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{
"id": "mp-569451",
"created_at": "2022-09-04T14:39:43.847851Z",
"structure_string": "Sb12 Pd30\n1.0\n3.869370 -6.701945 0.000000\n3.869370 6.701945 0.000000\n0.000000 0.000000 14.103403\nSb Pd\n12 30\ndirect\n0.666667 0.333333 0.291822 Sb\n0.333333 0.666667 0.791822 Sb\n0.332558 0.332558 0.017074 Sb\n0.000000 0.667442 0.017074 Sb\n0.000000 0.000000 0.742391 Sb\n0.000000 0.000000 0.242391 Sb\n0.667442 0.667442 0.517074 Sb\n0.332558 0.000000 0.517074 Sb\n0.000000 0.332558 0.517074 Sb\n0.666667 0.333333 0.791822 Sb\n0.667442 0.000000 0.017074 Sb\n0.333333 0.666667 0.291822 Sb\n0.627778 0.627778 0.922520 Pd\n0.628061 0.000000 0.212993 Pd\n0.333333 0.666667 0.089613 Pd\n0.737113 0.737113 0.114393 Pd\n0.308319 0.000000 0.322116 Pd\n0.308319 0.308319 0.822116 Pd\n0.666667 0.333333 0.089613 Pd\n0.262887 0.000000 0.114393 Pd\n0.262887 0.262887 0.614393 Pd\n0.372222 0.372222 0.422520 Pd\n0.000000 0.308319 0.322116 Pd\n0.000000 0.372222 0.922520 Pd\n0.691681 0.691681 0.322116 Pd\n0.371939 0.000000 0.712993 Pd\n0.000000 0.627778 0.422520 Pd\n0.666667 0.333333 0.589613 Pd\n0.628061 0.628061 0.712993 Pd\n0.000000 0.000000 0.945455 Pd\n0.737113 0.000000 0.614393 Pd\n0.000000 0.737113 0.614393 Pd\n0.333333 0.666667 0.589613 Pd\n0.691681 0.000000 0.822116 Pd\n0.627778 0.000000 0.422520 Pd\n0.000000 0.000000 0.445455 Pd\n0.371939 0.371939 0.212993 Pd\n0.372222 0.000000 0.922520 Pd\n0.000000 0.628061 0.212993 Pd\n0.000000 0.371939 0.712993 Pd\n0.000000 0.691681 0.822116 Pd\n0.000000 0.262887 0.114393 Pd\n",
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},
{
"id": "mp-759393",
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"structure_string": "Cu4 H64 C16 N40 O8\n1.0\n7.148994 0.000000 0.000000\n0.000000 7.241814 0.000000\n0.000000 0.000000 22.530603\nCu H C N O\n4 64 16 40 8\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.639733 0.046036 0.784027 H\n0.139733 0.046036 0.715973 H\n0.584059 0.038645 0.638001 H\n0.084059 0.038645 0.861999 H\n0.649799 0.072166 0.564419 H\n0.149799 0.072166 0.935581 H\n0.289084 0.147789 0.179087 H\n0.789084 0.147789 0.320913 H\n0.336389 0.178826 0.084556 H\n0.836389 0.178826 0.415444 H\n0.869976 0.162089 0.000843 H\n0.369976 0.162089 0.499157 H\n0.802099 0.218475 0.691965 H\n0.302099 0.218475 0.808035 H\n0.599099 0.200860 0.204855 H\n0.099099 0.200860 0.295145 H\n0.599099 0.299140 0.704855 H\n0.099099 0.299140 0.795145 H\n0.802099 0.281525 0.191965 H\n0.302099 0.281525 0.308035 H\n0.869976 0.337911 0.500843 H\n0.369976 0.337911 0.999157 H\n0.336389 0.321174 0.584556 H\n0.836389 0.321174 0.915444 H\n0.289084 0.352211 0.679087 H\n0.789084 0.352211 0.820913 H\n0.649799 0.427834 0.064419 H\n0.149799 0.427834 0.435581 H\n0.584059 0.461355 0.138001 H\n0.084059 0.461355 0.361999 H\n0.639733 0.453964 0.284027 H\n0.139733 0.453964 0.215973 H\n0.860267 0.546036 0.784027 H\n0.360267 0.546036 0.715973 H\n0.915941 0.538645 0.638001 H\n0.415941 0.538645 0.861999 H\n0.350201 0.572166 0.935581 H\n0.850201 0.572166 0.564419 H\n0.710916 0.647789 0.320913 H\n0.210916 0.647789 0.179087 H\n0.163611 0.678826 0.084556 H\n0.663611 0.678826 0.415444 H\n0.630024 0.662089 0.000843 H\n0.130024 0.662089 0.499157 H\n0.697901 0.718475 0.691965 H\n0.197901 0.718475 0.808035 H\n0.400901 0.700860 0.295145 H\n0.900901 0.700860 0.204855 H\n0.900901 0.799140 0.704855 H\n0.400901 0.799140 0.795145 H\n0.197901 0.781525 0.308035 H\n0.697901 0.781525 0.191965 H\n0.630024 0.837911 0.500843 H\n0.130024 0.837911 0.999157 H\n0.163611 0.821174 0.584556 H\n0.663611 0.821174 0.915444 H\n0.210916 0.852211 0.679087 H\n0.710916 0.852211 0.820913 H\n0.850201 0.927834 0.064419 H\n0.350201 0.927834 0.435581 H\n0.915941 0.961355 0.138001 H\n0.415941 0.961355 0.361999 H\n0.860267 0.953964 0.284027 H\n0.360267 0.953964 0.215973 H\n0.076316 0.040435 0.627331 C\n0.576316 0.040435 0.872669 C\n0.950908 0.188207 0.084030 C\n0.450908 0.188207 0.415970 C\n0.950908 0.311793 0.584030 C\n0.450908 0.311793 0.915970 C\n0.076316 0.459565 0.127331 C\n0.576316 0.459565 0.372669 C\n0.923684 0.540435 0.872669 C\n0.423684 0.540435 0.627331 C\n0.549092 0.688207 0.084030 C\n0.049092 0.688207 0.415970 C\n0.549092 0.811793 0.584030 C\n0.049092 0.811793 0.915970 C\n0.423684 0.959565 0.127331 C\n0.923684 0.959565 0.372669 C\n0.920626 0.005473 0.094988 N\n0.420626 0.005473 0.405012 N\n0.386024 0.043590 0.181382 N\n0.886024 0.043590 0.318618 N\n0.395931 0.052226 0.077327 N\n0.895931 0.052226 0.422673 N\n0.010584 0.215258 0.632289 N\n0.510584 0.215258 0.867711 N\n0.921007 0.241695 0.530127 N\n0.421007 0.241695 0.969873 N\n0.921007 0.258305 0.030127 N\n0.421007 0.258305 0.469873 N\n0.010584 0.284742 0.132289 N\n0.510584 0.284742 0.367711 N\n0.395931 0.447774 0.577327 N\n0.895931 0.447774 0.922673 N\n0.386024 0.456410 0.681382 N\n0.886024 0.456410 0.818618 N\n0.920626 0.494527 0.594988 N\n0.420626 0.494527 0.905012 N\n0.579374 0.505473 0.094988 N\n0.079374 0.505473 0.405012 N\n0.613976 0.543590 0.318618 N\n0.113976 0.543590 0.181382 N\n0.604069 0.552226 0.422673 N\n0.104069 0.552226 0.077327 N\n0.489416 0.715258 0.632289 N\n0.989416 0.715258 0.867711 N\n0.578993 0.741695 0.530127 N\n0.078993 0.741695 0.969873 N\n0.578993 0.758305 0.030127 N\n0.078993 0.758305 0.469873 N\n0.489416 0.784742 0.132289 N\n0.989416 0.784742 0.367711 N\n0.104069 0.947774 0.577327 N\n0.604069 0.947774 0.922673 N\n0.113976 0.956410 0.681382 N\n0.613976 0.956410 0.818618 N\n0.079374 0.994527 0.905012 N\n0.579374 0.994527 0.594988 N\n0.682475 0.192022 0.712638 O\n0.182475 0.192022 0.787362 O\n0.682475 0.307978 0.212638 O\n0.182475 0.307978 0.287362 O\n0.817525 0.692022 0.712638 O\n0.317525 0.692022 0.787362 O\n0.317525 0.807978 0.287362 O\n0.817525 0.807978 0.212638 O\n",
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"density": 1.7070608649113412,
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"formula_full": "Cu4 H64 C16 N40 O8",
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"energy": -815.47601452,
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{
"id": "mp-1227863",
"created_at": "2022-09-04T14:39:43.857265Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.185122 0.000000 0.000000\n0.050386 9.574334 0.000000\n0.025200 4.779596 8.297099\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000681 0.998805 0.002819 Ba\n0.496052 0.335043 0.334901 Sm\n0.503333 0.664070 0.668011 Sm\n0.501473 0.249297 0.750554 Sm\n0.495139 0.750019 0.001198 Sm\n0.501333 0.000154 0.248943 Sm\n0.255371 0.007758 0.606791 Al\n0.254657 0.606504 0.387538 Al\n0.744073 0.392609 0.993653 Al\n0.992662 0.285226 0.530932 Si\n0.997123 0.531376 0.183707 Si\n0.987536 0.180992 0.284815 Si\n0.007466 0.818783 0.466253 Si\n0.002255 0.469045 0.714935 Si\n0.011871 0.714969 0.818450 Si\n0.249512 0.391489 0.008370 Si\n0.749819 0.607909 0.399610 Si\n0.749180 0.991212 0.609367 Si\n0.513811 0.002154 0.509773 N\n0.513814 0.509482 0.487184 N\n0.485496 0.491019 0.995381 N\n0.249796 0.213249 0.577042 N\n0.250935 0.577142 0.212960 N\n0.243552 0.221726 0.199876 N\n0.754380 0.777047 0.420832 N\n0.747810 0.422220 0.789600 N\n0.755347 0.799443 0.779413 N\n0.990903 0.479795 0.520209 N\n0.003219 0.519595 0.000214 N\n0.990951 0.999629 0.481132 N\n0.791903 0.150599 0.646401 N\n0.792230 0.645389 0.202449 N\n0.790929 0.185363 0.160268 N\n0.209444 0.814887 0.348423 N\n0.207724 0.355404 0.847256 N\n0.209217 0.839316 0.813739 N\n0.921620 0.333255 0.332372 N\n0.076636 0.667465 0.665681 N\n0.500748 0.000561 0.998947 O\n",
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{
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"structure_string": "Nb4 Cd4 O14\n1.0\n-3.721884 3.765296 5.285917\n3.721884 -3.765296 5.285917\n3.721884 3.765296 -5.285917\nNb Cd O\n4 4 14\ndirect\n0.474856 0.493227 0.481629 Nb\n0.987395 0.000000 0.987395 Nb\n0.987395 0.500000 0.487395 Nb\n0.988403 0.506773 0.981629 Nb\n0.001607 0.007190 0.494416 Cd\n0.485736 0.000000 0.485736 Cd\n0.485736 0.500000 0.985736 Cd\n0.487226 0.992810 0.994416 Cd\n0.325283 0.571328 0.647174 O\n0.627507 0.875701 0.251806 O\n0.077110 0.816350 0.760760 O\n0.683689 0.430179 0.753510 O\n0.325283 0.178108 0.253954 O\n0.943568 0.565665 0.255589 O\n0.689924 0.434335 0.377903 O\n0.376104 0.124299 0.751806 O\n0.689924 0.812021 0.755589 O\n0.323331 0.569821 0.253510 O\n0.075846 0.428672 0.753954 O\n0.943568 0.187979 0.877903 O\n0.075846 0.821892 0.147174 O\n0.944410 0.183650 0.260760 O\n",
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{
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"structure_string": "H16 C8 N16\n1.0\n12.604822 0.000000 0.000000\n0.000000 3.912926 0.000000\n0.000000 0.218821 9.125222\nH C N\n16 8 16\ndirect\n0.685161 0.144472 0.366726 H\n0.185161 0.855528 0.133274 H\n0.314839 0.855528 0.633274 H\n0.814839 0.144472 0.866726 H\n0.448694 0.833705 0.639379 H\n0.051306 0.833705 0.139379 H\n0.551306 0.166295 0.360621 H\n0.889548 0.852141 0.962623 H\n0.615766 0.845851 0.274155 H\n0.115766 0.154149 0.225845 H\n0.384234 0.154149 0.725845 H\n0.948694 0.166295 0.860621 H\n0.610452 0.852141 0.462623 H\n0.389548 0.147859 0.537377 H\n0.110452 0.147859 0.037377 H\n0.884234 0.845851 0.774155 H\n0.872829 0.507332 0.248893 C\n0.372829 0.492668 0.251107 C\n0.127171 0.492668 0.751107 C\n0.858509 0.498518 0.499254 C\n0.627171 0.507332 0.748893 C\n0.141491 0.501482 0.500746 C\n0.641491 0.498518 0.999254 C\n0.358509 0.501482 0.000746 C\n0.884180 0.002422 0.866486 N\n0.115820 0.997578 0.133514 N\n0.384180 0.997578 0.633514 N\n0.615820 0.002422 0.366486 N\n0.908228 0.586870 0.133021 N\n0.408228 0.413130 0.366979 N\n0.091772 0.413130 0.866979 N\n0.591772 0.586870 0.633021 N\n0.827902 0.402090 0.369912 N\n0.327902 0.597910 0.130088 N\n0.172098 0.597910 0.630088 N\n0.672098 0.402090 0.869912 N\n0.878571 0.568163 0.621022 N\n0.378571 0.431837 0.878978 N\n0.121429 0.431837 0.378978 N\n0.621429 0.568163 0.121022 N\n",
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"formula_full": "H16 C8 N16",
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},
{
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{
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{
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"structure_string": "Tb10 Pb6\n1.0\n4.542203 -7.867327 0.000000\n4.542203 7.867327 0.000000\n0.000000 0.000000 6.678852\nTb Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.761089 0.761089 0.750000 Tb\n0.238911 0.000000 0.750000 Tb\n0.000000 0.238911 0.750000 Tb\n0.238911 0.238911 0.250000 Tb\n0.761089 0.000000 0.250000 Tb\n0.000000 0.761089 0.250000 Tb\n0.394223 0.394223 0.750000 Pb\n0.605777 0.000000 0.750000 Pb\n0.000000 0.605777 0.750000 Pb\n0.605777 0.605777 0.250000 Pb\n0.394223 0.000000 0.250000 Pb\n0.000000 0.394223 0.250000 Pb\n",
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{
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"structure_string": "Eu4 Mg2 Ir2 O12\n1.0\n5.469357 0.000000 -0.003216\n0.000000 5.700500 0.000000\n0.003497 0.000000 7.817336\nEu Mg Ir O\n4 2 2 12\ndirect\n0.014871 0.559506 0.248310 Eu\n0.514871 0.940494 0.748310 Eu\n0.985129 0.440494 0.751690 Eu\n0.485129 0.059506 0.251690 Eu\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.294393 0.801999 0.454694 O\n0.794393 0.698001 0.954694 O\n0.705607 0.198001 0.545306 O\n0.205607 0.301999 0.045306 O\n0.909202 0.973022 0.254238 O\n0.409202 0.526978 0.754238 O\n0.090798 0.026978 0.745762 O\n0.590798 0.473022 0.245762 O\n0.193651 0.289248 0.450279 O\n0.693651 0.210752 0.950279 O\n0.806349 0.710752 0.549721 O\n0.306349 0.789248 0.049721 O\n",
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{
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"structure_string": "K2 Gd2 Mg1 Mo4 O16\n1.0\n-4.605336 -5.518221 3.533746\n4.218989 -5.160462 -3.466791\n4.368920 5.476217 3.972445\nK Gd Mg Mo O\n2 2 1 4 16\ndirect\n0.447767 0.267069 0.323005 K\n0.579396 0.767157 0.720536 K\n0.035606 0.750702 0.244549 Gd\n0.975434 0.250227 0.771169 Gd\n0.360852 0.011052 0.883748 Mg\n0.983596 0.296593 0.297405 Mo\n0.995385 0.684119 0.692822 Mo\n0.521124 0.712679 0.201506 Mo\n0.488446 0.308425 0.799314 Mo\n0.656945 0.212835 0.048592 O\n0.339514 0.782489 0.951347 O\n0.688441 0.630830 0.435697 O\n0.291959 0.377671 0.552262 O\n0.728441 0.966026 0.395236 O\n0.273997 0.026080 0.610141 O\n0.037444 0.376716 0.134770 O\n0.943390 0.620698 0.863237 O\n0.057561 0.635597 0.478778 O\n0.928938 0.354352 0.517257 O\n0.668974 0.614904 0.050812 O\n0.338050 0.392581 0.953763 O\n0.953342 0.027214 0.179011 O\n0.078825 0.987052 0.828139 O\n0.344577 0.742013 0.276965 O\n0.648065 0.249564 0.706605 O\n",
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{
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"structure_string": "Mg7 V1 Fe1 Mo15 O56\n1.0\n8.510469 0.000000 0.000000\n-0.028281 9.242172 0.000000\n-1.930807 -0.023998 16.120583\nMg V Fe Mo O\n7 1 1 15 56\ndirect\n0.592680 0.506898 0.593609 Mg\n0.340779 0.992070 0.845173 Mg\n0.092664 0.500027 0.096343 Mg\n0.157210 0.006930 0.655863 Mg\n0.845771 0.996712 0.339143 Mg\n0.906895 0.492938 0.907131 Mg\n0.407698 0.493546 0.405026 Mg\n0.036232 0.139778 0.171945 V\n0.663816 0.008379 0.157743 Fe\n0.743390 0.117827 0.947454 Mo\n0.538237 0.138907 0.672711 Mo\n0.504447 0.618545 0.802965 Mo\n0.245307 0.118760 0.445834 Mo\n0.211780 0.639361 0.576837 Mo\n0.287607 0.361087 0.923471 Mo\n0.004193 0.618580 0.302711 Mo\n0.995467 0.381205 0.697193 Mo\n0.961409 0.861061 0.828161 Mo\n0.711979 0.641713 0.078734 Mo\n0.789000 0.360328 0.423051 Mo\n0.754000 0.882117 0.550737 Mo\n0.499459 0.377821 0.196473 Mo\n0.460377 0.861091 0.325703 Mo\n0.256926 0.885808 0.056979 Mo\n0.892995 0.990345 0.909542 O\n0.792807 0.299341 0.930366 O\n0.697895 0.165047 0.747846 O\n0.696150 0.571166 0.847972 O\n0.493543 0.309311 0.627254 O\n0.553139 0.071896 0.900827 O\n0.492728 0.593836 0.693911 O\n0.395350 0.991141 0.406274 O\n0.457005 0.799177 0.823948 O\n0.373944 0.573471 0.523404 O\n0.447376 0.335917 0.998559 O\n0.376161 0.072633 0.726247 O\n0.293890 0.299833 0.426190 O\n0.354973 0.491134 0.842486 O\n0.182733 0.159597 0.247073 O\n0.258020 0.092955 0.554827 O\n0.197209 0.572348 0.346284 O\n0.256388 0.809778 0.622813 O\n0.243328 0.191161 0.877045 O\n0.245919 0.910379 0.947588 O\n0.145208 0.509003 0.657854 O\n0.997935 0.302089 0.124864 O\n0.052662 0.071689 0.402855 O\n0.988970 0.594903 0.193443 O\n0.123675 0.927240 0.774861 O\n0.052227 0.664107 0.501722 O\n0.125443 0.429073 0.976056 O\n0.042908 0.200357 0.676494 O\n0.956286 0.798799 0.323860 O\n0.872877 0.577780 0.025281 O\n0.947916 0.335467 0.498622 O\n0.868893 0.067661 0.220213 O\n0.006647 0.406186 0.806243 O\n0.945860 0.928556 0.596248 O\n0.005810 0.690728 0.873355 O\n0.854467 0.491285 0.342352 O\n0.744364 0.089085 0.056046 O\n0.753652 0.813297 0.126784 O\n0.743486 0.190361 0.376738 O\n0.803576 0.428220 0.652623 O\n0.742281 0.907479 0.441609 O\n0.802336 0.835742 0.752773 O\n0.645130 0.508959 0.157716 O\n0.706315 0.701297 0.572097 O\n0.622578 0.928903 0.270816 O\n0.552834 0.666713 0.003979 O\n0.625807 0.427487 0.475246 O\n0.554648 0.196660 0.176404 O\n0.605352 0.008737 0.591622 O\n0.509170 0.403953 0.304782 O\n0.454242 0.934151 0.101222 O\n0.507910 0.691168 0.370580 O\n0.309026 0.422858 0.151330 O\n0.301406 0.833873 0.251152 O\n0.208095 0.703827 0.076346 O\n0.111129 0.010347 0.094367 O\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.31908882,
"band_gap": 2.0652,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9994525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.138000Z",
"spacegroup": 1
},
{
"id": "mp-1183005",
"created_at": "2022-09-04T14:39:43.888783Z",
"structure_string": "Ag8 Se4\n1.0\n4.890784 0.000000 0.000000\n0.000000 6.672922 0.000000\n0.000000 0.000000 11.136314\nAg Se\n8 4\ndirect\n0.546353 0.028262 0.148245 Ag\n0.046353 0.471738 0.851755 Ag\n0.453647 0.528262 0.351755 Ag\n0.953647 0.971738 0.648245 Ag\n0.517061 0.693209 0.749266 Ag\n0.017061 0.806791 0.250734 Ag\n0.482939 0.193209 0.750734 Ag\n0.982939 0.306791 0.249266 Ag\n0.449792 0.943161 0.581518 Se\n0.949792 0.556839 0.418482 Se\n0.550208 0.443161 0.918482 Se\n0.050208 0.056839 0.081518 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"Se"
],
"chemical_system": "Ag-Se",
"density": 5.385771457098787,
"density_atomic": 0.03301758062912983,
"volume": 363.4427408473707,
"volume_molar": 18.2391945298589,
"formula_full": "Ag8 Se4",
"formula_reduced": "Ag2Se",
"formula_anonymous": "AB2",
"energy": -38.71119477,
"energy_per_atom": -3.2259328975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.82319477,
"band_gap": 1.7115,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.993000Z",
"spacegroup": 19
}
]
}