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{
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"results": [
{
"id": "mp-757387",
"created_at": "2022-09-04T14:43:58.850300Z",
"structure_string": "Na2 Ni6 P8 H16 N2 O32\n1.0\n4.031047 9.598275 0.000000\n-4.031047 9.598275 0.000000\n0.000000 2.932428 8.717434\nNa Ni P H N O\n2 6 8 16 2 32\ndirect\n0.539131 0.460869 0.250000 Na\n0.460869 0.539131 0.750000 Na\n0.203516 0.426457 0.432039 Ni\n0.426457 0.203516 0.932039 Ni\n0.000000 0.500000 0.000000 Ni\n0.573543 0.796484 0.067961 Ni\n0.500000 0.000000 0.500000 Ni\n0.796484 0.573543 0.567961 Ni\n0.214326 0.585008 0.086307 P\n0.847772 0.752907 0.242026 P\n0.585008 0.214326 0.586307 P\n0.752907 0.847772 0.742026 P\n0.247093 0.152228 0.257974 P\n0.414992 0.785674 0.413693 P\n0.152228 0.247093 0.757974 P\n0.785674 0.414992 0.913693 P\n0.886324 0.106461 0.343385 H\n0.993965 0.913243 0.275428 H\n0.106461 0.886324 0.843385 H\n0.646904 0.225421 0.006795 H\n0.913243 0.993965 0.775428 H\n0.639169 0.082471 0.122269 H\n0.225421 0.646904 0.506795 H\n0.082471 0.639169 0.622269 H\n0.917529 0.360831 0.377731 H\n0.774579 0.353096 0.493205 H\n0.360831 0.917529 0.877731 H\n0.086757 0.006035 0.224572 H\n0.353096 0.774579 0.993205 H\n0.893539 0.113676 0.156615 H\n0.006035 0.086757 0.724572 H\n0.113676 0.893539 0.656615 H\n0.967508 0.032492 0.250000 N\n0.032492 0.967508 0.750000 N\n0.673989 0.277486 0.466578 O\n0.277486 0.673989 0.966578 O\n0.309643 0.490037 0.229635 O\n0.001626 0.759346 0.139657 O\n0.631876 0.139932 0.013113 O\n0.695418 0.939473 0.294749 O\n0.490037 0.309643 0.729635 O\n0.215700 0.464429 0.019698 O\n0.942533 0.597239 0.371691 O\n0.759346 0.001626 0.639657 O\n0.139932 0.631876 0.513113 O\n0.290218 0.199775 0.368246 O\n0.939473 0.695418 0.794749 O\n0.800225 0.709782 0.131754 O\n0.464429 0.215700 0.519698 O\n0.597239 0.942533 0.871691 O\n0.402761 0.057467 0.128309 O\n0.535571 0.784300 0.480302 O\n0.199775 0.290218 0.868246 O\n0.060527 0.304582 0.205251 O\n0.709782 0.800225 0.631754 O\n0.860068 0.368124 0.486887 O\n0.240654 0.998374 0.360343 O\n0.057467 0.402761 0.628309 O\n0.784300 0.535571 0.980302 O\n0.509963 0.690357 0.270365 O\n0.304582 0.060527 0.705251 O\n0.368124 0.860068 0.986887 O\n0.998374 0.240654 0.860343 O\n0.690357 0.509963 0.770365 O\n0.722514 0.326011 0.033422 O\n0.326011 0.722514 0.533422 O\n",
"nsites": 66,
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"elements": [
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"Ni",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-Ni-O-P",
"density": 2.958982362592725,
"density_atomic": 0.09783949925378281,
"volume": 674.5741801969434,
"volume_molar": 6.155122221526664,
"formula_full": "Na2 Ni6 P8 H16 N2 O32",
"formula_reduced": "NaNi3P4H8NO16",
"formula_anonymous": "ABC3D4E8F16",
"energy": -435.30756567,
"energy_per_atom": -6.595569176818182,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.35556567,
"band_gap": 1.0008000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.153000Z",
"spacegroup": 15
},
{
"id": "mp-720215",
"created_at": "2022-09-04T14:43:58.959269Z",
"structure_string": "K7 H12 Pt4 C16 N16 O6\n1.0\n9.813935 0.000000 0.000000\n-2.905228 9.873774 0.000000\n-3.626191 -3.462090 9.853709\nK H Pt C N O\n7 12 4 16 16 6\ndirect\n0.011279 0.654395 0.397156 K\n0.366959 0.766874 0.862896 K\n0.275425 0.069543 0.675090 K\n0.724585 0.930338 0.325374 K\n0.988521 0.499742 0.995711 K\n0.630999 0.230631 0.138821 K\n0.990210 0.345931 0.603190 K\n0.252405 0.903147 0.365518 H\n0.271935 0.339244 0.877124 H\n0.374955 0.875857 0.476800 H\n0.383485 0.424908 0.825795 H\n0.349766 0.717108 0.155152 H\n0.344270 0.580074 0.062770 H\n0.639460 0.412367 0.934382 H\n0.637895 0.277558 0.841565 H\n0.616847 0.575015 0.174089 H\n0.625627 0.123607 0.523197 H\n0.726706 0.661806 0.122053 H\n0.747256 0.096053 0.635035 H\n0.000455 0.000492 0.000139 Pt\n0.236432 0.244405 0.257964 Pt\n0.500108 0.500088 0.499771 Pt\n0.763931 0.756658 0.741559 Pt\n0.180154 0.000290 0.951054 C\n0.041341 0.783943 0.161773 C\n0.088570 0.346462 0.234743 C\n0.063665 0.130775 0.432052 C\n0.336327 0.536378 0.556875 C\n0.621012 0.865287 0.723579 C\n0.464003 0.729810 0.354160 C\n0.407240 0.410785 0.106614 C\n0.594382 0.589359 0.893218 C\n0.536247 0.270139 0.645041 C\n0.378730 0.135115 0.277060 C\n0.663986 0.463901 0.442733 C\n0.936172 0.869783 0.567231 C\n0.912464 0.655460 0.762713 C\n0.963783 0.220529 0.841897 C\n0.820473 0.000078 0.049179 C\n0.006016 0.603493 0.772763 N\n0.028764 0.863543 0.099925 N\n0.240203 0.563942 0.585253 N\n0.136452 0.162557 0.369056 N\n0.286683 0.006772 0.923392 N\n0.535421 0.925616 0.720759 N\n0.664188 0.659856 0.845659 N\n0.482267 0.644416 0.407287 N\n0.518040 0.355681 0.592298 N\n0.337261 0.340405 0.154144 N\n0.464052 0.074419 0.280410 N\n0.713805 0.992587 0.076913 N\n0.863099 0.838968 0.630228 N\n0.760318 0.436441 0.414649 N\n0.973341 0.138384 0.901175 N\n0.995340 0.398951 0.222934 N\n0.280737 0.897306 0.457139 O\n0.280768 0.347225 0.793326 O\n0.305691 0.658085 0.058533 O\n0.678138 0.334348 0.938479 O\n0.719776 0.652835 0.206320 O\n0.721178 0.104234 0.544383 O\n",
"nsites": 61,
"nelements": 6,
"elements": [
"K",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt",
"density": 2.744975522569331,
"density_atomic": 0.06388571250992332,
"volume": 954.8300802080732,
"volume_molar": 9.426428106385423,
"formula_full": "K7 H12 Pt4 C16 N16 O6",
"formula_reduced": "K7H12Pt4C16(N8O3)2",
"formula_anonymous": "A4B6C7D12E16F16",
"energy": -402.87659515,
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"energy_uncorrected": -398.75459515,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0087371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.677000Z",
"spacegroup": 1
},
{
"id": "mp-1234437",
"created_at": "2022-09-04T14:40:05.619877Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.074095 0.100225 0.051288\n0.101841 6.206686 0.108360\n0.075720 0.157960 8.126631\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.956003 0.711058 0.571427 Ca\n0.485925 0.467470 0.803850 La\n0.986314 0.997452 0.207676 La\n0.025852 0.325724 0.418772 Co\n0.530143 0.991558 0.002392 Co\n0.984821 0.516070 0.014626 Sb\n0.501634 0.013573 0.499739 Sb\n0.483436 0.584816 0.277138 Pb\n0.059429 0.095730 0.794874 Pb\n0.601244 0.963683 0.260193 O\n0.080016 0.482097 0.770969 O\n0.457427 0.081231 0.746296 O\n0.923158 0.550905 0.262618 O\n0.228075 0.863960 0.427411 O\n0.730950 0.708109 0.944856 O\n0.826476 0.094209 0.512741 O\n0.218650 0.272511 0.042318 O\n0.338109 0.300520 0.473359 O\n0.777840 0.265045 0.986585 O\n0.591229 0.698589 0.567095 O\n0.201361 0.755272 0.023396 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Ca",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.9730531275836345,
"density_atomic": 0.06859055120168157,
"volume": 306.1646193548181,
"volume_molar": 8.77984015945969,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.16543298000002,
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"updated_at": "2021-11-28T01:34:48.061000Z",
"spacegroup": 1
},
{
"id": "mp-772519",
"created_at": "2022-09-04T14:44:07.473485Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.664613 0.000000 0.000000\n-0.116647 8.720462 0.000000\n-0.042878 -0.144867 10.071871\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.248118 0.916933 0.878715 Na\n0.245329 0.916852 0.379749 Na\n0.501040 0.745829 0.123493 Na\n0.500350 0.254204 0.376872 Na\n0.013208 0.735599 0.618027 Li\n0.487973 0.736197 0.619223 Li\n0.011218 0.734553 0.118915 Li\n0.511431 0.263068 0.880857 Li\n0.987348 0.263389 0.881900 Li\n0.989267 0.264534 0.381242 Li\n0.752905 0.082603 0.623885 Li\n0.758394 0.085328 0.120712 Li\n0.752734 0.640953 0.885810 Mn\n0.749587 0.639838 0.391363 Mn\n0.247166 0.357369 0.614316 Mn\n0.249808 0.358906 0.109004 Mn\n0.249876 0.588898 0.848231 P\n0.241172 0.588947 0.353093 P\n0.750034 0.405574 0.652104 P\n0.758097 0.405312 0.147278 P\n0.751047 0.955939 0.866012 C\n0.759059 0.952659 0.367146 C\n0.248800 0.051584 0.633621 C\n0.240633 0.054708 0.132110 C\n0.250920 0.902040 0.641331 O\n0.228390 0.905885 0.141158 O\n0.752317 0.903229 0.986685 O\n0.750104 0.901177 0.487991 O\n0.752062 0.860504 0.764914 O\n0.753912 0.856169 0.266650 O\n0.067188 0.679352 0.901547 O\n0.438625 0.679508 0.896778 O\n0.062866 0.685075 0.405833 O\n0.434008 0.677558 0.400261 O\n0.246014 0.587417 0.692560 O\n0.750903 0.575466 0.603083 O\n0.234424 0.582854 0.197700 O\n0.765951 0.572334 0.094916 O\n0.249276 0.419620 0.895431 O\n0.754152 0.412406 0.807625 O\n0.233806 0.422427 0.403493 O\n0.765519 0.416776 0.302353 O\n0.562692 0.313296 0.604639 O\n0.930708 0.312299 0.599890 O\n0.566606 0.315163 0.101039 O\n0.933891 0.305780 0.095815 O\n0.248164 0.137245 0.740157 O\n0.244994 0.140625 0.238540 O\n0.247075 0.116960 0.518757 O\n0.249847 0.118945 0.017058 O\n0.749043 0.102252 0.845328 O\n0.771945 0.097858 0.344788 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.800349236919415,
"density_atomic": 0.08883390614603254,
"volume": 585.3620791425977,
"volume_molar": 6.779101608005738,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
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"energy": -378.26335117,
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"updated_at": "2021-11-28T01:36:31.243000Z",
"spacegroup": 1
},
{
"id": "mp-1196633",
"created_at": "2022-09-04T14:39:23.869179Z",
"structure_string": "Hg1 H36 C14 S8 O12 F6\n1.0\n7.019827 0.000000 0.000000\n0.002969 12.539527 0.000000\n0.000552 6.263776 10.872222\nHg H C S O F\n1 36 14 8 12 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.539621 0.678263 0.405254 H\n0.539547 0.405319 0.916565 H\n0.539659 0.916433 0.678182 H\n0.460379 0.321737 0.594746 H\n0.460453 0.594681 0.083435 H\n0.460341 0.083567 0.321818 H\n0.574659 0.622762 0.298682 H\n0.574612 0.298806 0.078417 H\n0.574547 0.078452 0.622871 H\n0.425341 0.377238 0.701318 H\n0.425388 0.701194 0.921583 H\n0.425453 0.921548 0.377129 H\n0.452811 0.766976 0.250389 H\n0.452871 0.250318 0.982639 H\n0.452858 0.982740 0.766956 H\n0.547189 0.233024 0.749611 H\n0.547129 0.749682 0.017361 H\n0.547142 0.017260 0.233044 H\n0.914927 0.640635 0.455343 H\n0.914927 0.455420 0.904097 H\n0.915007 0.903973 0.640511 H\n0.085073 0.359365 0.544657 H\n0.085073 0.544580 0.095903 H\n0.084993 0.096027 0.359489 H\n0.088059 0.698647 0.332738 H\n0.088055 0.332663 0.968596 H\n0.088073 0.968611 0.698655 H\n0.911941 0.301353 0.667262 H\n0.911945 0.667337 0.031404 H\n0.911927 0.031389 0.301345 H\n0.916178 0.585543 0.346297 H\n0.916127 0.346422 0.068011 H\n0.916106 0.068049 0.585659 H\n0.083822 0.414457 0.653703 H\n0.083873 0.653578 0.931989 H\n0.083894 0.931951 0.414341 H\n0.626496 0.333407 0.333343 C\n0.373504 0.666593 0.666657 C\n0.565364 0.704455 0.308972 C\n0.565363 0.308993 0.986545 C\n0.565371 0.986548 0.704459 C\n0.434636 0.295545 0.691028 C\n0.434637 0.691007 0.013455 C\n0.434629 0.013452 0.295541 C\n0.942510 0.664188 0.359861 C\n0.942522 0.359886 0.975916 C\n0.942529 0.975910 0.664179 C\n0.057490 0.335812 0.640139 C\n0.057478 0.640114 0.024084 C\n0.057471 0.024090 0.335821 C\n0.785289 0.788504 0.263316 S\n0.785322 0.263221 0.948203 S\n0.785333 0.948245 0.788477 S\n0.214711 0.211496 0.736684 S\n0.214678 0.736779 0.051797 S\n0.214667 0.051755 0.211523 S\n0.358603 0.333603 0.333274 S\n0.641397 0.666397 0.666726 S\n0.819148 0.814518 0.130956 O\n0.819210 0.130820 0.054523 O\n0.819127 0.054594 0.814648 O\n0.180852 0.185482 0.869044 O\n0.180790 0.869180 0.945477 O\n0.180873 0.945406 0.185352 O\n0.312888 0.449342 0.328750 O\n0.312995 0.328804 0.222122 O\n0.313063 0.222287 0.449071 O\n0.687112 0.550658 0.671250 O\n0.687005 0.671196 0.777878 O\n0.686937 0.777713 0.550929 O\n0.698496 0.337146 0.432541 F\n0.698579 0.432572 0.230519 F\n0.698348 0.230401 0.336991 F\n0.301504 0.662854 0.567459 F\n0.301421 0.567428 0.769481 F\n0.301652 0.769599 0.663009 F\n",
"nsites": 77,
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"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 1.6787543440753199,
"density_atomic": 0.08045718790722858,
"volume": 957.0307141331498,
"volume_molar": 7.484900872926168,
"formula_full": "Hg1 H36 C14 S8 O12 F6",
"formula_reduced": "HgH36C14S8(O2F)6",
"formula_anonymous": "AB6C8D12E14F36",
"energy": -406.24543999,
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"updated_at": "2021-11-28T01:34:28.377000Z",
"spacegroup": 147
},
{
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"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Ag",
"H",
"Pd",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-Pd-S",
"density": 3.88341159971347,
"density_atomic": 0.08605555835059249,
"volume": 441.5751954706639,
"volume_molar": 6.997968376970664,
"formula_full": "Ag4 H12 Pd2 S4 N4 O12",
"formula_reduced": "Ag2H6PdS2(NO3)2",
"formula_anonymous": "AB2C2D2E6F6",
"energy": -207.55196284,
"energy_per_atom": -5.461893758947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.86396284,
"band_gap": 1.8949,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 14
},
{
"id": "mp-772315",
"created_at": "2022-09-04T14:40:58.568877Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.818088 0.000000 0.000000\n-0.048259 8.960321 0.000000\n-0.026946 -0.036483 10.335596\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.251959 0.083726 0.120030 Na\n0.252390 0.082959 0.620157 Na\n0.000422 0.258653 0.376440 Na\n0.499755 0.258247 0.376511 Na\n0.002283 0.258553 0.875967 Na\n0.501670 0.741453 0.125193 Na\n0.998474 0.741292 0.124815 Na\n0.502005 0.741663 0.622643 Na\n0.998072 0.741286 0.622436 Na\n0.747632 0.917057 0.879467 Na\n0.488598 0.269897 0.880277 Li\n0.749921 0.915421 0.378217 Li\n0.747662 0.360564 0.109884 Mn\n0.749081 0.360218 0.612059 Mn\n0.250208 0.639528 0.389237 Mn\n0.249531 0.638241 0.888269 Mn\n0.249725 0.410914 0.147095 P\n0.253242 0.408803 0.649682 P\n0.750046 0.593882 0.351178 P\n0.745716 0.586124 0.850552 P\n0.749215 0.058990 0.136018 C\n0.748858 0.055519 0.629148 C\n0.250089 0.940133 0.367923 C\n0.256031 0.943835 0.868401 C\n0.249154 0.084111 0.357312 O\n0.267812 0.088633 0.858696 O\n0.748566 0.118167 0.021092 O\n0.749549 0.108535 0.511901 O\n0.748221 0.145631 0.237412 O\n0.746512 0.146320 0.728541 O\n0.064868 0.318982 0.107006 O\n0.430972 0.318670 0.102629 O\n0.067056 0.317823 0.610431 O\n0.433680 0.317808 0.603978 O\n0.253009 0.428413 0.297847 O\n0.750289 0.436694 0.413947 O\n0.262384 0.422958 0.801102 O\n0.735684 0.425222 0.907714 O\n0.249787 0.569305 0.087417 O\n0.749343 0.571631 0.200993 O\n0.250234 0.567968 0.590740 O\n0.748621 0.571623 0.699948 O\n0.568899 0.688979 0.390955 O\n0.932402 0.689253 0.391102 O\n0.566100 0.681278 0.892058 O\n0.931927 0.673986 0.894632 O\n0.250451 0.855671 0.264802 O\n0.249541 0.859950 0.765054 O\n0.250785 0.877514 0.481404 O\n0.249913 0.880238 0.981265 O\n0.750822 0.915123 0.151226 O\n0.750833 0.912559 0.647197 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.849295198974173,
"density_atomic": 0.08235342158755567,
"volume": 631.4248879715966,
"volume_molar": 7.312556836023434,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.85231565,
"energy_per_atom": -7.189467608653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.94431565,
"band_gap": 3.3704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0048613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.243000Z",
"spacegroup": 1
}
]
}