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{
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{
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{
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"structure_string": "Yb3 In3 Pt3\n1.0\n3.794774 -6.572742 0.000000\n3.794774 6.572742 0.000000\n0.000000 0.000000 4.018307\nYb In Pt\n3 3 3\ndirect\n0.403439 0.000000 0.000000 Yb\n0.000000 0.403439 0.000000 Yb\n0.596561 0.596561 0.000000 Yb\n0.739644 0.000000 0.500000 In\n0.000000 0.739644 0.500000 In\n0.260356 0.260356 0.500000 In\n0.333333 0.666667 0.500000 Pt\n0.666667 0.333333 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-755742",
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"structure_string": "Ho4 Sb4 O14\n1.0\n-3.699845 3.853137 5.319221\n3.699845 -3.853137 5.319221\n3.699845 3.853137 -5.319221\nHo Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.128841 0.828191 0.203126 O\n0.119030 0.872165 0.753134 O\n0.371159 0.574285 0.699350 O\n0.125065 0.425715 0.796874 O\n0.625065 0.828191 0.699350 O\n0.380970 0.134104 0.753134 O\n0.750000 0.531594 0.781594 O\n0.250000 0.468406 0.218406 O\n0.619030 0.865896 0.246866 O\n0.628841 0.425715 0.300650 O\n0.874935 0.574285 0.203126 O\n0.374935 0.171809 0.300650 O\n0.880970 0.127835 0.246866 O\n0.871159 0.171809 0.796874 O\n",
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{
"id": "mp-1218308",
"created_at": "2022-09-04T14:44:11.718329Z",
"structure_string": "Ta16 Se64 Br8\n1.0\n14.564568 0.000000 0.000000\n0.000000 13.000173 0.000000\n0.000000 9.722225 13.249891\nTa Se Br\n16 64 8\ndirect\n0.882667 0.219660 0.804056 Ta\n0.382667 0.780340 0.695944 Ta\n0.117333 0.780340 0.195944 Ta\n0.617333 0.219660 0.304056 Ta\n0.857856 0.009833 0.725885 Ta\n0.357856 0.990167 0.774115 Ta\n0.142144 0.990167 0.274115 Ta\n0.642144 0.009833 0.225885 Ta\n0.888910 0.489306 0.770784 Ta\n0.388910 0.510694 0.729216 Ta\n0.111090 0.510694 0.229216 Ta\n0.611090 0.489306 0.270784 Ta\n0.879121 0.747667 0.745939 Ta\n0.379121 0.252333 0.754061 Ta\n0.120879 0.252333 0.254061 Ta\n0.620879 0.747667 0.245939 Ta\n0.930651 0.712074 0.603899 Se\n0.430651 0.287926 0.896101 Se\n0.069349 0.287926 0.396101 Se\n0.569349 0.712074 0.103899 Se\n0.863248 0.780823 0.894835 Se\n0.363248 0.219177 0.605165 Se\n0.136752 0.219177 0.105165 Se\n0.636752 0.780823 0.394835 Se\n0.004972 0.926144 0.678348 Se\n0.504972 0.073856 0.821652 Se\n0.995028 0.073856 0.321652 Se\n0.495028 0.926144 0.178348 Se\n0.320105 0.989779 0.521428 Se\n0.820105 0.010221 0.978572 Se\n0.679895 0.010221 0.478572 Se\n0.179895 0.989779 0.021428 Se\n0.742791 0.345575 0.821352 Se\n0.242791 0.654425 0.678648 Se\n0.257209 0.654425 0.178648 Se\n0.757209 0.345575 0.321352 Se\n0.966483 0.259379 0.920452 Se\n0.466483 0.740621 0.579548 Se\n0.033517 0.740621 0.079548 Se\n0.533517 0.259379 0.420452 Se\n0.774025 0.687726 0.652195 Se\n0.274025 0.312274 0.847805 Se\n0.225975 0.312274 0.347805 Se\n0.725975 0.687726 0.152195 Se\n0.800855 0.423759 0.657996 Se\n0.300855 0.576241 0.842004 Se\n0.199145 0.576241 0.342004 Se\n0.699145 0.423759 0.157996 Se\n0.867406 0.993671 0.574491 Se\n0.367406 0.006329 0.925509 Se\n0.132594 0.006329 0.425509 Se\n0.632594 0.993671 0.074491 Se\n0.842906 0.508729 0.913600 Se\n0.342906 0.491271 0.586400 Se\n0.157094 0.491271 0.086400 Se\n0.657094 0.508729 0.413600 Se\n0.951252 0.228539 0.646409 Se\n0.451252 0.771461 0.853591 Se\n0.048748 0.771461 0.353591 Se\n0.548748 0.228539 0.146409 Se\n0.000135 0.567791 0.856297 Se\n0.500135 0.432209 0.643703 Se\n0.999865 0.432209 0.143703 Se\n0.499865 0.567791 0.356297 Se\n0.034324 0.378182 0.755219 Se\n0.534324 0.621818 0.744781 Se\n0.965676 0.621818 0.244781 Se\n0.465676 0.378182 0.255219 Se\n0.996647 0.052959 0.814050 Se\n0.496647 0.947041 0.685950 Se\n0.003353 0.947041 0.185950 Se\n0.503353 0.052959 0.314050 Se\n0.732209 0.817389 0.796853 Se\n0.232209 0.182611 0.703147 Se\n0.267791 0.182611 0.203147 Se\n0.767791 0.817389 0.296853 Se\n0.748458 0.069013 0.825386 Se\n0.248458 0.930987 0.674614 Se\n0.251542 0.930987 0.174614 Se\n0.751542 0.069013 0.325386 Se\n0.218411 0.838431 0.885790 Br\n0.718411 0.161569 0.614210 Br\n0.781589 0.161569 0.114210 Br\n0.281589 0.838431 0.385790 Br\n0.132370 0.528739 0.544716 Br\n0.632370 0.471261 0.955284 Br\n0.867630 0.471261 0.455284 Br\n0.367630 0.528739 0.044716 Br\n",
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{
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{
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"structure_string": "Al8 P4 O32\n1.0\n7.775735 0.000000 0.000000\n0.000000 7.988331 0.000000\n0.000000 0.000000 10.030741\nAl P O\n8 4 32\ndirect\n0.966470 0.504716 0.701799 Al\n0.033530 0.004716 0.298201 Al\n0.466470 0.004716 0.798201 Al\n0.533530 0.504716 0.201799 Al\n0.847294 0.876756 0.854086 Al\n0.152706 0.376756 0.145914 Al\n0.347294 0.376756 0.645914 Al\n0.652706 0.876756 0.354086 Al\n0.813370 0.521879 0.983124 P\n0.186630 0.021879 0.016876 P\n0.313370 0.021879 0.516876 P\n0.686630 0.521879 0.483124 P\n0.791311 0.714467 0.977690 O\n0.208689 0.214467 0.022310 O\n0.291311 0.214467 0.522310 O\n0.708689 0.714467 0.477690 O\n0.661275 0.448359 0.061210 O\n0.338725 0.948359 0.938790 O\n0.161275 0.948359 0.438790 O\n0.838725 0.448359 0.561210 O\n0.818535 0.447456 0.840138 O\n0.181465 0.947456 0.159862 O\n0.318535 0.947456 0.659862 O\n0.681465 0.447456 0.340138 O\n0.984657 0.479706 0.050705 O\n0.015343 0.979706 0.949295 O\n0.484657 0.979706 0.449295 O\n0.515343 0.479706 0.550705 O\n0.964019 0.716510 0.760393 O\n0.035981 0.216510 0.239607 O\n0.464019 0.216510 0.739607 O\n0.535981 0.716510 0.260393 O\n0.672858 0.040240 0.901274 O\n0.327142 0.540240 0.098726 O\n0.172858 0.540240 0.598726 O\n0.827142 0.040240 0.401274 O\n0.637244 0.856298 0.755311 O\n0.362756 0.356298 0.244689 O\n0.137244 0.356298 0.744689 O\n0.862756 0.856298 0.255311 O\n0.865896 0.028013 0.707790 O\n0.134104 0.528013 0.292210 O\n0.365896 0.528013 0.792210 O\n0.634104 0.028013 0.207790 O\n",
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{
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"density_atomic": 0.07558940617338372,
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"formula_full": "Na2 Co4 O6",
"formula_reduced": "NaCo2O3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:28.482000Z",
"spacegroup": 4
},
{
"id": "mp-1079392",
"created_at": "2022-09-04T14:44:10.835001Z",
"structure_string": "Ce2 Co2 Sb4\n1.0\n4.378233 0.000000 0.000000\n0.000000 4.378233 0.000000\n0.000000 0.000000 9.587211\nCe Co Sb\n2 2 4\ndirect\n0.750000 0.750000 0.733817 Ce\n0.250000 0.250000 0.266183 Ce\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.000000 Sb\n0.750000 0.250000 0.000000 Sb\n0.750000 0.750000 0.358523 Sb\n0.250000 0.250000 0.641477 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Co",
"Sb"
],
"chemical_system": "Ce-Co-Sb",
"density": 7.997794648531576,
"density_atomic": 0.043531132038845385,
"volume": 183.7765209703513,
"volume_molar": 13.834100970831843,
"formula_full": "Ce2 Co2 Sb4",
"formula_reduced": "CeCoSb2",
"formula_anonymous": "ABC2",
"energy": -48.50220101,
"energy_per_atom": -6.06277512625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -47.73420101,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:29.973000Z",
"spacegroup": 129
},
{
"id": "mp-1096410",
"created_at": "2022-09-04T14:44:10.844962Z",
"structure_string": "La1 Ag2 Hg1\n1.0\n-5.916129 6.170150 8.764958\n5.916129 -6.170150 8.764958\n5.916129 6.170150 -8.764958\nLa Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.254321 0.254321 Ag\n0.000000 0.745679 0.745679 Ag\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-La",
"density": 0.7204109344189086,
"density_atomic": 0.0031254805698477353,
"volume": 1279.803188856448,
"volume_molar": 192.67887370975984,
"formula_full": "La1 Ag2 Hg1",
"formula_reduced": "LaAg2Hg",
"formula_anonymous": "ABC2",
"energy": -5.94879255,
"energy_per_atom": -1.4871981375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -5.94879255,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.2716342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.006000Z",
"spacegroup": 71
}
]
}