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{
"id": "mp-600072",
"created_at": "2022-09-04T14:46:54.097160Z",
"structure_string": "Si48 O96\n1.0\n18.581735 0.000000 0.000000\n0.000000 18.581735 0.000000\n0.000000 0.000000 9.391740\nSi O\n48 96\ndirect\n0.304706 0.315746 0.337261 Si\n0.815746 0.195294 0.337261 Si\n0.184254 0.804706 0.337261 Si\n0.195294 0.815746 0.662739 Si\n0.804706 0.184254 0.662739 Si\n0.695294 0.684254 0.337261 Si\n0.315746 0.304706 0.662739 Si\n0.684254 0.695294 0.662739 Si\n0.195294 0.184254 0.662739 Si\n0.684254 0.304706 0.662739 Si\n0.315746 0.695294 0.662739 Si\n0.304706 0.684254 0.337261 Si\n0.695294 0.315746 0.337261 Si\n0.804706 0.815746 0.662739 Si\n0.184254 0.195294 0.337261 Si\n0.815746 0.804706 0.337261 Si\n0.415762 0.203279 0.839452 Si\n0.703279 0.084238 0.839452 Si\n0.296721 0.915762 0.839452 Si\n0.084238 0.703279 0.160548 Si\n0.915762 0.296721 0.160548 Si\n0.584238 0.796721 0.839452 Si\n0.203279 0.415762 0.160548 Si\n0.796721 0.584238 0.160548 Si\n0.084238 0.296721 0.160548 Si\n0.796721 0.415762 0.160548 Si\n0.203279 0.584238 0.160548 Si\n0.415762 0.796721 0.839452 Si\n0.584238 0.203279 0.839452 Si\n0.915762 0.703279 0.160548 Si\n0.296721 0.084238 0.839452 Si\n0.703279 0.915762 0.839452 Si\n0.584106 0.314600 0.087283 Si\n0.814600 0.915894 0.087283 Si\n0.185400 0.084106 0.087283 Si\n0.915894 0.814600 0.912717 Si\n0.084106 0.185400 0.912717 Si\n0.415894 0.685400 0.087283 Si\n0.314600 0.584106 0.912717 Si\n0.685400 0.415894 0.912717 Si\n0.915894 0.185400 0.912717 Si\n0.685400 0.584106 0.912717 Si\n0.314600 0.415894 0.912717 Si\n0.584106 0.685400 0.087283 Si\n0.415894 0.314600 0.087283 Si\n0.084106 0.814600 0.912717 Si\n0.185400 0.915894 0.087283 Si\n0.814600 0.084106 0.087283 Si\n0.382326 0.382326 0.000000 O\n0.882326 0.117674 0.000000 O\n0.117674 0.882326 0.000000 O\n0.617674 0.617674 0.000000 O\n0.117674 0.117674 0.000000 O\n0.617674 0.382326 0.000000 O\n0.382326 0.617674 0.000000 O\n0.882326 0.882326 0.000000 O\n0.500000 0.330846 0.116980 O\n0.830846 0.000000 0.116980 O\n0.169154 0.000000 0.116980 O\n0.000000 0.830846 0.883020 O\n0.000000 0.169154 0.883020 O\n0.500000 0.669154 0.116980 O\n0.330846 0.500000 0.883020 O\n0.669154 0.500000 0.883020 O\n0.627065 0.127065 0.838670 O\n0.627065 0.872935 0.838670 O\n0.372935 0.127065 0.838670 O\n0.872935 0.627065 0.161330 O\n0.127065 0.372935 0.161330 O\n0.372935 0.872935 0.838670 O\n0.127065 0.627065 0.161330 O\n0.872935 0.372935 0.161330 O\n0.593591 0.240350 0.996171 O\n0.740350 0.906409 0.996171 O\n0.259650 0.093591 0.996171 O\n0.906409 0.740350 0.003829 O\n0.093591 0.259650 0.003829 O\n0.406409 0.759650 0.996171 O\n0.240350 0.593591 0.003829 O\n0.759650 0.406409 0.003829 O\n0.906409 0.259650 0.003829 O\n0.759650 0.593591 0.003829 O\n0.240350 0.406409 0.003829 O\n0.593591 0.759650 0.996171 O\n0.406409 0.240350 0.996171 O\n0.093591 0.740350 0.003829 O\n0.259650 0.906409 0.996171 O\n0.740350 0.093591 0.996171 O\n0.500000 0.187849 0.805282 O\n0.687849 0.000000 0.805282 O\n0.312151 0.000000 0.805282 O\n0.000000 0.687849 0.194718 O\n0.000000 0.312151 0.194718 O\n0.500000 0.812151 0.805282 O\n0.187849 0.500000 0.194718 O\n0.812151 0.500000 0.194718 O\n0.169634 0.169634 0.500000 O\n0.669634 0.330366 0.500000 O\n0.330366 0.669634 0.500000 O\n0.830366 0.830366 0.500000 O\n0.330366 0.330366 0.500000 O\n0.830366 0.169634 0.500000 O\n0.169634 0.830366 0.500000 O\n0.669634 0.669634 0.500000 O\n0.115996 0.243224 0.283380 O\n0.743224 0.384004 0.283380 O\n0.256776 0.615996 0.283380 O\n0.384004 0.743224 0.716620 O\n0.615996 0.256776 0.716620 O\n0.884004 0.756776 0.283380 O\n0.243224 0.115996 0.716620 O\n0.756776 0.884004 0.716620 O\n0.384004 0.256776 0.716620 O\n0.756776 0.115996 0.716620 O\n0.243224 0.884004 0.716620 O\n0.115996 0.756776 0.283380 O\n0.884004 0.243224 0.283380 O\n0.615996 0.743224 0.716620 O\n0.256776 0.384004 0.283380 O\n0.743224 0.615996 0.283380 O\n0.194498 0.124432 0.239107 O\n0.624432 0.305502 0.239107 O\n0.375568 0.694498 0.239107 O\n0.305502 0.624432 0.760893 O\n0.694498 0.375568 0.760893 O\n0.805502 0.875568 0.239107 O\n0.124432 0.194498 0.760893 O\n0.875568 0.805502 0.760893 O\n0.305502 0.375568 0.760893 O\n0.875568 0.194498 0.760893 O\n0.124432 0.805502 0.760893 O\n0.194498 0.875568 0.239107 O\n0.805502 0.124432 0.239107 O\n0.694498 0.624432 0.760893 O\n0.375568 0.305502 0.239107 O\n0.624432 0.694498 0.239107 O\n0.258129 0.241871 0.328412 O\n0.741871 0.241871 0.328412 O\n0.258129 0.758129 0.328412 O\n0.241871 0.741871 0.671588 O\n0.758129 0.258129 0.671588 O\n0.741871 0.758129 0.328412 O\n0.241871 0.258129 0.671588 O\n0.758129 0.741871 0.671588 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.4768376489342254,
"density_atomic": 0.044406230269585484,
"volume": 3242.788210703574,
"volume_molar": 13.561477124809347,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1203.88355409,
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"energy_above_hull": null,
"is_stable": null,
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"band_gap": 5.6478,
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"total_magnetization": 0.0003243,
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"updated_at": "2021-11-28T01:37:39.238000Z",
"spacegroup": 129
},
{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
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"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
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"total_magnetization": 0.0028995,
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"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:43:50.224205Z",
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"updated_at": "2021-11-28T01:36:20.395000Z",
"spacegroup": 148
},
{
"id": "mp-600060",
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"elements": [
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"updated_at": "2021-11-28T01:35:15.929000Z",
"spacegroup": 44
},
{
"id": "mp-644923",
"created_at": "2022-09-04T14:43:39.729896Z",
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],
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{
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{
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{
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"id": "mp-1229190",
"created_at": "2022-09-04T14:42:17.379344Z",
"structure_string": "Ba1 Ca3 Zr16 P24 O96\n1.0\n8.935662 0.000000 0.000000\n-4.467665 15.036518 0.000000\n0.000074 -3.522714 15.913688\nBa Ca Zr P O\n1 3 16 24 96\ndirect\n0.500000 0.500000 0.000000 Ba\n0.749958 0.999819 0.749839 Ca\n0.000000 0.500000 0.500000 Ca\n0.250042 0.000181 0.250161 Ca\n0.462104 0.424240 0.189493 Zr\n0.712671 0.926619 0.936436 Zr\n0.212573 0.925350 0.436607 Zr\n0.963238 0.424863 0.684805 Zr\n0.787427 0.074650 0.563393 Zr\n0.036762 0.575137 0.315195 Zr\n0.537896 0.575760 0.810507 Zr\n0.287329 0.073381 0.063564 Zr\n0.589930 0.679901 0.550374 Zr\n0.840070 0.179934 0.300398 Zr\n0.339575 0.179468 0.800275 Zr\n0.090075 0.679969 0.050794 Zr\n0.660425 0.820532 0.199725 Zr\n0.909925 0.320031 0.949206 Zr\n0.410070 0.320099 0.449626 Zr\n0.159930 0.820066 0.699602 Zr\n0.250741 0.727214 0.492760 P\n0.500589 0.226323 0.242924 P\n0.000669 0.227083 0.742516 P\n0.753544 0.729460 0.991422 P\n0.659398 0.515605 0.387652 P\n0.909053 0.015509 0.136746 P\n0.409076 0.015450 0.636812 P\n0.156176 0.516390 0.884838 P\n0.900815 0.878422 0.568315 P\n0.149852 0.378261 0.318903 P\n0.651799 0.377486 0.815312 P\n0.400974 0.878238 0.068285 P\n0.999331 0.772917 0.257484 P\n0.246456 0.270540 0.008578 P\n0.749259 0.272786 0.507240 P\n0.499411 0.773677 0.757076 P\n0.590924 0.984550 0.363188 P\n0.843824 0.483610 0.115162 P\n0.340602 0.484395 0.612348 P\n0.090947 0.984491 0.863254 P\n0.348201 0.622514 0.184688 P\n0.599026 0.121762 0.931715 P\n0.099185 0.121578 0.431685 P\n0.850148 0.621739 0.681097 P\n0.003903 0.131532 0.357622 O\n0.255820 0.630285 0.107919 O\n0.754095 0.631795 0.607284 O\n0.503690 0.131745 0.857687 O\n0.816278 0.257187 0.420411 O\n0.066311 0.757085 0.170503 O\n0.566387 0.757641 0.670210 O\n0.317171 0.258955 0.922159 O\n0.658871 0.069174 0.326390 O\n0.905593 0.568065 0.076758 O\n0.408903 0.569353 0.576048 O\n0.159073 0.069340 0.826611 O\n0.245905 0.368205 0.392716 O\n0.496310 0.868255 0.142313 O\n0.996097 0.868468 0.642378 O\n0.744180 0.369715 0.892081 O\n0.433613 0.242359 0.329790 O\n0.682829 0.741045 0.077841 O\n0.183722 0.742813 0.579589 O\n0.933689 0.242915 0.829497 O\n0.591097 0.430647 0.423952 O\n0.840927 0.930660 0.173389 O\n0.341129 0.930826 0.673610 O\n0.094407 0.431935 0.923242 O\n0.771378 0.789910 0.531810 O\n0.020960 0.289747 0.282080 O\n0.521898 0.288615 0.781412 O\n0.271394 0.789608 0.031973 O\n0.421077 0.724956 0.499334 O\n0.671013 0.224485 0.249475 O\n0.170949 0.224787 0.749653 O\n0.922833 0.726047 0.000031 O\n0.614328 0.598564 0.436465 O\n0.864196 0.098359 0.186181 O\n0.364192 0.098362 0.686126 O\n0.111641 0.598337 0.936343 O\n0.478102 0.711385 0.218588 O\n0.728606 0.210392 0.968027 O\n0.228622 0.210090 0.468190 O\n0.979040 0.710253 0.717920 O\n0.829051 0.775213 0.250347 O\n0.077167 0.273953 0.999969 O\n0.578923 0.275044 0.500666 O\n0.328987 0.775515 0.750525 O\n0.635808 0.901638 0.313874 O\n0.888359 0.401663 0.063657 O\n0.385672 0.401436 0.563535 O\n0.135804 0.901641 0.813819 O\n0.102628 0.866887 0.309221 O\n0.345523 0.360829 0.066533 O\n0.852402 0.366693 0.558806 O\n0.602686 0.867337 0.809201 O\n0.408742 0.963150 0.357544 O\n0.662740 0.459095 0.115593 O\n0.158828 0.463181 0.606766 O\n0.908907 0.963460 0.857451 O\n0.423632 0.543931 0.158002 O\n0.675765 0.044471 0.897747 O\n0.175578 0.043941 0.397939 O\n0.926035 0.544092 0.647393 O\n0.147598 0.633307 0.441194 O\n0.397314 0.132663 0.190799 O\n0.897372 0.133113 0.690779 O\n0.654477 0.639171 0.933467 O\n0.841172 0.536819 0.393234 O\n0.091093 0.036540 0.142549 O\n0.591258 0.036850 0.642456 O\n0.337260 0.540905 0.884407 O\n0.824422 0.956059 0.602061 O\n0.073965 0.455908 0.352607 O\n0.576368 0.456069 0.841998 O\n0.324235 0.955529 0.102253 O\n0.995679 0.303634 0.696840 O\n0.245017 0.803861 0.447039 O\n0.495007 0.302738 0.197435 O\n0.749296 0.807797 0.948233 O\n0.091901 0.496736 0.792710 O\n0.348612 0.997180 0.543642 O\n0.599776 0.497415 0.294797 O\n0.848664 0.997450 0.043748 O\n0.761247 0.401038 0.744791 O\n0.008769 0.903960 0.497101 O\n0.257237 0.403756 0.247937 O\n0.508441 0.903914 0.997050 O\n0.250704 0.192203 0.051767 O\n0.504993 0.697262 0.802565 O\n0.754983 0.196139 0.552961 O\n0.004321 0.696366 0.303160 O\n0.151336 0.002550 0.956252 O\n0.400224 0.502585 0.705203 O\n0.651388 0.002820 0.456358 O\n0.908099 0.503264 0.207290 O\n0.491559 0.096086 0.002950 O\n0.742763 0.596244 0.752063 O\n0.991231 0.096040 0.502899 O\n0.238753 0.598962 0.255209 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ba-Ca-O-P-Zr",
"density": 3.1036980709963213,
"density_atomic": 0.06547615757756346,
"volume": 2138.1828925155714,
"volume_molar": 9.197455963823373,
"formula_full": "Ba1 Ca3 Zr16 P24 O96",
"formula_reduced": "BaCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.65147674,
"energy_per_atom": -8.604653405285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.69947674,
"band_gap": 4.178100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3199871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.966000Z",
"spacegroup": 2
}
]
}