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{
"id": "mp-28340",
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"structure_string": "Ca6 As6 Pt6\n1.0\n-2.114244 2.114244 22.178178\n2.114244 -2.114244 22.178178\n2.114244 2.114244 -22.178178\nCa As Pt\n6 6 6\ndirect\n0.500440 0.000440 0.500000 Ca\n0.750440 0.750440 0.000000 Ca\n0.334164 0.834164 0.500000 Ca\n0.584164 0.584164 0.000000 Ca\n0.666953 0.166953 0.500000 Ca\n0.916953 0.916953 0.000000 Ca\n0.806328 0.306328 0.500000 As\n0.222860 0.222860 0.000000 As\n0.972860 0.472860 0.500000 As\n0.056328 0.056328 0.000000 As\n0.390010 0.390010 0.000000 As\n0.140010 0.640010 0.500000 As\n0.111795 0.111795 0.000000 Pt\n0.861795 0.361795 0.500000 Pt\n0.027955 0.527955 0.500000 Pt\n0.445495 0.445495 0.000000 Pt\n0.195495 0.695495 0.500000 Pt\n0.277955 0.277955 0.000000 Pt\n",
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{
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"structure_string": "Sm3 Ga1\n1.0\n4.805937 0.000000 0.000000\n0.000000 4.805937 0.000000\n0.000000 0.000000 4.805937\nSm Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "mp-1214252",
"created_at": "2022-09-04T14:39:44.529557Z",
"structure_string": "Ce12 Si2 Ni8\n1.0\n5.385697 -9.328301 0.000000\n5.385697 9.328301 0.000000\n0.000000 0.000000 4.681638\nCe Si Ni\n12 2 8\ndirect\n0.235568 0.238432 0.750000 Ce\n0.764432 0.761568 0.250000 Ce\n0.761568 0.997136 0.750000 Ce\n0.238432 0.002864 0.250000 Ce\n0.002864 0.764432 0.750000 Ce\n0.997136 0.235568 0.250000 Ce\n0.523810 0.137916 0.750000 Ce\n0.476190 0.862084 0.250000 Ce\n0.862084 0.385894 0.750000 Ce\n0.137916 0.614106 0.250000 Ce\n0.614106 0.476190 0.750000 Ce\n0.385894 0.523810 0.250000 Ce\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.141824 0.424672 0.750000 Ni\n0.858176 0.575328 0.250000 Ni\n0.575328 0.717153 0.750000 Ni\n0.424672 0.282847 0.250000 Ni\n0.282847 0.858176 0.750000 Ni\n0.717153 0.141824 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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"elements": [
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"formula_full": "Ce12 Si2 Ni8",
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"spacegroup": 176
},
{
"id": "mp-1132",
"created_at": "2022-09-04T14:42:57.584763Z",
"structure_string": "Cd1 O1\n1.0\n0.000000 2.391850 2.391850\n2.391850 0.000000 2.391850\n2.391850 2.391850 0.000000\nCd O\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"formula_full": "Cd1 O1",
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"updated_at": "2021-11-28T01:36:02.413000Z",
"spacegroup": 225
},
{
"id": "mp-1105802",
"created_at": "2022-09-04T14:39:23.835299Z",
"structure_string": "Ca4 Ge8 Pt4\n1.0\n-2.244419 4.475934 8.070934\n2.244419 -4.475934 8.070934\n2.244419 4.475934 -8.070934\nCa Ge Pt\n4 8 4\ndirect\n0.258669 0.000000 0.258669 Ca\n0.741331 0.000000 0.741331 Ca\n0.296338 0.796338 0.500000 Ca\n0.703662 0.203662 0.500000 Ca\n0.921104 0.421104 0.500000 Ge\n0.078896 0.578896 0.500000 Ge\n0.424473 0.424473 0.000000 Ge\n0.575527 0.575527 0.000000 Ge\n0.046634 0.194942 0.851692 Ge\n0.953366 0.805058 0.148308 Ge\n0.343250 0.194942 0.148308 Ge\n0.656750 0.805058 0.851692 Ge\n0.103778 0.351284 0.752495 Pt\n0.896222 0.648716 0.247505 Pt\n0.598789 0.351284 0.247505 Pt\n0.401211 0.648716 0.752495 Pt\n",
"nsites": 16,
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"elements": [
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"Ge",
"Pt"
],
"chemical_system": "Ca-Ge-Pt",
"density": 7.791590997820776,
"density_atomic": 0.04933425620666575,
"volume": 324.3182573377518,
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"formula_full": "Ca4 Ge8 Pt4",
"formula_reduced": "CaGe2Pt",
"formula_anonymous": "ABC2",
"energy": -81.03745858,
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"total_magnetization": 2.12e-05,
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"updated_at": "2021-11-28T01:34:34.662000Z",
"spacegroup": 71
},
{
"id": "mp-1105194",
"created_at": "2022-09-04T14:46:07.765607Z",
"structure_string": "Ho5 Mo2 O12\n1.0\n2.995277 6.161147 0.000000\n-2.995277 6.161147 0.000000\n0.000000 2.182557 6.978258\nHo Mo O\n5 2 12\ndirect\n0.300162 0.300162 0.363880 Ho\n0.699838 0.699838 0.636120 Ho\n0.308975 0.308975 0.822870 Ho\n0.691025 0.691025 0.177130 Ho\n0.000000 0.000000 0.500000 Ho\n0.752742 0.247258 0.000000 Mo\n0.247258 0.752742 0.000000 Mo\n0.899252 0.433996 0.913087 O\n0.433996 0.899252 0.913087 O\n0.100748 0.566004 0.086913 O\n0.566004 0.100748 0.086913 O\n0.096456 0.597159 0.572411 O\n0.597159 0.096456 0.572411 O\n0.903544 0.402841 0.427589 O\n0.402841 0.903544 0.427589 O\n0.996539 0.996539 0.813181 O\n0.003461 0.003461 0.186819 O\n0.498588 0.498588 0.802658 O\n0.501412 0.501412 0.197342 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ho-Mo-O",
"density": 7.791641110454926,
"density_atomic": 0.07376970056713586,
"volume": 257.5583180347682,
"volume_molar": 8.163433921653793,
"formula_full": "Ho5 Mo2 O12",
"formula_reduced": "Ho5(MoO6)2",
"formula_anonymous": "A2B5C12",
"energy": -167.47239814000002,
"energy_per_atom": -8.814336744210527,
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"updated_at": "2021-11-28T01:37:24.695000Z",
"spacegroup": 12
},
{
"id": "mp-680813",
"created_at": "2022-09-04T14:47:07.597143Z",
"structure_string": "Sr4 In24 Cu28\n1.0\n6.387957 -6.391901 0.000000\n6.387957 6.391901 0.000000\n0.000000 0.000000 12.749604\nSr In Cu\n4 24 28\ndirect\n0.752061 0.247939 0.500000 Sr\n0.247939 0.752061 0.500000 Sr\n0.247939 0.752061 0.000000 Sr\n0.752061 0.247939 0.000000 Sr\n0.386173 0.111694 0.435749 In\n0.111694 0.386173 0.435749 In\n0.111694 0.386173 0.064251 In\n0.613036 0.613036 0.431927 In\n0.782449 0.052898 0.250000 In\n0.888306 0.613827 0.935749 In\n0.593305 0.314319 0.750000 In\n0.613827 0.888306 0.564251 In\n0.685682 0.406695 0.250000 In\n0.613036 0.613036 0.068073 In\n0.938315 0.938315 0.884657 In\n0.061685 0.061685 0.384657 In\n0.386173 0.111694 0.064251 In\n0.613827 0.888306 0.935749 In\n0.947102 0.217551 0.750000 In\n0.386964 0.386964 0.931927 In\n0.052898 0.782449 0.250000 In\n0.217551 0.947102 0.750000 In\n0.386964 0.386964 0.568073 In\n0.314318 0.593305 0.750000 In\n0.938315 0.938315 0.615343 In\n0.061685 0.061685 0.115343 In\n0.888306 0.613827 0.564251 In\n0.406695 0.685681 0.250000 In\n0.588610 0.588610 0.854489 Cu\n0.038220 0.696410 0.750000 Cu\n0.906293 0.563431 0.354006 Cu\n0.760967 0.760967 0.750000 Cu\n0.906293 0.563431 0.145994 Cu\n0.740427 0.740427 0.250000 Cu\n0.850969 0.850969 0.081122 Cu\n0.411390 0.411390 0.354489 Cu\n0.850969 0.850969 0.418878 Cu\n0.169307 0.512208 0.250000 Cu\n0.830693 0.487792 0.750000 Cu\n0.436569 0.093707 0.645994 Cu\n0.563431 0.906293 0.354006 Cu\n0.696410 0.038220 0.750000 Cu\n0.303590 0.961780 0.250000 Cu\n0.563431 0.906293 0.145994 Cu\n0.093707 0.436569 0.645994 Cu\n0.239033 0.239033 0.250000 Cu\n0.436569 0.093707 0.854006 Cu\n0.487792 0.830693 0.750000 Cu\n0.093707 0.436569 0.854006 Cu\n0.961780 0.303590 0.250000 Cu\n0.411390 0.411390 0.145511 Cu\n0.512208 0.169307 0.250000 Cu\n0.588610 0.588610 0.645511 Cu\n0.149031 0.149031 0.918878 Cu\n0.149031 0.149031 0.581122 Cu\n0.259573 0.259573 0.750000 Cu\n",
"nsites": 56,
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"volume": 1041.1629744730742,
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"formula_full": "Sr4 In24 Cu28",
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"spacegroup": 63
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{
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"created_at": "2022-09-04T14:42:40.306264Z",
"structure_string": "Eu1 Cu2 Ge2\n1.0\n-2.097233 2.097233 5.139981\n2.097233 -2.097233 5.139981\n2.097233 2.097233 -5.139981\nEu Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.623373 0.623373 0.000000 Ge\n0.376627 0.376627 0.000000 Ge\n",
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"formula_full": "Eu1 Cu2 Ge2",
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{
"id": "mp-1218233",
"created_at": "2022-09-04T14:40:13.674861Z",
"structure_string": "Ta12 Mn4 Fe2 O36\n1.0\n3.424396 9.961122 0.000000\n-3.424396 9.961122 0.000000\n0.000000 6.453994 9.617454\nTa Mn Fe O\n12 4 2 36\ndirect\n0.112199 0.112199 0.609747 Ta\n0.443791 0.443791 0.944645 Ta\n0.776548 0.776548 0.277709 Ta\n0.110284 0.110284 0.111352 Ta\n0.443710 0.443710 0.442930 Ta\n0.776743 0.776743 0.776788 Ta\n0.887801 0.887801 0.390253 Ta\n0.223452 0.223452 0.722291 Ta\n0.556209 0.556209 0.055355 Ta\n0.223257 0.223257 0.223212 Ta\n0.556290 0.556290 0.557070 Ta\n0.889716 0.889716 0.888648 Ta\n0.666452 0.666452 0.166257 Mn\n0.333548 0.333548 0.833743 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666377 0.666377 0.667453 Fe\n0.333623 0.333623 0.332547 Fe\n0.398792 0.813921 0.606156 O\n0.731236 0.146554 0.940467 O\n0.065599 0.480390 0.271727 O\n0.813921 0.398792 0.606156 O\n0.146554 0.731236 0.940467 O\n0.480390 0.065599 0.271727 O\n0.007182 0.007182 0.300752 O\n0.342082 0.342082 0.634499 O\n0.674803 0.674803 0.967978 O\n0.869768 0.869768 0.577414 O\n0.203803 0.203803 0.910402 O\n0.536696 0.536696 0.243142 O\n0.601208 0.186079 0.393844 O\n0.934401 0.519610 0.728273 O\n0.268764 0.853446 0.059533 O\n0.186079 0.601208 0.393844 O\n0.519610 0.934401 0.728273 O\n0.853446 0.268764 0.059533 O\n0.992818 0.992818 0.699248 O\n0.325197 0.325197 0.032022 O\n0.657918 0.657918 0.365501 O\n0.130232 0.130232 0.422586 O\n0.463304 0.463304 0.756858 O\n0.796197 0.796197 0.089598 O\n0.982463 0.349898 0.167061 O\n0.650102 0.017537 0.832939 O\n0.316524 0.683476 0.500000 O\n0.349898 0.982463 0.167061 O\n0.017537 0.650102 0.832939 O\n0.683476 0.316524 0.500000 O\n0.893372 0.893372 0.211945 O\n0.562332 0.562332 0.875015 O\n0.230838 0.230838 0.539851 O\n0.769162 0.769162 0.460149 O\n0.437668 0.437668 0.124985 O\n0.106628 0.106628 0.788055 O\n",
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"volume": 656.1186063059988,
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"formula_full": "Ta12 Mn4 Fe2 O36",
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{
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"structure_string": "Nb1 Cr3\n1.0\n0.000000 2.982147 2.982147\n2.982147 0.000000 2.982147\n2.982147 2.982147 0.000000\nNb Cr\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Cr\n0.250000 0.250000 0.250000 Cr\n0.500000 0.500000 0.500000 Cr\n",
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{
"id": "mp-1194089",
"created_at": "2022-09-04T14:47:02.039902Z",
"structure_string": "Ca1 Mn28\n1.0\n-4.381069 4.381069 4.381069\n4.381069 -4.381069 4.381069\n4.381069 4.381069 -4.381069\nCa Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Ca\n0.626868 0.000000 0.000000 Mn\n0.000000 0.626868 0.000000 Mn\n0.000000 0.000000 0.626868 Mn\n0.373132 0.373132 0.373132 Mn\n0.390246 0.678226 0.000000 Mn\n0.712020 0.321774 0.321774 Mn\n0.390246 0.000000 0.678226 Mn\n0.678226 0.390246 0.000000 Mn\n0.000000 0.390246 0.678226 Mn\n0.321774 0.712020 0.321774 Mn\n0.321774 0.321774 0.712020 Mn\n0.000000 0.678226 0.390246 Mn\n0.678226 0.000000 0.390246 Mn\n0.609754 0.609754 0.287980 Mn\n0.287980 0.609754 0.609754 Mn\n0.609754 0.287980 0.609754 Mn\n0.381406 0.201266 0.000000 Mn\n0.180140 0.798734 0.798734 Mn\n0.381406 0.000000 0.201266 Mn\n0.201266 0.381406 0.000000 Mn\n0.000000 0.381406 0.201266 Mn\n0.798734 0.180140 0.798734 Mn\n0.798734 0.798734 0.180140 Mn\n0.000000 0.201266 0.381406 Mn\n0.201266 0.000000 0.381406 Mn\n0.618594 0.618594 0.819860 Mn\n0.819860 0.618594 0.618594 Mn\n0.618594 0.819860 0.618594 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ca",
"Mn"
],
"chemical_system": "Ca-Mn",
"density": 7.792024091071151,
"density_atomic": 0.08621795686198026,
"volume": 336.3568455516046,
"volume_molar": 6.9847871362115255,
"formula_full": "Ca1 Mn28",
"formula_reduced": "CaMn28",
"formula_anonymous": "AB28",
"energy": -256.50392766,
"energy_per_atom": -8.84496302275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.50392766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1152449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.114000Z",
"spacegroup": 217
},
{
"id": "mp-22788",
"created_at": "2022-09-04T14:42:07.233710Z",
"structure_string": "Eu1 P2 Ru2\n1.0\n-2.027886 2.027886 5.390085\n2.027886 -2.027886 5.390085\n2.027886 2.027886 -5.390085\nEu P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.643005 0.643005 0.000000 P\n0.356995 0.356995 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"P",
"Ru"
],
"chemical_system": "Eu-P-Ru",
"density": 7.7920823810864315,
"density_atomic": 0.05639327609894145,
"volume": 88.66305251050761,
"volume_molar": 10.678827648590966,
"formula_full": "Eu1 P2 Ru2",
"formula_reduced": "Eu(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -44.52126129,
"energy_per_atom": -8.904252258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.52126129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8441958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.350000Z",
"spacegroup": 139
}
]
}