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{
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"created_at": "2022-09-04T14:39:35.035040Z",
"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.4671527200001,
"energy_per_atom": -6.4183394090000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.44715272,
"band_gap": 2.4515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
},
{
"id": "mp-862668",
"created_at": "2022-09-04T14:39:35.089586Z",
"structure_string": "Ce2 Hg6\n1.0\n3.435208 -5.949955 0.000000\n3.435208 5.949955 0.000000\n0.000000 0.000000 5.061236\nCe Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.836066 0.163934 0.250000 Hg\n0.836066 0.672131 0.250000 Hg\n0.327869 0.163934 0.250000 Hg\n0.163934 0.836066 0.750000 Hg\n0.163934 0.327869 0.750000 Hg\n0.672131 0.836066 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Hg"
],
"chemical_system": "Ce-Hg",
"density": 11.908661891760701,
"density_atomic": 0.03866666210184002,
"volume": 206.89657614949147,
"volume_molar": 15.574503804178706,
"formula_full": "Ce2 Hg6",
"formula_reduced": "CeHg3",
"formula_anonymous": "AB3",
"energy": -16.20762571,
"energy_per_atom": -2.02595321375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.20762571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2774516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.611000Z",
"spacegroup": 194
}
]
}