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{
"id": "mp-15742",
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"structure_string": "Nd4 Cu2 O8\n1.0\n2.624724 -6.397664 0.000000\n2.624724 6.397664 0.000000\n0.000000 0.000000 5.596734\nNd Cu O\n4 2 8\ndirect\n0.361166 0.638834 0.018371 Nd\n0.638834 0.361166 0.981629 Nd\n0.138834 0.861166 0.518371 Nd\n0.861166 0.138834 0.481629 Nd\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.267034 0.232966 0.250000 O\n0.232966 0.267034 0.750000 O\n0.732966 0.767034 0.750000 O\n0.767034 0.732966 0.250000 O\n0.186819 0.813181 0.925717 O\n0.813181 0.186819 0.074283 O\n0.686819 0.313181 0.574283 O\n0.313181 0.686819 0.425717 O\n",
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"formula_full": "Nd4 Cu2 O8",
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"spacegroup": 64
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{
"id": "mp-1096236",
"created_at": "2022-09-04T14:41:22.901171Z",
"structure_string": "Ba2 Ga1 Hg1\n1.0\n-6.824689 6.919959 9.552362\n6.824689 -6.919959 9.552362\n6.824689 6.919959 -9.552362\nBa Ga Hg\n2 1 1\ndirect\n0.231248 0.000000 0.231248 Ba\n0.768752 0.000000 0.768752 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
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"volume": 1804.5010968031927,
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"formula_full": "Ba2 Ga1 Hg1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:11.568000Z",
"spacegroup": 71
},
{
"id": "mp-1212542",
"created_at": "2022-09-04T14:41:22.721179Z",
"structure_string": "H18 C6 I2 N12 O2\n1.0\n6.169982 0.000000 0.000000\n-2.336557 6.739898 0.000000\n-0.933787 -3.316546 11.123591\nH C I N O\n18 6 2 12 2\ndirect\n0.620603 0.744617 0.125691 H\n0.379397 0.255383 0.874309 H\n0.140929 0.046505 0.362327 H\n0.859071 0.953495 0.637673 H\n0.675081 0.060169 0.712822 H\n0.324919 0.939831 0.287178 H\n0.758322 0.184073 0.431754 H\n0.241678 0.815927 0.568246 H\n0.502864 0.907027 0.071907 H\n0.497136 0.092973 0.928093 H\n0.159337 0.523827 0.774467 H\n0.840663 0.476173 0.225533 H\n0.101159 0.464769 0.910299 H\n0.898841 0.535231 0.089701 H\n0.209613 0.581718 0.549443 H\n0.790387 0.418282 0.450557 H\n0.012939 0.738170 0.707070 H\n0.987061 0.261830 0.292930 H\n0.290743 0.206997 0.034018 C\n0.709257 0.793003 0.965982 C\n0.052554 0.344292 0.136103 C\n0.947446 0.655708 0.863897 C\n0.209633 0.124539 0.207189 C\n0.790367 0.875461 0.792811 C\n0.389793 0.264222 0.634326 I\n0.610207 0.735778 0.365674 I\n0.321664 0.104246 0.114508 N\n0.678336 0.895754 0.885492 N\n0.222863 0.027725 0.290404 N\n0.777137 0.972275 0.709596 N\n0.079311 0.539529 0.847490 N\n0.920689 0.460471 0.152510 N\n0.158778 0.327549 0.041044 N\n0.841222 0.672451 0.958956 N\n0.601033 0.814161 0.060662 N\n0.398967 0.185839 0.939338 N\n0.072642 0.242761 0.219674 N\n0.927358 0.757239 0.780326 N\n0.162877 0.693316 0.593698 O\n0.837123 0.306684 0.406302 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O",
"density": 1.953177923079779,
"density_atomic": 0.08647244885886848,
"volume": 462.5750805934029,
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"formula_full": "H18 C6 I2 N12 O2",
"formula_reduced": "H9C3IN6O",
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"energy": -249.80996153,
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"updated_at": "2021-11-28T01:35:26.914000Z",
"spacegroup": 2
},
{
"id": "mp-1075786",
"created_at": "2022-09-04T14:41:22.723330Z",
"structure_string": "Mg12 Si8\n1.0\n5.361790 0.000000 0.000000\n0.000000 5.295121 0.000000\n0.000000 1.859283 13.378371\nMg Si\n12 8\ndirect\n0.133726 0.354735 0.739700 Mg\n0.633726 0.645265 0.760300 Mg\n0.113392 0.824657 0.873955 Mg\n0.613392 0.175343 0.626045 Mg\n0.386608 0.824657 0.373955 Mg\n0.346740 0.253686 0.991146 Mg\n0.366274 0.354735 0.239700 Mg\n0.866274 0.645265 0.260300 Mg\n0.153260 0.253686 0.491146 Mg\n0.886608 0.175343 0.126045 Mg\n0.653260 0.746314 0.008854 Mg\n0.846740 0.746314 0.508854 Mg\n0.859678 0.338215 0.923351 Si\n0.359678 0.661785 0.576649 Si\n0.576637 0.101970 0.830385 Si\n0.076637 0.898030 0.669615 Si\n0.640322 0.338215 0.423351 Si\n0.140322 0.661785 0.076649 Si\n0.923363 0.101970 0.330385 Si\n0.423363 0.898030 0.169615 Si\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.257352113263311,
"density_atomic": 0.05265517629972636,
"volume": 379.8297034683737,
"volume_molar": 11.436939695578033,
"formula_full": "Mg12 Si8",
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"energy": -62.473954590000005,
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"updated_at": "2021-11-28T01:35:18.730000Z",
"spacegroup": 14
},
{
"id": "mp-22282",
"created_at": "2022-09-04T14:41:22.726523Z",
"structure_string": "La2 In4\n1.0\n-2.436327 3.836622 4.616706\n2.436327 -3.836622 4.616706\n2.436327 3.836622 -4.616706\nLa In\n2 4\ndirect\n0.699559 0.449559 0.250000 La\n0.300441 0.550441 0.750000 La\n0.707645 0.161342 0.546302 In\n0.292355 0.838658 0.453698 In\n0.115040 0.161342 0.953698 In\n0.884960 0.838658 0.046302 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "In-La",
"density": 7.0906925641136604,
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"volume": 172.61431180768992,
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"formula_full": "La2 In4",
"formula_reduced": "LaIn2",
"formula_anonymous": "AB2",
"energy": -23.89614832,
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"updated_at": "2021-11-28T01:35:27.100000Z",
"spacegroup": 74
},
{
"id": "mp-1021296",
"created_at": "2022-09-04T14:41:22.735511Z",
"structure_string": "Li2 La2 Mg12\n1.0\n5.203120 0.000000 0.000000\n0.000000 6.655686 0.000000\n0.000000 0.000000 11.692550\nLi La Mg\n2 2 12\ndirect\n0.000000 0.500000 0.340254 Li\n0.000000 0.000000 0.840254 Li\n0.500000 0.500000 0.169376 La\n0.500000 0.000000 0.669376 La\n0.000000 0.241436 0.078225 Mg\n0.000000 0.758564 0.078225 Mg\n0.000000 0.000000 0.332379 Mg\n0.500000 0.742819 0.420239 Mg\n0.500000 0.257181 0.420239 Mg\n0.500000 0.000000 0.161064 Mg\n0.000000 0.741436 0.578225 Mg\n0.000000 0.258564 0.578225 Mg\n0.000000 0.500000 0.832379 Mg\n0.500000 0.242819 0.920239 Mg\n0.500000 0.757181 0.920239 Mg\n0.500000 0.500000 0.661064 Mg\n",
"nsites": 16,
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"elements": [
"Li",
"La",
"Mg"
],
"chemical_system": "La-Li-Mg",
"density": 2.39229419140148,
"density_atomic": 0.03951428064095469,
"volume": 404.91689942133866,
"volume_molar": 15.240416027612902,
"formula_full": "Li2 La2 Mg12",
"formula_reduced": "LiLaMg6",
"formula_anonymous": "ABC6",
"energy": -32.48306837,
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"updated_at": "2021-11-28T01:35:11.443000Z",
"spacegroup": 38
},
{
"id": "mp-1112218",
"created_at": "2022-09-04T14:41:22.740374Z",
"structure_string": "K2 Sm1 Cu1 Cl6\n1.0\n0.000000 5.231115 5.231115\n5.231115 0.000000 5.231115\n5.231115 5.231115 0.000000\nK Sm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Cu\n0.742947 0.257053 0.257053 Cl\n0.257053 0.257053 0.742947 Cl\n0.257053 0.742947 0.742947 Cl\n0.257053 0.742947 0.257053 Cl\n0.742947 0.257053 0.742947 Cl\n0.742947 0.742947 0.257053 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
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],
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"density": 2.9280154749043508,
"density_atomic": 0.03492908439835024,
"volume": 286.29436391617287,
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"formula_full": "K2 Sm1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -43.05936912,
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},
{
"id": "mp-1228263",
"created_at": "2022-09-04T14:41:22.741708Z",
"structure_string": "Ba6 Mg2 Ir2 Ru2 O18\n1.0\n2.916272 -5.051131 0.000000\n2.916272 5.051131 0.000000\n0.000000 0.000000 14.446974\nBa Mg Ir Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.588797 Ba\n0.333333 0.666667 0.411203 Ba\n0.333333 0.666667 0.088016 Ba\n0.666667 0.333333 0.911984 Ba\n0.000000 0.000000 0.249412 Ba\n0.000000 0.000000 0.750588 Ba\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.845399 Ir\n0.666667 0.333333 0.154601 Ir\n0.666667 0.333333 0.346918 Ru\n0.333333 0.666667 0.653082 Ru\n0.339221 0.169610 0.082002 O\n0.830390 0.169610 0.082002 O\n0.830390 0.660779 0.082002 O\n0.660779 0.830390 0.917998 O\n0.169610 0.830390 0.917998 O\n0.169610 0.339221 0.917998 O\n0.659440 0.829720 0.583181 O\n0.170280 0.829720 0.583181 O\n0.170280 0.340560 0.583181 O\n0.340560 0.170280 0.416819 O\n0.829720 0.170280 0.416819 O\n0.829720 0.659440 0.416819 O\n0.965760 0.482880 0.249515 O\n0.517120 0.482880 0.249515 O\n0.517120 0.034240 0.249515 O\n0.034240 0.517120 0.750485 O\n0.482880 0.517120 0.750485 O\n0.482880 0.965760 0.750485 O\n",
"nsites": 30,
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],
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"density": 6.816352857774816,
"density_atomic": 0.07048516290015884,
"volume": 425.6214891990041,
"volume_molar": 8.543841728124075,
"formula_full": "Ba6 Mg2 Ir2 Ru2 O18",
"formula_reduced": "Ba3MgIrRuO9",
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"energy": -211.30709226,
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"updated_at": "2021-11-28T01:35:20.349000Z",
"spacegroup": 164
},
{
"id": "mp-1205353",
"created_at": "2022-09-04T14:41:22.747257Z",
"structure_string": "K2 Mn2 F6\n1.0\n-3.002058 3.020543 4.239405\n3.002058 -3.020543 4.239405\n3.002058 3.020543 -4.239405\nK Mn F\n2 2 6\ndirect\n0.753143 0.750000 0.003143 K\n0.246857 0.250000 0.996857 K\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.701309 0.250000 0.451309 F\n0.298691 0.750000 0.548691 F\n0.775170 0.775170 0.500000 F\n0.224830 0.724830 0.000000 F\n0.224830 0.224830 0.500000 F\n0.775170 0.275170 0.000000 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 3.2619536486759335,
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"volume": 153.7690744345378,
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"formula_full": "K2 Mn2 F6",
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"formula_anonymous": "ABC3",
"energy": -62.224453350000005,
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"updated_at": "2021-11-28T01:35:15.036000Z",
"spacegroup": 74
},
{
"id": "mp-1042773",
"created_at": "2022-09-04T14:41:22.750270Z",
"structure_string": "Mg4 Mn4 As8 O28\n1.0\n8.786087 0.000000 0.000000\n0.000000 7.411440 0.000000\n0.000000 4.051351 8.895339\nMg Mn As O\n4 4 8 28\ndirect\n0.076931 0.724584 0.895710 Mg\n0.576931 0.275416 0.604290 Mg\n0.923069 0.275416 0.104290 Mg\n0.423069 0.724584 0.395710 Mg\n0.947188 0.189748 0.676367 Mn\n0.447188 0.810252 0.823633 Mn\n0.052812 0.810252 0.323633 Mn\n0.552812 0.189748 0.176367 Mn\n0.778159 0.564095 0.749146 As\n0.278159 0.435905 0.750854 As\n0.221841 0.435905 0.250854 As\n0.721841 0.564095 0.249146 As\n0.727271 0.980259 0.957205 As\n0.227271 0.019741 0.542795 As\n0.272729 0.019741 0.042795 As\n0.772729 0.980259 0.457205 As\n0.736747 0.139195 0.043132 O\n0.236747 0.860805 0.456868 O\n0.263253 0.860805 0.956868 O\n0.763253 0.139195 0.543132 O\n0.607898 0.642861 0.777906 O\n0.107898 0.357139 0.722094 O\n0.392102 0.357139 0.222094 O\n0.892102 0.642861 0.277906 O\n0.909315 0.527715 0.887857 O\n0.409315 0.472285 0.612143 O\n0.090685 0.472285 0.112143 O\n0.590685 0.527715 0.387857 O\n0.858913 0.752985 0.581694 O\n0.358913 0.247015 0.918306 O\n0.141087 0.247015 0.418306 O\n0.641087 0.752985 0.081694 O\n0.910951 0.040324 0.322364 O\n0.410951 0.959676 0.177636 O\n0.089049 0.959676 0.677636 O\n0.589049 0.040324 0.822364 O\n0.733966 0.370875 0.196705 O\n0.233966 0.629125 0.303295 O\n0.266034 0.629125 0.803295 O\n0.766034 0.370875 0.696705 O\n0.600549 0.941489 0.393762 O\n0.100549 0.058511 0.106238 O\n0.399451 0.058511 0.606238 O\n0.899451 0.941489 0.893762 O\n",
"nsites": 44,
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"elements": [
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"volume": 579.2427411225149,
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"formula_full": "Mg4 Mn4 As8 O28",
"formula_reduced": "MgMnAs2O7",
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},
{
"id": "mp-1201319",
"created_at": "2022-09-04T14:41:22.761336Z",
"structure_string": "Co4 C4 Br4 N16 O12\n1.0\n8.243940 0.000000 0.000000\n0.000000 4.505530 0.000000\n0.000000 0.000000 15.046411\nCo C Br N O\n4 4 4 16 12\ndirect\n0.385052 0.250000 0.615169 Co\n0.114948 0.250000 0.115169 Co\n0.614948 0.750000 0.384831 Co\n0.885052 0.750000 0.884831 Co\n0.730675 0.250000 0.546962 C\n0.769325 0.250000 0.046962 C\n0.269325 0.750000 0.453038 C\n0.230675 0.750000 0.953038 C\n0.083851 0.250000 0.714422 Br\n0.416149 0.250000 0.214422 Br\n0.916149 0.750000 0.285578 Br\n0.583851 0.750000 0.785578 Br\n0.481380 0.250000 0.718684 N\n0.018620 0.250000 0.218684 N\n0.518620 0.750000 0.281316 N\n0.981380 0.750000 0.781316 N\n0.202326 0.250000 0.986277 N\n0.297674 0.250000 0.486277 N\n0.797674 0.750000 0.013723 N\n0.702326 0.750000 0.513723 N\n0.241091 0.992362 0.652554 N\n0.258909 0.507638 0.152554 N\n0.758909 0.492362 0.347446 N\n0.741091 0.007638 0.847446 N\n0.758909 0.007638 0.347446 N\n0.741091 0.492362 0.847446 N\n0.241091 0.507638 0.652554 N\n0.258909 0.992362 0.152554 N\n0.868047 0.250000 0.521868 O\n0.631953 0.250000 0.021868 O\n0.131953 0.750000 0.478132 O\n0.368047 0.750000 0.978132 O\n0.630520 0.005862 0.561853 O\n0.869480 0.494138 0.061853 O\n0.369480 0.505862 0.438147 O\n0.130520 0.994138 0.938147 O\n0.369480 0.994138 0.438147 O\n0.130520 0.505862 0.938147 O\n0.630520 0.494138 0.561853 O\n0.869480 0.005862 0.061853 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-N-O",
"density": 3.0291383690219997,
"density_atomic": 0.07157252891121009,
"volume": 558.8736434005614,
"volume_molar": 8.414039369030565,
"formula_full": "Co4 C4 Br4 N16 O12",
"formula_reduced": "CoCBrN4O3",
"formula_anonymous": "ABCD3E4",
"energy": -239.37222488,
"energy_per_atom": -5.984305622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.80022488000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.4017712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.883000Z",
"spacegroup": 62
},
{
"id": "mp-764940",
"created_at": "2022-09-04T14:41:22.762968Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.128051 0.000000 0.000000\n0.000000 9.642997 0.000000\n0.000000 0.108561 14.334080\nFe O F\n12 12 12\ndirect\n0.000000 0.005616 0.005039 Fe\n0.000000 0.492411 0.009741 Fe\n0.500000 0.244073 0.154476 Fe\n0.500000 0.758489 0.187461 Fe\n0.000000 0.992212 0.341414 Fe\n0.000000 0.516674 0.332960 Fe\n0.500000 0.747477 0.486495 Fe\n0.500000 0.222763 0.498491 Fe\n0.000000 0.006161 0.669611 Fe\n0.000000 0.498057 0.677626 Fe\n0.500000 0.244960 0.815612 Fe\n0.500000 0.753804 0.815234 Fe\n0.500000 0.408954 0.066114 O\n0.000000 0.153363 0.102660 O\n0.000000 0.855126 0.234356 O\n0.500000 0.591807 0.267634 O\n0.500000 0.903754 0.399556 O\n0.000000 0.149222 0.436302 O\n0.000000 0.650305 0.436958 O\n0.500000 0.093121 0.603477 O\n0.500000 0.405805 0.729743 O\n0.500000 0.907080 0.728866 O\n0.000000 0.152819 0.769120 O\n0.000000 0.657165 0.767086 O\n0.500000 0.891793 0.065369 F\n0.000000 0.659865 0.100357 F\n0.000000 0.342502 0.234961 F\n0.500000 0.104004 0.269116 F\n0.500000 0.398317 0.399290 F\n0.000000 0.348658 0.563145 F\n0.000000 0.842901 0.564996 F\n0.500000 0.598517 0.601557 F\n0.000000 0.349882 0.899007 F\n0.000000 0.850213 0.898865 F\n0.500000 0.101972 0.930713 F\n0.500000 0.600158 0.936588 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.18663586708989,
"density_atomic": 0.08326199640389194,
"volume": 432.3701274873256,
"volume_molar": 7.232760467077277,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.578385,
"energy_per_atom": -7.127177361111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.718385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.8438753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.910000Z",
"spacegroup": 6
}
]
}