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{
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{
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{
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"created_at": "2022-09-04T14:41:02.330226Z",
"structure_string": "Cd2 H16 C4 S4 N12 O12\n1.0\n4.453742 0.000000 0.000000\n0.000000 12.248889 0.000000\n-1.998720 0.000000 11.393255\nCd H C S N O\n2 16 4 4 12 12\ndirect\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.994457 0.279180 0.327168 H\n0.994457 0.220820 0.827168 H\n0.005543 0.720820 0.672832 H\n0.005543 0.779180 0.172832 H\n0.151713 0.311444 0.201728 H\n0.151713 0.188556 0.701728 H\n0.848287 0.688556 0.798272 H\n0.848287 0.811444 0.298272 H\n0.740239 0.414203 0.416361 H\n0.740239 0.085797 0.916361 H\n0.259761 0.585797 0.583639 H\n0.259761 0.914203 0.083639 H\n0.698586 0.544441 0.353996 H\n0.698586 0.955559 0.853996 H\n0.301414 0.455559 0.646004 H\n0.301414 0.044441 0.146004 H\n0.921670 0.435582 0.265638 C\n0.921670 0.064418 0.765638 C\n0.078330 0.564418 0.734362 C\n0.078330 0.935582 0.234362 C\n0.969702 0.529413 0.156525 S\n0.969702 0.970587 0.656525 S\n0.030298 0.470587 0.843475 S\n0.030298 0.029413 0.343475 S\n0.035200 0.334829 0.266040 N\n0.035200 0.165171 0.766040 N\n0.964800 0.665171 0.733960 N\n0.964800 0.834829 0.233960 N\n0.778616 0.466832 0.351485 N\n0.778616 0.033168 0.851485 N\n0.221384 0.533168 0.648515 N\n0.221384 0.966832 0.148515 N\n0.543678 0.249702 0.027041 N\n0.543678 0.250298 0.527041 N\n0.456322 0.750298 0.972959 N\n0.456322 0.749702 0.472959 N\n0.694179 0.284891 0.951826 O\n0.694179 0.215109 0.451826 O\n0.305821 0.715109 0.048174 O\n0.305821 0.784891 0.548174 O\n0.397999 0.318544 0.080331 O\n0.397999 0.181456 0.580331 O\n0.602001 0.681456 0.919669 O\n0.602001 0.818544 0.419669 O\n0.533650 0.149256 0.049530 O\n0.533650 0.350744 0.549530 O\n0.466350 0.850744 0.950470 O\n0.466350 0.649256 0.450470 O\n",
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{
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"structure_string": "Al4 B4 P8 H20 N4 O36\n1.0\n8.484833 0.000000 0.000000\n0.000000 9.394884 0.000000\n0.000000 2.418748 9.242701\nAl B P H N O\n4 4 8 20 4 36\ndirect\n0.345288 0.703185 0.066647 Al\n0.845288 0.296815 0.433353 Al\n0.654712 0.296815 0.933353 Al\n0.154712 0.703185 0.566647 Al\n0.948608 0.835329 0.303184 B\n0.551392 0.835329 0.803184 B\n0.051392 0.164671 0.696816 B\n0.448608 0.164671 0.196816 B\n0.737300 0.086372 0.726274 P\n0.762700 0.086372 0.226274 P\n0.262700 0.913628 0.273726 P\n0.237300 0.913628 0.773726 P\n0.564515 0.427233 0.203972 P\n0.064515 0.572767 0.296028 P\n0.435485 0.572767 0.796028 P\n0.935485 0.427233 0.703972 P\n0.656612 0.775998 0.394044 H\n0.156612 0.224002 0.105956 H\n0.343388 0.224002 0.605956 H\n0.843388 0.775998 0.894044 H\n0.554732 0.643493 0.345019 H\n0.054732 0.356507 0.154981 H\n0.445268 0.356507 0.654981 H\n0.945268 0.643493 0.845019 H\n0.512594 0.685298 0.503893 H\n0.012594 0.314702 0.996107 H\n0.487406 0.314702 0.496107 H\n0.987406 0.685298 0.003893 H\n0.315084 0.401258 0.516330 H\n0.815084 0.598742 0.983670 H\n0.565479 0.885757 0.003722 H\n0.065479 0.114243 0.496278 H\n0.434521 0.114243 0.996278 H\n0.934521 0.885757 0.503722 H\n0.684916 0.598742 0.483670 H\n0.184916 0.401258 0.016330 H\n0.897881 0.675758 0.933552 N\n0.602119 0.675758 0.433552 N\n0.102119 0.324242 0.066448 N\n0.397881 0.324242 0.566448 N\n0.697971 0.917081 0.758996 O\n0.571655 0.692046 0.770506 O\n0.928345 0.692046 0.270506 O\n0.428345 0.307954 0.229494 O\n0.217741 0.842063 0.934527 O\n0.717741 0.157937 0.565473 O\n0.782259 0.157937 0.065473 O\n0.282259 0.842063 0.434527 O\n0.133822 0.842940 0.679273 O\n0.633822 0.157060 0.820727 O\n0.485747 0.576512 0.195721 O\n0.366178 0.842940 0.179273 O\n0.197971 0.082919 0.741004 O\n0.071655 0.307954 0.729494 O\n0.802029 0.917081 0.258996 O\n0.302029 0.082919 0.241004 O\n0.415008 0.917492 0.727464 O\n0.915008 0.082508 0.772536 O\n0.985747 0.423488 0.304279 O\n0.084992 0.917492 0.227464 O\n0.966406 0.804437 0.464026 O\n0.466406 0.195563 0.035974 O\n0.033594 0.195563 0.535974 O\n0.533594 0.804437 0.964026 O\n0.843907 0.422589 0.565974 O\n0.667371 0.392262 0.341015 O\n0.167371 0.607738 0.158985 O\n0.332629 0.607738 0.658985 O\n0.514253 0.423488 0.804279 O\n0.014253 0.576512 0.695721 O\n0.832629 0.392262 0.841015 O\n0.656093 0.422589 0.065974 O\n0.156093 0.577411 0.434026 O\n0.343907 0.577411 0.934026 O\n0.584992 0.082508 0.272536 O\n0.866178 0.157060 0.320727 O\n",
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{
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{
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"structure_string": "Li4 P4 H16 N4 O12 F4\n1.0\n5.070609 0.000000 0.000000\n0.000000 5.526439 0.000000\n0.000000 0.036474 14.528363\nLi P H N O F\n4 4 16 4 12 4\ndirect\n0.445019 0.815314 0.745336 Li\n0.945019 0.184686 0.754664 Li\n0.554981 0.184686 0.254664 Li\n0.054981 0.815314 0.245336 Li\n0.440816 0.298161 0.855974 P\n0.940816 0.701839 0.644026 P\n0.559184 0.701839 0.144026 P\n0.059184 0.298161 0.355974 P\n0.520493 0.273518 0.516585 H\n0.020493 0.726482 0.983415 H\n0.479507 0.726482 0.483415 H\n0.979507 0.273518 0.016585 H\n0.274738 0.298316 0.597037 H\n0.774738 0.701684 0.902963 H\n0.725262 0.701684 0.402963 H\n0.225262 0.298316 0.097037 H\n0.506524 0.067094 0.601990 H\n0.006524 0.932906 0.898010 H\n0.493476 0.932906 0.398010 H\n0.993476 0.067094 0.101990 H\n0.590527 0.355394 0.624381 H\n0.090527 0.644606 0.875619 H\n0.409473 0.644606 0.375619 H\n0.909473 0.355394 0.124381 H\n0.470091 0.248112 0.584597 N\n0.970091 0.751888 0.915403 N\n0.529909 0.751888 0.415403 N\n0.029909 0.248112 0.084597 N\n0.579124 0.127071 0.789736 O\n0.079124 0.872929 0.710264 O\n0.420876 0.872929 0.210264 O\n0.920876 0.127071 0.289736 O\n0.495957 0.565821 0.839670 O\n0.995957 0.434179 0.660330 O\n0.504043 0.434179 0.160330 O\n0.004043 0.565821 0.339670 O\n0.149004 0.239561 0.871969 O\n0.649004 0.760439 0.628031 O\n0.850996 0.760439 0.128031 O\n0.350996 0.239561 0.371969 O\n0.578772 0.244723 0.955109 F\n0.078772 0.755277 0.544891 F\n0.421228 0.755277 0.044891 F\n0.921228 0.244723 0.455109 F\n",
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"chemical_system": "F-H-Li-N-O-P",
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"volume_molar": 5.572119374382083,
"formula_full": "Li4 P4 H16 N4 O12 F4",
"formula_reduced": "LiPH4NO3F",
"formula_anonymous": "ABCDE3F4",
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"updated_at": "2021-11-28T01:35:18.039000Z",
"spacegroup": 14
},
{
"id": "mp-1232413",
"created_at": "2022-09-04T14:41:14.088038Z",
"structure_string": "Na6 Cu2 P4 H12 N2 O26\n1.0\n7.088369 0.000000 -2.205752\n0.000000 8.471748 0.000000\n-0.040892 0.000000 10.105809\nNa Cu P H N O\n6 2 4 12 2 26\ndirect\n0.961699 0.465776 0.177377 Na\n0.038301 0.965776 0.822623 Na\n0.038301 0.534224 0.822623 Na\n0.961699 0.034224 0.177377 Na\n0.157190 0.750000 0.427862 Na\n0.842810 0.250000 0.572138 Na\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.671997 0.750000 0.240672 P\n0.328003 0.250000 0.759328 P\n0.274202 0.750000 0.122933 P\n0.725798 0.250000 0.877067 P\n0.196344 0.398124 0.477519 H\n0.803656 0.898124 0.522481 H\n0.803656 0.601876 0.522481 H\n0.196344 0.101876 0.477519 H\n0.320384 0.438123 0.383024 H\n0.679616 0.938123 0.616976 H\n0.679616 0.561877 0.616976 H\n0.320384 0.061877 0.383024 H\n0.263534 0.250000 0.139902 H\n0.736466 0.750000 0.860098 H\n0.086008 0.250000 0.008812 H\n0.913992 0.750000 0.991188 H\n0.620395 0.250000 0.279863 N\n0.379605 0.750000 0.720137 N\n0.811705 0.750000 0.386263 O\n0.188295 0.250000 0.613737 O\n0.685211 0.599273 0.159234 O\n0.314789 0.099273 0.840766 O\n0.314789 0.400727 0.840766 O\n0.685211 0.900727 0.159234 O\n0.460691 0.750000 0.260106 O\n0.539309 0.250000 0.739894 O\n0.281889 0.597534 0.041578 O\n0.718111 0.097533 0.958422 O\n0.718111 0.402467 0.958422 O\n0.281889 0.902466 0.041578 O\n0.104291 0.750000 0.177651 O\n0.895709 0.250000 0.822349 O\n0.799185 0.250000 0.307336 O\n0.200815 0.750000 0.692664 O\n0.546951 0.250000 0.378677 O\n0.453049 0.750000 0.621323 O\n0.514592 0.250000 0.155498 O\n0.485408 0.750000 0.844502 O\n0.203347 0.469478 0.401630 O\n0.796653 0.969478 0.598370 O\n0.796653 0.530522 0.598370 O\n0.203347 0.030522 0.401630 O\n0.123540 0.250000 0.110790 O\n0.876460 0.750000 0.889210 O\n",
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],
"chemical_system": "Cu-H-N-Na-O-P",
"density": 2.3151130031476863,
"density_atomic": 0.08579462851520943,
"volume": 606.0985506893545,
"volume_molar": 7.019251512852477,
"formula_full": "Na6 Cu2 P4 H12 N2 O26",
"formula_reduced": "Na3CuP2H6NO13",
"formula_anonymous": "ABC2D3E6F13",
"energy": -317.21968132,
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"total_magnetization": 0.0004578,
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"updated_at": "2021-11-28T01:35:17.693000Z",
"spacegroup": 11
}
]
}