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"structure_string": "K8 Cr4 H20 C16 S16 N16 O12\n1.0\n10.720997 0.000000 0.000000\n2.539154 12.733563 0.000000\n1.074910 5.041417 12.042690\nK Cr H C S N O\n8 4 20 16 16 16 12\ndirect\n0.820004 0.075372 0.858928 K\n0.179996 0.924628 0.141072 K\n0.276788 0.807585 0.673307 K\n0.723212 0.192415 0.326693 K\n0.458830 0.389569 0.835551 K\n0.541170 0.610431 0.164449 K\n0.029981 0.276851 0.520204 K\n0.970019 0.723149 0.479796 K\n0.396966 0.096439 0.513640 Cr\n0.603034 0.903561 0.486360 Cr\n0.106937 0.425898 0.958916 Cr\n0.893063 0.574102 0.041084 Cr\n0.522737 0.927334 0.667115 H\n0.477263 0.072666 0.332885 H\n0.896594 0.537965 0.862751 H\n0.103406 0.462035 0.137249 H\n0.043721 0.233895 0.788526 H\n0.956279 0.766105 0.211474 H\n0.921676 0.323823 0.743075 H\n0.078324 0.676177 0.256925 H\n0.992497 0.799493 0.689987 H\n0.007503 0.200507 0.310013 H\n0.023797 0.668122 0.756557 H\n0.976203 0.331878 0.243443 H\n0.485471 0.607032 0.621692 H\n0.514529 0.392968 0.378308 H\n0.359946 0.587883 0.588065 H\n0.640054 0.412117 0.411935 H\n0.602721 0.142455 0.013467 H\n0.397279 0.857545 0.986533 H\n0.520301 0.127580 0.930484 H\n0.479699 0.872420 0.069516 H\n0.289859 0.354041 0.345408 C\n0.710141 0.645959 0.654592 C\n0.177774 0.018283 0.422432 C\n0.822226 0.981717 0.577568 C\n0.283935 0.118100 0.733974 C\n0.716065 0.881900 0.266026 C\n0.576988 0.215220 0.596807 C\n0.423012 0.784780 0.403193 C\n0.949959 0.225424 0.030772 C\n0.050041 0.774576 0.969228 C\n0.316382 0.583930 0.922422 C\n0.683618 0.416070 0.077578 C\n0.162036 0.444873 0.707545 C\n0.837964 0.555127 0.292455 C\n0.307991 0.203259 0.090470 C\n0.692009 0.796741 0.909530 C\n0.249270 0.483720 0.257133 S\n0.750730 0.516280 0.742867 S\n0.068680 0.993524 0.361296 S\n0.931320 0.006476 0.638704 S\n0.270549 0.135545 0.849925 S\n0.729451 0.864455 0.150075 S\n0.647963 0.290637 0.638508 S\n0.352037 0.709363 0.361492 S\n0.886699 0.112066 0.088739 S\n0.113301 0.887934 0.911261 S\n0.431086 0.654132 0.902773 S\n0.568914 0.345868 0.097227 S\n0.181860 0.466808 0.577271 S\n0.818140 0.533192 0.422729 S\n0.389428 0.080259 0.163949 S\n0.610572 0.919741 0.836051 S\n0.320209 0.258997 0.410105 N\n0.679791 0.741003 0.589895 N\n0.256140 0.038444 0.467315 N\n0.743860 0.961556 0.532685 N\n0.290832 0.106628 0.647707 N\n0.709168 0.893372 0.352293 N\n0.527263 0.161600 0.562132 N\n0.472737 0.838400 0.437868 N\n0.995356 0.308530 0.986938 N\n0.004644 0.691470 0.013062 N\n0.232938 0.532037 0.933806 N\n0.767062 0.467963 0.066194 N\n0.150505 0.428361 0.803375 N\n0.849495 0.571639 0.196625 N\n0.249862 0.293090 0.034064 N\n0.750138 0.706910 0.965936 N\n0.478824 0.932541 0.601699 O\n0.521176 0.067459 0.398301 O\n0.961281 0.558738 0.896776 O\n0.038719 0.441262 0.103224 O\n0.965665 0.249028 0.746737 O\n0.034335 0.750972 0.253263 O\n0.040448 0.728875 0.684785 O\n0.959552 0.271125 0.315215 O\n0.400692 0.593172 0.649804 O\n0.599308 0.406828 0.350196 O\n0.589412 0.165683 0.933768 O\n0.410588 0.834317 0.066232 O\n",
"nsites": 92,
"nelements": 7,
"elements": [
"K",
"Cr",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cr-H-K-N-O-S",
"density": 1.6789370483172987,
"density_atomic": 0.05596019311274628,
"volume": 1644.0257776566675,
"volume_molar": 10.76147244143143,
"formula_full": "K8 Cr4 H20 C16 S16 N16 O12",
"formula_reduced": "K2CrH5C4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4G5",
"energy": -594.6136031899999,
"energy_per_atom": -6.463191339021739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.54960319,
"band_gap": 2.5372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4404687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.126000Z",
"spacegroup": 2
},
{
"id": "mp-1184906",
"created_at": "2022-09-04T14:47:17.592524Z",
"structure_string": "K6 Er2\n1.0\n4.298095 -7.444519 0.000000\n4.298095 7.444519 0.000000\n0.000000 0.000000 7.061734\nK Er\n6 2\ndirect\n0.172299 0.344599 0.250000 K\n0.655401 0.827701 0.250000 K\n0.172299 0.827701 0.250000 K\n0.827701 0.655401 0.750000 K\n0.344599 0.172299 0.750000 K\n0.827701 0.172299 0.750000 K\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Er"
],
"chemical_system": "Er-K",
"density": 2.0911714069321423,
"density_atomic": 0.01770255627518665,
"volume": 451.91213492784965,
"volume_molar": 34.018481096095286,
"formula_full": "K6 Er2",
"formula_reduced": "K3Er",
"formula_anonymous": "AB3",
"energy": -11.12812274,
"energy_per_atom": -1.3910153425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -11.12812274,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.1666863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.297000Z",
"spacegroup": 194
}
]
}