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{
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{
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"structure_string": "Li4 V4 Co4 O16\n1.0\n4.949428 0.000000 0.000000\n0.000000 6.070351 0.000000\n0.000000 0.000000 10.560030\nLi V Co O\n4 4 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.931175 0.750000 0.905719 V\n0.568825 0.750000 0.405719 V\n0.431175 0.250000 0.594281 V\n0.068825 0.250000 0.094281 V\n0.488771 0.750000 0.730233 Co\n0.011229 0.750000 0.230233 Co\n0.988771 0.250000 0.769767 Co\n0.511229 0.250000 0.269767 Co\n0.777878 0.522687 0.829551 O\n0.722122 0.522687 0.329551 O\n0.704749 0.750000 0.557029 O\n0.282068 0.750000 0.905753 O\n0.217932 0.750000 0.405753 O\n0.795251 0.750000 0.057029 O\n0.777878 0.977313 0.829551 O\n0.722122 0.977313 0.329551 O\n0.222122 0.022687 0.170449 O\n0.277878 0.022687 0.670449 O\n0.295251 0.250000 0.442971 O\n0.204749 0.250000 0.942971 O\n0.782068 0.250000 0.594247 O\n0.717932 0.250000 0.094247 O\n0.277878 0.477313 0.670449 O\n0.222122 0.477313 0.170449 O\n",
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{
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"structure_string": "Ce1 Ti1 O3\n1.0\n3.942692 0.000000 0.000000\n0.000000 3.942692 0.000000\n0.000000 0.000000 3.942692\nCe Ti O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-754525",
"created_at": "2022-09-04T14:46:24.344327Z",
"structure_string": "Li8 Ti6 V6 Te4 O32\n1.0\n6.093749 0.093941 -0.000832\n0.164185 10.367972 -0.005827\n-0.001237 -0.005532 10.301282\nLi Ti V Te O\n8 6 6 4 32\ndirect\n0.994019 0.331456 0.906062 Li\n0.494055 0.831476 0.906098 Li\n0.006204 0.002002 0.985257 Li\n0.506102 0.502017 0.985322 Li\n0.002448 0.000916 0.495523 Li\n0.502502 0.500922 0.495658 Li\n0.505166 0.168392 0.395809 Li\n0.005298 0.668253 0.395919 Li\n0.264570 0.088300 0.733026 Ti\n0.764605 0.588262 0.733024 Ti\n0.764037 0.420325 0.220182 Ti\n0.264323 0.920337 0.220195 Ti\n0.012930 0.172023 0.219601 Ti\n0.513359 0.671963 0.219983 Ti\n0.746401 0.915445 0.208005 V\n0.002993 0.824266 0.716187 V\n0.237716 0.589320 0.716269 V\n0.246106 0.415435 0.207831 V\n0.503091 0.324230 0.716207 V\n0.737554 0.089458 0.716311 V\n0.005364 0.335056 0.512392 Te\n0.505319 0.835059 0.512470 Te\n0.517062 0.172406 0.996207 Te\n0.016986 0.672264 0.996238 Te\n0.773046 0.257550 0.320360 O\n0.273047 0.757585 0.320268 O\n0.988026 0.329388 0.108765 O\n0.488541 0.829491 0.108981 O\n0.002156 0.000664 0.311170 O\n0.502551 0.500755 0.311322 O\n0.010019 0.003364 0.802710 O\n0.510008 0.503324 0.802719 O\n0.213769 0.071158 0.108552 O\n0.713863 0.571227 0.108535 O\n0.258244 0.419524 0.600085 O\n0.758233 0.919515 0.600135 O\n0.475254 0.158477 0.607700 O\n0.975248 0.658481 0.607768 O\n0.718362 0.239538 0.856930 O\n0.218457 0.739474 0.856966 O\n0.751747 0.415786 0.602000 O\n0.251648 0.915814 0.602071 O\n0.999296 0.168004 0.602138 O\n0.499272 0.668006 0.602176 O\n0.994002 0.492411 0.312769 O\n0.493952 0.992567 0.312694 O\n0.235996 0.250714 0.312250 O\n0.736110 0.750655 0.312707 O\n0.258523 0.239107 0.833013 O\n0.758635 0.739036 0.833147 O\n0.487732 0.009899 0.833298 O\n0.987687 0.509780 0.833179 O\n0.507192 0.342347 0.095467 O\n0.007112 0.842249 0.095253 O\n0.766867 0.082438 0.095243 O\n0.266895 0.582385 0.095537 O\n",
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{
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"structure_string": "V4 O3 F5\n1.0\n-3.114545 3.289969 3.511232\n3.114545 -3.289969 3.511232\n3.114545 3.289969 -3.511232\nV O F\n4 3 5\ndirect\n0.510080 0.230646 0.740726 V\n0.510080 0.769354 0.279434 V\n0.972233 0.500000 0.472233 V\n0.008755 0.000000 0.008755 V\n0.687130 0.500000 0.187130 O\n0.718061 0.000000 0.718061 O\n0.297753 0.000000 0.297753 O\n0.807077 0.061571 0.256370 F\n0.807077 0.550708 0.745506 F\n0.292157 0.500000 0.792157 F\n0.194798 0.449292 0.256370 F\n0.194798 0.938429 0.745506 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.000989571919755,
"density_atomic": 0.08338257696197536,
"volume": 143.91495726346182,
"volume_molar": 7.222301084249596,
"formula_full": "V4 O3 F5",
"formula_reduced": "V4O3F5",
"formula_anonymous": "A3B4C5",
"energy": -94.62955545,
"energy_per_atom": -7.8857962875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.45855545,
"band_gap": 0.2118999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.870000Z",
"spacegroup": 44
},
{
"id": "mp-754531",
"created_at": "2022-09-04T14:46:37.711091Z",
"structure_string": "Al8 O12\n1.0\n8.370932 0.000000 0.000000\n0.000000 5.379876 0.000000\n0.000000 2.600348 4.827543\nAl O\n8 12\ndirect\n0.457489 0.051774 0.732647 Al\n0.042511 0.051774 0.232647 Al\n0.156340 0.464216 0.740372 Al\n0.656340 0.535784 0.759628 Al\n0.343660 0.464216 0.240372 Al\n0.843660 0.535784 0.259628 Al\n0.957489 0.948226 0.767353 Al\n0.542511 0.948226 0.267353 Al\n0.391190 0.824540 0.105661 O\n0.794734 0.681013 0.900342 O\n0.108810 0.824540 0.605661 O\n0.019124 0.750319 0.171208 O\n0.519124 0.249681 0.328792 O\n0.705266 0.681013 0.400342 O\n0.294734 0.318987 0.599658 O\n0.480876 0.750319 0.671208 O\n0.980876 0.249681 0.828792 O\n0.891190 0.175460 0.394339 O\n0.205266 0.318987 0.099658 O\n0.608810 0.175460 0.894339 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1151009489200985,
"density_atomic": 0.09199363188483733,
"volume": 217.40635292057058,
"volume_molar": 6.546258297029566,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -156.3420705,
"energy_per_atom": -7.817103525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.0980705,
"band_gap": 4.369999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.006000Z",
"spacegroup": 14
},
{
"id": "mp-754532",
"created_at": "2022-09-04T14:40:27.792734Z",
"structure_string": "Li4 Mn6 O12\n1.0\n2.590899 -4.495871 0.000000\n2.590899 4.495871 0.000000\n0.000000 0.000000 10.250690\nLi Mn O\n4 6 12\ndirect\n0.653297 0.153297 0.250000 Li\n0.846703 0.346703 0.750000 Li\n0.153297 0.653297 0.250000 Li\n0.346703 0.846703 0.750000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.836425 0.163575 0.500000 Mn\n0.336425 0.663575 0.000000 Mn\n0.663575 0.336425 0.000000 Mn\n0.163575 0.836425 0.500000 Mn\n0.673422 0.673422 0.092039 O\n0.826578 0.826578 0.592039 O\n0.173422 0.173422 0.407961 O\n0.477944 0.841909 0.392660 O\n0.326578 0.326578 0.907961 O\n0.658091 0.022056 0.892660 O\n0.977944 0.341909 0.107340 O\n0.158091 0.522056 0.607340 O\n0.522056 0.158091 0.607340 O\n0.841909 0.477944 0.392660 O\n0.022056 0.658091 0.892660 O\n0.341909 0.977944 0.107340 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8201334099031454,
"density_atomic": 0.09212452474109736,
"volume": 238.80720211939018,
"volume_molar": 6.536957207566991,
"formula_full": "Li4 Mn6 O12",
"formula_reduced": "Li2Mn3O6",
"formula_anonymous": "A2B3C6",
"energy": -166.14924653,
"energy_per_atom": -7.552238478636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.89724653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9997085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.401000Z",
"spacegroup": 64
}
]
}