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{
"id": "mp-16552",
"created_at": "2022-09-04T14:47:57.644721Z",
"structure_string": "Mn16 Ag16 P48 O144\n1.0\n14.811416 0.000000 0.000000\n0.000000 14.771869 0.000000\n0.000000 0.000000 14.786283\nMn Ag P O\n16 16 48 144\ndirect\n0.115744 0.865770 0.376549 Mn\n0.384256 0.134230 0.876549 Mn\n0.615744 0.634230 0.623451 Mn\n0.884256 0.365770 0.123451 Mn\n0.625926 0.123487 0.374909 Mn\n0.874074 0.876513 0.874909 Mn\n0.125926 0.376513 0.625091 Mn\n0.374074 0.623487 0.125091 Mn\n0.622191 0.873415 0.124613 Mn\n0.877809 0.126585 0.624613 Mn\n0.122191 0.626585 0.875387 Mn\n0.377809 0.373415 0.375387 Mn\n0.866926 0.614888 0.372646 Mn\n0.633074 0.385112 0.872646 Mn\n0.366926 0.885112 0.627354 Mn\n0.133074 0.114888 0.127354 Mn\n0.000887 0.508946 0.506822 Ag\n0.499113 0.491054 0.006822 Ag\n0.500887 0.991054 0.493178 Ag\n0.999113 0.008946 0.993178 Ag\n0.501863 0.494241 0.503088 Ag\n0.998137 0.505759 0.003088 Ag\n0.001863 0.005759 0.496912 Ag\n0.498137 0.994241 0.996912 Ag\n0.254441 0.755493 0.250877 Ag\n0.245559 0.244507 0.750877 Ag\n0.754441 0.744507 0.749123 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O\n0.128706 0.293278 0.947132 O\n0.371294 0.706722 0.447132 O\n0.628706 0.206722 0.052868 O\n0.871294 0.793278 0.552868 O\n0.220860 0.222621 0.077836 O\n0.279140 0.777379 0.577836 O\n0.720860 0.277379 0.922164 O\n0.779140 0.722621 0.422164 O\n0.286632 0.241010 0.916212 O\n0.213368 0.758990 0.416212 O\n0.786632 0.258990 0.083788 O\n0.713368 0.741010 0.583788 O\n0.038547 0.164817 0.022004 O\n0.461453 0.835183 0.522004 O\n0.538547 0.335183 0.977996 O\n0.961453 0.664817 0.477996 O\n0.976113 0.327953 0.015117 O\n0.523887 0.672047 0.515117 O\n0.476113 0.172047 0.984883 O\n0.023887 0.827953 0.484883 O\n0.992237 0.228276 0.873384 O\n0.507763 0.771724 0.373384 O\n0.492237 0.271724 0.126616 O\n0.007763 0.728276 0.626616 O\n0.075481 0.283041 0.731372 O\n0.424519 0.716959 0.231372 O\n0.575481 0.216959 0.268628 O\n0.924519 0.783041 0.768628 O\n0.909989 0.226454 0.727030 O\n0.590011 0.773546 0.227030 O\n0.409989 0.273546 0.272970 O\n0.090011 0.726454 0.772970 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Mn",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Mn-O-P",
"density": 3.282738077002788,
"density_atomic": 0.069239986861413,
"volume": 3235.1248195402786,
"volume_molar": 8.697489749750517,
"formula_full": "Mn16 Ag16 P48 O144",
"formula_reduced": "MnAg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1696.717905,
"energy_per_atom": -7.574633504464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1571.101905,
"band_gap": 2.9998000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.399000Z",
"spacegroup": 19
},
{
"id": "mp-15250",
"created_at": "2022-09-04T14:42:07.193583Z",
"structure_string": "Na16 Cd16 P48 O144\n1.0\n14.915079 0.000000 0.000000\n0.000000 14.920342 0.000000\n0.000000 0.000000 15.016582\nO Na P Cd\n144 16 48 16\ndirect\n0.522847 0.515320 0.653722 O\n0.022847 0.484680 0.846278 O\n0.977153 0.015320 0.346278 O\n0.477153 0.984680 0.153722 O\n0.519027 0.373713 0.739336 O\n0.019027 0.626287 0.760664 O\n0.980973 0.873713 0.260664 O\n0.480973 0.126287 0.239336 O\n0.375920 0.449280 0.697686 O\n0.875920 0.550720 0.802314 O\n0.124080 0.949280 0.302314 O\n0.624080 0.050720 0.197686 O\n0.475846 0.516646 0.821107 O\n0.975846 0.483354 0.678893 O\n0.024154 0.016646 0.178893 O\n0.524154 0.983354 0.321107 O\n0.460481 0.301537 0.877622 O\n0.960481 0.698463 0.622378 O\n0.039519 0.801537 0.122378 O\n0.539519 0.198463 0.377622 O\n0.579977 0.225815 0.778334 O\n0.079977 0.774185 0.721666 O\n0.920023 0.725815 0.221666 O\n0.420023 0.274185 0.278334 O\n0.411798 0.240090 0.731197 O\n0.911798 0.759910 0.768803 O\n0.088202 0.740090 0.268803 O\n0.588202 0.259910 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],
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},
{
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C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
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"elements": [
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"H",
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],
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"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
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"updated_at": "2021-11-28T01:34:41.236000Z",
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},
{
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},
{
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}