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{
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{
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{
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"structure_string": "Na5 Cu1 S1 O2\n1.0\n4.537474 0.000000 -0.000000\n0.000000 4.537474 -0.000000\n-0.000000 -0.000000 8.184879\nNa Cu S O\n5 1 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.738353 Na\n0.500000 0.000000 0.261647 Na\n0.000000 0.500000 0.261647 Na\n0.500000 0.000000 0.738353 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.221182 O\n0.000000 0.000000 0.778818 O\n",
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"structure_string": "Na1 Cu2 S2 O10\n1.0\n4.745296 -0.030012 2.157465\n1.040470 4.629920 2.157465\n-0.117672 -0.093554 7.826777\nNa Cu S O\n1 2 2 10\ndirect\n0.500000 0.500001 0.499999 Na\n-0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.078573 0.078573 0.700584 S\n0.921428 0.921428 0.299415 S\n0.169917 0.169917 0.818445 O\n0.830084 0.830084 0.181554 O\n0.201880 0.201880 0.491953 O\n0.798121 0.798121 0.508045 O\n0.752112 0.169836 0.748475 O\n0.169835 0.752112 0.748475 O\n0.247889 0.830165 0.251523 O\n0.830166 0.247890 0.251523 O\n0.656223 0.656223 0.953686 O\n0.343778 0.343778 0.046313 O\n",
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{
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{
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"structure_string": "Na3 Cu2 Sb1 O6\n1.0\n5.201294 0.025473 -1.156823\n-2.506213 4.557741 -1.156823\n-0.037152 -0.063180 5.850876\nNa Cu Sb O\n3 2 1 6\ndirect\n0.826889 0.173110 0.500001 Na\n0.173111 0.826889 0.500001 Na\n0.500000 0.500000 0.500001 Na\n0.333277 0.666723 0.000001 Cu\n0.666723 0.333276 0.000000 Cu\n0.000000 0.000000 0.000000 Sb\n0.035705 0.364568 0.226910 O\n0.254827 0.254827 0.824369 O\n0.745173 0.745172 0.175632 O\n0.364568 0.035704 0.226909 O\n0.964295 0.635431 0.773092 O\n0.635432 0.964295 0.773092 O\n",
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{
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"created_at": "2022-09-04T14:38:20.439971Z",
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"structure_string": "Na8 Cu4 Sb4 S12\n1.0\n0.000000 5.838598 -0.065706\n17.209558 0.000000 0.000000\n0.000000 -3.107589 -6.192253\nNa Cu Sb S\n8 4 4 12\ndirect\n0.846324 0.037420 0.692200 Na\n0.153676 0.537420 0.807800 Na\n0.568939 0.108152 0.122749 Na\n0.431062 0.608152 0.377251 Na\n0.431062 0.891848 0.877251 Na\n0.568938 0.391848 0.622749 Na\n0.153676 0.962580 0.307800 Na\n0.846325 0.462580 0.192201 Na\n0.867595 0.209099 0.895049 Cu\n0.867596 0.290901 0.395049 Cu\n0.132405 0.790901 0.104951 Cu\n0.132405 0.709099 0.604951 Cu\n0.743099 0.673136 0.012718 Sb\n0.256901 0.326864 0.987282 Sb\n0.743099 0.826864 0.512718 Sb\n0.256901 0.173136 0.487282 Sb\n0.710303 0.192880 0.532772 S\n0.655879 0.946239 0.302154 S\n0.923944 0.612338 0.373250 S\n0.655879 0.553761 0.802154 S\n0.710303 0.307120 0.032772 S\n0.289697 0.692880 0.967228 S\n0.076057 0.112338 0.126750 S\n0.344121 0.053761 0.697846 S\n0.344121 0.446239 0.197846 S\n0.289698 0.807120 0.467228 S\n0.923943 0.887663 0.873250 S\n0.076057 0.387663 0.626750 S\n",
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{
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"structure_string": "Na2 Cu2 Te1 O6\n1.0\n5.270952 -0.004142 0.003565\n-2.015125 4.870479 0.003459\n-1.410041 -2.107642 5.412929\nNa Cu Te O\n2 2 1 6\ndirect\n0.815522 0.184484 0.499995 Na\n0.184480 0.815518 0.500007 Na\n0.335507 0.664475 0.000005 Cu\n0.664494 0.335526 -0.000004 Cu\n0.000000 0.000000 0.000000 Te\n0.756756 0.756761 0.161660 O\n0.025120 0.354094 0.218477 O\n0.243246 0.243240 0.838341 O\n0.354084 0.025104 0.218477 O\n0.974881 0.645908 0.781524 O\n0.645918 0.974898 0.781524 O\n",
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{
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{
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"updated_at": "2022-09-04T14:36:31.863150Z",
"structure_string": "Na4 Er4 P16 O48\n1.0\n7.167550 -0.002679 0.000000\n-0.118782 9.630544 0.000000\n0.000000 0.000000 12.984137\nNa Er P O\n4 4 16 48\ndirect\n0.499929 0.060918 0.779228 Na\n-0.000071 0.560918 0.720773 Na\n0.500071 0.939081 0.220773 Na\n0.000071 0.439081 0.279227 Na\n0.986136 0.023594 0.216146 Er\n0.513864 0.476406 0.716146 Er\n0.013864 0.976406 0.783854 Er\n0.486136 0.523594 0.283854 Er\n0.150123 0.305422 0.870075 P\n0.650123 0.805421 0.629925 P\n0.849878 0.694578 0.129925 P\n0.375266 0.761628 0.884800 P\n0.749443 0.246356 0.896448 P\n0.750557 0.253644 0.396448 P\n0.730806 0.800663 0.408700 P\n0.250557 0.753643 0.103552 P\n0.124735 0.738372 0.384800 P\n0.230806 0.300663 0.091300 P\n0.269195 0.199337 0.591300 P\n0.769195 0.699337 0.908701 P\n0.249443 0.746356 0.603552 P\n0.624735 0.238372 0.115200 P\n0.875266 0.261628 0.615201 P\n0.349877 0.194578 0.370075 P\n0.413282 0.205532 0.079892 O\n0.433243 0.294398 0.609398 O\n0.727123 0.893276 0.715469 O\n0.272878 0.106723 0.284532 O\n0.129332 0.854202 0.308571 O\n0.370668 0.645798 0.808571 O\n0.870668 0.145798 0.691430 O\n0.629332 0.354202 0.191430 O\n0.913282 0.705532 0.420108 O\n0.586718 0.794467 0.920108 O\n0.086718 0.294468 0.579892 O\n0.227123 0.393277 0.784532 O\n0.205315 0.602505 0.352801 O\n0.930668 0.339119 0.870853 O\n0.787153 0.093273 0.891861 O\n0.287154 0.593273 0.608140 O\n0.212847 0.906726 0.108140 O\n0.909351 0.202315 0.330996 O\n0.590649 0.297685 0.830996 O\n0.090649 0.797685 0.669004 O\n0.712847 0.406727 0.391861 O\n0.409351 0.702315 0.169004 O\n0.236880 0.082420 0.665486 O\n0.736880 0.582420 0.834514 O\n0.763121 0.917579 0.334514 O\n0.705315 0.102505 0.147199 O\n0.794685 0.397494 0.647199 O\n0.294685 0.897494 0.852801 O\n0.263120 0.417580 0.165486 O\n0.430668 0.839119 0.629148 O\n0.566757 0.705601 0.390602 O\n0.933243 0.794398 0.890602 O\n0.569332 0.160880 0.370853 O\n0.216688 0.797992 0.487646 O\n0.283313 0.702007 0.987646 O\n0.783313 0.202008 0.512354 O\n0.716687 0.297992 0.012354 O\n0.780918 0.629866 0.021988 O\n0.772878 0.606723 0.215469 O\n0.719082 0.870133 0.521988 O\n0.280918 0.129866 0.478013 O\n0.323698 0.348306 0.368941 O\n0.176303 0.151693 0.868942 O\n0.676303 0.651693 0.631059 O\n0.823698 0.848306 0.131059 O\n0.066757 0.205602 0.109398 O\n0.219082 0.370134 0.978013 O\n0.069332 0.660880 0.129147 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Er",
"P",
"O"
],
"chemical_system": "Er-Na-O-P",
"density": 3.7509753389052602,
"density_atomic": 0.0803340862656353,
"volume": 896.2571599049805,
"volume_molar": 7.4963705195911405,
"formula_full": "Na4 Er4 P16 O48",
"formula_reduced": "NaEr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 2.755947388888889,
"spacegroup": 14
}
]
}