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{
"count": 146323,
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"results": [
{
"id": "mp-1200540",
"created_at": "2022-09-04T14:47:29.497064Z",
"structure_string": "Ho32 Ru8 Br40\n1.0\n11.829133 0.000000 0.000000\n0.000000 11.829133 0.000000\n0.000000 0.000000 17.188291\nHo Ru Br\n32 8 40\ndirect\n0.368788 0.631212 0.092777 Ho\n0.868788 0.868788 0.592777 Ho\n0.131212 0.131212 0.592777 Ho\n0.631212 0.368788 0.092777 Ho\n0.131212 0.868788 0.407223 Ho\n0.631212 0.631212 0.907223 Ho\n0.368788 0.368788 0.907223 Ho\n0.868788 0.131212 0.407223 Ho\n0.383814 0.172226 0.076509 Ho\n0.883814 0.327774 0.576509 Ho\n0.116186 0.672226 0.576509 Ho\n0.616186 0.827774 0.076509 Ho\n0.116186 0.327774 0.423491 Ho\n0.616186 0.172226 0.923491 Ho\n0.383814 0.827774 0.923491 Ho\n0.883814 0.672226 0.423491 Ho\n0.172226 0.383814 0.076509 Ho\n0.327774 0.883814 0.576509 Ho\n0.672226 0.116186 0.576509 Ho\n0.827774 0.616186 0.076509 Ho\n0.327774 0.116186 0.423491 Ho\n0.172226 0.616186 0.923491 Ho\n0.827774 0.383814 0.923491 Ho\n0.672226 0.883814 0.423491 Ho\n0.386891 0.386891 0.226704 Ho\n0.886891 0.113109 0.726704 Ho\n0.113109 0.886891 0.726704 Ho\n0.613109 0.613109 0.226704 Ho\n0.113109 0.113109 0.273296 Ho\n0.613109 0.386891 0.773296 Ho\n0.386891 0.613109 0.773296 Ho\n0.886891 0.886891 0.273296 Ho\n0.397880 0.397880 0.069703 Ru\n0.897880 0.102120 0.569703 Ru\n0.102120 0.897880 0.569703 Ru\n0.602120 0.602120 0.069703 Ru\n0.102120 0.102120 0.430297 Ru\n0.602120 0.397880 0.930297 Ru\n0.397880 0.602120 0.930297 Ru\n0.897880 0.897880 0.430297 Ru\n0.367257 0.132743 0.250000 Br\n0.867257 0.367257 0.750000 Br\n0.132743 0.632743 0.750000 Br\n0.632743 0.867257 0.250000 Br\n0.132743 0.367257 0.250000 Br\n0.632743 0.132743 0.750000 Br\n0.367257 0.867257 0.750000 Br\n0.867257 0.632743 0.250000 Br\n0.141218 0.141218 0.089549 Br\n0.641218 0.358782 0.589549 Br\n0.358782 0.641218 0.589549 Br\n0.858782 0.858782 0.089549 Br\n0.358782 0.358782 0.410451 Br\n0.858782 0.141218 0.910451 Br\n0.141218 0.858782 0.910451 Br\n0.641218 0.641218 0.410451 Br\n0.125190 0.874810 0.229510 Br\n0.625190 0.625190 0.729510 Br\n0.374810 0.374810 0.729510 Br\n0.874810 0.125190 0.229510 Br\n0.374810 0.625190 0.270490 Br\n0.874810 0.874810 0.770490 Br\n0.125190 0.125190 0.770490 Br\n0.625190 0.374810 0.270490 Br\n0.376625 0.900808 0.087863 Br\n0.876625 0.599192 0.587863 Br\n0.123375 0.400808 0.587863 Br\n0.623375 0.099192 0.087863 Br\n0.123375 0.599192 0.412137 Br\n0.623375 0.900808 0.912137 Br\n0.376625 0.099192 0.912137 Br\n0.876625 0.400808 0.412137 Br\n0.900808 0.376625 0.087863 Br\n0.599192 0.876625 0.587863 Br\n0.400808 0.123375 0.587863 Br\n0.099192 0.623375 0.087863 Br\n0.599192 0.123375 0.412137 Br\n0.900808 0.623375 0.912137 Br\n0.099192 0.376625 0.912137 Br\n0.400808 0.876625 0.412137 Br\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ho",
"Ru",
"Br"
],
"chemical_system": "Br-Ho-Ru",
"density": 6.408775691237851,
"density_atomic": 0.03326223746203527,
"volume": 2405.129844055443,
"volume_molar": 18.105038083723407,
"formula_full": "Ho32 Ru8 Br40",
"formula_reduced": "Ho4RuBr5",
"formula_anonymous": "AB4C5",
"energy": -420.54176995,
"energy_per_atom": -5.256772124375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.18176995,
"band_gap": 0.4068999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2652019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.218000Z",
"spacegroup": 134
},
{
"id": "mp-1036544",
"created_at": "2022-09-04T14:47:30.558365Z",
"structure_string": "Na1 Mg14 Al1 O16\n1.0\n8.518050 0.000000 0.000000\n0.000000 8.518050 0.000000\n0.000000 0.000000 4.270305\nNa Mg Al O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251766 0.000000 0.500000 Mg\n0.748234 0.000000 0.500000 Mg\n0.255140 0.500000 0.500000 Mg\n0.744860 0.500000 0.500000 Mg\n0.000000 0.251766 0.500000 Mg\n0.500000 0.255140 0.500000 Mg\n0.000000 0.748234 0.500000 Mg\n0.500000 0.744860 0.500000 Mg\n0.254163 0.254163 0.000000 Mg\n0.745837 0.254163 0.000000 Mg\n0.254163 0.745837 0.000000 Mg\n0.745837 0.745837 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.228257 0.000000 O\n0.500000 0.232728 0.000000 O\n0.000000 0.771743 0.000000 O\n0.500000 0.767272 0.000000 O\n0.248418 0.248418 0.500000 O\n0.751582 0.248418 0.500000 O\n0.248418 0.751582 0.500000 O\n0.751582 0.751582 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.228257 0.000000 0.000000 O\n0.771743 0.000000 0.000000 O\n0.232728 0.500000 0.000000 O\n0.767272 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-Na-O",
"density": 3.4633636599778637,
"density_atomic": 0.10327868826658619,
"volume": 309.8412706152948,
"volume_molar": 5.830961702820491,
"formula_full": "Na1 Mg14 Al1 O16",
"formula_reduced": "NaMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -202.22076331,
"energy_per_atom": -6.3193988534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -191.22876331,
"band_gap": 3.8442000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0062529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.341000Z",
"spacegroup": 123
},
{
"id": "mp-773122",
"created_at": "2022-09-04T14:47:27.648583Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.806475 0.000000 0.000000\n-0.060446 8.823446 0.000000\n-0.010827 -0.332774 10.217302\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.244992 0.915525 0.880236 Na\n0.001401 0.737385 0.626433 Na\n0.497135 0.737467 0.624654 Na\n0.002716 0.738236 0.126864 Na\n0.499647 0.738503 0.126865 Na\n0.500651 0.257167 0.870947 Na\n0.502475 0.261965 0.377984 Na\n0.998585 0.262406 0.374947 Na\n0.248912 0.910814 0.376381 Li\n0.969390 0.281318 0.883956 Li\n0.762516 0.098603 0.623259 Li\n0.755088 0.099870 0.124798 Li\n0.747359 0.641000 0.883887 Fe\n0.751837 0.649830 0.391311 Fe\n0.246718 0.349288 0.615218 Fe\n0.247437 0.347494 0.107786 Fe\n0.241840 0.583749 0.852877 P\n0.251475 0.591981 0.356670 P\n0.753654 0.400353 0.646361 P\n0.749251 0.409372 0.141485 P\n0.758875 0.956244 0.866350 C\n0.750871 0.951164 0.359572 C\n0.250026 0.048186 0.629526 C\n0.250568 0.057003 0.145901 C\n0.251128 0.906853 0.655097 O\n0.252465 0.913889 0.168714 O\n0.752257 0.928226 0.990154 O\n0.752516 0.919079 0.483121 O\n0.745838 0.842746 0.779969 O\n0.752394 0.839758 0.271603 O\n0.063492 0.684499 0.892824 O\n0.429538 0.672440 0.898489 O\n0.069971 0.690923 0.394786 O\n0.434153 0.691986 0.393967 O\n0.246831 0.563255 0.700314 O\n0.748948 0.558532 0.584125 O\n0.250953 0.559282 0.204959 O\n0.751400 0.564225 0.074739 O\n0.227018 0.423344 0.910663 O\n0.768408 0.424720 0.799038 O\n0.252332 0.438682 0.426072 O\n0.757048 0.439141 0.292787 O\n0.568445 0.302792 0.612384 O\n0.930107 0.302353 0.598966 O\n0.563339 0.312978 0.105401 O\n0.926094 0.307800 0.096125 O\n0.248398 0.150197 0.725830 O\n0.243812 0.156024 0.242647 O\n0.249955 0.092876 0.509530 O\n0.254504 0.107343 0.027567 O\n0.777237 0.092526 0.824819 O\n0.748004 0.088608 0.321040 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854946183125165,
"density_atomic": 0.08474354499815118,
"volume": 613.6160577320015,
"volume_molar": 7.106312062035385,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -362.65266787,
"energy_per_atom": -6.97408976673077,
"energy_above_hull": null,
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"energy_uncorrected": -334.39266787,
"band_gap": 3.2019,
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"is_magnetic": true,
"total_magnetization": 3.9918419,
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"updated_at": "2021-11-28T01:38:12.718000Z",
"spacegroup": 1
},
{
"id": "mp-1211234",
"created_at": "2022-09-04T14:47:30.744336Z",
"structure_string": "Rb8 Cd12 H40 S16 O84\n1.0\n0.000000 -10.021813 0.000000\n-19.769943 0.000000 3.982118\n-0.002099 0.000000 -10.121580\nRb Cd H S O\n8 12 40 16 84\ndirect\n0.509749 0.254813 0.764890 Rb\n0.490251 0.745187 0.235110 Rb\n0.009749 0.745187 0.735110 Rb\n0.990251 0.254813 0.264890 Rb\n0.335930 0.874741 0.633489 Rb\n0.664070 0.125259 0.366511 Rb\n0.835930 0.125259 0.866511 Rb\n0.164070 0.874741 0.133489 Rb\n0.721312 0.937719 0.559451 Cd\n0.278688 0.062281 0.440549 Cd\n0.221312 0.062281 0.940549 Cd\n0.778688 0.937719 0.059451 Cd\n0.862714 0.342841 0.941353 Cd\n0.137286 0.657159 0.058647 Cd\n0.362714 0.657159 0.558647 Cd\n0.637286 0.342841 0.441353 Cd\n0.653847 0.675889 0.832408 Cd\n0.346153 0.324111 0.167592 Cd\n0.153847 0.324111 0.667592 Cd\n0.846153 0.675889 0.332408 Cd\n0.886562 0.608405 0.565356 H\n0.113438 0.391595 0.434644 H\n0.386562 0.391595 0.934644 H\n0.613438 0.608405 0.065356 H\n0.410190 0.952464 0.968518 H\n0.589810 0.047536 0.031482 H\n0.910190 0.047536 0.531482 H\n0.089810 0.952464 0.468518 H\n0.678201 0.417955 0.821820 H\n0.321799 0.582045 0.178180 H\n0.178201 0.582045 0.678180 H\n0.821799 0.417955 0.321820 H\n0.150284 0.985498 0.608743 H\n0.849716 0.014502 0.391257 H\n0.650284 0.014502 0.891257 H\n0.349716 0.985498 0.108744 H\n0.493574 0.586606 0.964318 H\n0.506426 0.413394 0.035682 H\n0.993574 0.413394 0.535682 H\n0.006426 0.586606 0.464318 H\n0.993090 0.435902 0.795268 H\n0.006910 0.564098 0.204732 H\n0.493090 0.564098 0.704732 H\n0.506910 0.435902 0.295268 H\n0.562465 0.847709 0.947574 H\n0.437535 0.152291 0.052426 H\n0.062465 0.152291 0.552426 H\n0.937535 0.847709 0.447574 H\n0.587114 0.582659 0.586181 H\n0.412886 0.417341 0.413819 H\n0.087114 0.417341 0.913819 H\n0.912886 0.582659 0.086181 H\n0.749677 0.473253 0.929914 H\n0.250323 0.526747 0.070086 H\n0.249677 0.526747 0.570086 H\n0.750323 0.473253 0.429914 H\n0.628380 0.870919 0.825163 H\n0.371620 0.129081 0.174837 H\n0.128380 0.129081 0.674837 H\n0.871620 0.870919 0.325163 H\n0.921304 0.564085 0.819742 S\n0.078696 0.435915 0.180258 S\n0.421304 0.435915 0.680258 S\n0.578696 0.564085 0.319742 S\n0.339536 0.747397 0.889346 S\n0.660464 0.252603 0.110654 S\n0.839536 0.252603 0.610654 S\n0.160464 0.747397 0.389346 S\n0.644433 0.768990 0.572503 S\n0.355567 0.231010 0.427497 S\n0.144433 0.231010 0.927497 S\n0.855567 0.768990 0.072503 S\n0.974303 0.938086 0.786577 S\n0.025697 0.061914 0.213423 S\n0.474303 0.061914 0.713423 S\n0.525697 0.938086 0.286577 S\n0.500585 0.749814 0.553161 O\n0.499415 0.250186 0.446839 O\n0.000585 0.250186 0.946839 O\n0.999415 0.749814 0.053161 O\n0.839247 0.609208 0.749650 O\n0.160753 0.390792 0.250350 O\n0.339247 0.390792 0.750350 O\n0.660753 0.609208 0.249650 O\n0.842348 0.966604 0.753220 O\n0.157652 0.033396 0.246780 O\n0.342348 0.033396 0.746780 O\n0.657652 0.966604 0.253220 O\n0.707324 0.427985 0.916464 O\n0.292676 0.572015 0.083536 O\n0.207324 0.572015 0.583536 O\n0.792676 0.427985 0.416464 O\n0.553463 0.401519 0.643059 O\n0.446537 0.598481 0.356941 O\n0.053463 0.598481 0.856941 O\n0.946537 0.401519 0.143059 O\n0.715603 0.725256 0.651410 O\n0.284397 0.274744 0.348590 O\n0.215603 0.274744 0.848590 O\n0.784397 0.725256 0.151410 O\n0.530613 0.603136 0.667141 O\n0.469387 0.396864 0.332859 O\n0.030613 0.396864 0.832859 O\n0.969387 0.603136 0.167141 O\n0.561672 0.621409 0.991448 O\n0.438328 0.378591 0.008552 O\n0.061672 0.378591 0.508552 O\n0.938328 0.621409 0.491448 O\n0.277733 0.810455 0.867557 O\n0.722267 0.189545 0.132443 O\n0.777733 0.189545 0.632443 O\n0.222267 0.810455 0.367557 O\n0.650281 0.841685 0.644383 O\n0.349719 0.158315 0.355617 O\n0.150281 0.158315 0.855617 O\n0.849719 0.841685 0.144383 O\n0.799102 0.311156 0.718412 O\n0.200898 0.688844 0.281588 O\n0.299102 0.688844 0.781588 O\n0.700898 0.311156 0.218412 O\n0.295150 0.731686 0.022140 O\n0.704850 0.268314 0.977860 O\n0.795150 0.268314 0.477860 O\n0.204850 0.731686 0.522140 O\n0.790451 0.762342 0.938083 O\n0.209549 0.237658 0.061917 O\n0.290451 0.237658 0.561917 O\n0.709549 0.762342 0.438083 O\n0.487560 0.878030 0.186529 O\n0.512440 0.121970 0.813471 O\n0.987560 0.121970 0.313471 O\n0.012440 0.878030 0.686529 O\n0.849200 0.553367 0.943651 O\n0.150800 0.446633 0.056349 O\n0.349200 0.446633 0.556349 O\n0.650800 0.553367 0.443651 O\n0.488672 0.755271 0.894731 O\n0.511328 0.244729 0.105269 O\n0.988672 0.244729 0.605269 O\n0.011328 0.755271 0.394731 O\n0.599748 0.888106 0.919514 O\n0.400252 0.111894 0.080486 O\n0.099748 0.111894 0.580486 O\n0.900252 0.888106 0.419514 O\n0.173459 0.970035 0.512478 O\n0.826541 0.029965 0.487522 O\n0.673459 0.029965 0.987522 O\n0.326541 0.970035 0.012478 O\n0.943725 0.498657 0.727280 O\n0.056275 0.501343 0.272720 O\n0.443725 0.501343 0.772720 O\n0.556275 0.498657 0.227280 O\n0.962280 0.920673 0.923856 O\n0.037720 0.079327 0.076144 O\n0.462280 0.079327 0.576144 O\n0.537720 0.920673 0.423856 O\n0.422705 0.992668 0.287941 O\n0.577295 0.007332 0.712059 O\n0.922705 0.007332 0.212059 O\n0.077295 0.992668 0.787941 O\n",
"nsites": 160,
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"elements": [
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"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-Rb-S",
"density": 3.2540292313587247,
"density_atomic": 0.07978143032595933,
"volume": 2005.4792117200125,
"volume_molar": 7.5482988151448485,
"formula_full": "Rb8 Cd12 H40 S16 O84",
"formula_reduced": "Rb2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -908.88993068,
"energy_per_atom": -5.68056206675,
"energy_above_hull": null,
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"energy_uncorrected": -851.18193068,
"band_gap": 3.5367,
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"updated_at": "2021-11-28T01:38:09.193000Z",
"spacegroup": 14
},
{
"id": "mp-1029915",
"created_at": "2022-09-04T14:47:30.825089Z",
"structure_string": "Ca8 Sn4 N8\n1.0\n2.564789 -5.639083 0.000000\n2.564789 5.639083 0.000000\n0.000000 0.000000 12.130428\nCa Sn N\n8 4 8\ndirect\n0.539300 0.460700 0.862445 Ca\n0.460700 0.539300 0.137555 Ca\n0.960700 0.039300 0.362445 Ca\n0.039300 0.960700 0.637555 Ca\n0.861628 0.138372 0.954174 Ca\n0.138372 0.861628 0.045826 Ca\n0.638372 0.361628 0.454174 Ca\n0.361628 0.638372 0.545826 Ca\n0.742916 0.257084 0.685572 Sn\n0.257084 0.742916 0.314428 Sn\n0.757084 0.242916 0.185572 Sn\n0.242916 0.757084 0.814428 Sn\n0.561662 0.438338 0.640556 N\n0.438338 0.561662 0.359444 N\n0.938338 0.061662 0.140556 N\n0.061662 0.938338 0.859444 N\n0.848843 0.151157 0.545271 N\n0.151157 0.848843 0.454729 N\n0.651157 0.348843 0.045271 N\n0.348843 0.651157 0.954729 N\n",
"nsites": 20,
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"elements": [
"Ca",
"Sn",
"N"
],
"chemical_system": "Ca-N-Sn",
"density": 4.294750158701805,
"density_atomic": 0.056998541942707266,
"volume": 350.88616863398414,
"volume_molar": 10.565429491254747,
"formula_full": "Ca8 Sn4 N8",
"formula_reduced": "Ca2SnN2",
"formula_anonymous": "AB2C2",
"energy": -114.8839521,
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{
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"created_at": "2022-09-04T14:47:27.673050Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.283438 0.000000 0.000000\n0.000000 9.886482 0.000000\n0.000000 0.000000 16.538310\nLi Fe P O\n4 16 12 48\ndirect\n0.000000 0.255865 0.434120 Li\n0.000000 0.744135 0.565880 Li\n0.500000 0.755865 0.065880 Li\n0.500000 0.244135 0.934120 Li\n0.000000 0.543692 0.093395 Fe\n0.000000 0.987148 0.135421 Fe\n0.000000 0.012852 0.864579 Fe\n0.000000 0.456308 0.906605 Fe\n0.751633 0.753621 0.299558 Fe\n0.751633 0.246379 0.700442 Fe\n0.748367 0.253621 0.200442 Fe\n0.748367 0.746379 0.799558 Fe\n0.500000 0.956308 0.593395 Fe\n0.500000 0.043692 0.406605 Fe\n0.500000 0.487148 0.364579 Fe\n0.500000 0.512852 0.635421 Fe\n0.251633 0.253621 0.200442 Fe\n0.251633 0.746379 0.799558 Fe\n0.248367 0.753621 0.299558 Fe\n0.248367 0.246379 0.700442 Fe\n0.000000 0.214449 0.035898 P\n0.000000 0.050262 0.336500 P\n0.000000 0.460543 0.285982 P\n0.000000 0.539457 0.714018 P\n0.000000 0.949738 0.663500 P\n0.000000 0.785551 0.964102 P\n0.500000 0.960543 0.214018 P\n0.500000 0.714449 0.464102 P\n0.500000 0.285551 0.535898 P\n0.500000 0.039457 0.785982 P\n0.500000 0.550262 0.163500 P\n0.500000 0.449738 0.836500 P\n0.000000 0.369674 0.023462 O\n0.000000 0.117850 0.248846 O\n0.000000 0.402552 0.196341 O\n0.000000 0.851040 0.047192 O\n0.000000 0.617150 0.279690 O\n0.000000 0.105542 0.673802 O\n0.000000 0.894458 0.326198 O\n0.000000 0.382850 0.720310 O\n0.000000 0.148960 0.952808 O\n0.000000 0.597448 0.803659 O\n0.000000 0.882150 0.751154 O\n0.000000 0.630326 0.976538 O\n0.801982 0.169294 0.087293 O\n0.801982 0.830706 0.912707 O\n0.805427 0.896908 0.616134 O\n0.805427 0.103092 0.383866 O\n0.797359 0.402361 0.325489 O\n0.797359 0.597639 0.674511 O\n0.702641 0.902361 0.174511 O\n0.702641 0.097639 0.825489 O\n0.694573 0.396908 0.883866 O\n0.694573 0.603092 0.116134 O\n0.698018 0.330706 0.587293 O\n0.698018 0.669294 0.412707 O\n0.500000 0.351040 0.452808 O\n0.500000 0.869674 0.476538 O\n0.500000 0.130326 0.523462 O\n0.500000 0.648960 0.547192 O\n0.500000 0.882850 0.779690 O\n0.500000 0.605542 0.826198 O\n0.500000 0.617850 0.251154 O\n0.500000 0.902552 0.303659 O\n0.500000 0.097448 0.696341 O\n0.500000 0.394458 0.173802 O\n0.500000 0.117150 0.220310 O\n0.500000 0.382150 0.748846 O\n0.301982 0.669294 0.412707 O\n0.301982 0.330706 0.587293 O\n0.305427 0.603092 0.116134 O\n0.305427 0.396908 0.883866 O\n0.297359 0.902361 0.174511 O\n0.297359 0.097639 0.825489 O\n0.202641 0.402361 0.325489 O\n0.202641 0.597639 0.674511 O\n0.194573 0.103092 0.383866 O\n0.194573 0.896908 0.616134 O\n0.198018 0.169294 0.087293 O\n0.198018 0.830706 0.912707 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.331073963669211,
"density_atomic": 0.07786812988166528,
"volume": 1027.377954518421,
"volume_molar": 7.733768319788511,
"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -589.10007957,
"energy_per_atom": -7.363750994625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.02807957,
"band_gap": 2.9598000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.596000Z",
"spacegroup": 58
}
]
}