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{
"id": "mp-761886",
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"structure_string": "Li8 Cu8 F20\n1.0\n3.035092 0.000000 0.000000\n0.000000 10.798240 0.000000\n0.000000 0.000000 12.208151\nLi Cu F\n8 8 20\ndirect\n0.221347 0.535066 0.657916 Li\n0.218905 0.716049 0.009673 Li\n0.718905 0.783951 0.509673 Li\n0.721347 0.964934 0.157916 Li\n0.278653 0.035066 0.657916 Li\n0.281095 0.216049 0.009673 Li\n0.781095 0.283951 0.509673 Li\n0.778653 0.464934 0.157916 Li\n0.296379 0.503735 0.394984 Cu\n0.185714 0.744237 0.272985 Cu\n0.685714 0.755763 0.772985 Cu\n0.796379 0.996265 0.894984 Cu\n0.203621 0.003735 0.394984 Cu\n0.314286 0.244237 0.272985 Cu\n0.814286 0.255763 0.772985 Cu\n0.703621 0.496265 0.894984 Cu\n0.284690 0.562354 0.238575 F\n0.739164 0.582622 0.034239 F\n0.234937 0.625602 0.834045 F\n0.713398 0.668043 0.634194 F\n0.205911 0.686418 0.429799 F\n0.705911 0.813582 0.929799 F\n0.213398 0.831957 0.134194 F\n0.734937 0.874398 0.334045 F\n0.239164 0.917378 0.534239 F\n0.784690 0.937646 0.738575 F\n0.215310 0.062354 0.238575 F\n0.760836 0.082622 0.034239 F\n0.265063 0.125602 0.834045 F\n0.786602 0.168043 0.634194 F\n0.294089 0.186418 0.429799 F\n0.794089 0.313582 0.929799 F\n0.286602 0.331957 0.134194 F\n0.765063 0.374398 0.334045 F\n0.260836 0.417378 0.534239 F\n0.715310 0.437646 0.738575 F\n",
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{
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"created_at": "2022-09-04T14:39:07.369057Z",
"structure_string": "Fe2 O3 F1\n1.0\n3.203316 -3.452757 0.000000\n3.203316 3.452757 0.000000\n0.000000 0.000000 3.014676\nFe O F\n2 3 1\ndirect\n0.982004 0.017996 0.000000 Fe\n0.519439 0.480561 0.500000 Fe\n0.807582 0.192418 0.500000 O\n0.307722 0.307101 0.000000 O\n0.692899 0.692278 0.000000 O\n0.190353 0.809647 0.500000 F\n",
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"formula_full": "Fe2 O3 F1",
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"formula_anonymous": "AB2C3",
"energy": -43.65326476,
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"spacegroup": 38
},
{
"id": "mp-1154656",
"created_at": "2022-09-04T14:44:10.164043Z",
"structure_string": "Zn12 Si12 Mo8 O48\n1.0\n-6.057717 6.057717 6.057717\n6.057717 -6.057717 6.057717\n6.057717 6.057717 -6.057717\nZn Si Mo O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.592214 0.893817 0.373284 O\n0.373284 0.592214 0.893817 O\n0.281070 0.301603 0.907786 O\n0.479467 0.606183 0.198397 O\n0.301603 0.893817 0.020533 O\n0.126716 0.020533 0.218930 O\n0.373284 0.281070 0.479467 O\n0.893817 0.373284 0.592214 O\n0.198397 0.218930 0.592214 O\n0.479467 0.373284 0.281070 O\n0.893817 0.020533 0.301603 O\n0.606183 0.907786 0.126716 O\n0.907786 0.126716 0.606183 O\n0.281070 0.479467 0.373284 O\n0.592214 0.198397 0.218930 O\n0.218930 0.592214 0.198397 O\n0.020533 0.301603 0.893817 O\n0.907786 0.281070 0.301603 O\n0.020533 0.218930 0.126716 O\n0.801603 0.781070 0.407786 O\n0.198397 0.479467 0.606183 O\n0.606183 0.198397 0.479467 O\n0.218930 0.126716 0.020533 O\n0.126716 0.606183 0.907786 O\n0.407786 0.106183 0.626716 O\n0.626716 0.407786 0.106183 O\n0.718930 0.698397 0.092214 O\n0.520533 0.393817 0.801603 O\n0.698397 0.106183 0.979467 O\n0.873284 0.979467 0.781070 O\n0.626716 0.718930 0.520533 O\n0.106183 0.626716 0.407786 O\n0.873284 0.393817 0.092214 O\n0.781070 0.873284 0.979467 O\n0.393817 0.801603 0.520533 O\n0.698397 0.092214 0.718930 O\n0.801603 0.520533 0.393817 O\n0.979467 0.781070 0.873284 O\n0.092214 0.718930 0.698397 O\n0.979467 0.698397 0.106183 O\n0.781070 0.407786 0.801603 O\n0.407786 0.801603 0.781070 O\n0.718930 0.520533 0.626716 O\n0.092214 0.873284 0.393817 O\n0.393817 0.092214 0.873284 O\n0.106183 0.979467 0.698397 O\n0.520533 0.626716 0.718930 O\n0.301603 0.907786 0.281070 O\n",
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"elements": [
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"Mo",
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],
"chemical_system": "Mo-O-Si-Zn",
"density": 4.962759323309801,
"density_atomic": 0.08997110500284887,
"volume": 889.1743632299153,
"volume_molar": 6.693416469442398,
"formula_full": "Zn12 Si12 Mo8 O48",
"formula_reduced": "Zn3Si3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -591.1298737,
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"updated_at": "2021-11-28T01:36:35.384000Z",
"spacegroup": 230
},
{
"id": "mp-1304764",
"created_at": "2022-09-04T14:47:11.088116Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.104396 4.707769 0.000645\n-0.001262 0.001250 9.031327\n4.707788 0.104388 -0.000643\nMn O F\n6 8 4\ndirect\n0.000019 0.334930 0.999985 Mn\n0.499995 0.832494 0.499998 Mn\n0.000104 0.651224 0.999911 Mn\n0.500043 0.516850 0.499966 Mn\n0.999925 0.015233 0.000072 Mn\n0.499935 0.151448 0.500067 Mn\n0.803200 0.170201 0.196804 O\n0.800592 0.497404 0.199410 O\n0.314085 0.998691 0.314045 O\n0.316192 0.665620 0.316255 O\n0.685947 0.998689 0.685907 O\n0.683741 0.665622 0.683808 O\n0.196906 0.170224 0.803098 O\n0.199358 0.497404 0.800639 O\n0.820319 0.832292 0.179675 F\n0.319986 0.334589 0.320021 F\n0.679985 0.334592 0.680019 F\n0.179668 0.832493 0.820322 F\n",
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"elements": [
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"formula_full": "Mn6 O8 F4",
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},
{
"id": "mp-757952",
"created_at": "2022-09-04T14:46:25.795741Z",
"structure_string": "Li2 Co4 C6 O18\n1.0\n7.399892 0.000000 0.000000\n-2.358859 7.168334 0.000000\n-2.363179 -3.538108 6.286032\nLi Co C O\n2 4 6 18\ndirect\n0.639400 0.104372 0.361777 Li\n0.168012 0.427503 0.725414 Li\n0.958345 0.829776 0.456244 Co\n0.841643 0.466631 0.962943 Co\n0.570866 0.553672 0.574952 Co\n0.466472 0.963770 0.840434 Co\n0.830698 0.066214 0.741571 C\n0.766283 0.844772 0.083345 C\n0.618097 0.414666 0.204000 C\n0.391049 0.193816 0.604174 C\n0.204246 0.604822 0.419233 C\n0.077083 0.760605 0.824500 C\n0.890480 0.053019 0.591566 O\n0.944306 0.930085 0.255588 O\n0.940658 0.240462 0.916901 O\n0.607579 0.297909 0.022825 O\n0.922205 0.725188 0.652918 O\n0.666406 0.614511 0.259455 O\n0.578998 0.334244 0.318463 O\n0.583983 0.235681 0.625672 O\n0.647571 0.941718 0.081442 O\n0.711421 0.673207 0.916018 O\n0.655479 0.910272 0.701990 O\n0.281893 0.023558 0.612849 O\n0.315823 0.319617 0.582115 O\n0.308319 0.537522 0.336752 O\n0.254821 0.658043 0.619366 O\n0.039705 0.625495 0.309169 O\n0.249783 0.943630 0.938564 O\n0.057971 0.612229 0.875665 O\n",
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{
"id": "mp-685809",
"created_at": "2022-09-04T14:42:40.436426Z",
"structure_string": "Li15 Ti36 O72\n1.0\n5.190286 0.000304 2.996615\n1.730384 4.893376 2.996612\n0.041887 0.029577 53.866508\nLi Ti O\n15 36 72\ndirect\n0.123994 0.123990 0.014221 Li\n0.125510 0.125506 0.124831 Li\n0.125309 0.125304 0.347126 Li\n0.124934 0.124929 0.458364 Li\n0.874469 0.874473 0.208512 Li\n0.124965 0.124961 0.569459 Li\n0.876388 0.876391 0.318981 Li\n0.124969 0.124964 0.680568 Li\n0.875030 0.875034 0.430543 Li\n0.124734 0.124734 0.791757 Li\n0.875034 0.875039 0.541648 Li\n0.875077 0.875080 0.652747 Li\n0.874546 0.874549 0.764033 Li\n0.874241 0.874241 0.875248 Li\n0.876060 0.876066 0.985759 Li\n0.996294 0.499540 0.056067 Ti\n0.500121 0.500120 0.999957 Ti\n0.499540 0.996291 0.056068 Ti\n0.999939 0.499998 0.166676 Ti\n0.499514 0.499514 0.056077 Ti\n0.501838 0.501840 0.110506 Ti\n0.499999 0.999941 0.166676 Ti\n0.004417 0.500485 0.277185 Ti\n0.500002 0.500001 0.166673 Ti\n0.498144 0.498149 0.222832 Ti\n0.500487 0.004420 0.277186 Ti\n0.500472 0.500472 0.277179 Ti\n0.000369 0.500067 0.388839 Ti\n0.501757 0.501752 0.332746 Ti\n0.500066 0.000369 0.388839 Ti\n0.500014 0.500015 0.388838 Ti\n0.999800 0.500012 0.500022 Ti\n0.499829 0.499830 0.444500 Ti\n0.500013 0.999802 0.500022 Ti\n0.499990 0.499988 0.500024 Ti\n0.499926 0.499930 0.555577 Ti\n0.500005 0.000080 0.611099 Ti\n0.500017 0.500019 0.611099 Ti\n-0.000050 0.499978 0.722230 Ti\n0.500126 0.500125 0.666626 Ti\n0.499979 -0.000049 0.722230 Ti\n0.000081 0.500004 0.611099 Ti\n0.500016 0.500016 0.722225 Ti\n-0.000072 0.498014 0.833779 Ti\n0.499450 0.499460 0.777963 Ti\n0.498013 -0.000073 0.833779 Ti\n0.498026 0.498026 0.833787 Ti\n0.497526 0.497508 0.889712 Ti\n0.500418 0.003793 0.943930 Ti\n0.500450 0.500451 0.943924 Ti\n0.003793 0.500418 0.943929 Ti\n0.263915 0.263913 0.029102 O\n0.263207 0.263209 0.078953 O\n0.263806 0.710257 0.029114 O\n0.710260 0.263804 0.029113 O\n0.262591 0.262593 0.140333 O\n0.297487 0.734983 0.081411 O\n0.267200 0.267201 0.188738 O\n0.734980 0.297494 0.081411 O\n0.262397 0.711883 0.140350 O\n0.738136 0.738137 0.031712 O\n0.734765 0.734762 0.081442 O\n0.711887 0.262396 0.140350 O\n0.265120 0.265121 0.251910 O\n0.288024 0.737607 0.192994 O\n0.737603 0.288031 0.192994 O\n0.261587 0.261589 0.301701 O\n0.264943 0.702593 0.251935 O\n0.732744 0.732743 0.144618 O\n0.737429 0.737433 0.193009 O\n0.702597 0.264941 0.251935 O\n0.262569 0.262566 0.362583 O\n0.288923 0.736288 0.304283 O\n0.262337 0.262338 0.412539 O\n0.736289 0.288921 0.304282 O\n0.262648 0.711613 0.362567 O\n0.736709 0.736711 0.254414 O\n0.736278 0.736276 0.304281 O\n0.711618 0.262645 0.362567 O\n0.262380 0.262377 0.473644 O\n0.287758 0.737404 0.415260 O\n0.262393 0.262390 0.523617 O\n0.737403 0.287763 0.415260 O\n0.262605 0.712387 0.473620 O\n0.737406 0.737409 0.365330 O\n0.737578 0.737581 0.415242 O\n0.712390 0.262602 0.473620 O\n0.262215 0.262215 0.584772 O\n0.287493 0.737559 0.526356 O\n0.262383 0.262384 0.634729 O\n0.262447 0.712510 0.584742 O\n0.737556 0.287498 0.526355 O\n0.737600 0.737603 0.476383 O\n0.712511 0.262446 0.584742 O\n0.737793 0.737796 0.526333 O\n0.262384 0.262382 0.695863 O\n0.287570 0.737504 0.637483 O\n0.737502 0.287570 0.637483 O\n0.262564 0.262562 0.745787 O\n0.262558 0.712429 0.695841 O\n0.737649 0.737648 0.587483 O\n0.737690 0.737690 0.637456 O\n0.712433 0.262555 0.695841 O\n0.262651 0.262652 0.806861 O\n0.288023 0.737405 0.748560 O\n0.266568 0.266570 0.855578 O\n0.737399 0.288030 0.748560 O\n0.262758 0.712900 0.806853 O\n0.737673 0.737673 0.698585 O\n0.737619 0.737623 0.748534 O\n0.712895 0.262762 0.806852 O\n0.264994 0.264992 0.918547 O\n0.288801 0.737867 0.859498 O\n0.264910 0.703029 0.918559 O\n0.737872 0.288797 0.859498 O\n0.261895 0.261896 0.968272 O\n0.737170 0.737167 0.809826 O\n0.703040 0.264903 0.918559 O\n0.737858 0.737857 0.859495 O\n0.289698 0.736204 0.970891 O\n0.736203 0.289702 0.970891 O\n0.737029 0.737030 0.920975 O\n0.736061 0.736062 0.970906 O\n",
"nsites": 123,
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"elements": [
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"formula_full": "Li15 Ti36 O72",
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},
{
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