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"results": [
{
"id": "mp-1216523",
"created_at": "2022-09-04T14:40:15.689908Z",
"structure_string": "Y12 Ga4 Fe16 O48\n1.0\n-6.257887 6.257887 6.261067\n6.257887 -6.257887 6.261067\n6.257887 6.257887 -6.261067\nY Ga Fe O\n12 4 16 48\ndirect\n0.375000 0.500199 0.625199 Y\n0.875000 0.749801 0.374801 Y\n0.749585 0.625000 0.624585 Y\n0.000415 0.125000 0.375415 Y\n0.999580 0.499580 0.500000 Y\n0.750420 0.750420 0.000000 Y\n0.875000 0.250415 0.875415 Y\n0.375000 0.999585 0.124585 Y\n0.499801 0.125000 0.874801 Y\n0.250199 0.625000 0.125199 Y\n0.249580 0.249580 0.000000 Y\n0.500420 0.000420 0.500000 Y\n0.375000 0.249815 0.374815 Ga\n0.875000 0.000185 0.625185 Ga\n0.999815 0.625000 0.874815 Ga\n0.750185 0.125000 0.125185 Ga\n0.626124 0.875821 0.750732 Fe\n0.123876 0.374608 0.749697 Fe\n0.624911 0.374179 0.250303 Fe\n0.125089 0.875392 0.249268 Fe\n0.625392 0.375089 0.749268 Fe\n0.124179 0.874911 0.750303 Fe\n0.124608 0.373876 0.249697 Fe\n0.625821 0.876124 0.250732 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.500107 0.125107 Fe\n0.375000 0.749893 0.874893 Fe\n0.250107 0.125000 0.625107 Fe\n0.499893 0.625000 0.374893 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.532360 0.750204 0.834147 O\n0.217640 0.551787 0.717844 O\n0.833943 0.499796 0.282156 O\n0.916057 0.698213 0.165853 O\n0.657261 0.583999 0.374780 O\n0.540781 0.666001 0.573262 O\n0.209219 0.282481 0.625220 O\n0.092739 0.967519 0.426738 O\n0.948110 0.290814 0.540890 O\n0.749924 0.407221 0.459110 O\n0.801890 0.842779 0.842703 O\n0.000076 0.959186 0.157297 O\n0.719904 0.998638 0.665748 O\n0.030096 0.195844 0.778734 O\n0.417110 0.251362 0.221266 O\n0.332890 0.054156 0.334252 O\n0.596315 0.166760 0.126766 O\n0.710006 0.083240 0.929554 O\n0.039994 0.469548 0.873234 O\n0.153685 0.780452 0.070446 O\n0.300952 0.458346 0.957938 O\n0.500407 0.343014 0.042062 O\n0.449048 0.906986 0.657393 O\n0.249593 0.791654 0.342607 O\n0.448213 0.166057 0.665853 O\n0.249796 0.083943 0.782156 O\n0.301787 0.467640 0.217844 O\n0.500204 0.782360 0.334147 O\n0.032481 0.459219 0.125220 O\n0.717519 0.342739 0.926738 O\n0.333999 0.907261 0.874780 O\n0.416001 0.790781 0.073262 O\n0.157221 0.999924 0.959110 O\n0.040814 0.198110 0.040890 O\n0.709186 0.250076 0.657297 O\n0.592779 0.051890 0.342703 O\n0.804156 0.582890 0.834252 O\n0.001362 0.667110 0.721266 O\n0.945844 0.280096 0.278734 O\n0.748638 0.969904 0.165748 O\n0.219548 0.289994 0.373234 O\n0.530452 0.403685 0.570446 O\n0.916760 0.846315 0.626766 O\n0.833240 0.960006 0.429554 O\n0.093014 0.750407 0.542062 O\n0.208346 0.550952 0.457938 O\n0.541654 0.499593 0.842607 O\n0.656986 0.699048 0.157393 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-O-Y",
"density": 5.09161252353666,
"density_atomic": 0.081569201511819,
"volume": 980.7623283943557,
"volume_molar": 7.382860992120193,
"formula_full": "Y12 Ga4 Fe16 O48",
"formula_reduced": "Y3Ga(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -673.59065263,
"energy_per_atom": -8.419883157875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.51865263,
"band_gap": 2.1509,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.962000Z",
"spacegroup": 122
},
{
"id": "mp-531376",
"created_at": "2022-09-04T14:48:26.547463Z",
"structure_string": "Li16 Mn12 Cl40\n1.0\n3.758314 6.440287 0.000000\n-3.758314 6.440287 0.000000\n0.000000 4.206951 30.461509\nLi Mn Cl\n16 12 40\ndirect\n0.693335 0.693335 0.900922 Li\n0.968548 0.968548 0.572581 Li\n0.098503 0.098503 0.700157 Li\n0.232720 0.232720 0.824791 Li\n0.368388 0.368388 0.372897 Li\n0.300411 0.300411 0.600072 Li\n0.500056 0.500056 0.500052 Li\n0.631033 0.631033 0.627617 Li\n0.767795 0.767795 0.174343 Li\n0.699814 0.699814 0.400099 Li\n0.899864 0.899864 0.300230 Li\n0.031627 0.031627 0.427171 Li\n0.099879 0.099879 0.201195 Li\n0.295074 0.295074 0.100753 Li\n0.431708 0.431708 0.226697 Li\n0.833689 0.833689 0.023494 Li\n0.501038 0.501038 0.997084 Mn\n0.601280 0.097190 0.699842 Mn\n0.900648 0.900648 0.796485 Mn\n0.693668 0.211055 0.900716 Mn\n0.211055 0.693668 0.900716 Mn\n0.000044 0.500150 0.499951 Mn\n0.500150 0.000044 0.499951 Mn\n0.097190 0.601280 0.699842 Mn\n0.399882 0.900150 0.300139 Mn\n0.900150 0.399882 0.300139 Mn\n0.809329 0.296084 0.101021 Mn\n0.296084 0.809329 0.101021 Mn\n0.355128 0.355128 0.948924 Cl\n0.356075 0.826581 0.949256 Cl\n0.543188 0.543188 0.855031 Cl\n0.826581 0.356075 0.949256 Cl\n0.756909 0.756909 0.747704 Cl\n0.575621 0.039362 0.851037 Cl\n0.946563 0.946563 0.652462 Cl\n0.755643 0.222149 0.748045 Cl\n0.039362 0.575621 0.851037 Cl\n0.854529 0.854529 0.944623 Cl\n0.222149 0.755643 0.748045 Cl\n0.042571 0.042571 0.851223 Cl\n0.157224 0.157224 0.547777 Cl\n0.971360 0.443343 0.652665 Cl\n0.156929 0.628389 0.547451 Cl\n0.252293 0.252293 0.746071 Cl\n0.346497 0.346497 0.453202 Cl\n0.443343 0.971360 0.652665 Cl\n0.628389 0.156929 0.547451 Cl\n0.442657 0.442657 0.652784 Cl\n0.556890 0.556890 0.347770 Cl\n0.371738 0.843402 0.452403 Cl\n0.653810 0.653810 0.546800 Cl\n0.746582 0.746582 0.253563 Cl\n0.556901 0.028931 0.347484 Cl\n0.843402 0.371738 0.452403 Cl\n0.028931 0.556901 0.347484 Cl\n0.843046 0.843046 0.452013 Cl\n0.955033 0.955033 0.148697 Cl\n0.771351 0.243455 0.252190 Cl\n0.243455 0.771351 0.252190 Cl\n0.053568 0.053568 0.346652 Cl\n0.143157 0.143157 0.056003 Cl\n0.957589 0.431785 0.148429 Cl\n0.431785 0.957589 0.148429 Cl\n0.243299 0.243299 0.251943 Cl\n0.174615 0.639970 0.051145 Cl\n0.639970 0.174615 0.051145 Cl\n0.455757 0.455757 0.145453 Cl\n0.643147 0.643147 0.051115 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Cl"
],
"chemical_system": "Cl-Li-Mn",
"density": 2.464351022249488,
"density_atomic": 0.04611362041505812,
"volume": 1474.618548445071,
"volume_molar": 13.059353626533964,
"formula_full": "Li16 Mn12 Cl40",
"formula_reduced": "Li4Mn3Cl10",
"formula_anonymous": "A3B4C10",
"energy": -336.35365072,
"energy_per_atom": -4.946377216470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.7936507200001,
"band_gap": 0.9009999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.559000Z",
"spacegroup": 8
},
{
"id": "mp-775265",
"created_at": "2022-09-04T14:48:10.609603Z",
"structure_string": "Li8 Mn12 F32\n1.0\n9.552700 0.000000 0.000000\n0.000000 6.864314 0.000000\n0.000000 0.382959 11.382092\nLi Mn F\n8 12 32\ndirect\n0.055279 0.901426 0.856942 Li\n0.444721 0.901426 0.356942 Li\n0.606728 0.588488 0.859762 Li\n0.893272 0.588488 0.359762 Li\n0.106728 0.411512 0.640238 Li\n0.393272 0.411512 0.140238 Li\n0.555279 0.098574 0.643058 Li\n0.944721 0.098574 0.143058 Li\n0.196642 0.907403 0.566350 Mn\n0.303358 0.907403 0.066350 Mn\n0.843703 0.760398 0.643756 Mn\n0.656297 0.760398 0.143756 Mn\n0.454026 0.610264 0.623460 Mn\n0.045974 0.610264 0.123460 Mn\n0.954026 0.389736 0.876540 Mn\n0.545974 0.389736 0.376540 Mn\n0.343703 0.239602 0.856244 Mn\n0.156297 0.239602 0.356244 Mn\n0.696642 0.092597 0.933650 Mn\n0.803358 0.092597 0.433650 Mn\n0.247437 0.960914 0.890986 F\n0.252563 0.960914 0.390986 F\n0.402448 0.918872 0.625565 F\n0.097552 0.918872 0.125565 F\n0.039549 0.872231 0.690906 F\n0.460451 0.872231 0.190906 F\n0.616299 0.799092 0.963364 F\n0.883701 0.799092 0.463364 F\n0.991897 0.672132 0.938808 F\n0.650507 0.676154 0.704139 F\n0.508103 0.672132 0.438808 F\n0.849493 0.676154 0.204139 F\n0.233122 0.604377 0.582609 F\n0.266878 0.604377 0.082609 F\n0.425429 0.511033 0.806533 F\n0.074571 0.511033 0.306533 F\n0.925429 0.488967 0.693467 F\n0.574571 0.488967 0.193467 F\n0.733122 0.395623 0.917391 F\n0.766878 0.395623 0.417391 F\n0.150507 0.323846 0.795861 F\n0.491897 0.327868 0.561192 F\n0.349493 0.323846 0.295861 F\n0.008103 0.327868 0.061192 F\n0.116299 0.200908 0.536636 F\n0.383701 0.200908 0.036636 F\n0.539549 0.127769 0.809094 F\n0.960451 0.127769 0.309094 F\n0.902448 0.081128 0.874435 F\n0.597552 0.081128 0.374435 F\n0.747437 0.039086 0.609014 F\n0.752563 0.039086 0.109014 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.94290375449849,
"density_atomic": 0.06967195087983213,
"volume": 746.3548722740356,
"volume_molar": 8.643565572588585,
"formula_full": "Li8 Mn12 F32",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -341.22251608,
"energy_per_atom": -6.561971463076923,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -306.42251608,
"band_gap": 2.7261,
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"is_magnetic": true,
"total_magnetization": 60.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.518000Z",
"spacegroup": 14
},
{
"id": "mp-759540",
"created_at": "2022-09-04T14:47:13.852152Z",
"structure_string": "Li8 Mn16 P16 O60\n1.0\n7.240493 5.338342 0.000000\n-7.240493 5.338342 0.000000\n0.000000 3.595246 18.208277\nLi Mn P O\n8 16 16 60\ndirect\n0.488412 0.975080 0.757566 Li\n0.314817 0.468013 0.943517 Li\n0.531987 0.685183 0.556483 Li\n0.975080 0.488412 0.257566 Li\n0.024920 0.511588 0.742434 Li\n0.468013 0.314817 0.443517 Li\n0.685183 0.531987 0.056483 Li\n0.511588 0.024920 0.242434 Li\n0.952703 0.849232 0.569328 Mn\n0.905864 0.279966 0.937369 Mn\n0.000000 0.500000 0.500000 Mn\n0.849232 0.952703 0.069328 Mn\n0.823494 0.176506 0.750000 Mn\n0.522340 0.477660 0.750000 Mn\n0.051021 0.948979 0.750000 Mn\n0.279966 0.905864 0.437369 Mn\n0.720034 0.094136 0.562631 Mn\n0.477660 0.522340 0.250000 Mn\n0.176506 0.823494 0.250000 Mn\n0.948979 0.051021 0.250000 Mn\n0.150768 0.047297 0.930672 Mn\n0.094136 0.720034 0.062631 Mn\n0.047297 0.150768 0.430672 Mn\n0.500000 0.000000 0.000000 Mn\n0.772118 0.890747 0.900716 P\n0.977203 0.686436 0.899803 P\n0.699389 0.843196 0.679814 P\n0.890748 0.772118 0.400716 P\n0.686436 0.977203 0.399803 P\n0.780106 0.453044 0.625924 P\n0.843196 0.699389 0.179814 P\n0.546956 0.219894 0.874076 P\n0.453044 0.780106 0.125924 P\n0.156804 0.300611 0.820186 P\n0.219894 0.546956 0.374076 P\n0.313564 0.022797 0.600197 P\n0.109253 0.227882 0.599284 P\n0.300611 0.156804 0.320186 P\n0.022797 0.313564 0.100197 P\n0.227882 0.109252 0.099284 P\n0.831354 0.957970 0.819289 O\n0.867731 0.834213 0.685503 O\n0.807457 0.722543 0.915537 O\n0.597729 0.853842 0.926604 O\n0.933036 0.516058 0.933034 O\n0.957970 0.831354 0.319289 O\n0.682282 0.830740 0.596142 O\n0.904118 0.608173 0.582886 O\n0.989067 0.314489 0.812926 O\n0.834213 0.867731 0.185503 O\n0.567646 0.722280 0.734696 O\n0.722543 0.807457 0.415537 O\n0.853842 0.597729 0.426604 O\n0.516058 0.933036 0.433034 O\n0.840275 0.409276 0.697920 O\n0.272436 0.960589 0.683042 O\n0.879133 0.999504 0.948297 O\n0.088943 0.792712 0.944623 O\n0.667014 0.215390 0.928389 O\n0.830740 0.682282 0.096142 O\n0.530216 0.386036 0.857924 O\n0.608173 0.904118 0.082886 O\n0.613964 0.469784 0.642076 O\n0.784610 0.332986 0.571611 O\n0.207288 0.911057 0.555377 O\n0.000496 0.120867 0.551703 O\n0.314489 0.989067 0.312926 O\n0.722280 0.567646 0.234696 O\n0.039411 0.727564 0.816958 O\n0.590724 0.159725 0.802080 O\n0.409276 0.840275 0.197920 O\n0.960589 0.272436 0.183042 O\n0.277720 0.432354 0.765304 O\n0.685511 0.010933 0.687074 O\n0.999504 0.879133 0.448297 O\n0.792712 0.088943 0.444623 O\n0.215390 0.667014 0.428389 O\n0.386036 0.530216 0.357924 O\n0.391827 0.095882 0.917114 O\n0.469784 0.613964 0.142076 O\n0.169260 0.317718 0.903858 O\n0.332986 0.784610 0.071611 O\n0.911057 0.207288 0.055377 O\n0.120867 0.000496 0.051703 O\n0.727564 0.039411 0.316958 O\n0.159725 0.590724 0.302080 O\n0.483942 0.066964 0.566966 O\n0.146158 0.402271 0.573396 O\n0.277457 0.192543 0.584463 O\n0.432354 0.277720 0.265304 O\n0.165787 0.132269 0.814497 O\n0.010933 0.685511 0.187074 O\n0.095882 0.391827 0.417114 O\n0.317718 0.169260 0.403858 O\n0.042030 0.168646 0.680711 O\n0.066964 0.483942 0.066966 O\n0.402271 0.146158 0.073396 O\n0.192543 0.277457 0.084463 O\n0.132269 0.165787 0.314497 O\n0.168646 0.042030 0.180711 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8196053263509793,
"density_atomic": 0.07104387170972595,
"volume": 1407.580943907227,
"volume_molar": 8.476650575302985,
"formula_full": "Li8 Mn16 P16 O60",
"formula_reduced": "Li2Mn4P4O15",
"formula_anonymous": "A2B4C4D15",
"energy": -799.34240308,
"energy_per_atom": -7.993424030800001,
"energy_above_hull": null,
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"energy_uncorrected": -731.43440308,
"band_gap": 3.0924000000000005,
"is_gap_direct": true,
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"total_magnetization": 60.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.847000Z",
"spacegroup": 15
},
{
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