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{
"id": "mp-763328",
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"structure_string": "Co4 O1 F11\n1.0\n5.067059 0.000000 0.000000\n-0.006247 5.350411 0.000000\n-0.111805 -0.476671 7.247531\nCo O F\n4 1 11\ndirect\n0.496110 0.499547 0.993757 Co\n0.998774 0.999939 0.999824 Co\n0.490967 0.498779 0.513008 Co\n0.996705 0.999182 0.499542 Co\n0.406957 0.502864 0.759316 O\n0.881877 0.000997 0.253372 F\n0.197237 0.312008 0.056666 F\n0.605955 0.500072 0.240918 F\n0.299328 0.815732 0.057826 F\n0.809119 0.316341 0.556274 F\n0.308587 0.188220 0.440885 F\n0.689525 0.811995 0.562348 F\n0.192964 0.684191 0.440308 F\n0.700876 0.182587 0.938131 F\n0.803101 0.688642 0.941981 F\n0.121919 0.998903 0.745844 F\n",
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{
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"structure_string": "Te4 F24\n1.0\n5.281106 0.000000 0.000000\n0.000000 9.064058 0.000000\n0.000000 0.000000 10.110220\nTe F\n4 24\ndirect\n0.597158 0.750000 0.627695 Te\n0.097158 0.250000 0.872305 Te\n0.402842 0.250000 0.372305 Te\n0.902842 0.750000 0.127695 Te\n0.554785 0.395345 0.268749 F\n0.054785 0.604655 0.231251 F\n0.445215 0.895345 0.731251 F\n0.945215 0.104655 0.768749 F\n0.182499 0.750000 0.015046 F\n0.682499 0.250000 0.484954 F\n0.817501 0.250000 0.984954 F\n0.317501 0.750000 0.515046 F\n0.622576 0.750000 0.240082 F\n0.122576 0.250000 0.259918 F\n0.377424 0.250000 0.759918 F\n0.877424 0.750000 0.740082 F\n0.750008 0.895481 0.024505 F\n0.250008 0.104519 0.475495 F\n0.249992 0.395481 0.975495 F\n0.749992 0.604519 0.524505 F\n0.249992 0.104519 0.975495 F\n0.749992 0.895481 0.524505 F\n0.750008 0.604519 0.024505 F\n0.250008 0.395481 0.475495 F\n0.054785 0.895345 0.231251 F\n0.554785 0.104655 0.268749 F\n0.945215 0.395345 0.768749 F\n0.445215 0.604655 0.731251 F\n",
"nsites": 28,
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"formula_full": "Te4 F24",
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"spacegroup": 62
},
{
"id": "mp-1178632",
"created_at": "2022-09-04T14:45:06.227313Z",
"structure_string": "Zn4 Se4 O20\n1.0\n9.504480 0.000000 0.000000\n0.000000 5.219628 0.000000\n0.000000 3.458336 9.219955\nZn Se O\n4 4 20\ndirect\n0.365186 0.932314 0.426992 Zn\n0.134814 0.932314 0.926992 Zn\n0.634814 0.067686 0.573008 Zn\n0.865186 0.067686 0.073008 Zn\n0.835180 0.671261 0.856214 Se\n0.664820 0.671261 0.356214 Se\n0.164820 0.328739 0.143786 Se\n0.335180 0.328739 0.643786 Se\n0.693687 0.834446 0.765348 O\n0.806313 0.834446 0.265348 O\n0.306313 0.165554 0.234652 O\n0.193687 0.165554 0.734652 O\n0.417781 0.094593 0.579762 O\n0.082219 0.094593 0.079762 O\n0.582219 0.905407 0.420238 O\n0.917781 0.905407 0.920238 O\n0.770322 0.424051 0.004613 O\n0.729678 0.424051 0.504613 O\n0.229678 0.575949 0.995387 O\n0.270322 0.575949 0.495387 O\n0.452443 0.439679 0.730383 O\n0.047557 0.439679 0.230383 O\n0.547557 0.560321 0.269617 O\n0.952443 0.560321 0.769617 O\n0.061772 0.989637 0.519418 O\n0.438228 0.989637 0.019418 O\n0.938228 0.010363 0.480582 O\n0.561772 0.010363 0.980582 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.25813758264154,
"density_atomic": 0.061215488092785236,
"volume": 457.40058394306976,
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"formula_full": "Zn4 Se4 O20",
"formula_reduced": "ZnSeO5",
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"spacegroup": 14
},
{
"id": "mp-13984",
"created_at": "2022-09-04T14:45:03.318585Z",
"structure_string": "Cd1 Pd1 F6\n1.0\n5.102626 -2.632448 0.000000\n5.102626 2.632448 0.000000\n3.744544 0.000000 4.352582\nCd Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.073903 0.381497 0.778166 F\n0.778166 0.073903 0.381497 F\n0.618503 0.221834 0.926097 F\n0.221834 0.926097 0.618503 F\n0.926097 0.618503 0.221834 F\n0.381497 0.778166 0.073903 F\n",
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"density_atomic": 0.06841628540138876,
"volume": 116.93122409474762,
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"formula_full": "Cd1 Pd1 F6",
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"updated_at": "2021-11-28T01:36:49.701000Z",
"spacegroup": 148
},
{
"id": "mp-1211031",
"created_at": "2022-09-04T14:45:08.098286Z",
"structure_string": "Lu2 Be2 N2 F12\n1.0\n5.938071 0.000000 0.000000\n0.000000 6.497425 0.000000\n0.000000 2.530410 6.763791\nLu Be N F\n2 2 2 12\ndirect\n0.250000 0.344792 0.236074 Lu\n0.750000 0.655208 0.763926 Lu\n0.250000 0.770480 0.458148 Be\n0.750000 0.229520 0.541852 Be\n0.250000 0.261153 0.852692 N\n0.750000 0.738847 0.147308 N\n0.460478 0.748337 0.593621 F\n0.539522 0.251663 0.406379 F\n0.960478 0.251663 0.406379 F\n0.039522 0.748337 0.593621 F\n0.250000 0.593781 0.360629 F\n0.750000 0.406219 0.639371 F\n0.556338 0.652110 0.047346 F\n0.443662 0.347890 0.952654 F\n0.056338 0.347890 0.952654 F\n0.943662 0.652110 0.047346 F\n0.250000 0.002213 0.293940 F\n0.750000 0.997787 0.706060 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Be-F-Lu-N",
"density": 3.9703048769570493,
"density_atomic": 0.06897562818361691,
"volume": 260.96174074823955,
"volume_molar": 8.73082408755848,
"formula_full": "Lu2 Be2 N2 F12",
"formula_reduced": "LuBeNF6",
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"energy": -105.54949081,
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"spacegroup": 11
},
{
"id": "mp-1033209",
"created_at": "2022-09-04T14:44:59.653514Z",
"structure_string": "Hf1 Mg6 C1 O8\n1.0\n9.359924 -0.000000 -0.000000\n0.000000 4.250568 0.000000\n0.000000 0.000000 4.250568\nHf Mg C O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.218756 -0.000000 0.500000 Mg\n0.781244 0.000000 0.500000 Mg\n0.218756 0.500000 -0.000000 Mg\n0.781244 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 C\n0.281935 0.000000 0.000000 O\n0.718065 0.000000 -0.000000 O\n0.242588 0.500000 0.500000 O\n0.757412 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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],
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"density": 4.559379556090505,
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"volume": 169.10881998280814,
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"formula_full": "Hf1 Mg6 C1 O8",
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"energy": -106.53122516,
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{
"id": "mp-1247621",
"created_at": "2022-09-04T14:44:55.908779Z",
"structure_string": "Sr4 Ca12 Mn16 O48\n1.0\n-0.001541 -0.000169 5.383488\n10.869443 0.003530 -0.003124\n0.004930 15.279685 -0.000480\nSr Ca Mn O\n4 12 16 48\ndirect\n0.995593 0.013659 0.124001 Sr\n0.004407 0.486340 0.375999 Sr\n0.492261 0.233962 0.376381 Sr\n0.507739 0.266038 0.123619 Sr\n0.990740 0.022220 0.625553 Ca\n0.990709 0.522050 0.124606 Ca\n0.991445 0.522554 0.625509 Ca\n0.009260 0.477779 0.874447 Ca\n0.009291 0.977950 0.375394 Ca\n0.008555 0.977446 0.874491 Ca\n0.491111 0.226813 0.873980 Ca\n0.493197 0.730635 0.375043 Ca\n0.490870 0.728385 0.874926 Ca\n0.508889 0.273186 0.626020 Ca\n0.506803 0.769365 0.124957 Ca\n0.509130 0.771615 0.625074 Ca\n0.502658 0.997857 0.996768 Mn\n0.499404 0.998864 0.501684 Mn\n0.500596 0.501136 0.998316 Mn\n0.497342 0.502143 0.503232 Mn\n0.998972 0.251122 0.997099 Mn\n0.001028 0.248878 0.502901 Mn\n0.997552 0.747855 0.997993 Mn\n0.002448 0.752145 0.502007 Mn\n0.000000 0.250000 0.250000 Mn\n0.000000 0.250000 0.750000 Mn\n0.000000 0.750000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.502963 0.997435 0.252103 Mn\n0.499343 0.999485 0.749356 Mn\n0.497037 0.502565 0.247897 Mn\n0.500657 0.500515 0.750644 Mn\n0.213181 0.103339 0.267803 O\n0.205949 0.103948 0.770487 O\n0.215393 0.611069 0.265417 O\n0.206218 0.604112 0.770499 O\n0.786819 0.396661 0.232196 O\n0.794051 0.396051 0.729512 O\n0.784607 0.888931 0.234582 O\n0.793782 0.895888 0.729500 O\n0.716013 0.140740 0.236261 O\n0.705663 0.145855 0.729685 O\n0.712511 0.644332 0.230256 O\n0.706444 0.646108 0.729326 O\n0.283987 0.359260 0.263738 O\n0.294337 0.354144 0.770314 O\n0.287489 0.855668 0.269743 O\n0.293556 0.853892 0.770673 O\n0.286456 0.356987 0.488862 O\n0.291830 0.356499 0.977320 O\n0.292572 0.854461 0.480167 O\n0.288437 0.855239 0.979408 O\n0.713544 0.143013 0.011137 O\n0.708170 0.143500 0.522679 O\n0.707428 0.645539 0.019832 O\n0.711563 0.644760 0.520591 O\n0.795001 0.399222 0.016531 O\n0.786360 0.393406 0.521597 O\n0.784287 0.889780 0.014061 O\n0.793885 0.894914 0.521586 O\n0.204999 0.100778 0.483468 O\n0.213640 0.106593 0.978402 O\n0.215713 0.610219 0.485938 O\n0.206115 0.605086 0.978413 O\n0.576965 0.000904 0.377137 O\n0.577970 0.008777 0.872754 O\n0.551739 0.509400 0.375698 O\n0.579384 0.511695 0.874398 O\n0.423035 0.499095 0.122863 O\n0.422030 0.491223 0.627246 O\n0.448261 0.990599 0.124302 O\n0.420616 0.988304 0.625602 O\n0.054791 0.246277 0.123418 O\n0.078643 0.238522 0.626646 O\n0.073766 0.743853 0.123768 O\n0.078635 0.740952 0.626236 O\n0.945209 0.253722 0.376582 O\n0.921357 0.261478 0.873354 O\n0.926234 0.756146 0.376232 O\n0.921365 0.759048 0.873764 O\n",
"nsites": 80,
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"volume": 894.0984833157394,
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"formula_full": "Sr4 Ca12 Mn16 O48",
"formula_reduced": "SrCa3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -613.26077689,
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{
"id": "mp-570173",
"created_at": "2022-09-04T14:45:05.834138Z",
"structure_string": "K4 Sn2 Cl12\n1.0\n7.292331 0.000000 0.000000\n0.000000 7.292331 0.000000\n0.000000 0.000000 10.069245\nK Sn Cl\n4 2 12\ndirect\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.255283 Cl\n0.745388 0.776842 0.000000 Cl\n0.223158 0.745388 0.000000 Cl\n0.000000 0.000000 0.755283 Cl\n0.254612 0.223158 0.000000 Cl\n0.276842 0.245388 0.500000 Cl\n0.723158 0.754612 0.500000 Cl\n0.245388 0.723158 0.500000 Cl\n0.500000 0.500000 0.744717 Cl\n0.754612 0.276842 0.500000 Cl\n0.000000 0.000000 0.244717 Cl\n0.776842 0.254612 0.000000 Cl\n",
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{
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"structure_string": "Rb2 Na1 Mo1 I6\n1.0\n0.000000 5.976150 5.976150\n5.976150 0.000000 5.976150\n5.976150 5.976150 0.000000\nRb Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.764234 0.235766 0.235766 I\n0.235766 0.235766 0.764234 I\n0.235766 0.764234 0.764234 I\n0.235766 0.764234 0.235766 I\n0.764234 0.235766 0.764234 I\n0.764234 0.764234 0.235766 I\n",
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{
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{
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{
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}