V"
] |
mp-4587 | mp-4587 | DyNiC2 | # generated using pymatgen
data_DyNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75669128
_cell_length_b 3.75669128
_cell_length_c 3.59419200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.09985480
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51643600
_cell_length_b 6.00439200
_cell_length_c 3.59419200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.687604048945426e-19,
0.007655438371633629,
3.746513730065583
],
[
1.7970959999999998,
2.214720847460926,
0.8123227250459375
],
[
1.797096,
0.5416664793711333,
1.8940595919984788
],
[
1.797096,
1.639368273642619,
2.7197385118394948
]
] | [
[
3.594192,
0,
2.2008078641605118e-16
],
[
-2.210091489366089e-16,
3.6093533105297637,
-1.0417763929922175
],
[
0,
0,
3.75669128
]
] | [
66,
28,
6,
6
] | [
1,
1,
1
] | -0.336933 | 0 | 0 | 38 | 38 | [
"C",
"Dy",
"Ni"
] |
mp-1086664 | mp-1086664 | RbCd4As3 | # generated using pymatgen
data_RbCd4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74977523
_cell_length_b 12.74977523
_cell_length_c 12.74977484
_cell_angle_alpha 20.68473064
_cell_angle_beta 20.68473064
_cell_angle_gamma 20.68473179
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbCd4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57792584
_cell_length_b 4.57792584
_cell_length_c 37.41842691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.340162607003716,
1.9712661641539804,
7.1967605053253765
],
[
6.104454459259136,
3.602670271478501,
4.799293446678052
],
[
0.5758707547482967,
0.3398620568294595,
9.594227563972698
],
[
4.658250894654309,
2.749163275320096,
12.723925286793628
],
[
... | [
[
4.503546174555289,
0,
0.8218730853253787
],
[
2.176779039452143,
3.942532328307961,
0.821873085325379
],
[
0,
0,
12.74977484
]
] | [
37,
48,
48,
48,
48,
33,
33,
33
] | [
1,
1,
1
] | -0.213306 | 0 | 0.012042 | 166 | 166 | [
"As",
"Cd",
"Rb"
] |
mp-18961 | mp-18961 | ScCrO3 | # generated using pymatgen
data_ScCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08888400
_cell_length_b 5.40796100
_cell_length_c 7.55396800
_cell_angle_alpha 89.99998182
_cell_angle_beta 90.00002643
_cell_angle_gamma 90.00002185
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08888400
_cell_length_b 5.40796100
_cell_length_c 7.55396800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.13295741476600134,
0.3736630652949541,
5.66547582010446
],
[
2.6774052498241536,
2.3303066187827133,
1.8884900255304566
],
[
2.4114757236404607,
3.0776543812166213,
5.665473911067272
],
[
4.955923558698614,
5.034297934704381,
1.8884881164932688
],
... | [
[
5.08888399999946,
0,
-0.0000023474539530686047
],
[
0.000002062349154381548,
5.407960999999335,
-0.000001715950666376528
],
[
0,
0,
7.553968
]
] | [
21,
21,
21,
21,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.130813 | 2.4331 | 0.036847 | 62 | 62 | [
"Cr",
"O",
"Sc"
] |
mp-1070301 | mp-1070301 | UGa3Ni | # generated using pymatgen
data_UGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90200104
_cell_length_b 5.90200104
_cell_length_c 5.90200104
_cell_angle_alpha 138.68792662
_cell_angle_beta 138.68792662
_cell_angle_gamma 59.85102376
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16394400
_cell_length_b 4.16394400
_cell_length_c 10.23023000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3234472878660744,
3.8347113122853274,
2.9136983723027425
],
[
1.369201654864156,
1.579833413900365,
3.6319126432903683
],
[
0.5457324290469181,
2.8775096414457804,
1.4475972211518984
],
[
2.77073902721005,
0.9491527090035333,
1.4475972215590462
],
... | [
[
3.896264769966307,
0,
-1.4688602653242786
],
[
-0.553748426359958,
3.8567138648844943,
-1.4688602661385752
],
[
0,
0,
5.90200104
]
] | [
92,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.274331 | 0 | 0.042993 | 107 | 107 | [
"Ga",
"Ni",
"U"
] |
mp-1069105 | mp-1069105 | Co(BMo)2 | # generated using pymatgen
data_Co(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52349869
_cell_length_b 4.52349869
_cell_length_c 4.52349869
_cell_angle_alpha 139.06221472
_cell_angle_beta 119.22367323
_cell_angle_gamma 75.89841712
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Co(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16372400
_cell_length_b 4.57647400
_cell_length_c 7.13406600
_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
],
[
2.090511290256878,
2.712627342488482,
3.446403214714237
],
[
1.7375858628855847,
1.139387457767808,
4.3919097514330865
],
[
0.8517840246938005,
1.156058977823317,
2.2415226677325233
],
[
2.9763131284486626,
2.6959558224329725,
... | [
[
2.9639733899298557,
0,
1.1063504433704394
],
[
0.8641237632126073,
3.85201480025629,
2.2084638323707035
],
[
0,
0,
4.52349869040618
]
] | [
27,
5,
5,
42,
42
] | [
1,
1,
1
] | -0.488507 | 0 | 0 | 71 | 71 | [
"B",
"Co",
"Mo"
] |
mp-867211 | mp-867211 | LiCa2In | # generated using pymatgen
data_LiCa2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46509538
_cell_length_b 5.46509538
_cell_length_c 5.46509538
_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_LiCa2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72881201
_cell_length_b 7.72881201
_cell_length_c 7.72881201
_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
],
[
1.57763714439499,
1.1155579230534776,
2.73254769
],
[
4.73291143318497,
3.346673769160434,
8.197643070000002
],
[
3.1552742887899803,
2.231115846106956,
5.46509538
]
] | [
[
4.73291143318497,
0,
2.7325476900000005
],
[
1.5776371443949901,
4.462231692213912,
2.7325476900000005
],
[
0,
0,
5.46509538
]
] | [
3,
20,
20,
49
] | [
1,
1,
1
] | -0.30123 | 0 | 0 | 225 | 225 | [
"Li",
"Ca",
"In"
] |
mp-975897 | mp-975897 | Hf2RuRh | # generated using pymatgen
data_Hf2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60894746
_cell_length_b 4.60894746
_cell_length_c 4.60894746
_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_Hf2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51803601
_cell_length_b 6.51803601
_cell_length_c 6.51803601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9914655850677634,
2.8223923820741446,
6.913421190000001
],
[
1.3304885283559211,
0.940797460691382,
2.3044737300000007
],
[
0,
0,
0
],
[
2.660977056711843,
1.8815949213827636,
4.60894746
]
] | [
[
3.991465585067763,
0,
2.3044737300000007
],
[
1.330488528355921,
3.7631898427655264,
2.30447373
],
[
0,
0,
4.6089474599999996
]
] | [
72,
72,
44,
45
] | [
1,
1,
1
] | -0.82529 | 0 | 0.016098 | 225 | 225 | [
"Hf",
"Rh",
"Ru"
] |
mp-1189690 | mp-1189690 | TaCoB2 | # generated using pymatgen
data_TaCoB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94625900
_cell_length_b 3.16061300
_cell_length_c 8.17940100
_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_TaCoB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16061300
_cell_length_b 5.94625900
_cell_length_c 8.17940100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3704597499999998,
5.121982631161,
1.0728920291700006
],
[
2.37045975,
2.148853131161,
3.0168084708300005
],
[
0.79015325,
0.824276368839,
7.10650897083
],
[
0.7901532499999998,
3.797405868839,
5.16259252917
],
[
2.37045975,
0.05147676416300... | [
[
3.160613,
0,
1.9353172968967567e-16
],
[
-3.641033525625571e-16,
5.946259,
3.641033525625571e-16
],
[
0,
0,
8.179401
]
] | [
73,
73,
73,
73,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.632331 | 0 | 0 | 62 | 62 | [
"B",
"Co",
"Ta"
] |
mp-850855 | mp-850855 | Mn2OF3 | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86336755
_cell_length_b 4.86336855
_cell_length_c 6.33640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.05701820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75327635
_cell_length_b 7.00018955
_cell_length_c 6.33640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5220034046538675,
4.687330793933792,
6.336403000000001
],
[
0.16681353355969383,
0.17291253094411954,
3.1682015
],
[
2.3444062119883586,
2.4301168022053514,
4.752295913597001
],
[
2.344405862856653,
2.4301265226725595,
1.5841134228059999
],
[
1... | [
[
4.86336855,
0,
2.977954363915702e-16
],
[
-0.17456585276038297,
4.860233604410702,
2.977953751592303e-16
],
[
0,
0,
6.336403
]
] | [
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.638706 | 0.3849 | 0.038995 | 63 | 63 | [
"F",
"Mn",
"O"
] |
mp-1105118 | mp-1105118 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61246900
_cell_length_b 8.82723700
_cell_length_c 8.92344827
_cell_angle_alpha 74.44783980
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82723700
_cell_length_b 4.61246900
_cell_length_c 8.92344827
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.55216020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9444399275019997,
5.276240140535549,
-0.710955873412298
],
[
3.250674427502,
3.2278031909370846,
7.26768488025394
],
[
0.26842263345499956,
7.597605856814297,
5.865742147002078
],
[
2.574657133455,
0.9064374746583369,
0.6909868598395636
],
[
2.... | [
[
4.612469,
0,
2.8243226985081967e-16
],
[
-5.207224722849177e-16,
8.504043331472634,
-2.3667192631583576
],
[
0,
0,
8.92344827
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.609123 | 3.4624 | 0.019961 | 4 | 4 | [
"As",
"O"
] |
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