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{
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"results": [
{
"id": "mp-1202387",
"created_at": "2022-09-04T14:48:11.036278Z",
"structure_string": "Co4 P4 N20 O24\n1.0\n-6.736154 0.000000 1.536130\n0.000000 -11.075764 0.000000\n5.954946 0.000000 10.058455\nCo P N O\n4 4 20 24\ndirect\n0.669640 0.654000 0.844106 Co\n0.830360 0.154000 0.655894 Co\n0.330360 0.346000 0.155894 Co\n0.169640 0.846000 0.344106 Co\n0.226122 0.524493 0.757415 P\n0.273878 0.024493 0.742585 P\n0.773878 0.475507 0.242585 P\n0.726122 0.975507 0.257415 P\n0.453187 0.694024 0.909846 N\n0.046813 0.194024 0.590154 N\n0.546813 0.305976 0.090154 N\n0.953187 0.805976 0.409846 N\n0.864486 0.789932 0.910754 N\n0.635514 0.289932 0.589246 N\n0.135514 0.210068 0.089246 N\n0.364486 0.710068 0.410754 N\n0.793321 0.525672 0.900462 N\n0.706679 0.025672 0.599538 N\n0.206679 0.474328 0.099538 N\n0.293321 0.974328 0.400462 N\n0.523465 0.638971 0.697887 N\n0.976535 0.138971 0.802113 N\n0.476535 0.361029 0.302113 N\n0.023465 0.861029 0.197887 N\n0.995013 0.853813 0.941094 N\n0.504987 0.353813 0.558906 N\n0.004987 0.146187 0.058906 N\n0.495013 0.646187 0.441094 N\n0.376017 0.431549 0.818026 O\n0.123983 0.931549 0.681974 O\n0.623983 0.568451 0.181974 O\n0.876017 0.068451 0.318026 O\n0.837004 0.423802 0.900042 O\n0.662996 0.923802 0.599958 O\n0.162996 0.576198 0.099958 O\n0.337004 0.076198 0.400042 O\n0.010732 0.509156 0.686874 O\n0.489268 0.009156 0.813126 O\n0.989268 0.490844 0.313126 O\n0.510732 0.990844 0.186874 O\n0.242080 0.645563 0.843285 O\n0.257920 0.145563 0.656715 O\n0.757920 0.354437 0.156715 O\n0.742080 0.854437 0.343285 O\n0.346320 0.598092 0.651815 O\n0.153680 0.098092 0.848185 O\n0.653680 0.401908 0.348185 O\n0.846320 0.901908 0.151815 O\n0.954326 0.755049 0.498417 O\n0.545674 0.255049 0.001583 O\n0.045674 0.244951 0.501583 O\n0.454326 0.744951 0.998417 O\n",
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"P",
"N",
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],
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"formula_full": "Co4 P4 N20 O24",
"formula_reduced": "CoPN5O6",
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"energy": -369.33969499,
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"updated_at": "2021-11-28T01:38:23.283000Z",
"spacegroup": 14
},
{
"id": "mp-975554",
"created_at": "2022-09-04T14:48:17.069532Z",
"structure_string": "Pu3 Sc1\n1.0\n0.000000 3.546047 3.546047\n3.546047 0.000000 3.546047\n3.546047 3.546047 0.000000\nPu Sc\n3 1\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Pu-Sc",
"density": 14.467117703985076,
"density_atomic": 0.04485352020076733,
"volume": 89.1791766197109,
"volume_molar": 13.426238861620002,
"formula_full": "Pu3 Sc1",
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"formula_anonymous": "AB3",
"energy": -48.40876893,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:36.557000Z",
"spacegroup": 225
},
{
"id": "mp-777369",
"created_at": "2022-09-04T14:48:11.113329Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.785599 0.000000 0.000000\n0.390280 5.697260 0.000000\n0.341429 0.511695 7.846571\nMn O F\n6 5 7\ndirect\n0.510577 0.484934 0.998666 Mn\n0.522927 0.850756 0.676655 Mn\n0.488886 0.175028 0.331187 Mn\n0.994648 0.326578 0.670405 Mn\n0.024926 0.655961 0.327502 Mn\n0.962816 0.005874 0.995892 Mn\n0.807892 0.043102 0.773660 O\n0.691050 0.199901 0.105343 O\n0.697656 0.542500 0.771229 O\n0.304912 0.127464 0.563910 O\n0.317137 0.460220 0.225575 O\n0.811649 0.372619 0.434127 F\n0.798797 0.697676 0.103149 F\n0.700596 0.872249 0.420192 F\n0.286728 0.794270 0.912914 F\n0.200326 0.628665 0.573335 F\n0.179046 0.966072 0.216274 F\n0.199432 0.296131 0.899987 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.2117046971299255,
"density_atomic": 0.08413762561906947,
"volume": 213.9352028008783,
"volume_molar": 7.157488359922419,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.71149694,
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"updated_at": "2021-11-28T01:38:24.773000Z",
"spacegroup": 1
},
{
"id": "mp-1096749",
"created_at": "2022-09-04T14:48:11.133533Z",
"structure_string": "Sc2 In1 Ga1\n1.0\n-5.503802 6.016233 8.530094\n5.503802 -6.016233 8.530094\n5.503802 6.016233 -8.530094\nSc In Ga\n2 1 1\ndirect\n0.000000 0.237986 0.237986 Sc\n0.000000 0.762014 0.762014 Sc\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"In",
"Ga"
],
"chemical_system": "Ga-In-Sc",
"density": 0.40338109794710414,
"density_atomic": 0.0035404521872951017,
"volume": 1129.7991862039498,
"volume_molar": 170.09524324634089,
"formula_full": "Sc2 In1 Ga1",
"formula_reduced": "Sc2InGa",
"formula_anonymous": "ABC2",
"energy": -10.42711184,
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"updated_at": "2021-11-28T01:38:40.351000Z",
"spacegroup": 71
},
{
"id": "mp-1176235",
"created_at": "2022-09-04T14:48:11.156607Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.951385 0.000000 0.000000\n-1.253542 4.931629 0.000000\n-0.909837 -1.046137 19.864749\nLi Mn Co O\n9 2 5 16\ndirect\n0.323997 0.572425 0.061903 Li\n0.936576 0.684753 0.187769 Li\n0.561971 0.816069 0.312189 Li\n0.189878 0.934189 0.439602 Li\n0.812840 0.064956 0.562518 Li\n0.441758 0.183159 0.689870 Li\n0.068178 0.302642 0.814283 Li\n0.655967 0.428687 0.931436 Li\n0.390476 0.890359 0.874119 Li\n0.999096 0.005952 0.994242 Mn\n0.866418 0.373413 0.376883 Mn\n0.617971 0.122320 0.123946 Co\n0.244533 0.244038 0.250031 Co\n0.510916 0.503202 0.501258 Co\n0.134491 0.625639 0.626640 Co\n0.753371 0.747567 0.755888 Co\n0.617273 0.251037 0.028035 O\n0.277590 0.385203 0.156089 O\n0.893434 0.507852 0.283756 O\n0.548672 0.641129 0.410797 O\n0.189958 0.762863 0.533609 O\n0.775303 0.879999 0.661301 O\n0.422867 0.003187 0.777705 O\n0.034317 0.155777 0.912116 O\n0.962760 0.866529 0.090684 O\n0.598996 0.986926 0.219037 O\n0.185719 0.106129 0.343694 O\n0.825494 0.238506 0.468011 O\n0.485551 0.366372 0.590340 O\n0.073389 0.490093 0.716978 O\n0.714753 0.599019 0.833253 O\n0.385487 0.760012 0.972024 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152301969755411,
"density_atomic": 0.11067528090736048,
"volume": 289.1341204436178,
"volume_molar": 5.441269911969563,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.10558143,
"energy_per_atom": -6.5032994196875,
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"updated_at": "2021-11-28T01:38:21.798000Z",
"spacegroup": 1
},
{
"id": "mp-11855",
"created_at": "2022-09-04T14:48:11.091755Z",
"structure_string": "Er4 Mn8\n1.0\n2.659138 -4.605761 0.000000\n2.659138 4.605761 0.000000\n0.000000 0.000000 8.073171\nEr Mn\n4 8\ndirect\n0.333333 0.666667 0.440133 Er\n0.666667 0.333333 0.559867 Er\n0.666667 0.333333 0.940133 Er\n0.333333 0.666667 0.059867 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.831065 0.168935 0.250000 Mn\n0.831065 0.662130 0.250000 Mn\n0.337870 0.168935 0.250000 Mn\n0.168935 0.831065 0.750000 Mn\n0.168935 0.337870 0.750000 Mn\n0.662130 0.831065 0.750000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Er-Mn",
"density": 9.308596078111144,
"density_atomic": 0.06068269003366726,
"volume": 197.7499677971148,
"volume_molar": 9.92398451133077,
"formula_full": "Er4 Mn8",
"formula_reduced": "ErMn2",
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"energy": -91.15498241,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:35.406000Z",
"spacegroup": 194
},
{
"id": "mp-775197",
"created_at": "2022-09-04T14:48:11.094934Z",
"structure_string": "Mn3 Nb1 P4 O16\n1.0\n5.080267 0.000129 0.000005\n0.002695 10.215254 -0.000026\n0.000006 -0.000015 6.072584\nMn Nb P O\n3 1 4 16\ndirect\n0.021110 0.730504 0.749993 Mn\n0.462598 0.219137 0.750002 Mn\n0.546394 0.771964 0.249997 Mn\n0.966306 0.279676 0.250001 Nb\n0.079885 0.604522 0.250000 P\n0.388378 0.098300 0.250001 P\n0.595658 0.901422 0.749998 P\n0.937385 0.406103 0.750002 P\n0.137580 0.446080 0.250001 O\n0.220403 0.663961 0.047571 O\n0.220397 0.663962 0.452434 O\n0.230921 0.383583 0.750001 O\n0.301913 0.877480 0.750001 O\n0.235240 0.171364 0.057339 O\n0.235241 0.171364 0.442664 O\n0.362496 0.953609 0.249999 O\n0.660977 0.047637 0.750000 O\n0.742877 0.827610 0.553888 O\n0.742883 0.827608 0.946104 O\n0.678686 0.146086 0.249999 O\n0.782688 0.611266 0.250000 O\n0.805536 0.326466 0.545931 O\n0.805537 0.326465 0.954070 O\n0.838910 0.543829 0.750003 O\n",
"nsites": 24,
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"formula_full": "Mn3 Nb1 P4 O16",
"formula_reduced": "Mn3Nb(PO4)4",
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"energy": -200.54602606,
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"spacegroup": 6
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{
"id": "mp-1097309",
"created_at": "2022-09-04T14:48:11.098255Z",
"structure_string": "Ba2 In1 Hg1\n1.0\n-6.872352 7.082815 9.664029\n6.872352 -7.082815 9.664029\n6.872352 7.082815 -9.664029\nBa In Hg\n2 1 1\ndirect\n0.762761 0.000000 0.762761 Ba\n0.237239 0.000000 0.237239 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"volume": 1881.6095561198456,
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"formula_full": "Ba2 In1 Hg1",
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"updated_at": "2021-11-28T01:38:25.337000Z",
"spacegroup": 71
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{
"id": "mp-1192679",
"created_at": "2022-09-04T14:48:11.125303Z",
"structure_string": "Be8 Si4 O18\n1.0\n0.000000 0.000000 4.654802\n8.696009 0.000000 0.000000\n-4.348005 7.966205 0.000000\nBe Si O\n8 4 18\ndirect\n0.623485 0.130365 0.905053 Be\n0.623485 0.774688 0.905053 Be\n0.123485 0.869635 0.094947 Be\n0.123485 0.225312 0.094947 Be\n0.622271 0.102003 0.567716 Be\n0.622271 0.465713 0.567716 Be\n0.122271 0.897997 0.432284 Be\n0.122271 0.534287 0.432284 Be\n0.124567 0.201401 0.764621 Si\n0.124567 0.563220 0.764621 Si\n0.624567 0.798599 0.235379 Si\n0.624567 0.436780 0.235379 Si\n0.467075 0.145799 0.748688 O\n0.467075 0.602889 0.748688 O\n0.967075 0.854201 0.251312 O\n0.967075 0.397111 0.251312 O\n0.965828 0.181364 0.916124 O\n0.965828 0.734761 0.916124 O\n0.465828 0.818636 0.083876 O\n0.465828 0.265239 0.083876 O\n0.967384 0.069173 0.585502 O\n0.967384 0.516329 0.585502 O\n0.467384 0.930827 0.414498 O\n0.467384 0.483671 0.414498 O\n0.086364 0.405413 0.810826 O\n0.586364 0.594587 0.189174 O\n0.552000 0.275456 0.550911 O\n0.052000 0.724544 0.449089 O\n0.553414 0.942252 0.884505 O\n0.053414 0.057748 0.115495 O\n",
"nsites": 30,
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"elements": [
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"density": 2.432835021953948,
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"volume": 322.45763990986404,
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"formula_full": "Be8 Si4 O18",
"formula_reduced": "Be4Si2O9",
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"energy": -225.70393402,
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"spacegroup": 36
},
{
"id": "mp-1173959",
"created_at": "2022-09-04T14:48:11.159783Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n5.091009 0.000000 0.000000\n2.238985 4.585656 0.000000\n1.457288 0.372107 4.880153\nLi Mn Co O\n3 2 1 6\ndirect\n0.857539 0.312243 0.492610 Li\n0.142461 0.687757 0.507390 Li\n0.500000 0.000000 0.500000 Li\n0.332244 0.332945 0.999277 Mn\n0.667756 0.667055 0.000723 Mn\n0.000000 0.000000 0.000000 Co\n0.239464 0.018884 0.233666 O\n0.599711 0.328651 0.215927 O\n0.900120 0.679582 0.237223 O\n0.400289 0.671349 0.784073 O\n0.760536 0.981116 0.766334 O\n0.099880 0.320418 0.762777 O\n",
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"elements": [
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"Co",
"O"
],
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"volume": 113.93017779773444,
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"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -84.57168588,
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"spacegroup": 2
},
{
"id": "mp-1315117",
"created_at": "2022-09-04T14:48:11.147342Z",
"structure_string": "Li10 Mn6 O16\n1.0\n4.992153 -0.101981 0.279387\n-1.510027 4.850911 0.208412\n-0.455202 -0.411067 11.854038\nLi Mn O\n10 6 16\ndirect\n0.004772 0.501992 0.124942 Li\n0.994823 0.497633 0.625043 Li\n0.999730 0.499739 0.375020 Li\n0.000401 0.500238 0.875035 Li\n0.503731 0.004895 0.125304 Li\n0.496234 0.994877 0.624686 Li\n0.502808 0.504469 0.240503 Li\n0.503318 0.505315 0.750762 Li\n0.497348 0.495472 0.999405 Li\n0.496802 0.495199 0.509535 Li\n0.500261 0.000370 0.875059 Mn\n0.499769 0.999803 0.374907 Mn\n0.005723 0.001866 0.002652 Mn\n0.991444 0.991951 0.502337 Mn\n0.008178 0.007680 0.247568 Mn\n0.994660 0.998471 0.747378 Mn\n0.235290 0.248693 0.138891 O\n0.206761 0.221692 0.614478 O\n0.792985 0.778044 0.135434 O\n0.764533 0.751050 0.611099 O\n0.241967 0.217893 0.374676 O\n0.263292 0.234071 0.881266 O\n0.757526 0.781708 0.375178 O\n0.737479 0.766684 0.868840 O\n0.741436 0.214338 0.488651 O\n0.746260 0.218918 0.990298 O\n0.753064 0.224863 0.259314 O\n0.745345 0.225326 0.755963 O\n0.258042 0.785171 0.261234 O\n0.254322 0.781586 0.759865 O\n0.246501 0.774762 0.490550 O\n0.255195 0.775232 0.994128 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.7969699485841235,
"density_atomic": 0.11170631660939306,
"volume": 286.465447714075,
"volume_molar": 5.391047653158063,
"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -222.00698067,
"energy_per_atom": -6.9377181459375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.00698067,
"band_gap": 0.7046000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9935536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.289000Z",
"spacegroup": 2
},
{
"id": "mp-1403705",
"created_at": "2022-09-04T14:48:11.149996Z",
"structure_string": "Mn3 Zn2 O8\n1.0\n2.890469 4.997761 0.000000\n-2.890469 4.997761 0.000000\n0.000000 1.193716 4.828040\nMn Zn O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.744079 0.255921 0.500000 Mn\n0.255921 0.744079 0.500000 Mn\n0.288218 0.288218 0.119108 Zn\n0.711782 0.711782 0.880892 Zn\n0.607251 0.607251 0.588834 O\n0.392749 0.392749 0.411166 O\n0.100768 0.100768 0.619900 O\n0.899232 0.899232 0.380100 O\n0.111927 0.658430 0.875575 O\n0.658430 0.111927 0.875575 O\n0.341570 0.888073 0.124425 O\n0.888073 0.341570 0.124425 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.042993614225286,
"density_atomic": 0.09319630573245034,
"volume": 139.49050767442046,
"volume_molar": 6.461780553070924,
"formula_full": "Mn3 Zn2 O8",
"formula_reduced": "Mn3Zn2O8",
"formula_anonymous": "A2B3C8",
"energy": -93.29908376,
"energy_per_atom": -7.176852596923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.79908376,
"band_gap": 1.2298999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9997968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.144000Z",
"spacegroup": 12
}
]
}