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{
"id": "mp-1182852",
"created_at": "2022-09-04T14:46:17.177883Z",
"structure_string": "Bi24 N20 O104\n1.0\n13.721075 0.000000 -10.788961\n0.000000 9.203047 0.000000\n0.136367 0.000000 18.369397\nBi N O\n24 20 104\ndirect\n0.046924 0.670334 0.945201 Bi\n0.953076 0.170334 0.554799 Bi\n0.953076 0.329666 0.054799 Bi\n0.046924 0.829666 0.445201 Bi\n0.234795 0.697158 0.914655 Bi\n0.765205 0.197158 0.585345 Bi\n0.765205 0.302842 0.085345 Bi\n0.234795 0.802842 0.414655 Bi\n0.318891 0.643319 0.154329 Bi\n0.681109 0.143319 0.345671 Bi\n0.681109 0.356681 0.845671 Bi\n0.318891 0.856681 0.654329 Bi\n0.098978 0.013338 0.875558 Bi\n0.901022 0.513338 0.624442 Bi\n0.901022 0.986662 0.124442 Bi\n0.098978 0.486662 0.375558 Bi\n0.344474 0.988499 0.079113 Bi\n0.655526 0.488499 0.420887 Bi\n0.655526 0.011501 0.920887 Bi\n0.344474 0.511501 0.579113 Bi\n0.133482 0.983804 0.096663 Bi\n0.866518 0.483804 0.403337 Bi\n0.866518 0.016196 0.903337 Bi\n0.133482 0.516196 0.596663 Bi\n0.141506 0.325325 0.817199 N\n0.858494 0.825325 0.682801 N\n0.858494 0.674675 0.182801 N\n0.141506 0.174675 0.317199 N\n0.042211 0.841050 0.651708 N\n0.957789 0.341050 0.848292 N\n0.957789 0.158950 0.348292 N\n0.042211 0.658950 0.151708 N\n0.227881 0.191993 0.694598 N\n0.772119 0.691993 0.805402 N\n0.772119 0.808007 0.305402 N\n0.227881 0.308007 0.194598 N\n0.430168 0.200226 0.710995 N\n0.569832 0.700226 0.789005 N\n0.569832 0.799774 0.289005 N\n0.430168 0.299774 0.210995 N\n0.400866 0.804222 0.883167 N\n0.599134 0.304222 0.616833 N\n0.599134 0.195778 0.116833 N\n0.400866 0.695778 0.383167 N\n0.090950 0.773083 0.869557 O\n0.909050 0.273083 0.630443 O\n0.909050 0.226917 0.130443 O\n0.090950 0.726917 0.369557 O\n0.343614 0.748283 0.062169 O\n0.656386 0.248283 0.437831 O\n0.656386 0.251717 0.937831 O\n0.343614 0.751717 0.562169 O\n0.173931 0.745336 0.088230 O\n0.826069 0.245336 0.411770 O\n0.826069 0.254664 0.911770 O\n0.173931 0.754664 0.588230 O\n0.194271 0.049836 0.025742 O\n0.805729 0.549836 0.474258 O\n0.805729 0.950164 0.974258 O\n0.194271 0.450164 0.525742 O\n0.019673 0.916431 0.951896 O\n0.980327 0.416431 0.548104 O\n0.980327 0.083569 0.048104 O\n0.019673 0.583569 0.451896 O\n0.241990 0.940802 0.922188 O\n0.758010 0.440802 0.577812 O\n0.758010 0.059198 0.077812 O\n0.241990 0.559198 0.422188 O\n0.196592 0.571105 0.000925 O\n0.803408 0.071105 0.499075 O\n0.803408 0.428895 0.999075 O\n0.196592 0.928895 0.500925 O\n0.321984 0.887844 0.177067 O\n0.678016 0.387844 0.322933 O\n0.678016 0.112156 0.822933 O\n0.321984 0.612156 0.677067 O\n0.167464 0.311702 0.898248 O\n0.832536 0.811702 0.601752 O\n0.832536 0.688298 0.101752 O\n0.167464 0.188298 0.398248 O\n0.135213 0.449927 0.784593 O\n0.864787 0.949927 0.715407 O\n0.864787 0.550073 0.215407 O\n0.135213 0.050073 0.284593 O\n0.121246 0.212464 0.769227 O\n0.878754 0.712464 0.730773 O\n0.878754 0.787536 0.230773 O\n0.121246 0.287536 0.269227 O\n0.083221 0.723237 0.692886 O\n0.916779 0.223237 0.807114 O\n0.916779 0.276763 0.307114 O\n0.083221 0.776763 0.192886 O\n0.042529 0.949287 0.694988 O\n0.957471 0.449287 0.805012 O\n0.957471 0.050713 0.305012 O\n0.042529 0.550713 0.194988 O\n0.998089 0.852957 0.565673 O\n0.001911 0.352957 0.934327 O\n0.001911 0.147043 0.434327 O\n0.998089 0.647043 0.065673 O\n0.285089 0.291658 0.744782 O\n0.714911 0.791658 0.755218 O\n0.714911 0.708342 0.255218 O\n0.285089 0.208342 0.244782 O\n0.246783 0.060700 0.715744 O\n0.753217 0.560700 0.784256 O\n0.753217 0.939300 0.284256 O\n0.246783 0.439300 0.215744 O\n0.146272 0.226901 0.617845 O\n0.853728 0.726901 0.882155 O\n0.853728 0.773099 0.382155 O\n0.146272 0.273099 0.117845 O\n0.465324 0.091025 0.763941 O\n0.534676 0.591025 0.736059 O\n0.534676 0.908975 0.236059 O\n0.465324 0.408975 0.263941 O\n0.352634 0.187201 0.630034 O\n0.647366 0.687201 0.869966 O\n0.647366 0.812799 0.369966 O\n0.352634 0.312799 0.130034 O\n0.472354 0.322208 0.739175 O\n0.527646 0.822208 0.760825 O\n0.527646 0.677792 0.260825 O\n0.472354 0.177792 0.239175 O\n0.459017 0.840985 0.867479 O\n0.540983 0.340985 0.632521 O\n0.540983 0.159015 0.132521 O\n0.459017 0.659015 0.367479 O\n0.428531 0.791149 0.964360 O\n0.571469 0.291149 0.535640 O\n0.571469 0.208851 0.035640 O\n0.428531 0.708851 0.464360 O\n0.313078 0.778916 0.816207 O\n0.686922 0.278916 0.683793 O\n0.686922 0.221084 0.183793 O\n0.313078 0.721084 0.316207 O\n0.416343 0.457730 0.896471 O\n0.583657 0.957730 0.603529 O\n0.583657 0.542270 0.103529 O\n0.416343 0.042270 0.396471 O\n0.383696 0.393945 0.934987 O\n0.616304 0.893945 0.565013 O\n0.616304 0.606055 0.065013 O\n0.383696 0.106055 0.434987 O\n0.384927 0.254561 0.937257 O\n0.615073 0.754561 0.562743 O\n0.615073 0.745439 0.062743 O\n0.384927 0.245439 0.437257 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Bi",
"N",
"O"
],
"chemical_system": "Bi-N-O",
"density": 4.953259398397415,
"density_atomic": 0.06343359657707216,
"volume": 2333.1484889112226,
"volume_molar": 9.493613928516679,
"formula_full": "Bi24 N20 O104",
"formula_reduced": "Bi6N5O26",
"formula_anonymous": "A5B6C26",
"energy": -857.80194866,
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"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.9999591,
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"updated_at": "2021-11-28T01:37:34.875000Z",
"spacegroup": 14
},
{
"id": "mp-1247575",
"created_at": "2022-09-04T14:46:55.393532Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O84\n1.0\n11.026934 -0.047171 -0.146259\n-0.062411 15.529763 -0.006773\n-0.141866 -0.003562 11.020106\nSr Ca Mn Cr O\n4 28 28 4 84\ndirect\n0.996582 0.110822 0.508736 Sr\n0.510620 0.384796 0.987286 Sr\n0.240079 0.387363 0.246646 Sr\n0.230798 0.119817 0.242173 Sr\n0.992631 0.111039 0.006427 Ca\n0.008324 0.623885 0.510150 Ca\n0.012143 0.621562 0.994139 Ca\n0.542462 0.125666 0.476686 Ca\n0.548555 0.128685 0.986242 Ca\n0.529214 0.629976 0.512393 Ca\n0.533201 0.621637 0.973634 Ca\n0.499165 0.380038 0.513989 Ca\n0.517777 0.859247 0.982646 Ca\n0.493311 0.867864 0.510237 Ca\n0.965450 0.388610 0.004126 Ca\n0.958323 0.389369 0.502408 Ca\n0.956114 0.879518 0.002186 Ca\n0.968074 0.872542 0.510557 Ca\n0.235103 0.406195 0.762324 Ca\n0.228390 0.887500 0.271881 Ca\n0.220626 0.871608 0.736898 Ca\n0.760709 0.384891 0.252033 Ca\n0.736681 0.384839 0.753450 Ca\n0.764458 0.868764 0.258535 Ca\n0.738911 0.866985 0.749625 Ca\n0.222362 0.107611 0.737714 Ca\n0.237586 0.625842 0.261295 Ca\n0.268327 0.630854 0.738429 Ca\n0.776576 0.113473 0.251300 Ca\n0.782485 0.122026 0.754567 Ca\n0.781308 0.621939 0.252378 Ca\n0.771486 0.623125 0.758178 Ca\n0.993876 0.991613 0.757527 Mn\n0.002116 0.502562 0.252566 Mn\n0.996526 0.501167 0.753561 Mn\n0.505454 0.981244 0.228652 Mn\n0.507755 0.993309 0.736070 Mn\n0.509191 0.495446 0.245193 Mn\n0.495710 0.502576 0.746701 Mn\n0.241716 0.999113 0.514652 Mn\n0.251528 0.520557 0.008384 Mn\n0.237537 0.497909 0.509806 Mn\n0.742960 0.999529 0.995312 Mn\n0.742984 0.997516 0.497107 Mn\n0.752701 0.504074 0.000720 Mn\n0.743771 0.504411 0.502706 Mn\n0.267356 0.245638 0.463554 Mn\n0.259642 0.755612 0.975267 Mn\n0.248565 0.751494 0.498639 Mn\n0.759739 0.249516 0.004433 Mn\n0.748526 0.250793 0.505795 Mn\n0.754127 0.746464 0.999899 Mn\n0.752527 0.745947 0.505598 Mn\n0.995435 0.256963 0.764117 Mn\n0.997953 0.750343 0.263115 Mn\n0.996759 0.749903 0.748953 Mn\n0.523586 0.257066 0.257351 Mn\n0.511553 0.248084 0.749957 Mn\n0.520328 0.748961 0.262520 Mn\n0.503936 0.747535 0.747984 Mn\n0.993748 0.995622 0.253355 Cr\n0.236488 0.991686 0.013108 Cr\n0.266427 0.231605 0.940140 Cr\n0.985173 0.253113 0.269061 Cr\n0.098315 0.771065 0.608106 O\n0.592948 0.256249 0.101158 O\n0.576009 0.251084 0.587495 O\n0.596711 0.754363 0.108276 O\n0.603103 0.762333 0.602057 O\n0.403806 0.200814 0.350535 O\n0.394513 0.181985 0.857308 O\n0.407025 0.696481 0.360090 O\n0.408856 0.729899 0.896949 O\n0.908728 0.240520 0.408357 O\n0.911353 0.236966 0.921355 O\n0.893021 0.729979 0.407340 O\n0.898048 0.733136 0.900745 O\n0.147530 0.251289 0.313459 O\n0.178529 0.252754 0.801119 O\n0.159956 0.749434 0.336768 O\n0.145213 0.737781 0.846997 O\n0.659500 0.220200 0.346887 O\n0.657993 0.228801 0.857731 O\n0.659185 0.721637 0.354333 O\n0.649148 0.727804 0.854852 O\n0.355831 0.765219 0.643512 O\n0.865033 0.276153 0.150240 O\n0.858377 0.276083 0.650957 O\n0.866494 0.769993 0.140986 O\n0.851912 0.770726 0.647241 O\n0.361043 0.516861 0.160146 O\n0.350545 0.496431 0.642945 O\n0.349768 0.002526 0.160339 O\n0.347128 0.996048 0.663024 O\n0.861333 0.486910 0.143032 O\n0.853322 0.479840 0.644786 O\n0.845456 0.977913 0.140760 O\n0.852571 0.979666 0.647852 O\n0.145355 0.008689 0.366224 O\n0.149715 0.002886 0.861097 O\n0.148591 0.511278 0.357826 O\n0.146971 0.526440 0.859912 O\n0.625564 0.023470 0.339865 O\n0.635578 0.031505 0.848251 O\n0.625349 0.530057 0.364351 O\n0.640715 0.514308 0.857434 O\n0.387966 0.513022 0.899234 O\n0.879191 0.011014 0.387361 O\n0.887163 0.011532 0.895924 O\n0.888106 0.520202 0.390643 O\n0.892138 0.516897 0.895125 O\n0.111483 0.481533 0.104019 O\n0.096833 0.476336 0.616515 O\n0.099566 0.972244 0.110401 O\n0.097819 0.978353 0.621385 O\n0.615438 0.495120 0.109748 O\n0.601176 0.488237 0.609283 O\n0.587568 0.992260 0.077678 O\n0.590864 0.994447 0.582004 O\n0.993732 0.380937 0.290754 O\n0.014809 0.379061 0.798365 O\n0.998398 0.871529 0.292939 O\n0.000554 0.871545 0.794813 O\n0.478214 0.378233 0.291361 O\n0.485704 0.375200 0.761441 O\n0.473128 0.869477 0.292348 O\n0.517884 0.870771 0.776262 O\n0.489086 0.625404 0.720283 O\n0.993122 0.127679 0.219721 O\n0.001950 0.128397 0.735213 O\n0.006189 0.628247 0.216330 O\n0.985753 0.625349 0.716948 O\n0.213525 0.135842 0.018629 O\n0.236396 0.128166 0.531800 O\n0.224870 0.653860 0.055355 O\n0.229067 0.625866 0.523848 O\n0.755233 0.124744 0.038854 O\n0.752803 0.124876 0.538114 O\n0.749449 0.625550 0.035716 O\n0.744872 0.625299 0.547285 O\n0.282096 0.372390 0.484610 O\n0.293112 0.326643 0.021920 O\n0.281596 0.880606 0.474661 O\n0.295886 0.876047 0.988266 O\n0.738852 0.378113 0.464272 O\n0.750229 0.376534 0.970915 O\n0.744288 0.871301 0.466410 O\n0.739933 0.872696 0.965096 O\n",
"nsites": 148,
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"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.015715021349037,
"density_atomic": 0.07844008381717735,
"volume": 1886.790436697493,
"volume_molar": 7.67737675298255,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O84",
"formula_reduced": "SrCa7Mn7CrO21",
"formula_anonymous": "ABC7D7E21",
"energy": -1147.9458723599998,
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"updated_at": "2021-11-28T01:37:42.750000Z",
"spacegroup": 1
},
{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:35.214000Z",
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{
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{
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"created_at": "2022-09-04T14:43:20.760570Z",
"structure_string": "Ca32 Mn32 O84\n1.0\n10.958182 -0.043554 -0.162896\n-0.057323 15.428112 -0.001474\n-0.158755 0.000975 10.942040\nCa Mn O\n32 32 84\ndirect\n0.997849 0.111256 0.511144 Ca\n0.999485 0.110242 0.006496 Ca\n0.008412 0.621525 0.511419 Ca\n0.019145 0.620449 0.993032 Ca\n0.544569 0.126953 0.473532 Ca\n0.542498 0.129621 0.983932 Ca\n0.529026 0.628122 0.511623 Ca\n0.532402 0.622308 0.973955 Ca\n0.509833 0.386820 0.983279 Ca\n0.502146 0.379145 0.507839 Ca\n0.516493 0.860760 0.981772 Ca\n0.491514 0.867778 0.508226 Ca\n0.964404 0.385340 0.006263 Ca\n0.960644 0.385084 0.500734 Ca\n0.958628 0.881387 0.000977 Ca\n0.967460 0.873641 0.513496 Ca\n0.235606 0.391453 0.251973 Ca\n0.236236 0.398189 0.774900 Ca\n0.231461 0.890832 0.269673 Ca\n0.220079 0.874003 0.736341 Ca\n0.751851 0.379740 0.252820 Ca\n0.736123 0.382475 0.752804 Ca\n0.760425 0.869810 0.255591 Ca\n0.738855 0.867892 0.750264 Ca\n0.226419 0.118786 0.239252 Ca\n0.223814 0.114907 0.744539 Ca\n0.238098 0.624859 0.261783 Ca\n0.265270 0.628692 0.740564 Ca\n0.782544 0.122981 0.254132 Ca\n0.782906 0.123607 0.752480 Ca\n0.782851 0.620261 0.255238 Ca\n0.773780 0.622544 0.758661 Ca\n0.993722 0.995949 0.254896 Mn\n0.992774 0.994181 0.755418 Mn\n0.003002 0.500747 0.251330 Mn\n0.997979 0.499219 0.754931 Mn\n0.506154 0.985217 0.230683 Mn\n0.507422 0.994628 0.732413 Mn\n0.506857 0.489997 0.244384 Mn\n0.495165 0.500839 0.749103 Mn\n0.243140 0.997244 0.014618 Mn\n0.239757 0.004242 0.514252 Mn\n0.254873 0.508168 0.010094 Mn\n0.238272 0.494611 0.511341 Mn\n0.741864 0.001142 0.996047 Mn\n0.745029 0.998442 0.495237 Mn\n0.751505 0.502597 0.001534 Mn\n0.745332 0.502240 0.504066 Mn\n0.268254 0.239233 0.957620 Mn\n0.267538 0.243398 0.452179 Mn\n0.261512 0.755337 0.978249 Mn\n0.248040 0.752021 0.498208 Mn\n0.754766 0.249182 0.004602 Mn\n0.757214 0.248431 0.503185 Mn\n0.754527 0.746208 0.000800 Mn\n0.752536 0.745710 0.505382 Mn\n0.994696 0.253474 0.257948 Mn\n0.994461 0.256095 0.764899 Mn\n0.997817 0.750820 0.263896 Mn\n0.997247 0.750110 0.750385 Mn\n0.512978 0.252365 0.248942 Mn\n0.515694 0.247587 0.749486 Mn\n0.519560 0.749983 0.261803 Mn\n0.502554 0.747493 0.746126 Mn\n0.098856 0.771310 0.608877 O\n0.583400 0.260500 0.087307 O\n0.582658 0.252841 0.591728 O\n0.596732 0.756132 0.107636 O\n0.601368 0.761576 0.600833 O\n0.398672 0.184285 0.344772 O\n0.402023 0.188682 0.849363 O\n0.406805 0.698475 0.361345 O\n0.409491 0.732358 0.896031 O\n0.911727 0.237142 0.420499 O\n0.910389 0.236122 0.925157 O\n0.894341 0.729197 0.407683 O\n0.898763 0.731957 0.902809 O\n0.165004 0.252834 0.293715 O\n0.166877 0.251699 0.809909 O\n0.160938 0.751175 0.335356 O\n0.146056 0.739256 0.850008 O\n0.658717 0.226365 0.352543 O\n0.660283 0.226069 0.850178 O\n0.659442 0.721882 0.352529 O\n0.649595 0.728611 0.853825 O\n0.354880 0.766420 0.643505 O\n0.847343 0.270809 0.155801 O\n0.853248 0.274380 0.656770 O\n0.866356 0.770843 0.141629 O\n0.850892 0.769559 0.648548 O\n0.355347 0.511516 0.166272 O\n0.349414 0.490230 0.647705 O\n0.348175 0.006953 0.165534 O\n0.347497 0.001438 0.663584 O\n0.858221 0.484072 0.145519 O\n0.854568 0.479356 0.646693 O\n0.847611 0.980669 0.143177 O\n0.846699 0.979832 0.644593 O\n0.147669 0.014417 0.363400 O\n0.151842 0.002728 0.863908 O\n0.150049 0.508130 0.356366 O\n0.148927 0.523975 0.861463 O\n0.633629 0.023616 0.338690 O\n0.632175 0.032001 0.843312 O\n0.623770 0.525148 0.365697 O\n0.642362 0.515293 0.857145 O\n0.395056 0.514650 0.902591 O\n0.887750 0.016469 0.391860 O\n0.886609 0.013949 0.895320 O\n0.891732 0.517986 0.390622 O\n0.893274 0.517648 0.898171 O\n0.111558 0.477350 0.106759 O\n0.097187 0.473114 0.616891 O\n0.096043 0.974338 0.118947 O\n0.094796 0.980308 0.618663 O\n0.611075 0.488429 0.106742 O\n0.599843 0.485700 0.612201 O\n0.585248 0.991864 0.077034 O\n0.588383 0.995453 0.578007 O\n0.997386 0.377720 0.286020 O\n0.010028 0.378886 0.800545 O\n0.994963 0.873699 0.296391 O\n0.997609 0.872160 0.792031 O\n0.471395 0.374690 0.291211 O\n0.487810 0.370887 0.770072 O\n0.472306 0.871343 0.290207 O\n0.515985 0.873766 0.774078 O\n0.486467 0.624888 0.719755 O\n0.999090 0.128131 0.217707 O\n0.999901 0.129181 0.726794 O\n0.007892 0.627799 0.216561 O\n0.990324 0.624103 0.718977 O\n0.223999 0.129293 0.024061 O\n0.221933 0.132767 0.535326 O\n0.231445 0.651533 0.054572 O\n0.230235 0.624266 0.523304 O\n0.748221 0.125301 0.040898 O\n0.754097 0.124462 0.537459 O\n0.745376 0.624418 0.039769 O\n0.745405 0.624080 0.545694 O\n0.283823 0.371648 0.474137 O\n0.293740 0.355815 0.992154 O\n0.280332 0.884083 0.475406 O\n0.294686 0.875886 0.999106 O\n0.742722 0.375594 0.466780 O\n0.748241 0.375554 0.967972 O\n0.744607 0.873125 0.464686 O\n0.741254 0.874029 0.965934 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9365521476852456,
"density_atomic": 0.08002251811190383,
"volume": 1849.4794151945603,
"volume_molar": 7.525557683124408,
"formula_full": "Ca32 Mn32 O84",
"formula_reduced": "Ca8Mn8O21",
"formula_anonymous": "A8B8C21",
"energy": -1146.21582631,
"energy_per_atom": -7.744701529121622,
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"energy_uncorrected": -1035.13182631,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 119.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.868000Z",
"spacegroup": 1
},
{
"id": "mp-1215156",
"created_at": "2022-09-04T14:43:42.385825Z",
"structure_string": "Al18 P18 H42 O72\n1.0\n0.000000 -0.000000 -8.519771\n-9.495199 -16.446167 0.000000\n-9.495199 16.446167 -0.000000\nAl P H O\n18 18 42 72\ndirect\n0.695116 0.480289 0.828833 Al\n0.695116 0.348545 0.519711 Al\n0.195116 0.519711 0.171167 Al\n0.695116 0.171167 0.651455 Al\n0.195116 0.651455 0.480289 Al\n0.195116 0.828833 0.348545 Al\n0.697384 0.657471 0.170877 Al\n0.697384 0.513406 0.342529 Al\n0.197384 0.342529 0.829123 Al\n0.697384 0.829123 0.486594 Al\n0.197384 0.486594 0.657471 Al\n0.197384 0.170877 0.513406 Al\n0.725987 0.597914 0.595108 Al\n0.725987 0.997194 0.402086 Al\n0.225987 0.402086 0.404892 Al\n0.725987 0.404892 0.002806 Al\n0.225987 0.002806 0.597914 Al\n0.225987 0.595108 0.997194 Al\n0.820656 0.505399 0.684158 P\n0.820656 0.178759 0.494601 P\n0.320656 0.494601 0.315842 P\n0.820656 0.315842 0.821241 P\n0.320656 0.821241 0.505399 P\n0.320656 0.684158 0.178759 P\n0.852361 0.439185 0.440630 P\n0.852361 0.001446 0.560815 P\n0.352361 0.560815 0.559370 P\n0.852361 0.559370 0.998554 P\n0.352361 0.998554 0.439185 P\n0.352361 0.440630 0.001446 P\n0.818890 0.819714 0.325046 P\n0.818890 0.505332 0.180286 P\n0.318890 0.180286 0.674954 P\n0.818890 0.674954 0.494668 P\n0.318890 0.494668 0.819714 P\n0.318890 0.325046 0.505332 P\n0.659075 0.998877 0.283256 H\n0.659075 0.284379 0.001123 H\n0.159075 0.001123 0.716744 H\n0.659075 0.716744 0.715621 H\n0.159075 0.715621 0.998877 H\n0.159075 0.283256 0.284379 H\n0.952849 0.949921 0.076903 H\n0.952849 0.126982 0.050079 H\n0.452849 0.050079 0.923097 H\n0.952849 0.923097 0.873018 H\n0.452849 0.873018 0.949921 H\n0.452849 0.076903 0.126982 H\n0.950690 0.812825 0.132626 H\n0.950690 0.319801 0.187175 H\n0.450690 0.187175 0.867374 H\n0.950690 0.867374 0.680199 H\n0.450690 0.680199 0.812825 H\n0.450690 0.132626 0.319801 H\n0.982573 0.682307 0.860769 H\n0.982573 0.178462 0.317693 H\n0.482573 0.317693 0.139231 H\n0.982573 0.139231 0.821538 H\n0.482573 0.821538 0.682307 H\n0.482573 0.860769 0.178462 H\n0.701643 0.758938 0.952297 H\n0.701643 0.193359 0.241062 H\n0.201643 0.241062 0.047703 H\n0.701643 0.047703 0.806641 H\n0.201643 0.806641 0.758938 H\n0.201643 0.952297 0.193359 H\n0.979418 0.999614 0.335992 H\n0.979418 0.336378 0.000386 H\n0.479418 0.000386 0.664008 H\n0.979418 0.664008 0.663622 H\n0.479418 0.663622 0.999614 H\n0.479418 0.335992 0.336378 H\n0.948371 0.950758 0.116797 H\n0.948371 0.166038 0.049242 H\n0.448371 0.049242 0.883203 H\n0.948371 0.883203 0.833962 H\n0.448371 0.833962 0.950758 H\n0.448371 0.116797 0.166038 H\n0.712185 0.810799 0.386153 O\n0.712185 0.575354 0.189201 O\n0.212185 0.189201 0.613847 O\n0.712185 0.613847 0.424646 O\n0.212185 0.424646 0.810799 O\n0.212185 0.386153 0.575354 O\n0.524397 0.988812 0.412940 O\n0.524397 0.424128 0.011188 O\n0.024397 0.011188 0.587060 O\n0.524397 0.587060 0.575872 O\n0.024397 0.575872 0.988812 O\n0.024397 0.412940 0.424128 O\n0.749596 0.576256 0.676028 O\n0.749596 0.099772 0.423744 O\n0.249596 0.423744 0.323972 O\n0.749596 0.323972 0.900228 O\n0.249596 0.900228 0.576256 O\n0.249596 0.676028 0.099772 O\n0.784628 0.629602 0.077158 O\n0.784628 0.447556 0.370398 O\n0.284628 0.370398 0.922842 O\n0.784628 0.922842 0.552444 O\n0.284628 0.552444 0.629602 O\n0.284628 0.077158 0.447556 O\n0.798118 0.744769 0.240778 O\n0.798118 0.496009 0.255231 O\n0.298118 0.255231 0.759222 O\n0.798118 0.759222 0.503991 O\n0.298118 0.503991 0.744769 O\n0.298118 0.240778 0.496009 O\n0.773716 0.896907 0.321105 O\n0.773716 0.424198 0.103093 O\n0.273716 0.103093 0.678895 O\n0.773716 0.678895 0.575802 O\n0.273716 0.575802 0.896907 O\n0.273716 0.321105 0.424198 O\n0.755085 0.552285 0.927200 O\n0.755085 0.374915 0.447715 O\n0.255085 0.447715 0.072800 O\n0.755085 0.072800 0.625085 O\n0.255085 0.625085 0.552285 O\n0.255085 0.927200 0.374915 O\n0.765008 0.421631 0.615728 O\n0.765008 0.194098 0.578369 O\n0.265008 0.578369 0.384272 O\n0.765008 0.384272 0.805902 O\n0.265008 0.805902 0.421631 O\n0.265008 0.615728 0.194098 O\n0.845556 0.999866 0.479111 O\n0.845556 0.479245 0.000134 O\n0.345556 0.000134 0.520889 O\n0.845556 0.520889 0.520755 O\n0.345556 0.520755 0.999866 O\n0.345556 0.479111 0.479245 O\n0.767713 0.515069 0.765649 O\n0.767713 0.250580 0.484931 O\n0.267713 0.484931 0.234351 O\n0.767713 0.234351 0.749420 O\n0.267713 0.749420 0.515069 O\n0.267713 0.765649 0.250580 O\n0.990732 0.824120 0.351381 O\n0.990732 0.527261 0.175880 O\n0.490732 0.175880 0.648619 O\n0.990732 0.648619 0.472739 O\n0.490732 0.472739 0.824120 O\n0.490732 0.351381 0.527261 O\n0.000254 0.510065 0.682679 O\n0.000254 0.172614 0.489935 O\n0.500254 0.489935 0.317321 O\n0.000254 0.317321 0.827386 O\n0.500254 0.827386 0.510065 O\n0.500254 0.682679 0.172614 O\n",
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"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 1.3963126729681181,
"density_atomic": 0.05637214686377662,
"volume": 2660.8885477162194,
"volume_molar": 10.682830254012698,
"formula_full": "Al18 P18 H42 O72",
"formula_reduced": "Al3P3H7O12",
"formula_anonymous": "A3B3C7D12",
"energy": -926.93426763,
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"total_magnetization": 30.0000002,
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"updated_at": "2021-11-28T01:36:13.071000Z",
"spacegroup": 173
}
]
}