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{
"id": "mp-1216690",
"created_at": "2022-09-04T14:39:40.793224Z",
"structure_string": "Ti1 W1 C2\n1.0\n5.132537 -1.534425 0.000000\n5.132537 1.534425 0.000000\n4.673805 0.000000 2.617812\nTi W C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 W\n0.249372 0.249372 0.249372 C\n0.750628 0.750628 0.750628 C\n",
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{
"id": "mp-1217623",
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"structure_string": "Tb1 Dy3 Fe4 Co4\n1.0\n-3.573649 -3.639977 0.077267\n0.000000 3.717244 -3.717244\n3.545549 -3.457567 -7.174810\nTb Dy Fe Co\n1 3 4 4\ndirect\n0.500078 0.001583 0.496911 Tb\n0.871451 0.748882 0.373687 Dy\n0.374711 0.748218 0.878275 Dy\n0.003512 0.001160 0.001192 Dy\n0.186755 0.374051 0.438652 Fe\n0.688316 0.376042 0.936232 Fe\n0.938013 0.375488 0.187037 Fe\n0.437338 0.374730 0.687878 Fe\n0.437518 0.375425 0.187081 Co\n0.937396 0.374618 0.687986 Co\n0.437518 0.875013 0.187081 Co\n0.937396 0.874791 0.687986 Co\n",
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},
{
"id": "mp-1220944",
"created_at": "2022-09-04T14:39:14.874157Z",
"structure_string": "Nb12 Al3 In1\n1.0\n5.247730 0.000000 0.000000\n0.000000 5.261567 0.000000\n0.000000 0.000000 10.430681\nNb Al In\n12 3 1\ndirect\n0.500000 0.000000 0.369099 Nb\n0.500000 0.000000 0.874914 Nb\n0.758558 0.500000 0.000000 Nb\n0.738532 0.500000 0.500000 Nb\n0.000000 0.743660 0.242970 Nb\n0.000000 0.743660 0.757030 Nb\n0.500000 0.000000 0.125086 Nb\n0.500000 0.000000 0.630901 Nb\n0.241442 0.500000 0.000000 Nb\n0.261468 0.500000 0.500000 Nb\n0.000000 0.256340 0.242970 Nb\n0.000000 0.256340 0.757030 Nb\n0.500000 0.500000 0.250284 Al\n0.500000 0.500000 0.749716 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 In\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-In-Nb",
"density": 7.556714105996434,
"density_atomic": 0.055554690426325395,
"volume": 288.00448489976947,
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"formula_full": "Nb12 Al3 In1",
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"formula_anonymous": "AB3C12",
"energy": -137.13454133,
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"updated_at": "2021-11-28T01:34:34.357000Z",
"spacegroup": 47
},
{
"id": "mp-13405",
"created_at": "2022-09-04T14:39:06.991016Z",
"structure_string": "Lu1 Mn2 Ge2\n1.0\n-1.948307 1.948307 5.399258\n1.948307 -1.948307 5.399258\n1.948307 1.948307 -5.399258\nLu Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.617128 0.617128 0.000000 Ge\n0.382872 0.382872 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"density": 8.712303600680295,
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"formula_full": "Lu1 Mn2 Ge2",
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"formula_anonymous": "AB2C2",
"energy": -34.35393357,
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},
{
"id": "mp-1200952",
"created_at": "2022-09-04T14:39:14.483711Z",
"structure_string": "K2 B10 H16 O24\n1.0\n5.056248 -5.454598 0.000000\n5.056248 5.454598 0.000000\n0.000000 0.000000 10.801776\nK B H O\n2 10 16 24\ndirect\n0.579582 0.579582 0.500000 K\n0.079582 0.079582 0.000000 K\n0.913223 0.913223 0.500000 B\n0.413223 0.413223 0.000000 B\n0.925305 0.742776 0.699733 B\n0.742776 0.925305 0.300267 B\n0.425305 0.242776 0.800267 B\n0.242776 0.425305 0.199733 B\n0.929610 0.066563 0.707807 B\n0.066563 0.929610 0.292193 B\n0.429610 0.566563 0.792193 B\n0.566563 0.429610 0.207807 B\n0.272941 0.023173 0.473501 H\n0.023173 0.272941 0.526499 H\n0.772941 0.523173 0.026499 H\n0.523173 0.772941 0.973501 H\n0.435740 0.159869 0.434402 H\n0.159869 0.435740 0.565598 H\n0.935740 0.659869 0.065598 H\n0.659869 0.935740 0.934402 H\n0.425251 0.092766 0.646028 H\n0.092766 0.425251 0.353972 H\n0.925251 0.592766 0.853972 H\n0.592766 0.925251 0.146028 H\n0.929604 0.335928 0.750671 H\n0.335928 0.929604 0.249329 H\n0.429604 0.835928 0.749329 H\n0.835928 0.429604 0.250671 H\n0.908604 0.748043 0.574792 O\n0.748043 0.908604 0.425208 O\n0.408604 0.248043 0.925208 O\n0.248043 0.408604 0.074792 O\n0.924833 0.076286 0.581813 O\n0.076286 0.924833 0.418187 O\n0.424833 0.576286 0.918187 O\n0.576286 0.424833 0.081813 O\n0.933923 0.902243 0.770374 O\n0.902243 0.933923 0.229626 O\n0.433923 0.402243 0.729626 O\n0.402243 0.433923 0.270374 O\n0.927887 0.580971 0.760734 O\n0.580971 0.927887 0.239266 O\n0.427887 0.080971 0.739266 O\n0.080971 0.427887 0.260734 O\n0.934259 0.213129 0.785159 O\n0.213129 0.934259 0.214841 O\n0.434259 0.713129 0.714841 O\n0.713129 0.434259 0.285159 O\n0.393274 0.078115 0.499989 O\n0.078115 0.393274 0.500011 O\n0.893274 0.578115 0.000011 O\n0.578115 0.893274 0.999989 O\n",
"nsites": 52,
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"elements": [
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"B",
"H",
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],
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"density": 1.634334804837318,
"density_atomic": 0.08727443882112958,
"volume": 595.8216483817773,
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"formula_full": "K2 B10 H16 O24",
"formula_reduced": "KB5(H2O3)4",
"formula_anonymous": "AB5C8D12",
"energy": -351.24817549,
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"updated_at": "2021-11-28T01:34:34.350000Z",
"spacegroup": 41
},
{
"id": "mp-752419",
"created_at": "2022-09-04T14:39:30.833615Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n10.902408 0.000000 0.000000\n0.000000 9.831828 0.000000\n0.000000 6.284397 9.465419\nSr Ca I\n4 4 16\ndirect\n0.784112 0.007753 0.845586 Sr\n0.284112 0.992247 0.654414 Sr\n0.715888 0.007753 0.345586 Sr\n0.215888 0.992247 0.154414 Sr\n0.453540 0.500497 0.787340 Ca\n0.953540 0.499503 0.712660 Ca\n0.046460 0.500497 0.287340 Ca\n0.546460 0.499503 0.212660 Ca\n0.492334 0.250572 0.114221 I\n0.940274 0.180888 0.012577 I\n0.186466 0.598711 0.804613 I\n0.334870 0.178837 0.830100 I\n0.834870 0.821163 0.669900 I\n0.686466 0.401289 0.695387 I\n0.440274 0.819112 0.487423 I\n0.992334 0.749428 0.385779 I\n0.007666 0.250572 0.614221 I\n0.559726 0.180888 0.512577 I\n0.313534 0.598711 0.304613 I\n0.165130 0.178837 0.330100 I\n0.665130 0.821163 0.169900 I\n0.813534 0.401289 0.195387 I\n0.059726 0.819112 0.987423 I\n0.507666 0.749428 0.885779 I\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.159127685058595,
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"volume": 1014.6039441503655,
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"formula_full": "Sr4 Ca4 I16",
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"energy": -83.65968430000001,
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"spacegroup": 14
},
{
"id": "mp-1205438",
"created_at": "2022-09-04T14:39:49.935488Z",
"structure_string": "Sr2 Cu2 H8 C8 O16\n1.0\n8.821845 0.000000 0.000000\n0.000000 7.056073 0.000000\n0.000000 1.362031 7.426407\nSr Cu H C O\n2 2 8 8 16\ndirect\n0.137643 0.250000 0.000000 Sr\n0.862357 0.750000 0.000000 Sr\n0.402457 0.250000 0.500000 Cu\n0.597543 0.750000 0.500000 Cu\n0.161661 0.571381 0.428032 H\n0.161661 0.928619 0.571968 H\n0.838339 0.428619 0.571968 H\n0.838339 0.071381 0.428032 H\n0.559499 0.240927 0.163553 H\n0.559499 0.259073 0.836447 H\n0.440501 0.759073 0.836447 H\n0.440501 0.740927 0.163553 H\n0.151689 0.486197 0.318883 C\n0.151689 0.013803 0.681117 C\n0.848311 0.513803 0.681117 C\n0.848311 0.986197 0.318883 C\n0.600333 0.375572 0.203522 C\n0.600333 0.124428 0.796478 C\n0.399667 0.624428 0.796478 C\n0.399667 0.875572 0.203522 C\n0.243817 0.345720 0.319665 O\n0.243817 0.154280 0.680335 O\n0.756183 0.654280 0.680335 O\n0.756183 0.845720 0.319665 O\n0.051549 0.528001 0.199349 O\n0.051549 0.971999 0.800651 O\n0.948451 0.471999 0.800651 O\n0.948451 0.028001 0.199349 O\n0.315019 0.984998 0.098863 O\n0.315019 0.515002 0.901137 O\n0.684981 0.015002 0.901137 O\n0.684981 0.484998 0.098863 O\n0.557101 0.408698 0.357750 O\n0.557101 0.091302 0.642250 O\n0.442899 0.591302 0.642250 O\n0.442899 0.908698 0.357750 O\n",
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"formula_full": "Sr2 Cu2 H8 C8 O16",
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},
{
"id": "mp-757921",
"created_at": "2022-09-04T14:39:29.942890Z",
"structure_string": "Li8 Co4 Si6 O20\n1.0\n2.705581 4.629281 0.000000\n-2.705581 4.629281 0.000000\n0.000000 2.578428 16.888597\nLi Co Si O\n8 4 6 20\ndirect\n0.827170 0.684212 0.948362 Li\n0.578693 0.785946 0.771469 Li\n0.684212 0.827170 0.448362 Li\n0.785946 0.578693 0.271469 Li\n0.214054 0.421307 0.728531 Li\n0.315788 0.172830 0.551638 Li\n0.421307 0.214054 0.228531 Li\n0.172830 0.315788 0.051638 Li\n0.187779 0.018985 0.913402 Co\n0.018985 0.187779 0.413402 Co\n0.981015 0.812221 0.586598 Co\n0.812221 0.981015 0.086598 Co\n0.662178 0.467304 0.597609 Si\n0.881496 0.118504 0.750000 Si\n0.532696 0.337822 0.902391 Si\n0.467304 0.662178 0.097609 Si\n0.118504 0.881496 0.250000 Si\n0.337822 0.532696 0.402391 Si\n0.917591 0.841485 0.711121 O\n0.841485 0.917591 0.211121 O\n0.631556 0.779450 0.564720 O\n0.548561 0.638685 0.892805 O\n0.777130 0.413805 0.688559 O\n0.792498 0.075618 0.951640 O\n0.924382 0.207502 0.548360 O\n0.779450 0.631556 0.064720 O\n0.638685 0.548561 0.392805 O\n0.586195 0.222870 0.811441 O\n0.413805 0.777130 0.188559 O\n0.361315 0.451439 0.607195 O\n0.220550 0.368444 0.935280 O\n0.075618 0.792498 0.451640 O\n0.207502 0.924382 0.048360 O\n0.222870 0.586195 0.311441 O\n0.451439 0.361315 0.107195 O\n0.368444 0.220550 0.435280 O\n0.158515 0.082409 0.788879 O\n0.082409 0.158515 0.288879 O\n",
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"formula_full": "Li8 Co4 Si6 O20",
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{
"id": "mp-1185568",
"created_at": "2022-09-04T14:39:36.060041Z",
"structure_string": "Mg149 Pt1\n1.0\n13.798992 -7.966855 -0.000000\n0.000000 15.933710 0.000000\n0.000000 0.000000 15.644065\nMg Pt\n149 1\ndirect\n0.601796 0.000152 -0.000000 Mg\n0.398358 0.000152 -0.000000 Mg\n0.191691 0.002016 -0.000000 Mg\n0.810326 0.002016 -0.000000 Mg\n0.191691 0.189674 -0.000000 Mg\n0.997984 0.189675 -0.000000 Mg\n0.801144 0.198855 -0.000000 Mg\n0.397712 0.198856 -0.000000 Mg\n0.599796 0.199593 0.000000 Mg\n0.198262 0.396524 -0.000000 Mg\n0.999848 0.398204 0.000000 Mg\n0.398358 0.398205 0.000000 Mg\n0.800407 0.400204 -0.000000 Mg\n0.599796 0.400204 0.000000 Mg\n0.400189 0.599811 0.000000 Mg\n0.199622 0.599811 0.000000 Mg\n0.999848 0.601642 0.000000 Mg\n0.601796 0.601642 -0.000000 Mg\n0.801144 0.602288 -0.000000 Mg\n0.400189 0.800379 0.000000 Mg\n0.603476 0.801739 -0.000000 Mg\n0.198262 0.801739 -0.000000 Mg\n0.997984 0.808309 -0.000000 Mg\n0.810326 0.808309 -0.000000 Mg\n0.063566 0.127132 0.158429 Mg\n0.872867 0.936434 0.158429 Mg\n0.063566 0.936435 0.158429 Mg\n0.264830 0.330647 0.165365 Mg\n0.065817 0.330647 0.165365 Mg\n0.669353 0.735170 0.165365 Mg\n0.065817 0.735170 0.165365 Mg\n0.669353 0.934183 0.165365 Mg\n0.264830 0.934183 0.165365 Mg\n0.066581 0.533291 0.166073 Mg\n0.466709 0.533291 0.166073 Mg\n0.466709 0.933419 0.166073 Mg\n0.266212 0.532423 0.166056 Mg\n0.266212 0.733788 0.166056 Mg\n0.467577 0.733788 0.166056 Mg\n0.467176 0.133599 0.166608 Mg\n0.666424 0.133599 0.166608 Mg\n0.866400 0.333576 0.166608 Mg\n0.467176 0.333576 0.166608 Mg\n0.866400 0.532823 0.166608 Mg\n0.666424 0.532824 0.166608 Mg\n0.666667 0.333333 0.166712 Mg\n0.865726 0.134275 0.167486 Mg\n0.268549 0.134275 0.167486 Mg\n0.865726 0.731451 0.167486 Mg\n0.000000 0.000000 0.331026 Mg\n0.000364 0.199106 0.331750 Mg\n0.198741 0.199107 0.331750 Mg\n0.000364 0.801258 0.331750 Mg\n0.800894 0.801258 0.331750 Mg\n0.800894 0.999636 0.331750 Mg\n0.198741 0.999636 0.331750 Mg\n0.600381 0.999809 0.332723 Mg\n0.399429 0.999809 0.332723 Mg\n0.000190 0.399619 0.332723 Mg\n0.399429 0.399619 0.332723 Mg\n0.000190 0.600572 0.332723 Mg\n0.600381 0.600572 0.332723 Mg\n0.199853 0.399704 0.332792 Mg\n0.199853 0.800148 0.332792 Mg\n0.600296 0.800148 0.332792 Mg\n0.200024 0.600012 0.333108 Mg\n0.399989 0.600012 0.333108 Mg\n0.399989 0.799976 0.333108 Mg\n0.599881 0.199761 0.333407 Mg\n0.599881 0.400119 0.333407 Mg\n0.800239 0.400119 0.333407 Mg\n0.399831 0.199916 0.333599 Mg\n0.800084 0.199916 0.333599 Mg\n0.800084 0.600168 0.333599 Mg\n0.066518 0.133037 0.500000 Mg\n0.866918 0.133081 0.500000 Mg\n0.266162 0.133082 0.500000 Mg\n0.466669 0.133212 0.500000 Mg\n0.666543 0.133212 0.500000 Mg\n0.266427 0.332793 0.500000 Mg\n0.066365 0.332793 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466669 0.333457 0.500000 Mg\n0.866788 0.333458 0.500000 Mg\n0.266491 0.532982 0.500000 Mg\n0.466748 0.533252 0.500000 Mg\n0.066503 0.533252 0.500000 Mg\n0.666543 0.533330 0.500000 Mg\n0.866788 0.533330 0.500000 Mg\n0.266491 0.733509 0.500000 Mg\n0.467018 0.733509 0.500000 Mg\n0.066365 0.733573 0.500000 Mg\n0.667207 0.733573 0.500000 Mg\n0.866918 0.733838 0.500000 Mg\n0.466748 0.933497 0.500000 Mg\n0.066518 0.933482 0.500000 Mg\n0.866963 0.933482 0.500000 Mg\n0.266427 0.933635 0.500000 Mg\n0.667207 0.933635 0.500000 Mg\n0.399831 0.199916 0.666401 Mg\n0.800084 0.199916 0.666401 Mg\n0.800084 0.600168 0.666401 Mg\n0.599881 0.199761 0.666592 Mg\n0.599881 0.400119 0.666592 Mg\n0.800239 0.400119 0.666592 Mg\n0.200024 0.600012 0.666891 Mg\n0.399989 0.600012 0.666891 Mg\n0.399989 0.799976 0.666891 Mg\n0.199853 0.399704 0.667207 Mg\n0.199853 0.800148 0.667207 Mg\n0.600296 0.800148 0.667207 Mg\n0.600381 0.999809 0.667277 Mg\n0.399429 0.999809 0.667277 Mg\n0.000190 0.399619 0.667277 Mg\n0.399429 0.399619 0.667277 Mg\n0.000190 0.600572 0.667277 Mg\n0.600381 0.600572 0.667277 Mg\n0.000364 0.199106 0.668250 Mg\n0.198741 0.199107 0.668250 Mg\n0.000364 0.801258 0.668250 Mg\n0.800894 0.801258 0.668250 Mg\n0.800894 0.999636 0.668250 Mg\n0.198741 0.999636 0.668250 Mg\n0.000000 0.000000 0.668974 Mg\n0.865726 0.134275 0.832514 Mg\n0.268549 0.134275 0.832514 Mg\n0.865726 0.731451 0.832514 Mg\n0.666667 0.333333 0.833289 Mg\n0.467176 0.133599 0.833392 Mg\n0.666424 0.133599 0.833392 Mg\n0.866400 0.333576 0.833392 Mg\n0.467176 0.333576 0.833392 Mg\n0.866400 0.532823 0.833392 Mg\n0.666424 0.532824 0.833392 Mg\n0.266212 0.532423 0.833943 Mg\n0.266212 0.733788 0.833943 Mg\n0.467577 0.733788 0.833943 Mg\n0.066581 0.533291 0.833926 Mg\n0.466709 0.533291 0.833926 Mg\n0.466709 0.933419 0.833926 Mg\n0.264830 0.330647 0.834634 Mg\n0.065817 0.330647 0.834634 Mg\n0.669353 0.735170 0.834634 Mg\n0.065817 0.735170 0.834634 Mg\n0.669353 0.934183 0.834634 Mg\n0.264830 0.934183 0.834634 Mg\n0.063566 0.127132 0.841571 Mg\n0.872867 0.936434 0.841571 Mg\n0.063566 0.936435 0.841571 Mg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 1.8424842369542345,
"density_atomic": 0.04360912530805097,
"volume": 3439.6470679109793,
"volume_molar": 13.8093592051208,
"formula_full": "Mg149 Pt1",
"formula_reduced": "Mg149Pt",
"formula_anonymous": "AB149",
"energy": -250.04023832,
"energy_per_atom": -1.6669349221333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.04023832,
"band_gap": 0.0171000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.340000Z",
"spacegroup": 187
},
{
"id": "mp-1028024",
"created_at": "2022-09-04T14:39:22.238314Z",
"structure_string": "Y1 Mg14 Cd1\n1.0\n6.467574 -0.000000 -0.000000\n-3.233787 5.601083 -0.000000\n-0.000000 -0.000000 10.430512\nY Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.178071 0.839035 0.125000 Mg\n0.163954 0.831976 0.625000 Mg\n0.660965 0.321929 0.125000 Mg\n0.668024 0.336046 0.625000 Mg\n0.660965 0.839035 0.125000 Mg\n0.668024 0.831976 0.625000 Mg\n0.333320 0.166680 0.381102 Mg\n0.333320 0.166680 0.868898 Mg\n0.333320 0.666641 0.381102 Mg\n0.333320 0.666641 0.868898 Mg\n0.833359 0.166680 0.381102 Mg\n0.833359 0.166680 0.868898 Mg\n0.833333 0.666667 0.371122 Mg\n0.833333 0.666667 0.878878 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Y",
"density": 2.380116233863671,
"density_atomic": 0.042344883345499025,
"volume": 377.8496653173728,
"volume_molar": 14.221649191625682,
"formula_full": "Y1 Mg14 Cd1",
"formula_reduced": "YMg14Cd",
"formula_anonymous": "ABC14",
"energy": -30.11531474,
"energy_per_atom": -1.88220717125,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.339000Z",
"spacegroup": 187
},
{
"id": "mp-1374028",
"created_at": "2022-09-04T14:39:12.348854Z",
"structure_string": "Zn4 Mo2 W2 O12\n1.0\n5.381393 0.000000 0.026899\n0.000000 5.376091 0.000000\n0.064477 0.000000 7.902683\nZn Mo W O\n4 2 2 12\ndirect\n0.015630 0.023190 0.250093 Zn\n0.484370 0.523191 0.249907 Zn\n0.984371 0.976811 0.749907 Zn\n0.515629 0.476810 0.750093 Zn\n0.500000 0.000000 0.000000 Mo\n0.000001 0.499999 0.500000 Mo\n0.500000 0.000000 0.499999 W\n0.000000 0.499999 0.000000 W\n0.655842 0.321387 0.427679 O\n0.844158 0.821388 0.072321 O\n0.344157 0.678613 0.572321 O\n0.155843 0.178612 0.927679 O\n0.180149 0.156887 0.564200 O\n0.319851 0.656886 0.935800 O\n0.819852 0.843113 0.435800 O\n0.680148 0.343114 0.064200 O\n0.118782 0.399423 0.240773 O\n0.381219 0.899424 0.259226 O\n0.618782 0.100576 0.740774 O\n0.881219 0.600577 0.759227 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Mo",
"W",
"O"
],
"chemical_system": "Mo-O-W-Zn",
"density": 7.359042438822102,
"density_atomic": 0.08748061455222454,
"volume": 228.62207933004765,
"volume_molar": 6.883971712847167,
"formula_full": "Zn4 Mo2 W2 O12",
"formula_reduced": "Zn2MoWO6",
"formula_anonymous": "ABC2D6",
"energy": -149.63013251,
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"updated_at": "2021-11-28T01:34:34.338000Z",
"spacegroup": 14
},
{
"id": "mp-780327",
"created_at": "2022-09-04T14:39:44.236680Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n-5.296840 0.000000 0.000000\n2.221907 5.353843 0.000000\n-0.204081 -1.125330 -13.071610\nLi Mn B O\n2 6 6 18\ndirect\n0.647798 0.624788 0.795102 Li\n0.352202 0.375212 0.204898 Li\n0.562769 0.354921 0.583455 Mn\n0.202214 0.686071 0.930089 Mn\n0.842039 0.997315 0.257816 Mn\n0.437231 0.645079 0.416545 Mn\n0.157961 0.002685 0.742184 Mn\n0.797786 0.313929 0.069911 Mn\n0.389332 0.112419 0.365911 B\n0.081691 0.460467 0.703949 B\n0.734487 0.782883 0.023142 B\n0.610668 0.887581 0.634089 B\n0.265513 0.217117 0.976858 B\n0.918309 0.539533 0.296051 B\n0.570551 0.993292 0.382133 O\n0.303671 0.387637 0.714180 O\n0.929335 0.397133 0.616408 O\n0.581271 0.714121 0.935415 O\n0.384203 0.295369 0.442783 O\n0.032540 0.614678 0.783440 O\n0.730835 0.967617 0.096601 O\n0.920472 0.670213 0.041040 O\n0.070665 0.602867 0.383592 O\n0.250136 0.074166 0.277139 O\n0.429449 0.006708 0.617867 O\n0.615797 0.704631 0.557217 O\n0.269165 0.032383 0.903399 O\n0.967460 0.385322 0.216560 O\n0.749864 0.925834 0.722861 O\n0.418729 0.285879 0.064585 O\n0.079528 0.329787 0.958960 O\n0.696329 0.612363 0.285820 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.119426502489846,
"density_atomic": 0.08632536243342567,
"volume": 370.69059541659584,
"volume_molar": 6.9760967000217216,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.571322,
"energy_per_atom": -8.2678538125,
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"energy_uncorrected": -242.197322,
"band_gap": 0.0256,
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"total_magnetization": 26.0002142,
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"updated_at": "2021-11-28T01:34:34.333000Z",
"spacegroup": 2
}
]
}