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"structure_string": "Li12 H36 C12 N24 O12\n1.0\n7.766350 0.000000 0.000000\n0.000000 9.471576 0.000000\n-5.869945 0.000000 13.336843\nLi H C N O\n12 36 12 24 12\ndirect\n0.109992 0.567425 0.135446 Li\n0.109992 0.932575 0.635446 Li\n0.890008 0.432575 0.864554 Li\n0.890008 0.067425 0.364554 Li\n0.111311 0.650070 0.948161 Li\n0.111311 0.849930 0.448161 Li\n0.888689 0.349930 0.051839 Li\n0.888689 0.150070 0.551839 Li\n0.801461 0.689218 0.774679 Li\n0.801461 0.810782 0.274679 Li\n0.198539 0.310782 0.225321 Li\n0.198539 0.189218 0.725321 Li\n0.548088 0.749268 0.864571 H\n0.548088 0.750732 0.364571 H\n0.451912 0.250732 0.135429 H\n0.451912 0.249268 0.635429 H\n0.528760 0.733529 0.980275 H\n0.528760 0.766471 0.480275 H\n0.471240 0.266471 0.019725 H\n0.471240 0.233529 0.519725 H\n0.739623 0.588744 0.096281 H\n0.739623 0.911256 0.596281 H\n0.260377 0.411256 0.903719 H\n0.260377 0.088744 0.403719 H\n0.990615 0.901210 0.124221 H\n0.990615 0.598790 0.624221 H\n0.009385 0.098790 0.875779 H\n0.009385 0.401210 0.375779 H\n0.049680 0.055733 0.086149 H\n0.049680 0.444267 0.586149 H\n0.950320 0.944267 0.913851 H\n0.950320 0.555733 0.413851 H\n0.856485 0.260940 0.218752 H\n0.856485 0.239060 0.718752 H\n0.143515 0.739060 0.781248 H\n0.143515 0.760940 0.281248 H\n0.694240 0.052658 0.959184 H\n0.694240 0.447342 0.459184 H\n0.305760 0.947342 0.040816 H\n0.305760 0.552658 0.540816 H\n0.456570 0.050479 0.876125 H\n0.456570 0.449521 0.376125 H\n0.543430 0.949521 0.123875 H\n0.543430 0.550479 0.623875 H\n0.488371 0.386112 0.782637 H\n0.488371 0.113888 0.282637 H\n0.511629 0.613888 0.217363 H\n0.511629 0.886112 0.717363 H\n0.755707 0.630554 0.969259 C\n0.755707 0.869446 0.469259 C\n0.244293 0.369446 0.030741 C\n0.244293 0.130554 0.530741 C\n0.899591 0.078915 0.173466 C\n0.899591 0.421085 0.673466 C\n0.100409 0.921085 0.826534 C\n0.100409 0.578915 0.326534 C\n0.603893 0.231380 0.871270 C\n0.603893 0.268620 0.371270 C\n0.396107 0.768620 0.128730 C\n0.396107 0.731380 0.628730 C\n0.601567 0.716541 0.937108 N\n0.601567 0.783459 0.437108 N\n0.398433 0.283459 0.062892 N\n0.398433 0.216541 0.562892 N\n0.821347 0.565918 0.057915 N\n0.821347 0.934082 0.557915 N\n0.178653 0.434082 0.942085 N\n0.178653 0.065918 0.442085 N\n0.957882 0.004960 0.108423 N\n0.957882 0.495040 0.608423 N\n0.042118 0.995040 0.891577 N\n0.042118 0.504960 0.391577 N\n0.918578 0.219207 0.174775 N\n0.918578 0.280793 0.674775 N\n0.081422 0.780793 0.825225 N\n0.081422 0.719207 0.325225 N\n0.579369 0.104412 0.910464 N\n0.579369 0.395588 0.410464 N\n0.420631 0.895588 0.089536 N\n0.420631 0.604412 0.589536 N\n0.454194 0.287231 0.798236 N\n0.454194 0.212769 0.298236 N\n0.545806 0.712769 0.201764 N\n0.545806 0.787231 0.701764 N\n0.838542 0.616943 0.908011 O\n0.838542 0.883057 0.408011 O\n0.161458 0.383057 0.091989 O\n0.161458 0.116943 0.591989 O\n0.825988 0.006657 0.223700 O\n0.825988 0.493343 0.723700 O\n0.174012 0.993343 0.776300 O\n0.174012 0.506657 0.276300 O\n0.772340 0.285982 0.912137 O\n0.772340 0.214018 0.412137 O\n0.227660 0.714018 0.087863 O\n0.227660 0.785982 0.587863 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Li-N-O",
"density": 1.340309727326137,
"density_atomic": 0.09785409106029146,
"volume": 981.0524931538214,
"volume_molar": 6.1542043820013,
"formula_full": "Li12 H36 C12 N24 O12",
"formula_reduced": "LiH3CN2O",
"formula_anonymous": "ABCD2E3",
"energy": -599.24788855,
"energy_per_atom": -6.242165505729166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.33988855,
"band_gap": 4.0558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1885679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.642000Z",
"spacegroup": 14
},
{
"id": "mp-1102042",
"created_at": "2022-09-04T14:40:11.493343Z",
"structure_string": "Ti4 Cu4 Ge4\n1.0\n3.804736 0.000000 0.000000\n0.000000 6.297714 0.000000\n0.000000 0.000000 7.340178\nTi Cu Ge\n4 4 4\ndirect\n0.250000 0.024969 0.819284 Ti\n0.250000 0.524969 0.680716 Ti\n0.750000 0.975031 0.180716 Ti\n0.750000 0.475031 0.319284 Ti\n0.250000 0.149387 0.437328 Cu\n0.250000 0.649387 0.062672 Cu\n0.750000 0.850613 0.562672 Cu\n0.750000 0.350613 0.937328 Cu\n0.250000 0.761082 0.376557 Ge\n0.250000 0.261082 0.123443 Ge\n0.750000 0.238918 0.623443 Ge\n0.750000 0.738918 0.876557 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Ti",
"density": 6.950850313532915,
"density_atomic": 0.06822871510529727,
"volume": 175.87902661629226,
"volume_molar": 8.82640212512582,
"formula_full": "Ti4 Cu4 Ge4",
"formula_reduced": "TiCuGe",
"formula_anonymous": "ABC",
"energy": -71.5511908,
"energy_per_atom": -5.962599233333333,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:53.640000Z",
"spacegroup": 62
}
]
}