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{
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"results": [
{
"id": "mp-1297691",
"created_at": "2022-09-04T14:48:25.043794Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.884342 0.184293 -0.089344\n-1.054992 19.132018 -0.928795\n0.175625 -0.117689 5.070664\nLi Mn Co O\n10 4 2 16\ndirect\n0.997434 0.125067 0.371777 Li\n0.002602 0.624919 0.878372 Li\n0.000065 0.374979 0.125047 Li\n0.000013 0.875020 0.625132 Li\n0.491832 0.126453 0.872084 Li\n0.508147 0.623556 0.377931 Li\n0.490305 0.246018 0.237987 Li\n0.503569 0.743778 0.746931 Li\n0.496334 0.006240 0.503010 Li\n0.509736 0.503980 0.012127 Li\n0.019091 0.502598 0.499332 Mn\n0.980937 0.247314 0.750689 Mn\n0.993790 0.003855 0.977716 Mn\n0.006213 0.746183 0.272025 Mn\n0.500011 0.374979 0.625039 Co\n0.499978 0.875034 0.125054 Co\n0.489744 0.054353 0.160429 O\n0.515045 0.554410 0.673833 O\n0.484913 0.195544 0.576199 O\n0.510277 0.695681 0.089417 O\n0.990900 0.195152 0.036402 O\n0.007920 0.691594 0.549667 O\n0.992040 0.058438 0.700187 O\n0.009114 0.554825 0.213672 O\n0.479367 0.309736 0.901401 O\n0.503468 0.806218 0.430121 O\n0.520632 0.440221 0.348613 O\n0.496540 0.943813 0.819785 O\n0.051307 0.434606 0.789688 O\n0.995728 0.933325 0.269665 O\n0.948723 0.315352 0.460335 O\n0.004226 0.816759 0.980332 O\n",
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"elements": [
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"Mn",
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"O"
],
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"density": 3.9215901923067626,
"density_atomic": 0.11398222599521989,
"volume": 280.74552607300365,
"volume_molar": 5.283403361724619,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -212.86933364,
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"updated_at": "2021-11-28T01:39:40.341000Z",
"spacegroup": 2
},
{
"id": "mp-1190536",
"created_at": "2022-09-04T14:39:09.534314Z",
"structure_string": "P2 H12 N2 O8\n1.0\n-3.868360 -3.868360 3.517741\n-3.868360 3.868360 -3.517741\n3.868360 -3.868360 -3.517741\nP H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.618328 0.267428 0.675003 H\n0.907575 0.482572 0.600900 H\n0.381672 0.056675 0.649100 H\n0.092425 0.693325 0.574997 H\n0.592425 0.324997 0.943325 H\n0.118328 0.425003 0.517428 H\n0.407575 0.350900 0.732572 H\n0.881672 0.399100 0.306675 H\n0.883998 0.008998 0.625000 H\n0.116002 0.741002 0.125000 H\n0.383998 0.375000 0.258998 H\n0.616002 0.875000 0.991002 H\n0.500000 0.250000 0.750000 N\n0.000000 0.500000 0.500000 N\n0.730658 0.014013 0.469880 O\n0.955867 0.735987 0.966645 O\n0.269342 0.739222 0.283355 O\n0.044133 0.010778 0.780120 O\n0.544133 0.530120 0.260778 O\n0.230658 0.219880 0.264013 O\n0.455867 0.716645 0.985987 O\n0.769342 0.033355 0.989222 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.8142468004216685,
"density_atomic": 0.11398130420585048,
"volume": 210.56084738823438,
"volume_molar": 5.283446089653442,
"formula_full": "P2 H12 N2 O8",
"formula_reduced": "PH6NO4",
"formula_anonymous": "ABC4D6",
"energy": -142.25519347,
"energy_per_atom": -5.927299727916666,
"energy_above_hull": null,
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"energy_uncorrected": -136.03719347,
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"updated_at": "2021-11-28T01:34:42.011000Z",
"spacegroup": 122
},
{
"id": "mp-626080",
"created_at": "2022-09-04T14:43:05.505966Z",
"structure_string": "V3 H5 O8\n1.0\n1.552893 9.696144 0.000000\n-1.552893 9.696144 0.000000\n0.000000 1.190439 4.661511\nV H O\n3 5 8\ndirect\n0.001252 0.001252 0.481546 V\n0.819259 0.819259 0.377698 V\n0.179513 0.179513 0.622840 V\n0.583153 0.583153 0.097382 H\n0.495338 0.495338 0.957337 H\n0.413213 0.413213 0.905765 H\n0.311592 0.311592 0.925717 H\n0.688563 0.688563 0.072186 H\n0.530336 0.530336 0.200765 O\n0.467866 0.467866 0.794258 O\n0.906098 0.906098 0.419394 O\n0.092864 0.092864 0.577354 O\n0.339106 0.339106 0.080082 O\n0.662743 0.662743 0.912402 O\n0.716999 0.716999 0.357156 O\n0.282702 0.282702 0.640385 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"H",
"O"
],
"chemical_system": "H-O-V",
"density": 3.381460177754916,
"density_atomic": 0.11397843371566277,
"volume": 140.3774335056624,
"volume_molar": 5.283579150616495,
"formula_full": "V3 H5 O8",
"formula_reduced": "V3H5O8",
"formula_anonymous": "A3B5C8",
"energy": -114.55825911,
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"energy_uncorrected": -103.96225911,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:13.104000Z",
"spacegroup": 8
},
{
"id": "mp-25411",
"created_at": "2022-09-04T14:41:14.762251Z",
"structure_string": "Li1 Ni1 O2\n1.0\n-1.452578 -2.516366 0.000476\n1.452582 -2.516369 0.000472\n-0.000004 -1.678482 4.800934\nLi Ni O\n1 1 2\ndirect\n0.500003 0.500003 0.499992 Li\n0.999999 0.999999 0.000002 Ni\n0.257812 0.257813 0.226732 O\n0.742186 0.742185 0.773274 O\n",
"nsites": 4,
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"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.619610546834537,
"density_atomic": 0.11397739694707183,
"volume": 35.09467760399456,
"volume_molar": 5.28362721145187,
"formula_full": "Li1 Ni1 O2",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -23.52659074,
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"energy_uncorrected": -19.61159074,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.840000Z",
"spacegroup": 166
},
{
"id": "mp-1175710",
"created_at": "2022-09-04T14:41:55.577709Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.177196 0.000000 0.000000\n-0.645910 6.402438 0.000000\n-0.632994 -1.080706 8.470323\nLi Mn Co O\n9 2 5 16\ndirect\n0.750438 0.558344 0.942593 Li\n0.250266 0.933844 0.566062 Li\n0.747219 0.313666 0.184737 Li\n0.253531 0.433103 0.056272 Li\n0.746498 0.824549 0.690838 Li\n0.250691 0.184587 0.310040 Li\n0.256549 0.694051 0.814371 Li\n0.744482 0.058670 0.434604 Li\n0.500200 0.125461 0.875057 Li\n0.999689 0.001475 0.998826 Mn\n0.500109 0.373511 0.627248 Mn\n0.999653 0.749856 0.249966 Co\n0.998848 0.499799 0.499940 Co\n0.499858 0.876291 0.122644 Co\n0.000513 0.248844 0.750761 Co\n0.500148 0.626259 0.373868 Co\n0.106456 0.727569 0.039722 O\n0.647691 0.120480 0.658299 O\n0.105758 0.482158 0.293146 O\n0.606928 0.604824 0.163863 O\n0.105723 0.978254 0.789340 O\n0.605617 0.358031 0.410661 O\n0.645963 0.856501 0.926457 O\n0.145237 0.240684 0.543915 O\n0.353188 0.397517 0.824593 O\n0.893578 0.768359 0.460172 O\n0.353566 0.127605 0.088054 O\n0.893401 0.268250 0.962653 O\n0.395777 0.648429 0.587165 O\n0.892715 0.019329 0.215259 O\n0.858412 0.509520 0.703082 O\n0.391298 0.890180 0.335791 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.276104545273888,
"density_atomic": 0.11397510951384529,
"volume": 280.76305551707105,
"volume_molar": 5.2837332516609266,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.78796376,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.685000Z",
"spacegroup": 1
},
{
"id": "mp-1178077",
"created_at": "2022-09-04T14:43:39.195222Z",
"structure_string": "Li24 Mn1 Cr11 O36\n1.0\n4.318915 7.638809 0.000000\n-4.318915 7.638809 0.000000\n0.000000 1.521495 9.575204\nLi Mn Cr O\n24 1 11 36\ndirect\n0.825023 0.008432 0.249146 Li\n0.749719 0.250281 0.000000 Li\n0.667578 0.166505 0.749773 Li\n0.583718 0.082905 0.499495 Li\n0.505193 0.327817 0.251313 Li\n0.500251 0.999667 0.249797 Li\n0.340545 0.158325 0.750856 Li\n0.326342 0.508364 0.749563 Li\n0.251892 0.748108 0.500000 Li\n0.159900 0.341424 0.249690 Li\n0.167605 0.666104 0.250017 Li\n0.084169 0.582823 0.999539 Li\n0.008039 0.825806 0.749685 Li\n0.000333 0.499749 0.750203 Li\n0.991568 0.174977 0.750854 Li\n0.917095 0.416282 0.500505 Li\n0.841675 0.659455 0.249144 Li\n0.833495 0.332422 0.250227 Li\n0.672183 0.494807 0.748687 Li\n0.658576 0.840100 0.750310 Li\n0.491636 0.673658 0.250437 Li\n0.417177 0.915831 0.000461 Li\n0.333896 0.832395 0.749983 Li\n0.174194 0.991961 0.250315 Li\n0.582601 0.417399 0.500000 Mn\n0.922772 0.077228 0.500000 Cr\n0.421389 0.578611 0.000000 Cr\n0.412551 0.254515 0.999874 Cr\n0.255023 0.414974 0.499111 Cr\n0.245515 0.089178 0.500768 Cr\n0.078894 0.921106 0.000000 Cr\n0.088218 0.245239 0.999914 Cr\n0.910822 0.754485 0.499232 Cr\n0.754761 0.911782 0.000086 Cr\n0.745485 0.587449 0.000126 Cr\n0.585026 0.744977 0.500889 Cr\n0.885473 0.023931 0.886811 O\n0.714212 0.214766 0.386299 O\n0.618721 0.118668 0.113852 O\n0.548269 0.048317 0.885816 O\n0.524042 0.385657 0.886725 O\n0.452873 0.310218 0.611090 O\n0.308995 0.448018 0.112935 O\n0.382440 0.527219 0.386424 O\n0.281437 0.142771 0.112971 O\n0.356665 0.219893 0.386942 O\n0.214646 0.714810 0.886057 O\n0.219152 0.357532 0.886235 O\n0.191009 0.051991 0.886705 O\n0.143619 0.282162 0.613474 O\n0.117899 0.617718 0.614143 O\n0.976069 0.114527 0.113189 O\n0.047766 0.548184 0.385541 O\n0.053007 0.190022 0.386876 O\n0.948009 0.808991 0.113295 O\n0.951683 0.451731 0.114184 O\n0.022826 0.886028 0.385998 O\n0.881332 0.381279 0.886148 O\n0.857229 0.718563 0.887029 O\n0.809978 0.946993 0.613124 O\n0.780107 0.643335 0.613058 O\n0.785234 0.285788 0.613701 O\n0.642468 0.780848 0.113765 O\n0.717838 0.856381 0.386526 O\n0.614343 0.475958 0.113275 O\n0.689782 0.547127 0.388910 O\n0.551982 0.691005 0.887065 O\n0.472781 0.617560 0.613576 O\n0.451816 0.952234 0.614459 O\n0.382282 0.882101 0.385857 O\n0.285190 0.785354 0.113943 O\n0.113972 0.977174 0.614002 O\n",
"nsites": 72,
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"elements": [
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"O"
],
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"density": 3.5993106509006343,
"density_atomic": 0.11396045050853068,
"volume": 631.7981341659432,
"volume_molar": 5.284412910906493,
"formula_full": "Li24 Mn1 Cr11 O36",
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"formula_anonymous": "AB11C24D36",
"energy": -500.6051069,
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"updated_at": "2021-11-28T01:36:17.648000Z",
"spacegroup": 5
},
{
"id": "mp-554659",
"created_at": "2022-09-04T14:47:07.144898Z",
"structure_string": "H24 C10 N4 O2\n1.0\n5.572731 0.000000 0.000000\n0.000000 7.131066 0.000000\n0.000000 0.000000 8.832613\nH C N O\n24 10 4 2\ndirect\n0.772540 0.330863 0.957475 H\n0.211985 0.167940 0.662009 H\n0.772540 0.669137 0.957475 H\n0.479177 0.500000 0.827777 H\n0.211985 0.832060 0.662009 H\n0.475187 0.500000 0.303484 H\n0.246082 0.373258 0.202858 H\n0.246082 0.626742 0.202858 H\n0.520823 0.000000 0.327777 H\n0.754109 0.873995 0.426293 H\n0.524813 0.000000 0.803484 H\n0.754109 0.126005 0.426293 H\n0.553218 0.204969 0.068427 H\n0.788015 0.667940 0.162009 H\n0.788015 0.332060 0.162009 H\n0.245891 0.373995 0.926293 H\n0.753918 0.126742 0.702858 H\n0.753918 0.873258 0.702858 H\n0.553218 0.795031 0.068427 H\n0.446782 0.295031 0.568427 H\n0.227460 0.830863 0.457475 H\n0.245891 0.626005 0.926293 H\n0.227460 0.169137 0.457475 H\n0.446782 0.704969 0.568427 H\n0.330579 0.828700 0.563178 C\n0.669421 0.671300 0.063178 C\n0.869431 0.500000 0.571177 C\n0.641844 0.000000 0.425819 C\n0.130569 0.000000 0.071177 C\n0.358156 0.500000 0.925819 C\n0.330579 0.171300 0.563178 C\n0.669421 0.328700 0.063178 C\n0.642457 0.000000 0.704025 C\n0.357543 0.500000 0.204025 C\n0.487255 0.000000 0.565137 N\n0.133304 0.000000 0.207209 N\n0.866696 0.500000 0.707209 N\n0.512745 0.500000 0.065137 N\n0.129767 0.000000 0.931691 O\n0.870233 0.500000 0.431691 O\n",
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"formula_full": "H24 C10 N4 O2",
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"energy": -227.74173111000005,
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"spacegroup": 31
},
{
"id": "mp-1176026",
"created_at": "2022-09-04T14:47:05.412025Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.740557 0.000000 0.000000\n-2.842600 5.087256 0.000000\n-1.443305 -1.010321 9.615546\nLi Mn Co O\n9 2 5 16\ndirect\n0.756092 0.867928 0.269309 Li\n0.757166 0.629697 0.730312 Li\n0.762240 0.386123 0.262427 Li\n0.253076 0.380397 0.265328 Li\n0.241623 0.112262 0.731823 Li\n0.245655 0.865660 0.266499 Li\n0.744637 0.123168 0.736453 Li\n0.241434 0.626834 0.736942 Li\n0.000055 0.749680 0.499411 Li\n0.000812 0.001175 0.000900 Mn\n0.499285 0.499652 0.999697 Mn\n0.999716 0.500037 0.999178 Co\n0.999985 0.251124 0.500839 Co\n0.498422 0.249026 0.498782 Co\n0.499710 0.000811 0.000223 Co\n0.500292 0.750123 0.500738 Co\n0.870409 0.192871 0.105049 O\n0.853281 0.931959 0.613967 O\n0.855567 0.657604 0.116494 O\n0.369809 0.689436 0.104853 O\n0.383393 0.457717 0.615313 O\n0.374408 0.192952 0.106830 O\n0.862049 0.418033 0.615496 O\n0.386006 0.931877 0.613689 O\n0.612897 0.568568 0.387404 O\n0.627680 0.309566 0.893899 O\n0.617172 0.042109 0.384409 O\n0.135416 0.081154 0.382597 O\n0.128925 0.810489 0.893906 O\n0.149187 0.569674 0.388105 O\n0.627335 0.809285 0.894563 O\n0.146268 0.343012 0.884562 O\n",
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"elements": [
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],
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"volume": 280.8093576558478,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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