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{
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"results": [
{
"id": "mp-756753",
"created_at": "2022-09-04T14:39:33.755530Z",
"structure_string": "Li3 La7 Fe2 O16\n1.0\n5.388009 5.363047 0.000000\n-5.388009 5.363047 0.000000\n0.000000 2.686686 6.392493\nLi La Fe O\n3 7 2 16\ndirect\n0.992825 0.497725 0.018784 Li\n0.676722 0.676722 0.294074 Li\n0.497725 0.992825 0.018784 Li\n0.815590 0.815590 0.730775 La\n0.820307 0.323622 0.712396 La\n0.681094 0.179287 0.278230 La\n0.323666 0.323666 0.717238 La\n0.323622 0.820307 0.712396 La\n0.179287 0.681094 0.278230 La\n0.178392 0.178392 0.283445 La\n0.996468 0.996468 0.004440 Fe\n0.501028 0.501028 0.005515 Fe\n0.925585 0.925585 0.350061 O\n0.003346 0.757894 0.994877 O\n0.001776 0.243920 0.993687 O\n0.929942 0.392052 0.355895 O\n0.589538 0.091581 0.638069 O\n0.743992 0.499161 0.996205 O\n0.757894 0.003346 0.994877 O\n0.587968 0.587968 0.645174 O\n0.400079 0.400079 0.347563 O\n0.501112 0.259226 0.994693 O\n0.499161 0.743992 0.996205 O\n0.392052 0.929942 0.355895 O\n0.091581 0.589538 0.638069 O\n0.243920 0.001776 0.993687 O\n0.086098 0.086098 0.656042 O\n0.259226 0.501112 0.994693 O\n",
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],
"chemical_system": "Fe-La-Li-O",
"density": 6.116690848279833,
"density_atomic": 0.07579103870791079,
"volume": 369.43681571522603,
"volume_molar": 7.9457160934402555,
"formula_full": "Li3 La7 Fe2 O16",
"formula_reduced": "Li3La7(FeO8)2",
"formula_anonymous": "A2B3C7D16",
"energy": -222.185588,
"energy_per_atom": -7.935199571428571,
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"band_gap": 0.7042000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.985000Z",
"spacegroup": 8
},
{
"id": "mp-1106218",
"created_at": "2022-09-04T14:39:35.775357Z",
"structure_string": "Sr4 Sc2 Sb2 O12\n1.0\n5.771993 0.000000 0.000000\n0.000000 5.751533 0.000000\n-5.761958 0.000000 8.128504\nSr Sc Sb O\n4 2 2 12\ndirect\n0.753753 0.489364 0.251041 Sr\n0.753753 0.010636 0.751041 Sr\n0.246247 0.510636 0.748959 Sr\n0.246247 0.989364 0.248959 Sr\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.231986 0.227236 0.471571 O\n0.231986 0.272764 0.971571 O\n0.768014 0.772764 0.528429 O\n0.768014 0.727236 0.028429 O\n0.800629 0.237380 0.026715 O\n0.800629 0.262620 0.526715 O\n0.199371 0.762620 0.973285 O\n0.199371 0.737380 0.473285 O\n0.703096 0.005019 0.256096 O\n0.703096 0.494981 0.756096 O\n0.296904 0.994981 0.743904 O\n0.296904 0.505019 0.243904 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Sc",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sc-Sr",
"density": 5.389964205263415,
"density_atomic": 0.07411565656188383,
"volume": 269.84851686904693,
"volume_molar": 8.125328762313176,
"formula_full": "Sr4 Sc2 Sb2 O12",
"formula_reduced": "Sr2ScSbO6",
"formula_anonymous": "ABC2D6",
"energy": -149.34363817,
"energy_per_atom": -7.4671819085,
"energy_above_hull": null,
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"energy_uncorrected": -141.09963817,
"band_gap": 3.5074,
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"is_magnetic": false,
"total_magnetization": 0.00333,
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"updated_at": "2021-11-28T01:34:40.190000Z",
"spacegroup": 14
},
{
"id": "mp-1047345",
"created_at": "2022-09-04T14:39:39.319344Z",
"structure_string": "Sr4 Y2 Mn4 O14\n1.0\n-2.632630 2.655608 12.781388\n2.632630 -2.655608 12.781388\n2.632630 2.655608 -12.781388\nSr Y Mn O\n4 2 4 14\ndirect\n0.821269 0.777820 0.956551 Sr\n0.178731 0.222180 0.043449 Sr\n0.678731 0.635282 0.956551 Sr\n0.321269 0.364718 0.043449 Sr\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.421291 0.926138 0.504847 Mn\n0.578709 0.073862 0.495153 Mn\n0.078709 0.583556 0.504847 Mn\n0.921291 0.416444 0.495153 Mn\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.196191 0.196191 0.500000 O\n0.303809 0.803809 0.000000 O\n0.803809 0.803809 0.500000 O\n0.696191 0.196191 0.000000 O\n0.692398 0.692398 0.500000 O\n0.807602 0.307602 0.000000 O\n0.307602 0.307602 0.500000 O\n0.192398 0.692398 0.000000 O\n0.847368 0.332491 0.485124 O\n0.152632 0.667509 0.514876 O\n0.652632 0.137756 0.485124 O\n0.347368 0.862244 0.514876 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Y",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Y",
"density": 4.5158489869368825,
"density_atomic": 0.06714589041865511,
"volume": 357.43066106294555,
"volume_molar": 8.968740636920455,
"formula_full": "Sr4 Y2 Mn4 O14",
"formula_reduced": "Sr2YMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -188.087689,
"energy_per_atom": -7.836987041666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -171.797689,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9931322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.229000Z",
"spacegroup": 74
},
{
"id": "mp-727249",
"created_at": "2022-09-04T14:39:35.795909Z",
"structure_string": "K2 Mn2 Cl6 O4\n1.0\n6.796857 0.000000 0.000000\n2.643726 6.355669 0.000000\n2.212898 1.635477 9.148899\nK Mn Cl O\n2 2 6 4\ndirect\n0.945503 0.176429 0.207246 K\n0.054497 0.823571 0.792754 K\n0.598085 0.759461 0.302061 Mn\n0.401915 0.240539 0.697939 Mn\n0.740758 0.178075 0.565779 Cl\n0.259242 0.821925 0.434221 Cl\n0.488489 0.085928 0.178580 Cl\n0.511511 0.914072 0.821420 Cl\n0.946211 0.711293 0.154178 Cl\n0.053789 0.288707 0.845822 Cl\n0.289942 0.278796 0.558611 O\n0.710058 0.721204 0.441389 O\n0.588876 0.564423 0.240839 O\n0.411124 0.435577 0.759161 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-K-Mn-O",
"density": 1.9528371931702835,
"density_atomic": 0.03542336371636728,
"volume": 395.21938436160804,
"volume_molar": 17.00047688361533,
"formula_full": "K2 Mn2 Cl6 O4",
"formula_reduced": "KMnCl3O2",
"formula_anonymous": "ABC2D3",
"energy": -65.17351582,
"energy_per_atom": -4.655251130000001,
"energy_above_hull": null,
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"energy_uncorrected": -59.08951582,
"band_gap": 0.5017999999999998,
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"is_magnetic": true,
"total_magnetization": 1.9993155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.537000Z",
"spacegroup": 2
},
{
"id": "mp-1033870",
"created_at": "2022-09-04T14:39:40.122558Z",
"structure_string": "Hf1 Mg14 Nb1 O16\n1.0\n8.734746 0.000000 0.000000\n0.000000 8.667885 -0.000000\n0.000000 -0.000000 4.321346\nHf Mg Nb O\n1 14 1 16\ndirect\n-0.000000 0.500000 0.000000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.240826 0.500000 Mg\n-0.000000 0.759174 0.500000 Mg\n0.500000 0.248424 0.500000 Mg\n0.500000 0.751576 0.500000 Mg\n0.254531 -0.000000 0.500000 Mg\n0.259721 0.500000 0.500000 Mg\n0.745469 -0.000000 0.500000 Mg\n0.740279 0.500000 0.500000 Mg\n0.254993 0.242287 -0.000000 Mg\n0.254993 0.757713 0.000000 Mg\n0.745007 0.242287 -0.000000 Mg\n0.745007 0.757713 0.000000 Mg\n-0.000000 -0.000000 0.000000 Nb\n0.269897 -0.000000 0.000000 O\n0.254200 0.500000 0.000000 O\n0.730103 -0.000000 -0.000000 O\n0.745800 0.500000 -0.000000 O\n0.249302 0.251252 0.500000 O\n0.249302 0.748748 0.500000 O\n0.750698 0.251252 0.500000 O\n0.750698 0.748748 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.262046 0.000000 O\n-0.000000 0.737954 -0.000000 O\n0.500000 0.253678 0.000000 O\n0.500000 0.746322 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Nb",
"O"
],
"chemical_system": "Hf-Mg-Nb-O",
"density": 4.4036683141492325,
"density_atomic": 0.09780645460228422,
"volume": 327.1767710027254,
"volume_molar": 6.157201776189683,
"formula_full": "Hf1 Mg14 Nb1 O16",
"formula_reduced": "HfMg14NbO16",
"formula_anonymous": "ABC14D16",
"energy": -211.363421,
"energy_per_atom": -6.60510690625,
"energy_above_hull": null,
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"energy_uncorrected": -200.371421,
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"updated_at": "2021-11-28T01:34:36.640000Z",
"spacegroup": 47
},
{
"id": "mp-1250648",
"created_at": "2022-09-04T14:39:35.797164Z",
"structure_string": "Mg6 V4 Si8 O28\n1.0\n3.843337 8.411799 0.000000\n-3.843337 8.411799 0.000000\n0.000000 5.510645 8.185667\nMg V Si O\n6 4 8 28\ndirect\n0.081783 0.271565 0.095181 Mg\n0.728435 0.918217 0.404819 Mg\n0.271565 0.081783 0.595181 Mg\n0.388578 0.611422 0.750000 Mg\n0.918217 0.728435 0.904819 Mg\n0.611422 0.388578 0.250000 Mg\n0.797767 0.202233 0.750000 V\n0.202233 0.797767 0.250000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.534101 0.100049 0.708944 Si\n0.100049 0.534101 0.208944 Si\n0.519906 0.238268 0.103966 Si\n0.238268 0.519906 0.603966 Si\n0.899951 0.465899 0.791056 Si\n0.480094 0.761732 0.896034 Si\n0.761732 0.480094 0.396034 Si\n0.465899 0.899951 0.291056 Si\n0.847292 0.298882 0.325721 O\n0.957724 0.879167 0.422644 O\n0.466690 0.630862 0.085029 O\n0.879167 0.957724 0.922644 O\n0.252603 0.947576 0.313110 O\n0.066374 0.496371 0.622781 O\n0.630862 0.466690 0.585029 O\n0.052424 0.747397 0.186890 O\n0.933626 0.503629 0.377219 O\n0.640976 0.678731 0.258810 O\n0.042276 0.120833 0.577356 O\n0.747397 0.052424 0.686890 O\n0.503629 0.933626 0.877219 O\n0.298882 0.847292 0.825721 O\n0.678731 0.640976 0.758810 O\n0.947576 0.252603 0.813110 O\n0.908752 0.491705 0.937690 O\n0.359024 0.321269 0.741190 O\n0.508295 0.091248 0.562310 O\n0.321269 0.359024 0.241190 O\n0.496371 0.066374 0.122781 O\n0.120833 0.042276 0.077356 O\n0.491705 0.908752 0.437690 O\n0.533310 0.369138 0.914971 O\n0.091248 0.508295 0.062310 O\n0.369138 0.533310 0.414971 O\n0.701118 0.152708 0.174279 O\n0.152708 0.701118 0.674279 O\n",
"nsites": 46,
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"elements": [
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"V",
"Si",
"O"
],
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"density": 3.2072321899219385,
"density_atomic": 0.08691133265893071,
"volume": 529.2750507062119,
"volume_molar": 6.929062730671621,
"formula_full": "Mg6 V4 Si8 O28",
"formula_reduced": "Mg3V2(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -366.05246943,
"energy_per_atom": -7.957662378913043,
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"updated_at": "2021-11-28T01:34:28.962000Z",
"spacegroup": 15
},
{
"id": "mp-1174284",
"created_at": "2022-09-04T14:39:33.274005Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.463283 12.118421 0.000000\n-1.463283 12.118421 0.000000\n0.000000 0.371726 5.180322\nLi Mn Co O\n6 2 2 10\ndirect\n0.502505 0.502505 0.511955 Li\n0.108884 0.108884 0.287692 Li\n0.702369 0.702369 0.090877 Li\n0.289162 0.289162 0.916193 Li\n0.891850 0.891850 0.693595 Li\n0.799401 0.799401 0.407412 Li\n0.000357 0.000357 0.003077 Mn\n0.397521 0.397521 0.207937 Mn\n0.605723 0.605723 0.779194 Co\n0.208832 0.208832 0.576774 Co\n0.454436 0.454436 0.882272 O\n0.045991 0.045991 0.691856 O\n0.646836 0.646836 0.469495 O\n0.246148 0.246148 0.266316 O\n0.858465 0.858465 0.063601 O\n0.542777 0.542777 0.137604 O\n0.145177 0.145177 0.937287 O\n0.747639 0.747639 0.746495 O\n0.357621 0.357621 0.513341 O\n0.948307 0.948307 0.317029 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8808986665349146,
"density_atomic": 0.10886013818377585,
"volume": 183.72197880399835,
"volume_molar": 5.531998085317071,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.45587803,
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"updated_at": "2021-11-28T01:34:27.910000Z",
"spacegroup": 8
},
{
"id": "mp-769792",
"created_at": "2022-09-04T14:39:39.332540Z",
"structure_string": "Li4 Fe5 Co1 O12\n1.0\n2.575394 4.470952 0.010399\n-2.510538 4.420545 0.004474\n0.011638 0.012218 10.254546\nLi Fe Co O\n4 5 1 12\ndirect\n0.143313 0.507464 0.750405 Li\n0.342084 0.517834 0.247796 Li\n0.646521 0.500590 0.750525 Li\n0.854452 0.494874 0.247356 Li\n0.167006 0.668167 0.499705 Fe\n0.664921 0.670850 0.999090 Fe\n0.333438 0.334021 0.999473 Fe\n0.836945 0.328701 0.499195 Fe\n0.505278 0.991580 0.498490 Fe\n0.998240 0.003856 0.999034 Co\n0.013661 0.668274 0.104964 O\n0.318071 0.668371 0.893376 O\n0.172048 0.349650 0.391628 O\n0.521605 0.649660 0.386962 O\n0.480183 0.349742 0.606549 O\n0.171991 0.985913 0.597098 O\n0.830464 0.649885 0.611252 O\n0.678766 0.335896 0.105361 O\n0.309440 0.004802 0.091937 O\n0.985874 0.335678 0.893068 O\n0.685392 0.005466 0.906342 O\n0.846015 0.985501 0.401747 O\n",
"nsites": 22,
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"elements": [
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"Co",
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],
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"density": 3.995931905653464,
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"volume": 231.84570380909452,
"volume_molar": 6.346397558816524,
"formula_full": "Li4 Fe5 Co1 O12",
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"formula_anonymous": "AB4C5D12",
"energy": -153.1792589,
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"spacegroup": 5
},
{
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{
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{
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}