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{
"id": "mp-554320",
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"structure_string": "P4 Pd4 O14\n1.0\n2.676174 6.688199 0.000000\n-2.676174 6.688199 0.000000\n0.000000 1.118941 8.142423\nP Pd O\n4 4 14\ndirect\n0.264374 0.517746 0.268098 P\n0.735626 0.482254 0.731902 P\n0.482254 0.735626 0.231902 P\n0.517746 0.264374 0.768098 P\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.511703 0.488297 0.250000 O\n0.385725 0.235998 0.290498 O\n0.488297 0.511703 0.750000 O\n0.705915 0.069718 0.905834 O\n0.858490 0.365470 0.907745 O\n0.930282 0.294085 0.594166 O\n0.294085 0.930282 0.094166 O\n0.365470 0.858490 0.407745 O\n0.141510 0.634530 0.092255 O\n0.235998 0.385725 0.790498 O\n0.614275 0.764002 0.709502 O\n0.634530 0.141510 0.592255 O\n0.764002 0.614275 0.209502 O\n0.069718 0.705915 0.405834 O\n",
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{
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"structure_string": "Na14 Y4 P14 O48\n1.0\n5.459822 0.000000 0.000000\n0.000000 12.439752 0.000000\n0.000000 2.244349 16.276655\nNa Y P O\n14 4 14 48\ndirect\n0.146338 0.962374 0.405841 Na\n0.146338 0.537626 0.594159 Na\n0.163489 0.110320 0.136982 Na\n0.163489 0.389680 0.863018 Na\n0.700672 0.516774 0.935958 Na\n0.836511 0.889680 0.863018 Na\n0.299328 0.483226 0.064042 Na\n0.700672 0.983226 0.064042 Na\n0.717025 0.750000 0.500000 Na\n0.853662 0.037626 0.594159 Na\n0.853662 0.462374 0.405841 Na\n0.836511 0.610320 0.136982 Na\n0.299328 0.016774 0.935958 Na\n0.282975 0.250000 0.500000 Na\n0.651356 0.687132 0.725266 Y\n0.348644 0.312868 0.274734 Y\n0.651356 0.812868 0.274734 Y\n0.348644 0.187132 0.725266 Y\n0.136672 0.656992 0.869643 P\n0.157145 0.804888 0.609815 P\n0.583283 0.250000 0.000000 P\n0.416717 0.750000 0.000000 P\n0.157145 0.695112 0.390185 P\n0.863328 0.343008 0.130357 P\n0.136672 0.843008 0.130357 P\n0.627599 0.054154 0.278573 P\n0.842855 0.195112 0.390185 P\n0.842855 0.304888 0.609815 P\n0.863328 0.156992 0.869643 P\n0.372401 0.554154 0.278573 P\n0.372401 0.945846 0.721427 P\n0.627599 0.445846 0.721427 P\n0.940663 0.376825 0.534867 O\n0.853342 0.119301 0.315084 O\n0.022468 0.289298 0.362430 O\n0.554240 0.855770 0.984055 O\n0.853342 0.380699 0.684916 O\n0.677970 0.347124 0.198991 O\n0.121467 0.949547 0.073608 O\n0.322030 0.847124 0.198991 O\n0.422398 0.765192 0.606443 O\n0.546694 0.538183 0.654302 O\n0.878533 0.050453 0.926392 O\n0.453306 0.038183 0.654302 O\n0.059337 0.623175 0.465133 O\n0.889598 0.704689 0.837766 O\n0.421653 0.365405 0.748017 O\n0.770828 0.252241 0.923571 O\n0.445760 0.355770 0.984055 O\n0.940663 0.123175 0.465133 O\n0.578347 0.634595 0.251983 O\n0.146658 0.880699 0.684916 O\n0.554240 0.644230 0.015945 O\n0.252022 0.998270 0.790686 O\n0.059337 0.876825 0.534867 O\n0.229172 0.752241 0.923571 O\n0.546694 0.961817 0.345698 O\n0.146658 0.619301 0.315084 O\n0.121467 0.550453 0.926392 O\n0.453306 0.461817 0.345698 O\n0.747978 0.498270 0.790686 O\n0.229172 0.747759 0.076429 O\n0.022468 0.210702 0.637570 O\n0.878533 0.449547 0.073608 O\n0.252022 0.501730 0.209314 O\n0.770828 0.247759 0.076429 O\n0.110402 0.204689 0.837766 O\n0.577602 0.265192 0.606443 O\n0.677970 0.152876 0.801009 O\n0.421653 0.134595 0.251983 O\n0.322030 0.652876 0.801009 O\n0.445760 0.144230 0.015945 O\n0.577602 0.234808 0.393557 O\n0.747978 0.001730 0.209314 O\n0.110402 0.295311 0.162234 O\n0.977532 0.710702 0.637570 O\n0.889598 0.795311 0.162234 O\n0.578347 0.865405 0.748017 O\n0.977532 0.789298 0.362430 O\n0.422398 0.734808 0.393557 O\n",
"nsites": 80,
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"elements": [
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],
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"formula_full": "Na14 Y4 P14 O48",
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"energy": -588.42341872,
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"updated_at": "2021-11-28T01:35:01.037000Z",
"spacegroup": 13
},
{
"id": "mp-9798",
"created_at": "2022-09-04T14:40:34.197027Z",
"structure_string": "Rb2 Sb4 Se8\n1.0\n6.893930 0.000000 0.000000\n1.796178 6.874004 0.000000\n0.852159 1.518135 9.550426\nRb Sb Se\n2 4 8\ndirect\n0.192163 0.181274 0.567298 Rb\n0.807837 0.818726 0.432702 Rb\n0.851128 0.811949 0.957800 Sb\n0.148872 0.188051 0.042200 Sb\n0.417976 0.603753 0.164372 Sb\n0.582024 0.396247 0.835628 Sb\n0.212889 0.849041 0.886740 Se\n0.787111 0.150959 0.113260 Se\n0.309350 0.933942 0.268131 Se\n0.690650 0.066058 0.731869 Se\n0.404078 0.586487 0.590670 Se\n0.595922 0.413513 0.409330 Se\n0.085914 0.481948 0.217288 Se\n0.914086 0.518052 0.782712 Se\n",
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"elements": [
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"Sb",
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],
"chemical_system": "Rb-Sb-Se",
"density": 4.731768099705716,
"density_atomic": 0.030933470121739557,
"volume": 452.5842055515466,
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"formula_full": "Rb2 Sb4 Se8",
"formula_reduced": "Rb(SbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -57.18310053,
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"updated_at": "2021-11-28T01:34:51.818000Z",
"spacegroup": 2
},
{
"id": "mp-1105715",
"created_at": "2022-09-04T14:40:36.280590Z",
"structure_string": "Ti4 Ge4 S12\n1.0\n3.505250 0.000000 0.000000\n0.000000 9.111142 0.000000\n0.000000 0.000000 13.422029\nTi Ge S\n4 4 12\ndirect\n0.750000 0.346581 0.952734 Ti\n0.750000 0.846581 0.547266 Ti\n0.250000 0.653419 0.047266 Ti\n0.250000 0.153419 0.452734 Ti\n0.250000 0.070879 0.839342 Ge\n0.250000 0.570879 0.660658 Ge\n0.750000 0.929121 0.160658 Ge\n0.750000 0.429121 0.339342 Ge\n0.250000 0.512827 0.892840 S\n0.250000 0.012827 0.607160 S\n0.750000 0.487173 0.107160 S\n0.750000 0.987173 0.392840 S\n0.750000 0.234877 0.786916 S\n0.750000 0.734877 0.713084 S\n0.250000 0.765123 0.213084 S\n0.250000 0.265123 0.286916 S\n0.250000 0.178312 0.008275 S\n0.250000 0.678312 0.491725 S\n0.750000 0.821688 0.991725 S\n0.750000 0.321688 0.508275 S\n",
"nsites": 20,
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"elements": [
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"density": 3.3578556484942075,
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"volume": 428.6570650786854,
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"formula_full": "Ti4 Ge4 S12",
"formula_reduced": "TiGeS3",
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"updated_at": "2021-11-28T01:34:59.099000Z",
"spacegroup": 62
},
{
"id": "mp-15002",
"created_at": "2022-09-04T14:40:43.577006Z",
"structure_string": "Sr4 Ca2 Ir2 O12\n1.0\n5.938817 0.000000 0.000000\n0.000000 5.801226 0.000000\n0.000000 5.750594 8.262550\nSr Ca Ir O\n4 2 2 12\ndirect\n0.046693 0.239766 0.749425 Sr\n0.546693 0.760234 0.750575 Sr\n0.453307 0.239766 0.249425 Sr\n0.953307 0.760234 0.250575 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.026805 0.311242 0.271478 O\n0.526805 0.688758 0.228522 O\n0.973195 0.688758 0.728522 O\n0.473195 0.311242 0.771478 O\n0.729988 0.863041 0.452486 O\n0.229988 0.136959 0.047514 O\n0.270012 0.136959 0.547514 O\n0.770012 0.863041 0.952486 O\n0.311244 0.769379 0.959449 O\n0.811244 0.230621 0.540551 O\n0.688756 0.230621 0.040551 O\n0.188756 0.769379 0.459449 O\n",
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"volume": 284.66483948039644,
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"formula_full": "Sr4 Ca2 Ir2 O12",
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"spacegroup": 14
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{
"id": "mp-1079810",
"created_at": "2022-09-04T14:40:43.580594Z",
"structure_string": "Hf3 Sn6\n1.0\n2.774904 -4.806275 0.000000\n2.774904 4.806275 0.000000\n0.000000 0.000000 7.679698\nHf Sn\n3 6\ndirect\n0.500000 0.500000 0.333333 Hf\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.666667 Hf\n0.167559 0.832441 0.333333 Sn\n0.167559 0.335117 0.000000 Sn\n0.664883 0.832441 0.666667 Sn\n0.832441 0.167559 0.333333 Sn\n0.832441 0.664883 0.000000 Sn\n0.335117 0.167559 0.666667 Sn\n",
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"formula_full": "Hf3 Sn6",
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{
"id": "mp-667368",
"created_at": "2022-09-04T14:40:33.797575Z",
"structure_string": "Si32 O64\n1.0\n-4.335634 9.631942 11.780415\n4.335634 -9.631942 11.780415\n4.335634 9.631942 -11.780415\nSi O\n32 64\ndirect\n0.585652 0.410641 0.542146 Si\n0.756534 0.938342 0.181807 Si\n0.868494 0.410641 0.824989 Si\n0.930833 0.479525 0.082499 Si\n0.868494 0.043506 0.457854 Si\n0.790709 0.119412 0.041932 Si\n0.243466 0.425273 0.181807 Si\n0.069167 0.520475 0.917501 Si\n0.131506 0.589359 0.175011 Si\n0.922521 0.880588 0.671297 Si\n0.077479 0.119412 0.328703 Si\n0.922521 0.251223 0.041932 Si\n0.414348 0.589359 0.457854 Si\n0.602975 0.520475 0.451308 Si\n0.790709 0.748777 0.671297 Si\n0.209291 0.880588 0.958068 Si\n0.930833 0.848333 0.451308 Si\n0.756534 0.574727 0.818193 Si\n0.602975 0.151667 0.082499 Si\n0.414348 0.956494 0.824989 Si\n0.077479 0.748777 0.958068 Si\n0.118084 0.802386 0.684301 Si\n0.397025 0.848333 0.917501 Si\n0.243466 0.061658 0.818193 Si\n0.069167 0.151667 0.548692 Si\n0.131506 0.956494 0.542146 Si\n0.881916 0.197614 0.315699 Si\n0.585652 0.043506 0.175011 Si\n0.209291 0.251223 0.328703 Si\n0.397025 0.479525 0.548692 Si\n0.118084 0.433783 0.315699 Si\n0.881916 0.566217 0.684301 Si\n0.788406 0.941728 0.291497 O\n0.398851 0.773515 0.625335 O\n0.610951 0.520641 0.556278 O\n0.868767 0.402817 0.921267 O\n0.851820 0.226485 0.625335 O\n0.151088 0.238650 0.389737 O\n0.693491 0.167034 0.064254 O\n0.148180 0.773515 0.374665 O\n0.601149 0.226485 0.374665 O\n0.842362 0.673452 0.694966 O\n0.306509 0.832966 0.935746 O\n0.306509 0.370763 0.473544 O\n0.481550 0.402817 0.534050 O\n0.211594 0.058272 0.708503 O\n0.080816 0.333692 0.747124 O\n0.021514 0.852604 0.694966 O\n0.349770 0.058272 0.846679 O\n0.978486 0.147396 0.305034 O\n0.922436 0.071250 0.851185 O\n0.650230 0.941728 0.153321 O\n0.481550 0.947501 0.078733 O\n0.021514 0.326548 0.168911 O\n0.964363 0.054673 0.443722 O\n0.814073 0.528307 0.714234 O\n0.779935 0.928750 0.851185 O\n0.848912 0.761350 0.610263 O\n0.131233 0.052499 0.534050 O\n0.131233 0.597183 0.078733 O\n0.035637 0.945327 0.556278 O\n0.211594 0.503091 0.153321 O\n0.349770 0.503091 0.291497 O\n0.978486 0.673452 0.831089 O\n0.610951 0.054673 0.090310 O\n0.185927 0.900162 0.714234 O\n0.650230 0.496909 0.708503 O\n0.586568 0.333692 0.252876 O\n0.842362 0.147396 0.168911 O\n0.102781 0.167034 0.473544 O\n0.151088 0.761350 0.912438 O\n0.413432 0.666308 0.747124 O\n0.389049 0.479359 0.443722 O\n0.157638 0.326548 0.305034 O\n0.077564 0.928750 0.148815 O\n0.897219 0.370763 0.064254 O\n0.389049 0.945327 0.909690 O\n0.773046 0.773046 0.000000 O\n0.518450 0.597183 0.465950 O\n0.220065 0.071250 0.148815 O\n0.868767 0.947501 0.465950 O\n0.102781 0.629237 0.935746 O\n0.893568 0.393568 0.500000 O\n0.157638 0.852604 0.831089 O\n0.106432 0.606432 0.500000 O\n0.693491 0.629237 0.526456 O\n0.897219 0.832966 0.526456 O\n0.788406 0.496909 0.846679 O\n0.919184 0.666308 0.252876 O\n0.518450 0.052499 0.921267 O\n0.964363 0.520641 0.909690 O\n0.226954 0.226954 0.000000 O\n0.814073 0.099838 0.285766 O\n0.185927 0.471693 0.285766 O\n0.035637 0.479359 0.090310 O\n0.848912 0.238650 0.087562 O\n",
"nsites": 96,
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"elements": [
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"formula_full": "Si32 O64",
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},
{
"id": "mp-1079211",
"created_at": "2022-09-04T14:40:36.310367Z",
"structure_string": "Ce2 P4 Ir4\n1.0\n4.158153 0.000000 0.000000\n0.000000 4.158153 0.000000\n0.000000 0.000000 9.596680\nCe P Ir\n2 4 4\ndirect\n0.000000 0.500000 0.242525 Ce\n0.500000 0.000000 0.757475 Ce\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.639959 P\n0.500000 0.000000 0.360041 P\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.885750 Ir\n0.500000 0.000000 0.114250 Ir\n",
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"elements": [
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