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{
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{
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{
"id": "mp-1192783",
"created_at": "2022-09-04T14:41:23.847216Z",
"structure_string": "V16 P12\n1.0\n1.616215 -6.643169 0.000000\n1.616215 6.643169 0.000000\n0.000000 0.000000 17.232387\nV P\n16 12\ndirect\n0.737981 0.262019 0.662319 V\n0.262019 0.737981 0.337681 V\n0.737981 0.262019 0.837681 V\n0.262019 0.737981 0.162319 V\n0.534437 0.465563 0.619179 V\n0.465563 0.534437 0.380821 V\n0.534437 0.465563 0.880821 V\n0.465563 0.534437 0.119179 V\n0.667140 0.332860 0.471608 V\n0.332860 0.667140 0.528392 V\n0.667140 0.332860 0.028392 V\n0.332860 0.667140 0.971608 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.055870 0.944130 0.250000 V\n0.944130 0.055870 0.750000 V\n0.903082 0.096918 0.617559 P\n0.096918 0.903082 0.382441 P\n0.903082 0.096918 0.882441 P\n0.096918 0.903082 0.117559 P\n0.841664 0.158336 0.423175 P\n0.158336 0.841664 0.576825 P\n0.841664 0.158336 0.076825 P\n0.158336 0.841664 0.923175 P\n0.692675 0.307325 0.250000 P\n0.307325 0.692675 0.750000 P\n0.414580 0.585420 0.250000 P\n0.585420 0.414580 0.750000 P\n",
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{
"id": "mp-554527",
"created_at": "2022-09-04T14:41:23.860080Z",
"structure_string": "H48 C16 I4 N4 O12\n1.0\n7.183644 0.000000 0.000000\n0.000000 8.641233 0.000000\n0.000000 0.000000 13.673272\nH C I N O\n48 16 4 4 12\ndirect\n0.542658 0.522404 0.811393 H\n0.750000 0.725491 0.211702 H\n0.125062 0.850341 0.182330 H\n0.579911 0.576000 0.091697 H\n0.078765 0.866757 0.402779 H\n0.874938 0.350341 0.317670 H\n0.624639 0.872920 0.807156 H\n0.124639 0.127080 0.192844 H\n0.250000 0.274509 0.788298 H\n0.625062 0.149659 0.817670 H\n0.920089 0.924000 0.591697 H\n0.079911 0.424000 0.908303 H\n0.078765 0.633243 0.902779 H\n0.875361 0.872920 0.807156 H\n0.042658 0.477596 0.188607 H\n0.079911 0.076000 0.408303 H\n0.920089 0.576000 0.091697 H\n0.421235 0.633243 0.902779 H\n0.921235 0.133243 0.597221 H\n0.578765 0.133243 0.597221 H\n0.250000 0.225491 0.288298 H\n0.750000 0.263827 0.728564 H\n0.578765 0.366757 0.097221 H\n0.374938 0.649659 0.682330 H\n0.750000 0.236173 0.228564 H\n0.957342 0.522404 0.811393 H\n0.750000 0.774509 0.711702 H\n0.375361 0.127080 0.192844 H\n0.375361 0.372920 0.692844 H\n0.457342 0.022404 0.688607 H\n0.957342 0.977596 0.311393 H\n0.875361 0.627080 0.307156 H\n0.542658 0.977596 0.311393 H\n0.124639 0.372920 0.692844 H\n0.624639 0.627080 0.307156 H\n0.374938 0.850341 0.182330 H\n0.125062 0.649659 0.682330 H\n0.250000 0.763827 0.771436 H\n0.579911 0.924000 0.591697 H\n0.421235 0.866757 0.402779 H\n0.921235 0.366757 0.097221 H\n0.420089 0.076000 0.408303 H\n0.874938 0.149659 0.817670 H\n0.420089 0.424000 0.908303 H\n0.250000 0.736173 0.271436 H\n0.625062 0.350341 0.317670 H\n0.042658 0.022404 0.688607 H\n0.457342 0.477596 0.188607 H\n0.250000 0.656494 0.728334 C\n0.750000 0.625896 0.261405 C\n0.250000 0.374104 0.738595 C\n0.578680 0.025713 0.639893 C\n0.921320 0.025713 0.639893 C\n0.250000 0.843506 0.228334 C\n0.250000 0.125896 0.238595 C\n0.078680 0.974287 0.360107 C\n0.921320 0.474287 0.139893 C\n0.750000 0.874104 0.761405 C\n0.078680 0.525713 0.860107 C\n0.750000 0.156494 0.771666 C\n0.421320 0.974287 0.360107 C\n0.578680 0.474287 0.139893 C\n0.750000 0.343506 0.271666 C\n0.421320 0.525713 0.860107 C\n0.250000 0.460391 0.469248 I\n0.750000 0.539609 0.530752 I\n0.750000 0.960391 0.030752 I\n0.250000 0.039609 0.969248 I\n0.250000 0.520941 0.797100 N\n0.750000 0.479059 0.202900 N\n0.250000 0.979059 0.297100 N\n0.750000 0.020941 0.702900 N\n0.053087 0.174008 0.981803 O\n0.053087 0.325992 0.481803 O\n0.250000 0.000725 0.837722 O\n0.553087 0.674008 0.518197 O\n0.946913 0.825992 0.018197 O\n0.553087 0.825992 0.018197 O\n0.946913 0.674008 0.518197 O\n0.446913 0.325992 0.481803 O\n0.750000 0.500725 0.662278 O\n0.250000 0.499275 0.337722 O\n0.446913 0.174008 0.981803 O\n0.750000 0.999275 0.162278 O\n",
"nsites": 84,
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"elements": [
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],
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"formula_full": "H48 C16 I4 N4 O12",
"formula_reduced": "H12C4INO3",
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"energy": -438.24281005000006,
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"spacegroup": 62
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{
"id": "mp-1080631",
"created_at": "2022-09-04T14:41:23.870391Z",
"structure_string": "Ce16 Se32\n1.0\n-11.387956 11.387956 8.773575\n11.387956 -11.387956 8.773575\n11.387956 11.387956 -8.773575\nCe Se\n16 32\ndirect\n0.453389 0.331820 0.500000 Ce\n0.831820 0.953389 0.500000 Ce\n0.331820 0.831820 0.878431 Ce\n0.953389 0.453389 0.121569 Ce\n0.546611 0.668180 0.500000 Ce\n0.168180 0.046611 0.500000 Ce\n0.668180 0.168180 0.121569 Ce\n0.046611 0.546611 0.878431 Ce\n0.604782 0.250000 0.354782 Ce\n0.895218 0.250000 0.645218 Ce\n0.250000 0.895218 0.645218 Ce\n0.250000 0.604782 0.354782 Ce\n0.395218 0.750000 0.645218 Ce\n0.104782 0.750000 0.354782 Ce\n0.750000 0.104782 0.354782 Ce\n0.750000 0.395218 0.645218 Ce\n0.722856 0.777144 0.500000 Se\n0.277144 0.222856 0.500000 Se\n0.777144 0.277144 0.054287 Se\n0.222856 0.722856 0.945713 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.731442 0.949151 0.361784 Se\n0.587367 0.369658 0.638216 Se\n0.949151 0.587367 0.217709 Se\n0.369658 0.731442 0.782291 Se\n0.268558 0.050849 0.638216 Se\n0.412633 0.630342 0.361784 Se\n0.050849 0.412633 0.782291 Se\n0.630342 0.268558 0.217709 Se\n0.869658 0.087367 0.638216 Se\n0.449151 0.231442 0.361784 Se\n0.087367 0.449151 0.217709 Se\n0.231442 0.869658 0.782291 Se\n0.130342 0.912633 0.361784 Se\n0.550849 0.768558 0.638216 Se\n0.912633 0.550849 0.782291 Se\n0.768558 0.130342 0.217709 Se\n0.905169 0.254929 0.500000 Se\n0.754929 0.405169 0.500000 Se\n0.254929 0.754929 0.349760 Se\n0.405169 0.905169 0.650240 Se\n0.094831 0.745071 0.500000 Se\n0.245071 0.594831 0.500000 Se\n0.745071 0.245071 0.650240 Se\n0.594831 0.094831 0.349760 Se\n",
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{
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"created_at": "2022-09-04T14:41:23.876605Z",
"structure_string": "Sn4 P4 Se12\n1.0\n7.903763 0.000000 0.000000\n0.000000 6.995851 0.000000\n0.000000 6.820758 9.880224\nSn P Se\n4 4 12\ndirect\n0.884155 0.801646 0.213562 Sn\n0.369164 0.255416 0.211510 Sn\n0.115845 0.801646 0.713562 Sn\n0.630836 0.255416 0.711510 Sn\n0.642303 0.874024 0.566188 P\n0.357697 0.874024 0.066188 P\n0.148335 0.124561 0.936019 P\n0.851665 0.124561 0.436019 P\n0.942470 0.901589 0.946075 Se\n0.744817 0.374637 0.232490 Se\n0.449452 0.705719 0.967505 Se\n0.240177 0.623942 0.266112 Se\n0.057530 0.901589 0.446075 Se\n0.554354 0.106467 0.059161 Se\n0.058413 0.275500 0.046577 Se\n0.255183 0.374637 0.732490 Se\n0.941587 0.275500 0.546577 Se\n0.550548 0.705719 0.467505 Se\n0.445646 0.106467 0.559161 Se\n0.759823 0.623942 0.766112 Se\n",
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},
{
"id": "mp-1095727",
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"structure_string": "Mn1 Tc2 As1\n1.0\n-4.979805 5.053828 7.141469\n4.979805 -5.053828 7.141469\n4.979805 5.053828 -7.141469\nMn Tc As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.268175 0.268175 Tc\n0.000000 0.731825 0.731825 Tc\n0.000000 0.500000 0.500000 As\n",
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},
{
"id": "mp-1204444",
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