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{
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{
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"structure_string": "Li8 Mn4 Si8 O24\n1.0\n-2.891112 5.141476 -0.271093\n-8.638788 -4.858111 -0.000111\n-0.203854 0.362675 9.284194\nLi Mn Si O\n8 4 8 24\ndirect\n0.057434 0.411040 0.896630 Li\n0.557434 0.911039 0.896629 Li\n0.557451 0.088958 0.396622 Li\n0.057451 0.588957 0.396622 Li\n0.941028 0.326170 0.632105 Li\n0.441027 0.826171 0.632106 Li\n0.441050 0.173832 0.132094 Li\n0.941051 0.673832 0.132093 Li\n0.487513 0.753972 0.255626 Mn\n0.487481 0.246019 0.755614 Mn\n0.987516 0.253960 0.255623 Mn\n0.987483 0.746031 0.755612 Mn\n0.340424 0.470584 0.134123 Si\n0.840425 0.970583 0.134123 Si\n0.840416 0.029419 0.634124 Si\n0.340416 0.529419 0.634124 Si\n0.665788 0.469344 0.366124 Si\n0.165786 0.969344 0.366124 Si\n0.165777 0.030663 0.866117 Si\n0.665778 0.530663 0.866117 Si\n0.240934 0.397441 0.718288 O\n0.740940 0.897438 0.718287 O\n0.740947 0.102555 0.218294 O\n0.240942 0.602550 0.218294 O\n0.150198 0.359349 0.091810 O\n0.650205 0.859351 0.091805 O\n0.650185 0.140631 0.591809 O\n0.150178 0.640633 0.591814 O\n0.889572 0.386690 0.419327 O\n0.389569 0.886692 0.419330 O\n0.389574 0.113310 0.919326 O\n0.889577 0.613311 0.919322 O\n0.746137 0.381514 0.810702 O\n0.246131 0.881511 0.810700 O\n0.246156 0.118495 0.310701 O\n0.746163 0.618491 0.310702 O\n0.538192 0.388239 0.230093 O\n0.038190 0.888243 0.230092 O\n0.038179 0.111763 0.730098 O\n0.538181 0.611766 0.730098 O\n0.468706 0.475061 0.489342 O\n0.968707 0.975062 0.489343 O\n0.968701 0.024960 0.989342 O\n0.468698 0.524960 0.989341 O\n",
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{
"id": "mp-1516402",
"created_at": "2022-09-04T14:40:10.586270Z",
"structure_string": "K1 Ce1 Hf2 O6\n1.0\n-0.000000 -4.123337 -4.123337\n4.123337 -0.000000 -4.123337\n4.123337 -4.123337 0.000000\nK Ce Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Rb4 Ba8 I20\n1.0\n9.492352 0.000000 0.000000\n0.000000 10.586107 0.000000\n0.000000 0.010547 15.085711\nRb Ba I\n4 8 20\ndirect\n0.479183 0.507018 0.821226 Rb\n0.520817 0.492982 0.178774 Rb\n0.979183 0.492982 0.678774 Rb\n0.020817 0.507018 0.321226 Rb\n0.475275 0.999681 0.820300 Ba\n0.524725 0.000319 0.179700 Ba\n0.975275 0.000319 0.679700 Ba\n0.024725 0.999681 0.320300 Ba\n0.421529 0.750565 0.507897 Ba\n0.578471 0.249435 0.492103 Ba\n0.921529 0.249435 0.992103 Ba\n0.078471 0.750565 0.007897 Ba\n0.335467 0.458488 0.590953 I\n0.664533 0.541512 0.409047 I\n0.835467 0.541512 0.909047 I\n0.164533 0.458488 0.090953 I\n0.666568 0.780431 0.684212 I\n0.333432 0.219569 0.315788 I\n0.166568 0.219569 0.815788 I\n0.833432 0.780431 0.184212 I\n0.197407 0.769040 0.781262 I\n0.802593 0.230960 0.218738 I\n0.697407 0.230960 0.718738 I\n0.302593 0.769040 0.281262 I\n0.041976 0.778562 0.502793 I\n0.958024 0.221438 0.497207 I\n0.541976 0.221438 0.997207 I\n0.458024 0.778562 0.002793 I\n0.835989 0.955481 0.902052 I\n0.164011 0.044519 0.097948 I\n0.335989 0.044519 0.597948 I\n0.664011 0.955481 0.402052 I\n",
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{
"id": "mp-30951",
"created_at": "2022-09-04T14:40:10.928452Z",
"structure_string": "Cs4 Ti8 I28\n1.0\n12.624681 0.000000 0.000000\n0.000000 12.624681 0.000000\n0.000000 0.000000 12.624681\nCs Ti I\n4 8 28\ndirect\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Cs\n0.377932 0.377932 0.377932 Ti\n0.122068 0.877932 0.377932 Ti\n0.877932 0.377932 0.122068 Ti\n0.377932 0.122068 0.877932 Ti\n0.877932 0.122068 0.622068 Ti\n0.622068 0.622068 0.622068 Ti\n0.622068 0.877932 0.122068 Ti\n0.122068 0.622068 0.877932 Ti\n0.000000 0.000000 0.500000 I\n0.237222 0.000405 0.256462 I\n0.500000 0.000000 0.000000 I\n0.000000 0.500000 0.000000 I\n0.262778 0.500405 0.256462 I\n0.256462 0.262778 0.500405 I\n0.500405 0.256462 0.262778 I\n0.737222 0.499595 0.743538 I\n0.743538 0.737222 0.499595 I\n0.499595 0.743538 0.737222 I\n0.500000 0.500000 0.500000 I\n0.737222 0.000405 0.243538 I\n0.243538 0.737222 0.000405 I\n0.000405 0.243538 0.737222 I\n0.262778 0.999595 0.756462 I\n0.756462 0.262778 0.999595 I\n0.999595 0.756462 0.262778 I\n0.499595 0.756462 0.237222 I\n0.237222 0.499595 0.756462 I\n0.756462 0.237222 0.499595 I\n0.500405 0.243538 0.762778 I\n0.762778 0.500405 0.243538 I\n0.243538 0.762778 0.500405 I\n0.743538 0.762778 0.999595 I\n0.999595 0.743538 0.762778 I\n0.762778 0.999595 0.743538 I\n0.256462 0.237222 0.000405 I\n0.000405 0.256462 0.237222 I\n",
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{
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"structure_string": "Li8 V8 P12 O48\n1.0\n8.652315 0.000000 0.000000\n-0.089261 8.722971 0.000000\n-0.005656 -0.021757 12.188192\nLi V P O\n8 8 12 48\ndirect\n0.775091 0.226605 0.819124 Li\n0.714305 0.774227 0.317816 Li\n0.711795 0.728666 0.683293 Li\n0.306225 0.265797 0.312318 Li\n0.218011 0.723390 0.820543 Li\n0.217660 0.774414 0.181149 Li\n0.079979 0.089189 0.702031 Li\n0.037793 0.413314 0.279559 Li\n0.745520 0.040427 0.613745 V\n0.741954 0.458506 0.382561 V\n0.747156 0.540836 0.888400 V\n0.749139 0.970483 0.115624 V\n0.257781 0.041872 0.885442 V\n0.255880 0.461698 0.110537 V\n0.251195 0.532033 0.617029 V\n0.245787 0.957316 0.387385 V\n0.961231 0.747936 0.502586 P\n0.895084 0.897306 0.856230 P\n0.892708 0.608557 0.145635 P\n0.605281 0.399477 0.647393 P\n0.604059 0.102494 0.352628 P\n0.541527 0.250740 0.002132 P\n0.465379 0.750936 0.001037 P\n0.388293 0.893275 0.646208 P\n0.388195 0.604357 0.356417 P\n0.105751 0.100541 0.147811 P\n0.100921 0.394194 0.852073 P\n0.043948 0.251459 0.497059 P\n0.947918 0.350578 0.418995 O\n0.950882 0.143006 0.572350 O\n0.920593 0.409375 0.844237 O\n0.927092 0.082694 0.156282 O\n0.842748 0.939958 0.971588 O\n0.842707 0.567105 0.027888 O\n0.833745 0.735134 0.823148 O\n0.836590 0.771335 0.176558 O\n0.858549 0.839403 0.582600 O\n0.854727 0.661420 0.421496 O\n0.836710 0.020663 0.773602 O\n0.831456 0.488570 0.228254 O\n0.675855 0.517992 0.730561 O\n0.675228 0.985471 0.270479 O\n0.650880 0.344379 0.924545 O\n0.645478 0.153061 0.077066 O\n0.638467 0.269721 0.324193 O\n0.654103 0.236007 0.680762 O\n0.657823 0.439744 0.531848 O\n0.656201 0.056504 0.467248 O\n0.564158 0.605591 0.339313 O\n0.565425 0.899888 0.659467 O\n0.564562 0.641211 0.930441 O\n0.570804 0.856288 0.071360 O\n0.445953 0.352770 0.076519 O\n0.447124 0.148519 0.924109 O\n0.426630 0.415455 0.655467 O\n0.423902 0.081807 0.343642 O\n0.339525 0.929594 0.527340 O\n0.342748 0.566109 0.474124 O\n0.335021 0.728246 0.678391 O\n0.328988 0.766981 0.323402 O\n0.361206 0.836239 0.920773 O\n0.362235 0.662749 0.083203 O\n0.305072 0.008828 0.722070 O\n0.306113 0.483911 0.280325 O\n0.172769 0.513159 0.771265 O\n0.175964 0.982861 0.229342 O\n0.143306 0.347599 0.576761 O\n0.155650 0.160677 0.420480 O\n0.138972 0.228097 0.820247 O\n0.149137 0.266476 0.185065 O\n0.155577 0.437199 0.967200 O\n0.161047 0.066430 0.032752 O\n0.071771 0.603339 0.156340 O\n0.073525 0.895459 0.844991 O\n0.066260 0.644116 0.570741 O\n0.062038 0.858243 0.430177 O\n",
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{
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"structure_string": "Ti1 Nb1\n1.0\n1.639802 -2.321295 0.000000\n1.639802 2.321295 0.000000\n0.000000 0.000000 4.639391\nTi Nb\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -86.03006619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.503000Z",
"spacegroup": 147
}
]
}