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H\n0.059108 0.527533 0.736615 H\n0.559108 0.527533 0.763385 H\n0.059108 0.972467 0.236615 H\n0.440892 0.027533 0.736615 H\n0.940892 0.472467 0.263385 H\n0.450087 0.474531 0.150600 H\n0.950087 0.025469 0.849400 H\n0.549913 0.974530 0.349400 H\n0.049913 0.525470 0.650600 H\n0.549913 0.525470 0.849400 H\n0.049913 0.974530 0.150600 H\n0.450087 0.025469 0.650600 H\n0.950087 0.474531 0.349400 H\n0.552151 0.104803 0.133598 H\n0.052151 0.395197 0.866402 H\n0.447849 0.604803 0.366402 H\n0.947849 0.895197 0.633598 H\n0.447849 0.895197 0.866402 H\n0.947849 0.604803 0.133598 H\n0.552151 0.395197 0.633598 H\n0.052151 0.104803 0.366402 H\n0.524184 0.211331 0.120002 H\n0.024184 0.288669 0.879998 H\n0.475816 0.711331 0.379998 H\n0.975816 0.788669 0.620002 H\n0.475816 0.788669 0.879998 H\n0.975816 0.711331 0.120002 H\n0.524184 0.288669 0.620002 H\n0.024184 0.211331 0.379998 H\n0.737659 0.061681 0.162307 H\n0.237659 0.438319 0.837693 H\n0.262341 0.561681 0.337693 H\n0.762341 0.938319 0.662307 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H\n0.827204 0.980950 0.470728 H\n0.672796 0.019050 0.970728 H\n0.172796 0.480950 0.029272 H\n0.545784 0.431784 0.442819 H\n0.045784 0.068216 0.557181 H\n0.454216 0.931784 0.057181 H\n0.954216 0.568216 0.942819 H\n0.454216 0.568216 0.557181 H\n0.954216 0.931784 0.442819 H\n0.545784 0.068216 0.942819 H\n0.045784 0.431784 0.057181 H\n0.561084 0.393300 0.198130 C\n0.061084 0.106700 0.801870 C\n0.438916 0.893300 0.301870 C\n0.938916 0.606700 0.698130 C\n0.438916 0.606700 0.801870 C\n0.938916 0.893300 0.198130 C\n0.561084 0.106700 0.698130 C\n0.061084 0.393300 0.301870 C\n0.692616 0.181240 0.145257 C\n0.192616 0.318760 0.854743 C\n0.307384 0.681240 0.354743 C\n0.807384 0.818760 0.645257 C\n0.307384 0.818760 0.854743 C\n0.807384 0.681240 0.145257 C\n0.692616 0.318760 0.645257 C\n0.192616 0.181240 0.354743 C\n0.681125 0.353141 0.464474 C\n0.181125 0.146859 0.535526 C\n0.318875 0.853141 0.035526 C\n0.818875 0.646859 0.964474 C\n0.318875 0.646859 0.535526 C\n0.818875 0.853141 0.464474 C\n0.681125 0.146859 0.964474 C\n0.181125 0.353141 0.035526 C\n0.615302 0.357129 0.121494 S\n0.115302 0.142871 0.878506 S\n0.384698 0.857129 0.378506 S\n0.884698 0.642871 0.621494 S\n0.384698 0.642871 0.878506 S\n0.884698 0.857129 0.121494 S\n0.615302 0.142871 0.621494 S\n0.115302 0.357129 0.378506 S\n0.754157 0.283604 0.144862 S\n0.254157 0.216396 0.855138 S\n0.245843 0.783604 0.355138 S\n0.745843 0.716396 0.644862 S\n0.245843 0.716396 0.855138 S\n0.745843 0.783604 0.144862 S\n0.754157 0.216396 0.644862 S\n0.254157 0.283604 0.355138 S\n0.593898 0.267287 0.445922 S\n0.093898 0.232713 0.554078 S\n0.406102 0.767287 0.054078 S\n0.906102 0.732713 0.945922 S\n0.406102 0.732713 0.554078 S\n0.906102 0.767287 0.445922 S\n0.593898 0.232713 0.945922 S\n0.093898 0.267287 0.054078 S\n0.599608 0.366336 0.254775 N\n0.099608 0.133664 0.745225 N\n0.400392 0.866336 0.245225 N\n0.900392 0.633664 0.754775 N\n0.400392 0.633664 0.745225 N\n0.900392 0.866336 0.254775 N\n0.599608 0.133664 0.754775 N\n0.099608 0.366336 0.245225 N\n0.478024 0.450538 0.194112 N\n0.978024 0.049462 0.805888 N\n0.521976 0.950538 0.305888 N\n0.021976 0.549462 0.694112 N\n0.521976 0.549462 0.805888 N\n0.021976 0.950538 0.194112 N\n0.478024 0.049462 0.694112 N\n0.978024 0.450538 0.305888 N\n0.582235 0.165142 0.130747 N\n0.082235 0.334858 0.869253 N\n0.417765 0.665142 0.369253 N\n0.917765 0.834858 0.630747 N\n0.417765 0.834858 0.869253 N\n0.917765 0.665142 0.130747 N\n0.582235 0.334858 0.630747 N\n0.082235 0.165142 0.369253 N\n0.768825 0.121913 0.159717 N\n0.268825 0.378087 0.840283 N\n0.231175 0.621913 0.340283 N\n0.731175 0.878087 0.659717 N\n0.231175 0.878087 0.840283 N\n0.731175 0.621913 0.159717 N\n0.768825 0.378087 0.659717 N\n0.268825 0.121913 0.340283 N\n0.792723 0.346966 0.483463 N\n0.292723 0.153034 0.516537 N\n0.207277 0.846966 0.016537 N\n0.707277 0.653034 0.983463 N\n0.207277 0.653034 0.516537 N\n0.707277 0.846966 0.483463 N\n0.792723 0.153034 0.983463 N\n0.292723 0.346966 0.016537 N\n0.628364 0.426886 0.462186 N\n0.128364 0.073114 0.537814 N\n0.371636 0.926886 0.037814 N\n0.871636 0.573114 0.962186 N\n0.371636 0.573114 0.537814 N\n0.871636 0.926886 0.462186 N\n0.628364 0.073114 0.962186 N\n0.128364 0.426886 0.037814 N\n0.549466 0.168641 0.304069 Cl\n0.049466 0.331359 0.695931 Cl\n0.450534 0.668641 0.195931 Cl\n0.950534 0.831359 0.804069 Cl\n0.450534 0.831359 0.695931 Cl\n0.950534 0.668641 0.304069 Cl\n0.549466 0.331359 0.804069 Cl\n0.049466 0.168641 0.195931 Cl\n0.814860 0.256908 0.330966 Cl\n0.314860 0.243092 0.669034 Cl\n0.185140 0.756908 0.169034 Cl\n0.685140 0.743092 0.830966 Cl\n0.185140 0.743092 0.669034 Cl\n0.685140 0.756908 0.330966 Cl\n0.814860 0.243092 0.830966 Cl\n0.314860 0.256908 0.169034 Cl\n0.840622 0.144153 0.469894 Cl\n0.340622 0.355847 0.530106 Cl\n0.159378 0.644153 0.030106 Cl\n0.659378 0.855847 0.969894 Cl\n0.159378 0.855847 0.530106 Cl\n0.659378 0.644153 0.469894 Cl\n0.840622 0.355847 0.969894 Cl\n0.340622 0.144153 0.030106 Cl\n0.786598 0.049795 0.326789 Cl\n0.286598 0.450205 0.673211 Cl\n0.213402 0.549795 0.173211 Cl\n0.713402 0.950205 0.826789 Cl\n0.213402 0.950205 0.673211 Cl\n0.713402 0.549795 0.326789 Cl\n0.786598 0.450205 0.826789 Cl\n0.286598 0.049795 0.173211 Cl\n0.574643 0.060641 0.442776 Cl\n0.074643 0.439359 0.557224 Cl\n0.425357 0.560641 0.057224 Cl\n0.925357 0.939359 0.942776 Cl\n0.425357 0.939359 0.557224 Cl\n0.925357 0.560641 0.442776 Cl\n0.574643 0.439359 0.942776 Cl\n0.074643 0.060641 0.057224 Cl\n0.904076 0.463698 0.149841 Cl\n0.404076 0.036302 0.850159 Cl\n0.095924 0.963698 0.350159 Cl\n0.595924 0.536302 0.649841 Cl\n0.095924 0.536302 0.850159 Cl\n0.595924 0.963698 0.149841 Cl\n0.904076 0.036302 0.649841 Cl\n0.404076 0.463698 0.350159 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Re-S",
"density": 2.2203171893955416,
"density_atomic": 0.06607861456164282,
"volume": 3753.105322277119,
"volume_molar": 9.113600216878217,
"formula_full": "Re8 H96 C24 S24 N48 Cl48",
"formula_reduced": "ReH12C3S3(NCl)6",
"formula_anonymous": "AB3C3D6E6F12",
"energy": -1383.39971652,
"energy_per_atom": -5.578224663387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1324.52771652,
"band_gap": 1.0428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.828000Z",
"spacegroup": 61
}
]
}