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{
"id": "mp-772619",
"created_at": "2022-09-04T14:41:54.278696Z",
"structure_string": "Li32 Te8 O36\n1.0\n6.021301 0.000000 0.000000\n-2.987710 -8.642647 0.000000\n-2.915290 0.129889 -15.437537\nLi Te O\n32 8 36\ndirect\n0.912969 0.128858 0.974171 Li\n0.677014 0.618500 0.963127 Li\n0.441248 0.132026 0.957359 Li\n0.158819 0.616410 0.952113 Li\n0.262891 0.409917 0.853982 Li\n0.974734 0.837531 0.852007 Li\n0.594476 0.621526 0.763748 Li\n0.331549 0.121984 0.738777 Li\n0.053804 0.624392 0.761943 Li\n0.791920 0.121819 0.738166 Li\n0.126084 0.326820 0.653020 Li\n0.401865 0.911563 0.639361 Li\n0.488824 0.635510 0.546766 Li\n0.203288 0.117009 0.545751 Li\n0.711287 0.119065 0.540384 Li\n0.940294 0.631202 0.525954 Li\n0.059706 0.368798 0.474046 Li\n0.288713 0.880935 0.459616 Li\n0.796712 0.882991 0.454249 Li\n0.511176 0.364490 0.453234 Li\n0.598135 0.088437 0.360639 Li\n0.873916 0.673180 0.346980 Li\n0.208080 0.878181 0.261834 Li\n0.946196 0.375608 0.238057 Li\n0.668451 0.878016 0.261223 Li\n0.405524 0.378474 0.236252 Li\n0.025266 0.162469 0.147993 Li\n0.737109 0.590083 0.146018 Li\n0.841181 0.383590 0.047887 Li\n0.558752 0.867974 0.042641 Li\n0.322986 0.381500 0.036873 Li\n0.087031 0.871142 0.025829 Li\n0.744880 0.371844 0.857386 Te\n0.495118 0.866840 0.857858 Te\n0.637488 0.369124 0.635901 Te\n0.894674 0.878280 0.647528 Te\n0.105326 0.121720 0.352472 Te\n0.362512 0.630876 0.364099 Te\n0.504882 0.133160 0.142142 Te\n0.255120 0.628156 0.142614 Te\n0.556287 0.375058 0.945887 O\n0.775692 0.874974 0.947388 O\n0.291280 0.880944 0.938544 O\n0.017007 0.366752 0.945504 O\n0.618719 0.147267 0.852033 O\n0.373643 0.643005 0.846947 O\n0.859263 0.598679 0.854265 O\n0.721815 0.879906 0.742276 O\n0.458125 0.371420 0.767815 O\n0.171439 0.873906 0.736038 O\n0.946699 0.365851 0.770020 O\n0.522815 0.143640 0.642226 O\n0.011917 0.105555 0.652550 O\n0.772169 0.651587 0.648071 O\n0.345655 0.380694 0.560604 O\n0.077348 0.873797 0.556962 O\n0.823868 0.370860 0.545114 O\n0.614272 0.878413 0.560309 O\n0.385728 0.121587 0.439691 O\n0.176132 0.629140 0.454886 O\n0.922652 0.126203 0.443038 O\n0.654345 0.619306 0.439396 O\n0.227831 0.348413 0.351929 O\n0.988083 0.894445 0.347450 O\n0.477185 0.856360 0.357774 O\n0.053301 0.634149 0.229980 O\n0.828561 0.126094 0.263962 O\n0.541875 0.628580 0.232185 O\n0.278185 0.120094 0.257724 O\n0.626357 0.356995 0.153053 O\n0.381281 0.852733 0.147967 O\n0.140737 0.401321 0.145735 O\n0.982993 0.633248 0.054496 O\n0.708720 0.119056 0.061456 O\n0.224308 0.125026 0.052612 O\n0.443713 0.624942 0.054113 O\n",
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],
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"formula_full": "Li32 Te8 O36",
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"spacegroup": 2
},
{
"id": "mp-1201835",
"created_at": "2022-09-04T14:48:24.367891Z",
"structure_string": "Zn4 H32 C12 N8 O24\n1.0\n0.000000 -7.829853 0.000000\n-8.788186 0.000000 0.000000\n0.000000 0.000000 -11.675175\nZn H C N O\n4 32 12 8 24\ndirect\n0.999526 0.971136 0.888530 Zn\n0.000474 0.028864 0.388530 Zn\n0.499526 0.528864 0.388530 Zn\n0.500474 0.471136 0.888530 Zn\n0.684387 0.168402 0.895302 H\n0.315613 0.831598 0.395302 H\n0.184387 0.331598 0.395302 H\n0.815613 0.668402 0.895302 H\n0.232605 0.236553 0.839335 H\n0.767395 0.763447 0.339335 H\n0.732605 0.263447 0.339335 H\n0.267395 0.736553 0.839335 H\n0.923115 0.971900 0.641245 H\n0.076885 0.028100 0.141245 H\n0.423115 0.528100 0.141245 H\n0.576885 0.471900 0.641245 H\n0.128924 0.425645 0.689973 H\n0.871076 0.574355 0.189973 H\n0.628924 0.074355 0.189973 H\n0.371076 0.925645 0.689973 H\n0.915240 0.422313 0.721560 H\n0.084760 0.577687 0.221560 H\n0.415240 0.077687 0.221560 H\n0.584760 0.922313 0.721560 H\n0.982898 0.356423 0.592192 H\n0.017102 0.643577 0.092192 H\n0.482898 0.143577 0.092192 H\n0.517102 0.856423 0.592192 H\n0.102282 0.603825 0.563242 H\n0.897718 0.396175 0.063242 H\n0.602282 0.896175 0.063242 H\n0.397718 0.103825 0.563242 H\n0.892201 0.588268 0.555544 H\n0.107799 0.411732 0.055544 H\n0.392201 0.911732 0.055544 H\n0.607799 0.088268 0.555544 H\n0.776645 0.240220 0.848500 C\n0.223355 0.759780 0.348500 C\n0.276645 0.259780 0.348500 C\n0.723355 0.740220 0.848500 C\n0.289750 0.187970 0.917652 C\n0.710250 0.812030 0.417652 C\n0.789750 0.312030 0.417652 C\n0.210250 0.687970 0.917652 C\n0.063971 0.970382 0.638479 C\n0.936029 0.029618 0.138479 C\n0.563971 0.529618 0.138479 C\n0.436029 0.470382 0.638479 C\n0.005269 0.437818 0.656296 N\n0.994731 0.562182 0.156296 N\n0.505269 0.062182 0.156296 N\n0.494731 0.937818 0.656296 N\n0.993405 0.591451 0.611565 N\n0.006595 0.408549 0.111565 N\n0.493405 0.908549 0.111565 N\n0.506595 0.091451 0.611565 N\n0.921978 0.185328 0.824300 O\n0.078022 0.814672 0.324300 O\n0.421978 0.314672 0.324300 O\n0.578022 0.685328 0.824300 O\n0.732387 0.375350 0.821437 O\n0.267613 0.624650 0.321437 O\n0.232387 0.124650 0.321437 O\n0.767613 0.875350 0.821437 O\n0.225938 0.067556 0.959657 O\n0.774062 0.932444 0.459657 O\n0.725938 0.432444 0.459657 O\n0.274062 0.567556 0.959657 O\n0.417635 0.256888 0.961352 O\n0.582365 0.743112 0.461352 O\n0.917635 0.243112 0.461352 O\n0.082365 0.756888 0.961352 O\n0.144715 0.948916 0.731983 O\n0.855285 0.051084 0.231983 O\n0.644715 0.551084 0.231983 O\n0.355285 0.448916 0.731983 O\n0.137889 0.989727 0.542766 O\n0.862111 0.010273 0.042766 O\n0.637889 0.510273 0.042766 O\n0.362111 0.489727 0.542766 O\n",
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"formula_full": "Zn4 H32 C12 N8 O24",
"formula_reduced": "ZnH8C3(NO3)2",
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{
"id": "mp-779317",
"created_at": "2022-09-04T14:43:12.804254Z",
"structure_string": "Li12 Mn12 F36\n1.0\n7.165301 0.000000 0.000000\n0.000000 7.242488 0.000000\n0.000000 1.597515 15.481918\nLi Mn F\n12 12 36\ndirect\n0.614338 0.245390 0.083930 Li\n0.135128 0.240639 0.086175 Li\n0.873382 0.450200 0.204872 Li\n0.373382 0.549800 0.295128 Li\n0.635128 0.759361 0.413825 Li\n0.114338 0.754610 0.416070 Li\n0.885662 0.245390 0.583930 Li\n0.364872 0.240639 0.586175 Li\n0.626618 0.450200 0.704872 Li\n0.126618 0.549800 0.795128 Li\n0.864872 0.759361 0.913825 Li\n0.385662 0.754610 0.916070 Li\n0.123847 0.744874 0.114320 Mn\n0.631657 0.751720 0.106761 Mn\n0.374182 0.040962 0.230822 Mn\n0.874182 0.959038 0.269178 Mn\n0.131657 0.248280 0.393239 Mn\n0.623847 0.255126 0.385680 Mn\n0.376153 0.744874 0.614320 Mn\n0.868343 0.751720 0.606761 Mn\n0.125818 0.040962 0.730822 Mn\n0.625818 0.959038 0.769178 Mn\n0.368343 0.248280 0.893239 Mn\n0.876153 0.255126 0.885680 Mn\n0.887434 0.787397 0.032216 F\n0.369614 0.767375 0.036339 F\n0.375939 0.184004 0.108168 F\n0.675115 0.011788 0.159585 F\n0.666602 0.467927 0.128424 F\n0.081667 0.011063 0.165930 F\n0.084450 0.460630 0.132554 F\n0.875386 0.707307 0.210893 F\n0.376083 0.749844 0.206576 F\n0.876083 0.250156 0.293424 F\n0.375386 0.292693 0.289107 F\n0.584450 0.539370 0.367446 F\n0.581667 0.988937 0.334070 F\n0.166602 0.532073 0.371576 F\n0.175115 0.988212 0.340415 F\n0.875939 0.815996 0.391832 F\n0.869614 0.232625 0.463661 F\n0.387434 0.212603 0.467784 F\n0.612566 0.787397 0.532216 F\n0.130386 0.767375 0.536339 F\n0.124061 0.184004 0.608168 F\n0.824885 0.011788 0.659585 F\n0.833398 0.467927 0.628424 F\n0.418333 0.011063 0.665930 F\n0.415550 0.460630 0.632554 F\n0.624614 0.707307 0.710893 F\n0.123917 0.749844 0.706576 F\n0.623917 0.250156 0.793424 F\n0.124614 0.292693 0.789107 F\n0.915550 0.539370 0.867446 F\n0.918333 0.988937 0.834070 F\n0.333398 0.532073 0.871576 F\n0.324885 0.988212 0.840415 F\n0.624061 0.815996 0.891832 F\n0.630386 0.232625 0.963661 F\n0.112566 0.212603 0.967784 F\n",
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"formula_full": "Li12 Mn12 F36",
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{
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"structure_string": "Sr8 Ti8 F40\n1.0\n7.405640 0.000000 0.000000\n0.000000 7.250578 0.000000\n0.000000 1.252003 14.962911\nSr Ti F\n8 8 40\ndirect\n0.347713 0.997188 0.134717 Sr\n0.652287 0.002812 0.865283 Sr\n0.847713 0.002812 0.365283 Sr\n0.152287 0.997188 0.634717 Sr\n0.847471 0.309257 0.085458 Sr\n0.152529 0.690743 0.914542 Sr\n0.347471 0.690743 0.414542 Sr\n0.652529 0.309257 0.585458 Sr\n0.882406 0.506798 0.337784 Ti\n0.117594 0.493202 0.662216 Ti\n0.382406 0.493202 0.162216 Ti\n0.617594 0.506798 0.837784 Ti\n0.819091 0.810773 0.125171 Ti\n0.180909 0.189227 0.874829 Ti\n0.319091 0.189227 0.374829 Ti\n0.680909 0.810773 0.625171 Ti\n0.298759 0.683417 0.067827 F\n0.701241 0.316583 0.932173 F\n0.798759 0.316583 0.432173 F\n0.201241 0.683417 0.567827 F\n0.921570 0.647689 0.040176 F\n0.078430 0.352311 0.959824 F\n0.421570 0.352311 0.459824 F\n0.578430 0.647689 0.540176 F\n0.488398 0.000090 0.607787 F\n0.511602 0.999910 0.392213 F\n0.988398 0.999910 0.892213 F\n0.011602 0.000090 0.107787 F\n0.692039 0.969020 0.207213 F\n0.307961 0.030980 0.792787 F\n0.192039 0.030980 0.292787 F\n0.807961 0.969020 0.707213 F\n0.939346 0.675778 0.229028 F\n0.060654 0.324222 0.770972 F\n0.439346 0.324222 0.270972 F\n0.560654 0.675778 0.729028 F\n0.677681 0.961498 0.032312 F\n0.322319 0.038502 0.967688 F\n0.177681 0.038502 0.467688 F\n0.822319 0.961498 0.532312 F\n0.667841 0.654380 0.351781 F\n0.332159 0.345620 0.648219 F\n0.167841 0.345620 0.148219 F\n0.832159 0.654380 0.851781 F\n0.836731 0.309590 0.257511 F\n0.163269 0.690410 0.742489 F\n0.336731 0.690410 0.242489 F\n0.663269 0.309590 0.757511 F\n0.508276 0.299690 0.098892 F\n0.491724 0.700310 0.901108 F\n0.008276 0.700310 0.401108 F\n0.991724 0.299690 0.598892 F\n0.630828 0.612729 0.144236 F\n0.369172 0.387271 0.855764 F\n0.130828 0.387271 0.355764 F\n0.869172 0.612729 0.644236 F\n",
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{
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"structure_string": "Ca4 Cu8 Mo8 O32\n1.0\n9.008756 0.000000 0.000000\n0.000000 6.758798 0.000000\n0.000000 0.267618 13.195284\nCa Cu Mo O\n4 8 8 32\ndirect\n0.165102 0.123131 0.046481 Ca\n0.834898 0.876869 0.953519 Ca\n0.665102 0.876869 0.453519 Ca\n0.334898 0.123131 0.546481 Ca\n0.187531 0.766947 0.857445 Cu\n0.049784 0.388802 0.623476 Cu\n0.950216 0.611198 0.376524 Cu\n0.812469 0.233053 0.142555 Cu\n0.312469 0.766947 0.357445 Cu\n0.450216 0.388802 0.123476 Cu\n0.687531 0.233053 0.642555 Cu\n0.549784 0.611198 0.876524 Cu\n0.458229 0.094487 0.844743 Mo\n0.041771 0.094487 0.344743 Mo\n0.078680 0.605904 0.137216 Mo\n0.958229 0.905513 0.655257 Mo\n0.921320 0.394096 0.862784 Mo\n0.578680 0.394096 0.362784 Mo\n0.421320 0.605904 0.637216 Mo\n0.541771 0.905513 0.155257 Mo\n0.227741 0.022070 0.388949 O\n0.001630 0.669561 0.603713 O\n0.568236 0.189281 0.455284 O\n0.068236 0.810719 0.044716 O\n0.272259 0.022070 0.888949 O\n0.772259 0.977930 0.611051 O\n0.093171 0.090910 0.610386 O\n0.901675 0.487257 0.133114 O\n0.598325 0.487257 0.633114 O\n0.883499 0.312303 0.735574 O\n0.383499 0.687697 0.764426 O\n0.098325 0.512743 0.866886 O\n0.906829 0.909090 0.389614 O\n0.532742 0.877214 0.291024 O\n0.278236 0.434718 0.599741 O\n0.221764 0.434718 0.099741 O\n0.032742 0.122786 0.208976 O\n0.401675 0.512743 0.366886 O\n0.467258 0.122786 0.708976 O\n0.431764 0.810719 0.544716 O\n0.498370 0.669561 0.103713 O\n0.116501 0.687697 0.264426 O\n0.727741 0.977930 0.111051 O\n0.406829 0.090910 0.110386 O\n0.931764 0.189281 0.955284 O\n0.778236 0.565282 0.900259 O\n0.998370 0.330439 0.396287 O\n0.501630 0.330439 0.896287 O\n0.593171 0.909090 0.889614 O\n0.721764 0.565282 0.400259 O\n0.616501 0.312303 0.235574 O\n0.967258 0.877214 0.791024 O\n",
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{
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"id": "mp-850218",
"created_at": "2022-09-04T14:41:30.582940Z",
"structure_string": "Li35 Fe8 O32\n1.0\n9.188127 0.000000 0.000000\n0.006364 9.267595 0.000000\n0.028307 0.041630 9.437557\nLi Fe O\n35 8 32\ndirect\n0.373391 0.136148 0.899468 Li\n0.123967 0.638241 0.898455 Li\n0.614859 0.332026 0.884114 Li\n0.152994 0.362273 0.886305 Li\n0.352346 0.854748 0.885033 Li\n0.881252 0.412630 0.839772 Li\n0.629846 0.915965 0.842698 Li\n0.117076 0.916326 0.664602 Li\n0.381448 0.415511 0.662423 Li\n0.845890 0.857284 0.631695 Li\n0.655684 0.360560 0.615892 Li\n0.389202 0.832529 0.617554 Li\n0.110629 0.331066 0.617727 Li\n0.868750 0.136626 0.600385 Li\n0.622907 0.631066 0.597228 Li\n0.383922 0.360837 0.387063 Li\n0.115028 0.864862 0.388657 Li\n0.886008 0.655422 0.391210 Li\n0.613821 0.154189 0.391828 Li\n0.350573 0.627726 0.378528 Li\n0.152314 0.130589 0.380228 Li\n0.379641 0.897215 0.351247 Li\n0.121680 0.393235 0.351270 Li\n0.883493 0.102170 0.336981 Li\n0.614579 0.604256 0.337212 Li\n0.388456 0.107759 0.164706 Li\n0.117513 0.598498 0.163244 Li\n0.621918 0.396061 0.149602 Li\n0.874495 0.895120 0.132870 Li\n0.847163 0.628660 0.122266 Li\n0.650409 0.131799 0.122479 Li\n0.390872 0.652677 0.105376 Li\n0.110966 0.158185 0.110545 Li\n0.883142 0.360391 0.111782 Li\n0.616271 0.864142 0.111826 Li\n0.871041 0.118882 0.875631 Fe\n0.630506 0.621906 0.872829 Fe\n0.370046 0.120907 0.623833 Fe\n0.129764 0.621463 0.623789 Fe\n0.851558 0.378297 0.382071 Fe\n0.649441 0.878111 0.382756 Fe\n0.350524 0.379785 0.117041 Fe\n0.148730 0.877726 0.117589 Fe\n0.735099 0.496372 0.993975 O\n0.757877 0.005128 0.996659 O\n0.982575 0.252405 0.974227 O\n0.521273 0.752205 0.974329 O\n0.943952 0.002242 0.743331 O\n0.557516 0.488025 0.750003 O\n0.775871 0.248646 0.758566 O\n0.703638 0.745878 0.746369 O\n0.275575 0.246985 0.741214 O\n0.223753 0.747590 0.741305 O\n0.439497 0.991546 0.753455 O\n0.058493 0.490761 0.751314 O\n0.481006 0.252740 0.526383 O\n0.020264 0.752804 0.525669 O\n0.233888 0.495722 0.503708 O\n0.264883 0.995242 0.504224 O\n0.763780 0.005431 0.481924 O\n0.736252 0.507435 0.480225 O\n0.993562 0.250633 0.464495 O\n0.503747 0.751721 0.462582 O\n0.963270 0.498316 0.256546 O\n0.537827 0.000763 0.258623 O\n0.748921 0.258979 0.253155 O\n0.749946 0.759545 0.251166 O\n0.249755 0.257798 0.247613 O\n0.254515 0.761972 0.240820 O\n0.461285 0.499652 0.243008 O\n0.036881 0.998699 0.236049 O\n0.016354 0.750859 0.052619 O\n0.491002 0.252644 0.033884 O\n0.266764 0.002984 0.027312 O\n0.237180 0.509345 0.016954 O\n",
"nsites": 75,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.483034701039969,
"density_atomic": 0.09332707178671683,
"volume": 803.6253421879534,
"volume_molar": 6.452726571945363,
"formula_full": "Li35 Fe8 O32",
"formula_reduced": "Li35(FeO4)8",
"formula_anonymous": "A8B32C35",
"energy": -439.51923626,
"energy_per_atom": -5.860256483466667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.48723626,
"band_gap": 0.0653999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9163717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.018000Z",
"spacegroup": 1
}
]
}