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{
"id": "mp-708015",
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"structure_string": "Na2 Cu1 H20 C12 N12 O18\n1.0\n-6.861703 0.000000 0.000000\n3.387752 9.936996 0.000000\n-1.103310 -4.707026 -9.370698\nNa Cu H C N O\n2 1 20 12 12 18\ndirect\n0.757345 0.463866 0.397086 Na\n0.242655 0.536134 0.602914 Na\n0.000000 0.000000 0.000000 Cu\n0.122254 0.863155 0.367323 H\n0.877746 0.136845 0.632677 H\n0.773249 0.508011 0.012856 H\n0.226751 0.491989 0.987144 H\n0.697718 0.881873 0.560302 H\n0.302282 0.118127 0.439698 H\n0.336846 0.532987 0.212277 H\n0.663154 0.467013 0.787723 H\n0.698251 0.114357 0.127407 H\n0.301749 0.885643 0.872593 H\n0.683529 0.974546 0.165494 H\n0.316471 0.025454 0.834506 H\n0.082686 0.294908 0.322940 H\n0.917314 0.705092 0.677060 H\n0.928600 0.240767 0.419971 H\n0.071400 0.759233 0.580029 H\n0.428181 0.182678 0.180461 H\n0.571819 0.817322 0.819539 H\n0.560674 0.269013 0.096572 H\n0.439326 0.730987 0.903428 H\n0.099098 0.914561 0.199633 C\n0.900902 0.085439 0.800367 C\n0.945814 0.670512 0.198586 C\n0.054186 0.329488 0.801414 C\n0.895126 0.710219 0.995750 C\n0.104874 0.289781 0.004250 C\n0.675478 0.934858 0.392428 C\n0.324522 0.065142 0.607572 C\n0.513414 0.693814 0.395507 C\n0.486586 0.306186 0.604493 C\n0.471100 0.734347 0.191910 C\n0.528900 0.265653 0.808090 C\n0.008199 0.857884 0.068446 N\n0.991801 0.142116 0.931554 N\n0.063105 0.819636 0.262906 N\n0.936895 0.180364 0.737094 N\n0.870334 0.619322 0.062522 N\n0.129666 0.380678 0.937478 N\n0.594737 0.879042 0.258750 N\n0.405263 0.120958 0.741250 N\n0.636844 0.840407 0.457275 N\n0.363156 0.159593 0.542725 N\n0.428774 0.645489 0.263229 N\n0.571226 0.354511 0.736771 N\n0.209215 0.049540 0.263716 O\n0.790785 0.950460 0.736284 O\n0.910157 0.588394 0.258714 O\n0.089843 0.411606 0.741286 O\n0.813788 0.657818 0.874166 O\n0.186212 0.342182 0.125834 O\n0.786893 0.069511 0.460364 O\n0.213107 0.930489 0.539636 O\n0.482506 0.610365 0.454434 O\n0.517494 0.389635 0.545566 O\n0.392730 0.676686 0.067545 O\n0.607270 0.323314 0.932455 O\n0.745352 0.025257 0.101459 O\n0.254648 0.974743 0.898541 O\n0.003819 0.331264 0.407483 O\n0.996181 0.668736 0.592517 O\n0.568120 0.244955 0.175741 O\n0.431880 0.755045 0.824259 O\n",
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},
{
"id": "mp-736330",
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"structure_string": "Fe1 Ge4 H24 C8 S10 N2\n1.0\n-4.790718 4.790718 7.312322\n4.790718 -4.790718 7.312322\n4.790718 4.790718 -7.312322\nFe Ge H C S N\n1 4 24 8 10 2\ndirect\n0.750000 0.250000 0.500000 Fe\n0.976053 0.732043 0.887507 Ge\n0.844537 0.088547 0.112493 Ge\n0.911453 0.023947 0.755990 Ge\n0.267957 0.155463 0.244010 Ge\n0.417705 0.519578 0.770644 H\n0.748934 0.647061 0.229356 H\n0.352939 0.582295 0.101873 H\n0.480422 0.251066 0.898127 H\n0.323236 0.616367 0.897258 H\n0.719109 0.425978 0.102742 H\n0.574022 0.676764 0.293131 H\n0.383633 0.280891 0.706869 H\n0.534763 0.714741 0.012597 H\n0.702144 0.522167 0.987403 H\n0.477833 0.465237 0.179977 H\n0.285259 0.297856 0.820023 H\n0.257808 0.919058 0.431876 H\n0.487182 0.825932 0.568124 H\n0.174068 0.742192 0.661250 H\n0.080942 0.512818 0.338750 H\n0.101584 0.914554 0.468317 H\n0.446237 0.633267 0.531683 H\n0.366733 0.898416 0.812970 H\n0.085446 0.553763 0.187030 H\n0.315553 0.012194 0.674573 H\n0.337621 0.640980 0.325427 H\n0.359020 0.684447 0.696641 H\n0.987806 0.662379 0.303359 H\n0.438835 0.595497 0.913570 C\n0.681928 0.525265 0.086430 C\n0.474735 0.561165 0.156662 C\n0.404503 0.318072 0.843338 C\n0.229688 0.910476 0.519557 C\n0.390918 0.710131 0.480443 C\n0.289869 0.770312 0.680787 C\n0.089524 0.609082 0.319213 C\n0.249464 0.886276 0.135270 S\n0.751006 0.114193 0.864730 S\n0.885807 0.750536 0.636813 S\n0.113724 0.248994 0.363187 S\n0.817515 0.817515 0.000000 S\n0.182485 0.182485 0.000000 S\n0.976076 0.475023 0.794112 S\n0.680911 0.181964 0.205888 S\n0.818035 0.023924 0.498946 S\n0.524977 0.319089 0.501054 S\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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"formula_full": "Fe1 Ge4 H24 C8 S10 N2",
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},
{
"id": "mp-707466",
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"structure_string": "H4 C8 S8 N4 O16 F24\n1.0\n5.591002 0.000000 0.000000\n0.000000 9.663873 0.000000\n0.000000 0.000000 16.575076\nH C S N O F\n4 8 8 4 16 24\ndirect\n0.250000 0.598317 0.250000 H\n0.750000 0.901683 0.750000 H\n0.750000 0.401683 0.750000 H\n0.250000 0.098317 0.250000 H\n0.224315 0.408982 0.091755 C\n0.275685 0.408982 0.408245 C\n0.775685 0.091018 0.591755 C\n0.724315 0.091018 0.908245 C\n0.775685 0.591018 0.908245 C\n0.724315 0.591018 0.591755 C\n0.224315 0.908982 0.408245 C\n0.275685 0.908982 0.091755 C\n0.426889 0.417145 0.181786 S\n0.073111 0.417145 0.318214 S\n0.573111 0.082855 0.681786 S\n0.926889 0.082855 0.818214 S\n0.573111 0.582855 0.818214 S\n0.926889 0.582855 0.681786 S\n0.426889 0.917145 0.318214 S\n0.073111 0.917145 0.181786 S\n0.250000 0.491849 0.250000 N\n0.750000 0.008151 0.750000 N\n0.750000 0.508151 0.750000 N\n0.250000 0.991849 0.250000 N\n0.472125 0.277090 0.205754 O\n0.027875 0.277090 0.294246 O\n0.527875 0.222910 0.705754 O\n0.972125 0.222910 0.794246 O\n0.527875 0.722910 0.794246 O\n0.972125 0.722910 0.705754 O\n0.472125 0.777090 0.294246 O\n0.027875 0.777090 0.205754 O\n0.609035 0.515682 0.161731 O\n0.890965 0.515682 0.338269 O\n0.390965 0.984318 0.661731 O\n0.109035 0.984318 0.838269 O\n0.390965 0.484318 0.838269 O\n0.109035 0.484318 0.661731 O\n0.609035 0.015682 0.338269 O\n0.890965 0.015682 0.161731 O\n0.035662 0.326808 0.106984 F\n0.464338 0.326808 0.393016 F\n0.964338 0.173192 0.606984 F\n0.535662 0.173192 0.893016 F\n0.964338 0.673192 0.893016 F\n0.535662 0.673192 0.606984 F\n0.035662 0.826808 0.393016 F\n0.464338 0.826808 0.106984 F\n0.148137 0.537513 0.073189 F\n0.351863 0.537513 0.426811 F\n0.851863 0.962487 0.573189 F\n0.648137 0.962487 0.926811 F\n0.851863 0.462487 0.926811 F\n0.648137 0.462487 0.573189 F\n0.148137 0.037513 0.426811 F\n0.351863 0.037513 0.073189 F\n0.351914 0.356698 0.029735 F\n0.148086 0.356698 0.470265 F\n0.648086 0.143302 0.529735 F\n0.851914 0.143302 0.970265 F\n0.648086 0.643302 0.970265 F\n0.851914 0.643302 0.529735 F\n0.351914 0.856698 0.470265 F\n0.148086 0.856698 0.029735 F\n",
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},
{
"id": "mp-1234758",
"created_at": "2022-09-04T14:44:57.533669Z",
"structure_string": "Cs4 Mg1 Mn4 H16 Cl12 O8\n1.0\n0.000000 -8.059327 0.000000\n-9.119621 0.000000 0.138426\n0.174818 0.000000 -11.779266\nCs Mg Mn H Cl O\n4 1 4 16 12 8\ndirect\n0.040429 0.683112 0.383336 Cs\n0.040429 0.316888 0.116664 Cs\n0.003116 0.237447 0.650480 Cs\n0.003116 0.762553 0.849520 Cs\n0.869681 0.000000 0.250000 Mg\n0.434661 0.000000 0.250000 Mn\n0.523106 0.500000 0.250000 Mn\n0.533097 0.000000 0.750000 Mn\n0.488843 0.500000 0.750000 Mn\n0.667788 0.980315 0.057816 H\n0.331794 0.529314 0.049477 H\n0.331794 0.470686 0.450523 H\n0.667788 0.019685 0.442184 H\n0.322778 0.026476 0.942171 H\n0.685386 0.479364 0.947654 H\n0.685386 0.520636 0.552346 H\n0.322778 0.973524 0.557829 H\n0.669965 0.822999 0.114436 H\n0.313097 0.679717 0.117832 H\n0.313097 0.320283 0.382168 H\n0.669965 0.177001 0.385564 H\n0.320059 0.180464 0.882125 H\n0.692546 0.323701 0.883424 H\n0.692546 0.676299 0.616576 H\n0.320059 0.819536 0.617875 H\n0.480689 0.752592 0.344461 Cl\n0.480689 0.247408 0.155539 Cl\n0.516563 0.247186 0.655657 Cl\n0.516563 0.752814 0.844343 Cl\n0.251436 0.905535 0.093204 Cl\n0.744277 0.589986 0.111057 Cl\n0.744277 0.410014 0.388943 Cl\n0.251436 0.094465 0.406796 Cl\n0.757674 0.090222 0.893813 Cl\n0.254887 0.418460 0.883956 Cl\n0.254887 0.581540 0.616044 Cl\n0.757674 0.909778 0.606187 Cl\n0.655553 0.930020 0.130996 O\n0.323635 0.572075 0.127410 O\n0.323635 0.427925 0.372590 O\n0.655553 0.069980 0.369004 O\n0.326823 0.073392 0.867356 O\n0.685561 0.430595 0.871346 O\n0.685561 0.569405 0.628654 O\n0.326823 0.926608 0.632644 O\n",
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{
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"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.143041 -2.912053 2.391374\n4.545599 -3.490032 -2.485184\n4.070624 -3.364047 6.071897\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.514736 0.022597 0.516797 Rb\n0.400671 0.646680 0.279624 Li\n0.012048 0.530587 0.993449 Cu\n0.484011 0.124805 0.945724 Cu\n0.762258 0.591133 0.772851 H\n0.194164 0.299179 0.174581 H\n0.481317 0.515270 0.005987 H\n0.089296 0.242980 0.722767 S\n0.930758 0.752463 0.305783 S\n0.777012 0.088990 0.792714 O\n0.190756 0.471611 0.771045 O\n0.249346 0.908881 0.222274 O\n0.830938 0.539483 0.239581 O\n0.699722 0.495308 0.907693 O\n0.300416 0.487506 0.101993 O\n0.193691 0.066974 0.810695 O\n0.809914 0.920637 0.239034 O\n0.193667 0.332769 0.518839 O\n0.853449 0.645922 0.507568 O\n",
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"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
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{
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"structure_string": "Zn2 H28 C4 N20 Cl4 O12\n1.0\n7.974069 0.000000 0.000000\n0.000000 13.258482 0.000000\n-3.889654 0.000000 7.158630\nZn H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.637912 0.844925 0.103025 H\n0.637912 0.655075 0.603025 H\n0.362088 0.155075 0.896975 H\n0.362088 0.344925 0.396975 H\n0.739107 0.055492 0.406458 H\n0.739107 0.444508 0.906458 H\n0.260893 0.944508 0.593542 H\n0.260893 0.555492 0.093542 H\n0.578156 0.954230 0.303106 H\n0.578156 0.545770 0.803106 H\n0.421844 0.045770 0.696894 H\n0.421844 0.454230 0.196894 H\n0.898141 0.816273 0.041100 H\n0.898141 0.683727 0.541100 H\n0.101859 0.183727 0.958900 H\n0.101859 0.316273 0.458900 H\n0.719411 0.866103 0.853849 H\n0.719411 0.633897 0.353849 H\n0.280589 0.133897 0.146151 H\n0.280589 0.366103 0.646151 H\n0.592337 0.289614 0.344756 H\n0.592337 0.210386 0.844756 H\n0.407663 0.710386 0.655244 H\n0.407663 0.789614 0.155244 H\n0.569704 0.211141 0.479816 H\n0.569704 0.288859 0.979816 H\n0.430296 0.788859 0.520184 H\n0.430296 0.711141 0.020184 H\n0.776308 0.981790 0.210466 C\n0.776308 0.518210 0.710466 C\n0.223692 0.018210 0.789534 C\n0.223692 0.481790 0.289534 C\n0.819026 0.881244 0.989349 N\n0.819026 0.618756 0.489349 N\n0.180974 0.118756 0.010651 N\n0.180974 0.381244 0.510651 N\n0.723073 0.902469 0.092940 N\n0.723073 0.597531 0.592940 N\n0.276927 0.097531 0.907060 N\n0.276927 0.402469 0.407060 N\n0.694858 0.995135 0.318542 N\n0.694858 0.504865 0.818542 N\n0.305142 0.004865 0.681458 N\n0.305142 0.495135 0.181458 N\n0.911102 0.042890 0.203569 N\n0.911102 0.457110 0.703569 N\n0.088898 0.957110 0.796431 N\n0.088898 0.542890 0.296431 N\n0.973651 0.126741 0.310690 N\n0.973651 0.373259 0.810690 N\n0.026349 0.873259 0.689310 N\n0.026349 0.626741 0.189310 N\n0.299353 0.901189 0.265329 Cl\n0.299353 0.598811 0.765329 Cl\n0.700647 0.098811 0.734671 Cl\n0.700647 0.401189 0.234671 Cl\n0.088736 0.179909 0.285106 O\n0.088736 0.320091 0.785106 O\n0.911264 0.820091 0.714894 O\n0.911264 0.679909 0.214894 O\n0.922537 0.149931 0.429688 O\n0.922537 0.350069 0.929688 O\n0.077463 0.850069 0.570312 O\n0.077463 0.649931 0.070312 O\n0.497118 0.252340 0.367379 O\n0.497118 0.247660 0.867379 O\n0.502882 0.747660 0.632621 O\n0.502882 0.752340 0.132621 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -404.05254315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2095544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.044000Z",
"spacegroup": 99
},
{
"id": "mp-760236",
"created_at": "2022-09-04T14:45:14.814732Z",
"structure_string": "Li6 V3 Cr3 P6 O24 F6\n1.0\n5.222091 0.000000 0.000000\n-2.340174 6.959891 0.000000\n-0.680607 -1.299238 14.910910\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.769087 0.849948 0.037968 Li\n0.564287 0.482711 0.294786 Li\n0.230913 0.150052 0.962032 Li\n0.435713 0.517289 0.705214 Li\n0.101630 0.182374 0.371540 Li\n0.898370 0.817626 0.628460 Li\n0.833458 0.333069 0.833225 V\n0.500000 0.500000 0.500000 V\n0.166542 0.666931 0.166775 V\n0.833706 0.833506 0.833104 Cr\n0.500000 0.000000 0.500000 Cr\n0.166294 0.166494 0.166896 Cr\n0.723032 0.283896 0.047591 P\n0.609436 0.048966 0.286345 P\n0.390564 0.951034 0.713655 P\n0.276968 0.716104 0.952409 P\n0.057800 0.619055 0.380251 P\n0.942200 0.380945 0.619749 P\n0.823503 0.179281 0.570929 O\n0.694090 0.044028 0.386746 O\n0.596393 0.834959 0.721787 O\n0.490505 0.846200 0.237826 O\n0.639936 0.291157 0.947370 O\n0.785659 0.502624 0.417246 O\n0.740467 0.500103 0.611953 O\n0.451545 0.167453 0.084208 O\n0.509495 0.153800 0.762174 O\n0.403607 0.165041 0.278213 O\n0.305910 0.955972 0.613254 O\n0.548455 0.832547 0.915792 O\n0.119120 0.834956 0.750543 O\n0.360064 0.708843 0.052630 O\n0.259533 0.499897 0.388047 O\n0.157747 0.512896 0.904368 O\n0.214341 0.497376 0.582754 O\n0.929387 0.168295 0.055340 O\n0.880880 0.165044 0.249457 O\n0.028270 0.374733 0.719630 O\n0.176497 0.820719 0.429071 O\n0.070613 0.831705 0.944660 O\n0.971730 0.625267 0.280370 O\n0.842253 0.487104 0.095632 O\n0.680370 0.550472 0.809572 F\n0.652485 0.791534 0.523606 F\n0.347515 0.208466 0.476394 F\n0.319630 0.449528 0.190428 F\n0.013108 0.883784 0.142832 F\n0.986892 0.116216 0.857168 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.169093890900434,
"density_atomic": 0.08857072810045014,
"volume": 541.939769825106,
"volume_molar": 6.799244952768311,
"formula_full": "Li6 V3 Cr3 P6 O24 F6",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -364.88219606,
"energy_per_atom": -7.601712417916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.52519606,
"band_gap": 1.9782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.474000Z",
"spacegroup": 2
}
]
}