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{
"id": "mp-675472",
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{
"id": "mp-16569",
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"structure_string": "Al102 Re24 Si12\n1.0\n12.927174 0.000000 0.000000\n0.000000 12.927174 0.000000\n0.000000 0.000000 12.927174\nAl Re Si\n102 24 12\ndirect\n0.165595 0.100575 0.000000 Al\n0.000000 0.165595 0.100575 Al\n0.100575 0.000000 0.165595 Al\n0.899425 0.000000 0.165595 Al\n0.000000 0.834405 0.899425 Al\n0.899425 0.000000 0.834405 Al\n0.000000 0.834405 0.100575 Al\n0.000000 0.165595 0.899425 Al\n0.100575 0.000000 0.834405 Al\n0.165595 0.899425 0.000000 Al\n0.834405 0.100575 0.000000 Al\n0.834405 0.899425 0.000000 Al\n0.332149 0.399258 0.500000 Al\n0.500000 0.332149 0.399258 Al\n0.399258 0.500000 0.332149 Al\n0.600742 0.500000 0.332149 Al\n0.500000 0.667851 0.600742 Al\n0.600742 0.500000 0.667851 Al\n0.500000 0.667851 0.399258 Al\n0.500000 0.332149 0.600742 Al\n0.399258 0.500000 0.667851 Al\n0.332149 0.600742 0.500000 Al\n0.667851 0.399258 0.500000 Al\n0.667851 0.600742 0.500000 Al\n0.364234 0.000000 0.000000 Al\n0.000000 0.364234 0.000000 Al\n0.000000 0.000000 0.364234 Al\n0.000000 0.635766 0.000000 Al\n0.000000 0.000000 0.635766 Al\n0.635766 0.000000 0.000000 Al\n0.111228 0.500000 0.500000 Al\n0.500000 0.111228 0.500000 Al\n0.500000 0.500000 0.111228 Al\n0.500000 0.888772 0.500000 Al\n0.500000 0.500000 0.888772 Al\n0.888772 0.500000 0.500000 Al\n0.120272 0.186921 0.303993 Al\n0.303993 0.120272 0.186921 Al\n0.186921 0.303993 0.120272 Al\n0.813079 0.696007 0.120272 Al\n0.303993 0.879728 0.813079 Al\n0.813079 0.303993 0.879728 Al\n0.696007 0.879728 0.186921 Al\n0.696007 0.120272 0.813079 Al\n0.186921 0.696007 0.879728 Al\n0.120272 0.813079 0.696007 Al\n0.879728 0.186921 0.696007 Al\n0.879728 0.813079 0.303993 Al\n0.879728 0.813079 0.696007 Al\n0.696007 0.879728 0.813079 Al\n0.813079 0.696007 0.879728 Al\n0.186921 0.303993 0.879728 Al\n0.696007 0.120272 0.186921 Al\n0.186921 0.696007 0.120272 Al\n0.303993 0.120272 0.813079 Al\n0.303993 0.879728 0.186921 Al\n0.813079 0.303993 0.120272 Al\n0.879728 0.186921 0.303993 Al\n0.120272 0.813079 0.303993 Al\n0.120272 0.186921 0.696007 Al\n0.391523 0.314874 0.193176 Al\n0.193176 0.391523 0.314874 Al\n0.314874 0.193176 0.391523 Al\n0.685126 0.806824 0.391523 Al\n0.193176 0.608477 0.685126 Al\n0.685126 0.193176 0.608477 Al\n0.806824 0.608477 0.314874 Al\n0.806824 0.391523 0.685126 Al\n0.314874 0.806824 0.608477 Al\n0.391523 0.685126 0.806824 Al\n0.608477 0.314874 0.806824 Al\n0.608477 0.685126 0.193176 Al\n0.608477 0.685126 0.806824 Al\n0.806824 0.608477 0.685126 Al\n0.685126 0.806824 0.608477 Al\n0.314874 0.193176 0.608477 Al\n0.806824 0.391523 0.314874 Al\n0.314874 0.806824 0.391523 Al\n0.193176 0.391523 0.685126 Al\n0.193176 0.608477 0.314874 Al\n0.685126 0.193176 0.391523 Al\n0.608477 0.314874 0.193176 Al\n0.391523 0.685126 0.193176 Al\n0.391523 0.314874 0.806824 Al\n0.871060 0.896267 0.500000 Al\n0.871060 0.103733 0.500000 Al\n0.128940 0.896267 0.500000 Al\n0.103733 0.500000 0.871060 Al\n0.500000 0.128940 0.896267 Al\n0.500000 0.871060 0.103733 Al\n0.896267 0.500000 0.871060 Al\n0.500000 0.871060 0.896267 Al\n0.896267 0.500000 0.128940 Al\n0.103733 0.500000 0.128940 Al\n0.500000 0.128940 0.103733 Al\n0.128940 0.103733 0.500000 Al\n0.686647 0.000000 0.500000 Al\n0.000000 0.500000 0.686647 Al\n0.500000 0.686647 0.000000 Al\n0.000000 0.500000 0.313353 Al\n0.500000 0.313353 0.000000 Al\n0.313353 0.000000 0.500000 Al\n0.165552 0.298909 0.500000 Re\n0.500000 0.165552 0.298909 Re\n0.298909 0.500000 0.165552 Re\n0.701091 0.500000 0.165552 Re\n0.500000 0.834448 0.701091 Re\n0.701091 0.500000 0.834448 Re\n0.500000 0.834448 0.298909 Re\n0.834448 0.701091 0.500000 Re\n0.834448 0.298909 0.500000 Re\n0.165552 0.701091 0.500000 Re\n0.298909 0.500000 0.834448 Re\n0.500000 0.165552 0.701091 Re\n0.672574 0.791134 0.000000 Re\n0.672574 0.208866 0.000000 Re\n0.327426 0.791134 0.000000 Re\n0.208866 0.000000 0.672574 Re\n0.000000 0.327426 0.791134 Re\n0.000000 0.672574 0.208866 Re\n0.791134 0.000000 0.672574 Re\n0.000000 0.672574 0.791134 Re\n0.791134 0.000000 0.327426 Re\n0.208866 0.000000 0.327426 Re\n0.000000 0.327426 0.208866 Re\n0.327426 0.208866 0.000000 Re\n0.000000 0.679223 0.403331 Si\n0.679223 0.596669 0.000000 Si\n0.679223 0.403331 0.000000 Si\n0.320777 0.596669 0.000000 Si\n0.403331 0.000000 0.679223 Si\n0.000000 0.320777 0.596669 Si\n0.596669 0.000000 0.679223 Si\n0.000000 0.679223 0.596669 Si\n0.596669 0.000000 0.320777 Si\n0.403331 0.000000 0.320777 Si\n0.000000 0.320777 0.403331 Si\n0.320777 0.403331 0.000000 Si\n",
"nsites": 138,
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"elements": [
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"Re",
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],
"chemical_system": "Al-Re-Si",
"density": 5.809671496718701,
"density_atomic": 0.06388049945157259,
"volume": 2160.283673182877,
"volume_molar": 9.427197363360234,
"formula_full": "Al102 Re24 Si12",
"formula_reduced": "Al17(Re2Si)2",
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"energy": -776.38211668,
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"updated_at": "2021-11-28T01:35:04.128000Z",
"spacegroup": 200
},
{
"id": "mp-18663",
"created_at": "2022-09-04T14:48:04.096734Z",
"structure_string": "Al34 Si8 Pd16\n1.0\n-6.488719 6.488719 5.400594\n6.488719 -6.488719 5.400594\n6.488719 6.488719 -5.400594\nAl Si Pd\n34 8 16\ndirect\n0.750000 0.250000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.285965 0.447979 0.334542 Al\n0.201422 0.035965 0.337985 Al\n0.697979 0.863437 0.662015 Al\n0.113437 0.951422 0.665458 Al\n0.964035 0.302021 0.165458 Al\n0.048578 0.714035 0.162015 Al\n0.552021 0.886563 0.837985 Al\n0.136563 0.798578 0.834542 Al\n0.567204 0.498396 0.511003 Al\n0.306201 0.317204 0.568808 Al\n0.748396 0.737393 0.431192 Al\n0.987393 0.056201 0.488997 Al\n0.682796 0.251604 0.988997 Al\n0.943799 0.432796 0.931192 Al\n0.501604 0.012607 0.068808 Al\n0.262607 0.693799 0.011003 Al\n0.780110 0.488163 0.728766 Al\n0.301343 0.530110 0.791946 Al\n0.738163 0.509397 0.208054 Al\n0.759397 0.051343 0.271234 Al\n0.469890 0.261837 0.771234 Al\n0.948657 0.219890 0.708054 Al\n0.511837 0.240603 0.291946 Al\n0.490603 0.698657 0.228766 Al\n0.900279 0.570138 0.523805 Al\n0.626474 0.650279 0.830142 Al\n0.820138 0.796333 0.169858 Al\n0.046333 0.376474 0.476195 Al\n0.349721 0.179862 0.976195 Al\n0.623526 0.099721 0.669858 Al\n0.429862 0.953667 0.330142 Al\n0.203667 0.373526 0.023805 Al\n0.196495 0.161107 0.133983 Si\n0.312513 0.946495 0.535389 Si\n0.411107 0.777124 0.464611 Si\n0.027124 0.062513 0.866017 Si\n0.053505 0.588893 0.366017 Si\n0.937487 0.803505 0.964611 Si\n0.838893 0.972876 0.035389 Si\n0.222876 0.687487 0.633983 Si\n0.832992 0.138098 0.887175 Pd\n0.195817 0.582992 0.194894 Pd\n0.388098 0.000924 0.805106 Pd\n0.250924 0.945817 0.112825 Pd\n0.417008 0.611902 0.612825 Pd\n0.054183 0.167008 0.305106 Pd\n0.861902 0.749076 0.694894 Pd\n0.999076 0.804183 0.387175 Pd\n0.035108 0.497997 0.727525 Pd\n0.557583 0.785108 0.037111 Pd\n0.747997 0.520471 0.962889 Pd\n0.770471 0.307583 0.272475 Pd\n0.214892 0.252003 0.772475 Pd\n0.692417 0.964892 0.462889 Pd\n0.502003 0.229529 0.537111 Pd\n0.479529 0.442417 0.227525 Pd\n",
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],
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"volume": 909.5350818916014,
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"formula_full": "Al34 Si8 Pd16",
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"spacegroup": 88
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{
"id": "mp-1229050",
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"structure_string": "Al18 Co5 Ni3\n1.0\n0.000000 -4.063068 0.000000\n-5.843043 -2.031534 1.656239\n-5.827626 -2.031534 -13.542634\nAl Co Ni\n18 5 3\ndirect\n0.319523 0.089427 0.271527 Al\n0.318921 0.590433 0.771724 Al\n0.681122 0.411144 0.226613 Al\n0.680920 0.909452 0.728707 Al\n0.496269 0.639164 0.368298 Al\n0.496431 0.138711 0.868427 Al\n0.505430 0.859185 0.129955 Al\n0.503722 0.361022 0.631534 Al\n0.700314 0.195202 0.404170 Al\n0.699124 0.694989 0.906763 Al\n0.296244 0.311597 0.095915 Al\n0.299692 0.805115 0.595500 Al\n0.000826 0.748904 0.249443 Al\n0.999859 0.250303 0.749980 Al\n0.097476 0.776716 0.028332 Al\n0.095504 0.281834 0.527159 Al\n0.904578 0.718009 0.472834 Al\n0.903572 0.218947 0.973909 Al\n0.113039 0.418152 0.355769 Co\n0.113562 0.918580 0.854295 Co\n0.886465 0.081804 0.145265 Co\n0.886546 0.582000 0.644908 Co\n0.706111 0.524985 0.062794 Co\n0.706083 0.024742 0.563093 Ni\n0.293705 0.975400 0.437191 Ni\n0.294961 0.474181 0.935897 Ni\n",
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{
"id": "mp-1215090",
"created_at": "2022-09-04T14:41:20.861363Z",
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{
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"structure_string": "Al44 Cd2 O68\n1.0\n11.300311 0.000000 0.000000\n0.000000 9.777996 0.000000\n0.000000 3.216556 11.364284\nAl Cd O\n44 2 68\ndirect\n0.000000 0.000000 0.000000 Al\n0.125020 0.342927 0.214924 Al\n0.001361 0.096464 0.214726 Al\n0.250000 0.502114 0.999791 Al\n0.001953 0.351370 0.948979 Al\n0.000234 0.450328 0.648904 Al\n0.999766 0.549672 0.351096 Al\n0.376327 0.846465 0.207475 Al\n0.123673 0.846465 0.207475 Al\n0.250000 0.596123 0.212264 Al\n0.500000 0.000000 0.000000 Al\n0.998047 0.648630 0.051021 Al\n0.250000 0.849994 0.947829 Al\n0.998639 0.903536 0.785274 Al\n0.122598 0.654638 0.786468 Al\n0.250000 0.942513 0.649015 Al\n0.250000 0.046219 0.353223 Al\n0.622598 0.345362 0.213532 Al\n0.374980 0.342927 0.214924 Al\n0.498639 0.096464 0.214726 Al\n0.750000 0.497886 0.000209 Al\n0.250000 0.150900 0.048843 Al\n0.498047 0.351370 0.948979 Al\n0.250000 0.403117 0.784676 Al\n0.373003 0.154010 0.783055 Al\n0.126997 0.154010 0.783055 Al\n0.499766 0.450328 0.648904 Al\n0.500234 0.549672 0.351096 Al\n0.873003 0.845990 0.216945 Al\n0.626997 0.845990 0.216945 Al\n0.750000 0.596883 0.215324 Al\n0.501953 0.648630 0.051021 Al\n0.750000 0.849100 0.951157 Al\n0.501361 0.903536 0.785274 Al\n0.625020 0.657073 0.785076 Al\n0.377402 0.654638 0.786468 Al\n0.750000 0.953781 0.646777 Al\n0.750000 0.057487 0.350985 Al\n0.877402 0.345362 0.213532 Al\n0.750000 0.150006 0.052171 Al\n0.750000 0.403877 0.787736 Al\n0.623673 0.153535 0.792525 Al\n0.876327 0.153535 0.792525 Al\n0.874980 0.657073 0.785076 Al\n0.250000 0.716911 0.466251 Cd\n0.750000 0.283089 0.533749 Cd\n0.998444 0.093906 0.718222 O\n0.003005 0.296687 0.109570 O\n0.133771 0.458015 0.898495 O\n0.998576 0.190880 0.900555 O\n0.250000 0.598360 0.707247 O\n0.998837 0.595576 0.712956 O\n0.124622 0.345013 0.712685 O\n0.130692 0.656632 0.297693 O\n0.001163 0.404424 0.287044 O\n0.250000 0.795316 0.109735 O\n0.132583 0.548953 0.099129 O\n0.117624 0.954893 0.901149 O\n0.382376 0.954893 0.901149 O\n0.250000 0.689570 0.898339 O\n0.501556 0.093906 0.718222 O\n0.250000 0.094857 0.705664 O\n0.122816 0.843981 0.713260 O\n0.377184 0.843981 0.713260 O\n0.250000 0.940431 0.499782 O\n0.373726 0.152340 0.290785 O\n0.126274 0.152340 0.290785 O\n0.250000 0.898528 0.287789 O\n0.001556 0.906094 0.281778 O\n0.496995 0.296687 0.109570 O\n0.250000 0.311616 0.097352 O\n0.381411 0.045055 0.098839 O\n0.118589 0.045055 0.098839 O\n0.632583 0.451047 0.900871 O\n0.366229 0.458015 0.898495 O\n0.501424 0.190880 0.900555 O\n0.250000 0.202538 0.888325 O\n0.750000 0.592922 0.718322 O\n0.501163 0.595576 0.712956 O\n0.375378 0.345013 0.712685 O\n0.630692 0.343368 0.702307 O\n0.500000 0.500000 0.500000 O\n0.369308 0.656632 0.297693 O\n0.624622 0.654987 0.287315 O\n0.498837 0.404424 0.287044 O\n0.250000 0.407078 0.281678 O\n0.750000 0.797462 0.111675 O\n0.498576 0.809120 0.099445 O\n0.367417 0.548953 0.099129 O\n0.633771 0.541985 0.101505 O\n0.618589 0.954945 0.901161 O\n0.881411 0.954945 0.901161 O\n0.750000 0.688384 0.902648 O\n0.503005 0.703313 0.890430 O\n0.750000 0.101472 0.712211 O\n0.873726 0.847660 0.709215 O\n0.626274 0.847660 0.709215 O\n0.750000 0.059569 0.500218 O\n0.622816 0.156019 0.286740 O\n0.877184 0.156019 0.286740 O\n0.750000 0.905143 0.294336 O\n0.498444 0.906094 0.281778 O\n0.750000 0.310430 0.101661 O\n0.617624 0.045107 0.098851 O\n0.882376 0.045107 0.098851 O\n0.867417 0.451047 0.900871 O\n0.750000 0.204684 0.890265 O\n0.869308 0.343368 0.702307 O\n0.000000 0.500000 0.500000 O\n0.875378 0.654987 0.287315 O\n0.750000 0.401640 0.292753 O\n0.001424 0.809120 0.099445 O\n0.866229 0.541985 0.101505 O\n0.996995 0.703313 0.890430 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Cd-O",
"density": 3.305988765866604,
"density_atomic": 0.09078676090434755,
"volume": 1255.6896937881702,
"volume_molar": 6.6332807779593495,
"formula_full": "Al44 Cd2 O68",
"formula_reduced": "Al22CdO34",
"formula_anonymous": "AB22C34",
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"energy_uncorrected": -835.73774734,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.452000Z",
"spacegroup": 11
},
{
"id": "mp-568153",
"created_at": "2022-09-04T14:48:10.668346Z",
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"updated_at": "2021-11-28T01:38:29.426000Z",
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}
]
}