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{
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{
"id": "mp-706411",
"created_at": "2022-09-04T14:47:34.473980Z",
"structure_string": "Fe16 Sn4 C64 O64\n1.0\n19.343706 0.000000 0.000000\n0.000000 10.992767 0.000000\n0.000000 10.771213 11.936133\nFe Sn C O\n16 4 64 64\ndirect\n0.846883 0.910813 0.638320 Fe\n0.602762 0.232508 0.232591 Fe\n0.346883 0.089187 0.861680 Fe\n0.153117 0.089187 0.361680 Fe\n0.022418 0.055357 0.770230 Fe\n0.977582 0.944643 0.229770 Fe\n0.163147 0.304965 0.117116 Fe\n0.836853 0.695035 0.882884 Fe\n0.897238 0.232508 0.732591 Fe\n0.397238 0.767492 0.767409 Fe\n0.336853 0.304965 0.617116 Fe\n0.522418 0.944643 0.729770 Fe\n0.653117 0.910813 0.138320 Fe\n0.477582 0.055357 0.270230 Fe\n0.102762 0.767492 0.267409 Fe\n0.663147 0.695035 0.382884 Fe\n0.100584 0.021076 0.248702 Sn\n0.899416 0.978924 0.751298 Sn\n0.399416 0.021076 0.748702 Sn\n0.600584 0.978924 0.251298 Sn\n0.032640 0.162544 0.623628 C\n0.936586 0.861624 0.640058 C\n0.235293 0.190701 0.128047 C\n0.940148 0.375294 0.735774 C\n0.764707 0.809299 0.871953 C\n0.309533 0.708054 0.799774 C\n0.140859 0.372983 0.983811 C\n0.419294 0.188886 0.265427 C\n0.083948 0.392296 0.117372 C\n0.125184 0.913214 0.120246 C\n0.497676 0.929534 0.416890 C\n0.428751 0.890396 0.304521 C\n0.352041 0.915345 0.007494 C\n0.997676 0.070466 0.083110 C\n0.374816 0.913214 0.620246 C\n0.190467 0.708054 0.299774 C\n0.563414 0.861624 0.140058 C\n0.731859 0.999033 0.137974 C\n0.584565 0.354432 0.085319 C\n0.467360 0.162544 0.123628 C\n0.071249 0.890396 0.804521 C\n0.809154 0.753325 0.646201 C\n0.647959 0.084655 0.992506 C\n0.080706 0.188886 0.765427 C\n0.690846 0.753325 0.146201 C\n0.690467 0.291946 0.200226 C\n0.532640 0.837456 0.876372 C\n0.625184 0.086786 0.379754 C\n0.283203 0.458958 0.594202 C\n0.919294 0.811114 0.234573 C\n0.002324 0.929534 0.916890 C\n0.768141 0.999033 0.637974 C\n0.309154 0.246675 0.853799 C\n0.916052 0.607704 0.882628 C\n0.084565 0.645568 0.414681 C\n0.231859 0.000967 0.362026 C\n0.436586 0.138376 0.859942 C\n0.147959 0.915345 0.507494 C\n0.783203 0.541042 0.905798 C\n0.190846 0.246675 0.353799 C\n0.967360 0.837456 0.376372 C\n0.440148 0.624706 0.764226 C\n0.059852 0.624706 0.264226 C\n0.502324 0.070466 0.583110 C\n0.359141 0.372983 0.483811 C\n0.559852 0.375294 0.235774 C\n0.415435 0.645568 0.914681 C\n0.264707 0.190701 0.628047 C\n0.216797 0.458958 0.094202 C\n0.874816 0.086786 0.879754 C\n0.416052 0.392296 0.617372 C\n0.859141 0.627017 0.016189 C\n0.063414 0.138376 0.359942 C\n0.583948 0.607704 0.382628 C\n0.915435 0.354432 0.585319 C\n0.268141 0.000967 0.862026 C\n0.809533 0.291946 0.700226 C\n0.640859 0.627017 0.516189 C\n0.580706 0.811114 0.734573 C\n0.716797 0.541042 0.405798 C\n0.735293 0.809299 0.371953 C\n0.852041 0.084655 0.492506 C\n0.571249 0.109604 0.695479 C\n0.928751 0.109604 0.195479 C\n0.423513 0.558391 0.010838 O\n0.576487 0.441609 0.989162 O\n0.872699 0.579911 0.103847 O\n0.120366 0.270365 0.762726 O\n0.252610 0.664548 0.823421 O\n0.286233 0.346949 0.850919 O\n0.454329 0.222427 0.032609 O\n0.535244 0.471227 0.235733 O\n0.954329 0.777573 0.467391 O\n0.964756 0.471227 0.735733 O\n0.247390 0.664548 0.323421 O\n0.248813 0.558578 0.579462 O\n0.035244 0.528773 0.264267 O\n0.251187 0.558578 0.079462 O\n0.217127 0.125959 0.628029 O\n0.464756 0.528773 0.764267 O\n0.646840 0.198553 0.897527 O\n0.506243 0.835852 0.134263 O\n0.533093 0.543810 0.391458 O\n0.751187 0.441422 0.420538 O\n0.353160 0.801447 0.102473 O\n0.006243 0.164148 0.365737 O\n0.282873 0.125959 0.128029 O\n0.966907 0.543810 0.891458 O\n0.146840 0.801447 0.602473 O\n0.645396 0.002848 0.471195 O\n0.045671 0.222427 0.532609 O\n0.127301 0.420089 0.896153 O\n0.217096 0.935322 0.873829 O\n0.896876 0.219310 0.170313 O\n0.505846 0.842084 0.513046 O\n0.005846 0.157916 0.986954 O\n0.379634 0.270365 0.262726 O\n0.717096 0.064678 0.626171 O\n0.354604 0.997152 0.528805 O\n0.786233 0.653051 0.649081 O\n0.879634 0.729635 0.237274 O\n0.213767 0.346949 0.350919 O\n0.033093 0.456190 0.108542 O\n0.545671 0.777573 0.967391 O\n0.603124 0.219310 0.670313 O\n0.994154 0.842084 0.013046 O\n0.627301 0.579911 0.603847 O\n0.853160 0.198553 0.397527 O\n0.466907 0.456190 0.608542 O\n0.282904 0.935322 0.373829 O\n0.747390 0.335452 0.176579 O\n0.494154 0.157916 0.486954 O\n0.782904 0.064678 0.126171 O\n0.103124 0.780690 0.829687 O\n0.493757 0.164148 0.865737 O\n0.782873 0.874041 0.371971 O\n0.854604 0.002848 0.971195 O\n0.620366 0.729635 0.737274 O\n0.752610 0.335452 0.676579 O\n0.923513 0.441609 0.489162 O\n0.396876 0.780690 0.329687 O\n0.076487 0.558391 0.510838 O\n0.748813 0.441422 0.920538 O\n0.993757 0.835852 0.634263 O\n0.713767 0.653051 0.149081 O\n0.145396 0.997152 0.028805 O\n0.372699 0.420089 0.396153 O\n0.717127 0.874041 0.871971 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-O-Sn",
"density": 2.0680646804794462,
"density_atomic": 0.05831111694106223,
"volume": 2538.1095023371017,
"volume_molar": 10.327603167140252,
"formula_full": "Fe16 Sn4 C64 O64",
"formula_reduced": "Fe4Sn(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1148.07355999,
"energy_per_atom": -7.757253783716216,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1068.00955999,
"band_gap": 4.577999999999999,
"is_gap_direct": false,
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"total_magnetization": 0.1225384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.197000Z",
"spacegroup": 14
},
{
"id": "mp-1076768",
"created_at": "2022-09-04T14:39:13.612513Z",
"structure_string": "K20 Na12 Nb32 O80\n1.0\n-0.022624 0.007411 11.556888\n11.657767 -0.022012 -0.022480\n-5.847624 15.733900 -5.758335\nK Na Nb O\n20 12 32 80\ndirect\n0.304428 0.061363 0.118146 K\n0.305815 0.562745 0.110426 K\n0.799383 0.060731 0.106100 K\n0.811118 0.562075 0.119553 K\n0.813655 0.570199 0.621510 K\n0.203637 0.933707 0.389738 K\n0.193385 0.930211 0.879002 K\n0.695474 0.442599 0.386848 K\n0.686363 0.427496 0.882222 K\n0.693777 0.933836 0.381560 K\n0.689755 0.918796 0.874710 K\n0.046800 0.293080 0.109198 K\n0.063415 0.795788 0.114098 K\n0.555444 0.307353 0.116806 K\n0.561519 0.803897 0.120236 K\n0.440023 0.194603 0.383165 K\n0.453084 0.708567 0.395123 K\n0.446936 0.704364 0.889796 K\n0.948239 0.694469 0.383101 K\n0.939328 0.694634 0.878312 K\n0.297528 0.078152 0.604253 Na\n0.303352 0.570735 0.603329 Na\n0.802823 0.067026 0.598516 Na\n0.202727 0.440513 0.405530 Na\n0.197900 0.427435 0.895670 Na\n0.048433 0.278746 0.604892 Na\n0.059532 0.792751 0.608257 Na\n0.551940 0.287519 0.602275 Na\n0.556996 0.790356 0.610116 Na\n0.442657 0.213483 0.896637 Na\n0.957031 0.219285 0.405774 Na\n0.947233 0.214738 0.897650 Na\n0.998580 0.995600 0.996406 Nb\n0.005251 0.000562 0.501367 Nb\n0.999906 0.497160 0.998387 Nb\n0.008391 0.502878 0.504396 Nb\n0.501391 0.997875 0.998369 Nb\n0.508544 0.004179 0.507369 Nb\n0.498715 0.499083 0.997814 Nb\n0.506966 0.502466 0.503789 Nb\n0.248811 0.247238 0.998775 Nb\n0.255704 0.253666 0.502978 Nb\n0.250788 0.748139 0.997757 Nb\n0.258698 0.752667 0.504742 Nb\n0.746413 0.244791 0.995228 Nb\n0.756525 0.250159 0.501061 Nb\n0.752207 0.746371 0.999869 Nb\n0.758732 0.752808 0.504588 Nb\n0.098040 0.086753 0.252399 Nb\n0.084599 0.086822 0.746199 Nb\n0.147315 0.578306 0.253642 Nb\n0.137853 0.566039 0.747885 Nb\n0.626471 0.106976 0.250257 Nb\n0.582125 0.082114 0.745535 Nb\n0.605038 0.605915 0.251603 Nb\n0.590843 0.569583 0.744838 Nb\n0.343461 0.414858 0.253929 Nb\n0.340783 0.423746 0.746161 Nb\n0.372043 0.890722 0.251893 Nb\n0.371084 0.928319 0.744714 Nb\n0.869135 0.398410 0.251416 Nb\n0.863228 0.391213 0.746455 Nb\n0.897694 0.931030 0.253559 Nb\n0.875072 0.935644 0.746901 Nb\n0.125693 0.125920 0.499928 O\n0.119775 0.119782 0.994980 O\n0.132300 0.623896 0.500288 O\n0.121587 0.613684 0.987517 O\n0.630186 0.127260 0.502157 O\n0.616185 0.120314 0.989034 O\n0.632665 0.631154 0.506690 O\n0.627231 0.622974 0.000855 O\n0.122915 0.367545 0.996053 O\n0.134500 0.380526 0.508919 O\n0.124007 0.871001 0.997342 O\n0.139073 0.880684 0.514191 O\n0.620073 0.370025 0.996857 O\n0.634016 0.379821 0.511692 O\n0.625857 0.875532 0.001142 O\n0.640881 0.887674 0.519357 O\n0.377693 0.127740 0.502259 O\n0.369503 0.124203 0.992118 O\n0.380159 0.622626 0.501868 O\n0.371622 0.620248 0.992804 O\n0.876507 0.121208 0.490720 O\n0.868416 0.117553 0.987740 O\n0.884322 0.626538 0.502259 O\n0.877418 0.618007 0.996853 O\n0.370316 0.371286 0.994946 O\n0.380514 0.379073 0.508020 O\n0.375312 0.876721 0.000071 O\n0.389174 0.883247 0.516538 O\n0.873491 0.370124 0.999338 O\n0.889894 0.378999 0.513335 O\n0.873103 0.869258 0.994678 O\n0.884852 0.879635 0.507215 O\n0.055593 0.063263 0.131334 O\n0.059511 0.089766 0.633939 O\n0.079162 0.562337 0.132410 O\n0.091639 0.592286 0.642341 O\n0.563170 0.073955 0.126325 O\n0.566243 0.105402 0.641433 O\n0.557246 0.562292 0.127255 O\n0.570770 0.583824 0.637108 O\n0.442031 0.430701 0.371212 O\n0.429904 0.431400 0.859931 O\n0.443249 0.932321 0.378232 O\n0.434657 0.917425 0.854464 O\n0.940507 0.420591 0.373323 O\n0.929798 0.405343 0.863818 O\n0.949534 0.917020 0.365195 O\n0.936516 0.916490 0.854639 O\n0.309641 0.315432 0.133139 O\n0.316773 0.303706 0.635582 O\n0.312345 0.807989 0.126099 O\n0.338643 0.794764 0.641648 O\n0.811552 0.302493 0.127860 O\n0.834682 0.281554 0.633789 O\n0.833422 0.814988 0.137098 O\n0.850986 0.805960 0.644809 O\n0.185318 0.193794 0.371270 O\n0.175304 0.187692 0.860408 O\n0.199030 0.690642 0.372643 O\n0.194379 0.690142 0.856738 O\n0.688694 0.202117 0.373215 O\n0.673024 0.184427 0.859043 O\n0.686075 0.692696 0.377489 O\n0.676006 0.670910 0.862489 O\n0.483533 0.017914 0.250545 O\n0.409331 0.098133 0.746842 O\n0.453126 0.547596 0.253088 O\n0.417974 0.571942 0.736440 O\n0.933822 0.106627 0.264920 O\n0.911494 0.105110 0.747433 O\n0.983210 0.518018 0.250522 O\n0.969057 0.519832 0.748394 O\n0.182131 0.412337 0.265720 O\n0.167814 0.394713 0.747861 O\n0.227842 0.975705 0.253110 O\n0.196525 0.955473 0.734941 O\n0.741422 0.501377 0.253407 O\n0.698647 0.436197 0.735079 O\n0.732441 0.982477 0.250268 O\n0.698852 0.955225 0.734562 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Na",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O",
"density": 4.162183789410718,
"density_atomic": 0.0679633458674727,
"volume": 2118.7891526234953,
"volume_molar": 8.860865637402647,
"formula_full": "K20 Na12 Nb32 O80",
"formula_reduced": "K5Na3Nb8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1122.42666825,
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"energy_uncorrected": -1067.46666825,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:40.927000Z",
"spacegroup": 1
},
{
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{
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{
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"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
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{
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"elements": [
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"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
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"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
"id": "mp-773117",
"created_at": "2022-09-04T14:44:50.830766Z",
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},
{
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"elements": [
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],
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"density_atomic": 0.06218827941332833,
"volume": 2894.436085032158,
"volume_molar": 9.683723069381658,
"formula_full": "Na12 Sn6 S36 O126",
"formula_reduced": "Na2Sn(S2O7)3",
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"energy": -1149.4796100899998,
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"updated_at": "2021-11-28T01:35:40.492000Z",
"spacegroup": 147
},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
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O\n0.658399 0.811760 0.506686 O\n0.807706 0.805121 0.870206 O\n0.483033 0.694879 0.629794 O\n0.192294 0.194879 0.129794 O\n0.516967 0.305121 0.370206 O\n0.111730 0.398048 0.708077 O\n0.217856 0.101952 0.791923 O\n0.888270 0.601952 0.291923 O\n0.782144 0.898048 0.208077 O\n0.217811 0.295984 0.846819 O\n0.360614 0.204016 0.653181 O\n0.782189 0.704016 0.153181 O\n0.639386 0.795984 0.346819 O\n0.520850 0.258269 0.839775 O\n0.618894 0.241731 0.660225 O\n0.479150 0.741731 0.160225 O\n0.381106 0.758269 0.339775 O\n",
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"elements": [
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"formula_full": "Sn4 H72 W12 C16 N24 O48",
"formula_reduced": "SnH18W3C4(NO2)6",
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"energy": -1157.79853316,
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"updated_at": "2021-11-28T01:36:39.057000Z",
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},
{
"id": "mp-652092",
"created_at": "2022-09-04T14:42:54.021821Z",
"structure_string": "Fe16 Pb4 C64 O64\n1.0\n19.988460 0.000000 0.000000\n0.000000 11.054337 0.000000\n0.000000 0.150157 12.056109\nFe Pb C O\n16 4 64 64\ndirect\n0.349960 0.461803 0.139776 Fe\n0.339129 0.433127 0.379539 Fe\n0.839129 0.566873 0.120461 Fe\n0.395753 0.034608 0.229529 Fe\n0.650040 0.538197 0.860224 Fe\n0.660871 0.566873 0.620461 Fe\n0.150040 0.461803 0.639776 Fe\n0.104247 0.034608 0.729529 Fe\n0.604247 0.965392 0.770471 Fe\n0.160871 0.433127 0.879539 Fe\n0.977836 0.171683 0.770445 Fe\n0.522164 0.171683 0.270445 Fe\n0.022164 0.828317 0.229555 Fe\n0.477836 0.828317 0.729555 Fe\n0.849960 0.538197 0.360224 Fe\n0.895753 0.965392 0.270471 Fe\n0.400974 0.272606 0.250128 Pb\n0.900974 0.727394 0.249872 Pb\n0.099026 0.272606 0.750128 Pb\n0.599026 0.727394 0.749872 Pb\n0.125336 0.033601 0.875448 C\n0.189173 0.607269 0.646277 C\n0.288244 0.564626 0.401705 C\n0.310827 0.607269 0.146277 C\n0.062146 0.891576 0.735560 C\n0.935720 0.486632 0.357494 C\n0.189880 0.006911 0.697559 C\n0.917277 0.485014 0.120573 C\n0.640072 0.566342 0.003374 C\n0.771277 0.675294 0.129483 C\n0.359928 0.433658 0.996626 C\n0.562146 0.108424 0.764440 C\n0.497377 0.847879 0.583798 C\n0.631364 0.630459 0.493397 C\n0.211756 0.564626 0.901705 C\n0.728723 0.675294 0.629483 C\n0.997377 0.152121 0.916202 C\n0.532648 0.207874 0.124864 C\n0.967352 0.207874 0.624864 C\n0.502623 0.152121 0.416202 C\n0.427750 0.702353 0.695420 C\n0.131364 0.369541 0.006603 C\n0.874664 0.966399 0.124552 C\n0.271277 0.324706 0.370517 C\n0.002623 0.847879 0.083798 C\n0.437854 0.891576 0.235560 C\n0.572250 0.297647 0.304580 C\n0.868636 0.630459 0.993397 C\n0.086426 0.061674 0.583953 C\n0.435720 0.513368 0.142506 C\n0.810120 0.993089 0.302441 C\n0.577907 0.043964 0.265879 C\n0.625336 0.966399 0.624552 C\n0.072250 0.702353 0.195420 C\n0.788244 0.435374 0.098295 C\n0.467352 0.792126 0.875136 C\n0.922093 0.043964 0.765879 C\n0.927750 0.297647 0.804580 C\n0.082723 0.514986 0.879427 C\n0.913574 0.938326 0.416047 C\n0.310120 0.006911 0.197559 C\n0.689173 0.392731 0.853723 C\n0.228723 0.324706 0.870517 C\n0.422093 0.956036 0.734121 C\n0.937854 0.108424 0.264440 C\n0.222962 0.366302 0.643046 C\n0.277038 0.366302 0.143046 C\n0.368636 0.369541 0.506603 C\n0.722962 0.633698 0.856954 C\n0.417277 0.514986 0.379427 C\n0.689880 0.993089 0.802441 C\n0.374664 0.033601 0.375448 C\n0.564280 0.486632 0.857494 C\n0.810827 0.392731 0.353723 C\n0.032648 0.792126 0.375136 C\n0.077907 0.956036 0.234121 C\n0.413574 0.061674 0.083953 C\n0.777038 0.633698 0.356954 C\n0.711756 0.435374 0.598295 C\n0.140072 0.433658 0.496626 C\n0.582723 0.485014 0.620573 C\n0.064280 0.513368 0.642506 C\n0.859928 0.566342 0.503374 C\n0.586426 0.938326 0.916047 C\n0.536782 0.202744 0.760153 O\n0.468452 0.562957 0.391569 O\n0.968452 0.437043 0.108431 O\n0.365809 0.418873 0.901922 O\n0.463218 0.797256 0.239847 O\n0.270655 0.251922 0.870004 O\n0.892250 0.668537 0.912282 O\n0.785923 0.297737 0.352877 O\n0.714077 0.297737 0.852877 O\n0.243759 0.650865 0.915866 O\n0.245566 0.987145 0.677261 O\n0.767035 0.702065 0.862434 O\n0.504402 0.854711 0.488219 O\n0.642420 0.972441 0.532379 O\n0.745566 0.012855 0.822739 O\n0.921367 0.925750 0.511048 O\n0.392250 0.331463 0.587718 O\n0.232965 0.297935 0.137566 O\n0.267035 0.297935 0.637566 O\n0.615871 0.965052 0.262736 O\n0.634191 0.581127 0.098078 O\n0.106657 0.621946 0.171487 O\n0.606657 0.378054 0.328513 O\n0.384129 0.034948 0.737264 O\n0.229345 0.251922 0.370004 O\n0.454892 0.764850 0.966275 O\n0.995598 0.854711 0.988219 O\n0.531548 0.437043 0.608431 O\n0.508968 0.455118 0.864205 O\n0.756241 0.349135 0.084134 O\n0.857580 0.972441 0.032379 O\n0.884129 0.965052 0.762736 O\n0.770655 0.748078 0.629996 O\n0.607750 0.668537 0.412282 O\n0.491032 0.544882 0.135795 O\n0.031548 0.562957 0.891569 O\n0.045108 0.764850 0.466275 O\n0.036782 0.797256 0.739847 O\n0.893343 0.378054 0.828513 O\n0.393343 0.621946 0.671487 O\n0.865809 0.581127 0.598078 O\n0.963218 0.202744 0.260153 O\n0.004402 0.145289 0.011781 O\n0.254434 0.987145 0.177261 O\n0.495598 0.145289 0.511781 O\n0.421367 0.074250 0.988952 O\n0.115871 0.034948 0.237264 O\n0.743759 0.349135 0.584134 O\n0.008968 0.544882 0.635795 O\n0.285923 0.702263 0.147123 O\n0.078633 0.074250 0.488952 O\n0.142420 0.027559 0.967621 O\n0.134191 0.418873 0.401922 O\n0.732965 0.702065 0.362434 O\n0.545108 0.235150 0.033725 O\n0.754434 0.012855 0.322739 O\n0.256241 0.650865 0.415866 O\n0.729345 0.748078 0.129996 O\n0.578633 0.925750 0.011048 O\n0.214077 0.702263 0.647123 O\n0.107750 0.331463 0.087718 O\n0.991032 0.455118 0.364205 O\n0.954892 0.235150 0.533725 O\n0.357580 0.027559 0.467621 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Pb",
"C",
"O"
],
"chemical_system": "C-Fe-O-Pb",
"density": 2.191043873073155,
"density_atomic": 0.055557476842231224,
"volume": 2663.907873647349,
"volume_molar": 10.839478504578803,
"formula_full": "Fe16 Pb4 C64 O64",
"formula_reduced": "Fe4Pb(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1142.93992912,
"energy_per_atom": -7.722567088648648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.87592912,
"band_gap": 2.1198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.613000Z",
"spacegroup": 14
}
]
}