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{
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{
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{
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{
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{
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{
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"structure_string": "Lu4 I12 O36\n1.0\n6.194620 0.000000 0.000000\n0.000000 8.710552 0.000000\n0.000000 6.982324 15.069921\nLu I O\n4 12 36\ndirect\n0.781471 0.650702 0.390420 Lu\n0.718529 0.650702 0.890420 Lu\n0.281471 0.349298 0.109580 Lu\n0.218529 0.349298 0.609580 Lu\n0.351794 0.849895 0.981823 I\n0.406929 0.916408 0.698540 I\n0.648206 0.150105 0.018177 I\n0.695986 0.574404 0.638105 I\n0.851794 0.150105 0.518177 I\n0.593071 0.083592 0.301460 I\n0.195986 0.425596 0.861895 I\n0.304014 0.425596 0.361895 I\n0.148206 0.849895 0.481823 I\n0.093071 0.916408 0.198540 I\n0.804014 0.574404 0.138105 I\n0.906929 0.083592 0.801460 I\n0.061215 0.150595 0.437668 O\n0.902738 0.404536 0.669019 O\n0.321893 0.156591 0.256447 O\n0.649746 0.381505 0.978114 O\n0.438785 0.150595 0.937668 O\n0.079894 0.843097 0.109884 O\n0.597262 0.404536 0.169019 O\n0.351471 0.376860 0.477927 O\n0.920106 0.156903 0.890116 O\n0.973458 0.877058 0.386551 O\n0.420106 0.843097 0.609884 O\n0.097262 0.595464 0.330981 O\n0.402738 0.595464 0.830981 O\n0.473458 0.122942 0.113449 O\n0.938785 0.849405 0.562332 O\n0.485063 0.139606 0.636798 O\n0.851471 0.623140 0.022073 O\n0.456636 0.438581 0.681574 O\n0.350254 0.618495 0.021886 O\n0.043364 0.438581 0.181574 O\n0.026542 0.122942 0.613449 O\n0.561215 0.849405 0.062332 O\n0.543364 0.561419 0.318426 O\n0.850254 0.381505 0.478114 O\n0.821893 0.843409 0.243553 O\n0.149746 0.618495 0.521886 O\n0.648529 0.623140 0.522073 O\n0.514937 0.860394 0.363202 O\n0.148529 0.376860 0.977927 O\n0.526542 0.877058 0.886551 O\n0.579894 0.156903 0.390116 O\n0.178107 0.156591 0.756447 O\n0.014937 0.139606 0.136798 O\n0.678107 0.843409 0.743553 O\n0.985063 0.860394 0.863202 O\n0.956636 0.561419 0.818426 O\n",
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{
"id": "mp-1213807",
"created_at": "2022-09-04T14:48:26.146523Z",
"structure_string": "Ce8 Si8 Pd8\n1.0\n5.816555 0.000000 0.000000\n0.000000 7.855241 0.000000\n0.000000 0.359344 10.689303\nCe Si Pd\n8 8 8\ndirect\n0.363305 0.964212 0.138690 Ce\n0.636695 0.035788 0.861310 Ce\n0.863305 0.535788 0.861310 Ce\n0.136695 0.464212 0.138690 Ce\n0.869584 0.824635 0.369162 Ce\n0.130416 0.175365 0.630838 Ce\n0.369584 0.675365 0.630838 Ce\n0.630416 0.324635 0.369162 Ce\n0.864066 0.535238 0.574819 Si\n0.135934 0.464762 0.425181 Si\n0.364066 0.964762 0.425181 Si\n0.635934 0.035238 0.574819 Si\n0.650184 0.619629 0.148689 Si\n0.349816 0.380371 0.851311 Si\n0.150184 0.880371 0.851311 Si\n0.849816 0.119629 0.148689 Si\n0.903428 0.832895 0.051874 Pd\n0.096572 0.167105 0.948126 Pd\n0.403428 0.667105 0.948126 Pd\n0.596572 0.332895 0.051874 Pd\n0.890002 0.818595 0.669377 Pd\n0.109998 0.181405 0.330623 Pd\n0.390002 0.681405 0.330623 Pd\n0.609998 0.318595 0.669377 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pd"
],
"chemical_system": "Ce-Pd-Si",
"density": 7.46962636641283,
"density_atomic": 0.04914015263046478,
"volume": 488.39897141713465,
"volume_molar": 12.255030637138338,
"formula_full": "Ce8 Si8 Pd8",
"formula_reduced": "CeSiPd",
"formula_anonymous": "ABC",
"energy": -152.93177626,
"energy_per_atom": -6.372157344166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.49977626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5585409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.301000Z",
"spacegroup": 14
},
{
"id": "mp-1105892",
"created_at": "2022-09-04T14:48:26.148734Z",
"structure_string": "Sm14 Pd6\n1.0\n0.000000 0.000000 -6.455185\n-5.058376 -8.722967 0.000000\n-5.058376 8.722967 0.000000\nSm Pd\n14 6\ndirect\n0.448551 0.333417 0.666583 Sm\n0.948551 0.666583 0.333417 Sm\n0.246072 0.126513 0.873487 Sm\n0.245547 0.747065 0.873544 Sm\n0.245547 0.126456 0.252935 Sm\n0.746072 0.873487 0.126513 Sm\n0.745547 0.252935 0.126456 Sm\n0.745547 0.873544 0.747065 Sm\n0.445965 0.537790 0.462210 Sm\n0.445188 0.924781 0.462386 Sm\n0.445188 0.537614 0.075219 Sm\n0.945965 0.462210 0.537790 Sm\n0.945188 0.075219 0.537614 Sm\n0.945188 0.462386 0.924781 Sm\n0.190305 0.810944 0.189056 Pd\n0.190319 0.377956 0.188947 Pd\n0.190319 0.811053 0.622044 Pd\n0.690305 0.189056 0.810944 Pd\n0.690319 0.622044 0.811053 Pd\n0.690319 0.188947 0.377956 Pd\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sm",
"Pd"
],
"chemical_system": "Pd-Sm",
"density": 7.997413163212831,
"density_atomic": 0.03510879864219345,
"volume": 569.6577716551137,
"volume_molar": 17.152796429675163,
"formula_full": "Sm14 Pd6",
"formula_reduced": "Sm7Pd3",
"formula_anonymous": "A3B7",
"energy": -107.40733631,
"energy_per_atom": -5.370366815500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.40733631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.702000Z",
"spacegroup": 186
},
{
"id": "mp-864982",
"created_at": "2022-09-04T14:48:26.151549Z",
"structure_string": "Dy2 Br6\n1.0\n5.354576 -9.274398 0.000000\n5.354576 9.274398 0.000000\n0.000000 0.000000 3.743935\nDy Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.219086 0.438172 0.250000 Br\n0.561828 0.780914 0.250000 Br\n0.219086 0.780914 0.250000 Br\n0.780914 0.561828 0.750000 Br\n0.438172 0.219086 0.750000 Br\n0.780914 0.219086 0.750000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Dy",
"Br"
],
"chemical_system": "Br-Dy",
"density": 3.5922371890878035,
"density_atomic": 0.021513985662754344,
"volume": 371.8511356010541,
"volume_molar": 27.991748504442445,
"formula_full": "Dy2 Br6",
"formula_reduced": "DyBr3",
"formula_anonymous": "AB3",
"energy": -37.06045852,
"energy_per_atom": -4.632557315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.85645852,
"band_gap": 3.0029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.536000Z",
"spacegroup": 194
}
]
}