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{
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"results": [
{
"id": "mp-1379862",
"created_at": "2022-09-04T14:47:10.063522Z",
"structure_string": "Mg2 Cu2 P4 O14\n1.0\n6.205773 0.000000 0.000000\n1.014977 6.233880 0.000000\n1.220979 2.427584 6.469350\nMg Cu P O\n2 2 4 14\ndirect\n0.894535 0.281411 0.160942 Mg\n0.105465 0.718589 0.839058 Mg\n0.679165 0.095207 0.783126 Cu\n0.320835 0.904793 0.216874 Cu\n0.172127 0.229991 0.749333 P\n0.827873 0.770009 0.250667 P\n0.623850 0.632769 0.694876 P\n0.376150 0.367231 0.305124 P\n0.765122 0.607210 0.481829 O\n0.234878 0.392790 0.518171 O\n0.004141 0.069034 0.755802 O\n0.995859 0.930966 0.244198 O\n0.608715 0.268719 0.350909 O\n0.391285 0.731281 0.649091 O\n0.357177 0.616126 0.152822 O\n0.642823 0.383874 0.847178 O\n0.926052 0.608958 0.133013 O\n0.073948 0.391042 0.866987 O\n0.629802 0.930039 0.163153 O\n0.370198 0.069961 0.836847 O\n0.244103 0.214992 0.249332 O\n0.755897 0.785008 0.750668 O\n",
"nsites": 22,
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"elements": [
"Mg",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P",
"density": 3.4739562777499646,
"density_atomic": 0.08790381214116104,
"volume": 250.27355997565982,
"volume_molar": 6.850830030362389,
"formula_full": "Mg2 Cu2 P4 O14",
"formula_reduced": "MgCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -156.96195286,
"energy_per_atom": -7.134634220909091,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -147.34395286,
"band_gap": 0.6688999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9752897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.400000Z",
"spacegroup": 2
},
{
"id": "mp-777683",
"created_at": "2022-09-04T14:41:22.211822Z",
"structure_string": "Li16 Fe16 F48\n1.0\n-6.161868 6.161868 5.992245\n6.161868 -6.161868 5.992245\n6.161868 6.161868 -5.992245\nLi Fe F\n16 16 48\ndirect\n0.880097 0.752675 0.373916 Li\n0.625000 0.375000 0.250000 Li\n0.756181 0.630097 0.627422 Li\n0.250000 0.750000 0.500000 Li\n0.625000 0.875000 0.250000 Li\n0.625000 0.375000 0.750000 Li\n0.750000 0.250000 0.500000 Li\n0.002675 0.128759 0.372578 Li\n0.871241 0.243819 0.873916 Li\n0.125000 0.375000 0.750000 Li\n0.378759 0.506181 0.626084 Li\n0.247325 0.621241 0.127422 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.493819 0.119903 0.872578 Li\n0.369903 0.997325 0.126084 Li\n0.744460 0.744460 0.000000 Fe\n0.125000 0.375000 0.250000 Fe\n0.994460 0.494460 0.500000 Fe\n0.523145 0.636054 0.375472 Fe\n0.989418 0.602326 0.875472 Fe\n0.363946 0.739418 0.887092 Fe\n0.397674 0.273145 0.387092 Fe\n0.125000 0.875000 0.250000 Fe\n0.625000 0.875000 0.750000 Fe\n0.852326 0.476855 0.112908 Fe\n0.886054 0.010582 0.612908 Fe\n0.726855 0.113946 0.124528 Fe\n0.260582 0.147674 0.624528 Fe\n0.505540 0.005540 0.500000 Fe\n0.255540 0.255540 0.000000 Fe\n0.125000 0.875000 0.750000 Fe\n0.736879 0.801589 0.396346 F\n0.729724 0.803274 0.634354 F\n0.764129 0.290311 0.341487 F\n0.077038 0.552936 0.342320 F\n0.773453 0.572192 0.773976 F\n0.933287 0.651754 0.616101 F\n0.035652 0.317185 0.383899 F\n0.709689 0.051176 0.473818 F\n0.672641 0.514129 0.973818 F\n0.798216 0.999478 0.226024 F\n0.210616 0.734718 0.657680 F\n0.984718 0.827038 0.024102 F\n0.447064 0.789384 0.524102 F\n0.948824 0.422641 0.658513 F\n0.844757 0.409468 0.896346 F\n0.345370 0.479724 0.426450 F\n0.196726 0.831080 0.926450 F\n0.901754 0.785652 0.218467 F\n0.682815 0.066713 0.718467 F\n0.822192 0.548216 0.298739 F\n0.000522 0.226547 0.798739 F\n0.168920 0.095370 0.365646 F\n0.659468 0.263121 0.064711 F\n0.051589 0.155243 0.564711 F\n0.198411 0.594757 0.935289 F\n0.590532 0.486879 0.435289 F\n0.081080 0.654630 0.134354 F\n0.427808 0.201784 0.201261 F\n0.249478 0.523453 0.701261 F\n0.348246 0.964348 0.281533 F\n0.567185 0.683287 0.781533 F\n0.053274 0.918920 0.573550 F\n0.904630 0.270276 0.073550 F\n0.405243 0.340532 0.603654 F\n0.301176 0.327359 0.841487 F\n0.265282 0.922962 0.475898 F\n0.802936 0.960616 0.975898 F\n0.039384 0.015282 0.842320 F\n0.451784 0.750523 0.273976 F\n0.577359 0.235871 0.526182 F\n0.540311 0.698824 0.026182 F\n0.214348 0.432815 0.116101 F\n0.316713 0.098246 0.883899 F\n0.476547 0.177808 0.726024 F\n0.172962 0.197064 0.157680 F\n0.485871 0.459689 0.158513 F\n0.520276 0.946726 0.865646 F\n0.513121 0.948411 0.103654 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.4969018301631376,
"density_atomic": 0.08790541990160998,
"volume": 910.0690274790987,
"volume_molar": 6.850704730994301,
"formula_full": "Li16 Fe16 F48",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -477.07088349,
"energy_per_atom": -5.963386043625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.79888349,
"band_gap": 3.92,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9948923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.519000Z",
"spacegroup": 88
},
{
"id": "mp-753814",
"created_at": "2022-09-04T14:44:09.664183Z",
"structure_string": "Li2 Mn6 O4 F12\n1.0\n5.202343 0.000000 0.000000\n-0.044687 6.986137 0.000000\n-0.125837 -1.405436 7.512060\nLi Mn O F\n2 6 4 12\ndirect\n0.780487 0.168177 0.842020 Li\n0.219513 0.831823 0.157980 Li\n0.718782 0.665613 0.821394 Mn\n0.245780 0.828947 0.670115 Mn\n0.735878 0.685993 0.317992 Mn\n0.264122 0.314007 0.682008 Mn\n0.754220 0.171053 0.329885 Mn\n0.281218 0.334387 0.178606 Mn\n0.408625 0.577863 0.695772 O\n0.892686 0.924852 0.308879 O\n0.107314 0.075148 0.691121 O\n0.591375 0.422137 0.304228 O\n0.579958 0.924786 0.817259 F\n0.043446 0.797806 0.906507 F\n0.903278 0.688983 0.564109 F\n0.910204 0.425397 0.803234 F\n0.430247 0.311403 0.920982 F\n0.409118 0.811055 0.433768 F\n0.590882 0.188945 0.566232 F\n0.569753 0.688597 0.079018 F\n0.089796 0.574603 0.196766 F\n0.096722 0.311017 0.435891 F\n0.956554 0.202194 0.093493 F\n0.420042 0.075214 0.182741 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.865109543287913,
"density_atomic": 0.08790551305616708,
"volume": 273.02041892031554,
"volume_molar": 6.850697471217948,
"formula_full": "Li2 Mn6 O4 F12",
"formula_reduced": "LiMn3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -164.03502829,
"energy_per_atom": -6.8347928454166675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.73502829,
"band_gap": 0.2998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0022704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.533000Z",
"spacegroup": 2
},
{
"id": "mp-764909",
"created_at": "2022-09-04T14:39:24.079657Z",
"structure_string": "Li5 Mn3 Cr1 P4 O16\n1.0\n4.881272 0.000000 0.000000\n-0.033765 6.389765 0.000000\n-0.297555 -0.415355 10.576994\nLi Mn Cr P O\n5 3 1 4 16\ndirect\n0.996645 0.010070 0.000856 Li\n0.001814 0.494638 0.003638 Li\n0.625319 0.453284 0.360291 Li\n0.466322 0.026318 0.505040 Li\n0.384985 0.525963 0.621093 Li\n0.937750 0.769040 0.719342 Mn\n0.529572 0.774773 0.210692 Mn\n0.458667 0.231436 0.796836 Mn\n0.099459 0.232067 0.284408 Cr\n0.884557 0.254662 0.598826 P\n0.585965 0.255076 0.090303 P\n0.402035 0.747328 0.902336 P\n0.108611 0.741155 0.406030 P\n0.777079 0.239041 0.461201 O\n0.794045 0.736445 0.387657 O\n0.751825 0.064122 0.667551 O\n0.763992 0.455919 0.666989 O\n0.709728 0.055952 0.151329 O\n0.693572 0.453432 0.168710 O\n0.717477 0.760541 0.901195 O\n0.722402 0.263963 0.956955 O\n0.283315 0.737187 0.036467 O\n0.272202 0.247045 0.073155 O\n0.285947 0.554805 0.819763 O\n0.263344 0.941075 0.838643 O\n0.247696 0.548547 0.342622 O\n0.247385 0.932064 0.345418 O\n0.201505 0.250962 0.613274 O\n0.192374 0.756994 0.551230 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.1781470815114274,
"density_atomic": 0.08790586365842029,
"volume": 329.8983570957972,
"volume_molar": 6.8506701480125365,
"formula_full": "Li5 Mn3 Cr1 P4 O16",
"formula_reduced": "Li5Mn3Cr(PO4)4",
"formula_anonymous": "AB3C4D5E16",
"energy": -220.37270532,
"energy_per_atom": -7.599058804137931,
"energy_above_hull": null,
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"energy_uncorrected": -202.37770532,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.0017464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.115000Z",
"spacegroup": 1
},
{
"id": "mp-1177942",
"created_at": "2022-09-04T14:46:03.379120Z",
"structure_string": "Li4 Hf4 O10\n1.0\n3.245785 4.564150 0.000000\n-3.245785 4.564150 0.000000\n0.000000 3.124572 6.911062\nLi Hf O\n4 4 10\ndirect\n0.787600 0.182723 0.459175 Li\n0.182723 0.787600 0.959175 Li\n0.817277 0.212400 0.040825 Li\n0.212400 0.817277 0.540825 Li\n0.223358 0.280365 0.618368 Hf\n0.280365 0.223358 0.118368 Hf\n0.719635 0.776642 0.881632 Hf\n0.776642 0.719635 0.381632 Hf\n0.000000 0.500000 0.000000 O\n0.921796 0.632234 0.631448 O\n0.632234 0.921796 0.131448 O\n0.973178 0.026822 0.750000 O\n0.500000 0.500000 0.500000 O\n0.026822 0.973178 0.250000 O\n0.500000 0.500000 0.000000 O\n0.367766 0.078204 0.868552 O\n0.078204 0.367766 0.368552 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Hf",
"O"
],
"chemical_system": "Hf-Li-O",
"density": 7.312491831040102,
"density_atomic": 0.08790590764581085,
"volume": 204.76439504527187,
"volume_molar": 6.850666719993744,
"formula_full": "Li4 Hf4 O10",
"formula_reduced": "Li2Hf2O5",
"formula_anonymous": "A2B2C5",
"energy": -157.66225898000002,
"energy_per_atom": -8.759014387777778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -150.79225898,
"band_gap": 4.346,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.935000Z",
"spacegroup": 15
},
{
"id": "mp-706246",
"created_at": "2022-09-04T14:46:00.286445Z",
"structure_string": "Ca18 La2 Ti12 Mn8 O60\n1.0\n5.413798 0.003871 -0.003973\n0.003862 5.469166 0.003206\n-0.008610 0.016945 38.420066\nCa La Ti Mn O\n18 2 12 8 60\ndirect\n0.012104 0.963777 0.150635 Ca\n0.012023 0.963917 0.350356 Ca\n0.011322 0.964847 0.550063 Ca\n0.012585 0.967468 0.751587 Ca\n0.489615 0.460634 0.350486 Ca\n0.489747 0.460868 0.150654 Ca\n0.491119 0.460193 0.549262 Ca\n0.492920 0.458956 0.752777 Ca\n0.491015 0.462932 0.948027 Ca\n0.509018 0.537101 0.049185 Ca\n0.510208 0.539096 0.249260 Ca\n0.510116 0.539128 0.448896 Ca\n0.510364 0.538122 0.851127 Ca\n0.988852 0.035452 0.050103 Ca\n0.987718 0.036140 0.249443 Ca\n0.987659 0.032718 0.650782 Ca\n0.987744 0.036051 0.449189 Ca\n0.987758 0.036283 0.849845 Ca\n0.005718 0.974330 0.948007 La\n0.503506 0.529467 0.650850 La\n0.998204 0.499611 0.100434 Ti\n-0.000104 0.500086 0.299836 Ti\n0.002359 0.499969 0.499119 Ti\n0.002076 0.498641 0.702769 Ti\n0.498740 0.998730 0.099710 Ti\n0.499826 0.999970 0.299961 Ti\n0.502425 0.000067 0.500125 Ti\n0.000370 0.498976 0.000531 Ti\n0.000664 0.500031 0.200151 Ti\n0.999059 0.499804 0.399516 Ti\n-0.000031 0.498239 0.598694 Ti\n0.000744 0.502733 0.801728 Ti\n0.000681 0.499505 0.899073 Mn\n0.499420 0.999367 0.000038 Mn\n0.500353 0.000139 0.199926 Mn\n0.499437 0.999826 0.400049 Mn\n0.502791 0.999816 0.701540 Mn\n0.499911 0.999616 0.898434 Mn\n0.500067 0.999533 0.599687 Mn\n0.500248 0.000397 0.800365 Mn\n0.077731 0.483276 0.049440 O\n0.078397 0.482703 0.249797 O\n0.078400 0.482540 0.449913 O\n0.061890 0.487498 0.650005 O\n0.076367 0.484936 0.850233 O\n0.214305 0.215196 0.108206 O\n0.215374 0.216088 0.308441 O\n0.221467 0.218124 0.191309 O\n0.212937 0.217425 0.508714 O\n0.224729 0.221910 0.708313 O\n0.220530 0.217700 0.391394 O\n0.224747 0.222325 0.591754 O\n0.223585 0.223878 0.907292 O\n0.218536 0.219107 0.791993 O\n0.225568 0.219885 0.992025 O\n0.283383 0.721332 0.191493 O\n0.284212 0.716069 0.308375 O\n0.283328 0.720599 0.391573 O\n0.284166 0.714621 0.108267 O\n0.285498 0.719173 0.592130 O\n0.281570 0.717308 0.508493 O\n0.286172 0.718102 0.708049 O\n0.280684 0.721025 0.791957 O\n0.279238 0.719750 0.908278 O\n0.281727 0.722068 0.991240 O\n0.419132 0.980208 0.050069 O\n0.418912 0.982153 0.249477 O\n0.419938 0.990993 0.649292 O\n0.417414 0.979231 0.849570 O\n0.418318 0.982760 0.449314 O\n0.581231 0.017986 0.350405 O\n0.580716 0.017593 0.150510 O\n0.582251 0.017840 0.549259 O\n0.583465 0.018758 0.751108 O\n0.566776 0.015787 0.950555 O\n0.722292 0.274578 0.007763 O\n0.715591 0.283760 0.091282 O\n0.716752 0.278806 0.208323 O\n0.715641 0.284114 0.291535 O\n0.721064 0.276035 0.607775 O\n0.716932 0.278732 0.408420 O\n0.713164 0.286959 0.491642 O\n0.724141 0.277884 0.891911 O\n0.722753 0.275763 0.692734 O\n0.714636 0.281739 0.808250 O\n0.780378 0.781927 0.007610 O\n0.779066 0.782340 0.208481 O\n0.784617 0.783082 0.091333 O\n0.778830 0.781737 0.408631 O\n0.776996 0.781210 0.608919 O\n0.777781 0.779796 0.691679 O\n0.779322 0.782275 0.808392 O\n0.784621 0.784055 0.291460 O\n0.783435 0.784773 0.491393 O\n0.786094 0.782393 0.891926 O\n0.921626 0.517062 0.149986 O\n0.921191 0.517455 0.350131 O\n0.920315 0.520187 0.550292 O\n0.924313 0.518117 0.750252 O\n0.927407 0.506744 0.949417 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ti",
"density": 4.339861832722282,
"density_atomic": 0.0879061265528158,
"volume": 1137.5771396310809,
"volume_molar": 6.850649660216543,
"formula_full": "Ca18 La2 Ti12 Mn8 O60",
"formula_reduced": "Ca9LaTi6Mn4O30",
"formula_anonymous": "AB4C6D9E30",
"energy": -829.2787926799999,
"energy_per_atom": -8.292787926799999,
"energy_above_hull": null,
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"energy_uncorrected": -774.71479268,
"band_gap": 0.0,
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"total_magnetization": 26.0090354,
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"updated_at": "2021-11-28T01:37:16.983000Z",
"spacegroup": 1
},
{
"id": "mp-1196957",
"created_at": "2022-09-04T14:43:16.904583Z",
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{
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{
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