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{
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"results": [
{
"id": "mp-729018",
"created_at": "2022-09-04T14:40:19.144805Z",
"structure_string": "V4 Cu2 H12 N4 O12\n1.0\n5.713789 0.000000 0.000000\n0.000000 5.645539 0.000000\n0.000000 0.274087 11.601254\nV Cu H N O\n4 2 12 4 12\ndirect\n0.050350 0.996989 0.500615 V\n0.949650 0.996989 0.000615 V\n0.048283 0.531025 0.322502 V\n0.951717 0.531025 0.822501 V\n0.501059 0.761339 0.160520 Cu\n0.498941 0.761339 0.660520 Cu\n0.664734 0.152405 0.239874 H\n0.335266 0.152405 0.739874 H\n0.638673 0.945130 0.342550 H\n0.361327 0.945130 0.842550 H\n0.403780 0.093611 0.296297 H\n0.596220 0.093611 0.796297 H\n0.506647 0.557393 0.467633 H\n0.493353 0.557393 0.967633 H\n0.734030 0.464713 0.544592 H\n0.265970 0.464713 0.044592 H\n0.473699 0.347527 0.567793 H\n0.526301 0.347527 0.067793 H\n0.558606 0.019596 0.271436 N\n0.441394 0.019596 0.771436 N\n0.559163 0.503136 0.548610 N\n0.440837 0.503136 0.048610 N\n0.930688 0.760062 0.414080 O\n0.069312 0.760062 0.914080 O\n0.336940 0.945445 0.537845 O\n0.663060 0.945445 0.037845 O\n0.883295 0.025544 0.615391 O\n0.116705 0.025544 0.115391 O\n0.334509 0.588189 0.286790 O\n0.665491 0.588189 0.786790 O\n0.030951 0.259947 0.408557 O\n0.969049 0.259947 0.908557 O\n0.879527 0.515361 0.206973 O\n0.120473 0.515361 0.706973 O\n",
"nsites": 34,
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"volume_molar": 6.628366768379148,
"formula_full": "V4 Cu2 H12 N4 O12",
"formula_reduced": "V2CuH6(NO3)2",
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"energy": -222.69801491,
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"updated_at": "2021-11-28T01:34:52.849000Z",
"spacegroup": 7
},
{
"id": "mp-771776",
"created_at": "2022-09-04T14:40:19.147640Z",
"structure_string": "Li2 Cr3 Ni1 O8\n1.0\n5.151561 -2.933317 0.000000\n5.151561 2.933317 0.000000\n3.481320 0.000000 4.798264\nLi Cr Ni O\n2 3 1 8\ndirect\n0.125069 0.125069 0.125069 Li\n0.874931 0.874931 0.874931 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Ni\n0.260308 0.260308 0.260308 O\n0.254279 0.706824 0.254279 O\n0.254279 0.254279 0.706824 O\n0.706824 0.254279 0.254279 O\n0.293176 0.745721 0.745721 O\n0.745721 0.745721 0.293176 O\n0.745721 0.293176 0.745721 O\n0.739692 0.739692 0.739692 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.082896755612504,
"density_atomic": 0.09654194740638913,
"volume": 145.01468404265358,
"volume_molar": 6.237848854084184,
"formula_full": "Li2 Cr3 Ni1 O8",
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"formula_anonymous": "AB2C3D8",
"energy": -106.4132455,
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"updated_at": "2021-11-28T01:34:50.054000Z",
"spacegroup": 166
},
{
"id": "mp-1209079",
"created_at": "2022-09-04T14:40:19.150301Z",
"structure_string": "Sc8 Si4 O20\n1.0\n0.000000 -6.483771 0.000000\n5.917301 -3.241886 -3.610457\n5.891956 -3.241886 6.301546\nSc Si O\n8 4 20\ndirect\n0.704095 0.602211 0.476095 Sc\n0.295905 0.397789 0.523905 Sc\n0.782402 0.897789 0.023905 Sc\n0.217598 0.102211 0.976095 Sc\n0.518226 0.562111 0.158385 Sc\n0.481774 0.437889 0.841615 Sc\n0.238723 0.937889 0.341615 Sc\n0.761277 0.062111 0.658385 Sc\n0.721286 0.058013 0.307929 Si\n0.278714 0.941987 0.692071 Si\n0.087228 0.441987 0.192071 Si\n0.912772 0.558013 0.807929 Si\n0.580012 0.908682 0.337509 O\n0.419988 0.091318 0.662491 O\n0.826203 0.591318 0.162491 O\n0.173797 0.408682 0.837509 O\n0.416534 0.862244 0.102410 O\n0.583466 0.137756 0.897590 O\n0.381189 0.637756 0.397590 O\n0.618811 0.362244 0.602410 O\n0.545299 0.284363 0.318093 O\n0.454701 0.715637 0.681907 O\n0.147755 0.215637 0.181907 O\n0.852245 0.784363 0.818093 O\n0.283339 0.531280 0.061125 O\n0.716661 0.468720 0.938875 O\n0.875743 0.968720 0.438875 O\n0.124257 0.031280 0.561125 O\n0.898237 0.035222 0.132251 O\n0.101763 0.964778 0.867749 O\n0.065710 0.464778 0.367749 O\n0.934290 0.535222 0.632251 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "O-Sc-Si",
"density": 3.4635955548549884,
"density_atomic": 0.08427821385124236,
"volume": 379.69480530855225,
"volume_molar": 7.145548635652803,
"formula_full": "Sc8 Si4 O20",
"formula_reduced": "Sc2SiO5",
"formula_anonymous": "AB2C5",
"energy": -289.81894773,
"energy_per_atom": -9.0568421165625,
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"updated_at": "2021-11-28T01:34:55.328000Z",
"spacegroup": 15
},
{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
"nsites": 100,
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],
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"volume": 1584.396663103087,
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"formula_full": "Ga50 N50",
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"energy": -565.28643444,
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"spacegroup": 1
},
{
"id": "mp-1022471",
"created_at": "2022-09-04T14:40:19.157401Z",
"structure_string": "Mg12 Zr2 Ni2\n1.0\n4.839609 0.000000 0.000000\n0.000000 6.086549 0.000000\n0.000000 0.000000 11.083311\nMg Zr Ni\n12 2 2\ndirect\n0.000000 0.255432 0.074403 Mg\n0.000000 0.744568 0.074403 Mg\n0.000000 0.000000 0.333110 Mg\n0.500000 0.744826 0.420591 Mg\n0.500000 0.255174 0.420591 Mg\n0.500000 0.000000 0.174179 Mg\n0.000000 0.755432 0.574403 Mg\n0.000000 0.244568 0.574403 Mg\n0.000000 0.500000 0.833110 Mg\n0.500000 0.244826 0.920591 Mg\n0.500000 0.755174 0.920591 Mg\n0.500000 0.500000 0.674179 Mg\n0.000000 0.500000 0.309870 Zr\n0.000000 0.000000 0.809870 Zr\n0.500000 0.500000 0.192852 Ni\n0.500000 0.000000 0.692852 Ni\n",
"nsites": 16,
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"volume": 326.4757424271426,
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{
"id": "mp-1009014",
"created_at": "2022-09-04T14:40:19.158704Z",
"structure_string": "Li1 Cu1 O1\n1.0\n0.000000 2.466295 2.466295\n2.466295 0.000000 2.466295\n2.466295 2.466295 0.000000\nLi Cu O\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 O\n",
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{
"id": "mp-1191586",
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"structure_string": "Zn2 B4 H16\n1.0\n-3.508591 3.508591 6.102128\n3.508591 -3.508591 6.102128\n3.508591 3.508591 -6.102128\nZn B H\n2 4 16\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.814873 0.125000 0.189873 B\n0.935127 0.625000 0.810127 B\n0.375000 0.064873 0.189873 B\n0.875000 0.185127 0.810127 B\n0.905011 0.703790 0.698888 H\n0.004902 0.206124 0.301112 H\n0.844989 0.043876 0.298779 H\n0.745098 0.546210 0.701221 H\n0.793876 0.995098 0.698888 H\n0.296210 0.094989 0.301112 H\n0.453790 0.254902 0.298779 H\n0.956124 0.155011 0.701221 H\n0.023665 0.750051 0.050523 H\n0.699529 0.973142 0.949477 H\n0.726335 0.276858 0.226386 H\n0.050471 0.499949 0.773614 H\n0.026858 0.300471 0.050523 H\n0.249949 0.976335 0.949477 H\n0.500051 0.949529 0.226386 H\n0.723142 0.273665 0.773614 H\n",
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{
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"structure_string": "Pr2 I2 O2\n1.0\n4.124515 0.000000 0.000000\n0.000000 4.124515 0.000000\n0.000000 0.000000 9.890152\nPr I O\n2 2 2\ndirect\n0.000000 0.500000 0.880564 Pr\n0.500000 0.000000 0.119436 Pr\n0.500000 0.000000 0.686109 I\n0.000000 0.500000 0.313891 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1206126",
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"structure_string": "Nd1 P2 Pd2\n1.0\n-2.082482 2.082482 5.000074\n2.082482 -2.082482 5.000074\n2.082482 2.082482 -5.000074\nNd P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.387250 0.387250 0.000000 P\n0.612750 0.612750 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"updated_at": "2021-11-28T01:34:50.359000Z",
"spacegroup": 139
},
{
"id": "mp-707342",
"created_at": "2022-09-04T14:40:19.167914Z",
"structure_string": "Zn2 H36 Ru4 Br14 N12\n1.0\n10.495229 0.000000 0.000000\n0.000000 9.250109 0.000000\n0.000000 1.105379 10.344231\nZn H Ru Br N\n2 36 4 14 12\ndirect\n0.250000 0.262554 0.506813 Zn\n0.750000 0.737446 0.493187 Zn\n0.869875 0.580597 0.144046 H\n0.369875 0.419403 0.855954 H\n0.130125 0.419403 0.855954 H\n0.630125 0.580597 0.144046 H\n0.980078 0.452843 0.141580 H\n0.480078 0.547157 0.858420 H\n0.019922 0.547157 0.858420 H\n0.519922 0.452843 0.141580 H\n0.894000 0.464271 0.273440 H\n0.394000 0.535729 0.726560 H\n0.106000 0.535729 0.726560 H\n0.606000 0.464271 0.273440 H\n0.829975 0.196281 0.340621 H\n0.329975 0.803719 0.659379 H\n0.170025 0.803719 0.659379 H\n0.670025 0.196281 0.340621 H\n0.750000 0.084196 0.258738 H\n0.250000 0.915804 0.741262 H\n0.750000 0.931830 0.778207 H\n0.250000 0.068170 0.221793 H\n0.828902 0.920366 0.915830 H\n0.328902 0.079634 0.084170 H\n0.171098 0.079634 0.084170 H\n0.671098 0.920366 0.915830 H\n0.910541 0.096560 0.695194 H\n0.410541 0.903440 0.304806 H\n0.089459 0.903440 0.304806 H\n0.589459 0.096560 0.695194 H\n0.972451 0.246913 0.736051 H\n0.472451 0.753087 0.263949 H\n0.027549 0.753087 0.263949 H\n0.527549 0.246913 0.736051 H\n0.853620 0.256365 0.633478 H\n0.353620 0.743635 0.366522 H\n0.146380 0.743635 0.366522 H\n0.646380 0.256365 0.633478 H\n0.750000 0.332652 0.108864 Ru\n0.250000 0.667348 0.891136 Ru\n0.750000 0.194287 0.867295 Ru\n0.250000 0.805713 0.132705 Ru\n0.750000 0.473242 0.882110 Br\n0.250000 0.526758 0.117890 Br\n0.570219 0.177011 0.035205 Br\n0.070219 0.822989 0.964795 Br\n0.429781 0.822989 0.964795 Br\n0.929781 0.177011 0.035205 Br\n0.250000 0.528925 0.507130 Br\n0.750000 0.471075 0.492870 Br\n0.250000 0.186517 0.742967 Br\n0.750000 0.813483 0.257033 Br\n0.067468 0.174263 0.395863 Br\n0.567468 0.825737 0.604137 Br\n0.932532 0.825737 0.604137 Br\n0.432532 0.174263 0.395863 Br\n0.890433 0.473447 0.174146 N\n0.390433 0.526553 0.825854 N\n0.109567 0.526553 0.825854 N\n0.609567 0.473447 0.174146 N\n0.750000 0.189150 0.284496 N\n0.250000 0.810850 0.715504 N\n0.750000 0.965871 0.869320 N\n0.250000 0.034129 0.130680 N\n0.886983 0.199346 0.716925 N\n0.386983 0.800654 0.283075 N\n0.113017 0.800654 0.283075 N\n0.613017 0.199346 0.716925 N\n",
"nsites": 68,
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"elements": [
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"H",
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"Br",
"N"
],
"chemical_system": "Br-H-N-Ru-Zn",
"density": 3.0724578361950736,
"density_atomic": 0.06771298089452826,
"volume": 1004.2387604515419,
"volume_molar": 8.893628194245744,
"formula_full": "Zn2 H36 Ru4 Br14 N12",
"formula_reduced": "ZnH18Ru2Br7N6",
"formula_anonymous": "AB2C6D7E18",
"energy": -328.62723454,
"energy_per_atom": -4.832753449117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.81923454,
"band_gap": 1.5730999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0029852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.984000Z",
"spacegroup": 11
},
{
"id": "mp-1190291",
"created_at": "2022-09-04T14:40:19.189106Z",
"structure_string": "Tm2 Co8 B8\n1.0\n4.999848 0.000000 0.000000\n0.000000 4.999848 0.000000\n0.000000 0.000000 6.958329\nTm Co B\n2 8 8\ndirect\n0.750000 0.250000 0.250000 Tm\n0.250000 0.750000 0.750000 Tm\n0.003389 0.750000 0.111994 Co\n0.496611 0.750000 0.111994 Co\n0.750000 0.003389 0.611994 Co\n0.750000 0.496611 0.611994 Co\n0.996611 0.250000 0.888006 Co\n0.503389 0.250000 0.888006 Co\n0.250000 0.996611 0.388006 Co\n0.250000 0.503389 0.388006 Co\n0.575074 0.750000 0.407475 B\n0.924926 0.750000 0.407475 B\n0.750000 0.575074 0.907475 B\n0.750000 0.924926 0.907475 B\n0.424926 0.250000 0.592525 B\n0.075074 0.250000 0.592525 B\n0.250000 0.424926 0.092525 B\n0.250000 0.075074 0.092525 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tm",
"Co",
"B"
],
"chemical_system": "B-Co-Tm",
"density": 8.551695911561023,
"density_atomic": 0.10347940978304798,
"volume": 173.94764850068523,
"volume_molar": 5.819651245234052,
"formula_full": "Tm2 Co8 B8",
"formula_reduced": "Tm(CoB)4",
"formula_anonymous": "AB4C4",
"energy": -128.66751505,
"energy_per_atom": -7.148195280555555,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -128.66751505,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0245619,
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"updated_at": "2021-11-28T01:34:59.778000Z",
"spacegroup": 137
},
{
"id": "mp-1288012",
"created_at": "2022-09-04T14:40:19.193413Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n-1.543524 2.467892 2.910836\n-0.588601 -7.234393 2.910728\n5.213640 -0.169704 -0.002465\nLi Mn Cr O\n4 2 2 8\ndirect\n0.625517 0.875161 0.375875 Li\n0.124114 0.374936 0.873318 Li\n0.252104 0.751057 0.753138 Li\n0.747340 0.250047 0.244658 Li\n0.001552 0.998498 0.004636 Mn\n0.499109 0.502331 0.495847 Mn\n0.873881 0.625296 0.122472 Cr\n0.375827 0.124841 0.626805 Cr\n0.249341 0.230466 0.268244 O\n0.768177 0.752058 0.784304 O\n0.492354 0.008832 0.975876 O\n0.990514 0.508551 0.472465 O\n0.116935 0.883160 0.350691 O\n0.616068 0.382410 0.849696 O\n0.885795 0.113914 0.657681 O\n0.381370 0.618441 0.144294 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.18282985221099,
"density_atomic": 0.10903773484531493,
"volume": 146.73819134906103,
"volume_molar": 5.522987769824125,
"formula_full": "Li4 Mn2 Cr2 O8",
"formula_reduced": "Li2MnCrO4",
"formula_anonymous": "ABC2D4",
"energy": -120.88950196,
"energy_per_atom": -7.5555938725,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0000647,
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"updated_at": "2021-11-28T01:34:50.436000Z",
"spacegroup": 8
}
]
}