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{
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"results": [
{
"id": "mp-1350831",
"created_at": "2022-09-04T14:41:20.365090Z",
"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n-5.883601 0.000000 0.000000\n2.941362 5.173101 0.000000\n-0.006723 -3.215741 -24.067839\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.940353 0.299889 Zr\n0.520238 0.538353 0.502078 Zr\n0.920852 0.137540 0.703646 Zr\n0.323093 0.739779 0.905884 Zr\n0.722014 0.341099 0.103050 Zr\n0.820170 0.238461 0.401110 Zr\n0.220332 0.837658 0.602904 Zr\n0.620395 0.436932 0.804490 Zr\n0.023655 0.044073 0.004467 Ti\n0.424614 0.645178 0.202303 Ti\n0.105461 0.054980 0.156126 Pb\n0.501537 0.645548 0.354970 Pb\n0.901584 0.245613 0.557423 Pb\n0.302183 0.845534 0.758711 Pb\n0.705657 0.454118 0.959834 Pb\n0.200954 0.945770 0.456909 Pb\n0.601671 0.545344 0.657944 Pb\n0.002942 0.141588 0.861592 Pb\n0.400926 0.744280 0.057308 Pb\n0.799206 0.347152 0.252943 Pb\n0.280994 0.261377 0.244734 O\n0.683700 0.853048 0.445162 O\n0.084576 0.451444 0.646469 O\n0.481047 0.048353 0.848181 O\n0.878518 0.655548 0.047299 O\n0.435976 0.028668 0.355565 O\n0.837328 0.627825 0.558049 O\n0.239253 0.227339 0.759024 O\n0.649834 0.835648 0.959562 O\n0.045082 0.434671 0.156833 O\n0.921561 0.054223 0.342561 O\n0.320002 0.656508 0.543829 O\n0.719469 0.255853 0.745108 O\n0.123425 0.858293 0.948259 O\n0.524531 0.455776 0.146122 O\n0.754477 0.749764 0.241617 O\n0.178864 0.356181 0.443261 O\n0.580966 0.956389 0.644375 O\n0.978666 0.552277 0.847667 O\n0.354216 0.145868 0.044893 O\n0.257155 0.729889 0.252002 O\n0.648784 0.328472 0.457083 O\n0.048227 0.927575 0.658610 O\n0.445352 0.526436 0.859957 O\n0.854589 0.127370 0.054320 O\n0.917583 0.553301 0.343550 O\n0.313484 0.152016 0.545871 O\n0.714030 0.750546 0.747298 O\n0.117580 0.334340 0.952192 O\n0.518752 0.935031 0.149225 O\n",
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"volume": 732.5398723611428,
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"formula_full": "Zr8 Ti2 Pb10 O30",
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"updated_at": "2021-11-28T01:35:20.951000Z",
"spacegroup": 1
},
{
"id": "mp-1216434",
"created_at": "2022-09-04T14:39:25.958401Z",
"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n5.883601 -0.000726 0.000518\n-2.941582 1.701262 4.885221\n0.003359 -23.787010 4.876481\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.240242 0.299889 Zr\n0.520238 0.040431 0.502078 Zr\n0.920852 0.841186 0.703646 Zr\n0.323093 0.645663 0.905884 Zr\n0.722014 0.444148 0.103050 Zr\n0.820170 0.639571 0.401110 Zr\n0.220332 0.440562 0.602904 Zr\n0.620395 0.241422 0.804490 Zr\n0.023655 0.048540 0.004467 Ti\n0.424614 0.847482 0.202303 Ti\n0.105461 0.211106 0.156126 Pb\n0.501537 0.000518 0.354970 Pb\n0.901584 0.803036 0.557423 Pb\n0.302183 0.604246 0.758711 Pb\n0.705657 0.413952 0.959834 Pb\n0.200954 0.402679 0.456909 Pb\n0.601671 0.203288 0.657944 Pb\n0.002942 0.003180 0.861592 Pb\n0.400926 0.801588 0.057308 Pb\n0.799206 0.600095 0.252943 Pb\n0.280994 0.506111 0.244734 O\n0.683700 0.298210 0.445162 O\n0.084576 0.097913 0.646469 O\n0.481047 0.896534 0.848181 O\n0.878518 0.702847 0.047299 O\n0.435976 0.384233 0.355565 O\n0.837328 0.185874 0.558049 O\n0.239253 0.986363 0.759024 O\n0.649834 0.795210 0.959562 O\n0.045082 0.591504 0.156833 O\n0.921561 0.396784 0.342561 O\n0.320002 0.200338 0.543829 O\n0.719469 0.000961 0.745108 O\n0.123425 0.806552 0.948259 O\n0.524531 0.601899 0.146122 O\n0.754477 0.991381 0.241617 O\n0.178864 0.799442 0.443261 O\n0.580966 0.600764 0.644375 O\n0.978666 0.399944 0.847667 O\n0.354216 0.190761 0.044893 O\n0.257155 0.981891 0.252002 O\n0.648784 0.785555 0.457083 O\n0.048227 0.586184 0.658610 O\n0.445352 0.386393 0.859957 O\n0.854589 0.181690 0.054320 O\n0.917583 0.896851 0.343550 O\n0.313484 0.697887 0.545871 O\n0.714030 0.497843 0.747298 O\n0.117580 0.286533 0.952192 O\n0.518752 0.084256 0.149225 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 7.65621676663202,
"density_atomic": 0.06825567115409295,
"volume": 732.5398630557859,
"volume_molar": 8.822916335266132,
"formula_full": "Zr8 Ti2 Pb10 O30",
"formula_reduced": "Zr4Ti(PbO3)5",
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"energy": -410.49942607,
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"band_gap": 2.8584000000000005,
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"updated_at": "2021-11-28T01:34:37.801000Z",
"spacegroup": 1
},
{
"id": "mp-28672",
"created_at": "2022-09-04T14:46:28.624922Z",
"structure_string": "Zr8 Te4 Br48\n1.0\n16.613933 0.000000 0.000000\n0.000000 7.489576 0.000000\n0.000000 2.502865 19.531196\nZr Te Br\n8 4 48\ndirect\n0.807226 0.185936 0.671893 Zr\n0.307226 0.814064 0.828107 Zr\n0.192774 0.814064 0.328107 Zr\n0.692774 0.185936 0.171893 Zr\n0.685422 0.261225 0.981371 Zr\n0.185422 0.738775 0.518629 Zr\n0.314578 0.738775 0.018629 Zr\n0.814578 0.261225 0.481371 Zr\n0.950298 0.335884 0.837366 Te\n0.450298 0.664116 0.662634 Te\n0.049702 0.664116 0.162634 Te\n0.549702 0.335884 0.337366 Te\n0.561145 0.596122 0.407270 Br\n0.061145 0.403878 0.092730 Br\n0.438855 0.403878 0.592730 Br\n0.938855 0.596122 0.907270 Br\n0.448395 0.152378 0.413929 Br\n0.948395 0.847622 0.086071 Br\n0.551605 0.847622 0.586071 Br\n0.051605 0.152378 0.913929 Br\n0.447267 0.487024 0.254582 Br\n0.947267 0.512976 0.245418 Br\n0.552733 0.512976 0.745418 Br\n0.052733 0.487024 0.754582 Br\n0.815838 0.472243 0.737484 Br\n0.315838 0.527757 0.762516 Br\n0.184162 0.527757 0.262516 Br\n0.684162 0.472243 0.237484 Br\n0.699931 0.019637 0.742992 Br\n0.199931 0.980363 0.757008 Br\n0.300069 0.980363 0.257008 Br\n0.800069 0.019637 0.242992 Br\n0.931706 0.042262 0.741480 Br\n0.431706 0.957738 0.758520 Br\n0.068294 0.957738 0.258520 Br\n0.568294 0.042262 0.241480 Br\n0.704381 0.364218 0.581714 Br\n0.204381 0.635782 0.918286 Br\n0.295619 0.635782 0.418286 Br\n0.795619 0.364218 0.081714 Br\n0.813763 0.946225 0.581432 Br\n0.313763 0.053775 0.918568 Br\n0.186237 0.053775 0.418568 Br\n0.686237 0.946225 0.081432 Br\n0.918234 0.361590 0.576093 Br\n0.418234 0.638410 0.923907 Br\n0.081766 0.638410 0.423907 Br\n0.581766 0.361590 0.076093 Br\n0.688176 0.117217 0.429242 Br\n0.188176 0.882783 0.070758 Br\n0.311824 0.882783 0.570758 Br\n0.811824 0.117217 0.929242 Br\n0.920835 0.119154 0.415877 Br\n0.420835 0.880846 0.084123 Br\n0.079165 0.880846 0.584123 Br\n0.579165 0.119154 0.915877 Br\n0.807249 0.568868 0.414909 Br\n0.307249 0.431132 0.085091 Br\n0.192751 0.431132 0.585091 Br\n0.692751 0.568868 0.914909 Br\n",
"nsites": 60,
"nelements": 3,
"elements": [
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"Te",
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],
"chemical_system": "Br-Te-Zr",
"density": 3.4679800622392,
"density_atomic": 0.024688387497748418,
"volume": 2430.2923795842075,
"volume_molar": 24.39260466301908,
"formula_full": "Zr8 Te4 Br48",
"formula_reduced": "Zr2TeBr12",
"formula_anonymous": "AB2C12",
"energy": -249.07044564,
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"updated_at": "2021-11-28T01:37:41.383000Z",
"spacegroup": 14
},
{
"id": "mp-1094597",
"created_at": "2022-09-04T14:47:00.622022Z",
"structure_string": "Zr8 Sn8\n1.0\n5.315237 0.000000 0.000000\n0.000000 6.018156 0.000000\n0.000000 0.000000 11.692749\nZr Sn\n8 8\ndirect\n0.000000 0.000000 0.828038 Zr\n0.000000 0.000000 0.306065 Zr\n0.000000 0.748781 0.573953 Zr\n0.000000 0.251219 0.573953 Zr\n0.500000 0.751219 0.426047 Zr\n0.500000 0.500000 0.693935 Zr\n0.500000 0.500000 0.171962 Zr\n0.500000 0.248781 0.426047 Zr\n0.000000 0.745029 0.067341 Sn\n0.000000 0.500000 0.800142 Sn\n0.000000 0.500000 0.345037 Sn\n0.000000 0.254971 0.067341 Sn\n0.500000 0.000000 0.654963 Sn\n0.500000 0.000000 0.199858 Sn\n0.500000 0.754971 0.932659 Sn\n0.500000 0.245029 0.932659 Sn\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Sn-Zr",
"density": 7.456227714863263,
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"volume": 374.0267832353854,
"volume_molar": 14.077762104084368,
"formula_full": "Zr8 Sn8",
"formula_reduced": "ZrSn",
"formula_anonymous": "AB",
"energy": -105.20757825,
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"spacegroup": 59
},
{
"id": "mp-1094283",
"created_at": "2022-09-04T14:46:29.593316Z",
"structure_string": "Zr8 Sn8\n1.0\n5.318409 0.000000 0.000000\n0.000000 5.603907 0.000000\n0.000000 0.000000 12.600791\nZr Sn\n8 8\ndirect\n0.000000 0.677806 0.000000 Zr\n0.000000 0.166790 0.375451 Zr\n0.000000 0.661406 0.500000 Zr\n0.000000 0.166790 0.624549 Zr\n0.500000 0.338594 0.000000 Zr\n0.500000 0.833210 0.124549 Zr\n0.500000 0.322194 0.500000 Zr\n0.500000 0.833210 0.875451 Zr\n0.000000 0.167388 0.122573 Sn\n0.000000 0.659794 0.250254 Sn\n0.000000 0.659794 0.749746 Sn\n0.000000 0.167388 0.877427 Sn\n0.500000 0.340206 0.249746 Sn\n0.500000 0.832612 0.377427 Sn\n0.500000 0.832612 0.622573 Sn\n0.500000 0.340206 0.750254 Sn\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Sn-Zr",
"density": 7.425939469504945,
"density_atomic": 0.04260391625563539,
"volume": 375.5523296026481,
"volume_molar": 14.135181197581637,
"formula_full": "Zr8 Sn8",
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"spacegroup": 59
},
{
"id": "mp-1094542",
"created_at": "2022-09-04T14:39:44.910451Z",
"structure_string": "Zr8 Sn8\n1.0\n5.324932 0.000000 0.000000\n0.000000 5.596323 0.000000\n0.000000 0.000000 12.698129\nZr Sn\n8 8\ndirect\n0.000000 0.667130 0.118175 Zr\n0.000000 0.157395 0.247114 Zr\n0.000000 0.157395 0.752886 Zr\n0.000000 0.667130 0.881825 Zr\n0.500000 0.842605 0.252886 Zr\n0.500000 0.332870 0.381825 Zr\n0.500000 0.332870 0.618175 Zr\n0.500000 0.842605 0.747114 Zr\n0.000000 0.172523 0.000000 Sn\n0.000000 0.668573 0.352652 Sn\n0.000000 0.212875 0.500000 Sn\n0.000000 0.668573 0.647348 Sn\n0.500000 0.787125 0.000000 Sn\n0.500000 0.331427 0.147348 Sn\n0.500000 0.827477 0.500000 Sn\n0.500000 0.331427 0.852652 Sn\n",
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"formula_full": "Zr8 Sn8",
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{
"id": "mp-1094315",
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"structure_string": "Zr8 Sn6\n1.0\n4.187319 -7.252649 0.000000\n4.187319 7.252649 0.000000\n0.000000 0.000000 5.303637\nZr Sn\n8 6\ndirect\n0.023482 0.787342 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.333333 0.666667 0.750000 Zr\n0.976518 0.212658 0.250000 Zr\n0.763860 0.976518 0.750000 Zr\n0.212658 0.236140 0.750000 Zr\n0.787342 0.763860 0.250000 Zr\n0.236140 0.023482 0.250000 Zr\n0.451813 0.074849 0.750000 Sn\n0.074849 0.623036 0.250000 Sn\n0.925151 0.376964 0.750000 Sn\n0.548187 0.925151 0.250000 Sn\n0.376964 0.451813 0.250000 Sn\n0.623036 0.548187 0.750000 Sn\n",
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"formula_full": "Zr8 Sn6",
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"formula_anonymous": "A3B4",
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{
"id": "mp-1094226",
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"structure_string": "Zr8 Sn6\n1.0\n4.146282 -7.181571 0.000000\n4.146282 7.181571 0.000000\n0.000000 0.000000 5.588077\nZr Sn\n8 6\ndirect\n0.903846 0.361281 0.750000 Zr\n0.542565 0.903846 0.250000 Zr\n0.333333 0.666667 0.750000 Zr\n0.361281 0.457435 0.250000 Zr\n0.638719 0.542565 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.457435 0.096154 0.750000 Zr\n0.096154 0.638719 0.250000 Zr\n0.949043 0.209965 0.250000 Sn\n0.739078 0.949043 0.750000 Sn\n0.209965 0.260922 0.750000 Sn\n0.790035 0.739078 0.250000 Sn\n0.260922 0.050957 0.250000 Sn\n0.050957 0.790035 0.750000 Sn\n",
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"formula_full": "Zr8 Sn6",
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},
{
"id": "mp-1094277",
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"structure_string": "Zr8 Sn4\n1.0\n5.344886 0.000000 0.000000\n0.000000 5.345457 0.000000\n0.000000 0.000000 9.688516\nZr Sn\n8 4\ndirect\n0.454698 0.000000 0.000000 Zr\n0.415090 0.000000 0.322871 Zr\n0.909683 0.000000 0.500000 Zr\n0.415090 0.000000 0.677129 Zr\n0.090317 0.500000 0.000000 Zr\n0.584910 0.500000 0.177129 Zr\n0.545302 0.500000 0.500000 Zr\n0.584910 0.500000 0.822871 Zr\n0.929875 0.000000 0.169184 Sn\n0.929875 0.000000 0.830816 Sn\n0.070125 0.500000 0.330816 Sn\n0.070125 0.500000 0.669184 Sn\n",
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"elements": [
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