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{
"id": "mp-782105",
"created_at": "2022-09-04T14:48:30.350846Z",
"structure_string": "Na12 Sb4 H120 S12 N40\n1.0\n6.160995 0.000000 0.000000\n0.000000 10.000472 0.000000\n0.000000 0.798667 34.039405\nNa Sb H S N\n12 4 120 12 40\ndirect\n0.498962 0.060445 0.412121 Na\n0.001038 0.060445 0.912121 Na\n0.550160 0.409728 0.322667 Na\n0.949840 0.409728 0.822667 Na\n0.479918 0.454638 0.446881 Na\n0.020082 0.454638 0.946881 Na\n0.979918 0.545362 0.053119 Na\n0.520082 0.545362 0.553119 Na\n0.050160 0.590272 0.177333 Na\n0.449840 0.590272 0.677333 Na\n0.998962 0.939555 0.087879 Na\n0.501038 0.939555 0.587879 Na\n0.965300 0.312587 0.398026 Sb\n0.534700 0.312587 0.898026 Sb\n0.465300 0.687413 0.101974 Sb\n0.034700 0.687413 0.601974 Sb\n0.738283 0.040514 0.012861 H\n0.125213 0.017737 0.357267 H\n0.789246 0.031817 0.239461 H\n0.761717 0.040514 0.512861 H\n0.835565 0.059546 0.161680 H\n0.374787 0.017737 0.857267 H\n0.327699 0.066898 0.103076 H\n0.710754 0.031817 0.739461 H\n0.664435 0.059546 0.661680 H\n0.294675 0.087395 0.183951 H\n0.113621 0.091086 0.467408 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H\n0.899575 0.365083 0.146924 H\n0.716071 0.314936 0.688188 H\n0.111659 0.344147 0.489766 H\n0.854689 0.354523 0.575792 H\n0.600425 0.365083 0.646924 H\n0.651487 0.414546 0.156817 H\n0.388341 0.344147 0.989766 H\n0.851858 0.422654 0.248908 H\n0.331511 0.468108 0.018666 H\n0.342833 0.429267 0.232334 H\n0.848513 0.414546 0.656817 H\n0.974823 0.450402 0.290503 H\n0.648142 0.422654 0.748908 H\n0.168489 0.468108 0.518666 H\n0.157167 0.429267 0.732334 H\n0.525177 0.450402 0.790503 H\n0.474823 0.549598 0.209497 H\n0.842833 0.570733 0.267666 H\n0.831511 0.531892 0.481334 H\n0.351858 0.577346 0.251092 H\n0.025177 0.549598 0.709497 H\n0.151487 0.585454 0.343183 H\n0.657167 0.570733 0.767666 H\n0.668489 0.531892 0.981334 H\n0.148142 0.577346 0.751092 H\n0.611659 0.655853 0.010234 H\n0.348513 0.585454 0.843183 H\n0.399575 0.634917 0.353076 H\n0.145311 0.645477 0.424208 H\n0.888341 0.655853 0.510234 H\n0.283929 0.685064 0.311812 H\n0.100425 0.634917 0.853076 H\n0.701544 0.673162 0.476139 H\n0.354689 0.645477 0.924208 H\n0.235059 0.692353 0.467584 H\n0.216071 0.685064 0.811812 H\n0.798456 0.673162 0.976139 H\n0.264941 0.692353 0.967584 H\n0.358101 0.746524 0.427497 H\n0.794496 0.749228 0.322690 H\n0.646753 0.772760 0.192768 H\n0.792408 0.783287 0.233628 H\n0.141899 0.746524 0.927497 H\n0.772649 0.775456 0.408350 H\n0.705504 0.749228 0.822690 H\n0.853247 0.772760 0.692768 H\n0.896865 0.829757 0.190854 H\n0.707592 0.783287 0.733628 H\n0.611224 0.822094 0.293930 H\n0.727351 0.775456 0.908350 H\n0.291653 0.834552 0.234121 H\n0.119370 0.847107 0.270968 H\n0.603135 0.829757 0.690854 H\n0.888776 0.822094 0.793930 H\n0.208347 0.834552 0.734121 H\n0.856598 0.894213 0.013257 H\n0.190402 0.865930 0.372286 H\n0.380630 0.847107 0.770968 H\n0.862397 0.877442 0.441874 H\n0.613621 0.908914 0.032592 H\n0.794675 0.912605 0.316049 H\n0.643402 0.894213 0.513257 H\n0.309598 0.865930 0.872286 H\n0.827699 0.933102 0.396924 H\n0.637603 0.877442 0.941874 H\n0.886379 0.908914 0.532592 H\n0.705325 0.912605 0.816049 H\n0.335565 0.940454 0.338320 H\n0.289246 0.968183 0.260539 H\n0.672301 0.933102 0.896924 H\n0.625213 0.982263 0.142733 H\n0.164435 0.940454 0.838320 H\n0.238283 0.959486 0.487139 H\n0.210754 0.968183 0.760539 H\n0.874787 0.982263 0.642733 H\n0.261717 0.959486 0.987139 H\n0.791565 0.170859 0.349455 S\n0.708435 0.170859 0.849455 S\n0.773112 0.240556 0.457785 S\n0.726888 0.240556 0.957785 S\n0.295187 0.469562 0.114174 S\n0.204813 0.469562 0.614174 S\n0.795187 0.530438 0.385826 S\n0.704813 0.530438 0.885826 S\n0.273112 0.759444 0.042215 S\n0.226888 0.759444 0.542215 S\n0.291565 0.829141 0.150545 S\n0.208435 0.829141 0.650545 S\n0.755174 0.043495 0.135892 N\n0.262253 0.044610 0.470200 N\n0.744826 0.043495 0.635892 N\n0.237747 0.044610 0.970200 N\n0.260714 0.128515 0.081715 N\n0.776827 0.133839 0.237478 N\n0.239286 0.128515 0.581715 N\n0.272312 0.175935 0.198082 N\n0.723173 0.133839 0.737478 N\n0.227688 0.175935 0.698082 N\n0.299490 0.240354 0.295517 N\n0.200510 0.240354 0.795517 N\n0.783445 0.335257 0.059935 N\n0.716555 0.335257 0.559935 N\n0.261255 0.392732 0.003128 N\n0.801016 0.395511 0.169269 N\n0.238745 0.392732 0.503128 N\n0.698984 0.395511 0.669269 N\n0.836387 0.470947 0.274908 N\n0.663613 0.470947 0.774908 N\n0.336387 0.529053 0.225092 N\n0.163613 0.529053 0.725092 N\n0.301016 0.604489 0.330731 N\n0.761255 0.607268 0.496872 N\n0.198984 0.604489 0.830731 N\n0.738745 0.607268 0.996872 N\n0.283445 0.664743 0.440065 N\n0.216555 0.664743 0.940065 N\n0.799490 0.759646 0.204483 N\n0.700510 0.759646 0.704483 N\n0.772312 0.824065 0.301918 N\n0.276827 0.866161 0.262522 N\n0.727688 0.824065 0.801918 N\n0.760714 0.871485 0.418285 N\n0.223173 0.866161 0.762522 N\n0.739286 0.871485 0.918285 N\n0.762253 0.955390 0.029800 N\n0.255174 0.956505 0.364108 N\n0.737747 0.955390 0.529800 N\n0.244826 0.956505 0.864108 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Na",
"Sb",
"H",
"S",
"N"
],
"chemical_system": "H-N-Na-S-Sb",
"density": 1.4480715610920765,
"density_atomic": 0.08964055455125781,
"volume": 2097.2650263168416,
"volume_molar": 6.718098510375066,
"formula_full": "Na12 Sb4 H120 S12 N40",
"formula_reduced": "Na3SbH30S3N10",
"formula_anonymous": "AB3C3D10E30",
"energy": -920.25522889,
"energy_per_atom": -4.89497462175532,
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"band_gap": 2.5157,
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"updated_at": "2021-11-28T01:39:48.750000Z",
"spacegroup": 14
},
{
"id": "mp-1199747",
"created_at": "2022-09-04T14:45:57.174686Z",
"structure_string": "Li8 Mg4 B16 H136 N24\n1.0\n10.845711 0.000000 0.000000\n0.000000 10.845711 0.000000\n0.000000 0.000000 13.962449\nLi Mg B H N\n8 4 16 136 24\ndirect\n0.493366 0.000313 0.371817 Li\n0.506634 0.999687 0.871817 Li\n0.500313 0.006634 0.621817 Li\n0.499687 0.993366 0.121817 Li\n0.999687 0.506634 0.128183 Li\n0.000313 0.493366 0.628183 Li\n0.006634 0.500313 0.378183 Li\n0.993366 0.499687 0.878183 Li\n0.510207 0.510207 0.500000 Mg\n0.489793 0.489793 0.000000 Mg\n0.010207 0.989793 0.750000 Mg\n0.989793 0.010207 0.250000 Mg\n0.439570 0.835327 0.251139 B\n0.560430 0.164673 0.751139 B\n0.335327 0.060430 0.501139 B\n0.664673 0.939570 0.001139 B\n0.164673 0.560430 0.248861 B\n0.835327 0.439570 0.748861 B\n0.060430 0.335327 0.498861 B\n0.939570 0.664673 0.998861 B\n0.655697 0.941673 0.498912 B\n0.344303 0.058327 0.998912 B\n0.441673 0.844303 0.748912 B\n0.558327 0.155697 0.248912 B\n0.058327 0.344303 0.001088 B\n0.941673 0.655697 0.501088 B\n0.844303 0.441673 0.251088 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"nsites": 188,
"nelements": 5,
"elements": [
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"Mg",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-Mg-N",
"density": 0.8077909830225506,
"density_atomic": 0.11446697179829089,
"volume": 1642.3951559694099,
"volume_molar": 5.26102915573933,
"formula_full": "Li8 Mg4 B16 H136 N24",
"formula_reduced": "Li2MgB4(H17N3)2",
"formula_anonymous": "AB2C4D6E34",
"energy": -864.11075597,
"energy_per_atom": -4.596333808351064,
"energy_above_hull": null,
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"band_gap": 5.4504,
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"total_magnetization": 0.001258,
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"updated_at": "2021-11-28T01:37:12.497000Z",
"spacegroup": 96
},
{
"id": "mp-1199711",
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