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"results": [
{
"id": "mp-568752",
"created_at": "2022-09-04T14:40:19.111580Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.307079 3.935745 0.000000\n-2.307079 3.935745 0.000000\n0.000000 2.702858 11.358914\nCa Si Br\n3 1 2\ndirect\n0.023567 0.023567 0.444009 Ca\n0.590760 0.590760 0.857195 Ca\n0.844664 0.844664 0.078907 Ca\n0.217105 0.217105 0.969216 Si\n0.645666 0.645666 0.572587 Br\n0.399241 0.399241 0.321087 Br\n",
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"elements": [
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],
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"density": 2.480409192427467,
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"volume": 206.27957387267,
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{
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"structure_string": "Al4 C28 I4 N4\n1.0\n-4.592785 5.474207 7.817298\n4.592785 -5.474207 7.817298\n4.592785 5.474207 -7.817298\nAl C I N\n4 28 4 4\ndirect\n0.089141 0.104961 0.285850 Al\n0.910859 0.196709 0.015820 Al\n0.180889 0.696709 0.785850 Al\n0.819111 0.604961 0.515820 Al\n0.157250 0.899897 0.210292 C\n0.842750 0.053042 0.742647 C\n0.310396 0.553042 0.710292 C\n0.689604 0.399897 0.242647 C\n0.184909 0.231177 0.260253 C\n0.815091 0.075344 0.046268 C\n0.029077 0.575344 0.760253 C\n0.970923 0.731177 0.546268 C\n0.189267 0.010131 0.404293 C\n0.810733 0.215026 0.820864 C\n0.394162 0.715026 0.904293 C\n0.605838 0.510131 0.320864 C\n0.786842 0.071715 0.373330 C\n0.213158 0.586488 0.284873 C\n0.301615 0.086488 0.873330 C\n0.698385 0.571715 0.784873 C\n0.795300 0.108697 0.641456 C\n0.204700 0.846156 0.313397 C\n0.532759 0.346156 0.141456 C\n0.467241 0.608697 0.813397 C\n0.764486 0.077529 0.485177 C\n0.235514 0.720690 0.313043 C\n0.407647 0.220690 0.985177 C\n0.592353 0.577529 0.813043 C\n0.874084 0.090421 0.204134 C\n0.125916 0.330050 0.216337 C\n0.113713 0.830050 0.704134 C\n0.886287 0.590421 0.716337 C\n0.409448 0.231368 0.352051 I\n0.590552 0.942603 0.821919 I\n0.120684 0.442603 0.852051 I\n0.879316 0.731368 0.321919 I\n0.793548 0.060155 0.253788 N\n0.206452 0.460240 0.266607 N\n0.193633 0.960240 0.753788 N\n0.806367 0.560155 0.766607 N\n",
"nsites": 40,
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"elements": [
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"I",
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],
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"density": 2.1288242692405808,
"density_atomic": 0.05087987094187654,
"volume": 786.1655161369151,
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"formula_full": "Al4 C28 I4 N4",
"formula_reduced": "AlC7IN",
"formula_anonymous": "ABCD7",
"energy": -276.01199276,
"energy_per_atom": -6.900299819,
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"updated_at": "2021-11-28T01:34:52.621000Z",
"spacegroup": 45
},
{
"id": "mp-1179023",
"created_at": "2022-09-04T14:40:19.093396Z",
"structure_string": "Sr4 Zn4 Sb8\n1.0\n4.443727 0.000000 0.000000\n0.000000 4.485827 0.000000\n0.000000 0.000000 23.049712\nSr Zn Sb\n4 4 8\ndirect\n0.250000 0.771552 0.615823 Sr\n0.750000 0.228448 0.384177 Sr\n0.750000 0.271552 0.884177 Sr\n0.250000 0.728448 0.115823 Sr\n0.250000 0.275121 0.750001 Zn\n0.750000 0.724879 0.249999 Zn\n0.750000 0.775121 0.749999 Zn\n0.250000 0.224879 0.250001 Zn\n0.250000 0.216038 0.001078 Sb\n0.750000 0.783962 0.998922 Sb\n0.750000 0.716038 0.498922 Sb\n0.250000 0.283962 0.501078 Sb\n0.250000 0.726124 0.323529 Sb\n0.750000 0.273876 0.676471 Sb\n0.750000 0.226124 0.176471 Sb\n0.250000 0.773876 0.823529 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Sb-Sr-Zn",
"density": 5.732585668537391,
"density_atomic": 0.03482287215614825,
"volume": 459.4681314124479,
"volume_molar": 17.293636013124615,
"formula_full": "Sr4 Zn4 Sb8",
"formula_reduced": "SrZnSb2",
"formula_anonymous": "ABC2",
"energy": -55.39029953,
"energy_per_atom": -3.461893720625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:55.596000Z",
"spacegroup": 62
},
{
"id": "mp-1075025",
"created_at": "2022-09-04T14:40:19.110276Z",
"structure_string": "Mg6 Si8\n1.0\n5.352971 0.000000 0.000000\n1.309164 6.847476 0.000000\n2.315276 2.534157 6.982504\nMg Si\n6 8\ndirect\n0.055497 0.479980 0.221102 Mg\n0.541501 0.744416 0.116744 Mg\n0.323069 0.734558 0.523807 Mg\n0.056554 0.962030 0.887176 Mg\n0.911605 0.417412 0.634219 Mg\n0.697265 0.244058 0.129548 Mg\n0.891628 0.829211 0.328859 Si\n0.953357 0.597054 0.868989 Si\n0.540492 0.385611 0.447749 Si\n0.265950 0.136891 0.490548 Si\n0.211442 0.077301 0.204714 Si\n0.477480 0.193334 0.841666 Si\n0.422887 0.564886 0.880545 Si\n0.657832 0.879989 0.677723 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4039039859174167,
"density_atomic": 0.0547005172663154,
"volume": 255.9390788178379,
"volume_molar": 11.009293990183957,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.7016088,
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"updated_at": "2021-11-28T01:34:50.619000Z",
"spacegroup": 1
},
{
"id": "mp-1357486",
"created_at": "2022-09-04T14:40:19.124244Z",
"structure_string": "Re8 Ni4 O24\n1.0\n5.556258 0.000000 0.000000\n-2.418831 6.836366 0.000000\n-0.304836 -3.655905 10.427773\nRe Ni O\n8 4 24\ndirect\n0.017097 0.017328 0.242250 Re\n0.982903 0.982672 0.757750 Re\n0.351344 0.343631 0.574635 Re\n0.018415 0.493407 0.755300 Re\n0.312610 0.306096 0.093545 Re\n0.687390 0.693904 0.906455 Re\n0.981585 0.506593 0.244700 Re\n0.648656 0.656369 0.425365 Re\n0.685055 0.158642 0.426568 Ni\n0.314945 0.841358 0.573432 Ni\n0.641352 0.169192 0.910374 Ni\n0.358648 0.830808 0.089626 Ni\n0.582701 0.863392 0.961921 O\n0.390402 0.154642 0.276042 O\n0.014344 0.833000 0.423966 O\n0.924413 0.212345 0.289008 O\n0.568701 0.850882 0.469951 O\n0.431299 0.149118 0.530049 O\n0.985656 0.167000 0.576034 O\n0.609598 0.845358 0.723958 O\n0.728175 0.493253 0.610048 O\n0.350546 0.165090 0.755987 O\n0.909990 0.195260 0.802718 O\n0.241409 0.522969 0.636478 O\n0.417299 0.136608 0.038079 O\n0.780520 0.495195 0.859331 O\n0.310813 0.499499 0.904049 O\n0.941702 0.170676 0.058971 O\n0.058298 0.829324 0.941029 O\n0.689187 0.500501 0.095951 O\n0.219480 0.504805 0.140669 O\n0.090010 0.804740 0.197282 O\n0.758591 0.477031 0.363522 O\n0.649454 0.834910 0.244013 O\n0.271825 0.506747 0.389952 O\n0.075587 0.787655 0.710992 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ni-O-Re",
"density": 8.839057481820971,
"density_atomic": 0.09088730440510386,
"volume": 396.09492476023297,
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"formula_full": "Re8 Ni4 O24",
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"updated_at": "2021-11-28T01:34:55.423000Z",
"spacegroup": 2
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{
"id": "mp-1247656",
"created_at": "2022-09-04T14:40:19.130682Z",
"structure_string": "Ca4 Mn3 Al1 O11\n1.0\n0.000000 0.000000 3.782836\n7.646341 0.000000 0.000000\n0.000000 7.646341 0.000000\nCa Mn Al O\n4 3 1 11\ndirect\n0.500000 0.266569 0.266569 Ca\n0.500000 0.266569 0.733431 Ca\n0.500000 0.733431 0.266569 Ca\n0.500000 0.733431 0.733431 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.238003 0.000000 O\n0.000000 0.250460 0.500000 O\n0.000000 0.761997 0.000000 O\n0.000000 0.749540 0.500000 O\n0.000000 0.000000 0.238003 O\n0.000000 0.000000 0.761997 O\n0.000000 0.500000 0.250460 O\n0.000000 0.500000 0.749540 O\n",
"nsites": 19,
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"elements": [
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"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9649828226300436,
"density_atomic": 0.08590704157680873,
"volume": 221.16929708273412,
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"formula_full": "Ca4 Mn3 Al1 O11",
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"formula_anonymous": "AB3C4D11",
"energy": -143.02904665,
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"updated_at": "2021-11-28T01:34:55.315000Z",
"spacegroup": 123
},
{
"id": "mp-1518514",
"created_at": "2022-09-04T14:40:19.412718Z",
"structure_string": "Sr1 Ca1 Dy1 Mn1 O6\n1.0\n0.000000 -4.086074 -4.086074\n4.086074 0.000000 -4.086074\n4.086074 -4.086074 -0.000000\nSr Ca Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732486 0.267514 0.267514 O\n0.267514 0.732486 0.732486 O\n0.732486 0.267514 0.732486 O\n0.267514 0.732486 0.267514 O\n0.732486 0.732486 0.267514 O\n0.267514 0.267514 0.732486 O\n",
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"formula_full": "Sr1 Ca1 Dy1 Mn1 O6",
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{
"id": "mp-1188244",
"created_at": "2022-09-04T14:40:19.142115Z",
"structure_string": "Lu8 Re4 C8\n1.0\n4.989328 0.000000 0.000000\n0.000000 6.482753 0.000000\n0.000000 0.000000 9.677060\nLu Re C\n8 4 8\ndirect\n0.250000 0.820456 0.942961 Lu\n0.250000 0.320456 0.557039 Lu\n0.750000 0.179544 0.057039 Lu\n0.750000 0.679544 0.442961 Lu\n0.250000 0.467202 0.218729 Lu\n0.250000 0.967202 0.281271 Lu\n0.750000 0.532798 0.781271 Lu\n0.750000 0.032798 0.718729 Lu\n0.250000 0.279785 0.869442 Re\n0.250000 0.779785 0.630558 Re\n0.750000 0.720215 0.130558 Re\n0.750000 0.220215 0.369442 Re\n0.250000 0.046549 0.740525 C\n0.250000 0.546549 0.759475 C\n0.750000 0.953451 0.259475 C\n0.750000 0.453451 0.240525 C\n0.250000 0.672485 0.443677 C\n0.250000 0.172485 0.056323 C\n0.750000 0.327515 0.556323 C\n0.750000 0.827515 0.943677 C\n",
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"formula_full": "Lu8 Re4 C8",
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{
"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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],
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"density": 4.082896755612504,
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"formula_full": "Li2 Cr3 Ni1 O8",
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"energy": -106.4132455,
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{
"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,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.387677692162994,
"density_atomic": 0.06311550783258221,
"volume": 1584.396663103087,
"volume_molar": 9.541459724881088,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.28643444,
"energy_per_atom": -5.6528643444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.23643444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.549000Z",
"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,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Ni"
],
"chemical_system": "Mg-Ni-Zr",
"density": 3.0084937269418863,
"density_atomic": 0.049008235285874606,
"volume": 326.4757424271426,
"volume_molar": 12.28801797263598,
"formula_full": "Mg12 Zr2 Ni2",
"formula_reduced": "Mg6ZrNi",
"formula_anonymous": "ABC6",
"energy": -47.13314076,
"energy_per_atom": -2.9458212975,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -47.13314076,
"band_gap": 0.0,
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"total_magnetization": 0.0041472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.394000Z",
"spacegroup": 38
},
{
"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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"elements": [
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"O"
],
"chemical_system": "Cu-Li-O",
"density": 4.78665199870624,
"density_atomic": 0.09998991326488071,
"volume": 30.00302632579325,
"volume_molar": 6.022748258663753,
"formula_full": "Li1 Cu1 O1",
"formula_reduced": "LiCuO",
"formula_anonymous": "ABC",
"energy": -14.051549259999998,
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"updated_at": "2021-11-28T01:34:54.646000Z",
"spacegroup": 216
}
]
}