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{
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"results": [
{
"id": "mp-777884",
"created_at": "2022-09-04T14:39:27.658830Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-4.999655 0.000000 0.000000\n-0.037305 -8.677327 0.000000\n1.624754 2.783986 19.194087\nLi Mn Cr O\n32 13 3 48\ndirect\n0.991585 0.168448 0.249443 Li\n0.875486 0.374579 0.375122 Li\n0.749710 0.250036 0.000073 Li\n0.745747 0.920398 0.000540 Li\n0.991475 0.168259 0.750177 Li\n0.755542 0.579774 0.499931 Li\n0.874633 0.374648 0.874818 Li\n0.751359 0.250263 0.499961 Li\n0.744801 0.920558 0.500884 Li\n0.624764 0.125088 0.125016 Li\n0.756156 0.579888 0.000111 Li\n0.507115 0.331589 0.250433 Li\n0.627134 0.124433 0.624831 Li\n0.500330 0.000273 0.249967 Li\n0.493981 0.668459 0.249907 Li\n0.508678 0.334338 0.750576 Li\n0.376996 0.874307 0.374851 Li\n0.500142 0.000068 0.750047 Li\n0.250064 0.750173 0.000077 Li\n0.490217 0.665610 0.749227 Li\n0.244972 0.419991 0.000196 Li\n0.372852 0.875604 0.875184 Li\n0.255067 0.080831 0.499491 Li\n0.249726 0.749670 0.500023 Li\n0.124882 0.625047 0.125027 Li\n0.242299 0.419239 0.499646 Li\n0.006135 0.831385 0.249951 Li\n0.254118 0.079676 0.999485 Li\n0.125214 0.624453 0.625131 Li\n0.000149 0.499868 0.249932 Li\n0.008749 0.831604 0.749926 Li\n0.000784 0.500105 0.749879 Li\n0.872812 0.707155 0.374365 Mn\n0.877014 0.042782 0.875721 Mn\n0.625700 0.791411 0.125020 Mn\n0.624585 0.458450 0.125004 Mn\n0.625090 0.791526 0.625106 Mn\n0.626141 0.460153 0.625696 Mn\n0.374901 0.541650 0.375001 Mn\n0.375481 0.210145 0.375579 Mn\n0.373480 0.540028 0.874344 Mn\n0.374927 0.208453 0.874957 Mn\n0.124627 0.958486 0.124955 Mn\n0.125781 0.291428 0.124950 Mn\n0.122853 0.957077 0.624356 Mn\n0.880917 0.040238 0.374914 Cr\n0.868165 0.709025 0.875137 Cr\n0.131981 0.290162 0.624927 Cr\n0.963592 0.106977 0.069094 O\n0.928379 0.785200 0.068997 O\n0.927560 0.427476 0.067959 O\n0.961907 0.102699 0.568175 O\n0.821838 0.964741 0.180990 O\n0.822704 0.322494 0.181960 O\n0.928302 0.784295 0.569094 O\n0.926021 0.426523 0.568086 O\n0.786494 0.642933 0.180849 O\n0.711763 0.853410 0.318339 O\n0.821166 0.964915 0.681052 O\n0.822016 0.323270 0.681973 O\n0.678042 0.534344 0.318976 O\n0.675724 0.176555 0.317821 O\n0.787665 0.644134 0.681146 O\n0.719577 0.856608 0.819244 O\n0.463857 0.606760 0.069006 O\n0.570891 0.714784 0.430940 O\n0.571685 0.073699 0.432091 O\n0.674419 0.533184 0.818712 O\n0.677159 0.177513 0.818009 O\n0.427811 0.927418 0.068078 O\n0.428545 0.285288 0.069043 O\n0.537327 0.394052 0.431044 O\n0.463506 0.607454 0.569100 O\n0.571876 0.712804 0.930991 O\n0.572554 0.072443 0.931928 O\n0.322465 0.822582 0.181923 O\n0.321781 0.464697 0.180934 O\n0.427513 0.927683 0.568068 O\n0.426311 0.287307 0.569237 O\n0.536383 0.392730 0.930945 O\n0.286133 0.143090 0.180909 O\n0.213259 0.357393 0.319031 O\n0.322970 0.822512 0.682060 O\n0.326184 0.467252 0.681559 O\n0.177269 0.677677 0.318003 O\n0.176053 0.037278 0.318990 O\n0.281548 0.143363 0.680857 O\n0.212088 0.355923 0.818898 O\n0.072635 0.572365 0.431970 O\n0.075862 0.217123 0.431600 O\n0.179361 0.676813 0.817860 O\n0.179033 0.035226 0.819035 O\n0.032047 0.893155 0.430820 O\n0.073653 0.574298 0.931992 O\n0.071798 0.215802 0.930928 O\n0.037955 0.896926 0.931788 O\n",
"nsites": 96,
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"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.709630947680401,
"density_atomic": 0.11528631912144773,
"volume": 832.7093859148139,
"volume_molar": 5.22363868140851,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.8380645000001,
"energy_per_atom": -6.852479838541668,
"energy_above_hull": null,
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"energy_uncorrected": -597.1810645,
"band_gap": 1.2401000000000002,
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"is_magnetic": true,
"total_magnetization": 45.1673477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.065000Z",
"spacegroup": 1
},
{
"id": "mp-760697",
"created_at": "2022-09-04T14:39:42.266901Z",
"structure_string": "Ga2 H14 N4 F8\n1.0\n3.426237 5.358088 0.000000\n-3.426237 5.358088 0.000000\n0.000000 3.694210 6.615059\nGa H N F\n2 14 4 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.791713 0.791713 0.926612 H\n0.528921 0.528921 0.766452 H\n0.804668 0.563893 0.663482 H\n0.563893 0.804668 0.663482 H\n0.384071 0.141123 0.856485 H\n0.141123 0.384071 0.856485 H\n0.636647 0.636647 0.511263 H\n0.363353 0.363353 0.488737 H\n0.615929 0.858877 0.143515 H\n0.858877 0.615929 0.143515 H\n0.436107 0.195332 0.336518 H\n0.195332 0.436107 0.336518 H\n0.471079 0.471079 0.233548 H\n0.208287 0.208287 0.073388 H\n0.208489 0.208489 0.938051 N\n0.631732 0.631732 0.649156 N\n0.368268 0.368268 0.350844 N\n0.791511 0.791511 0.061949 N\n0.724270 0.275730 0.000000 F\n0.275730 0.724270 0.000000 F\n0.930716 0.930716 0.302534 F\n0.662737 0.056755 0.649756 F\n0.056755 0.662737 0.649756 F\n0.943245 0.337263 0.350244 F\n0.337263 0.943245 0.350244 F\n0.069284 0.069284 0.697466 F\n",
"nsites": 28,
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"elements": [
"Ga",
"H",
"N",
"F"
],
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"density": 2.4720198300828256,
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"volume": 242.87955611810878,
"volume_molar": 5.2237674095341795,
"formula_full": "Ga2 H14 N4 F8",
"formula_reduced": "GaH7(NF2)2",
"formula_anonymous": "AB2C4D7",
"energy": -142.8136204,
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"updated_at": "2021-11-28T01:34:28.038000Z",
"spacegroup": 12
},
{
"id": "mp-1189725",
"created_at": "2022-09-04T14:42:43.901371Z",
"structure_string": "Li8 H4 N4\n1.0\n0.000000 3.600492 0.000000\n0.000000 0.000000 4.917451\n7.839227 0.000000 0.000000\nLi H N\n8 4 4\ndirect\n0.250000 0.035737 0.601817 Li\n0.250000 0.464263 0.101817 Li\n0.750000 0.964263 0.398183 Li\n0.750000 0.535737 0.898183 Li\n0.250000 0.590006 0.702275 Li\n0.250000 0.909994 0.202275 Li\n0.750000 0.409994 0.297725 Li\n0.750000 0.090006 0.797725 Li\n0.250000 0.106919 0.921538 H\n0.250000 0.393081 0.421538 H\n0.750000 0.893081 0.078462 H\n0.750000 0.606919 0.578462 H\n0.250000 0.285832 0.852496 N\n0.250000 0.214168 0.352496 N\n0.750000 0.714168 0.147504 N\n0.750000 0.785832 0.647504 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.3828698384653209,
"density_atomic": 0.11527757999372312,
"volume": 138.7954188565652,
"volume_molar": 5.224034682483712,
"formula_full": "Li8 H4 N4",
"formula_reduced": "Li2HN",
"formula_anonymous": "ABC2",
"energy": -71.52632527,
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"updated_at": "2021-11-28T01:35:54.753000Z",
"spacegroup": 62
},
{
"id": "mp-530274",
"created_at": "2022-09-04T14:39:24.855033Z",
"structure_string": "Al23 B50\n1.0\n6.116707 0.000000 0.000000\n-1.126292 10.088596 0.000000\n-0.976970 -1.189359 10.261999\nAl B\n23 50\ndirect\n0.843269 0.526498 0.606011 Al\n0.767417 0.278949 0.392448 Al\n0.442169 0.320424 0.598448 Al\n0.692738 0.045947 0.197959 Al\n0.357132 0.082801 0.393799 Al\n0.609813 0.799619 0.992503 Al\n0.039254 0.119314 0.599527 Al\n0.281635 0.840992 0.197268 Al\n0.532633 0.566137 0.800329 Al\n0.960746 0.880686 0.400473 Al\n0.195451 0.602886 0.995177 Al\n0.879056 0.638200 0.197844 Al\n0.642868 0.917199 0.606201 Al\n0.120944 0.361800 0.802156 Al\n0.804549 0.397114 0.004823 Al\n0.557831 0.679576 0.401552 Al\n0.718365 0.159008 0.802732 Al\n0.467367 0.433863 0.199671 Al\n0.232583 0.721051 0.607552 Al\n0.390187 0.200381 0.007497 Al\n0.156731 0.473502 0.393989 Al\n0.307262 0.954053 0.802041 Al\n0.000000 0.000000 0.000000 Al\n0.221677 0.492095 0.634313 B\n0.139496 0.586451 0.766477 B\n0.380137 0.306384 0.366599 B\n0.059849 0.345957 0.567475 B\n0.139408 0.253358 0.433516 B\n0.298940 0.066135 0.166283 B\n0.383075 0.972044 0.034811 B\n0.819697 0.292799 0.633464 B\n0.740779 0.384723 0.767655 B\n0.979756 0.105934 0.366278 B\n0.059953 0.012721 0.233126 B\n0.219368 0.826467 0.966417 B\n0.297721 0.733502 0.833109 B\n0.739686 0.052247 0.434183 B\n0.659950 0.145948 0.566093 B\n0.901084 0.864374 0.168435 B\n0.979543 0.773272 0.033196 B\n0.420502 0.093860 0.633365 B\n0.340221 0.187192 0.766029 B\n0.659779 0.812808 0.233971 B\n0.579498 0.906140 0.366635 B\n0.820206 0.625701 0.966000 B\n0.899701 0.532993 0.833133 B\n0.340050 0.854052 0.433907 B\n0.260314 0.947753 0.565817 B\n0.580146 0.572641 0.034329 B\n0.499397 0.666271 0.166178 B\n0.940047 0.987279 0.766874 B\n0.259221 0.615277 0.232345 B\n0.180303 0.707201 0.366536 B\n0.020244 0.894066 0.633722 B\n0.500603 0.333729 0.833822 B\n0.419854 0.427359 0.965671 B\n0.179794 0.374299 0.034000 B\n0.100299 0.467007 0.166867 B\n0.860592 0.746642 0.566484 B\n0.940151 0.654043 0.432525 B\n0.020457 0.226728 0.966804 B\n0.619863 0.693616 0.633401 B\n0.542310 0.786523 0.767207 B\n0.098916 0.135626 0.831565 B\n0.778323 0.507905 0.365687 B\n0.860504 0.413549 0.233523 B\n0.542065 0.453444 0.434120 B\n0.457935 0.546556 0.565880 B\n0.780632 0.173533 0.033583 B\n0.702279 0.266498 0.166891 B\n0.616925 0.027956 0.965189 B\n0.457690 0.213477 0.232793 B\n0.701060 0.933865 0.833717 B\n",
"nsites": 73,
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],
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"volume": 633.2575502973577,
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"formula_full": "Al23 B50",
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"energy": -424.10219518,
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"updated_at": "2021-11-28T01:34:35.217000Z",
"spacegroup": 2
},
{
"id": "mp-695987",
"created_at": "2022-09-04T14:40:16.946583Z",
"structure_string": "Mg4 H40 C4 O32\n1.0\n7.679901 0.000000 0.000000\n0.000000 7.293142 0.000000\n0.000000 2.509000 12.390339\nMg H C O\n4 40 4 32\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.628487 0.639152 0.144272 H\n0.128487 0.360848 0.355728 H\n0.371513 0.360848 0.855728 H\n0.871513 0.639152 0.644272 H\n0.559069 0.259733 0.858371 H\n0.059069 0.740267 0.641629 H\n0.440931 0.740267 0.141629 H\n0.940931 0.259733 0.358371 H\n0.712789 0.558552 0.827565 H\n0.212789 0.441448 0.672435 H\n0.287211 0.441448 0.172435 H\n0.787211 0.558552 0.327565 H\n0.219644 0.296833 0.101662 H\n0.719644 0.703167 0.398338 H\n0.780356 0.703167 0.898338 H\n0.280356 0.296833 0.601662 H\n0.659542 0.907922 0.058879 H\n0.159542 0.092078 0.441121 H\n0.340458 0.092078 0.941121 H\n0.840458 0.907922 0.558879 H\n0.700112 0.119006 0.076404 H\n0.200112 0.880994 0.423596 H\n0.299888 0.880994 0.923596 H\n0.799888 0.119006 0.576404 H\n0.669696 0.034400 0.309185 H\n0.169696 0.965600 0.190815 H\n0.330304 0.965600 0.690815 H\n0.830304 0.034400 0.809185 H\n0.500371 0.096012 0.695430 H\n0.000371 0.903988 0.804570 H\n0.499629 0.903988 0.304570 H\n0.999629 0.096012 0.195430 H\n0.394378 0.625303 0.558571 H\n0.894378 0.374697 0.941429 H\n0.605622 0.374697 0.441429 H\n0.105622 0.625303 0.058571 H\n0.574829 0.643093 0.615794 H\n0.074829 0.356907 0.884206 H\n0.425171 0.356907 0.384206 H\n0.925171 0.643093 0.115794 H\n0.748454 0.347128 0.692056 C\n0.248454 0.652872 0.807944 C\n0.251546 0.652872 0.307944 C\n0.751546 0.347128 0.192056 C\n0.722388 0.519087 0.705595 O\n0.222388 0.480913 0.794405 O\n0.277612 0.480913 0.294405 O\n0.777612 0.519087 0.205595 O\n0.841379 0.318712 0.611621 O\n0.341379 0.681288 0.888379 O\n0.158621 0.681288 0.388379 O\n0.658621 0.318712 0.111621 O\n0.680107 0.208177 0.759331 O\n0.180107 0.791823 0.740669 O\n0.319893 0.791823 0.240669 O\n0.819893 0.208177 0.259331 O\n0.535386 0.707050 0.092839 O\n0.035386 0.292950 0.407161 O\n0.464614 0.292950 0.907161 O\n0.964614 0.707050 0.592839 O\n0.721420 0.581212 0.903971 O\n0.221420 0.418788 0.596029 O\n0.278580 0.418788 0.096029 O\n0.778580 0.581212 0.403971 O\n0.752640 0.010075 0.547779 O\n0.252640 0.989925 0.952221 O\n0.247360 0.989925 0.452221 O\n0.747360 0.010075 0.047779 O\n0.593033 0.935489 0.352054 O\n0.093033 0.064511 0.147946 O\n0.406967 0.064511 0.647946 O\n0.906967 0.935489 0.852054 O\n0.491920 0.712046 0.561806 O\n0.991920 0.287954 0.938194 O\n0.508080 0.287954 0.438194 O\n0.008080 0.712046 0.061806 O\n",
"nsites": 80,
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"elements": [
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"C",
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"volume": 693.990427393786,
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"formula_full": "Mg4 H40 C4 O32",
"formula_reduced": "MgH10CO8",
"formula_anonymous": "ABC8D10",
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"spacegroup": 14
},
{
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}