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{
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"results": [
{
"id": "mp-1218639",
"created_at": "2022-09-04T14:42:47.774442Z",
"structure_string": "Sr5 Mn4 C1 O13\n1.0\n3.824361 0.000000 0.000000\n0.000000 8.940625 0.000000\n0.000000 0.018584 8.967818\nSr Mn C O\n5 4 1 13\ndirect\n0.000000 0.997843 0.000156 Sr\n0.000000 0.175242 0.394872 Sr\n0.000000 0.823071 0.614769 Sr\n0.000000 0.396776 0.821373 Sr\n0.000000 0.613013 0.177971 Sr\n0.500000 0.302172 0.101279 Mn\n0.500000 0.702456 0.904040 Mn\n0.500000 0.101829 0.702087 Mn\n0.500000 0.900841 0.302682 Mn\n0.500000 0.507611 0.512117 C\n0.500000 0.112699 0.201884 O\n0.500000 0.893029 0.804025 O\n0.500000 0.206683 0.889305 O\n0.500000 0.803666 0.112270 O\n0.000000 0.327842 0.145161 O\n0.000000 0.684199 0.876127 O\n0.000000 0.133425 0.681372 O\n0.000000 0.866273 0.325673 O\n0.500000 0.499628 0.998603 O\n0.500000 0.997132 0.503679 O\n0.500000 0.585697 0.635942 O\n0.500000 0.362130 0.519994 O\n0.500000 0.576744 0.384617 O\n",
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"formula_full": "Sr5 Mn4 C1 O13",
"formula_reduced": "Sr5Mn4CO13",
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"spacegroup": 6
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{
"id": "mp-1173536",
"created_at": "2022-09-04T14:42:47.993718Z",
"structure_string": "Si24 O52\n1.0\n7.771633 0.000000 0.000000\n0.000000 13.845002 0.000000\n0.000000 6.798696 12.078763\nSi O\n24 52\ndirect\n0.656153 0.671571 0.452531 Si\n0.343847 0.671571 0.452531 Si\n0.208534 0.460397 0.663134 Si\n0.791466 0.460397 0.663134 Si\n0.847031 0.877223 0.447230 Si\n0.152969 0.877223 0.447230 Si\n0.283828 0.880855 0.658982 Si\n0.716172 0.880855 0.658982 Si\n0.349500 0.452167 0.879699 Si\n0.650500 0.452167 0.879699 Si\n0.205993 0.664905 0.885310 Si\n0.794007 0.664905 0.885310 Si\n0.202210 0.340935 0.116872 Si\n0.797790 0.340935 0.116872 Si\n0.347835 0.550641 0.127114 Si\n0.652165 0.550641 0.127114 Si\n0.292582 0.122241 0.334834 Si\n0.707418 0.122241 0.334834 Si\n0.849386 0.122311 0.548687 Si\n0.150614 0.122311 0.548687 Si\n0.155570 0.553213 0.329981 Si\n0.844430 0.553213 0.329981 Si\n0.299503 0.337301 0.532332 Si\n0.700497 0.337301 0.532332 Si\n0.420415 0.931068 0.064904 O\n0.742659 0.632419 0.369068 O\n0.259933 0.792349 0.419036 O\n0.740067 0.792349 0.419036 O\n0.716174 0.372861 0.627685 O\n0.283426 0.584256 0.580179 O\n0.716574 0.584256 0.580179 O\n0.000000 0.461684 0.657041 O\n0.193530 0.843430 0.577621 O\n0.806470 0.843430 0.577621 O\n0.726565 0.421569 0.788039 O\n0.273435 0.421569 0.788039 O\n0.079328 0.058123 0.941168 O\n0.920672 0.058123 0.941168 O\n0.500000 0.874988 0.646887 O\n0.725356 0.573871 0.852268 O\n0.274644 0.573871 0.852268 O\n0.288163 0.355702 0.002876 O\n0.711837 0.355702 0.002876 O\n0.255314 0.788725 0.787454 O\n0.744686 0.788725 0.787454 O\n0.000000 0.654674 0.900388 O\n0.224706 0.213786 0.212857 O\n0.775294 0.213786 0.212857 O\n0.292946 0.644284 0.000548 O\n0.707054 0.644284 0.000548 O\n0.216927 0.002645 0.359706 O\n0.783073 0.002645 0.359706 O\n0.706892 0.426242 0.150983 O\n0.293108 0.426242 0.150983 O\n0.500000 0.966873 0.523644 O\n0.500000 0.139165 0.812483 O\n0.500000 0.125980 0.331091 O\n0.242117 0.579598 0.211827 O\n0.757883 0.579598 0.211827 O\n0.218850 0.155678 0.424662 O\n0.781150 0.155678 0.424662 O\n0.000000 0.808846 0.162624 O\n0.000000 0.372614 0.095462 O\n0.000000 0.883326 0.187090 O\n0.000000 0.316862 0.912212 O\n0.193596 0.423072 0.421760 O\n0.806404 0.423072 0.421760 O\n0.223445 0.999658 0.642201 O\n0.776555 0.999658 0.642201 O\n0.257341 0.632419 0.369068 O\n0.777598 0.213016 0.581780 O\n0.222402 0.213016 0.581780 O\n0.500000 0.339590 0.498184 O\n0.500000 0.178978 0.874735 O\n0.283826 0.372861 0.627685 O\n0.579585 0.931068 0.064904 O\n",
"nsites": 76,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9242092631597463,
"density_atomic": 0.0584770998463021,
"volume": 1299.6540560279852,
"volume_molar": 10.298289032507176,
"formula_full": "Si24 O52",
"formula_reduced": "Si6O13",
"formula_anonymous": "A6B13",
"energy": -560.5475126,
"energy_per_atom": -7.375625165789474,
"energy_above_hull": null,
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"energy_uncorrected": -552.1755126,
"band_gap": 0.0835,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:49.800000Z",
"spacegroup": 6
},
{
"id": "mp-1226260",
"created_at": "2022-09-04T14:42:48.210221Z",
"structure_string": "Cr1 Ga3 Fe2 Se8\n1.0\n3.838213 0.000000 0.000000\n0.000000 6.720111 0.000000\n0.000000 2.245324 13.100796\nCr Ga Fe Se\n1 3 2 8\ndirect\n0.000000 0.761697 0.706561 Cr\n0.000000 0.995566 0.001742 Ga\n0.500000 0.502739 0.001832 Ga\n0.500000 0.265960 0.703439 Ga\n0.500000 0.735222 0.291265 Fe\n0.000000 0.236820 0.290305 Fe\n0.500000 0.625261 0.627249 Se\n0.000000 0.124696 0.625121 Se\n0.500000 0.380583 0.363195 Se\n0.000000 0.879868 0.362542 Se\n0.500000 0.205196 0.891521 Se\n0.000000 0.703031 0.892311 Se\n0.500000 0.796733 0.110236 Se\n0.000000 0.294628 0.108682 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Ga",
"Fe",
"Se"
],
"chemical_system": "Cr-Fe-Ga-Se",
"density": 4.936407585755919,
"density_atomic": 0.041430944400646694,
"volume": 337.91167936257506,
"volume_molar": 14.535369268352957,
"formula_full": "Cr1 Ga3 Fe2 Se8",
"formula_reduced": "CrGa3(FeSe4)2",
"formula_anonymous": "AB2C3D8",
"energy": -71.45424265,
"energy_per_atom": -5.103874475,
"energy_above_hull": null,
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"energy_uncorrected": -67.67824265,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:53.117000Z",
"spacegroup": 6
},
{
"id": "mp-638270",
"created_at": "2022-09-04T14:42:48.260733Z",
"structure_string": "Mn12 O16\n1.0\n3.160116 0.000000 0.000000\n0.000000 10.581934 0.000000\n0.000000 0.005254 12.130255\nMn O\n12 16\ndirect\n0.000000 0.124389 0.046417 Mn\n0.000000 0.977291 0.749841 Mn\n0.000000 0.375749 0.961988 Mn\n0.500000 0.625291 0.034756 Mn\n0.000000 0.119916 0.451989 Mn\n0.500000 0.880212 0.548678 Mn\n0.500000 0.881466 0.955303 Mn\n0.500000 0.625850 0.463138 Mn\n0.500000 0.032776 0.251370 Mn\n0.000000 0.373873 0.529996 Mn\n0.500000 0.438050 0.751233 Mn\n0.000000 0.546021 0.248209 Mn\n0.500000 0.009294 0.096748 O\n0.500000 0.475706 0.597255 O\n0.000000 0.753094 0.993791 O\n0.000000 0.751489 0.508397 O\n0.500000 0.485245 0.902129 O\n0.500000 0.639009 0.248628 O\n0.000000 0.128902 0.254489 O\n0.000000 0.997372 0.905418 O\n0.000000 0.515688 0.403409 O\n0.000000 0.514851 0.093942 O\n0.500000 0.002630 0.404622 O\n0.000000 0.344952 0.760364 O\n0.000000 0.999565 0.595152 O\n0.500000 0.881454 0.747514 O\n0.500000 0.248762 0.487432 O\n0.500000 0.251101 0.007792 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.746703958101553,
"density_atomic": 0.06902716349174064,
"volume": 405.6374126303235,
"volume_molar": 8.724305701364322,
"formula_full": "Mn12 O16",
"formula_reduced": "Mn3O4",
"formula_anonymous": "A3B4",
"energy": -240.39949312,
"energy_per_atom": -8.585696182857143,
"energy_above_hull": null,
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"energy_uncorrected": -209.39149312,
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"updated_at": "2021-11-28T01:35:54.911000Z",
"spacegroup": 6
},
{
"id": "mp-1220619",
"created_at": "2022-09-04T14:42:48.825581Z",
"structure_string": "Nb4 V3 Fe1 Se20\n1.0\n3.491557 0.000000 0.000000\n0.000000 9.476560 0.000000\n0.000000 1.126724 18.743518\nNb V Fe Se\n4 3 1 20\ndirect\n0.500000 0.598928 0.679056 Nb\n0.500000 0.094206 0.182854 Nb\n0.000000 0.908015 0.816091 Nb\n0.000000 0.402673 0.319165 Nb\n0.000000 0.392470 0.047907 V\n0.500000 0.608541 0.951273 V\n0.500000 0.089147 0.458479 V\n0.000000 0.900276 0.549295 Fe\n0.000000 0.427732 0.618164 Se\n0.000000 0.923056 0.122225 Se\n0.500000 0.076267 0.877941 Se\n0.500000 0.574648 0.379492 Se\n0.000000 0.808983 0.676040 Se\n0.000000 0.304732 0.182985 Se\n0.500000 0.698064 0.814855 Se\n0.500000 0.191099 0.320982 Se\n0.000000 0.422263 0.744449 Se\n0.000000 0.917901 0.247976 Se\n0.500000 0.084990 0.751398 Se\n0.500000 0.581040 0.253810 Se\n0.500000 0.721321 0.543533 Se\n0.500000 0.198406 0.044650 Se\n0.000000 0.802533 0.954671 Se\n0.000000 0.290909 0.456853 Se\n0.500000 0.059186 0.582797 Se\n0.500000 0.570803 0.080094 Se\n0.000000 0.429862 0.919143 Se\n0.000000 0.921950 0.423822 Se\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Nb-Se-V",
"density": 5.782030040777279,
"density_atomic": 0.0451478497177543,
"volume": 620.1845752354637,
"volume_molar": 13.338710033031331,
"formula_full": "Nb4 V3 Fe1 Se20",
"formula_reduced": "Nb4V3FeSe20",
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"energy": -172.92187964,
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"updated_at": "2021-11-28T01:35:55.117000Z",
"spacegroup": 6
},
{
"id": "mp-1177607",
"created_at": "2022-09-04T14:42:49.190574Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.082410 0.000000 0.000000\n0.000000 10.434791 0.000000\n0.000000 0.007323 14.308366\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750234 0.002547 0.666316 Li\n0.250022 0.001696 0.999732 Li\n0.749978 0.001696 0.999732 Li\n0.250361 0.001921 0.333404 Li\n0.749639 0.001921 0.333404 Li\n0.249766 0.002547 0.666316 Li\n0.249197 0.497139 0.500580 Li\n0.750803 0.497139 0.500580 Li\n0.249866 0.498274 0.166893 Li\n0.750134 0.498274 0.166893 Li\n0.250137 0.497499 0.832627 Li\n0.749863 0.497499 0.832627 Li\n0.500000 0.781605 0.159945 Mn\n0.500000 0.781060 0.494622 Mn\n0.500000 0.780783 0.826376 Mn\n0.000000 0.719269 0.326773 Mn\n0.000000 0.720455 0.661580 Fe\n0.000000 0.718150 0.992485 Fe\n0.500000 0.280460 0.008728 Fe\n0.500000 0.279770 0.341957 Fe\n0.500000 0.279160 0.675024 Co\n0.000000 0.219768 0.837966 Co\n0.000000 0.219388 0.506520 Co\n0.000000 0.218526 0.172266 Co\n0.000000 0.908393 0.805647 P\n0.000000 0.908616 0.137535 P\n0.000000 0.909546 0.472709 P\n0.500000 0.590740 0.305397 P\n0.500000 0.588460 0.640267 P\n0.500000 0.591753 0.973263 P\n0.000000 0.402768 0.360774 P\n0.000000 0.403861 0.027053 P\n0.000000 0.403033 0.693548 P\n0.500000 0.099610 0.860009 P\n0.500000 0.096977 0.194293 P\n0.500000 0.098403 0.528531 P\n0.500000 0.959453 0.236993 O\n0.500000 0.960593 0.571037 O\n0.500000 0.960660 0.900085 O\n0.000000 0.904398 0.580042 O\n0.000000 0.903389 0.912847 O\n0.000000 0.904899 0.244998 O\n0.202048 0.838305 0.092271 O\n0.797952 0.838305 0.092271 O\n0.202479 0.839510 0.427489 O\n0.797521 0.839510 0.427489 O\n0.200871 0.837339 0.759538 O\n0.799129 0.837339 0.759538 O\n0.703309 0.658946 0.595236 O\n0.296691 0.658946 0.595236 O\n0.702371 0.661569 0.260817 O\n0.297629 0.661569 0.260817 O\n0.703316 0.663722 0.929608 O\n0.296684 0.663722 0.929608 O\n0.500000 0.594042 0.412967 O\n0.500000 0.593737 0.080538 O\n0.500000 0.594052 0.747553 O\n0.000000 0.540338 0.402825 O\n0.000000 0.541953 0.068502 O\n0.000000 0.541124 0.734918 O\n0.500000 0.453150 0.264058 O\n0.500000 0.454972 0.930713 O\n0.500000 0.449021 0.600550 O\n0.000000 0.400559 0.253399 O\n0.000000 0.400611 0.919773 O\n0.000000 0.400393 0.586075 O\n0.202384 0.333151 0.072539 O\n0.202536 0.331923 0.405732 O\n0.203234 0.332358 0.738886 O\n0.796766 0.332358 0.738886 O\n0.797616 0.333151 0.072539 O\n0.797464 0.331923 0.405732 O\n0.704941 0.168056 0.904847 O\n0.295059 0.168056 0.904847 O\n0.704639 0.167535 0.238049 O\n0.704162 0.169385 0.572401 O\n0.295361 0.167535 0.238049 O\n0.295838 0.169385 0.572401 O\n0.500000 0.103852 0.751922 O\n0.500000 0.097457 0.420970 O\n0.500000 0.096775 0.086791 O\n0.000000 0.046779 0.765443 O\n0.000000 0.047438 0.097492 O\n0.000000 0.048055 0.432308 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
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"Co",
"P",
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4775028256395544,
"density_atomic": 0.09249745827779972,
"volume": 908.1330618590717,
"volume_molar": 6.510601342053711,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -611.96833929,
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"spacegroup": 6
},
{
"id": "mp-1177279",
"created_at": "2022-09-04T14:42:49.348252Z",
"structure_string": "Li4 Ti1 Cu3 P4 O16\n1.0\n6.059073 0.000000 0.000000\n0.000000 4.815686 0.000000\n0.000000 0.111925 10.362535\nLi Ti Cu P O\n4 1 3 4 16\ndirect\n0.264350 0.990339 0.012656 Li\n0.735650 0.990339 0.012656 Li\n0.739397 0.498742 0.487574 Li\n0.260603 0.498742 0.487574 Li\n0.000000 0.010394 0.717656 Ti\n0.500000 0.993400 0.279480 Cu\n0.500000 0.540269 0.788246 Cu\n0.000000 0.464118 0.216019 Cu\n0.000000 0.924612 0.407877 P\n0.000000 0.593061 0.897971 P\n0.500000 0.414494 0.091958 P\n0.500000 0.068723 0.598897 P\n0.000000 0.809558 0.556458 O\n0.207955 0.790427 0.346846 O\n0.792045 0.790427 0.346846 O\n0.500000 0.750198 0.598472 O\n0.500000 0.732949 0.088082 O\n0.195807 0.743253 0.822987 O\n0.804193 0.743253 0.822987 O\n0.000000 0.697718 0.036985 O\n0.500000 0.291036 0.952147 O\n0.703880 0.279785 0.163887 O\n0.296120 0.279785 0.163887 O\n0.000000 0.276548 0.880766 O\n0.000000 0.243775 0.410977 O\n0.713415 0.183252 0.671563 O\n0.286585 0.183252 0.671563 O\n0.500000 0.217551 0.466980 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.548583907884325,
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"volume": 302.36419141095143,
"volume_molar": 6.50314186235833,
"formula_full": "Li4 Ti1 Cu3 P4 O16",
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"energy": -195.91310783,
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"spacegroup": 6
},
{
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