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{
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"results": [
{
"id": "mp-1175920",
"created_at": "2022-09-04T14:45:08.645540Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.928909 0.000000 0.000000\n-2.614845 -5.877023 0.000000\n-2.840619 0.102213 -8.129486\nLi Mn Co O\n9 2 5 16\ndirect\n0.761820 0.752807 0.257083 Li\n0.257628 0.005645 0.498457 Li\n0.243817 0.743967 0.256989 Li\n0.743531 0.006795 0.492209 Li\n0.748220 0.254932 0.742873 Li\n0.246786 0.250555 0.745539 Li\n0.246456 0.489982 0.004750 Li\n0.757969 0.503452 0.003970 Li\n0.500585 0.249862 0.255558 Li\n0.008596 0.004898 0.999983 Mn\n0.505506 0.004859 0.001522 Mn\n0.986475 0.491684 0.498616 Co\n0.501496 0.748977 0.747128 Co\n0.001380 0.252592 0.250803 Co\n0.494737 0.494664 0.499751 Co\n0.999275 0.749054 0.748031 Co\n0.106666 0.011131 0.236140 O\n0.615722 0.267644 0.500191 O\n0.656818 0.022824 0.237966 O\n0.099541 0.256405 0.485567 O\n0.115475 0.515097 0.739226 O\n0.613532 0.513052 0.739970 O\n0.646565 0.774839 0.989740 O\n0.110598 0.757696 0.990857 O\n0.338873 0.473882 0.264304 O\n0.890530 0.738996 0.511926 O\n0.888325 0.484263 0.261654 O\n0.386692 0.736016 0.510544 O\n0.390061 0.986699 0.759934 O\n0.889928 0.988992 0.760378 O\n0.898777 0.247068 0.010099 O\n0.347624 0.220670 0.998243 O\n",
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"elements": [
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"O"
],
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"density": 4.238312863782094,
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"volume": 283.26652996782116,
"volume_molar": 5.330846612696804,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.35613483,
"energy_per_atom": -6.5111292134375,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.618000Z",
"spacegroup": 1
},
{
"id": "mp-707983",
"created_at": "2022-09-04T14:46:12.745776Z",
"structure_string": "Ca4 Mg2 B4 H32 C4 O36\n1.0\n6.800071 0.000000 0.000000\n0.000000 10.690581 0.000000\n0.000000 5.699610 9.985330\nCa Mg B H C O\n4 2 4 32 4 36\ndirect\n0.499205 0.941756 0.795281 Ca\n0.000795 0.941756 0.295281 Ca\n0.500795 0.058244 0.204719 Ca\n0.999205 0.058244 0.704719 Ca\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.796494 0.743664 0.004559 B\n0.703506 0.743664 0.504559 B\n0.203506 0.256336 0.995441 B\n0.296494 0.256336 0.495441 B\n0.329466 0.522848 0.623164 H\n0.170534 0.522848 0.123164 H\n0.670534 0.477152 0.376836 H\n0.829466 0.477152 0.876836 H\n0.386532 0.238906 0.671566 H\n0.113468 0.238906 0.171566 H\n0.613468 0.761094 0.328434 H\n0.886532 0.761094 0.828434 H\n0.036310 0.294007 0.833043 H\n0.463690 0.294007 0.333043 H\n0.963690 0.705993 0.166957 H\n0.536310 0.705993 0.666957 H\n0.182572 0.479866 0.897514 H\n0.317428 0.479866 0.397514 H\n0.817428 0.520134 0.102486 H\n0.682572 0.520134 0.602486 H\n0.435321 0.228737 0.891494 H\n0.064679 0.228737 0.391494 H\n0.564679 0.771263 0.108506 H\n0.935321 0.771263 0.608506 H\n0.246770 0.028319 0.953595 H\n0.253230 0.028319 0.453595 H\n0.753230 0.971681 0.046405 H\n0.746770 0.971681 0.546405 H\n0.155568 0.568296 0.680759 H\n0.344432 0.568296 0.180759 H\n0.844432 0.431704 0.319241 H\n0.655568 0.431704 0.819241 H\n0.130387 0.881597 0.983755 H\n0.369613 0.881597 0.483755 H\n0.869613 0.118403 0.016245 H\n0.630387 0.118403 0.516245 H\n0.230599 0.746590 0.777027 C\n0.269401 0.746590 0.277027 C\n0.769401 0.253410 0.222973 C\n0.730599 0.253410 0.722973 C\n0.210805 0.884827 0.706896 O\n0.289195 0.884827 0.206896 O\n0.789195 0.115173 0.293104 O\n0.710805 0.115173 0.793104 O\n0.394354 0.697827 0.844007 O\n0.105646 0.697827 0.344007 O\n0.605646 0.302173 0.155993 O\n0.894354 0.302173 0.655993 O\n0.203291 0.968632 0.913782 O\n0.296709 0.968632 0.413782 O\n0.796709 0.031368 0.086218 O\n0.703291 0.031368 0.586218 O\n0.092457 0.661455 0.779019 O\n0.407543 0.661455 0.279019 O\n0.907543 0.338545 0.220981 O\n0.592457 0.338545 0.720981 O\n0.724894 0.597648 0.044292 O\n0.775106 0.597648 0.544292 O\n0.275106 0.402352 0.955708 O\n0.224894 0.402352 0.455708 O\n0.983995 0.738167 0.071810 O\n0.516005 0.738167 0.571810 O\n0.016005 0.261833 0.928190 O\n0.483995 0.261833 0.428190 O\n0.641352 0.828123 0.025955 O\n0.858648 0.828123 0.525955 O\n0.358648 0.171877 0.974045 O\n0.141352 0.171877 0.474045 O\n0.311105 0.506115 0.142811 O\n0.188895 0.506115 0.642811 O\n0.688895 0.493885 0.857189 O\n0.811105 0.493885 0.357189 O\n0.829766 0.826345 0.856751 O\n0.670234 0.826345 0.356751 O\n0.170234 0.173655 0.143249 O\n0.329766 0.173655 0.643249 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-Ca-H-Mg-O",
"density": 2.0781111863775505,
"density_atomic": 0.11296311885529053,
"volume": 725.9006375792854,
"volume_molar": 5.331068069849028,
"formula_full": "Ca4 Mg2 B4 H32 C4 O36",
"formula_reduced": "Ca2MgB2H16(CO9)2",
"formula_anonymous": "AB2C2D2E16F18",
"energy": -516.68321157,
"energy_per_atom": -6.301014775243903,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -491.95121157,
"band_gap": 4.640300000000001,
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"is_magnetic": false,
"total_magnetization": 0.0031993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.902000Z",
"spacegroup": 14
},
{
"id": "mp-1174920",
"created_at": "2022-09-04T14:43:23.902928Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.899603 0.000000 0.000000\n-2.745767 5.887585 0.000000\n-1.502836 -1.593539 6.116969\nLi Mn Co O\n7 2 3 12\ndirect\n0.249844 0.500804 0.005584 Li\n0.733925 0.163154 0.667297 Li\n0.740509 0.836774 0.324876 Li\n0.261635 0.165474 0.671834 Li\n0.755662 0.498186 0.004074 Li\n0.255083 0.833263 0.328558 Li\n0.498462 0.002495 0.002639 Li\n0.997121 0.003435 0.001968 Mn\n0.504094 0.670818 0.667353 Mn\n0.984777 0.323800 0.329881 Co\n0.014732 0.671056 0.668979 Co\n0.500298 0.329908 0.332673 Co\n0.889308 0.245823 0.014111 O\n0.374499 0.895233 0.662804 O\n0.390498 0.572716 0.349745 O\n0.860383 0.907222 0.681244 O\n0.346296 0.232235 0.016736 O\n0.888615 0.572453 0.346889 O\n0.641401 0.759919 0.980194 O\n0.158031 0.436498 0.657122 O\n0.097100 0.083523 0.314697 O\n0.624735 0.430450 0.651793 O\n0.107119 0.757530 0.981532 O\n0.625876 0.107232 0.337420 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1207278996122305,
"density_atomic": 0.11295747718670798,
"volume": 212.46933445875635,
"volume_molar": 5.331334330392289,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.04586867,
"energy_per_atom": -6.585244527916667,
"energy_above_hull": null,
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"energy_uncorrected": -141.55186867,
"band_gap": 0.7672999999999996,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.769000Z",
"spacegroup": 1
},
{
"id": "mp-6933",
"created_at": "2022-09-04T14:41:04.243355Z",
"structure_string": "Mn1 N1\n1.0\n0.000000 2.068693 2.068693\n2.068693 0.000000 2.068693\n2.068693 2.068693 0.000000\nMn N\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"N"
],
"chemical_system": "Mn-N",
"density": 6.465946944815858,
"density_atomic": 0.11295666598470842,
"volume": 17.70590502618722,
"volume_molar": 5.331372617544547,
"formula_full": "Mn1 N1",
"formula_reduced": "MnN",
"formula_anonymous": "AB",
"energy": -18.27543349,
"energy_per_atom": -9.137716745,
"energy_above_hull": null,
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"energy_uncorrected": -17.91443349,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.9483819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.375000Z",
"spacegroup": 225
},
{
"id": "mp-1175734",
"created_at": "2022-09-04T14:39:44.647779Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.183884 0.000000 0.000000\n-0.628236 6.422807 0.000000\n-0.635747 -1.123002 8.508861\nLi Mn Co O\n9 2 5 16\ndirect\n0.761468 0.562978 0.945092 Li\n0.249857 0.932788 0.558614 Li\n0.757986 0.321754 0.192125 Li\n0.243476 0.453266 0.066874 Li\n0.749311 0.813750 0.682821 Li\n0.241576 0.183928 0.312217 Li\n0.237757 0.685026 0.811932 Li\n0.758281 0.050342 0.427251 Li\n0.001560 0.751651 0.249204 Li\n0.999969 0.997696 0.003094 Mn\n0.499779 0.375495 0.623896 Mn\n0.499331 0.126556 0.874863 Co\n0.000409 0.499703 0.498270 Co\n0.506705 0.870935 0.130348 Co\n0.000285 0.250255 0.749455 Co\n0.498059 0.624030 0.375776 Co\n0.116643 0.737060 0.027228 O\n0.612984 0.104817 0.667394 O\n0.155720 0.488895 0.303967 O\n0.601499 0.604695 0.166222 O\n0.111038 0.983613 0.787037 O\n0.608867 0.356237 0.409098 O\n0.642747 0.869615 0.923053 O\n0.106221 0.227491 0.538287 O\n0.387699 0.393089 0.838961 O\n0.846894 0.747583 0.458589 O\n0.356039 0.128398 0.077770 O\n0.888060 0.271065 0.960692 O\n0.388299 0.647801 0.587622 O\n0.879921 0.036000 0.205323 O\n0.892216 0.516387 0.708960 O\n0.399345 0.887101 0.337964 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.237763332328095,
"density_atomic": 0.11295316444722613,
"volume": 283.30326252126395,
"volume_molar": 5.331537889594637,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.30362527,
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"band_gap": 0.3715000000000001,
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"updated_at": "2021-11-28T01:34:44.175000Z",
"spacegroup": 1
},
{
"id": "mp-1175613",
"created_at": "2022-09-04T14:40:06.499147Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.902627 0.000000 0.000000\n-0.308203 5.906180 0.000000\n-0.105346 -0.128864 8.126572\nLi Mn Co O\n9 2 5 16\ndirect\n0.005236 0.496214 0.003746 Li\n0.251022 0.749386 0.251416 Li\n0.251439 0.250559 0.750204 Li\n0.494190 0.496400 0.007658 Li\n0.497161 0.003372 0.496237 Li\n0.748221 0.248517 0.748827 Li\n0.749930 0.748456 0.249783 Li\n0.004323 0.003638 0.492139 Li\n0.249959 0.252032 0.249784 Li\n0.000861 0.002943 0.003444 Mn\n0.004784 0.494912 0.499264 Mn\n0.500382 0.497909 0.496116 Co\n0.748829 0.748869 0.749778 Co\n0.494308 0.008014 0.006180 Co\n0.752474 0.252361 0.250718 Co\n0.247013 0.751563 0.749097 Co\n0.749761 0.766223 0.986944 O\n0.002310 0.996276 0.233468 O\n0.014663 0.512724 0.739314 O\n0.230982 0.769995 0.989729 O\n0.241363 0.284760 0.501114 O\n0.513150 0.513802 0.737694 O\n0.520898 0.013885 0.240125 O\n0.767052 0.254761 0.492952 O\n0.245096 0.230254 0.997439 O\n0.500955 0.498410 0.266621 O\n0.484049 0.985115 0.757404 O\n0.770007 0.232607 0.006844 O\n0.760687 0.717735 0.511474 O\n0.981023 0.987516 0.760671 O\n0.982790 0.486139 0.263574 O\n0.235082 0.744651 0.510242 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.237686926528634,
"density_atomic": 0.11295112793028209,
"volume": 283.30837049942227,
"volume_molar": 5.331634017605477,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.84931434,
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"updated_at": "2021-11-28T01:34:48.331000Z",
"spacegroup": 1
},
{
"id": "mp-1175953",
"created_at": "2022-09-04T14:44:57.859038Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.911096 0.000000 0.000000\n1.450502 6.272843 0.000000\n1.912762 0.108594 7.640744\nLi Mn Co O\n9 2 5 16\ndirect\n0.074997 0.133731 0.621762 Li\n0.811910 0.621382 0.127137 Li\n0.548611 0.129893 0.619857 Li\n0.940682 0.862471 0.385004 Li\n0.689591 0.384654 0.867676 Li\n0.434954 0.861641 0.385643 Li\n0.314073 0.622808 0.131074 Li\n0.180505 0.384298 0.860771 Li\n0.246853 0.502669 0.502397 Li\n0.004666 0.998587 0.998835 Mn\n0.620882 0.252981 0.254976 Mn\n0.746021 0.499854 0.502276 Co\n0.505670 0.998913 0.000209 Co\n0.370071 0.750584 0.743921 Co\n0.125349 0.252355 0.258067 Co\n0.881458 0.746908 0.745313 Co\n0.275001 0.052394 0.819588 O\n0.016719 0.537696 0.316757 O\n0.795412 0.042205 0.834992 O\n0.135828 0.813830 0.575115 O\n0.898873 0.293084 0.065144 O\n0.641323 0.796156 0.567496 O\n0.534842 0.543603 0.305584 O\n0.417938 0.289948 0.083892 O\n0.830382 0.204367 0.420156 O\n0.602214 0.713584 0.927870 O\n0.359592 0.183308 0.422854 O\n0.737272 0.949776 0.181192 O\n0.479577 0.456095 0.683940 O\n0.209580 0.961299 0.167917 O\n0.112299 0.701828 0.937104 O\n0.956859 0.457097 0.685480 O\n",
"nsites": 32,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.237602295078532,
"density_atomic": 0.11294887216719407,
"volume": 283.31402860430137,
"volume_molar": 5.331740498555529,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.71536437,
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"updated_at": "2021-11-28T01:36:47.785000Z",
"spacegroup": 1
},
{
"id": "mp-1175666",
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