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{
"id": "mp-559301",
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"structure_string": "Sb2 P2 Cl8 F12\n1.0\n8.716101 0.000000 0.000000\n0.000000 8.716101 0.000000\n0.000000 0.000000 6.943412\nSb P Cl F\n2 2 8 12\ndirect\n0.000000 0.500000 0.146718 Sb\n0.500000 0.000000 0.853282 Sb\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.046879 0.176977 0.662352 Cl\n0.453121 0.323023 0.337648 Cl\n0.323023 0.546879 0.662352 Cl\n0.823023 0.046879 0.337648 Cl\n0.546879 0.676977 0.337648 Cl\n0.176977 0.953121 0.337648 Cl\n0.676977 0.453121 0.662352 Cl\n0.953121 0.823023 0.662352 Cl\n0.290756 0.930203 0.853544 F\n0.790756 0.430203 0.146456 F\n0.209244 0.569797 0.146456 F\n0.930203 0.709244 0.146456 F\n0.569797 0.790756 0.853544 F\n0.709244 0.069797 0.853544 F\n0.430203 0.209244 0.853544 F\n0.000000 0.500000 0.868781 F\n0.069797 0.290756 0.146456 F\n0.500000 0.000000 0.576804 F\n0.000000 0.500000 0.423196 F\n0.500000 0.000000 0.131219 F\n",
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{
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"structure_string": "Cs4 Pu4 P8 S28\n1.0\n12.762490 0.000000 0.000000\n0.000000 9.142034 0.000000\n0.000000 0.225264 10.279136\nCs Pu P S\n4 4 8 28\ndirect\n0.302470 0.133996 0.898168 Cs\n0.802470 0.366004 0.101832 Cs\n0.197530 0.633996 0.898168 Cs\n0.697530 0.866004 0.101832 Cs\n0.859021 0.605660 0.634786 Pu\n0.359021 0.894340 0.365214 Pu\n0.140979 0.394340 0.365214 Pu\n0.640979 0.105660 0.634786 Pu\n0.393998 0.524401 0.239820 P\n0.466744 0.800350 0.676486 P\n0.533256 0.199650 0.323514 P\n0.893998 0.975599 0.760180 P\n0.033256 0.300350 0.676486 P\n0.106002 0.024401 0.239820 P\n0.606002 0.475599 0.760180 P\n0.966744 0.699650 0.323514 P\n0.171759 0.077410 0.414982 S\n0.943143 0.324802 0.513776 S\n0.056857 0.675198 0.486224 S\n0.686195 0.147580 0.359995 S\n0.047015 0.074512 0.736322 S\n0.936795 0.786166 0.852201 S\n0.813805 0.647580 0.359995 S\n0.186195 0.352420 0.640005 S\n0.547015 0.425488 0.263678 S\n0.443143 0.175198 0.486224 S\n0.709039 0.611352 0.845298 S\n0.452985 0.574512 0.736322 S\n0.436795 0.713834 0.147799 S\n0.290961 0.388648 0.154702 S\n0.313805 0.852420 0.640005 S\n0.970702 0.425772 0.818044 S\n0.029298 0.574228 0.181956 S\n0.790961 0.111352 0.845298 S\n0.556857 0.824802 0.513776 S\n0.563205 0.286166 0.852201 S\n0.470702 0.074228 0.181956 S\n0.328241 0.577410 0.414982 S\n0.952985 0.925488 0.263678 S\n0.063205 0.213834 0.147799 S\n0.529298 0.925772 0.818044 S\n0.828241 0.922590 0.585018 S\n0.671759 0.422590 0.585018 S\n0.209039 0.888648 0.154702 S\n",
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"density": 3.673579553789219,
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"volume": 1199.3194006463807,
"volume_molar": 16.41470510657123,
"formula_full": "Cs4 Pu4 P8 S28",
"formula_reduced": "CsPuP2S7",
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"spacegroup": 14
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{
"id": "mp-569916",
"created_at": "2022-09-04T14:40:18.711251Z",
"structure_string": "Al6 Pt4\n1.0\n2.064995 -3.576676 0.000000\n2.064995 3.576676 0.000000\n0.000000 0.000000 11.131275\nAl Pt\n6 4\ndirect\n0.333333 0.666667 0.333917 Al\n0.666667 0.333333 0.666083 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.773199 Al\n0.000000 0.000000 0.226801 Al\n0.333333 0.666667 0.587759 Pt\n0.333333 0.666667 0.103048 Pt\n0.666667 0.333333 0.412241 Pt\n0.666667 0.333333 0.896952 Pt\n",
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"density": 9.515471537568265,
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"formula_full": "Al6 Pt4",
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"updated_at": "2021-11-28T01:34:51.769000Z",
"spacegroup": 164
},
{
"id": "mp-1105693",
"created_at": "2022-09-04T14:40:18.716785Z",
"structure_string": "Zr10 Sb6 As2\n1.0\n4.340557 -7.518065 0.000000\n4.340557 7.518065 0.000000\n0.000000 0.000000 5.945349\nZr Sb As\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.736298 0.736298 0.750000 Zr\n0.263702 0.000000 0.750000 Zr\n0.000000 0.263702 0.750000 Zr\n0.263702 0.263702 0.250000 Zr\n0.736298 0.000000 0.250000 Zr\n0.000000 0.736298 0.250000 Zr\n0.394680 0.394680 0.750000 Sb\n0.605320 0.000000 0.750000 Sb\n0.000000 0.605320 0.750000 Sb\n0.605320 0.605320 0.250000 Sb\n0.394680 0.000000 0.250000 Sb\n0.000000 0.394680 0.250000 Sb\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n",
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"elements": [
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"chemical_system": "As-Sb-Zr",
"density": 7.671566720750906,
"density_atomic": 0.046388851046603286,
"volume": 388.0242686312018,
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"formula_full": "Zr10 Sb6 As2",
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"spacegroup": 193
},
{
"id": "mp-1198353",
"created_at": "2022-09-04T14:40:19.873357Z",
"structure_string": "Li4 C6 S2 N12 O14\n1.0\n4.495850 8.512904 0.000000\n-4.495850 8.512904 0.000000\n0.000000 3.058023 7.452836\nLi C S N O\n4 6 2 12 14\ndirect\n0.234313 0.614278 0.670314 Li\n0.385722 0.765687 0.829686 Li\n0.765687 0.385722 0.329686 Li\n0.614278 0.234313 0.170314 Li\n0.419696 0.094375 0.755388 C\n0.905625 0.580304 0.744612 C\n0.580304 0.905625 0.244612 C\n0.094375 0.419696 0.255388 C\n0.035458 0.964542 0.750000 C\n0.964542 0.035458 0.250000 C\n0.608009 0.391991 0.750000 S\n0.391991 0.608009 0.250000 S\n0.338161 0.170538 0.894960 N\n0.829462 0.661839 0.605040 N\n0.661839 0.829462 0.105040 N\n0.170538 0.338161 0.394960 N\n0.522351 0.132861 0.615622 N\n0.867139 0.477649 0.884378 N\n0.477649 0.867139 0.384378 N\n0.132861 0.522351 0.115622 N\n0.901384 0.972916 0.715580 N\n0.027084 0.098616 0.784420 N\n0.098616 0.027084 0.284420 N\n0.972916 0.901384 0.215580 N\n0.677548 0.269392 0.911366 O\n0.730608 0.322452 0.588634 O\n0.322452 0.730608 0.088634 O\n0.269392 0.677548 0.411366 O\n0.582575 0.562140 0.742812 O\n0.437860 0.417425 0.757188 O\n0.417425 0.437860 0.257188 O\n0.562140 0.582575 0.242812 O\n0.400083 0.971193 0.754344 O\n0.028807 0.599917 0.745656 O\n0.599917 0.028807 0.245656 O\n0.971193 0.400083 0.254344 O\n0.179890 0.820110 0.750000 O\n0.820110 0.179890 0.250000 O\n",
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{
"id": "mp-638749",
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"structure_string": "Te6 Pd8 Br8\n1.0\n-8.627045 0.000000 0.000000\n-0.185190 -8.717374 0.000000\n1.262186 2.640465 8.518069\nTe Pd Br\n6 8 8\ndirect\n0.152651 0.279795 0.971146 Te\n0.193298 0.476303 0.709097 Te\n0.806702 0.523697 0.290903 Te\n0.385374 0.146761 0.698231 Te\n0.614626 0.853239 0.301769 Te\n0.847349 0.720205 0.028854 Te\n0.215589 0.576889 0.009124 Pd\n0.444020 0.212654 0.996061 Pd\n0.555980 0.787346 0.003939 Pd\n0.784411 0.423111 0.990876 Pd\n0.921737 0.815070 0.336474 Pd\n0.485210 0.423082 0.703746 Pd\n0.078263 0.184930 0.663526 Pd\n0.514790 0.576918 0.296254 Pd\n0.460542 0.288309 0.296470 Br\n0.539458 0.711691 0.703530 Br\n0.268748 0.864659 0.010720 Br\n0.221090 0.657093 0.312264 Br\n0.023526 0.104382 0.357957 Br\n0.976474 0.895618 0.642043 Br\n0.731252 0.135341 0.989280 Br\n0.778910 0.342907 0.687736 Br\n",
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{
"id": "mp-15503",
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"structure_string": "Ba32 Ti8 As32\n1.0\n13.606511 0.000000 0.000000\n0.000000 13.606511 0.000000\n0.000000 0.000000 13.606511\nBa Ti As\n32 8 32\ndirect\n0.148357 0.148357 0.148357 Ba\n0.351643 0.648357 0.351643 Ba\n0.648357 0.351643 0.351643 Ba\n0.351643 0.351643 0.648357 Ba\n0.148357 0.851643 0.851643 Ba\n0.851643 0.851643 0.148357 Ba\n0.851643 0.148357 0.851643 Ba\n0.648357 0.648357 0.648357 Ba\n0.907289 0.863572 0.648235 Ba\n0.907289 0.136428 0.351765 Ba\n0.863572 0.648235 0.907289 Ba\n0.136428 0.648235 0.092711 Ba\n0.648235 0.907289 0.863572 Ba\n0.351765 0.092711 0.863572 Ba\n0.592711 0.851765 0.363572 Ba\n0.592711 0.148235 0.636428 Ba\n0.407289 0.851765 0.636428 Ba\n0.148235 0.636428 0.592711 Ba\n0.636428 0.407289 0.851765 Ba\n0.636428 0.592711 0.148235 Ba\n0.851765 0.363572 0.592711 Ba\n0.363572 0.592711 0.851765 Ba\n0.851765 0.636428 0.407289 Ba\n0.148235 0.363572 0.407289 Ba\n0.363572 0.407289 0.148235 Ba\n0.351765 0.907289 0.136428 Ba\n0.648235 0.092711 0.136428 Ba\n0.863572 0.351765 0.092711 Ba\n0.136428 0.351765 0.907289 Ba\n0.092711 0.136428 0.648235 Ba\n0.092711 0.863572 0.351765 Ba\n0.407289 0.148235 0.363572 Ba\n0.000000 0.000000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.500000 0.750000 0.000000 Ti\n0.500000 0.250000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.604780 0.851356 0.111519 As\n0.648644 0.104780 0.388481 As\n0.895220 0.611519 0.648644 As\n0.104780 0.611519 0.351356 As\n0.611519 0.648644 0.895220 As\n0.388481 0.351356 0.895220 As\n0.851356 0.888481 0.395220 As\n0.851356 0.111519 0.604780 As\n0.148644 0.888481 0.604780 As\n0.394193 0.394193 0.394193 As\n0.604780 0.148644 0.888481 As\n0.648644 0.895220 0.611519 As\n0.888481 0.395220 0.851356 As\n0.395220 0.851356 0.888481 As\n0.888481 0.604780 0.148644 As\n0.111519 0.395220 0.148644 As\n0.395220 0.148644 0.111519 As\n0.388481 0.648644 0.104780 As\n0.611519 0.351356 0.104780 As\n0.895220 0.388481 0.351356 As\n0.104780 0.388481 0.648644 As\n0.351356 0.104780 0.611519 As\n0.351356 0.895220 0.388481 As\n0.148644 0.111519 0.395220 As\n0.105807 0.894193 0.105807 As\n0.105807 0.105807 0.894193 As\n0.894193 0.105807 0.105807 As\n0.605807 0.605807 0.394193 As\n0.394193 0.605807 0.605807 As\n0.605807 0.394193 0.605807 As\n0.894193 0.894193 0.894193 As\n0.111519 0.604780 0.851356 As\n",
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{
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