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-1029322 | mp-1029322 | Te3MoWS | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45206973
_cell_length_b 3.45206973
_cell_length_c 39.44800700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999476
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45206973
_cell_length_b 3.45206973
_cell_length_c 39.44800700
_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,
26.46882373686
],
[
1.7260350017063988,
0.9965266676292692,
37.596278103413
],
[
1.7260350017063988,
0.9965266676292692,
22.771283144736
],
[
1.7260350017063988,
0.9965266676292692,
33.891439629994
],
[
1.7260350017063988,
0.99652666762... | [
[
3.4520700034127985,
0,
9.778918440869502e-16
],
[
-1.7260350017063995,
2.9895800028878075,
2.1137830726389837e-16
],
[
0,
0,
39.448007
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.593764 | 0.2108 | 0.069886 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1078717 | mp-1078717 | La(NiSn)2 | # generated using pymatgen
data_La(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48952600
_cell_length_b 4.48952600
_cell_length_c 10.21316400
_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_La(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48952600
_cell_length_b 4.48952600
_cell_length_c 10.21316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.374520911397205e-16,
2.244763,
2.475323706024
],
[
2.244763,
0,
7.737840293976001
],
[
0,
0,
0
],
[
2.244763,
2.244763,
2.74904182279441e-16
],
[
-1.374520911397205e-16,
2.244763,
6.408627638868001
],
[
2.244763,
0,
3.8... | [
[
4.489526,
0,
2.74904182279441e-16
],
[
-2.74904182279441e-16,
4.489526,
2.74904182279441e-16
],
[
0,
0,
10.213164
]
] | [
57,
57,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.565489 | 0 | 0 | 129 | 129 | [
"La",
"Ni",
"Sn"
] |
mp-13497 | mp-13497 | Er2Mg | # generated using pymatgen
data_Er2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10681960
_cell_length_b 7.10681960
_cell_length_c 7.10681960
_cell_angle_alpha 150.87796313
_cell_angle_beta 150.87796313
_cell_angle_gamma 41.65415608
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57346400
_cell_length_b 3.57346400
_cell_length_c 13.28488801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1337658071570185,
2.282938125787618,
1.1077410782379093
],
[
1.0915549950550305,
1.1678659889696446,
4.202262830549423
],
[
0,
0,
0
]
] | [
[
3.458685923789583,
0,
-0.8984078453209273
],
[
-0.2333651215775347,
3.4508041147572626,
-0.89840784589174
],
[
0,
0,
7.1068196
]
] | [
68,
68,
12
] | [
1,
1,
1
] | -0.027782 | 0 | 0.016851 | 139 | 139 | [
"Er",
"Mg"
] |
mp-22312 | mp-22312 | Nb4FeSi | # generated using pymatgen
data_Nb4FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19482700
_cell_length_b 6.19482700
_cell_length_c 5.09623200
_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_Nb4FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19482700
_cell_length_b 6.19482700
_cell_length_c 5.09623200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.798494615429885e-17,
0.946966034528,
2.053820553926
],
[
5.096232,
2.053820553926,
5.247860965472
],
[
-3.2133880668678107e-16,
5.247860965472,
4.141006446074
],
[
2.5481159999999994,
4.141006446073999,
5.247860965472
],
[
2.548116,
0.9469... | [
[
5.096232,
0,
3.120542103256157e-16
],
[
-3.7932375284108e-16,
6.194827,
3.7932375284108e-16
],
[
0,
0,
6.194827
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.278193 | 0 | 0.047919 | 124 | 124 | [
"Nb",
"Fe",
"Si"
] |
mp-9942 | mp-9942 | Ti2FeS4 | # generated using pymatgen
data_Ti2FeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64157203
_cell_length_b 6.64157203
_cell_length_c 5.90789136
_cell_angle_alpha 64.06871083
_cell_angle_beta 64.06871083
_cell_angle_gamma 29.32432778
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2FeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.85058000
_cell_length_b 3.36221800
_cell_length_c 5.90789136
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.87289104
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9125868151097658,
3.9791065226338134,
0.6684387657773774
],
[
0.6642009574183118,
1.2908004818688805,
2.5386121722348474
],
[
0,
0,
0
],
[
-0.15049078918983833,
4.181723907142934,
-0.5751839785529641
],
[
2.727278561717916,
1.08818309735976... | [
[
3.252727755002887,
0,
-0.8510417277295592
],
[
-0.6759399824748096,
5.269907004502694,
-2.5834793642582174
],
[
0,
0,
6.641572029999999
]
] | [
22,
22,
26,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.409572 | 0 | 0.026136 | 12 | 12 | [
"Ti",
"Fe",
"S"
] |
mp-777047 | mp-777047 | LiTmO2 | # generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39470475
_cell_length_b 5.39470475
_cell_length_c 5.39470373
_cell_angle_alpha 35.77247010
_cell_angle_beta 35.77247010
_cell_angle_gamma 35.77247346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31372969
_cell_length_b 3.31372969
_cell_length_c 15.13218787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.283065568458039,
1.4097593818341314,
3.7150900017161437
],
[
1.1159213546820572,
0.6890650101716504,
1.9369046941051002
],
[
3.4502097822340208,
2.1304537534966124,
5.493275309327188
]
] | [
[
3.1535712351050282,
0,
1.0177381367161435
],
[
1.4125599018110497,
2.819518763668263,
1.0177381367161435
],
[
0,
0,
5.39470373
]
] | [
3,
69,
8,
8
] | [
1,
1,
1
] | -3.280442 | 4.6352 | 0.070295 | 166 | 166 | [
"Li",
"Tm",
"O"
] |
mvc-4385 | mvc-4385 | TaZn2MoO6 | # generated using pymatgen
data_TaZn2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85846800
_cell_length_b 5.39094900
_cell_length_c 5.40205421
_cell_angle_alpha 88.31632659
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TaZn2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39094900
_cell_length_b 7.85846800
_cell_length_c 5.40205421
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.68367341
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6954745,
6.752832813101004e-18,
7.858468
],
[
2.5367545004189065,
5.399721997428358,
3.9292340000000006
],
[
-0.07253400437451882,
5.291117388894081,
5.893851000000001
],
[
2.782316030389904,
2.7314547721211326,
5.893851000000001
],
[
2.4499129... | [
[
5.390949,
0,
3.301004218608312e-16
],
[
-0.15871999958109362,
5.399721997428358,
3.307804198548492e-16
],
[
0,
0,
7.858468
]
] | [
73,
73,
30,
30,
30,
30,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.275876 | 1.7405 | 0.069886 | 11 | 11 | [
"Mo",
"O",
"Ta",
"Zn"
] |
mp-1220999 | mp-1220999 | NaNdF4 | # generated using pymatgen
data_NaNdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18521400
_cell_length_b 7.20586507
_cell_length_c 7.21376916
_cell_angle_alpha 62.55128507
_cell_angle_beta 64.66031928
_cell_angle_gamma 64.69189174
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18521400
_cell_length_b 7.20586507
_cell_length_c 7.21376916
_cell_angle_alpha 62.55128507
_cell_angle_beta 64.66031928
_cell_angle_gamma 64.69189174
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.620106333471203,
2.993392894634022,
4.542666119744339
],
[
3.71791764373927,
0.04179491214948315,
6.681061252211772
],
[
2.627007650216527,
2.587964482568114,
8.867853465112006
],
[
1.8399080201583577,
6.104519661686784,
3.3189743608901807
],
[
... | [
[
5.590112060750625,
0,
2.647171957778039
],
[
1.8354161651530534,
6.125591697124894,
3.3215757206265106
],
[
0,
0,
7.21376916
]
] | [
11,
11,
11,
60,
60,
60,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.958975 | 7.0824 | 0.010571 | 1 | 1 | [
"F",
"Na",
"Nd"
] |
mp-1217689 | mp-1217689 | Tb2AlCu | # generated using pymatgen
data_Tb2AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47105400
_cell_length_b 3.47105400
_cell_length_c 7.45628900
_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_Tb2AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47105400
_cell_length_b 3.47105400
_cell_length_c 7.45628900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.735527,
1.735527,
1.949126138623
],
[
1.735527,
1.735527,
5.507162861377001
],
[
0,
0,
0
],
[
0,
0,
3.7281445
]
] | [
[
3.471054,
0,
2.1254075853838085e-16
],
[
-2.1254075853838085e-16,
3.471054,
2.1254075853838085e-16
],
[
0,
0,
7.456289
]
] | [
65,
65,
13,
29
] | [
1,
1,
1
] | -0.305269 | 0 | 0.029574 | 123 | 123 | [
"Al",
"Cu",
"Tb"
] |
mp-754338 | mp-754338 | Ag2O | # generated using pymatgen
data_Ag2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78034228
_cell_length_b 6.78034228
_cell_length_c 6.78034228
_cell_angle_alpha 123.38706860
_cell_angle_beta 123.04920098
_cell_angle_gamma 84.51119151
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43030800
_cell_length_b 6.46548200
_cell_length_c 10.03697401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.678849696187968e-16,
2.473491484495003e-17,
3.3901711399999996
],
[
2.8306982585908935,
0,
1.865585089804102
],
[
2.830698258590894,
2.473491484495003e-17,
-1.5245860501958972
],
[
0.5852144273268696,
2.717692396337606,
-2.303603766097932
],
[
... | [
[
5.661396517181788,
0,
-3.049172100391795
],
[
-1.6602694039371553,
5.435384792675212,
-3.082621481999967
],
[
0,
0,
6.780342279999999
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.289783 | 0.0145 | 0.032772 | 72 | 72 | [
"Ag",
"O"
] |
mp-1226957 | mp-1226957 | Cd3InAu12 | # generated using pymatgen
data_Cd3InAu12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95465432
_cell_length_b 5.95465432
_cell_length_c 9.77728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000351
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cd3InAu12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95465432
_cell_length_b 5.95465432
_cell_length_c 9.77728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.977327002041981,
1.718960667690618,
9.777289000000001
],
[
0,
0,
2.439902915372
],
[
0,
0,
7.337386084628
],
[
1.5164657308420382e-15,
3.437921335381237,
4.888644500000001
],
[
2.9773270020419815,
3.436308950274942,
4.888644500000002
... | [
[
5.95465400408396,
0,
1.6868161941086485e-15
],
[
-2.9773270020419784,
5.156882003071855,
3.6461741765084797e-16
],
[
0,
0,
9.777289
]
] | [
48,
48,
48,
49,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.127196 | 0 | 0.000722 | 187 | 187 | [
"Au",
"Cd",
"In"
] |
mp-1291005 | mp-1291005 | Mg2FeWO6 | # generated using pymatgen
data_Mg2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23208223
_cell_length_b 5.33566350
_cell_length_c 7.89186282
_cell_angle_alpha 89.97057012
_cell_angle_beta 89.82267791
_cell_angle_gamma 90.10514984
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23208223
_cell_length_b 5.33566350
_cell_length_c 9.45518932
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.42002470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.221189622199335,
0.2104755352600852,
5.757845387156653
],
[
2.6245472328673967,
2.880244610852076,
6.099200148657134
],
[
0.01994519716162601,
5.124676708504224,
2.14670179719116
],
[
2.617560533514782,
2.454790248528739,
1.8060524835822398
],
[
... | [
[
5.23205717325595,
0,
0.016192506375186558
],
[
0.009800591250497481,
5.33565379522106,
-0.002740654389466629
],
[
0,
0,
7.89186282
]
] | [
12,
12,
12,
12,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.409368 | 0 | 0.038022 | 14 | 14 | [
"Fe",
"Mg",
"O",
"W"
] |
mp-6258 | mp-6258 | CeCr2Si2C | # generated using pymatgen
data_CeCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98559300
_cell_length_b 3.98559300
_cell_length_c 5.26171600
_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_CeCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98559300
_cell_length_b 3.98559300
_cell_length_c 5.26171600
_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
],
[
-1.2202359275385243e-16,
1.9927965,
2.630858
],
[
1.9927965,
0,
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],
[
1.9927964999999999,
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4.058882460684
],
[
1.9927964999999999,
1.9927965,
1.2028335393160001
],
[
0,
0,
2.630858
]
] | [
[
3.985593,
0,
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],
[
-2.4404718550770487e-16,
3.985593,
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],
[
0,
0,
5.261716
]
] | [
58,
24,
24,
14,
14,
6
] | [
1,
1,
1
] | -0.468083 | 0 | 0 | 123 | 123 | [
"C",
"Ce",
"Cr",
"Si"
] |
mp-11440 | mp-11440 | HfGa2 | # generated using pymatgen
data_HfGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12859173
_cell_length_b 13.12859173
_cell_length_c 13.12859173
_cell_angle_alpha 162.17715733
_cell_angle_beta 162.17715733
_cell_angle_gamma 25.30907026
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HfGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06743000
_cell_length_b 4.06743000
_cell_length_c 25.61936201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2853082755611305,
1.307913164031512,
7.823621992352919
],
[
0.2962581536172034,
0.3036338176000794,
1.8894008204687802
],
[
3.6232781778930616,
3.713483568125652,
9.979041523339253
],
[
2.692791968326723,
0.7006455288313534,
4.044820351415358
],
[
... | [
[
4.01833207813272,
0,
-0.6300746931357402
],
[
-0.098795746622454,
4.017117385725731,
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],
[
0,
0,
13.12859173
]
] | [
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.454334 | 0 | 0 | 141 | 141 | [
"Ga",
"Hf"
] |
mp-1106184 | mp-1106184 | MnB4 | # generated using pymatgen
data_MnB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36388000
_cell_length_b 5.44368100
_cell_length_c 5.47592335
_cell_angle_alpha 65.18631136
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44368100
_cell_length_b 5.36388000
_cell_length_c 5.47592335
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.81368864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.00293940623999988,
1.3366777011031812,
0.8951698979635879
],
[
2.68487940624,
3.60442764745694,
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],
[
5.36094059376,
3.60442764745694,
2.2962095666641975
],
[
2.67900059376,
1.3366777011031812,
3.6331315729635887
],
[
4.40004... | [
[
5.36388,
0,
3.2844292365052527e-16
],
[
-3.0255544246820093e-16,
4.941105348560121,
-2.2845438853722153
],
[
0,
0,
5.47592335
]
] | [
25,
25,
25,
25,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.289584 | 0 | 0 | 14 | 14 | [
"B",
"Mn"
] |
mp-4995 | mp-4995 | LiSbO3 | # generated using pymatgen
data_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99198800
_cell_length_b 5.27028200
_cell_length_c 8.60878700
_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_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99198800
_cell_length_b 5.27028200
_cell_length_c 8.60878700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4959939999999996,
3.9527115,
6.936796997647
],
[
-2.4203377432139663e-16,
3.9527115,
5.976383502353
],
[
2.495994,
1.3175705,
1.671990002353
],
[
-8.067792477379888e-17,
1.3175705,
2.632403497647
],
[
2.4959939999999996,
3.9527115,
3.48... | [
[
4.991988,
0,
3.056711062790999e-16
],
[
-3.2271169909519553e-16,
5.270282,
3.2271169909519553e-16
],
[
0,
0,
8.608787
]
] | [
3,
3,
3,
3,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.118194 | 2.1517 | 0 | 52 | 52 | [
"Li",
"O",
"Sb"
] |
mp-1095396 | mp-1095396 | NaGe2Pd3 | # generated using pymatgen
data_NaGe2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96859500
_cell_length_b 6.88084906
_cell_length_c 6.88084906
_cell_angle_alpha 64.67997279
_cell_angle_beta 64.29671666
_cell_angle_gamma 64.29671666
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaGe2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96859500
_cell_length_b 7.36171200
_cell_length_c 9.97824600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7410948489236431,
1.4809864179606176,
2.5845188279086795
],
[
6.532473222617987,
4.4429592538818525,
9.827733083429829
],
[
2.8899555529997882,
2.520715894662705,
5.182879920286937
],
[
4.383612518541841,
3.403229777179765,
7.22937199105157
],
[
... | [
[
5.378015470442874,
0,
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],
[
1.8955526010987558,
5.92394567184247,
2.942759215435318
],
[
0,
0,
6.88084906
]
] | [
11,
11,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.500472 | 0 | 0 | 74 | 74 | [
"Ge",
"Na",
"Pd"
] |
mp-1218398 | mp-1218398 | SrBi3Cl3O4 | # generated using pymatgen
data_SrBi3Cl3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.11529794
_cell_length_b 14.11529794
_cell_length_c 14.11529794
_cell_angle_alpha 163.80130273
_cell_angle_beta 163.80130273
_cell_angle_gamma 22.98603550
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_SrBi3Cl3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97740800
_cell_length_b 3.97740800
_cell_length_c 27.66454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.570480583090621,
2.623075895833545,
3.9473120633436616
],
[
3.5852393040529273,
3.658597875090318,
11.077959594707554
],
[
0.29088453717138824,
0.2968364059795996,
2.0440278699217376
],
[
1.3048639446703574,
1.3315631260251475,
9.169199213194112
],
... | [
[
3.937734388080172,
0,
-0.5603769215044613
],
[
-0.07974694582191286,
3.9369267882384102,
-0.5603769212831766
],
[
0,
0,
14.115297939999998
]
] | [
38,
83,
83,
83,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.995012 | 0.28 | 0.028656 | 107 | 107 | [
"Bi",
"Cl",
"O",
"Sr"
] |
mp-1188131 | mp-1188131 | Er3Os | # generated using pymatgen
data_Er3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23719500
_cell_length_b 7.32901100
_cell_length_c 8.98954400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23719500
_cell_length_b 7.32901100
_cell_length_c 8.98954400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
2.0746844100449997,
4.957892716225,
0.5595991140000005
],
[
1.043913089955,
1.293387216225,
3.935172886
],
[
4.162510589955,
2.371118283775,
5.054371114000001
],
[
5.193281910045,
6.035623783775,
8.429944886000001
],
[
4.162510589955,
2.37111... | [
[
6.237195,
0,
3.819180446203938e-16
],
[
-4.487724931032871e-16,
7.329011,
4.487724931032871e-16
],
[
0,
0,
8.989544
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.292494 | 0 | 0 | 62 | 62 | [
"Er",
"Os"
] |
mp-1104731 | mp-1104731 | Ce3Pt2 | # generated using pymatgen
data_Ce3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58317262
_cell_length_b 7.58317262
_cell_length_c 7.58317266
_cell_angle_alpha 72.39985713
_cell_angle_beta 72.39985713
_cell_angle_gamma 72.39985529
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95731411
_cell_length_b 8.95731411
_cell_length_c 16.63851359
_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
],
[
7.062295183416504,
5.57497465957891,
9.64942771401422
],
[
1.8440835241614266,
1.4557192315449856,
2.519627147104315
],
[
3.473971483886441,
4.29594379621176,
8.49380193794832
],
[
6.588847073826134,
2.3816545863121106,
7.320... | [
[
7.22820365610182,
0,
2.2929411005592675
],
[
1.6781750514761105,
7.030693891123895,
2.2929411005592675
],
[
0,
0,
7.58317266
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.836793 | 0 | 0.031002 | 148 | 148 | [
"Ce",
"Pt"
] |
mp-865271 | mp-865271 | LuMgRh2 | # generated using pymatgen
data_LuMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59242378
_cell_length_b 4.59242378
_cell_length_c 4.59242378
_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_LuMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49466799
_cell_length_b 6.49466799
_cell_length_c 6.49466799
_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
],
[
2.6514371056158383,
1.8748491572705912,
4.59242378
],
[
1.3257185528079194,
0.9374245786352963,
2.296211890000001
],
[
3.977155658423758,
2.8122737359058876,
6.888635669999999
]
] | [
[
3.9771556584237584,
0,
2.2962118899999995
],
[
1.3257185528079185,
3.7496983145411833,
2.296211889999999
],
[
0,
0,
4.59242378
]
] | [
71,
12,
45,
45
] | [
1,
1,
1
] | -0.803357 | 0 | 0 | 225 | 225 | [
"Lu",
"Mg",
"Rh"
] |
mp-1213318 | mp-1213318 | EuUO3 | # generated using pymatgen
data_EuUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94366600
_cell_length_b 6.17415500
_cell_length_c 8.54896700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94366600
_cell_length_b 6.17415500
_cell_length_c 8.54896700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0.06579638261999984,
2.7862726684,
2.13724175
],
[
5.87786961738,
3.3878823315999997,
6.41172525
],
[
3.0376293826200005,
0.3008048316,
6.41172525
],
[
2.9060366173799994,
5.8733501684,
2.1372417500000003
],
[
0,
0,
0
],
[
2.97183... | [
[
5.943666,
0,
3.6394457710504763e-16
],
[
-3.780579579094813e-16,
6.174155,
3.780579579094813e-16
],
[
0,
0,
8.548967
]
] | [
63,
63,
63,
63,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.479366 | 0 | 0.019483 | 62 | 62 | [
"Eu",
"O",
"U"
] |
mp-10816 | mp-10816 | NdAgAs2 | # generated using pymatgen
data_NdAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06591600
_cell_length_b 4.06591600
_cell_length_c 10.65990600
_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_NdAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06591600
_cell_length_b 4.06591600
_cell_length_c 10.65990600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2448277537505023e-16,
2.032958,
2.8846984824720003
],
[
2.032958,
0,
7.775207517528
],
[
2.032958,
2.032958,
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],
[
0,
0,
0
],
[
-1.2448277537505023e-16,
2.032958,
8.753818868046
],
[
2.032958,
0,
1... | [
[
4.065916,
0,
2.4896555075010046e-16
],
[
-2.4896555075010046e-16,
4.065916,
2.4896555075010046e-16
],
[
0,
0,
10.659906
]
] | [
60,
60,
47,
47,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.768821 | 0 | 0.005286 | 129 | 129 | [
"Ag",
"As",
"Nd"
] |
mp-31054 | mp-31054 | La3(VN3)2 | # generated using pymatgen
data_La3(VN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39271548
_cell_length_b 10.39271548
_cell_length_c 10.39271548
_cell_angle_alpha 158.30989815
_cell_angle_beta 158.30989815
_cell_angle_gamma 30.86338986
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_La3(VN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91085400
_cell_length_b 3.91085400
_cell_length_c 20.03608201
_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
],
[
3.042583727253501,
3.1563762792974566,
5.489211523290836
],
[
0.6574519371336186,
0.6820406224350446,
3.4318213103551236
],
[
1.4677449474917401,
1.5226385702468554,
7.661454936050332
],
[
2.2322907168953794,
2.315778331485646,
... | [
[
3.841004628921102,
0,
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],
[
-0.14096896453398278,
3.8384169017325016,
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],
[
0,
0,
10.39271548
]
] | [
57,
57,
57,
23,
23,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.513216 | 0 | 0 | 139 | 139 | [
"La",
"N",
"V"
] |
mp-559928 | mp-559928 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21100360
_cell_length_b 9.21100360
_cell_length_c 5.25457300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999715
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21100360
_cell_length_b 9.21100360
_cell_length_c 5.25457300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.94092975,
0.9328978857708469,
4.605506359097703
],
[
1.3136432500000017,
4.454926624921874,
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],
[
1.3136432500000017,
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],
[
1.3136432500000033,
7.044065455265392,
-0.0000049558868822680435
],
... | [
[
5.254573,
0,
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],
[
3.0540352159979085e-15,
7.976963341036239,
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],
[
0,
0,
9.2110036
]
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.241088 | 5.5033 | 0.026092 | 194 | 194 | [
"O",
"Si"
] |
mp-7366 | mp-7366 | Sr(AgSn)2 | # generated using pymatgen
data_Sr(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73362044
_cell_length_b 6.73362044
_cell_length_c 6.73362044
_cell_angle_alpha 138.54020409
_cell_angle_beta 138.54020409
_cell_angle_gamma 60.07665021
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76690400
_cell_length_b 4.76690400
_cell_length_c 11.65846600
_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
],
[
0.6356329996589714,
3.3092406048003613,
1.6795029278343716
],
[
3.184072354603302,
1.1030802016001204,
1.6795029277739968
],
[
1.4425843014388784,
1.6663967866324636,
3.811672080436117
],
[
2.377121052823395,
2.745924019768018,
... | [
[
4.458292032075467,
0,
-1.6873072922561902
],
[
-0.6385866778131936,
4.412320806400482,
-1.6873072921354406
],
[
0,
0,
6.733620439999999
]
] | [
38,
47,
47,
50,
50
] | [
1,
1,
1
] | -0.351275 | 0 | 0 | 139 | 139 | [
"Sr",
"Ag",
"Sn"
] |
mp-989547 | mp-989547 | Rb2NaInCl6 | # generated using pymatgen
data_Rb2NaInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50007374
_cell_length_b 7.50007374
_cell_length_c 7.50007374
_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_Rb2NaInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60670600
_cell_length_b 10.60670600
_cell_length_c 10.60670600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.495254389096563,
4.592838424061867,
11.25011061
],
[
2.165084796365521,
1.530946141353955,
3.7500368699999997
],
[
4.330169592731043,
3.061892282707911,
7.5000737399999995
],
[
0,
0,
0
],
[
5.458313006894853,
1.4664565660955617,
9.45407... | [
[
6.495254389096565,
0,
3.750036870000001
],
[
2.16508479636552,
6.123784565415822,
3.7500368700000006
],
[
0,
0,
7.500073739999999
]
] | [
37,
37,
11,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.985813 | 3.2146 | 0 | 225 | 225 | [
"Cl",
"In",
"Na",
"Rb"
] |
mp-1187241 | mp-1187241 | TaIr3 | # generated using pymatgen
data_TaIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58848030
_cell_length_b 5.58848030
_cell_length_c 4.48947400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000360
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58848030
_cell_length_b 5.58848030
_cell_length_c 4.48947400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1223685000000019,
3.2265104885210563,
2.0272763687048704e-7
],
[
3.3671055000000005,
1.613255244260528,
2.794240251363819
],
[
3.3671055000000014,
4.0465378087101485,
-1.4203231909541256
],
[
3.3671055000000005,
1.5864606879086052,
0.000002893920417417... | [
[
4.489474,
0,
2.7490099819776326e-16
],
[
1.8529375594666824e-15,
4.839765732781585,
-2.7942398459085447
],
[
0,
0,
5.5884803
]
] | [
73,
73,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.689597 | 0 | 0.010992 | 194 | 194 | [
"Ir",
"Ta"
] |
mp-1183803 | mp-1183803 | CeDyMg2 | # generated using pymatgen
data_CeDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39318969
_cell_length_b 5.39318969
_cell_length_c 5.39318969
_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_CeDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62712200
_cell_length_b 7.62712200
_cell_length_c 7.62712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.113759519312214,
2.2017604710898313,
5.393189689999999
],
[
0,
0,
0
],
[
4.670639278968321,
3.3026407066347465,
8.089784535
],
[
1.556879759656107,
1.1008802355449159,
2.696594845
]
] | [
[
4.670639278968322,
0,
2.6965948449999995
],
[
1.5568797596561057,
4.403520942179662,
2.696594845
],
[
0,
0,
5.393189689999999
]
] | [
58,
66,
12,
12
] | [
1,
1,
1
] | -0.01127 | 0 | 0.045915 | 225 | 225 | [
"Ce",
"Dy",
"Mg"
] |
mp-1018666 | mp-1018666 | CeSi2Mo2C | # generated using pymatgen
data_CeSi2Mo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22191000
_cell_length_b 4.22191000
_cell_length_c 5.35139000
_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_CeSi2Mo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22191000
_cell_length_b 4.22191000
_cell_length_c 5.35139000
_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,
2.675695
],
[
2.110955,
2.110955,
3.849190610320001
],
[
2.110955,
2.110955,
1.5021993896800003
],
[
2.110955,
0,
1.2925871419470506e-16
],
[
-1.2925871419470506e-16,
2.110955,
1.2925871419470506e-16
],
[
0,
0,
0
]... | [
[
4.22191,
0,
2.5851742838941013e-16
],
[
-2.5851742838941013e-16,
4.22191,
2.5851742838941013e-16
],
[
0,
0,
5.35139
]
] | [
58,
14,
14,
42,
42,
6
] | [
1,
1,
1
] | -0.485972 | 0 | 0 | 123 | 123 | [
"C",
"Ce",
"Mo",
"Si"
] |
mp-1228183 | mp-1228183 | Ba4Re2NiO12 | # generated using pymatgen
data_Ba4Re2NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84614212
_cell_length_b 5.84639900
_cell_length_c 10.11032340
_cell_angle_alpha 89.99835921
_cell_angle_beta 73.19248187
_cell_angle_gamma 119.99712050
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba4Re2NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84646201
_cell_length_b 5.84646201
_cell_length_c 28.59026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.817669907466851,
3.563272601343204,
11.06812185675901
],
[
2.340593197454182,
1.4335059728939452,
2.3610757349655733
],
[
7.129629833104641,
4.366773380924911,
6.724500007290121
],
[
1.0463423638785787,
0.6411225507841765,
6.645052164511172
],
[
... | [
[
5.596753477106032,
0,
1.6906227395531304
],
[
2.542814050641689,
4.985362095039509,
1.6904553151268387
],
[
0,
0,
10.1103234
]
] | [
56,
56,
56,
56,
75,
75,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.605882 | 1.8907 | 0 | 160 | 160 | [
"Ba",
"Ni",
"O",
"Re"
] |
mp-1105945 | mp-1105945 | Sm3Ni | # generated using pymatgen
data_Sm3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40233000
_cell_length_b 6.91946800
_cell_length_c 9.77127300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sm3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40233000
_cell_length_b 6.91946800
_cell_length_c 9.77127300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.06044905924,
1.23567859544,
5.517290671812001
],
[
1.1407159407599998,
4.69541259544,
9.139618828188
],
[
4.34188094076,
5.683789404560001,
0.6316541718120006
],
[
5.26161405924,
2.22405540456,
4.253982328188001
],
[
4.34188094076,
5.683789... | [
[
6.40233,
0,
3.920296470792537e-16
],
[
-4.236952169001269e-16,
6.919468,
4.236952169001269e-16
],
[
0,
0,
9.771273
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.193658 | 0 | 0 | 62 | 62 | [
"Ni",
"Sm"
] |
mp-19097 | mp-19097 | FeBO3 | # generated using pymatgen
data_FeBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67427287
_cell_length_b 4.67427081
_cell_length_c 5.59185044
_cell_angle_alpha 114.70551514
_cell_angle_beta 65.29446398
_cell_angle_gamma 119.99815478
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67433754
_cell_length_b 4.67433754
_cell_length_c 14.69255651
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0000016738751697036133,
0.000003902602172812214,
5.5918485513085185
],
[
2.9601961491310806,
1.9512971838039346,
4.74960567134203
],
[
4.440309474070804,
2.926951629609161,
7.124411706829368
],
[
1.4800844980665266,
0.9756466406008811,
2.37480718132998... | [
[
4.246520476308887,
0,
1.9537399617912021
],
[
1.6738751697036134,
3.9026021728122147,
1.9536286904704097
],
[
0,
0,
5.591846597679828
]
] | [
26,
26,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.270361 | 1.5459 | 0 | 167 | 167 | [
"Fe",
"B",
"O"
] |
mp-3102 | mp-3102 | TaCuS3 | # generated using pymatgen
data_TaCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51050700
_cell_length_b 9.61262100
_cell_length_c 11.95122600
_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_TaCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51050700
_cell_length_b 9.61262100
_cell_length_c 11.95122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6328802499999995,
5.836149038214,
7.541295313356
],
[
0.8776267499999998,
3.776471961786,
4.4099306866440005
],
[
2.63288025,
1.029838538214,
10.385543686644
],
[
0.8776267499999995,
8.582782461786001,
1.5656823133560007
],
[
2.6328802499999995... | [
[
3.510507,
0,
2.1495655804671887e-16
],
[
-5.886032769533316e-16,
9.612621,
5.886032769533316e-16
],
[
0,
0,
11.951226
]
] | [
73,
73,
73,
73,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.067523 | 0.4201 | 0 | 62 | 62 | [
"Ta",
"Cu",
"S"
] |
mp-30043 | mp-30043 | CeSi2Ru3 | # generated using pymatgen
data_CeSi2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62979433
_cell_length_b 5.62979433
_cell_length_c 3.60080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000385
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeSi2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62979433
_cell_length_b 5.62979433
_cell_length_c 3.60080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
6.222119300095766e-16,
1.6251815729046908,
2.814897274204365
],
[
1.244423860019153e-15,
3.2503631458093816,
2.184087295163248e-7
],
[
1.8004045000000009,
2.437772359357036,
1.4074487463065475
],
[
1.8004045000000017,
4.875544718... | [
[
3.600809,
0,
2.2048596080954908e-16
],
[
1.8666357900287294e-15,
4.875544718714072,
-2.814896837386905
],
[
0,
0,
5.62979433
]
] | [
58,
14,
14,
44,
44,
44
] | [
1,
1,
1
] | -0.685874 | 0 | 0.028891 | 191 | 191 | [
"Ce",
"Si",
"Ru"
] |
mp-978640 | mp-978640 | Sm(Mo3S4)2 | # generated using pymatgen
data_Sm(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51521631
_cell_length_b 6.51521631
_cell_length_c 6.51521667
_cell_angle_alpha 88.98384790
_cell_angle_beta 88.98384790
_cell_angle_gamma 88.98383761
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13184054
_cell_length_b 9.13184054
_cell_length_c 11.48306846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
5.104142921265286,
2.853785780797564,
3.91945977729864
],
[
3.866664657821,
5.0536395053366965,
3.0113396279428386
],
[
3.707641582027288,
2.7351868742885665,
1.5734531399167049
],
[
2.920062679137327,
3.7780157457892214,
5.1... | [
[
6.514191697539225,
0,
0.11554260599903132
],
[
0.11351256362538899,
6.513202620077788,
0.11554260599903132
],
[
0,
0,
6.51521667
]
] | [
62,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.175635 | 0 | 0 | 148 | 148 | [
"Mo",
"S",
"Sm"
] |
mp-26691 | mp-26691 | Li3Ni(PO4)2 | # generated using pymatgen
data_Li3Ni(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94533128
_cell_length_b 4.94533128
_cell_length_c 6.24397606
_cell_angle_alpha 89.90582562
_cell_angle_beta 89.90582562
_cell_angle_gamma 66.51386397
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Ni(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27076801
_cell_length_b 5.42398400
_cell_length_c 6.24397606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11261919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4580813523444265,
2.2678201296913802,
3.1301164349444313
],
[
5.718131168657242,
3.74996758237196,
1.6789089952022138
],
[
1.198031536031612,
0.7856726770107995,
4.581323874686649
],
[
3.4580813523444265,
2.2678201296913802,
0.008128404944431403
],
... | [
[
4.945324599859902,
0,
0.008128404944431403
],
[
1.9708381048289516,
4.5356402593827605,
0.008128404944431402
],
[
0,
0,
6.24397606
]
] | [
3,
3,
3,
28,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.395794 | 0.1937 | 0.060818 | 12 | 12 | [
"Li",
"Ni",
"O",
"P"
] |
mp-1183959 | mp-1183959 | Eu2Mg | # generated using pymatgen
data_Eu2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74856266
_cell_length_b 6.74856266
_cell_length_c 9.40922401
_cell_angle_alpha 69.04224748
_cell_angle_beta 69.04224748
_cell_angle_gamma 33.74905362
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Eu2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.91597599
_cell_length_b 3.91790200
_cell_length_c 9.40922401
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.94850435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.244295601378928e-16,
1.9270392214988177,
0.11549046008842272
],
[
1.6125714390414642e-15,
5.8682948741599805,
0.4149643943530858
],
[
1.958950999019277,
0.1216192156801132,
6.580437303271216
],
[
1.9589509990192782,
4.062874868341278,
6.87991123753587... | [
[
3.9179019980385545,
0,
2.3990230706354677e-16
],
[
-1.9589509990192757,
5.989914089840094,
-2.4138223123757006
],
[
0,
0,
9.40922401
]
] | [
63,
63,
63,
63,
12,
12
] | [
1,
1,
1
] | -0.009077 | 0 | 0.042483 | 12 | 12 | [
"Eu",
"Mg"
] |
mp-694 | mp-694 | VSe2 | # generated using pymatgen
data_VSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35380583
_cell_length_b 3.35380583
_cell_length_c 7.00042700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999666
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35380583
_cell_length_b 3.35380583
_cell_length_c 7.00042700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0,
0,
0
],
[
9.792885023955892e-17,
1.9363206661757781,
1.5755511027550002
],
[
1.6769029996569045,
0.968160333087889,
5.424875897245
]
] | [
[
3.353805999313808,
0,
9.500559172138766e-16
],
[
-1.676902999656904,
2.904480999263667,
2.0536137873356161e-16
],
[
0,
0,
7.000427
]
] | [
23,
34,
34
] | [
1,
1,
1
] | -1.006306 | 0 | 0 | 164 | 164 | [
"V",
"Se"
] |
mp-569018 | mp-569018 | Mg3Bi2 | # generated using pymatgen
data_Mg3Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72210038
_cell_length_b 4.72210038
_cell_length_c 7.44895700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000535
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72210038
_cell_length_b 4.72210038
_cell_length_c 7.44895700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3610499990731504,
1.363152999510604,
2.7625499888480007
],
[
0,
0,
0
],
[
1.6139127068375097e-16,
2.726305999021208,
4.686407011152001
],
[
2.3610499990731504,
1.363152999510604,
5.805218005681001
],
[
1.6139127068375097e-16,
2.726305999021... | [
[
4.722099998146301,
0,
1.337662060904066e-15
],
[
-2.3610499990731504,
4.089458998531812,
2.89145255780975e-16
],
[
0,
0,
7.448957
]
] | [
12,
12,
12,
83,
83
] | [
1,
1,
1
] | -0.196761 | 0 | 0 | 164 | 164 | [
"Mg",
"Bi"
] |
mp-1287027 | mp-1287027 | Na(CoO2)3 | # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99804330
_cell_length_b 4.96034404
_cell_length_c 5.94600766
_cell_angle_alpha 73.49623942
_cell_angle_beta 98.09163471
_cell_angle_gamma 119.73297114
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96034404
_cell_length_b 8.68006480
_cell_length_c 5.94600766
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.50376058
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.378027617937094,
2.8999270105413895,
3.6768516343638495
],
[
2.377505376109738,
1.4268853844044112,
0.7048566438243897
],
[
4.755358643145821,
2.8980781568528076,
7.354252766315507
],
[
2.3767092949742636,
4.335288477701203,
6.649199535415273
],
[
... | [
[
4.755983280248819,
0,
1.4091259820034545
],
[
2.3768959587340737,
4.340032132822378,
0.7035080071312317
],
[
0,
0,
5.94600766
]
] | [
11,
27,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.338134 | 1.3145 | 0.035163 | 5 | 5 | [
"Co",
"Na",
"O"
] |
mp-956 | mp-956 | U3Si | # generated using pymatgen
data_U3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00078790
_cell_length_b 6.00078790
_cell_length_c 6.00078790
_cell_angle_alpha 119.86736631
_cell_angle_beta 119.86736631
_cell_angle_gamma 90.22988222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01281400
_cell_length_b 6.01281400
_cell_length_c 8.46935400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3... | [
[
0.0069688213653724684,
3.677147250547582,
-0.012038153146315178
],
[
1.7369117502165068,
1.225715750182527,
3.000393950054951
],
[
-2.4279606919653203,
3.794967951318127,
1.4821427335591806
],
[
4.171841263547199,
1.1078950494119824,
1.5062130633494561
... | [
[
5.203766429284149,
0,
-2.9883557966888317
],
[
-3.459885857702269,
4.902863000730109,
-0.024076306402532256
],
[
0,
0,
6.0007879
]
] | [
92,
92,
92,
92,
92,
92,
14,
14
] | [
1,
1,
1
] | -0.226057 | 0 | 0 | 140 | 140 | [
"U",
"Si"
] |
mp-1183951 | mp-1183951 | Cs3Pb4Au | # generated using pymatgen
data_Cs3Pb4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08261300
_cell_length_b 7.54190200
_cell_length_c 14.09632000
_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_Cs3Pb4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08261300
_cell_length_b 7.54190200
_cell_length_c 14.09632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1759474842289999,
0,
10.62621480928
],
[
1.1759474842289999,
0,
3.47010519072
],
[
3.084414217983,
3.770951,
7.04816
],
[
3.9981987820170004,
0,
2.448190670375983e-16
],
[
5.906665515771,
3.770951,
3.578054809280001
],
[
5.90666... | [
[
7.082613,
0,
4.3368496700247166e-16
],
[
-4.6180830718915105e-16,
7.541902,
4.6180830718915105e-16
],
[
0,
0,
14.09632
]
] | [
55,
55,
55,
55,
55,
55,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79
] | [
1,
1,
1
] | -0.268835 | 0.7054 | 0 | 59 | 59 | [
"Au",
"Cs",
"Pb"
] |
mp-1025237 | mp-1025237 | Ba2RuO4 | # generated using pymatgen
data_Ba2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34549427
_cell_length_b 7.34549427
_cell_length_c 7.34549427
_cell_angle_alpha 147.90653665
_cell_angle_beta 147.90653665
_cell_angle_gamma 46.02335597
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06090200
_cell_length_b 4.06090200
_cell_length_c 13.52195600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2733516209730251,
1.3834384661006909,
4.427073843753973
],
[
2.3064552436476284,
2.505858438349894,
0.6733808880958037
],
[
0,
0,
0
],
[
0.5499084517018371,
0.597450454680272,
1.9118720099701518
],
[
3.0298984129188162,
3.2918464497703113,
... | [
[
3.902675291698851,
0,
-1.1225197690163469
],
[
-0.32286842707819735,
3.8892969044505854,
-1.1225197691338769
],
[
0,
0,
7.3454942700000005
]
] | [
56,
56,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.391294 | 0 | 0.000604 | 139 | 139 | [
"Ba",
"Ru",
"O"
] |
mp-1185460 | mp-1185460 | LaGd3 | # generated using pymatgen
data_LaGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37129635
_cell_length_b 7.37129635
_cell_length_c 5.88445400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37129635
_cell_length_b 7.37129635
_cell_length_c 5.88445400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.413340500000001,
2.127909898431469,
3.6856482919879583
],
[
1.4711135000000015,
4.25581979686294,
2.3397591743232365e-7
],
[
1.4711135000000004,
1.0555560888466244,
1.8282768921855037
],
[
1.4711135000000015,
4.272623901330851,
3.685652095547946
],
... | [
[
5.884454,
0,
3.6031888779149195e-16
],
[
2.4440547693814643e-15,
6.3837296952944085,
-3.6856478240361237
],
[
0,
0,
7.371296349999999
]
] | [
57,
57,
64,
64,
64,
64,
64,
64
] | [
1,
1,
1
] | 0.015738 | 0 | 0.015738 | 194 | 194 | [
"Gd",
"La"
] |
mp-15837 | mp-15837 | Nb5Se4 | # generated using pymatgen
data_Nb5Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29205732
_cell_length_b 7.29205732
_cell_length_c 7.29205732
_cell_angle_alpha 93.21214392
_cell_angle_beta 93.21214392
_cell_angle_gamma 152.61474041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb5Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01944000
_cell_length_b 10.01944000
_cell_length_c 3.45225200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7976818790181108,
2.2770662947023648,
7.20560247628652
],
[
1.138057190418165,
0.5095327358928546,
2.620947865120222
],
[
3.8931491199432027,
6.575281233890578,
5.896899724514568
],
[
3.233524431343257,
4.807747675081067,
1.3122451133482682
],
[
... | [
[
3.3541375406004037,
0,
0.8171935131774459
],
[
1.6770687697609643,
7.084813969783432,
0.4085967564573447
],
[
0,
0,
7.292057319999999
]
] | [
41,
41,
41,
41,
41,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.879305 | 0 | 0.007216 | 87 | 87 | [
"Nb",
"Se"
] |
mp-864803 | mp-864803 | NaAcAu2 | # generated using pymatgen
data_NaAcAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31518874
_cell_length_b 5.31518874
_cell_length_c 5.31518874
_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_NaAcAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51681200
_cell_length_b 7.51681200
_cell_length_c 7.51681200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0687256498326683,
2.169916716597775,
5.315188740000002
],
[
1.534362824916334,
1.084958358298887,
2.6575943700000004
],
[
4.6030884747490015,
3.254875074896662,
7.972783110000002
]
] | [
[
4.603088474749002,
0,
2.657594370000001
],
[
1.534362824916333,
4.339833433195548,
2.6575943700000004
],
[
0,
0,
5.31518874
]
] | [
11,
89,
79,
79
] | [
1,
1,
1
] | -0.608434 | 0 | 0 | 225 | 225 | [
"Ac",
"Au",
"Na"
] |
mp-1542940 | mp-1542940 | TiTlPS5 | # generated using pymatgen
data_TiTlPS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76725864
_cell_length_b 7.12507077
_cell_length_c 9.82685487
_cell_angle_alpha 111.15035208
_cell_angle_beta 100.55542855
_cell_angle_gamma 90.13700990
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TiTlPS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.32980403
_cell_length_b 7.12507077
_cell_length_c 6.76725864
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.38187242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.189208632712753,
1.8309985170588217,
-1.329592528845795
],
[
2.9671535856211197,
4.79553920305866,
7.345932442319415
],
[
4.449615918897657,
4.7298437081014155,
1.475281371498675
],
[
1.7067462994362148,
1.8966940120160667,
4.541058541974945
],
[
... | [
[
6.652744110397011,
0,
-1.2396714493092604
],
[
-0.4963818920631386,
6.626537720117482,
-2.57084350721712
],
[
0,
0,
9.82685487
]
] | [
22,
22,
81,
81,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.033715 | 1.1811 | 0 | 12 | 12 | [
"P",
"S",
"Ti",
"Tl"
] |
mp-1220099 | mp-1220099 | Ni4(SnSb3)3 | # generated using pymatgen
data_Ni4(SnSb3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00026310
_cell_length_b 8.00026310
_cell_length_c 9.17872618
_cell_angle_alpha 54.98759180
_cell_angle_beta 54.98759180
_cell_angle_gamma 71.46818134
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ni4(SnSb3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.98820601
_cell_length_b 9.34469601
_cell_length_c 9.17872618
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.97701227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.820552844634839,
6.547318089650741,
-1.4640934821288558
],
[
1.9090430200706752,
3.2716935954417687,
1.2645675646350394
],
[
3.7708578234238894,
0.019372779424369997,
-1.368180278521802
],
[
5.666715610767108,
3.268175441045121,
-4.074498199596019
],... | [
[
7.5176319935845894,
0,
-2.733933875915088
],
[
-3.694467064188941,
6.551497945339867,
-2.7235956037329303
],
[
0,
0,
8.0002631
]
] | [
28,
28,
28,
28,
50,
50,
50,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.251519 | 0 | 0.002954 | 8 | 8 | [
"Ni",
"Sb",
"Sn"
] |
mp-1111493 | mp-1111493 | K3ErCl6 | # generated using pymatgen
data_K3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89527289
_cell_length_b 7.89527289
_cell_length_c 7.89527289
_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_K3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16560200
_cell_length_b 11.16560200
_cell_length_c 11.16560200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.279168964183524,
1.6116158300440924,
3.9476364449999983
],
[
6.837506892550581,
4.834847490132275,
11.842909335
],
[
4.558337928367054,
3.2232316600881834,
7.895272889999999
],
[
0,
0,
0
],
[
3.3432309034781036,
4.941652494420957,
5.790... | [
[
6.837506892550582,
0,
3.947636444999999
],
[
2.2791689641835258,
6.446463320176367,
3.9476364450000005
],
[
0,
0,
7.895272889999999
]
] | [
19,
19,
19,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.429643 | 4.7026 | 0.068708 | 225 | 225 | [
"Cl",
"Er",
"K"
] |
mp-1247332 | mp-1247332 | Mg3CrN3 | # generated using pymatgen
data_Mg3CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87017500
_cell_length_b 6.87101607
_cell_length_c 4.41296300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99156767
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87059553
_cell_length_b 6.87059553
_cell_length_c 4.41296300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1032407499999999,
4.925957407725611,
1.6485469042993546
],
[
1.1032407499999999,
4.914235412147607,
-1.6538927160022516
],
[
1.1032407499999999,
2.060072294941192,
0.007127395487456843
],
[
3.30972225,
1.0242941547128428,
1.7882573384652105
],
[
... | [
[
4.412963,
0,
2.7021605063528507e-16
],
[
-3.643478265030895e-16,
5.950251562438454,
-3.4342118272354347
],
[
0,
0,
6.87101607
]
] | [
12,
12,
12,
12,
12,
12,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.792191 | 0 | 0.045056 | 194 | 194 | [
"Cr",
"Mg",
"N"
] |
mp-16504 | mp-16504 | HoAl4Ni | # generated using pymatgen
data_HoAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94316033
_cell_length_b 7.94316033
_cell_length_c 6.62939900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.47802655
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04763400
_cell_length_b 15.36202601
_cell_length_c 6.62939900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4521924018937398,
1.65734975,
5.158980188595429
],
[
0.46185794038941225,
4.97204925,
1.7528940829866904
],
[
1.9570251711415754,
4.8385821485290495e-32,
-0.5156430292089408
],
[
1.9570251711415758,
3.3146995,
-0.5156430292089406
],
[
3.6165394... | [
[
3.914050342283151,
0,
-1.0312860584178818
],
[
1.0660886685643644e-15,
6.629399,
4.0593361328103325e-16
],
[
0,
0,
7.94316033
]
] | [
67,
67,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.548302 | 0 | 0 | 63 | 63 | [
"Al",
"Ho",
"Ni"
] |
mp-1059256 | mp-1059256 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76559035
_cell_length_b 3.76559035
_cell_length_c 5.94814400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000608
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
... | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76559035
_cell_length_b 3.76559035
_cell_length_c 5.94814400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
... | [
[
-4.3541429735599144e-16,
2.174064668828597,
4.461108
],
[
1.882795001972688,
1.0870323344142983,
1.487036000000001
]
] | [
[
3.7655900039453765,
0,
1.066704831997347e-15
],
[
-1.8827950019726882,
3.261097003242895,
2.305759084513831e-16
],
[
0,
0,
5.948144
]
] | [
59,
59
] | [
1,
1,
1
] | 0.028937 | 0 | 0.028937 | 194 | 194 | [
"Pr"
] |
mp-1207628 | mp-1207628 | YGe2Pd | # generated using pymatgen
data_YGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34684300
_cell_length_b 8.83024400
_cell_length_c 9.55070768
_cell_angle_alpha 117.53447097
_cell_angle_beta 103.15384291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34684300
_cell_length_b 8.83024400
_cell_length_c 16.37057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6138015329468094,
6.195450106938248,
1.6338092634894181
],
[
0.6650205265792555,
1.5762870442066634,
2.8456381451985275
],
[
-0.7263419515594453,
5.917307406035921,
6.442672771077704
],
[
-0.22762889058601177,
1.8544297451089895,
-0.9740295687229109
... | [
[
4.232792901671521,
0,
-0.9891957936668453
],
[
-0.9539708421454571,
7.771737151144912,
-4.082064475897738
],
[
0,
0,
9.55070767825253
]
] | [
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.769371 | 0 | 0 | 71 | 71 | [
"Ge",
"Pd",
"Y"
] |
mp-974326 | mp-974326 | OsRu3 | # generated using pymatgen
data_OsRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47079350
_cell_length_b 5.47079350
_cell_length_c 4.32266800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999390
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_OsRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47079350
_cell_length_b 5.47079350
_cell_length_c 4.32266800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2420010000000006,
1.5792821470276668,
2.7353965818615977
],
[
1.0806670000000012,
3.158564294055333,
-3.362768028676746e-7
],
[
1.0806670000000003,
0.793323959480702,
1.3740772357597002
],
[
1.0806670000000012,
3.1512032599680375,
2.73539914990364
],... | [
[
4.322668,
0,
2.6468707649883454e-16
],
[
1.8139170584652816e-15,
4.737846441083,
-2.7353972544152048
],
[
0,
0,
5.4707935
]
] | [
76,
76,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | 0.000522 | 0 | 0.005245 | 194 | 194 | [
"Os",
"Ru"
] |
mp-1185986 | mp-1185986 | MnBeIr2 | # generated using pymatgen
data_MnBeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13443638
_cell_length_b 4.13443638
_cell_length_c 4.13443638
_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_MnBeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84697600
_cell_length_b 5.84697600
_cell_length_c 5.84697600
_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
],
[
2.387017956940382,
1.6878765841666026,
4.13443638
],
[
3.580526935410573,
2.531814876249903,
6.2016545700000005
],
[
1.193508978470191,
0.8439382920833013,
2.067218190000001
]
] | [
[
3.580526935410573,
0,
2.0672181900000006
],
[
1.1935089784701909,
3.375753168333204,
2.06721819
],
[
0,
0,
4.1344363799999995
]
] | [
25,
4,
77,
77
] | [
1,
1,
1
] | -0.361922 | 0 | 0 | 225 | 225 | [
"Be",
"Ir",
"Mn"
] |
mp-755424 | mp-755424 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55069700
_cell_length_b 5.58061997
_cell_length_c 7.35333912
_cell_angle_alpha 73.82823197
_cell_angle_beta 72.68221872
_cell_angle_gamma 71.24878022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55069700
_cell_length_b 5.58061997
_cell_length_c 7.35333912
_cell_angle_alpha 73.82823197
_cell_angle_beta 72.68221872
_cell_angle_gamma 71.24878022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0482501400612696,
1.660426889762818,
2.1880996932724077
],
[
4.400659751139172,
3.4886550071506655,
4.509461639940737
],
[
2.4332892197545233,
1.7463975902719155,
6.153762712145933
],
[
4.38678972843501,
3.579738821800323,
8.288308344205468
],
[
... | [
[
5.299075388272119,
0,
1.652282425984644
],
[
1.3944872037172171,
5.175216741457845,
1.5543025339894987
],
[
0,
0,
7.35333912
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.226536 | 0.1834 | 0.063667 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1094642 | mp-1094642 | Mg2Ga | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09144383
_cell_length_b 8.09144383
_cell_length_c 5.13077000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.46705726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02306800
_cell_length_b 15.89801600
_cell_length_c 5.13077000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.30487908047893136,
1.2826925,
1.603328968666069
],
[
2.3237786221748196,
1.2826925,
4.129078404083833
],
[
0.6460735128651315,
3.8480775,
3.3976367858276144
],
[
2.66497305456102,
3.8480775,
5.923386221245378
],
[
1.3152673246015483,
1.2826... | [
[
2.9698521350399503,
0,
-0.5647286400885523
],
[
8.250907447281395e-16,
5.13077,
3.1416905288306327e-16
],
[
0,
0,
8.09144383
]
] | [
12,
12,
12,
12,
31,
31
] | [
1,
1,
1
] | -0.100493 | 0 | 0.036295 | 63 | 63 | [
"Ga",
"Mg"
] |
mp-1288876 | mp-1288876 | VReO4 | # generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59403854
_cell_length_b 5.59400483
_cell_length_c 5.59454486
_cell_angle_alpha 76.40000711
_cell_angle_beta 61.32152132
_cell_angle_gamma 106.55116002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70566202
_cell_length_b 6.69007868
_cell_length_c 6.91909362
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.0012316632336313,
3.2561118822419997,
-1.2726653153038499
],
[
2.1451948591958296,
1.085537039816044,
2.8664787237135685
],
[
-2.228250763608389,
4.225821549042779,
2.8324468281007062
],
[
4.232310769458626,
2.284075335941345,
0.21532529039008017
],
... | [
[
5.437155311359089,
0,
-1.3155262472352918
],
[
-2.2890910854506363,
4.341193096782881,
-2.68458461163332
],
[
0,
0,
5.594684882409846
]
] | [
23,
23,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.211919 | 0 | 0.030468 | 71 | 71 | [
"O",
"Re",
"V"
] |
mp-19955 | mp-19955 | Co2CuGe2 | # generated using pymatgen
data_Co2CuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86476400
_cell_length_b 5.01752700
_cell_length_c 6.68438800
_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_Co2CuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86476400
_cell_length_b 5.01752700
_cell_length_c 6.68438800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9323819999999998,
3.76314525,
1.0726838486880004
],
[
1.932382,
1.25438175,
5.611704151312001
],
[
1.932382,
0,
3.342194
],
[
1.9323819999999998,
2.5087635,
3.3421940000000006
],
[
-1.5361745950463554e-16,
2.5087635,
1.5361745950463554e... | [
[
3.864764,
0,
2.366485431029961e-16
],
[
-3.072349190092711e-16,
5.017527,
3.072349190092711e-16
],
[
0,
0,
6.684388
]
] | [
27,
27,
27,
27,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.18304 | 0 | 0 | 51 | 51 | [
"Co",
"Cu",
"Ge"
] |
mp-11468 | mp-11468 | NdHg2 | # generated using pymatgen
data_NdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06550387
_cell_length_b 5.06550387
_cell_length_c 3.51071800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999834
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06550387
_cell_length_b 5.06550387
_cell_length_c 3.51071800
_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
],
[
1.7553590000000006,
1.462285035922818,
2.5327518926339976
],
[
1.755359000000001,
2.9245700718456353,
-8.47320054908991e-8
]
] | [
[
3.510718,
0,
2.1496947807044986e-16
],
[
1.6795376152330107e-15,
4.3868551077684526,
-2.5327520620980075
],
[
0,
0,
5.06550387
]
] | [
60,
80,
80
] | [
1,
1,
1
] | -0.429704 | 0 | 0 | 191 | 191 | [
"Nd",
"Hg"
] |
mp-1216355 | mp-1216355 | VCrSbO6 | # generated using pymatgen
data_VCrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61730000
_cell_length_b 4.61732900
_cell_length_c 9.23950900
_cell_angle_alpha 90.00320685
_cell_angle_beta 89.99952235
_cell_angle_gamma 90.00250660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61731450
_cell_length_b 4.61731450
_cell_length_c 9.23950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3087978164065723,
2.308649997710532,
4.623035157733568
],
[
0.00020661416248693817,
4.617286143521078,
0.003974523399323397
],
[
0.000013853400959752753,
0.00003232109996794748,
6.168397844043744
],
[
2.3087054726546805,
2.3087146399104674,
1.547655342... | [
[
4.617328992767759,
0,
0.00025843232471619616
],
[
0.0002019974394863561,
4.617299995421064,
0.000038492422368339146
],
[
0,
0,
9.239509
]
] | [
23,
23,
24,
24,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.260406 | 1.5489 | 0 | 102 | 102 | [
"Cr",
"O",
"Sb",
"V"
] |
mp-675539 | mp-675539 | Na7Cu3O8 | # generated using pymatgen
data_Na7Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51065600
_cell_length_b 6.53044400
_cell_length_c 7.42831495
_cell_angle_alpha 106.06380302
_cell_angle_beta 108.56219229
_cell_angle_gamma 90.21269990
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na7Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51065600
_cell_length_b 6.53044400
_cell_length_c 7.42831495
_cell_angle_alpha 106.06380302
_cell_angle_beta 108.56219229
_cell_angle_gamma 90.21269990
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1565805236333897,
2.596371439109818,
1.6345883857596646
],
[
2.833605735822409,
1.00289561468942,
4.0852582882307305
],
[
3.603860028935262,
3.7872342789492075,
-2.1161423633500753
],
[
0,
0,
3.714157475
],
[
0.987747502687497,
2.4562794774... | [
[
5.223984373369967,
0,
-1.7542282682485757
],
[
-0.6323768417472077,
6.243513756393077,
-1.8070236138158948
],
[
0,
0,
7.42831495
]
] | [
11,
11,
11,
11,
11,
11,
11,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.427971 | 0.9837 | 0.002378 | 2 | 2 | [
"Cu",
"Na",
"O"
] |
mp-1102848 | mp-1102848 | LaIr3 | # generated using pymatgen
data_LaIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40449097
_cell_length_b 9.40449097
_cell_length_c 9.40449116
_cell_angle_alpha 33.59897237
_cell_angle_beta 33.59897237
_cell_angle_gamma 33.59897000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43623221
_cell_length_b 5.43623221
_cell_length_c 26.59590570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.510885339133682,
3.9876877776679818,
6.647682820341634
],
[
1.05827451598333,
0.6481558394892165,
5.899203402131965
],
[
0,
0,
0
],
[
5.758714263989419,
1.9590518824872263,
4.3608681319522775
],
[
3.198636124854188,
1.9590518824872258,
... | [
[
5.204225334321085,
0,
1.5711975312368014
],
[
2.364934520795928,
4.635843617157199,
1.5711975312368014
],
[
0,
0,
9.40449116
]
] | [
57,
57,
57,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.545115 | 0 | 0.008618 | 166 | 166 | [
"Ir",
"La"
] |
mp-1185601 | mp-1185601 | LaPmGa2 | # generated using pymatgen
data_LaPmGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26851686
_cell_length_b 5.26851686
_cell_length_c 5.26851686
_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_LaPmGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45080800
_cell_length_b 7.45080800
_cell_length_c 7.45080800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0417796273510818,
2.15086300137504,
5.26851686
],
[
0,
0,
0
],
[
4.562669441026623,
3.226294502062559,
7.90277529
],
[
1.5208898136755407,
1.0754315006875195,
2.63425843
]
] | [
[
4.562669441026622,
0,
2.63425843
],
[
1.5208898136755409,
4.301726002750078,
2.63425843
],
[
0,
0,
5.268516859999999
]
] | [
57,
61,
31,
31
] | [
1,
1,
1
] | -0.561973 | 0 | 0 | 225 | 225 | [
"Ga",
"La",
"Pm"
] |
mp-1112984 | mp-1112984 | Cs3AsBr6 | # generated using pymatgen
data_Cs3AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59099525
_cell_length_b 8.59099525
_cell_length_c 8.59099525
_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_Cs3AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14950200
_cell_length_b 12.14950200
_cell_length_c 12.14950200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4800067100971486,
1.753629562097835,
4.295497625
],
[
7.440020130291446,
5.260888686293501,
12.886492875000002
],
[
4.960013420194298,
3.507259124195666,
8.59099525
],
[
0,
0,
0
],
[
3.570421020406082,
5.472439542146734,
6.1841506117552... | [
[
7.440020130291445,
0,
4.295497625000001
],
[
2.480006710097148,
7.014518248391334,
4.295497625
],
[
0,
0,
8.590995249999999
]
] | [
55,
55,
55,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.564016 | 3.165 | 0.012951 | 225 | 225 | [
"As",
"Br",
"Cs"
] |
mvc-11660 | mvc-11660 | Ca(CoO2)4 | # generated using pymatgen
data_Ca(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38433232
_cell_length_b 6.38433232
_cell_length_c 6.38433227
_cell_angle_alpha 52.42655693
_cell_angle_beta 52.42655693
_cell_angle_gamma 52.42656531
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64009557
_cell_length_b 5.64009557
_cell_length_c 16.47438197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.48838539211737,
2.3414857833428355,
5.6834738576606
],
[
2.5300226800371504,
1.456069092820018e-17,
1.2456538613303008
],
[
0.9583627120802197,
2.3414857833428355,
1.2456538613303008
],
[
3.48838539211737,
2.3414857833428355,
2.491307722660601
],
[... | [
[
5.060045360074301,
0,
2.4913077226606
],
[
1.9167254241604395,
4.682971566685671,
2.4913077226606
],
[
0,
0,
6.38433227
]
] | [
20,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.558423 | 0 | 0 | 166 | 166 | [
"Ca",
"Co",
"O"
] |
mp-1190279 | mp-1190279 | Tb7RhI12 | # generated using pymatgen
data_Tb7RhI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81494025
_cell_length_b 9.81494025
_cell_length_c 9.81494013
_cell_angle_alpha 106.92113184
_cell_angle_beta 106.92113184
_cell_angle_gamma 106.92113074
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb7RhI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.77157401
_cell_length_b 15.77157401
_cell_length_c 10.98953238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7674873991620594,
4.281093577380549,
2.0507819829320444
],
[
-0.14085771872707872,
0.8098801585945438,
2.568847189126863
],
[
2.689402227231703,
0.20405404427226523,
0.014158240176477759
],
[
-0.253660932497469,
2.5360770243044635,
-0.8824354855966021
... | [
[
9.390015192364757,
0,
-2.8566880820679557
],
[
-3.855040394040638,
8.562187154761098,
-2.8566880820679557
],
[
0,
0,
9.81494013
]
] | [
65,
65,
65,
65,
65,
65,
65,
45,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.48612 | 0.1778 | 0 | 148 | 148 | [
"I",
"Rh",
"Tb"
] |
mp-866131 | mp-866131 | Lu2TlAg | # generated using pymatgen
data_Lu2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16857863
_cell_length_b 5.16857863
_cell_length_c 5.16857863
_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_Lu2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30947400
_cell_length_b 7.30947400
_cell_length_c 7.30947400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.476120395037371,
3.1650950847383323,
7.752867945000001
],
[
1.492040131679125,
1.0550316949127767,
2.5842893150000013
],
[
0,
0,
0
],
[
2.984080263358248,
2.1100633898255543,
5.168578630000001
]
] | [
[
4.476120395037371,
0,
2.584289315000001
],
[
1.4920401316791227,
4.22012677965111,
2.5842893150000004
],
[
0,
0,
5.16857863
]
] | [
71,
71,
81,
47
] | [
1,
1,
1
] | -0.324565 | 0 | 0 | 225 | 225 | [
"Lu",
"Tl",
"Ag"
] |
mp-27373 | mp-27373 | SnClF | # generated using pymatgen
data_SnClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40368100
_cell_length_b 6.33017000
_cell_length_c 10.53781200
_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_SnClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40368100
_cell_length_b 6.33017000
_cell_length_c 10.53781200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.10092025,
1.37226058277,
9.705567221676
],
[
3.3027607499999996,
4.95790941723,
0.8322447783240006
],
[
1.1009202499999997,
4.5373455827699996,
6.101150778324
],
[
3.30276075,
1.7928244172299999,
4.436661221676
],
[
3.30276075,
0.6192172294... | [
[
4.403681,
0,
2.696476920558008e-16
],
[
-3.8761112142793004e-16,
6.33017,
3.8761112142793004e-16
],
[
0,
0,
10.537812
]
] | [
50,
50,
50,
50,
17,
17,
17,
17,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.005044 | 3.6986 | 0 | 62 | 62 | [
"Cl",
"F",
"Sn"
] |
mp-20731 | mp-20731 | In2HgSe4 | # generated using pymatgen
data_In2HgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28328380
_cell_length_b 7.28328380
_cell_length_c 7.28328380
_cell_angle_alpha 131.29012968
_cell_angle_beta 131.29012968
_cell_angle_gamma 71.35252739
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In2HgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00707800
_cell_length_b 6.00707800
_cell_length_c 11.83279001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5270890548488565,
4.017280259208218,
1.1643948826157402
],
[
2.1755586726331146,
2.6781868394721453,
-2.4772470173915906
],
[
0,
0,
0
],
[
0.38788707074097295,
0.73786725614297,
4.68837839091496
],
[
4.2983157190918355,
2.007713476957652,
... | [
[
5.472497908201631,
0,
-2.4772470174062526
],
[
-1.1213805629354017,
5.356373678944291,
-2.477247017376929
],
[
0,
0,
7.2832838
]
] | [
49,
49,
80,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.724796 | 1.1169 | 0 | 82 | 82 | [
"In",
"Hg",
"Se"
] |
mp-15359 | mp-15359 | GdAl3(BO3)4 | # generated using pymatgen
data_GdAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94365762
_cell_length_b 5.94365762
_cell_length_c 5.94365718
_cell_angle_alpha 104.23563862
_cell_angle_beta 104.23563862
_cell_angle_gamma 104.23564114
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_GdAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38236175
_cell_length_b 9.38236175
_cell_length_c 7.33876327
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.3211666228382546,
5.44620734336669,
0.3689740858743207
],
[
-0.8352310038181788,
2.421242183469903,
2.6514693105487046
],
[
1.5177633784685083,
3.024965159896787,
-1.461606891788487
],
[
4.492815125144935,
2.723103671683345,
... | [
[
5.76114321967962,
0,
-1.461606891788487
],
[
-1.878722111095518,
5.44620734336669,
-1.461606891788487
],
[
0,
0,
5.94365718
]
] | [
64,
13,
13,
13,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.239803 | 2.8493 | 0.005768 | 155 | 155 | [
"Al",
"B",
"Gd",
"O"
] |
mp-1217299 | mp-1217299 | Th2MnSi3 | # generated using pymatgen
data_Th2MnSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74034774
_cell_length_b 7.74034774
_cell_length_c 7.74034774
_cell_angle_alpha 150.01052027
_cell_angle_beta 148.06012096
_cell_angle_gamma 44.37967156
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Th2MnSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00532600
_cell_length_b 4.25925000
_cell_length_c 14.33415800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8163608314890145,
1.0128091957962384,
2.7743151458278743
],
[
3.548788175165746,
4.075619393124625,
5.508775348252881
],
[
1.0402848138589615,
3.416370289918129,
3.883821988689413
],
[
1.4669632245166166,
1.6847395425513993,
5.476792462163013
],
[
... | [
[
3.86894298246427,
0,
-1.036299460448042
],
[
-0.31388368269372857,
4.082821490233397,
-1.1718601780747109
],
[
0,
0,
7.74034774
]
] | [
90,
90,
25,
14,
14,
14
] | [
1,
1,
1
] | -0.575137 | 0 | 0.033739 | 44 | 44 | [
"Mn",
"Si",
"Th"
] |
mp-675921 | mp-675921 | Ce3NF6 | # generated using pymatgen
data_Ce3NF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02409900
_cell_length_b 5.93057985
_cell_length_c 7.14812377
_cell_angle_alpha 114.15999578
_cell_angle_beta 104.56466795
_cell_angle_gamma 89.94386914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3NF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02409900
_cell_length_b 5.93057985
_cell_length_c 7.14812377
_cell_angle_alpha 114.15999578
_cell_angle_beta 104.56466795
_cell_angle_gamma 89.94386914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8889235621332263,
0.04813241117327532,
8.001516304662724
],
[
2.0213344282783576,
3.8131941985025812,
7.1082231362087915
],
[
1.1357249716751927,
1.6559376916504325,
3.680742856068521
],
[
-0.16534903451420047,
5.082358001195146,
7.210186272302476
],... | [
[
3.89478227572079,
0,
1.0119504862058137
],
[
-0.6246642538039915,
5.374920287356233,
2.4273038194284444
],
[
0,
0,
7.14812377
]
] | [
58,
58,
58,
7,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.713927 | 0 | 0.06848 | 1 | 1 | [
"Ce",
"F",
"N"
] |
mp-1221740 | mp-1221740 | MnAlNi6 | # generated using pymatgen
data_MnAlNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52379000
_cell_length_b 3.52379000
_cell_length_c 7.09353000
_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_MnAlNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52379000
_cell_length_b 3.52379000
_cell_length_c 7.09353000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.546765
],
[
0,
0,
0
],
[
1.761895,
1.761895,
2.1576990721837258e-16
],
[
1.761895,
1.761895,
3.546765
],
[
1.761895,
0,
1.83305327436
],
[
1.761895,
0,
5.26047672564
],
[
-1.0788495360918629e-16,
1.7618... | [
[
3.52379,
0,
2.1576990721837258e-16
],
[
-2.1576990721837258e-16,
3.52379,
2.1576990721837258e-16
],
[
0,
0,
7.09353
]
] | [
25,
13,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.256532 | 0 | 0.018311 | 123 | 123 | [
"Al",
"Mn",
"Ni"
] |
mp-5820 | mp-5820 | Ce(CoP)2 | # generated using pymatgen
data_Ce(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50055641
_cell_length_b 5.50055641
_cell_length_c 5.50055641
_cell_angle_alpha 138.59134379
_cell_angle_beta 138.59134379
_cell_angle_gamma 59.99852457
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88939400
_cell_length_b 3.88939400
_cell_length_c 9.52731399
_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
],
[
2.598725577574898,
0.9002236086597385,
1.375200436269735
],
[
0.519763660817564,
2.700670825979215,
1.3752004363684145
],
[
1.9601420032377737,
2.2633602013644873,
-0.314375955211378
],
[
1.158347235154688,
1.3375342332744662,
... | [
[
3.6382065359535645,
0,
-1.3750777687796043
],
[
-0.5197172975611029,
3.600894434638953,
-1.3750777685822457
],
[
0,
0,
5.50055641
]
] | [
58,
27,
27,
15,
15
] | [
1,
1,
1
] | -0.990845 | 0 | 0 | 139 | 139 | [
"Ce",
"Co",
"P"
] |
mp-1227958 | mp-1227958 | BaGeAu3 | # generated using pymatgen
data_BaGeAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22409674
_cell_length_b 6.22409674
_cell_length_c 6.22409674
_cell_angle_alpha 134.26293128
_cell_angle_beta 134.26293128
_cell_angle_gamma 66.67762053
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaGeAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83759200
_cell_length_b 4.83759200
_cell_length_c 10.39966000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0178824476263056,
0.021404946689009496,
0.04239862517455186
],
[
1.3185226998169626,
1.5782463725107871,
3.1261687942226537
],
[
3.1933132554176207,
1.154652127306338,
1.3471314619824595
],
[
0.5681789851840037,
3.347781911016327,
1.3471314621415245
... | [
[
4.457352264732142,
0,
-1.8799753083402273
],
[
-0.7929162757350928,
4.3862595674199785,
-1.8799753080220967
],
[
0,
0,
6.224096739999999
]
] | [
56,
32,
79,
79,
79
] | [
1,
1,
1
] | -0.511962 | 0 | 0 | 107 | 107 | [
"Au",
"Ba",
"Ge"
] |
mp-2297 | mp-2297 | NdC2 | # generated using pymatgen
data_NdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22449394
_cell_length_b 4.22449394
_cell_length_c 4.22449394
_cell_angle_alpha 125.89863363
_cell_angle_beta 125.89863363
_cell_angle_gamma 80.05480642
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84241800
_cell_length_b 3.84241800
_cell_length_c 6.46970200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
0,
0,
0
],
[
1.0110959419266712,
1.3204220775214517,
1.9800555334598673
],
[
1.5186613943656997,
1.983267808966652,
-1.2504597532583386
]
] | [
[
3.422075074150599,
0,
-1.7474490796499276
],
[
-0.892317737858229,
3.303689886488104,
-1.7474490801485445
],
[
0,
0,
4.22449394
]
] | [
60,
6,
6
] | [
1,
1,
1
] | -0.120606 | 0 | 0.018859 | 139 | 139 | [
"Nd",
"C"
] |
mp-1080719 | mp-1080719 | Sr2YTaO6 | # generated using pymatgen
data_Sr2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92652553
_cell_length_b 5.92652553
_cell_length_c 5.92652553
_cell_angle_alpha 120.77665110
_cell_angle_beta 120.77665110
_cell_angle_gamma 88.65998358
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85681800
_cell_length_b 5.85681800
_cell_length_c 8.47880801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.039385181874921904,
3.614189052581163,
0.06929757819527638
],
[
3.4077177247100225,
1.204729684193721,
0.06929757870176412
],
[
0,
0,
0
],
[
1.7235514532924718,
2.4094593683874415,
3.0325603434485204
],
[
0.9087942102920548,
1.2704597357633... | [
[
5.091883996127573,
0,
-2.893965186044992
],
[
-1.644781089542628,
4.818918736774884,
-2.8939651870579675
],
[
0,
0,
5.92652553
]
] | [
38,
38,
39,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.575458 | 3.8259 | 0.017271 | 87 | 87 | [
"O",
"Sr",
"Ta",
"Y"
] |
mp-1147547 | mp-1147547 | Sr2TaAlO6 | # generated using pymatgen
data_Sr2TaAlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96565200
_cell_length_b 3.96565200
_cell_length_c 7.88860500
_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_Sr2TaAlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96565200
_cell_length_b 3.96565200
_cell_length_c 7.88860500
_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,
5.64566949477
],
[
0,
0,
2.24293550523
],
[
1.9828259999999998,
1.982826,
2.4282615141661496e-16
],
[
1.9828259999999998,
1.982826,
3.9443025000000005
],
[
1.982826,
0,
1.2141307570830748e-16
],
[
1.982826,
0,
3.9443... | [
[
3.965652,
0,
2.4282615141661496e-16
],
[
-2.4282615141661496e-16,
3.965652,
2.4282615141661496e-16
],
[
0,
0,
7.888605
]
] | [
38,
38,
73,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.435433 | 1.1929 | 0.051431 | 123 | 123 | [
"Al",
"O",
"Sr",
"Ta"
] |
mp-1103558 | mp-1103558 | PrGaNi | # generated using pymatgen
data_PrGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37322600
_cell_length_b 7.11610500
_cell_length_c 7.51838100
_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_PrGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37322600
_cell_length_b 7.11610500
_cell_length_c 7.51838100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0933065,
0.16012659471000001,
6.016749799632
],
[
1.0933064999999997,
3.7181790947100004,
5.260821700368
],
[
3.2799194999999997,
6.95597840529,
1.5016312003680006
],
[
3.2799195,
3.3979259052899997,
2.257559299632
],
[
1.0933065,
1.2719966... | [
[
4.373226,
0,
2.6778286114239914e-16
],
[
-4.357357605323238e-16,
7.116105,
4.357357605323238e-16
],
[
0,
0,
7.518381
]
] | [
59,
59,
59,
59,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.535178 | 0 | 0 | 62 | 62 | [
"Ga",
"Ni",
"Pr"
] |
mp-1219404 | mp-1219404 | Sc4Ti3O12 | # generated using pymatgen
data_Sc4Ti3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92917300
_cell_length_b 6.05648328
_cell_length_c 6.07967175
_cell_angle_alpha 98.97940456
_cell_angle_beta 99.49198074
_cell_angle_gamma 98.93024205
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc4Ti3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92917300
_cell_length_b 6.05648328
_cell_length_c 6.07967175
_cell_angle_alpha 98.97940456
_cell_angle_beta 99.49198074
_cell_angle_gamma 98.93024205
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.084333392724605,
3.617447469946956,
-0.060596611669193515
],
[
4.255512066850959,
3.9987446684400654,
0.8985405778731864
],
[
1.344361736118731,
5.05906089326598,
2.9644674676533445
],
[
3.627099534575849,
2.2788601769867998,
4.234700377780693
],
[... | [
[
5.847994868351167,
0,
-0.9777773180368922
],
[
-1.111261379314487,
5.878138321382362,
-0.9452924110875772
],
[
0,
0,
6.07967175
]
] | [
21,
21,
21,
21,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.717085 | 2.7959 | 0.043877 | 1 | 1 | [
"O",
"Sc",
"Ti"
] |
mp-1094190 | mp-1094190 | La2Mg | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51440917
_cell_length_b 6.51440917
_cell_length_c 8.91690758
_cell_angle_alpha 70.45221175
_cell_angle_beta 70.45221175
_cell_angle_gamma 33.37474876
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.48012000
_cell_length_b 3.74121800
_cell_length_c 8.91690758
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.44472665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.870608999902971,
1.9972052403071066,
0.31683248503551786
],
[
1.8706089999029718,
5.625851031706406,
0.20054428848159522
],
[
-7.896644750269964e-16,
0.22114508720964166,
6.536687813599096
],
[
-1.6592076978229525e-16,
3.8497908786089434,
6.42039961704... | [
[
3.741217999805942,
0,
2.290835324187405e-16
],
[
-1.8706089999029698,
5.846996118916049,
-2.179675477919309
],
[
0,
0,
8.91690758
]
] | [
57,
57,
57,
57,
12,
12
] | [
1,
1,
1
] | -0.016748 | 0 | 0.056675 | 12 | 12 | [
"La",
"Mg"
] |
mp-1079843 | mp-1079843 | LaMgAg | # generated using pymatgen
data_LaMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92009794
_cell_length_b 7.92009794
_cell_length_c 4.39090700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92009794
_cell_length_b 7.92009794
_cell_length_c 4.39090700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1954535000000015,
4.014466497587867,
-2.317753336390309
],
[
2.1954535000000006,
2.8445395534708786,
1.6422956438192295
],
[
2.1954535000000024,
6.859006051058746,
0.6754575728588406
],
[
4.390907000000001,
1.6406468113890476,
6.972870052254536
],
... | [
[
4.390907,
0,
2.688655101451854e-16
],
[
2.6260175872834057e-15,
6.859006051058746,
-3.9600490298561195
],
[
0,
0,
7.92009794
]
] | [
57,
57,
57,
12,
12,
12,
47,
47,
47
] | [
1,
1,
1
] | -0.275873 | 0 | 0 | 189 | 189 | [
"Ag",
"La",
"Mg"
] |
mp-1223862 | mp-1223862 | K2Zn3SiAs4 | # generated using pymatgen
data_K2Zn3SiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81224617
_cell_length_b 7.81224617
_cell_length_c 5.77648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.55545656
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Zn3SiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78274800
_cell_length_b 14.51497800
_cell_length_c 5.77648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.340847903526999,
2.686053991589014,
2.836002734384903
],
[
1.4356350964730005,
5.372107983178028,
1.7658823837698048
],
[
2.8882415000000004,
2.686053991589014,
6.742125819384903
],
[
5.776483,
2.686053991589014,
6.742125819384903
],
[
2.888241... | [
[
5.776483,
0,
3.53707570813955e-16
],
[
8.639008524257261e-16,
5.372107983178028,
-2.140240701230195
],
[
0,
0,
7.81224617
]
] | [
19,
19,
30,
30,
30,
14,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.340282 | 0.1979 | 0.024009 | 21 | 21 | [
"As",
"K",
"Si",
"Zn"
] |
mp-753063 | mp-753063 | Li3CuF6 | # generated using pymatgen
data_Li3CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95194088
_cell_length_b 5.95194088
_cell_length_c 5.95194149
_cell_angle_alpha 91.24339984
_cell_angle_beta 91.24339984
_cell_angle_gamma 91.24339899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50815225
_cell_length_b 8.50815225
_cell_length_c 10.08287933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.445573478517858,
4.467642585643054,
2.4119718882621197
],
[
4.410434933476347,
2.628045697169327,
5.39195262653572
],
[
3.3128449142739056,
0.4057447888410143,
1.401237610798535
],
[
2.5057054178369675,
5.543330601405948,
4.292393004521846
],
[
... | [
[
5.950539396728731,
0,
-0.12915543733980966
],
[
-0.13198906461785784,
5.9490753902469615,
-0.1291554373398097
],
[
0,
0,
5.95194149
]
] | [
3,
3,
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.609012 | 0.6733 | 0.002475 | 148 | 148 | [
"Cu",
"F",
"Li"
] |
mp-1102457 | mp-1102457 | ErAlPt | # generated using pymatgen
data_ErAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42661100
_cell_length_b 6.83369300
_cell_length_c 7.69986300
_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_ErAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42661100
_cell_length_b 6.83369300
_cell_length_c 7.69986300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1066527499999999,
3.23766706954,
1.4167516924110002
],
[
3.31995825,
3.59602593046,
6.283111307589
],
[
3.31995825,
0.17917943046,
5.266683192411
],
[
1.1066527499999996,
6.65451356954,
2.433179807589
],
[
1.1066527499999996,
5.801819024386... | [
[
4.426611,
0,
2.7105174961102326e-16
],
[
-4.184430129402837e-16,
6.833693,
4.184430129402837e-16
],
[
0,
0,
7.699863
]
] | [
68,
68,
68,
68,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.168805 | 0 | 0 | 62 | 62 | [
"Al",
"Er",
"Pt"
] |
mp-558917 | mp-558917 | LiMoIO6 | # generated using pymatgen
data_LiMoIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43192300
_cell_length_b 5.50279200
_cell_length_c 9.10741644
_cell_angle_alpha 72.92736427
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMoIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50279200
_cell_length_b 5.43192300
_cell_length_c 9.10741644
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.07263573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6976932144199997,
0.007758945932831542,
3.787167535920842
],
[
4.413654714420001,
5.252543381410572,
3.7047182729212116
],
[
3.3233699937059997,
4.0177715749039455,
-0.9349312745775589
],
[
0.6074084937059998,
1.242530752439458,
8.426817083419612
],
... | [
[
5.431923,
0,
3.3260935575824444e-16
],
[
-3.2210062038642355e-16,
5.260302327343403,
-1.6155306311579465
],
[
0,
0,
9.10741644
]
] | [
3,
3,
42,
42,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.62963 | 2.1826 | 0 | 4 | 4 | [
"I",
"Li",
"Mo",
"O"
] |
mp-1212937 | mp-1212937 | Cu2SiHgSe4 | # generated using pymatgen
data_Cu2SiHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65035000
_cell_length_b 6.86060200
_cell_length_c 8.12441100
_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_Cu2SiHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65035000
_cell_length_b 6.86060200
_cell_length_c 8.12441100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.40092913685,
5.651818812416,
6.113993000406001
],
[
0.07575413684999993,
1.2087831875839998,
6.072623499594
],
[
0.07575413684999993,
1.2087831875839998,
2.051787500406
],
[
3.40092913685,
5.651818812416,
2.010417999594001
],
[
0.00206825884999... | [
[
6.65035,
0,
4.0721649203548e-16
],
[
-4.200907139761965e-16,
6.860602,
4.200907139761965e-16
],
[
0,
0,
8.124411
]
] | [
29,
29,
29,
29,
14,
14,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.51344 | 0.0128 | 0 | 31 | 31 | [
"Cu",
"Hg",
"Se",
"Si"
] |
mp-1025240 | mp-1025240 | Dy2Re2Si2C | # generated using pymatgen
data_Dy2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83003695
_cell_length_b 5.83003695
_cell_length_c 6.94332745
_cell_angle_alpha 55.08402329
_cell_angle_beta 55.08402329
_cell_angle_gamma 40.06624897
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95457799
_cell_length_b 3.99431400
_cell_length_c 6.94332745
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.53432244
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.860606672273333,
4.507575463209586,
3.8904046084661323
],
[
2.384284224544107,
0.8343879800143644,
5.2368481185805695
],
[
3.461753104883913,
1.7194177734704938,
2.1911151530233695
],
[
1.783137791933527,
3.622545669753459,
6.936137574023332
],
[
... | [
[
3.765626745093938,
0,
1.3321409587434812
],
[
1.4792641517235028,
5.341963443223952,
1.8068024183761635
],
[
0,
0,
5.988309349927057
]
] | [
66,
66,
75,
75,
14,
14,
6
] | [
1,
1,
1
] | -0.601471 | 0 | 0 | 12 | 12 | [
"C",
"Dy",
"Re",
"Si"
] |
mp-542020 | mp-542020 | Sc3B2Rh5 | # generated using pymatgen
data_Sc3B2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52679200
_cell_length_b 9.52679200
_cell_length_c 3.11500400
_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_Sc3B2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52679200
_cell_length_b 9.52679200
_cell_length_c 3.11500400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.81379743567705e-16,
7.861527811984001,
3.0981318119840004
],
[
-1.8970586034413972e-16,
3.098131811984,
1.6652641880160004
],
[
-3.9364190610299057e-16,
6.428660188015999,
7.861527811984001
],
[
-1.0196802287942546e-16,
1.665264188016,
6.4286601880160... | [
[
3.115004,
0,
1.9073898389656008e-16
],
[
-5.833477664471306e-16,
9.526792,
5.833477664471306e-16
],
[
0,
0,
9.526792
]
] | [
21,
21,
21,
21,
21,
21,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.87827 | 0 | 0 | 127 | 127 | [
"B",
"Rh",
"Sc"
] |
mp-1224152 | mp-1224152 | Ho(VFe5)2 | # generated using pymatgen
data_Ho(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69299000
_cell_length_b 6.43339388
_cell_length_c 6.43339388
_cell_angle_alpha 97.30523929
_cell_angle_beta 111.39138109
_cell_angle_gamma 68.60861891
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69299000
_cell_length_b 8.44266001
_cell_length_c 8.50009201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.5809637662475398,
2.14785132127153,
3.725197548775358
],
[
2.958763918107727,
3.8422128540239644,
5.313567724118103
],
[
4.369693172628193,
0,
4.928402731056673
],
[
2.1848465863140967,
0,
4.072549835228985
],
[
3.2... | [
[
4.369693172628193,
0,
1.7117057916553742
],
[
2.1700345117270734,
5.990064175295495,
0.8936656024354898
],
[
0,
0,
6.433393878802597
]
] | [
67,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.074949 | 0 | 0.029949 | 71 | 71 | [
"Fe",
"Ho",
"V"
] |
mp-1226384 | mp-1226384 | Gd(CuS)3 | # generated using pymatgen
data_Gd(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53900065
_cell_length_b 7.53900065
_cell_length_c 7.53900110
_cell_angle_alpha 53.36001760
_cell_angle_beta 53.36001760
_cell_angle_gamma 53.36001680
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77013215
_cell_length_b 6.77013215
_cell_length_c 19.33971891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.540119791336543,
3.74061840538427,
4.053118577036828
],
[
2.770397842975543,
1.8705373804148635,
9.564887870617413
],
[
4.556188988250563,
4.429524356485486,
8.532409599484074
],
[
1.7840552312229705,
2.5705174323052193,
6.508642909665238
],
[
... | [
[
6.0493033147409,
0,
3.0398389327776205
],
[
2.260876372263915,
5.6109276080764054,
3.039838932777621
],
[
0,
0,
7.5390011
]
] | [
64,
64,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.075673 | 1.0054 | 0 | 148 | 148 | [
"Cu",
"Gd",
"S"
] |
mp-1101771 | mp-1101771 | SbOsSe | # generated using pymatgen
data_SbOsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37581400
_cell_length_b 6.45422090
_cell_length_c 6.49828249
_cell_angle_alpha 112.91481499
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbOsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45422090
_cell_length_b 6.37581400
_cell_length_c 6.49828249
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.91481499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8631832025759997,
5.089029204045645,
-1.3672426521527612
],
[
4.051090202576,
0.8558552972255006,
2.103354710584699
],
[
5.512630797424,
0.8558552972255006,
5.3524959555847
],
[
2.3247237974239994,
5.089029204045645,
1.881898592847239
],
[
3.21... | [
[
6.375814,
0,
3.9040601035294416e-16
],
[
-3.640191887891209e-16,
5.9448845012711455,
-2.5130291865680623
],
[
0,
0,
6.49828249
]
] | [
51,
51,
51,
51,
76,
76,
76,
76,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.335562 | 1.1233 | 0 | 14 | 14 | [
"Os",
"Sb",
"Se"
] |
mp-1218834 | mp-1218834 | Sr2FeCoO6 | # generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86456300
_cell_length_b 3.86456300
_cell_length_c 7.87222600
_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_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86456300
_cell_length_b 3.86456300
_cell_length_c 7.87222600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9322814999999998,
1.9322815,
5.878262004234
],
[
1.9322814999999998,
1.9322815,
1.9939639957660003
],
[
0,
0,
0
],
[
0,
0,
3.936113
],
[
1.9322815,
0,
1.1831811770133233e-16
],
[
1.9322815,
0,
3.936113
],
[
-1.18... | [
[
3.864563,
0,
2.3663623540266465e-16
],
[
-2.3663623540266465e-16,
3.864563,
2.3663623540266465e-16
],
[
0,
0,
7.872226
]
] | [
38,
38,
26,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.076995 | 0 | 0.037505 | 123 | 123 | [
"Co",
"Fe",
"O",
"Sr"
] |
mp-1080756 | mp-1080756 | ErAu3 | # generated using pymatgen
data_ErAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03886200
_cell_length_b 5.16323200
_cell_length_c 6.11542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03886200
_cell_length_b 5.16323200
_cell_length_c 6.11542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
2.519431,
3.3796916070079996,
3.0577135000000006
],
[
-1.0921035167138324e-16,
1.783540392992,
1.0921035167138324e-16
],
[
2.519431,
0.812367433184,
4.604659683066001
],
[
2.519431,
0.812367433184,
1.5107673169340003
],
[
-2.664136182637425e-16,
... | [
[
5.038862,
0,
3.0854131098226154e-16
],
[
-3.161567771027593e-16,
5.163232,
3.161567771027593e-16
],
[
0,
0,
6.115427
]
] | [
68,
68,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.722904 | 0 | 0 | 59 | 59 | [
"Au",
"Er"
] |
mp-754368 | mp-754368 | NaSbO2 | # generated using pymatgen
data_NaSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41264922
_cell_length_b 5.41264922
_cell_length_c 5.64064186
_cell_angle_alpha 63.91933428
_cell_angle_beta 63.91933428
_cell_angle_gamma 91.07836469
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58227000
_cell_length_b 7.72633600
_cell_length_c 5.64064186
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.87870606
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0357713946558869,
2.922715985484845,
1.8508853566404755
],
[
2.5475698119289443,
1.7677610605351561,
-0.9694355733595242
],
[
4.1987574259309275,
0.506318235209675,
1.850885356640476
],
[
-0.6154162193460961,
4.1841588108103265,
-0.9694355733595252
]... | [
[
4.861511521429345,
0,
-2.3795960383595234
],
[
-1.278170314844514,
4.690477046020002,
-2.379596038359525
],
[
0,
0,
5.64064186
]
] | [
11,
11,
51,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.856542 | 1.6619 | 0.000726 | 15 | 15 | [
"Na",
"O",
"Sb"
] |
mp-1103556 | mp-1103556 | ErWClO4 | # generated using pymatgen
data_ErWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33002435
_cell_length_b 6.33002435
_cell_length_c 6.96403703
_cell_angle_alpha 75.46791795
_cell_angle_beta 75.46791795
_cell_angle_gamma 70.65258156
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32898366
_cell_length_b 7.32044600
_cell_length_c 6.96403703
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.91168282
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7532387948828347,
1.3058634180076114,
6.83936492486121
],
[
6.128965920680871,
4.565032675179507,
3.3013576913778753
],
[
2.860775261671407,
2.130788898957426,
3.00237482933824
],
[
5.021429453892299,
3.7401071942296924,
7.138347786900845
],
[
... | [
[
6.1275097260745435,
0,
1.5883427931195424
],
[
1.7546949894891628,
5.870896093187118,
1.5883427931195426
],
[
0,
0,
6.96403703
]
] | [
68,
68,
74,
74,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.754477 | 3.5712 | 0.032019 | 12 | 12 | [
"Cl",
"Er",
"O",
"W"
] |
mp-1226361 | mp-1226361 | Cr2SbAs | # generated using pymatgen
data_Cr2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78806500
_cell_length_b 5.82019400
_cell_length_c 6.59297400
_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_Cr2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78806500
_cell_length_b 5.82019400
_cell_length_c 6.59297400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8940324999999998,
2.930007883674,
0.27619286680800026
],
[
1.8940325,
0.019910883674,
6.316781133191999
],
[
-1.8042764625732256e-16,
2.9466070769619996,
3.10235688057
],
[
-2.2355974444068407e-18,
0.036510076961999996,
3.4906171194300004
],
[
... | [
[
3.788065,
0,
2.319520838606059e-16
],
[
-3.563840976258315e-16,
5.820194,
3.563840976258315e-16
],
[
0,
0,
6.592974
]
] | [
24,
24,
24,
24,
51,
51,
33,
33
] | [
1,
1,
1
] | -0.029611 | 0 | 0.078948 | 26 | 26 | [
"As",
"Cr",
"Sb"
] |
mp-1188988 | mp-1188988 | Mg2TiB2Ir5 | # generated using pymatgen
data_Mg2TiB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53688600
_cell_length_b 9.53688600
_cell_length_c 2.95724300
_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_Mg2TiB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53688600
_cell_length_b 9.53688600
_cell_length_c 2.95724300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.810576324622199e-16,
7.8562673384220005,
3.0878243384220005
],
[
-1.0290821322444026e-16,
1.680618661578,
6.449061661578001
],
[
-1.8907470961888976e-16,
3.087824338422,
1.6806186615780005
],
[
2.9572429999999996,
6.449061661578001,
7.856267338422001
... | [
[
2.957243,
0,
1.8107890871254582e-16
],
[
-5.839658456866603e-16,
9.536886,
5.839658456866603e-16
],
[
0,
0,
9.536886
]
] | [
12,
12,
12,
12,
22,
22,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.59406 | 0 | 0 | 127 | 127 | [
"B",
"Ir",
"Mg",
"Ti"
] |
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