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-1079603 | mp-1079603 | BaCdPF | # generated using pymatgen
data_BaCdPF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39672000
_cell_length_b 4.39672000
_cell_length_c 9.59293500
_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_BaCdPF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39672000
_cell_length_b 4.39672000
_cell_length_c 9.59293500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3461072686867878e-16,
2.19836,
8.06092409463
],
[
2.19836,
0,
1.5320109053700004
],
[
2.19836,
2.19836,
4.7964675
],
[
0,
0,
4.7964675
],
[
-1.3461072686867878e-16,
2.19836,
3.1633470597300004
],
[
2.19836,
0,
6.4295879... | [
[
4.39672,
0,
2.6922145373735757e-16
],
[
-2.6922145373735757e-16,
4.39672,
2.6922145373735757e-16
],
[
0,
0,
9.592935
]
] | [
56,
56,
48,
48,
15,
15,
9,
9
] | [
1,
1,
1
] | -1.915837 | 1.1489 | 0.008723 | 129 | 129 | [
"Ba",
"Cd",
"F",
"P"
] |
mp-5387 | mp-5387 | YNbO4 | # generated using pymatgen
data_YNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63018552
_cell_length_b 6.63018552
_cell_length_c 5.16017204
_cell_angle_alpha 68.76801410
_cell_angle_beta 68.76801410
_cell_angle_gamma 114.42586305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18073600
_cell_length_b 11.14784601
_cell_length_c 5.16017204
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.97130374
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5568861716961293,
1.7910782226842843,
3.0189186441606033
],
[
1.084242910945028,
3.023971774450697,
-0.2772343884059642
],
[
-0.36235171234885755,
4.291312193896611,
3.1238444554032148
],
[
4.003480794990014,
0.5237378032383683,
-0.3821601996485754
]... | [
[
4.809908724722739,
0,
-1.8687304627029109
],
[
-1.1687796420815812,
4.815049997134981,
-2.0197708015424496
],
[
0,
0,
6.6301855199999995
]
] | [
39,
39,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.550612 | 3.5137 | 0 | 15 | 15 | [
"Y",
"Nb",
"O"
] |
mp-1219621 | mp-1219621 | RbCu2H3(SO5)2 | # generated using pymatgen
data_RbCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65450640
_cell_length_b 5.65450640
_cell_length_c 8.01149535
_cell_angle_alpha 67.29185463
_cell_angle_beta 67.29185463
_cell_angle_gamma 70.48282421
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_RbCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23638800
_cell_length_b 6.52555800
_cell_length_c 8.01149535
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.20730157
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
-1.146747564721839,
2.541420740358877,
3.472118519732392
],
[
4.133844076815779,
2.563028404401995,
5.5139414406906715
],
[
2.6175825606085246,
0.024993407819903522,
6.870878294113928
],
[
1.1341837056038533,
3.5687979598680126,
0.12061254002145419
],
... | [
[
5.342640128529282,
0,
-1.85192847720142
],
[
-2.300992152185741,
5.091344025239905,
-0.8701113491240693
],
[
0,
0,
7.821874389862627
]
] | [
37,
29,
29,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.636678 | 0.4878 | 0.009647 | 8 | 8 | [
"Cu",
"H",
"O",
"Rb",
"S"
] |
mp-1213784 | mp-1213784 | CeAl6Pd | # generated using pymatgen
data_CeAl6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29287700
_cell_length_b 4.29287700
_cell_length_c 8.31486000
_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_CeAl6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29287700
_cell_length_b 4.29287700
_cell_length_c 8.31486000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.15743
],
[
2.1464385,
2.1464385,
2.93243493564
],
[
2.1464385,
2.1464385,
5.38242506436
],
[
-1.314314519295823e-16,
2.1464385,
1.40260047396
],
[
-1.314314519295823e-16,
2.1464385,
6.91225952604
],
[
2.1464385,
0,
... | [
[
4.292877,
0,
2.628629038591646e-16
],
[
-2.628629038591646e-16,
4.292877,
2.628629038591646e-16
],
[
0,
0,
8.31486
]
] | [
58,
13,
13,
13,
13,
13,
13,
46
] | [
1,
1,
1
] | -0.464718 | 0 | 0 | 123 | 123 | [
"Al",
"Ce",
"Pd"
] |
mp-1222782 | mp-1222782 | LaPaO4 | # generated using pymatgen
data_LaPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87937300
_cell_length_b 3.87937300
_cell_length_c 5.65270300
_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_LaPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87937300
_cell_length_b 3.87937300
_cell_length_c 5.65270300
_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
],
[
1.9396864999999999,
1.9396865,
2.8263515000000003
],
[
1.9396865,
0,
4.112347085203
],
[
-1.1877154317871664e-16,
1.9396865,
1.540355914797
],
[
1.9396865,
0,
1.540355914797
],
[
-1.1877154317871664e-16,
1.9396865... | [
[
3.879373,
0,
2.375430863574333e-16
],
[
-2.375430863574333e-16,
3.879373,
2.375430863574333e-16
],
[
0,
0,
5.652703
]
] | [
57,
91,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.139058 | 2.475 | 0 | 123 | 123 | [
"La",
"O",
"Pa"
] |
mp-1189012 | mp-1189012 | Y2Si5Ir3 | # generated using pymatgen
data_Y2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14465683
_cell_length_b 8.14465683
_cell_length_c 8.14465683
_cell_angle_alpha 137.91414551
_cell_angle_beta 104.37345986
_cell_angle_gamma 90.55104851
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84896000
_cell_length_b 9.98681600
_cell_length_c 11.46276200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.854644073143386,
4.512072215631923,
3.6707912204948205
],
[
2.959852762591668,
3.0177867613648646,
8.595875316275992
],
[
1.041818041927024,
1.048954534649514,
5.436693968522112
],
[
6.77267879380803,
6.480904442347273,
6.8299725682487
],
[
2.5... | [
[
5.458902610183569,
0,
2.1001703194888526
],
[
2.355594225551486,
7.529858976996787,
2.021839387675255
],
[
0,
0,
8.144656829606705
]
] | [
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.947975 | 0 | 0 | 72 | 72 | [
"Ir",
"Si",
"Y"
] |
mp-571149 | mp-571149 | Tb2Fe17 | # generated using pymatgen
data_Tb2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40921247
_cell_length_b 6.40921247
_cell_length_c 6.40921179
_cell_angle_alpha 82.84433885
_cell_angle_beta 82.84433885
_cell_angle_gamma 82.84433529
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48069592
_cell_length_b 8.48069592
_cell_length_c 12.40707079
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.409462663264961,
2.1558383895220445,
2.7308677067954648
],
[
4.654235210600744,
4.164322234104244,
5.275076817018214
],
[
0,
0,
3.204605895
],
[
0.3522021157514697,
3.1600803118131444,
6.808394973453419
],
[
3.179646821181383,
2.33895523755... | [
[
6.359293642362766,
0,
0.7983663669068397
],
[
0.7044042315029394,
6.320160623626289,
0.7983663669068397
],
[
0,
0,
6.40921179
]
] | [
65,
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.00314 | 0 | 0.019768 | 166 | 166 | [
"Fe",
"Tb"
] |
mp-646609 | mp-646609 | U2InRh2 | # generated using pymatgen
data_U2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63956600
_cell_length_b 7.63956600
_cell_length_c 3.57744400
_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_U2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63956600
_cell_length_b 7.63956600
_cell_length_c 3.57744400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.788722,
1.2623695254060003,
2.5574134745940005
],
[
1.7887219999999997,
5.082152525406001,
1.2623695254060008
],
[
1.7887219999999997,
2.5574134745940005,
6.377196474594001
],
[
1.7887219999999995,
6.377196474594,
5.082152525406001
],
[
-2.3389... | [
[
3.577444,
0,
2.1905526718644519e-16
],
[
-4.677885024387474e-16,
7.639566,
4.677885024387474e-16
],
[
0,
0,
7.639566
]
] | [
92,
92,
92,
92,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.391699 | 0 | 0 | 127 | 127 | [
"In",
"Rh",
"U"
] |
mp-1227731 | mp-1227731 | BaSr4(FeO2)5 | # generated using pymatgen
data_BaSr4(FeO2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07347700
_cell_length_b 4.07347700
_cell_length_c 17.78714000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BaSr4(FeO2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07347700
_cell_length_b 4.07347700
_cell_length_c 17.78714000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.0367385,
2.0367385,
2.4942852847251814e-16
],
[
2.0367385,
2.0367385,
3.6470396113200003
],
[
2.0367385,
2.0367385,
7.133621432700001
],
[
2.0367385,
2.0367385,
10.653518567299999
],
[
2.0367385,
2.0367385,
14.14010038868
],
[
0... | [
[
4.073477,
0,
2.4942852847251814e-16
],
[
-2.4942852847251814e-16,
4.073477,
2.4942852847251814e-16
],
[
0,
0,
17.78714
]
] | [
56,
38,
38,
38,
38,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.247428 | 0 | 0.038178 | 123 | 123 | [
"Ba",
"Fe",
"O",
"Sr"
] |
mp-1215804 | mp-1215804 | Zn(InAu4)3 | # generated using pymatgen
data_Zn(InAu4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76763200
_cell_length_b 5.34355600
_cell_length_c 11.73073900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(InAu4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76763200
_cell_length_b 5.34355600
_cell_length_c 11.73073900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.383816,
3.569954953816,
3.6456332707236244e-16
],
[
2.383816,
3.5577502719120004,
5.8653695
],
[
-1.0912591410567394e-16,
1.782161422896,
8.814887860465
],
[
-1.0912591410567394e-16,
1.782161422896,
2.915851139535
],
[
-1.129073464487078e-16,
... | [
[
4.767632,
0,
2.919332634156247e-16
],
[
-3.2719843757323174e-16,
5.343556,
3.2719843757323174e-16
],
[
0,
0,
11.730739
]
] | [
30,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.120474 | 0 | 0.007416 | 25 | 25 | [
"Au",
"In",
"Zn"
] |
mp-1112567 | mp-1112567 | Cs2NaTmCl6 | # generated using pymatgen
data_Cs2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67182856
_cell_length_b 7.67182856
_cell_length_c 7.67182856
_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_Cs2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84960400
_cell_length_b 10.84960400
_cell_length_c 10.84960400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.214666142146327,
1.5660054471759208,
3.8359142799999986
],
[
6.643998426438987,
4.698016341527759,
11.507742839999997
],
[
4.4293322842926575,
3.1320108943518403,
7.671828559999998
],
[
0,
0,
0
],
[
3.279676943243077,
4.757869069718824,
... | [
[
6.643998426438988,
0,
3.8359142799999986
],
[
2.214666142146329,
6.264021788703678,
3.83591428
],
[
0,
0,
7.671828559999999
]
] | [
55,
55,
11,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.505442 | 5.4524 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Na",
"Tm"
] |
mp-1209198 | mp-1209198 | RbTlCl2 | # generated using pymatgen
data_RbTlCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35217700
_cell_length_b 9.35217700
_cell_length_c 9.35526327
_cell_angle_alpha 119.98909123
_cell_angle_beta 119.98909123
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbTlCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.22888437
_cell_length_b 13.22888437
_cell_length_c 13.22888437
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.351502772536863,
4.773561606700893,
-2.335730554527391
],
[
5.401559495611915,
4.773561606700894,
-4.67300336695362
],
[
1.351502772536863,
4.773561606700894,
2.3419008314143044
],
[
2.700334588352404,
0.9547123213401788,
4.679174141957158
],
[
... | [
[
8.100113446150102,
0,
-4.674545624852458
],
[
-2.6976636316310794,
7.63769857072143,
-4.674546621085706
],
[
0,
0,
9.355262771883389
]
] | [
37,
37,
37,
37,
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.784822 | 4.0858 | 0 | 227 | 227 | [
"Cl",
"Rb",
"Tl"
] |
mp-1112520 | mp-1112520 | Cs2RbCeCl6 | # generated using pymatgen
data_Cs2RbCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33802497
_cell_length_b 8.33802497
_cell_length_c 8.33802497
_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_Cs2RbCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.79174800
_cell_length_b 11.79174800
_cell_length_c 11.79174800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.406980480469661,
1.7019922199237527,
4.169012485000002
],
[
7.22094144140898,
5.105976659771255,
12.507037454999999
],
[
4.81396096093932,
3.4039844398475037,
8.338024970000001
],
[
0,
0,
0
],
[
3.5296539440922414,
5.220268841323573,
6.... | [
[
7.220941441408981,
0,
4.1690124850000005
],
[
2.406980480469661,
6.807968879695005,
4.1690124850000005
],
[
0,
0,
8.33802497
]
] | [
55,
55,
37,
58,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.465345 | 0.3612 | 0.050832 | 225 | 225 | [
"Ce",
"Cl",
"Cs",
"Rb"
] |
mp-1222729 | mp-1222729 | LaTbC4 | # generated using pymatgen
data_LaTbC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20498574
_cell_length_b 4.20498574
_cell_length_c 7.40951728
_cell_angle_alpha 65.21476613
_cell_angle_beta 65.21476613
_cell_angle_gamma 53.53587524
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTbC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50874201
_cell_length_b 3.78766600
_cell_length_c 7.40951728
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.00407548
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7069642158018556,
1.8755249682916646,
4.273190813550028
],
[
1.40539815019262,
1.4914549652848983,
1.9571002834390503
],
[
4.175807287630701,
3.414749554518952,
6.010935893251655
],
[
4.008530281411093,
2.2595949712984336,
... | [
[
3.6385297223864215,
0,
1.0523854878966716
],
[
1.775398709217291,
3.751049936583331,
0.6778560836719776
],
[
0,
0,
6.816140055531406
]
] | [
57,
65,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.169091 | 0 | 0.027663 | 12 | 12 | [
"C",
"La",
"Tb"
] |
mp-1103934 | mp-1103934 | PrAl4 | # generated using pymatgen
data_PrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82187426
_cell_length_b 8.82187426
_cell_length_c 8.82187426
_cell_angle_alpha 151.67509332
_cell_angle_beta 99.84879031
_cell_angle_gamma 87.05830295
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31693200
_cell_length_b 11.35900801
_cell_length_c 12.79214200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.0237608832478635,
8.460052201208075,
2.5941825318020606
],
[
2.627573422952776,
5.670020438173941,
7.230990912225913
],
[
3.407183908658759,
2.840645797519801,
4.141488276380042
],
[
0.7197091490538595,
3.312649910693643,
5.969753420334563
],
[
... | [
[
4.185722715970552,
0,
1.0562325731806652
],
[
1.845351294457246,
8.493712784974932,
1.5089689147390988
],
[
0,
0,
8.821874259754843
]
] | [
59,
59,
59,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.30991 | 0 | 0.041928 | 44 | 44 | [
"Al",
"Pr"
] |
mp-501 | mp-501 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48796003
_cell_length_b 3.48796003
_cell_length_c 27.24807700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000054
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48796003
_cell_length_b 3.48796003
_cell_length_c 27.24807700
_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,
13.6240385
],
[
0,
0,
20.43605775
],
[
0,
0,
6.812019249999997
],
[
1.743980000765466,
1.006887333861015,
25.585562829921997
],
[
5.82644303202927e-16,
2.0137746677220303,
11.961524329921996
],
[
... | [
[
3.4879600015309307,
0,
9.880586531056897e-16
],
[
-1.7439800007654649,
3.0206620015830454,
2.135759543146703e-16
],
[
0,
0,
27.248077
]
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.115247 | 0 | 0.017891 | 194 | 194 | [
"Ta",
"Se"
] |
mp-22748 | mp-22748 | NaLaMnWO6 | # generated using pymatgen
data_NaLaMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71115400
_cell_length_b 5.63942000
_cell_length_c 8.10666325
_cell_angle_alpha 89.82864948
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaLaMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63942000
_cell_length_b 5.71115400
_cell_length_c 8.10666325
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17135052
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.20891717956102,
1.2909778059299997,
4.063892313851295
],
[
1.4304776013316807,
4.14655480593,
4.059636333866902
],
[
4.2704147796466545,
1.63901553069,
8.118899482051413
],
[
1.368980001246046,
4.494592530689999,
0.004629165666785029
],
[
1.411... | [
[
5.6393947808927,
0,
0.016865397718197374
],
[
-3.4970732327688014e-16,
5.711154,
3.4970732327688014e-16
],
[
0,
0,
8.10666325
]
] | [
11,
11,
57,
57,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.684591 | 2.0304 | 0 | 4 | 4 | [
"La",
"Mn",
"Na",
"O",
"W"
] |
mp-675037 | mp-675037 | Sm2EuS4 | # generated using pymatgen
data_Sm2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41906336
_cell_length_b 7.41906336
_cell_length_c 7.41906336
_cell_angle_alpha 109.48989481
_cell_angle_beta 109.48989481
_cell_angle_gamma 109.43387874
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56482200
_cell_length_b 8.56482200
_cell_length_c 8.57074400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.125947208782001,
0.010814130428667303,
2.462201817748142
],
[
1.2967671439583224,
5.301044327778058,
3.7032716605346416
],
[
-1.7565390116195703,
4.532938150523954,
-1.2245514367659165
],
[
1.3229441029861968,
2.2718761404763104,
0.00967948187488466
... | [
[
6.993953622489297,
0,
-2.4753007611587243
],
[
-3.499393900435822,
6.0583363746034955,
-2.4684618371453984
],
[
0,
0,
7.41906336
]
] | [
62,
62,
62,
62,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.375614 | 0.4663 | 0 | 122 | 122 | [
"Eu",
"S",
"Sm"
] |
mp-19031 | mp-19031 | RbVO3 | # generated using pymatgen
data_RbVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49852800
_cell_length_b 5.82546800
_cell_length_c 11.62561900
_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_RbVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49852800
_cell_length_b 5.82546800
_cell_length_c 11.62561900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.143372577952,
4.369101,
10.43480684583
],
[
5.143372577952,
1.456367,
7.003621654170001
],
[
0.3551554220479999,
1.456367,
1.19081215417
],
[
0.3551554220479997,
4.369101,
4.6219973458300005
],
[
2.604284312224,
4.369101,
7.741267179720... | [
[
5.498528,
0,
3.366877357611049e-16
],
[
-3.5670703698676667e-16,
5.825468,
3.5670703698676667e-16
],
[
0,
0,
11.625619
]
] | [
37,
37,
37,
37,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.409618 | 3.076 | 0 | 57 | 57 | [
"O",
"Rb",
"V"
] |
mp-1518395 | mp-1518395 | BaEuNbBiO6 | # generated using pymatgen
data_BaEuNbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01176724
_cell_length_b 6.07694587
_cell_length_c 8.54528682
_cell_angle_alpha 90.57775674
_cell_angle_beta 90.42237264
_cell_angle_gamma 90.25159529
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaEuNbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01176724
_cell_length_b 6.07694587
_cell_length_c 8.54528682
_cell_angle_alpha 90.57775674
_cell_angle_beta 90.42237264
_cell_angle_gamma 90.25159529
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.056251465348948,
2.8379867640589227,
6.399775719910757
],
[
2.982489676813444,
3.238589554528258,
2.128550794452713
],
[
5.9789452195066035,
5.81853839422722,
6.372423340803218
],
[
0.05979592265578839,
0.2580379243599606,
2.1559031735602514
],
[
... | [
[
6.011603890997564,
0,
0.044317103697893497
],
[
0.027137251164828294,
6.076576318587181,
-0.061277409334424125
],
[
0,
0,
8.54528682
]
] | [
56,
56,
63,
63,
41,
41,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.819525 | 0.0892 | 0.068578 | 2 | 2 | [
"Ba",
"Bi",
"Eu",
"Nb",
"O"
] |
mp-510402 | mp-510402 | GdS | # generated using pymatgen
data_GdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95183595
_cell_length_b 3.95183595
_cell_length_c 3.95183595
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdS... | # generated using pymatgen
data_GdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58874000
_cell_length_b 5.58874000
_cell_length_c 5.58874000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdS... | [
[
0,
0,
0
],
[
2.2815935495257413,
1.613330270781136,
3.95183595
]
] | [
[
3.422390324288611,
0,
1.9759179749999998
],
[
1.1407967747628713,
3.226660541562272,
1.9759179749999995
],
[
0,
0,
3.9518359500000004
]
] | [
64,
16
] | [
1,
1,
1
] | -2.312329 | 0 | 0 | 225 | 225 | [
"Gd",
"S"
] |
mp-1228701 | mp-1228701 | Al4Ge2W3 | # generated using pymatgen
data_Al4Ge2W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86057448
_cell_length_b 4.86057448
_cell_length_c 6.72284598
_cell_angle_alpha 89.79235257
_cell_angle_beta 89.79235257
_cell_angle_gamma 120.07071901
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al4Ge2W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85537800
_cell_length_b 8.42176000
_cell_length_c 6.72284598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.41574207
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.427625091630298,
2.83570765441177,
3.3790383117268785
],
[
6.084395609154482,
3.519352444483195,
5.627869796992044
],
[
3.62610475736671,
3.519352444483196,
1.1654374699154701
],
[
4.855250183260597,
1.4275220076902895,
3.3966536334537576
],
[
... | [
[
4.855250183260597,
0,
0.03523064345375758
],
[
2.4276250916302975,
4.210880001918212,
0.017615321726878852
],
[
0,
0,
6.72284598
]
] | [
13,
13,
13,
13,
32,
32,
74,
74,
74
] | [
1,
1,
1
] | -0.097902 | 0 | 0 | 5 | 5 | [
"Al",
"Ge",
"W"
] |
mp-7322 | mp-7322 | CsU2O6 | # generated using pymatgen
data_CsU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95327262
_cell_length_b 7.95327262
_cell_length_c 7.95327262
_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_CsU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24762600
_cell_length_b 11.24762600
_cell_length_c 11.24762600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.88773613214322,
4.870364926062074,
11.92990893
],
[
0,
0,
0
],
[
4.591824088095479,
5.682092413739086,
7.95327262
],
[
3.4438680660716097,
2.4351824630310372,
5.964954465
],
[
3.443868066071611,
2.4351824630310372,
9.941590775
],
[
... | [
[
6.887736132143221,
0,
3.9766363099999995
],
[
2.2959120440477405,
6.4938199014160976,
3.976636310000001
],
[
0,
0,
7.95327262
]
] | [
55,
55,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.508634 | 0.0089 | 0 | 227 | 227 | [
"Cs",
"O",
"U"
] |
mp-752857 | mp-752857 | V3OF11 | # generated using pymatgen
data_V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42948000
_cell_length_b 5.99007580
_cell_length_c 7.32589951
_cell_angle_alpha 94.54921595
_cell_angle_beta 99.24876478
_cell_angle_gamma 97.52179667
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42948000
_cell_length_b 5.99007580
_cell_length_c 7.32589951
_cell_angle_alpha 94.54921595
_cell_angle_beta 99.24876478
_cell_angle_gamma 97.52179667
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.037479815656234,
0.06993555238413027,
6.285921989182483
],
[
1.2792983692963804,
4.900988286727755,
3.8890832235986146
],
[
3.095667588249569,
0.9430637043599003,
2.08214597822346
],
[
3.5626683174625424,
0.09873323950910999,
5.566453481790104
],
[... | [
[
5.358895846351755,
0,
-0.8726330147054396
],
[
-0.8718142599128775,
5.907217871790714,
-0.4751052527120868
],
[
0,
0,
7.32589951
]
] | [
23,
23,
23,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.860062 | 1.8928 | 0.049626 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-2780 | mp-2780 | Fe3Se4 | # generated using pymatgen
data_Fe3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34339947
_cell_length_b 6.34339947
_cell_length_c 6.08209106
_cell_angle_alpha 64.51563410
_cell_angle_beta 64.51563410
_cell_angle_gamma 31.57511815
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.20821600
_cell_length_b 3.45171400
_cell_length_c 6.08209106
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.55981871
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9423907562068417,
3.755193621673555,
0.5265572848876893
],
[
0.6392174449380749,
1.6850423777550032,
2.260820172080115
],
[
1.3856889897792144,
5.31808638053339,
-1.4424167995009847
],
[
1.1959192113657025,
0.12214961889516993,... | [
[
3.3215053106093815,
0,
-0.9391123470216172
],
[
-0.7398971094644654,
5.440235999428559,
-2.616909666010579
],
[
0,
0,
6.34339947
]
] | [
26,
26,
26,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.497795 | 0 | 0.079465 | 12 | 12 | [
"Fe",
"Se"
] |
mp-1183709 | mp-1183709 | CePa3 | # generated using pymatgen
data_CePa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65334900
_cell_length_b 4.65334900
_cell_length_c 4.65334900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CePa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65334900
_cell_length_b 4.65334900
_cell_length_c 4.65334900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.4246772395413843e-16,
2.3266745,
2.3266745
],
[
2.3266745,
0,
2.3266745
],
[
2.3266745,
2.3266745,
2.8493544790827687e-16
]
] | [
[
4.653349,
0,
2.8493544790827687e-16
],
[
-2.8493544790827687e-16,
4.653349,
2.8493544790827687e-16
],
[
0,
0,
4.653349
]
] | [
58,
91,
91,
91
] | [
1,
1,
1
] | 0.048028 | 0 | 0.048028 | 221 | 221 | [
"Ce",
"Pa"
] |
mp-626750 | mp-626750 | SrH4O3 | # generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93720200
_cell_length_b 5.68021932
_cell_length_c 7.57648232
_cell_angle_alpha 90.32010001
_cell_angle_beta 92.46811364
_cell_angle_gamma 93.91384347
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93720200
_cell_length_b 5.68021932
_cell_length_c 7.57648232
_cell_angle_alpha 90.32010001
_cell_angle_beta 92.46811364
_cell_angle_gamma 93.91384347
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7340325842851234,
2.0611723145093053,
2.049357887753483
],
[
3.663189505392864,
3.5982255644130907,
5.687334656040068
],
[
0.8497980207203284,
5.456136696866656,
1.0479744189948228
],
[
2.7246060445693443,
4.8283045052159395,
0.880174623237543
],
[... | [
[
3.933549623133895,
0,
-0.16954925876332821
],
[
-0.38943884294077624,
5.666764672997292,
-0.031734079159531754
],
[
0,
0,
7.57648232
]
] | [
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.751243 | 4.3998 | 0.051979 | 1 | 1 | [
"H",
"O",
"Sr"
] |
mp-547271 | mp-547271 | ReO3 | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36236400
_cell_length_b 5.36236400
_cell_length_c 3.79423600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36236400
_cell_length_b 5.36236400
_cell_length_c 3.79423600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
1.8971179999999996,
2.681182,
2.6811820000000006
],
[
1.897118,
0,
1.1616497431524143e-16
],
[
1.8971179999999996,
3.9564594064800005,
1.2752774064800005
],
[
1.8971179999999996,
4.0870865935200005,
3.956459406480001
],
[
1.897118,
1.27527740... | [
[
3.794236,
0,
2.3232994863048287e-16
],
[
-3.283500954231499e-16,
5.362364,
3.283500954231499e-16
],
[
0,
0,
5.362364
]
] | [
75,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.132433 | 0 | 0.002952 | 127 | 127 | [
"Re",
"O"
] |
mp-6915 | mp-6915 | As2PdO6 | # generated using pymatgen
data_As2PdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92793844
_cell_length_b 4.92793844
_cell_length_c 4.73854400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000586
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_As2PdO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92793844
_cell_length_b 4.92793844
_cell_length_c 4.73854400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.369272000000001,
2.845146416880129,
2.9099103969147317e-7
],
[
2.3692720000000005,
1.4225732084400644,
2.4639693654955206
],
[
0,
0,
0
],
[
1.331810438096001,
2.676944205860592,
3.3824041646660605
],
[
1.3318104380960005,
1.5907754194596007... | [
[
4.738544,
0,
2.901521371109448e-16
],
[
1.6339257773297138e-15,
4.2677196253201926,
-2.4639687835134403
],
[
0,
0,
4.92793844
]
] | [
33,
33,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.372484 | 0 | 0.016798 | 162 | 162 | [
"As",
"Pd",
"O"
] |
mp-2751 | mp-2751 | YbSn3 | # generated using pymatgen
data_YbSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73095900
_cell_length_b 4.73095900
_cell_length_c 4.73095900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73095900
_cell_length_b 4.73095900
_cell_length_c 4.73095900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
-1.4484384490618408e-16,
2.3654795,
2.3654795
],
[
2.3654795,
2.3654795,
2.8968768981236815e-16
],
[
2.3654795,
0,
2.3654795
]
] | [
[
4.730959,
0,
2.8968768981236815e-16
],
[
-2.8968768981236815e-16,
4.730959,
2.8968768981236815e-16
],
[
0,
0,
4.730959
]
] | [
70,
50,
50,
50
] | [
1,
1,
1
] | -0.459101 | 0 | 0 | 221 | 221 | [
"Sn",
"Yb"
] |
mp-9149 | mp-9149 | Er3P4Pd7 | # generated using pymatgen
data_Er3P4Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92298196
_cell_length_b 7.92298196
_cell_length_c 9.37490918
_cell_angle_alpha 55.89030290
_cell_angle_beta 55.89030290
_cell_angle_gamma 29.17665559
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er3P4Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.33509799
_cell_length_b 3.99115800
_cell_length_c 9.37490918
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.41261682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6417979684753314,
3.679559759817657,
5.8754999447697545
],
[
3.433256219866081,
1.3492504092080166,
2.718209156400621
],
[
1.8503397170845814,
6.009869110427298,
9.032790733138887
],
[
2.7844492208182157,
6.567418082593426,
5.306434571858318
],
[
... | [
[
3.8713750834924574,
0,
0.9704623233773639
],
[
1.412220853458206,
7.359119519635314,
2.573448133393355
],
[
0,
0,
8.20708943276879
]
] | [
68,
68,
68,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.991892 | 0 | 0.000494 | 12 | 12 | [
"Er",
"P",
"Pd"
] |
mp-1105935 | mp-1105935 | Si3Ru5 | # generated using pymatgen
data_Si3Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01360400
_cell_length_b 5.35917900
_cell_length_c 9.86585200
_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_Si3Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01360400
_cell_length_b 5.35917900
_cell_length_c 9.86585200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6407753521019282e-16,
2.6795895,
4.932926
],
[
0,
0,
0
],
[
2.0068019999999995,
4.761689492469,
3.488713254980001
],
[
2.006802,
0.597489507531,
6.37713874502
],
[
2.006802,
2.0820999924690002,
1.4442127450200002
],
[
2.006802,... | [
[
4.013604,
0,
2.4576236458225066e-16
],
[
-3.2815507042038564e-16,
5.359179,
3.2815507042038564e-16
],
[
0,
0,
9.865852
]
] | [
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.427254 | 0 | 0.032956 | 55 | 55 | [
"Ru",
"Si"
] |
mp-1216057 | mp-1216057 | Y2NiRu3 | # generated using pymatgen
data_Y2NiRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29531136
_cell_length_b 5.29531136
_cell_length_c 5.29531196
_cell_angle_alpha 59.49092072
_cell_angle_beta 59.49092072
_cell_angle_gamma 59.49093019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2NiRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25451377
_cell_length_b 5.25451377
_cell_length_c 13.02049070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7553384322767914,
0.5320671664274605,
3.973500451549092
],
[
5.343034978430476,
3.76368176120364,
6.5358421700097145
],
[
3.049186705353634,
2.1478744638155507,
5.254671310779402
],
[
0.7681023342339336,
2.1478744638155507,
1.3035076653897015
],
[
... | [
[
4.5621687422394,
0,
2.607015330779402
],
[
1.5362046684678672,
4.295748927631101,
2.607015330779403
],
[
0,
0,
5.29531196
]
] | [
39,
39,
28,
44,
44,
44
] | [
1,
1,
1
] | -0.34896 | 0 | 0 | 166 | 166 | [
"Ni",
"Ru",
"Y"
] |
mp-1209160 | mp-1209160 | RbScF4 | # generated using pymatgen
data_RbScF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13409400
_cell_length_b 6.99313597
_cell_length_c 8.07720300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.19244750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbScF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13409400
_cell_length_b 13.36132801
_cell_length_c 8.07720300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.422901217731007e-7,
3.626451479571432,
2.0193007500000006
],
[
2.0670474567189965,
3.0542125237066453,
6.057902250000001
],
[
0,
0,
0
],
[
0,
0,
4.0386015
],
[
2.067047,
0,
1.2657012461185695e-16
],
[
2.067047,
0,
4.0386... | [
[
4.134094,
0,
2.531402492237139e-16
],
[
-2.0670460009908815,
6.6806640032780775,
4.282060790831361e-16
],
[
0,
0,
8.077203
]
] | [
37,
37,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.913134 | 5.9581 | 0 | 63 | 63 | [
"F",
"Rb",
"Sc"
] |
mp-1106146 | mp-1106146 | Ba2ErInTe5 | # generated using pymatgen
data_Ba2ErInTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48102656
_cell_length_b 10.48102656
_cell_length_c 14.36081300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.80614042
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba2ErInTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57163400
_cell_length_b 20.45746401
_cell_length_c 14.36081300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.285817000844491,
7.5514432311025095,
2.652686294921002
],
[
3.1254344322638067e-16,
2.6772887719404763,
9.833092794921
],
[
2.285817000844491,
7.786438120140419,
11.746312106846002
],
[
4.527740702922275e-16,
2.4422938829025673,
4.565905606846
],
[... | [
[
4.571634001688977,
0,
1.2950385131189494e-15
],
[
-2.2858170008444856,
10.228732003042985,
6.417777814241197e-16
],
[
0,
0,
14.360813
]
] | [
56,
56,
56,
56,
68,
68,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.516073 | 0.7492 | 0.013254 | 36 | 36 | [
"Ba",
"Er",
"In",
"Te"
] |
mp-21227 | mp-21227 | U3TiSb5 | # generated using pymatgen
data_U3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13758994
_cell_length_b 9.13758994
_cell_length_c 6.12464100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999957
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13758994
_cell_length_b 9.13758994
_cell_length_c 6.12464100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5311602500000017,
4.837301927784283,
2.7928175217530264
],
[
4.593480750000001,
4.837301927784283,
6.344772345639887
],
[
4.593480750000002,
7.913385051693547,
1.0168400867238534
],
[
1.531160250000003,
7.913385051693548,
-1.0168402055024277
],
[
... | [
[
6.124641,
0,
3.750260998288322e-16
],
[
3.0296938311470336e-15,
7.913385051693548,
-4.568795029389288
],
[
0,
0,
9.13758994
]
] | [
92,
92,
92,
92,
92,
92,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.506644 | 0 | 0 | 193 | 193 | [
"Sb",
"Ti",
"U"
] |
mp-23539 | mp-23539 | KSn2Cl5 | # generated using pymatgen
data_KSn2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20058967
_cell_length_b 9.20058967
_cell_length_c 9.20058967
_cell_angle_alpha 127.81453128
_cell_angle_beta 127.81453128
_cell_angle_gamma 76.92567318
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KSn2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09330400
_cell_length_b 8.09330400
_cell_length_c 14.40834001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.143878846781803,
5.292230596506214,
-0.7391648113556926
],
[
1.3812929489272678,
1.7640768655020713,
2.8204749528814355
],
[
4.598240688363003,
1.2311563007413566,
6.17862637297412
],
[
0.7006876883096803,
2.297004486570247,
-1.7798142411997027
],
... | [
[
7.268461628269734,
0,
-3.5596397640316084
],
[
-1.7432898325606632,
7.056307462008286,
-3.559639764442649
],
[
0,
0,
9.20058967
]
] | [
19,
19,
50,
50,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.638004 | 3.0363 | 0 | 140 | 140 | [
"Cl",
"K",
"Sn"
] |
mp-573204 | mp-573204 | Cs2KBiF6 | # generated using pymatgen
data_Cs2KBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90697803
_cell_length_b 6.90697803
_cell_length_c 6.90697803
_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_Cs2KBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76794201
_cell_length_b 9.76794201
_cell_length_c 9.76794201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9938728124536649,
1.4098809865094786,
3.453489015000001
],
[
5.9816184373609955,
4.22964295952844,
10.360467045
],
[
3.98774562490733,
2.8197619730189594,
6.906978029999999
],
[
0,
0,
0
],
[
2.9248838080095294,
4.322875569404338,
5.0660... | [
[
5.9816184373609955,
0,
3.4534890150000006
],
[
1.9938728124536653,
5.63952394603792,
3.4534890150000006
],
[
0,
0,
6.906978029999999
]
] | [
55,
55,
19,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.938487 | 4.9843 | 0 | 225 | 225 | [
"Bi",
"Cs",
"F",
"K"
] |
mp-1225854 | mp-1225854 | CsTaWO6 | # generated using pymatgen
data_CsTaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44957810
_cell_length_b 7.44957810
_cell_length_c 7.44957810
_cell_angle_alpha 120.16162209
_cell_angle_beta 119.94981711
_cell_angle_gamma 89.90361593
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsTaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43137200
_cell_length_b 7.45522800
_cell_length_c 10.54415199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.511131701625888,
5.330886313056462,
9.296593403448588
],
[
1.0766210597292662,
0.7564487830531581,
5.578726898551456
],
[
4.2938763806775775,
3.04366754805481,
7.437660151000022
],
[
5.36725715961587,
6.087335096109619,
13.022017706163592
],
[
... | [
[
6.440991203478569,
0,
3.7066051916729057
],
[
2.1467615578765864,
6.08733509610962,
3.7191370113636535
],
[
0,
0,
7.449578098963485
]
] | [
55,
55,
73,
73,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.766169 | 3.1466 | 0 | 74 | 74 | [
"Cs",
"O",
"Ta",
"W"
] |
mp-1103539 | mp-1103539 | Cs2CdI4 | # generated using pymatgen
data_Cs2CdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68309400
_cell_length_b 8.10429600
_cell_length_c 11.37090291
_cell_angle_alpha 68.59073172
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2CdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10429600
_cell_length_b 8.68309400
_cell_length_c 11.30045086
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.47891070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.243409216121435,
2.1707735,
2.6575625570725427
],
[
2.348703618690145,
6.5123205,
5.8074983223385255
],
[
6.135801342950859,
2.1707735,
8.64109027418267
],
[
1.4563114918607236,
6.5123205,
-0.17602939477160148
],
[
6.178104595666429,
6.5123... | [
[
7.592112834811581,
0,
-2.8353899836010648
],
[
-5.316861636897794e-16,
8.683094,
5.316861636897794e-16
],
[
0,
0,
11.300450863012133
]
] | [
55,
55,
55,
55,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.395168 | 2.8822 | 0 | 11 | 11 | [
"Cd",
"Cs",
"I"
] |
mp-1104854 | mp-1104854 | Ni3(PbS)2 | # generated using pymatgen
data_Ni3(PbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96887698
_cell_length_b 6.96887698
_cell_length_c 6.96887698
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ni3(PbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04696600
_cell_length_b 8.04696600
_cell_length_c 8.04696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.2851009809637373,
2.844929692303046,
-1.161395870657862
],
[
-0.8211717626973492,
1.4225160567295647,
1.1615631233191503
],
[
-0.8213491613434966,
4.26765059134478,
1.1615631233191777
],
[
4.927799303650731,
0.00010242115608438997,
3.484354862703784
... | [
[
6.570320227691575,
0,
-2.3229589943632614
],
[
-3.2851601138457878,
5.6900642269182615,
-2.3229589928183696
],
[
0,
0,
6.96887698
]
] | [
28,
28,
28,
28,
28,
28,
82,
82,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.468941 | 0 | 0 | 199 | 199 | [
"Ni",
"Pb",
"S"
] |
mp-1187817 | mp-1187817 | UTc3 | # generated using pymatgen
data_UTc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00123600
_cell_length_b 6.00123751
_cell_length_c 4.25286400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000268
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UTc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00123675
_cell_length_b 6.00123675
_cell_length_c 4.25286400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
1.0632160000000013,
3.4648151265015508,
-3.412672139326216e-7
],
[
3.1896437471360004,
1.7324075632507758,
3.000618584366392
],
[
3.1896437471360017,
4.306262804048084,
-1.4574249583992018
],
[
3.189643747136001,
1.7819197714084831,
-0.000006176747825579... | [
[
4.252864,
0,
2.6041281424045047e-16
],
[
1.9897924111338683e-15,
5.1972226897523255,
-3.000619266900819
],
[
0,
0,
6.001237509999999
]
] | [
92,
92,
43,
43,
43,
43,
43,
43
] | [
1,
1,
1
] | 0.038031 | 0 | 0.038031 | 194 | 194 | [
"Tc",
"U"
] |
mp-1222151 | mp-1222151 | Mg2NiH4 | # generated using pymatgen
data_Mg2NiH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51510957
_cell_length_b 4.51510957
_cell_length_c 4.51510957
_cell_angle_alpha 88.99579679
_cell_angle_beta 61.00569608
_cell_angle_gamma 119.85135674
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2NiH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52525006
_cell_length_b 4.58356939
_cell_length_c 6.32912800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04306428843856642,
2.82000978447158,
-0.07436659198402897
],
[
1.3292273982224034,
0.9612995597622694,
2.2197015917773975
],
[
0.051804521106207556,
0.142745832855036,
-0.08945987061827398
],
[
3.250712770933154,
0.6706143691337482,
-1.0984611697367737... | [
[
3.9160432295527,
0,
-2.247402911970136
],
[
-2.568791562377842,
3.7123123076832485,
-0.07913070444186177
],
[
0,
0,
4.51510957
]
] | [
12,
12,
28,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.304079 | 0.3854 | 0.037893 | 44 | 44 | [
"H",
"Mg",
"Ni"
] |
mp-1029686 | mp-1029686 | Sr3OsN3 | # generated using pymatgen
data_Sr3OsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82224758
_cell_length_b 7.82224758
_cell_length_c 5.34422500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999646
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3OsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82224758
_cell_length_b 7.82224758
_cell_length_c 5.34422500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3360562500000015,
4.339817940769286,
4.5418196108698785
],
[
1.3360562500000008,
0.6710248552960909,
5.398606259477551
],
[
1.3360562500000006,
1.7634225645533934,
1.7929450811069267
],
[
4.00816875,
2.434447419849485,
-0.6306962394155228
],
[
... | [
[
5.344225,
0,
3.272394020086632e-16
],
[
2.593574031789011e-15,
6.774265360618771,
-3.911124208545643
],
[
0,
0,
7.82224758
]
] | [
38,
38,
38,
38,
38,
38,
76,
76,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.707111 | 0 | 0 | 176 | 176 | [
"N",
"Os",
"Sr"
] |
mp-567695 | mp-567695 | UMn2 | # generated using pymatgen
data_UMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04887611
_cell_length_b 5.04887611
_cell_length_c 5.04887611
_cell_angle_alpha 128.25911090
_cell_angle_beta 117.53840901
_cell_angle_gamma 85.32164779
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40603000
_cell_length_b 5.23555000
_cell_length_c 7.42566601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UM... | [
[
4.594988198467527,
3.785698248344551,
5.671187297545643
],
[
0.6858735336851662,
0.4932323274746833,
3.6345190008974866
],
[
2.6404308660763465,
2.1394652879096174,
4.652853149221565
],
[
3.298626330818542,
4.278930575819235,
3.2955716843237775
],
[
... | [
[
3.9644708026683024,
0,
1.9225170086914591
],
[
1.3163909294843905,
4.278930575819235,
2.334313179978048
],
[
0,
0,
5.048876109773622
]
] | [
92,
92,
25,
25,
25,
25
] | [
1,
1,
1
] | -0.046065 | 0 | 0 | 74 | 74 | [
"U",
"Mn"
] |
mp-1066975 | mp-1066975 | TmSi | # generated using pymatgen
data_TmSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60330672
_cell_length_b 5.60330672
_cell_length_c 3.79574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.90605868
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20658800
_cell_length_b 10.38714601
_cell_length_c 3.79574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.9489367500000001,
0.5477648305625842,
1.3525720294073489
],
[
2.8468102500000003,
3.3512224962927877,
2.6717221973383003
],
[
0.9489367500000002,
1.6462889139547778,
4.06511008574915
],
[
2.8468102500000003,
2.252698412900594,
-0.04081585900350016
]
... | [
[
3.795747,
0,
2.3242247069615845e-16
],
[
6.270049831118285e-16,
3.898987326855371,
-1.5790124932543501
],
[
0,
0,
5.60330672
]
] | [
69,
69,
14,
14
] | [
1,
1,
1
] | -0.782088 | 0 | 0 | 63 | 63 | [
"Si",
"Tm"
] |
mp-4742 | mp-4742 | Ho(GePd)2 | # generated using pymatgen
data_Ho(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92542335
_cell_length_b 5.92542335
_cell_length_c 5.92542335
_cell_angle_alpha 137.83852176
_cell_angle_beta 137.83852176
_cell_angle_gamma 61.15040013
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26255000
_cell_length_b 4.26255000
_cell_length_c 10.20313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.0963746054744736,
2.4349203838666797,
-0.4870990079248865
],
[
1.2898940822650529,
1.4982004579402564,
3.3461874456798224
],
[
0.551063159949529,
2.949840631355203,
1.4295442188074587
],
[
2.8352055277899972,
0.983280210451734,... | [
[
3.977276711710232,
0,
-1.5331674559825144
],
[
-0.5910080239707053,
3.9331208418069368,
-1.5331674562625501
],
[
0,
0,
5.92542335
]
] | [
67,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.785665 | 0 | 0 | 139 | 139 | [
"Ge",
"Ho",
"Pd"
] |
mp-20066 | mp-20066 | CO2 | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80269900
_cell_length_b 5.80269900
_cell_length_c 5.80269900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80269900
_cell_length_b 5.80269900
_cell_length_c 5.80269900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | [
[
0,
0,
0
],
[
2.9013495,
0,
2.9013495
],
[
2.9013495,
2.9013495,
3.5531283783827734e-16
],
[
-1.7765641891913867e-16,
2.9013495,
2.9013495
],
[
0.678532804866,
0.678532804866,
0.678532804866
],
[
2.2228166951339996,
5.124166195... | [
[
5.802699,
0,
3.5531283783827734e-16
],
[
-3.5531283783827734e-16,
5.802699,
3.5531283783827734e-16
],
[
0,
0,
5.802699
]
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.770124 | 6.6402 | 0 | 205 | 205 | [
"C",
"O"
] |
mp-1113393 | mp-1113393 | Cs2SbAuBr6 | # generated using pymatgen
data_Cs2SbAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02697719
_cell_length_b 8.02697719
_cell_length_c 8.02697719
_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_Cs2SbAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35186001
_cell_length_b 11.35186001
_cell_length_c 11.35186001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3171887207127426,
1.638499857704961,
4.013488595
],
[
6.951566162138227,
4.915499573114884,
12.040465785
],
[
0,
0,
0
],
[
4.634377441425484,
3.2769997154099233,
8.02697719
],
[
3.476200175038841,
4.914909713166111,
6.020955320447102
... | [
[
6.951566162138229,
0,
4.013488595000001
],
[
2.317188720712741,
6.553999430819844,
4.013488595000002
],
[
0,
0,
8.026977189999998
]
] | [
55,
55,
51,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.317212 | 0.3019 | 0.07001 | 225 | 225 | [
"Au",
"Br",
"Cs",
"Sb"
] |
mp-1183167 | mp-1183167 | AgPdAu2 | # generated using pymatgen
data_AgPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62578650
_cell_length_b 4.62578650
_cell_length_c 4.62578650
_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_AgPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54185000
_cell_length_b 6.54185000
_cell_length_c 6.54185000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6706990809887365,
1.8884694306758172,
4.625786500000001
],
[
0,
0,
0
],
[
1.3353495404943685,
0.944234715337909,
2.312893250000001
],
[
4.006048621483105,
2.8327041460137248,
6.93867975
]
] | [
[
4.006048621483105,
0,
2.31289325
],
[
1.3353495404943676,
3.7769388613516326,
2.31289325
],
[
0,
0,
4.625786499999999
]
] | [
47,
46,
79,
79
] | [
1,
1,
1
] | -0.067951 | 0 | 0.001863 | 225 | 225 | [
"Ag",
"Au",
"Pd"
] |
mp-1025225 | mp-1025225 | ErGa5Co | # generated using pymatgen
data_ErGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21763800
_cell_length_b 4.21763800
_cell_length_c 6.80754800
_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_ErGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21763800
_cell_length_b 4.21763800
_cell_length_c 6.80754800
_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
],
[
-1.291279219165561e-16,
2.108819,
2.108869449632
],
[
-1.291279219165561e-16,
2.108819,
4.698678550368
],
[
2.108819,
0,
2.108869449632
],
[
2.108819,
0,
4.698678550368
],
[
2.108819,
2.108819,
2.5825584383311... | [
[
4.217638,
0,
2.582558438331122e-16
],
[
-2.582558438331122e-16,
4.217638,
2.582558438331122e-16
],
[
0,
0,
6.807548
]
] | [
68,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.465378 | 0 | 0 | 123 | 123 | [
"Er",
"Ga",
"Co"
] |
mp-3988 | mp-3988 | BaCu3O4 | # generated using pymatgen
data_BaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20705325
_cell_length_b 6.20705325
_cell_length_c 4.03736900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.86778405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55196200
_cell_length_b 11.10341200
_cell_length_c 4.03736900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0186845,
0,
1.2360877557066876e-16
],
[
4.037369000000001,
2.4828899902914494,
4.965551009425301
],
[
4.708070519698018e-16,
1.2297207886115693,
2.459328172846144
],
[
4.037369000000002,
3.7360591919713304,
1.264720596004458
],
[
4.037369000000... | [
[
4.037369,
0,
2.472175511413375e-16
],
[
1.9011829799417763e-15,
4.965779980582899,
-2.4830044811493974
],
[
0,
0,
6.2070532499999995
]
] | [
56,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.456649 | 0 | 0.013763 | 65 | 65 | [
"Ba",
"Cu",
"O"
] |
mp-1189686 | mp-1189686 | Nd3Ir | # generated using pymatgen
data_Nd3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55551100
_cell_length_b 7.40097200
_cell_length_c 9.86848300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nd3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55551100
_cell_length_b 7.40097200
_cell_length_c 9.86848300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.154422801573,
4.99791339646,
0.6434546970490004
],
[
1.123332698427,
1.29742739646,
4.290786802951
],
[
4.401088198427,
2.4030586035400003,
5.577696197049
],
[
5.432178301573,
6.10354460354,
9.225028302951
],
[
4.401088198427,
2.40305860354... | [
[
6.555511,
0,
4.0140927814626323e-16
],
[
-4.531788335189592e-16,
7.400972,
4.531788335189592e-16
],
[
0,
0,
9.868483
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.451498 | 0 | 0 | 62 | 62 | [
"Ir",
"Nd"
] |
mp-23940 | mp-23940 | NaHO | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43911700
_cell_length_b 3.42220600
_cell_length_c 5.93310384
_cell_angle_alpha 76.69197185
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42220600
_cell_length_b 3.43911700
_cell_length_c 5.93310384
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.30802815
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.0610928183732211,
2.57933775,
0.788425824148997
],
[
2.2692154149389414,
0.85977925,
4.35693378225153
],
[
0.22372677680567768,
2.57933775,
3.5207962315974215
],
[
3.1065814565064858,
0.8597792499999999,
1.6245633748031056
],
[
2.77229843727954... | [
[
3.3303082333121634,
0,
-0.7877442335994738
],
[
-2.1058518129716239e-16,
3.439117,
2.1058518129716239e-16
],
[
0,
0,
5.93310384
]
] | [
11,
11,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.550899 | 3.1782 | 0.000914 | 11 | 11 | [
"H",
"Na",
"O"
] |
mp-867169 | mp-867169 | Sr2SnHg | # generated using pymatgen
data_Sr2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72870337
_cell_length_b 5.72870337
_cell_length_c 5.72870337
_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_Sr2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10161000
_cell_length_b 8.10161000
_cell_length_c 8.10161000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.961202649165523,
3.5081000360656063,
8.593055054999999
],
[
1.6537342163885076,
1.169366678688534,
2.864351684999999
],
[
0,
0,
0
],
[
3.307468432777015,
2.3387333573770706,
5.728703369999998
]
] | [
[
4.961202649165525,
0,
2.8643516849999995
],
[
1.6537342163885071,
4.677466714754142,
2.864351684999999
],
[
0,
0,
5.72870337
]
] | [
38,
38,
50,
80
] | [
1,
1,
1
] | -0.650103 | 0.3598 | 0 | 225 | 225 | [
"Sr",
"Sn",
"Hg"
] |
mp-21049 | mp-21049 | GdMg2 | # generated using pymatgen
data_GdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01987580
_cell_length_b 6.01987580
_cell_length_c 6.01987580
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51339000
_cell_length_b 8.51339000
_cell_length_c 8.51339000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
5.21336537042717,
3.6864060062321693,
9.0298137
],
[
0,
0,
0
],
[
3.475576913618113,
4.300807007270864,
6.0198758
],
[
2.6066826852135856,
1.8432030031160835,
4.51490685
],
[
5.213365370427171,
1.8432030031160835,
6.019875799999999
],
... | [
[
5.213365370427171,
0,
3.0099378999999993
],
[
1.7377884568090556,
4.915208008309559,
3.0099379000000006
],
[
0,
0,
6.019875799999999
]
] | [
64,
64,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.088339 | 0 | 0.0025 | 227 | 227 | [
"Gd",
"Mg"
] |
mp-1189963 | mp-1189963 | Lu3Tl5 | # generated using pymatgen
data_Lu3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42912696
_cell_length_b 6.42912696
_cell_length_c 10.65015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.75427371
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84946600
_cell_length_b 10.18432999
_cell_length_c 10.65015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.898561567840394,
3.7607536016405483,
7.987614000000001
],
[
1.893233399997969,
2.456385403982765,
2.6625380000000005
],
[
0.06444885297590361,
4.905509189606964,
5.325076
],
[
0.06444885297590361,
4.905509189606964,
3.936704876437977e-16
],
[
4... | [
[
6.42912696,
0,
3.9367048764379766e-16
],
[
-1.6373319921616363,
6.217139005623314,
3.9367048764379766e-16
],
[
0,
0,
10.650152
]
] | [
71,
71,
71,
71,
71,
71,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.179747 | 0 | 0.019989 | 63 | 63 | [
"Lu",
"Tl"
] |
mp-23204 | mp-23204 | FeCl3 | # generated using pymatgen
data_FeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26846303
_cell_length_b 7.26846303
_cell_length_c 7.26846332
_cell_angle_alpha 48.16556751
_cell_angle_beta 48.16556751
_cell_angle_gamma 48.16556642
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93188213
_cell_length_b 5.93188213
_cell_length_c 19.23313100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5274616067946916,
1.6543895731030571,
1.613694196279961
],
[
5.054923213589383,
3.3087791462061142,
3.227388392559922
],
[
3.88668277170872,
3.440428850875364,
8.557121602341219
],
[
1.3151632358900318,
2.1854519348482855,
7.040589547313472
],
[
... | [
[
5.41555231277222,
0,
2.420541294419942
],
[
2.1668325076118555,
4.963168719309173,
2.420541294419942
],
[
0,
0,
7.26846332
]
] | [
26,
26,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.091269 | 0.0279 | 0.07342 | 148 | 148 | [
"Cl",
"Fe"
] |
mp-865425 | mp-865425 | ZnPd3 | # generated using pymatgen
data_ZnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77970241
_cell_length_b 4.77970241
_cell_length_c 4.77970241
_cell_angle_alpha 131.02756495
_cell_angle_beta 131.02756495
_cell_angle_gamma 71.76928779
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96212800
_cell_length_b 3.96212800
_cell_length_c 7.74501801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
2.517354422219598,
0.8818395769809911,
0.747650816772322
],
[
0.3405069320847499,
2.645518730942973,
0.7476508167629775
],
[
1.428930677152174,
1.7636791539619823,
-1.6422003882323506
]
] | [
[
3.605778167287022,
0,
-1.6422003882230056
],
[
-0.7479168129826741,
3.5273583079239637,
-1.6422003882416951
],
[
0,
0,
4.77970241
]
] | [
30,
46,
46,
46
] | [
1,
1,
1
] | -0.335485 | 0 | 0.011164 | 139 | 139 | [
"Zn",
"Pd"
] |
mp-1079141 | mp-1079141 | Pr(GeIr)2 | # generated using pymatgen
data_Pr(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28809800
_cell_length_b 4.28809800
_cell_length_c 10.22175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28809800
_cell_length_b 4.28809800
_cell_length_c 10.22175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3128513725325417e-16,
2.144049,
2.5917356949030004
],
[
2.144049,
0,
7.630017305097001
],
[
-1.3128513725325417e-16,
2.144049,
8.879565278829
],
[
2.144049,
0,
1.342187721171
],
[
0,
0,
5.1108765
],
[
2.144049,
2.144049,
... | [
[
4.288098,
0,
2.6257027450650833e-16
],
[
-2.6257027450650833e-16,
4.288098,
2.6257027450650833e-16
],
[
0,
0,
10.221753
]
] | [
59,
59,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.776203 | 0 | 0 | 129 | 129 | [
"Ge",
"Ir",
"Pr"
] |
mp-1226991 | mp-1226991 | Ce2Al6CuAu | # generated using pymatgen
data_Ce2Al6CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29127600
_cell_length_b 4.29127600
_cell_length_c 10.67712100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2Al6CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29127600
_cell_length_b 4.29127600
_cell_length_c 10.67712100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
10.674569168081
],
[
2.145638,
2.145638,
5.24289349584
],
[
2.145638,
0,
2.62924104625
],
[
-1.3138243544144642e-16,
2.145638,
8.10478900868
],
[
-1.3138243544144642e-16,
2.145638,
2.62924104625
],
[
2.145638,
0,
8.1... | [
[
4.291276,
0,
2.6276487088289284e-16
],
[
-2.6276487088289284e-16,
4.291276,
2.6276487088289284e-16
],
[
0,
0,
10.677121
]
] | [
58,
58,
13,
13,
13,
13,
13,
13,
29,
79
] | [
1,
1,
1
] | -0.544356 | 0 | 0 | 99 | 99 | [
"Al",
"Au",
"Ce",
"Cu"
] |
mp-1183457 | mp-1183457 | Ca2MgCd | # generated using pymatgen
data_Ca2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51704793
_cell_length_b 5.51704793
_cell_length_c 5.51704793
_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_Ca2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80228401
_cell_length_b 7.80228401
_cell_length_c 7.80228401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.592634553758785,
1.1261626929148454,
2.758523964999999
],
[
4.7779036612763495,
3.3784880787445406,
8.275571894999999
],
[
0,
0,
0
],
[
3.1852691075175663,
2.252325385829694,
5.517047929999999
]
] | [
[
4.77790366127635,
0,
2.758523965
],
[
1.5926345537587825,
4.504650771659388,
2.758523965
],
[
0,
0,
5.517047929999999
]
] | [
20,
20,
12,
48
] | [
1,
1,
1
] | -0.206631 | 0 | 0.013362 | 225 | 225 | [
"Ca",
"Cd",
"Mg"
] |
mp-864640 | mp-864640 | Ta2NbIr | # generated using pymatgen
data_Ta2NbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58253985
_cell_length_b 4.58253985
_cell_length_c 4.58253985
_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_Ta2NbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48069001
_cell_length_b 6.48069001
_cell_length_c 6.48069001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9685959239545308,
2.8062210896175412,
6.873809774999999
],
[
1.3228653079848434,
0.9354070298725133,
2.2912699249999995
],
[
0,
0,
0
],
[
2.645730615969687,
1.870814059745028,
4.58253985
]
] | [
[
3.968595923954531,
0,
2.2912699249999995
],
[
1.322865307984843,
3.741628119490055,
2.2912699249999995
],
[
0,
0,
4.58253985
]
] | [
73,
73,
41,
77
] | [
1,
1,
1
] | -0.388597 | 0 | 0 | 225 | 225 | [
"Ta",
"Nb",
"Ir"
] |
mp-4900 | mp-4900 | BaCeO3 | # generated using pymatgen
data_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25848883
_cell_length_b 6.25848883
_cell_length_c 6.25848854
_cell_angle_alpha 60.59526546
_cell_angle_beta 60.59526546
_cell_angle_gamma 60.59526044
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31471417
_cell_length_b 6.31471417
_cell_length_c 15.26077599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.435728386892593,
3.8611012370058964,
9.303015712127603
],
[
1.8119094622975302,
1.287033745668632,
3.1010052373758685
],
[
0,
0,
0
],
[
3.623818924595062,
2.5740674913372636,
6.202010474751736
],
[
4.415545994982302,
0.9358434215555239,
... | [
[
5.45222801120518,
0,
3.0727662047517357
],
[
1.795409837984944,
5.148134982674528,
3.0727662047517357
],
[
0,
0,
6.25848854
]
] | [
56,
56,
58,
58,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.587814 | 2.2291 | 0.002795 | 167 | 167 | [
"Ba",
"Ce",
"O"
] |
mp-1001780 | mp-1001780 | LuCuS2 | # generated using pymatgen
data_LuCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85505563
_cell_length_b 3.85505563
_cell_length_c 6.10045800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85505563
_cell_length_b 3.85505563
_cell_length_c 6.10045800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.927528000878571,
1.1128586670883909,
6.08160758478
],
[
-1.112905027360664e-15,
2.2257173341767817,
3.6719388756960005
],
[
-1.112905027360664e-15,
2.2257173341767817,
1.3804787412780006
],
[
0,
0,
4.464845904245999
]
] | [
[
3.8550560017571422,
0,
1.0920484865283193e-15
],
[
-1.9275280008785731,
3.338576001265173,
2.360540768907242e-16
],
[
0,
0,
6.100458
]
] | [
71,
29,
16,
16
] | [
1,
1,
1
] | -1.620031 | 1.5031 | 0 | 156 | 156 | [
"Cu",
"Lu",
"S"
] |
mp-13852 | mp-13852 | Ge3N4 | # generated using pymatgen
data_Ge3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12041193
_cell_length_b 8.12041193
_cell_length_c 3.11005600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999943
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12041193
_cell_length_b 8.12041193
_cell_length_c 3.11005600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7775140000000005,
1.2032367542822162,
2.6043013583060124
],
[
2.332542000000001,
2.857009535865263,
0.260117066725117
],
[
2.3325420000000023,
5.3787102793836326,
-1.7160217433808957
],
[
0.7775140000000004,
1.6537727815830467,
5.776227638419105
],
... | [
[
3.110056,
0,
1.9043600627845106e-16
],
[
2.6924344522951007e-15,
7.032483060966679,
-4.06020603496179
],
[
0,
0,
8.12041193
]
] | [
32,
32,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.24611 | 1.8956 | 0.001671 | 176 | 176 | [
"Ge",
"N"
] |
mp-989565 | mp-989565 | Rb2TlGaF6 | # generated using pymatgen
data_Rb2TlGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49875397
_cell_length_b 6.49875397
_cell_length_c 6.49875397
_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_Rb2TlGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19062600
_cell_length_b 9.19062600
_cell_length_c 9.19062600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.876028676988325,
1.326552599198873,
3.2493769850000005
],
[
5.628086030964973,
3.979657797596613,
9.748130955
],
[
3.752057353976649,
2.6531051983977427,
6.498753970000001
],
[
0,
0,
0
],
[
2.665003793267826,
4.190431086978124,
4.615921... | [
[
5.628086030964973,
0,
3.249376985000001
],
[
1.8760286769883243,
5.306210396795485,
3.2493769850000005
],
[
0,
0,
6.498753969999999
]
] | [
37,
37,
81,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.83754 | 4.4974 | 0 | 225 | 225 | [
"F",
"Ga",
"Rb",
"Tl"
] |
mp-715 | mp-715 | ZrIr2 | # generated using pymatgen
data_ZrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25899213
_cell_length_b 5.25899213
_cell_length_c 5.25899213
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43733799
_cell_length_b 7.43733799
_cell_length_c 7.43733799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
3.036280521921624,
2.146974546635409,
5.258992129999998
],
[
1.5181402609608112,
1.073487273317704,
2.629496064999998
],
[
5.313490913362841,
3.7572054566119677,
6.573740162499999
],
[
3.0362805219216233,
3.7572054566119677,
7.888488195
],
[
4.55... | [
[
4.554420782882436,
0,
2.6294960649999997
],
[
1.518140260960811,
4.29394909327082,
2.6294960649999997
],
[
0,
0,
5.25899213
]
] | [
40,
40,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.693159 | 0 | 0.077963 | 227 | 227 | [
"Zr",
"Ir"
] |
mp-979291 | mp-979291 | TaZnOs2 | # generated using pymatgen
data_TaZnOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41351587
_cell_length_b 4.41351587
_cell_length_c 4.41351587
_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_TaZnOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24165400
_cell_length_b 6.24165400
_cell_length_c 6.24165400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5481445756171857,
1.8018103088626283,
4.4135158699999995
],
[
0,
0,
0
],
[
3.8222168634257776,
2.702715463293943,
6.620273805
],
[
1.2740722878085922,
0.9009051544313139,
2.2067579349999997
]
] | [
[
3.822216863425778,
0,
2.2067579350000006
],
[
1.2740722878085915,
3.6036206177252574,
2.206757935000001
],
[
0,
0,
4.4135158699999995
]
] | [
73,
30,
76,
76
] | [
1,
1,
1
] | -0.12734 | 0 | 0.012659 | 225 | 225 | [
"Os",
"Ta",
"Zn"
] |
mp-12630 | mp-12630 | MgSeO4 | # generated using pymatgen
data_MgSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99999920
_cell_length_b 4.99999920
_cell_length_c 6.67071300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.21787750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50350400
_cell_length_b 8.34933600
_cell_length_c 6.67071300
_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,
3.3353565
],
[
2.564588815744058,
1.6053121817762257,
1.6676782500000003
],
[
0.46426729886241197,
2.9897489643790593,
5.00303475
],
[
0.9735554201772344,
1.0147549232723485,
1.6676782500000003
],
[
2.0553006944... | [
[
4.9999992,
0,
3.0616165080096635e-16
],
[
-1.9711430853935306,
4.595061146155285,
3.0616165080096635e-16
],
[
0,
0,
6.670713
]
] | [
12,
12,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.872257 | 2.9057 | 0.001686 | 63 | 63 | [
"Mg",
"Se",
"O"
] |
mp-1283877 | mp-1283877 | Co2As2O7 | # generated using pymatgen
data_Co2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86132764
_cell_length_b 5.45004822
_cell_length_c 5.45551794
_cell_angle_alpha 105.33286427
_cell_angle_beta 97.34370235
_cell_angle_gamma 97.46137846
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61372936
_cell_length_b 8.67121601
_cell_length_c 4.86132764
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.26574823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1227324003641477,
1.6008038337929291,
3.0294020315404775
],
[
1.7847658763316947,
3.59042876169328,
0.3836475928842206
],
[
-0.20493601278799173,
3.9318350490182405,
2.9955461207998373
],
[
4.130553210906886,
1.2258042905049031,
0.38232849318060497
]... | [
[
4.821451314436806,
0,
-0.6213804357586102
],
[
-0.8993160896973625,
5.178550325738476,
-1.4411359043929748
],
[
0,
0,
5.45551794
]
] | [
27,
27,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.564828 | 2.0889 | 0.02188 | 8 | 8 | [
"As",
"Co",
"O"
] |
mp-7496 | mp-7496 | ThZn2 | # generated using pymatgen
data_ThZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57192508
_cell_length_b 4.57192508
_cell_length_c 3.59804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57192508
_cell_length_b 4.57192508
_cell_length_c 3.59804000
_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
],
[
1.7990200000000005,
1.3198012645726132,
2.2859622338664978
],
[
1.7990200000000012,
2.639602529145227,
-6.122670037739609e-7
]
] | [
[
3.59804,
0,
2.2031640846020714e-16
],
[
1.515884943104074e-15,
3.9594037937178403,
-2.2859634584005053
],
[
0,
0,
4.57192508
]
] | [
90,
30,
30
] | [
1,
1,
1
] | -0.284413 | 0 | 0 | 191 | 191 | [
"Th",
"Zn"
] |
mp-35033 | mp-35033 | ZnFe5O8 | # generated using pymatgen
data_ZnFe5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07038161
_cell_length_b 6.07038161
_cell_length_c 6.07038161
_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_ZnFe5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58481600
_cell_length_b 8.58481600
_cell_length_c 8.58481600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2571046849258805,
3.7173343721186582,
9.105572415
],
[
3.5047364566172536,
2.478222914745772,
6.07038161
],
[
0.8753902913468885,
0.6189906938618818,
1.5162143906837242
],
[
0.8753902913468887,
0.6189906938618823,
4.554167219316275
],
[
1.75237... | [
[
5.257104684925881,
0,
3.035190804999999
],
[
1.7523682283086255,
4.956445829491544,
3.0351908050000005
],
[
0,
0,
6.070381609999999
]
] | [
30,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.684549 | 0 | 0.00929 | 216 | 216 | [
"Fe",
"O",
"Zn"
] |
mp-752583 | mp-752583 | NaV5O10 | # generated using pymatgen
data_NaV5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61303100
_cell_length_b 5.71149670
_cell_length_c 7.13283166
_cell_angle_alpha 83.33819362
_cell_angle_beta 111.03765437
_cell_angle_gamma 115.51031780
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaV5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61303100
_cell_length_b 5.71149670
_cell_length_c 7.13283166
_cell_angle_alpha 83.33819362
_cell_angle_beta 111.03765437
_cell_angle_gamma 115.51031780
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9628926853607416,
0.09335087090027919,
6.350742783479447
],
[
7.508251556750979,
5.12484901385692,
9.726833704412867
],
[
2.264783342507723,
2.644905297379156,
5.014087672975044
],
[
4.533265806665019,
2.504562311754626,
7.6024892674994335
],
[
... | [
[
5.2388927802162595,
0,
2.0149738073630012
],
[
2.3806166905729027,
5.149256489617708,
0.6625830746453737
],
[
0,
0,
7.13283166
]
] | [
11,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.410795 | 0 | 0.059386 | 1 | 1 | [
"Na",
"O",
"V"
] |
mp-754641 | mp-754641 | Li2MnCrO4 | # generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27422171
_cell_length_b 5.27422242
_cell_length_c 5.27422199
_cell_angle_alpha 134.25031995
_cell_angle_beta 134.25028904
_cell_angle_gamma 66.69734990
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10038613
_cell_length_b 4.10038613
_cell_length_c 8.81154411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.4401342270164917,
2.788195847100888,
1.0432162859610037
],
[
1.5527287978066717,
1.8587997097902917,
-1.5939013533690474
],
[
0.000003105452729618126,
0.0000037175845496305097,
-0.0000031878036919660476
],
[
2.665304320278851,
0.9293626790496539,
1.043... | [
[
3.777915506397078,
0,
-1.5939041561035043
],
[
-0.6724627767636412,
3.7175845492423862,
-1.5938995356729766
],
[
0,
0,
5.27422242
]
] | [
3,
3,
25,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.249551 | 0 | 0.034695 | 119 | 119 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-1222398 | mp-1222398 | LiGa(GeSe3)2 | # generated using pymatgen
data_LiGa(GeSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33611605
_cell_length_b 7.33611605
_cell_length_c 12.65355823
_cell_angle_alpha 82.04048088
_cell_angle_beta 82.04048088
_cell_angle_gamma 120.69687173
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_LiGa(GeSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25870800
_cell_length_b 12.75090400
_cell_length_c 12.65355823
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.25425089
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
7.359803831268969,
3.724226662614475,
3.2999992522244184
],
[
3.8755184099034956,
2.6512253397179277,
8.610921306667482
],
[
4.36989321548478,
1.5933912171349283,
13.922771398550724
],
[
7.854178636850252,
4.782060785197475,
8.61184934410766
],
[
... | [
[
6.968570842730948,
0,
2.0317141211138727
],
[
3.4842854213654726,
6.375452002332404,
1.0158570605569366
],
[
0,
0,
12.65355823
]
] | [
3,
3,
31,
31,
32,
32,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.791229 | 1.5104 | 0.010869 | 9 | 9 | [
"Ga",
"Ge",
"Li",
"Se"
] |
mp-557375 | mp-557375 | NaLiCO3 | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39745307
_cell_length_b 8.39745307
_cell_length_c 3.33979500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39745307
_cell_length_b 8.39745307
_cell_length_c 3.33979500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.669897500000002,
4.940146119262902,
5.305326835957266
],
[
1.669897500000001,
2.1244737310879342,
1.4664979283921824
],
[
1.6698975,
0.2077872146615345,
5.824355915726078
],
[
3.339795000000002,
4.784007539577087,
2.484294825992665
],
[
3.33979... | [
[
3.339795,
0,
2.0450346282791672e-16
],
[
2.7842910054961556e-15,
7.272407065012368,
-4.1987254599244705
],
[
0,
0,
8.39745307
]
] | [
11,
11,
11,
3,
3,
3,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.16967 | 4.4576 | 0.00026 | 174 | 174 | [
"C",
"Li",
"Na",
"O"
] |
mp-24719 | mp-24719 | NiH | # generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62493169
_cell_length_b 2.62493169
_cell_length_c 2.62493169
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiH... | # generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71221400
_cell_length_b 3.71221400
_cell_length_c 3.71221400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiH... | [
[
0,
0,
0
],
[
1.5155050178258795,
1.071623875026918,
2.6249316899999995
]
] | [
[
2.273257526738819,
0,
1.3124658449999997
],
[
0.7577525089129395,
2.143247750053837,
1.312465845
],
[
0,
0,
2.6249316899999995
]
] | [
28,
1
] | [
1,
1,
1
] | -0.124776 | 0 | 0 | 225 | 225 | [
"Ni",
"H"
] |
mp-1113550 | mp-1113550 | Rb2InHgBr6 | # generated using pymatgen
data_Rb2InHgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03794583
_cell_length_b 8.03794583
_cell_length_c 8.03794583
_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_Rb2InHgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36737201
_cell_length_b 11.36737201
_cell_length_c 11.36737201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3203550943410622,
1.6407388219693202,
4.018972915000001
],
[
6.961065283023195,
4.922216465907956,
12.056918744999999
],
[
0,
0,
0
],
[
4.64071018868213,
3.2814776439386364,
8.037945829999998
],
[
3.4444789640557247,
4.973204065539475,
... | [
[
6.961065283023196,
0,
4.018972914999999
],
[
2.320355094341064,
6.562955287877275,
4.018972914999999
],
[
0,
0,
8.03794583
]
] | [
37,
37,
49,
80,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.41427 | 0 | 0.062181 | 225 | 225 | [
"Br",
"Hg",
"In",
"Rb"
] |
mp-8612 | mp-8612 | Sb2TeSe2 | # generated using pymatgen
data_Sb2TeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47899718
_cell_length_b 10.47899718
_cell_length_c 10.47899696
_cell_angle_alpha 22.87566086
_cell_angle_beta 22.87566086
_cell_angle_gamma 22.87566443
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sb2TeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15606566
_cell_length_b 4.15606566
_cell_length_c 30.60172840
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3470202070554533,
1.3920387006015733,
9.357605320430922
],
[
3.6296928497765295,
2.152803330366198,
3.0178639509825627
],
[
1.2694375323791252,
0.7529147673103752,
4.204671483718332
],
[
6.004774383677215,
3.56148545518771,
1.7577763193442018
],
[
... | [
[
4.073527789883518,
0,
0.8241663947598905
],
[
1.95338948787217,
3.5746186039385797,
0.8241663947598905
],
[
0,
0,
10.47899696
]
] | [
51,
51,
52,
34,
34
] | [
1,
1,
1
] | -0.498196 | 0.4809 | 0 | 160 | 160 | [
"Sb",
"Te",
"Se"
] |
mp-1224045 | mp-1224045 | InGa5As4 | # generated using pymatgen
data_InGa5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11058425
_cell_length_b 4.11058425
_cell_length_c 17.52431556
_cell_angle_alpha 96.73528250
_cell_angle_beta 83.26471750
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_InGa5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11058425
_cell_length_b 4.11058425
_cell_length_c 52.08861693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.936744711575634,
2.29401191121784,
1.7138862127013355
],
[
0.04903921138457158,
0.02857605964536769,
17.1090715644363
],
[
2.4636809773186283,
1.4356326818331433,
14.187187737192891
],
[
4.8804112662205785,
2.843903946377209,
11.24761915122959
],
[... | [
[
4.082215529207607,
0,
0.4820987963522831
],
[
2.0126404718577158,
3.5515858371075937,
0.4820987959382982
],
[
0,
0,
17.524315559586015
]
] | [
49,
31,
31,
31,
31,
31,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.211564 | 0 | 0.07045 | 160 | 160 | [
"As",
"Ga",
"In"
] |
mp-1178366 | mp-1178366 | Dy2SbO2 | # generated using pymatgen
data_Dy2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21283877
_cell_length_b 7.21283877
_cell_length_c 7.21283877
_cell_angle_alpha 149.00875965
_cell_angle_beta 149.00875965
_cell_angle_gamma 44.39841256
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85403200
_cell_length_b 3.85403200
_cell_length_c 13.35638601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1451383185531137,
1.2368163149379534,
4.130461444733092
],
[
2.283337402247328,
2.4661378506447678,
1.023054617286177
],
[
0,
0,
0
],
[
2.714089592539075,
0.9257385413956801,
2.5767580309789064
],
[
0.7143861282613659,
2.7772156241870407,
... | [
[
3.71394132467793,
0,
-1.029661354051821
],
[
-0.28546560387748876,
3.702954165582722,
-1.0296613539289112
],
[
0,
0,
7.21283877
]
] | [
66,
66,
51,
8,
8
] | [
1,
1,
1
] | -3.039797 | 0 | 0 | 139 | 139 | [
"Dy",
"O",
"Sb"
] |
mp-756324 | mp-756324 | Li3Ti(CoO2)4 | # generated using pymatgen
data_Li3Ti(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93743386
_cell_length_b 5.93743386
_cell_length_c 5.98857011
_cell_angle_alpha 60.16902785
_cell_angle_beta 60.16902785
_cell_angle_gamma 60.63032708
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Ti(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25112200
_cell_length_b 5.99391200
_cell_length_c 5.98857011
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.18626316
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.8852651363632835,
2.437404864352391,
1.4868293121087484
],
[
2.579735775984833,
0,
1.5201007587328814
],
[
-5.581336692861194e-18,
8.028452595559124e-18,
2.989196921879648
],
[
0.8852651363632844,
2.437404864352391,
4.476026233988397
],
[
-1.69... | [
[
5.159471551969667,
0,
-2.938192326293534
],
[
-3.3889412792430993,
4.874809728704782,
-0.06654289324826601
],
[
0,
0,
5.978393843759297
]
] | [
3,
3,
3,
22,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.972612 | 0.0829 | 0.065245 | 12 | 12 | [
"Co",
"Li",
"O",
"Ti"
] |
mp-9828 | mp-9828 | YbPPt | # generated using pymatgen
data_YbPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07667242
_cell_length_b 4.07667242
_cell_length_c 4.09590800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07667242
_cell_length_b 4.07667242
_cell_length_c 4.09590800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-3.729117755242769e-16,
2.3536679999602943,
2.0479540000000003
],
[
2.0383359998796093,
1.1768339999801467,
2.0479540000000007
]
] | [
[
4.076671999759219,
0,
1.1548271893794114e-15
],
[
-2.0383359998796107,
3.5305019999404412,
2.496241915162648e-16
],
[
0,
0,
4.095908
]
] | [
70,
15,
78
] | [
1,
1,
1
] | -1.201687 | 0 | 0 | 187 | 187 | [
"Yb",
"P",
"Pt"
] |
mp-1217849 | mp-1217849 | TaV(Cu3S4)2 | # generated using pymatgen
data_TaV(Cu3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76443800
_cell_length_b 7.76443800
_cell_length_c 5.49987100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TaV(Cu3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76443800
_cell_length_b 7.76443800
_cell_length_c 5.49987100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
-2.3771735359695184e-16,
3.8822189999999996,
3.882219
],
[
-1.2068054259644293e-16,
1.9708628264159995,
5.793575173584
],
[
-3.5475416459746083e-16,
5.793575173583999,
1.970862826416
],
[
-1.2068054259644295e-16,
1.97086282641599... | [
[
5.499871,
0,
3.3676997079366763e-16
],
[
-4.754347071939039e-16,
7.764438,
4.754347071939039e-16
],
[
0,
0,
7.764438
]
] | [
73,
23,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.863434 | 1.2273 | 0 | 115 | 115 | [
"Cu",
"S",
"Ta",
"V"
] |
mp-569848 | mp-569848 | LuInPt | # generated using pymatgen
data_LuInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65116143
_cell_length_b 7.65116143
_cell_length_c 3.76740200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999505
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65116143
_cell_length_b 7.65116143
_cell_length_c 3.76740200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8837010000000025,
6.6261004973420965,
0.7237992988240288
],
[
1.8837010000000012,
2.6862211416224864,
1.550890189788159
],
[
1.8837010000000016,
3.939879355719611,
5.376470796479868
],
[
2.5368480960068245e-15,
6.626100497342097,
-1.8157512495372818
... | [
[
3.767402,
0,
2.3068684002006683e-16
],
[
2.5368480960068245e-15,
6.626100497342097,
-3.825581287453972
],
[
0,
0,
7.65116143
]
] | [
71,
71,
71,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.986999 | 0 | 0 | 189 | 189 | [
"Lu",
"In",
"Pt"
] |
mp-1208901 | mp-1208901 | Sm2Ge5Pd3 | # generated using pymatgen
data_Sm2Ge5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17839200
_cell_length_b 8.52087692
_cell_length_c 8.52087692
_cell_angle_alpha 74.65489438
_cell_angle_beta 68.74346271
_cell_angle_gamma 68.74346271
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2Ge5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17839200
_cell_length_b 10.33359801
_cell_length_c 12.06091201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.8787570085294947,
0.800450204932012,
7.070914740348084
],
[
4.316825926527141,
7.046793088782078,
5.944802772583382
],
[
2.3040707969276615,
4.999572869344772,
2.5979693664810486
],
[
5.891512138128975,
2.8476704243693187,
10.41774814645042
],
[
... | [
[
5.758054429889557,
0,
2.2399412688937272
],
[
2.4375285051670783,
7.84724329371409,
2.2548993240377406
],
[
0,
0,
8.52087692
]
] | [
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.735265 | 0 | 0 | 72 | 72 | [
"Ge",
"Pd",
"Sm"
] |
mp-23237 | mp-23237 | BiF3 | # generated using pymatgen
data_BiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01045000
_cell_length_b 6.54745800
_cell_length_c 7.10367900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01045000
_cell_length_b 6.54745800
_cell_length_c 7.10367900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
4.860953203349999,
4.15573706718,
5.327759250000001
],
[
2.3557282033499995,
5.66544993282,
1.7759197500000004
],
[
2.6547217966499996,
0.8820080671799999,
5.32775925
],
[
0.14949679664999985,
2.3917209328199998,
1.7759197500000001
],
[
1.7614337... | [
[
5.01045,
0,
3.0680157773939275e-16
],
[
-4.009161741125865e-16,
6.547458,
4.009161741125865e-16
],
[
0,
0,
7.103679
]
] | [
83,
83,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.778667 | 4.6953 | 0 | 62 | 62 | [
"Bi",
"F"
] |
mp-755821 | mp-755821 | Li5Cu(PO4)2 | # generated using pymatgen
data_Li5Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21696400
_cell_length_b 4.97488600
_cell_length_c 5.30782536
_cell_angle_alpha 89.64942203
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li5Cu(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97488600
_cell_length_b 6.21696400
_cell_length_c 5.30782536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35057797
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4684610045398974,
4.4818703734799845,
4.2391097128511855e-16
],
[
4.9571619333604096,
3.574392535990873,
4.668865360432
],
[
2.451150406306651,
1.7332856950080233,
4.638700651104
],
[
2.451150406306651,
1.7332856950080233,
1.5782633488959998
],
[
... | [
[
4.974886,
0,
3.0462391080114894e-16
],
[
0.032476999956059995,
5.307726000532901,
3.250105668778574e-16
],
[
0,
0,
6.216964
]
] | [
3,
3,
3,
3,
3,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.525974 | 1.8951 | 0.028972 | 6 | 6 | [
"Cu",
"Li",
"O",
"P"
] |
mp-1114639 | mp-1114639 | Rb3YI6 | # generated using pymatgen
data_Rb3YI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19375994
_cell_length_b 9.19375994
_cell_length_c 9.19375994
_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_Rb3YI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.00194000
_cell_length_b 13.00194000
_cell_length_c 13.00194000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.654009888111899,
1.876668389220075,
4.596879969999998
],
[
7.962029664335697,
5.630005167660223,
13.790639909999998
],
[
5.308019776223798,
3.75333677844015,
9.193759939999998
],
[
0,
0,
0
],
[
3.8884801234089377,
5.760869007777317,
6.7... | [
[
7.962029664335697,
0,
4.596879969999999
],
[
2.6540098881118976,
7.506673556880297,
4.596879969999999
],
[
0,
0,
9.19375994
]
] | [
37,
37,
37,
39,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.646916 | 3.2914 | 0.059229 | 225 | 225 | [
"I",
"Rb",
"Y"
] |
mp-1215924 | mp-1215924 | YSbTe3 | # generated using pymatgen
data_YSbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35014331
_cell_length_b 4.35014300
_cell_length_c 10.73297057
_cell_angle_alpha 78.30784509
_cell_angle_beta 101.69215453
_cell_angle_gamma 119.99999000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YSbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35014315
_cell_length_b 4.35014315
_cell_length_c 31.30493100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7930223697661165,
2.252436897712638,
3.137500172768482
],
[
2.5140093567344644,
1.4929108370015425,
9.317889762496113
],
[
1.3613105464487272,
0.8083974331878689,
4.154918230258354
],
[
4.943256205519838,
2.935491566238852,
8.312372091255789
],
[
... | [
[
4.259880707737695,
0,
0.8815710666101407
],
[
2.038721268159695,
3.740346890921019,
0.8815710656938212
],
[
0,
0,
10.732970863835044
]
] | [
39,
51,
52,
52,
52
] | [
1,
1,
1
] | -1.002323 | 0.8608 | 0.032255 | 160 | 160 | [
"Sb",
"Te",
"Y"
] |
mp-1078405 | mp-1078405 | Ba2ThCu2Se5 | # generated using pymatgen
data_Ba2ThCu2Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45914845
_cell_length_b 7.45914845
_cell_length_c 9.85832859
_cell_angle_alpha 65.37921492
_cell_angle_beta 65.37921492
_cell_angle_gamma 33.52711814
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2ThCu2Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.28431601
_cell_length_b 4.30277800
_cell_length_c 9.85832859
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.79172326
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.2845531956329943,
2.3438642973474626,
4.001587061628759
],
[
4.512993620257347,
4.455739705331528,
9.147418692744207
],
[
0,
0,
0
],
[
2.6159108336552026,
1.2582259230717319,
7.800338663090965
],
[
3.181635982235138,
5.541378079607257,
... | [
[
4.1926059438279335,
0,
0.9674471278219001
],
[
1.6049408720624065,
6.799604002678987,
2.61312950369339
],
[
0,
0,
9.568429122857674
]
] | [
56,
56,
90,
29,
29,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.671457 | 0.7546 | 0 | 12 | 12 | [
"Ba",
"Cu",
"Se",
"Th"
] |
mp-8684 | mp-8684 | Cs2VAgS4 | # generated using pymatgen
data_Cs2VAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.35757780
_cell_length_b 12.76447817
_cell_length_c 7.77633603
_cell_angle_alpha 85.01131182
_cell_angle_beta 62.33450548
_cell_angle_gamma 32.65418270
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2VAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87592800
_cell_length_b 14.39996800
_cell_length_c 24.84353200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.8774653597328927,
0,
9.134961258859686
],
[
4.699783349033304,
7.199984000311689,
5.658185634761997
],
[
3.877465360337662,
3.5999920001558436,
2.752722172672498
],
[
1.8407004459096479,
3.5999920001558454,
11.364201816792017
],
[
2.85908290312... | [
[
5.7181658050377715,
0,
1.3524458083143436
],
[
2.8590829037284244,
7.199984000311691,
0.6762229085450707
],
[
0,
0,
12.764478176762275
]
] | [
55,
55,
55,
55,
23,
23,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.234269 | 1.3958 | 0 | 70 | 70 | [
"Ag",
"Cs",
"S",
"V"
] |
mp-862883 | mp-862883 | CaPmHg2 | # generated using pymatgen
data_CaPmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37068531
_cell_length_b 5.37068531
_cell_length_c 5.37068531
_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_CaPmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59529600
_cell_length_b 7.59529600
_cell_length_c 7.59529600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.100766609461268,
2.192573096426882,
5.370685309999999
],
[
0,
0,
0
],
[
4.651149914191902,
3.288859644640323,
8.056027964999998
],
[
1.550383304730634,
1.096286548213441,
2.6853426549999995
]
] | [
[
4.651149914191903,
0,
2.6853426549999995
],
[
1.550383304730633,
4.385146192853764,
2.685342655
],
[
0,
0,
5.370685309999999
]
] | [
20,
61,
80,
80
] | [
1,
1,
1
] | -0.546398 | 0 | 0 | 225 | 225 | [
"Pm",
"Ca",
"Hg"
] |
mp-1205499 | mp-1205499 | Pr2ScSi2 | # generated using pymatgen
data_Pr2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42948900
_cell_length_b 7.42948900
_cell_length_c 4.48030000
_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_Pr2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42948900
_cell_length_b 7.42948900
_cell_length_c 4.48030000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2401499999999994,
5.036547176456999,
1.3218026764570001
],
[
2.2401499999999994,
2.3929418235429996,
6.107686323543001
],
[
2.24015,
1.3218026764569997,
2.392941823543
],
[
2.2401499999999994,
6.107686323543001,
5.036547176457
],
[
0,
0,
... | [
[
4.4803,
0,
2.7433925271099433e-16
],
[
-4.549249961575235e-16,
7.429489,
4.549249961575235e-16
],
[
0,
0,
7.429489
]
] | [
59,
59,
59,
59,
21,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.660599 | 0 | 0 | 127 | 127 | [
"Pr",
"Sc",
"Si"
] |
mp-5765 | mp-5765 | Nd(BC)2 | # generated using pymatgen
data_Nd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39550500
_cell_length_b 5.39550500
_cell_length_c 3.82414700
_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_Nd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39550500
_cell_length_b 5.39550500
_cell_length_c 3.82414700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.651896982008385e-16,
2.6977525,
2.6977525
],
[
0,
0,
0
],
[
1.9120735,
0.7441480495999999,
3.4419005496000006
],
[
1.9120734999999998,
3.4419005495999997,
4.6513569504
],
[
1.9120734999999998,
4.651356950399999,
1.9536044504000005
],... | [
[
3.824147,
0,
2.3416146915094765e-16
],
[
-3.30379396401677e-16,
5.395505,
3.30379396401677e-16
],
[
0,
0,
5.395505
]
] | [
60,
60,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.409283 | 0 | 0 | 127 | 127 | [
"B",
"C",
"Nd"
] |
mp-980645 | mp-980645 | YErRh2 | # generated using pymatgen
data_YErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84316385
_cell_length_b 4.84316385
_cell_length_c 4.84316385
_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_YErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84926800
_cell_length_b 6.84926800
_cell_length_c 6.84926800
_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
],
[
2.7962019525269644,
1.9772133621988808,
4.84316385
],
[
4.194302928790447,
2.9658200432983204,
7.264745774999999
],
[
1.3981009762634817,
0.9886066810994393,
2.4215819249999995
]
] | [
[
4.194302928790447,
0,
2.4215819249999995
],
[
1.3981009762634817,
3.9544267243977607,
2.421581925
],
[
0,
0,
4.843163849999999
]
] | [
39,
68,
45,
45
] | [
1,
1,
1
] | -0.887716 | 0 | 0.011662 | 225 | 225 | [
"Er",
"Rh",
"Y"
] |
mp-979981 | mp-979981 | AcYbGa2 | # generated using pymatgen
data_AcYbGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38740980
_cell_length_b 5.38740980
_cell_length_c 5.38740980
_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_AcYbGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61894801
_cell_length_b 7.61894801
_cell_length_c 7.61894801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.110422498264828,
2.1994008408782633,
5.387409799999999
],
[
0,
0,
0
],
[
4.665633747397242,
3.2991012613173942,
8.081114699999999
],
[
1.555211249132414,
1.099700420439132,
2.693704899999999
]
] | [
[
4.665633747397242,
0,
2.6937048999999993
],
[
1.555211249132413,
4.398801681756525,
2.6937048999999993
],
[
0,
0,
5.3874097999999995
]
] | [
89,
70,
31,
31
] | [
1,
1,
1
] | -0.467551 | 0 | 0 | 225 | 225 | [
"Ac",
"Ga",
"Yb"
] |
mp-1104742 | mp-1104742 | Ho(MnGe)6 | # generated using pymatgen
data_Ho(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17765900
_cell_length_b 5.17765855
_cell_length_c 8.17001600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999646
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17765877
_cell_length_b 5.17765877
_cell_length_c 8.17001600
_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
],
[
2.58882952602071,
1.215252379264505e-17,
2.042700080384001
],
[
1.2944149880103428,
2.241991975651214,
2.0427000803840003
],
[
3.8832445140310528,
2.241991975651214,
2.042700080384001
],
[
2.58882952602071,
1.215252379264505e-17,... | [
[
5.17765905204142,
0,
1.4667114379049916e-15
],
[
-2.5888290760207346,
4.483983951302428,
3.1704014851677134e-16
],
[
0,
0,
8.170016
]
] | [
67,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.322141 | 0 | 0 | 191 | 191 | [
"Ge",
"Ho",
"Mn"
] |
mp-1070857 | mp-1070857 | NdSiNi4 | # generated using pymatgen
data_NdSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91656945
_cell_length_b 4.91656945
_cell_length_c 3.96954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.16471260
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19877801
_cell_length_b 8.34645601
_cell_length_c 3.96954800
_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
],
[
1.9847739999999998,
2.206384571176472,
1.3742962964442609
],
[
3.969548,
2.8972521208723907,
0.2651326420565807
],
[
3.969548,
1.5155170214805527,
2.483459950831941
],
[
1.984774,
0,
2.458284725
],
[
1.984773999999999... | [
[
3.969548,
0,
2.4306471261308887e-16
],
[
-2.7020418027793716e-16,
4.412769142352944,
-2.1679768571114786
],
[
0,
0,
4.91656945
]
] | [
60,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.547704 | 0 | 0 | 65 | 65 | [
"Nd",
"Ni",
"Si"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.