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{
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{
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"structure_string": "Mn4 H76 C24 I12 N8\n1.0\n10.979852 0.000000 0.000000\n0.000000 12.037619 0.000000\n0.000000 1.379185 13.299165\nMn H C I N\n4 76 24 12 8\ndirect\n0.948632 0.815216 0.764155 Mn\n0.448632 0.684784 0.235845 Mn\n0.051368 0.184784 0.235845 Mn\n0.551368 0.315216 0.764155 Mn\n0.806434 0.795714 0.345034 H\n0.306434 0.704286 0.654966 H\n0.193566 0.204286 0.654966 H\n0.693566 0.295714 0.345034 H\n0.728143 0.768705 0.013868 H\n0.228143 0.731295 0.986132 H\n0.271857 0.231295 0.986132 H\n0.771857 0.268705 0.013868 H\n0.713503 0.858758 0.899131 H\n0.213503 0.641242 0.100869 H\n0.286497 0.141242 0.100869 H\n0.786497 0.358758 0.899131 H\n0.842861 0.872359 0.978342 H\n0.342861 0.627641 0.021658 H\n0.157139 0.127641 0.021658 H\n0.657139 0.372359 0.978342 H\n0.993568 0.711288 0.994299 H\n0.493568 0.788712 0.005701 H\n0.006432 0.288712 0.005701 H\n0.506432 0.211288 0.994299 H\n0.964815 0.596317 0.923036 H\n0.464815 0.903683 0.076964 H\n0.035185 0.403683 0.076964 H\n0.535185 0.096317 0.923036 H\n0.866614 0.619051 0.026320 H\n0.366614 0.880949 0.973680 H\n0.133386 0.380949 0.973680 H\n0.633386 0.119051 0.026320 H\n0.796311 0.594842 0.812853 H\n0.296311 0.905158 0.187147 H\n0.203689 0.405158 0.187147 H\n0.703689 0.094842 0.812853 H\n0.694609 0.710713 0.797963 H\n0.194609 0.789287 0.202037 H\n0.305391 0.289287 0.202037 H\n0.805391 0.210713 0.797963 H\n0.693323 0.618852 0.913393 H\n0.193323 0.881148 0.086607 H\n0.306677 0.381148 0.086607 H\n0.806677 0.118852 0.913393 H\n0.991904 0.645271 0.272644 H\n0.491904 0.854729 0.727356 H\n0.008096 0.354729 0.727356 H\n0.508096 0.145271 0.272644 H\n0.935664 0.774145 0.207193 H\n0.435664 0.725855 0.792807 H\n0.064336 0.225855 0.792807 H\n0.564336 0.274145 0.207193 H\n0.834762 0.656618 0.234082 H\n0.334762 0.843382 0.765918 H\n0.165238 0.343382 0.765918 H\n0.665238 0.156618 0.234082 H\n0.915341 0.591156 0.448978 H\n0.415341 0.908844 0.551022 H\n0.084659 0.408844 0.551022 H\n0.584659 0.091156 0.448978 H\n0.762522 0.609763 0.402097 H\n0.262522 0.890237 0.597903 H\n0.237478 0.390237 0.597903 H\n0.737478 0.109763 0.402097 H\n0.814153 0.686055 0.503190 H\n0.314153 0.813945 0.496810 H\n0.185847 0.313945 0.496810 H\n0.685847 0.186055 0.503190 H\n0.954723 0.842627 0.466292 H\n0.454723 0.657373 0.533708 H\n0.045277 0.157373 0.533708 H\n0.545277 0.342627 0.466292 H\n0.003757 0.879030 0.338624 H\n0.503757 0.620970 0.661376 H\n0.996243 0.120970 0.661376 H\n0.496243 0.379030 0.338624 H\n0.063438 0.755366 0.409741 H\n0.563438 0.744634 0.590259 H\n0.936562 0.244634 0.590259 H\n0.436562 0.255366 0.409741 H\n0.778523 0.813075 0.950298 C\n0.278523 0.686925 0.049702 C\n0.221477 0.186925 0.049702 C\n0.721477 0.313075 0.950298 C\n0.922049 0.660280 0.964147 C\n0.422049 0.839720 0.035853 C\n0.077951 0.339720 0.035853 C\n0.577951 0.160280 0.964147 C\n0.751028 0.658921 0.852293 C\n0.251028 0.841079 0.147707 C\n0.248972 0.341079 0.147707 C\n0.748972 0.158921 0.852293 C\n0.913434 0.701585 0.260480 C\n0.413434 0.798415 0.739520 C\n0.086566 0.298415 0.739520 C\n0.586566 0.201585 0.260480 C\n0.840333 0.650644 0.433998 C\n0.340333 0.849356 0.566002 C\n0.159667 0.349356 0.566002 C\n0.659667 0.150644 0.433998 C\n0.983668 0.810104 0.396375 C\n0.483668 0.689896 0.603625 C\n0.016332 0.189896 0.603625 C\n0.516332 0.310104 0.396375 C\n0.072702 0.649144 0.689231 I\n0.572702 0.850856 0.310769 I\n0.927298 0.350856 0.310769 I\n0.427298 0.149144 0.689231 I\n0.096808 0.958355 0.842861 I\n0.596808 0.541645 0.157139 I\n0.903192 0.041645 0.157139 I\n0.403192 0.458355 0.842861 I\n0.782197 0.914226 0.638446 I\n0.282197 0.585774 0.361554 I\n0.217803 0.085774 0.361554 I\n0.717803 0.414226 0.638446 I\n0.843269 0.730970 0.894098 N\n0.343269 0.769030 0.105902 N\n0.156731 0.269030 0.105902 N\n0.656731 0.230970 0.894098 N\n0.881930 0.743223 0.358705 N\n0.381930 0.756777 0.641295 N\n0.118070 0.256777 0.641295 N\n0.618070 0.243223 0.358705 N\n",
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{
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"structure_string": "Ce8 Se16 O64\n1.0\n9.409866 0.000000 0.000000\n0.000000 9.966413 0.000000\n0.000000 0.000000 14.079854\nCe Se O\n8 16 64\ndirect\n0.220581 0.036439 0.897500 Ce\n0.779419 0.463561 0.397500 Ce\n0.720581 0.463561 0.897500 Ce\n0.279419 0.536439 0.102500 Ce\n0.779419 0.963561 0.102500 Ce\n0.720581 0.963561 0.602500 Ce\n0.279419 0.036439 0.397500 Ce\n0.220581 0.536439 0.602500 Ce\n0.998966 0.275451 0.059332 Se\n0.498966 0.224549 0.059332 Se\n0.816914 0.606338 0.654308 Se\n0.683086 0.606338 0.154308 Se\n0.683086 0.106338 0.345692 Se\n0.183086 0.893662 0.154308 Se\n0.316914 0.393662 0.845692 Se\n0.501034 0.775451 0.940668 Se\n0.316914 0.893662 0.654308 Se\n0.816914 0.106338 0.845692 Se\n0.001034 0.724549 0.940668 Se\n0.498966 0.724549 0.440668 Se\n0.183086 0.393662 0.345692 Se\n0.501034 0.275451 0.559332 Se\n0.001034 0.224549 0.559332 Se\n0.998966 0.775451 0.440668 Se\n0.240158 0.421924 0.456581 O\n0.740158 0.078076 0.456581 O\n0.887441 0.186604 0.126087 O\n0.579975 0.356175 0.470073 O\n0.920025 0.356175 0.970073 O\n0.507048 0.585482 0.159527 O\n0.612559 0.186604 0.626087 O\n0.761505 0.500200 0.228971 O\n0.914710 0.113939 0.627434 O\n0.585290 0.613939 0.372566 O\n0.238495 0.999800 0.728971 O\n0.759842 0.578076 0.543419 O\n0.738495 0.500200 0.728971 O\n0.730068 0.762576 0.184015 O\n0.992952 0.085482 0.840473 O\n0.007048 0.414518 0.340473 O\n0.920025 0.856175 0.529927 O\n0.761505 0.000200 0.271029 O\n0.492952 0.914518 0.659527 O\n0.085290 0.386061 0.127434 O\n0.112559 0.313396 0.626087 O\n0.769932 0.262576 0.815985 O\n0.612559 0.686604 0.873913 O\n0.414710 0.386061 0.627434 O\n0.579975 0.856175 0.029927 O\n0.079975 0.143825 0.470073 O\n0.079975 0.643825 0.029927 O\n0.116368 0.165727 0.013555 O\n0.616368 0.834273 0.486445 O\n0.420025 0.143825 0.970073 O\n0.112559 0.813396 0.873913 O\n0.769932 0.762576 0.684015 O\n0.259842 0.921924 0.543419 O\n0.738495 0.000200 0.771029 O\n0.887441 0.686604 0.373913 O\n0.383632 0.165727 0.513555 O\n0.240158 0.921924 0.043419 O\n0.883632 0.334273 0.513555 O\n0.387441 0.313396 0.126087 O\n0.230068 0.237424 0.315985 O\n0.585290 0.113939 0.127434 O\n0.269932 0.737424 0.684015 O\n0.420025 0.643825 0.529927 O\n0.740158 0.578076 0.043419 O\n0.261505 0.499800 0.271029 O\n0.269932 0.237424 0.815985 O\n0.383632 0.665727 0.986445 O\n0.259842 0.421924 0.956581 O\n0.992952 0.585482 0.659527 O\n0.730068 0.262576 0.315985 O\n0.492952 0.414518 0.840473 O\n0.116368 0.665727 0.486445 O\n0.883632 0.834273 0.986445 O\n0.238495 0.499800 0.771029 O\n0.759842 0.078076 0.956581 O\n0.414710 0.886061 0.872566 O\n0.914710 0.613939 0.872566 O\n0.007048 0.914518 0.159527 O\n0.085290 0.886061 0.372566 O\n0.230068 0.737424 0.184015 O\n0.261505 0.999800 0.228971 O\n0.387441 0.813396 0.373913 O\n0.507048 0.085482 0.340473 O\n0.616368 0.334273 0.013555 O\n",
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{
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"density": 1.6126416181680685,
"density_atomic": 0.1031577655593656,
"volume": 659.1844989204145,
"volume_molar": 5.837796822512947,
"formula_full": "V4 H36 C12 O16",
"formula_reduced": "VH9C3O4",
"formula_anonymous": "AB3C4D9",
"energy": -400.61505374,
"energy_per_atom": -5.891397849117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.82305374,
"band_gap": 2.6022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.295000Z",
"spacegroup": 2
},
{
"id": "mp-4891",
"created_at": "2022-09-04T14:46:19.592002Z",
"structure_string": "Ho4 Al4 O12\n1.0\n5.192392 0.000000 0.000000\n0.000000 5.379000 0.000000\n0.000000 0.000000 7.422514\nHo Al O\n4 4 12\ndirect\n0.014191 0.942584 0.750000 Ho\n0.514191 0.557416 0.250000 Ho\n0.485809 0.442584 0.750000 Ho\n0.985809 0.057416 0.250000 Ho\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.704050 0.295671 0.452653 O\n0.204050 0.204329 0.547347 O\n0.795950 0.795671 0.047347 O\n0.295950 0.704329 0.952653 O\n0.295950 0.704329 0.547347 O\n0.795950 0.795671 0.452653 O\n0.204050 0.204329 0.952653 O\n0.704050 0.295671 0.047347 O\n0.090139 0.474879 0.250000 O\n0.590139 0.025121 0.750000 O\n0.409861 0.974879 0.250000 O\n0.909861 0.525121 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Al",
"O"
],
"chemical_system": "Al-Ho-O",
"density": 7.686657030366437,
"density_atomic": 0.09647392630562085,
"volume": 207.30989984425193,
"volume_molar": 6.242246989017936,
"formula_full": "Ho4 Al4 O12",
"formula_reduced": "HoAlO3",
"formula_anonymous": "ABC3",
"energy": -167.79956555,
"energy_per_atom": -8.389978277500001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -159.55556555,
"band_gap": 5.8359,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.403000Z",
"spacegroup": 62
}
]
}