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{
"id": "mp-706601",
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"structure_string": "Zn4 H64 C16 S16 N40 O24\n1.0\n8.882842 0.000000 0.000000\n0.000000 9.911916 0.000000\n0.000000 0.000000 23.881941\nZn H C S N O\n4 64 16 16 40 24\ndirect\n0.250000 0.250000 0.521918 Zn\n0.750000 0.750000 0.978082 Zn\n0.750000 0.750000 0.478082 Zn\n0.250000 0.250000 0.021918 Zn\n0.213679 0.886781 0.308314 H\n0.286321 0.613219 0.308314 H\n0.713679 0.113219 0.191686 H\n0.786321 0.386781 0.191686 H\n0.786321 0.113219 0.691686 H\n0.713679 0.386781 0.691686 H\n0.286321 0.886781 0.808314 H\n0.213679 0.613219 0.808314 H\n0.110506 0.838361 0.368293 H\n0.389494 0.661639 0.368293 H\n0.610506 0.161639 0.131707 H\n0.889494 0.338361 0.131707 H\n0.889494 0.161639 0.631707 H\n0.610506 0.338361 0.631707 H\n0.389494 0.838361 0.868293 H\n0.110506 0.661639 0.868293 H\n0.398549 0.157968 0.374282 H\n0.101451 0.342032 0.374282 H\n0.898549 0.842032 0.125718 H\n0.601451 0.657968 0.125718 H\n0.601451 0.842032 0.625718 H\n0.898549 0.657968 0.625718 H\n0.101451 0.157968 0.874282 H\n0.398549 0.342032 0.874282 H\n0.365761 0.080746 0.310635 H\n0.134239 0.419254 0.310635 H\n0.865761 0.919254 0.189365 H\n0.634239 0.580746 0.189365 H\n0.634239 0.919254 0.689365 H\n0.865761 0.580746 0.689365 H\n0.134239 0.080746 0.810635 H\n0.365761 0.419254 0.810635 H\n0.295287 0.642326 0.578357 H\n0.204713 0.857674 0.578357 H\n0.795287 0.357674 0.921643 H\n0.704713 0.142326 0.921643 H\n0.704713 0.357674 0.421643 H\n0.795287 0.142326 0.421643 H\n0.204713 0.642326 0.078357 H\n0.295287 0.857674 0.078357 H\n0.245709 0.598015 0.560727 H\n0.254291 0.901985 0.560727 H\n0.745709 0.401985 0.939273 H\n0.754291 0.098015 0.939273 H\n0.754291 0.401985 0.439273 H\n0.745709 0.098015 0.439273 H\n0.254291 0.598015 0.060727 H\n0.245709 0.901985 0.060727 H\n0.120809 0.366469 0.699100 H\n0.379191 0.133531 0.699100 H\n0.620809 0.633531 0.800900 H\n0.879191 0.866469 0.800900 H\n0.879191 0.633531 0.300900 H\n0.620809 0.866469 0.300900 H\n0.379191 0.366469 0.199100 H\n0.120809 0.133531 0.199100 H\n0.256567 0.494171 0.684640 H\n0.243433 0.005829 0.684640 H\n0.756567 0.505829 0.815360 H\n0.743433 0.994171 0.815360 H\n0.743433 0.505829 0.315360 H\n0.756567 0.994171 0.315360 H\n0.243433 0.494171 0.184640 H\n0.256567 0.005829 0.184640 H\n0.157558 0.402991 0.616938 C\n0.342442 0.097009 0.616938 C\n0.657558 0.597009 0.883062 C\n0.842442 0.902991 0.883062 C\n0.842442 0.597009 0.383062 C\n0.657558 0.902991 0.383062 C\n0.342442 0.402991 0.116938 C\n0.157558 0.097009 0.116938 C\n0.246903 0.002500 0.378172 C\n0.253097 0.497500 0.378172 C\n0.746903 0.997500 0.121828 C\n0.753097 0.502500 0.121828 C\n0.753097 0.997500 0.621828 C\n0.746903 0.502500 0.621828 C\n0.253097 0.002500 0.878172 C\n0.246903 0.497500 0.878172 C\n0.041368 0.318899 0.577075 S\n0.458632 0.181101 0.577075 S\n0.541368 0.681101 0.922925 S\n0.958632 0.818899 0.922925 S\n0.958632 0.681101 0.422925 S\n0.541368 0.818899 0.422925 S\n0.458632 0.318899 0.077075 S\n0.041368 0.181101 0.077075 S\n0.107852 0.093638 0.467775 S\n0.392148 0.406362 0.467775 S\n0.607852 0.906362 0.032225 S\n0.892148 0.593638 0.032225 S\n0.892148 0.906362 0.532225 S\n0.607852 0.593638 0.532225 S\n0.392148 0.093638 0.967775 S\n0.107852 0.406362 0.967775 S\n0.177802 0.906323 0.348236 N\n0.322198 0.593677 0.348236 N\n0.677802 0.093677 0.151764 N\n0.822198 0.406323 0.151764 N\n0.822198 0.093677 0.651764 N\n0.677802 0.406323 0.651764 N\n0.322198 0.906323 0.848236 N\n0.177802 0.593677 0.848236 N\n0.338320 0.088891 0.351898 N\n0.161680 0.411109 0.351898 N\n0.838320 0.911109 0.148102 N\n0.661680 0.588891 0.148102 N\n0.661680 0.911109 0.648102 N\n0.838320 0.588891 0.648102 N\n0.161680 0.088891 0.851898 N\n0.338320 0.411109 0.851898 N\n0.261881 0.489576 0.434967 N\n0.238119 0.010424 0.434967 N\n0.761881 0.510424 0.065033 N\n0.738119 0.989576 0.065033 N\n0.738119 0.510424 0.565033 N\n0.761881 0.989576 0.565033 N\n0.238119 0.489576 0.934967 N\n0.261881 0.010424 0.934967 N\n0.181721 0.421832 0.669349 N\n0.318279 0.078168 0.669349 N\n0.681721 0.578168 0.830651 N\n0.818279 0.921832 0.830651 N\n0.818279 0.578168 0.330651 N\n0.681721 0.921832 0.330651 N\n0.318279 0.421832 0.169349 N\n0.181721 0.078168 0.169349 N\n0.064216 0.681528 0.219086 N\n0.435784 0.818472 0.219086 N\n0.564216 0.318472 0.280914 N\n0.935784 0.181528 0.280914 N\n0.935784 0.318472 0.780914 N\n0.564216 0.181528 0.780914 N\n0.435784 0.681528 0.719086 N\n0.064216 0.818472 0.719086 N\n0.157753 0.595096 0.239351 O\n0.342247 0.904904 0.239351 O\n0.657753 0.404904 0.260649 O\n0.842247 0.095096 0.260649 O\n0.842247 0.404904 0.760649 O\n0.657753 0.095096 0.760649 O\n0.342247 0.595096 0.739351 O\n0.157753 0.904904 0.739351 O\n0.062693 0.704875 0.167737 O\n0.437307 0.795125 0.167737 O\n0.562693 0.295125 0.332263 O\n0.937307 0.204875 0.332263 O\n0.937307 0.295125 0.832263 O\n0.562693 0.204875 0.832263 O\n0.437307 0.704875 0.667737 O\n0.062693 0.795125 0.667737 O\n0.974279 0.741459 0.252621 O\n0.525721 0.758541 0.252621 O\n0.474279 0.258541 0.247379 O\n0.025721 0.241459 0.247379 O\n0.025721 0.258541 0.747379 O\n0.474279 0.241459 0.747379 O\n0.525721 0.741459 0.752621 O\n0.974279 0.758541 0.752621 O\n",
"nsites": 164,
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"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.5601663736751026,
"density_atomic": 0.07799462543357205,
"volume": 2102.708989091545,
"volume_molar": 7.721225310747919,
"formula_full": "Zn4 H64 C16 S16 N40 O24",
"formula_reduced": "ZnH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -932.13451634,
"energy_per_atom": -5.6837470508536585,
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"energy_uncorrected": -901.20651634,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:01.532000Z",
"spacegroup": 56
},
{
"id": "mp-771006",
"created_at": "2022-09-04T14:40:26.864963Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.107872 -0.026997 5.177763\n8.927833 6.845036 0.204964\n-8.586822 6.388039 -0.275018\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.757490 0.154306 0.071054 Na\n0.757599 0.654120 0.570781 Na\n0.257576 0.382048 0.123433 Na\n0.257318 0.881969 0.623731 Na\n0.749775 0.620891 0.877262 Na\n0.748331 0.120883 0.377702 Na\n0.229328 0.164876 0.873791 Li\n0.230762 0.664723 0.373655 Li\n0.765092 0.839168 0.123766 Li\n0.762316 0.339839 0.624014 Li\n0.245763 0.855890 0.945084 Li\n0.244499 0.355640 0.444897 Li\n0.784597 0.052073 0.705549 Fe\n0.217770 0.445563 0.789795 Fe\n0.786025 0.551825 0.205765 Fe\n0.218182 0.945485 0.289857 Fe\n0.715072 0.330938 0.911388 P\n0.715392 0.830845 0.411163 P\n0.291781 0.668464 0.083003 P\n0.289774 0.168522 0.582971 P\n0.711827 0.402467 0.362847 C\n0.713083 0.902477 0.862817 C\n0.280349 0.594499 0.641450 C\n0.280322 0.094659 0.141567 C\n0.296809 0.167513 0.066947 O\n0.297011 0.667401 0.566980 O\n0.954803 0.414341 0.343702 O\n0.955971 0.913924 0.843273 O\n0.536797 0.460196 0.308093 O\n0.537935 0.960495 0.808361 O\n0.827494 0.195791 0.875879 O\n0.828169 0.695719 0.375750 O\n0.794330 0.387569 0.057418 O\n0.794578 0.887517 0.557167 O\n0.413502 0.328748 0.895549 O\n0.413867 0.828510 0.395337 O\n0.177648 0.599009 0.173746 O\n0.175983 0.098829 0.673597 O\n0.823452 0.404218 0.823265 O\n0.823640 0.904072 0.322988 O\n0.592512 0.670691 0.102746 O\n0.590490 0.170948 0.602889 O\n0.216329 0.607961 0.938437 O\n0.214210 0.108102 0.438394 O\n0.181424 0.804779 0.111885 O\n0.179289 0.304804 0.611906 O\n0.487076 0.547312 0.684677 O\n0.487219 0.048337 0.185550 O\n0.056649 0.565227 0.673734 O\n0.056715 0.064624 0.173122 O\n0.638601 0.835650 0.935662 O\n0.637481 0.335536 0.435607 O\n",
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"elements": [
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"density_atomic": 0.08677287191098108,
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"volume_molar": 6.940119218571006,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.34111777,
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"updated_at": "2021-11-28T01:34:57.121000Z",
"spacegroup": 1
},
{
"id": "mp-772507",
"created_at": "2022-09-04T14:40:26.822835Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.772614 0.000000 0.000000\n-0.178396 8.772490 0.000000\n-0.036243 -0.165021 10.182383\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.240480 0.917335 0.877224 Na\n0.501259 0.746165 0.623940 Na\n0.997835 0.746210 0.126374 Na\n0.501329 0.744433 0.124961 Na\n0.500814 0.253680 0.875327 Na\n0.499562 0.253803 0.375975 Na\n0.234725 0.915885 0.375320 Li\n0.024880 0.726539 0.612916 Li\n0.974909 0.273102 0.887806 Li\n0.983305 0.268317 0.383295 Li\n0.773798 0.087984 0.626552 Li\n0.763264 0.092373 0.127506 Li\n0.750371 0.638182 0.884424 Mn\n0.753845 0.641300 0.389769 Mn\n0.245486 0.353196 0.612165 Mn\n0.243833 0.357527 0.111431 Mn\n0.239159 0.584885 0.849857 P\n0.246469 0.591136 0.355122 P\n0.758863 0.405723 0.645238 P\n0.752173 0.403599 0.146117 P\n0.760881 0.955239 0.865738 C\n0.760573 0.955780 0.367062 C\n0.238817 0.043441 0.626717 C\n0.246286 0.059839 0.142960 C\n0.222557 0.898756 0.647461 O\n0.255334 0.914793 0.164928 O\n0.753781 0.916958 0.989193 O\n0.752226 0.915882 0.489401 O\n0.751582 0.850365 0.773827 O\n0.754286 0.851060 0.274022 O\n0.064922 0.681666 0.900038 O\n0.432611 0.672354 0.890183 O\n0.073700 0.695120 0.400179 O\n0.438912 0.678809 0.396276 O\n0.228362 0.573117 0.696498 O\n0.770831 0.570892 0.590454 O\n0.241797 0.572638 0.202402 O\n0.746801 0.564539 0.085177 O\n0.231815 0.420238 0.905010 O\n0.775171 0.419904 0.798323 O\n0.231164 0.429113 0.413808 O\n0.774897 0.424592 0.298441 O\n0.563233 0.320620 0.608202 O\n0.926628 0.303121 0.591893 O\n0.562404 0.307673 0.114253 O\n0.924794 0.306669 0.091944 O\n0.246049 0.139636 0.726041 O\n0.234042 0.154730 0.241362 O\n0.248570 0.094511 0.507358 O\n0.248930 0.112031 0.023818 O\n0.776618 0.097027 0.832052 O\n0.775065 0.097513 0.333662 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7977217896631306,
"density_atomic": 0.0859557054986656,
"volume": 604.9627502715019,
"volume_molar": 7.006097762868679,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.19769897,
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"updated_at": "2021-11-28T01:35:00.333000Z",
"spacegroup": 1
},
{
"id": "mp-752421",
"created_at": "2022-09-04T14:47:24.775173Z",
"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.233702 5.197093 6.743084\n-0.200244 -5.185955 6.732462\n8.838668 0.022768 0.021802\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.488120 0.263321 0.914753 Na\n0.987902 0.763566 0.914689 Na\n0.134362 0.874342 0.266042 Na\n0.634357 0.374606 0.266436 Na\n0.375264 0.117091 0.263925 Na\n0.874838 0.617063 0.264208 Na\n0.864039 0.127484 0.728765 Na\n0.363648 0.628323 0.728413 Na\n0.621392 0.884058 0.731041 Na\n0.121957 0.384572 0.731099 Na\n0.512895 0.738426 0.106395 Li\n0.012796 0.236964 0.106041 Li\n0.763196 0.986504 0.343552 Co\n0.262768 0.486333 0.343830 Co\n0.737137 0.518881 0.648061 Co\n0.236608 0.020517 0.645820 Co\n0.484841 0.764551 0.410182 P\n0.984343 0.265045 0.410352 P\n0.513126 0.237194 0.582828 P\n0.012933 0.737405 0.582612 P\n0.731017 0.018726 0.059045 C\n0.231387 0.518309 0.058988 C\n0.272208 0.977653 0.948937 C\n0.772228 0.477844 0.949906 C\n0.320977 0.930341 0.081808 O\n0.820798 0.429812 0.082594 O\n0.844506 0.905451 0.116248 O\n0.344079 0.404316 0.116174 O\n0.631987 0.119353 0.154104 O\n0.132648 0.619306 0.154021 O\n0.444840 0.303518 0.430412 O\n0.945114 0.803056 0.429906 O\n0.335484 0.912526 0.444111 O\n0.835962 0.413922 0.443173 O\n0.661518 0.086662 0.550977 O\n0.162048 0.587336 0.551153 O\n0.553582 0.696938 0.562519 O\n0.051776 0.197710 0.563412 O\n0.348334 0.895997 0.828748 O\n0.848285 0.396260 0.829611 O\n0.150447 0.102704 0.931560 O\n0.651135 0.603535 0.932499 O\n0.716707 0.031282 0.914831 O\n0.217367 0.531372 0.914751 O\n0.431745 0.635383 0.309295 O\n0.931495 0.135515 0.309614 O\n0.613419 0.819176 0.308680 O\n0.114132 0.318150 0.309067 O\n0.382066 0.183035 0.682706 O\n0.882517 0.681903 0.682169 O\n0.567899 0.367733 0.680159 O\n0.065771 0.868924 0.679778 O\n",
"nsites": 52,
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"elements": [
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"Co",
"P",
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],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.952838937560409,
"density_atomic": 0.08410562280052943,
"volume": 618.2701972652495,
"volume_molar": 7.1602118377775,
"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -358.99870324,
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"spacegroup": 6
},
{
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}