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{
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{
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{
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"structure_string": "Mn4 P8 H48 C16 O32\n1.0\n10.051704 0.000000 0.000000\n0.521555 10.669979 0.000000\n1.748513 0.292617 10.857899\nMn P H C O\n4 8 48 16 32\ndirect\n0.856469 0.847759 0.066191 Mn\n0.143531 0.152241 0.933809 Mn\n0.122631 0.649397 0.944736 Mn\n0.877369 0.350603 0.055264 Mn\n0.774448 0.590990 0.248346 P\n0.225552 0.409010 0.751654 P\n0.152991 0.906114 0.133609 P\n0.847009 0.093886 0.866391 P\n0.197988 0.390821 0.104184 P\n0.802012 0.609179 0.895816 P\n0.263226 0.889338 0.753469 P\n0.736774 0.110662 0.246531 P\n0.824783 0.488051 0.546299 H\n0.175217 0.511949 0.453701 H\n0.750418 0.402616 0.438030 H\n0.249582 0.597384 0.561970 H\n0.925293 0.434865 0.405772 H\n0.074707 0.565135 0.594228 H\n0.422340 0.548821 0.279598 H\n0.577660 0.451179 0.720402 H\n0.499361 0.599172 0.404301 H\n0.500639 0.400828 0.595699 H\n0.502474 0.696125 0.267604 H\n0.497526 0.303875 0.732396 H\n0.120134 0.790223 0.438268 H\n0.879866 0.209777 0.561732 H\n0.023709 0.726437 0.332416 H\n0.976291 0.273563 0.667584 H\n0.204244 0.718067 0.300046 H\n0.795756 0.281933 0.699954 H\n0.505205 0.877157 0.122637 H\n0.494795 0.122843 0.877363 H\n0.408248 0.021174 0.110738 H\n0.591752 0.978826 0.889262 H\n0.387255 0.929880 0.251516 H\n0.612745 0.070120 0.748484 H\n0.157376 0.278421 0.412453 H\n0.842624 0.721579 0.587547 H\n0.058242 0.230503 0.300715 H\n0.941758 0.769497 0.699285 H\n0.235166 0.192250 0.280394 H\n0.764834 0.807750 0.719606 H\n0.536480 0.271171 0.031914 H\n0.463520 0.728829 0.968086 H\n0.486248 0.432483 0.055241 H\n0.513752 0.567517 0.944759 H\n0.464519 0.322016 0.181958 H\n0.535481 0.677984 0.818042 H\n0.572546 0.801194 0.569589 H\n0.427454 0.198806 0.430411 H\n0.441470 0.699017 0.634694 H\n0.558530 0.300983 0.365306 H\n0.414306 0.811796 0.515206 H\n0.585694 0.188204 0.484794 H\n0.119867 0.026988 0.506178 H\n0.880133 0.973012 0.493822 H\n0.189879 0.103812 0.623297 H\n0.810121 0.896188 0.376703 H\n0.297583 0.017056 0.506495 H\n0.702417 0.982944 0.493505 H\n0.825492 0.471315 0.448497 C\n0.174508 0.528685 0.551503 C\n0.506867 0.599012 0.303467 C\n0.493133 0.400988 0.696533 C\n0.115432 0.774936 0.341030 C\n0.884568 0.225064 0.658970 C\n0.407245 0.925581 0.150636 C\n0.592755 0.074419 0.849364 C\n0.156467 0.263057 0.314596 C\n0.843533 0.736943 0.685404 C\n0.462070 0.335759 0.083207 C\n0.537930 0.664241 0.916793 C\n0.463530 0.793856 0.596930 C\n0.536470 0.206144 0.403070 C\n0.198142 0.021266 0.565205 C\n0.801858 0.978734 0.434795 C\n0.770926 0.727515 0.209212 O\n0.229074 0.272485 0.790788 O\n0.876051 0.500683 0.178540 O\n0.123949 0.499317 0.821460 O\n0.793905 0.590902 0.391569 O\n0.206095 0.409098 0.608431 O\n0.628858 0.532666 0.249203 O\n0.371142 0.467334 0.750797 O\n0.072643 0.813496 0.074626 O\n0.927357 0.186504 0.925374 O\n0.136920 0.042724 0.098711 O\n0.863080 0.957276 0.901289 O\n0.113304 0.897870 0.280853 O\n0.886696 0.102130 0.719147 O\n0.306814 0.853685 0.106074 O\n0.693186 0.146315 0.893926 O\n0.210810 0.527636 0.068320 O\n0.789190 0.472364 0.931680 O\n0.089424 0.318351 0.058135 O\n0.910576 0.681649 0.941865 O\n0.182558 0.383333 0.251584 O\n0.817442 0.616667 0.748416 O\n0.331401 0.306769 0.054675 O\n0.668599 0.693231 0.945325 O\n0.229751 0.762356 0.810338 O\n0.770249 0.237644 0.189662 O\n0.245004 0.002117 0.833284 O\n0.754996 0.997883 0.166716 O\n0.419545 0.887425 0.687885 O\n0.580455 0.112575 0.312115 O\n0.179815 0.907113 0.639550 O\n0.820185 0.092887 0.360450 O\n",
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{
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"id": "mp-1197207",
"created_at": "2022-09-04T14:41:21.942412Z",
"structure_string": "Mn32 Si32 Mo12\n1.0\n4.839475 0.000000 0.000000\n0.000000 12.765966 0.000000\n0.000000 0.000000 15.233969\nMn Si Mo\n32 32 12\ndirect\n0.987971 0.865162 0.825933 Mn\n0.512029 0.365162 0.674067 Mn\n0.487971 0.134838 0.174067 Mn\n0.012029 0.634838 0.325933 Mn\n0.012029 0.134838 0.174067 Mn\n0.487971 0.634838 0.325933 Mn\n0.512029 0.865162 0.825933 Mn\n0.987971 0.365162 0.674067 Mn\n0.004054 0.560054 0.878435 Mn\n0.495946 0.060054 0.621565 Mn\n0.504054 0.439946 0.121565 Mn\n0.995946 0.939946 0.378435 Mn\n0.995946 0.439946 0.121565 Mn\n0.504054 0.939946 0.378435 Mn\n0.495946 0.560054 0.878435 Mn\n0.004054 0.060054 0.621565 Mn\n0.250000 0.636002 0.156035 Mn\n0.250000 0.136002 0.343965 Mn\n0.750000 0.363998 0.843965 Mn\n0.750000 0.863998 0.656035 Mn\n0.250000 0.952835 0.093447 Mn\n0.250000 0.452835 0.406553 Mn\n0.750000 0.047165 0.906553 Mn\n0.750000 0.547165 0.593447 Mn\n0.250000 0.622365 0.495764 Mn\n0.250000 0.122365 0.004236 Mn\n0.750000 0.377635 0.504236 Mn\n0.750000 0.877635 0.995764 Mn\n0.250000 0.812123 0.248599 Mn\n0.250000 0.312123 0.251401 Mn\n0.750000 0.187877 0.751401 Mn\n0.750000 0.687877 0.748599 Mn\n0.001808 0.713749 0.618636 Si\n0.498192 0.213749 0.881364 Si\n0.501808 0.286251 0.381364 Si\n0.998192 0.786251 0.118636 Si\n0.998192 0.286251 0.381364 Si\n0.501808 0.786251 0.118636 Si\n0.498192 0.713749 0.618636 Si\n0.001808 0.213749 0.881364 Si\n0.250000 0.709514 0.805182 Si\n0.250000 0.209514 0.694818 Si\n0.750000 0.290486 0.194818 Si\n0.750000 0.790486 0.305182 Si\n0.250000 0.911171 0.698719 Si\n0.250000 0.411171 0.801281 Si\n0.750000 0.088829 0.301281 Si\n0.750000 0.588829 0.198719 Si\n0.250000 0.551890 0.017890 Si\n0.250000 0.051890 0.482110 Si\n0.750000 0.448110 0.982110 Si\n0.750000 0.948110 0.517890 Si\n0.250000 0.948891 0.939652 Si\n0.250000 0.448891 0.560348 Si\n0.750000 0.051109 0.060348 Si\n0.750000 0.551109 0.439652 Si\n0.250000 0.774375 0.397296 Si\n0.250000 0.274375 0.102704 Si\n0.750000 0.225625 0.602704 Si\n0.750000 0.725625 0.897296 Si\n0.250000 0.995225 0.247217 Si\n0.250000 0.495225 0.252783 Si\n0.750000 0.004775 0.752783 Si\n0.750000 0.504775 0.747217 Si\n0.250000 0.566378 0.695975 Mo\n0.250000 0.066378 0.804025 Mo\n0.750000 0.433622 0.304025 Mo\n0.750000 0.933622 0.195975 Mo\n0.250000 0.865218 0.542296 Mo\n0.250000 0.365218 0.957704 Mo\n0.750000 0.134782 0.457704 Mo\n0.750000 0.634782 0.042296 Mo\n0.250000 0.747697 0.971939 Mo\n0.250000 0.247697 0.528061 Mo\n0.750000 0.252303 0.028061 Mo\n0.750000 0.752303 0.471939 Mo\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Mo"
],
"chemical_system": "Mn-Mo-Si",
"density": 6.718693806773166,
"density_atomic": 0.08075112670150321,
"volume": 941.1633385740145,
"volume_molar": 7.457655398742438,
"formula_full": "Mn32 Si32 Mo12",
"formula_reduced": "Mn8Si8Mo3",
"formula_anonymous": "A3B8C8",
"energy": -627.0458218299999,
"energy_per_atom": -8.250602918815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.31782183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0523561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.155000Z",
"spacegroup": 62
}
]
}