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{
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"elements": [
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"volume": 1424.4541266798988,
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"formula_full": "Zr2 H72 C32 N8 O32",
"formula_reduced": "ZrH36C16(NO4)4",
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"updated_at": "2021-11-28T01:38:11.767000Z",
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},
{
"id": "mp-1204100",
"created_at": "2022-09-04T14:46:55.478986Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n0.000000 -0.000000 6.644353\n9.366842 -0.000000 3.322177\n0.000000 28.610926 3.322177\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174293 0.436811 0.977185 Na\n0.588289 0.563189 0.022815 Na\n0.361104 0.063189 0.477185 Na\n0.901478 0.936811 0.522815 Na\n0.232974 0.956588 0.846121 Ca\n0.035683 0.043412 0.153879 Ca\n0.939562 0.543412 0.346121 Ca\n0.829094 0.456588 0.653879 Ca\n0.361027 0.075975 0.939082 Al\n0.376084 0.924025 0.060918 Al\n0.187003 0.424025 0.439082 Al\n0.050109 0.575975 0.560918 Al\n0.554248 0.408865 0.774482 Al\n0.737596 0.591135 0.225518 Al\n0.713113 0.091135 0.274482 Al\n0.078730 0.908865 0.725518 Al\n0.409716 0.578130 0.895440 Al\n0.883287 0.421870 0.104560 Al\n0.737846 0.921870 0.395440 Al\n0.055157 0.078130 0.604560 Al\n0.756313 0.000000 0.000000 Si\n0.506313 0.500000 0.500000 Si\n0.856946 0.508350 0.837262 Si\n0.202558 0.491650 0.162738 Si\n0.115295 0.991650 0.337262 Si\n0.444208 0.008350 0.662738 Si\n0.238201 0.810843 0.971296 Si\n0.020340 0.189157 0.028704 Si\n0.799044 0.689157 0.471296 Si\n0.959497 0.310843 0.528704 Si\n0.162075 0.684022 0.805945 Si\n0.652042 0.315978 0.194055 Si\n0.596096 0.815978 0.305945 Si\n0.718020 0.184022 0.694055 Si\n0.320350 0.306752 0.860664 Si\n0.487766 0.693248 0.139336 Si\n0.377102 0.193248 0.360664 Si\n0.931014 0.806752 0.639336 Si\n0.791163 0.061716 0.908927 H\n0.761807 0.938284 0.091073 H\n0.602879 0.438284 0.408927 H\n0.450091 0.561716 0.591073 H\n0.803884 0.154346 0.863563 H\n0.821792 0.845654 0.136437 H\n0.708229 0.345654 0.363563 H\n0.417446 0.654346 0.636437 H\n0.705269 0.792311 0.806814 H\n0.304395 0.207689 0.193186 H\n0.247581 0.707689 0.306814 H\n0.262084 0.292311 0.693186 H\n0.614435 0.934325 0.778109 H\n0.326868 0.065675 0.221891 H\n0.298760 0.565675 0.278109 H\n0.142544 0.434325 0.721891 H\n0.785584 0.609309 0.933795 H\n0.328688 0.390690 0.066205 H\n0.144893 0.890691 0.433795 H\n0.469378 0.109310 0.566205 H\n0.867094 0.703085 0.966263 H\n0.536442 0.296915 0.033737 H\n0.320179 0.796915 0.466263 H\n0.583357 0.203085 0.533737 H\n0.055293 0.243460 0.803772 H\n0.102525 0.756540 0.196228 H\n0.048754 0.256540 0.303772 H\n0.609065 0.743460 0.696228 H\n0.002473 0.143728 0.769034 H\n0.915235 0.856272 0.230966 H\n0.896201 0.356272 0.269034 H\n0.521507 0.643728 0.730966 H\n0.683113 0.565274 0.883172 O\n0.131559 0.434726 0.116828 O\n0.998387 0.934726 0.383172 O\n0.316285 0.065274 0.616828 O\n0.760151 0.450021 0.796751 O\n0.006923 0.549979 0.203249 O\n0.960172 0.049979 0.296751 O\n0.306902 0.950021 0.703249 O\n0.621203 0.043274 0.955085 O\n0.619562 0.956726 0.044915 O\n0.414477 0.456726 0.455085 O\n0.326288 0.543274 0.544915 O\n0.347650 0.148076 0.882628 O\n0.378354 0.851924 0.117372 O\n0.245725 0.351924 0.382628 O\n0.980278 0.648076 0.617372 O\n0.100309 0.843891 0.783482 O\n0.727682 0.156109 0.216518 O\n0.694200 0.656109 0.283482 O\n0.633791 0.343891 0.716518 O\n0.317362 0.646857 0.952595 O\n0.916815 0.353143 0.047405 O\n0.714220 0.853143 0.452595 O\n0.019957 0.146857 0.547405 O\n0.257612 0.699033 0.855022 O\n0.811667 0.300967 0.144978 O\n0.706645 0.800967 0.355022 O\n0.862634 0.199033 0.644978 O\n0.473409 0.289977 0.811880 O\n0.575266 0.710023 0.188120 O\n0.513386 0.210023 0.311880 O\n0.035289 0.789977 0.688120 O\n0.177844 0.188753 0.981068 O\n0.347665 0.811247 0.018932 O\n0.116597 0.311247 0.481068 O\n0.908912 0.688753 0.518932 O\n0.301605 0.916973 0.931329 O\n0.149907 0.083027 0.068671 O\n0.968578 0.583027 0.431329 O\n0.982935 0.416973 0.568671 O\n0.335155 0.568092 0.770331 O\n0.673577 0.431908 0.229669 O\n0.653247 0.931908 0.270331 O\n0.855486 0.068092 0.729669 O\n0.365806 0.412133 0.897513 O\n0.675452 0.587867 0.102487 O\n0.527939 0.087867 0.397513 O\n0.013319 0.912133 0.602487 O\n0.064701 0.375827 0.851338 O\n0.291866 0.624173 0.148662 O\n0.190528 0.124173 0.351338 O\n0.666040 0.875827 0.648662 O\n0.938202 0.643427 0.817763 O\n0.399391 0.356573 0.182237 O\n0.331628 0.856573 0.317763 O\n0.505964 0.143427 0.682237 O\n0.972561 0.863238 0.983550 O\n0.819349 0.136762 0.016450 O\n0.585799 0.636762 0.483550 O\n0.706111 0.363238 0.516450 O\n0.890786 0.078876 0.882490 O\n0.852153 0.921124 0.117510 O\n0.719662 0.421124 0.382490 O\n0.523277 0.578876 0.617510 O\n0.572674 0.872331 0.801414 O\n0.246419 0.127669 0.198586 O\n0.195005 0.627669 0.301414 O\n0.124088 0.372331 0.698586 O\n0.839291 0.612277 0.964496 O\n0.416065 0.387723 0.035504 O\n0.201568 0.887723 0.464496 O\n0.553788 0.112277 0.535504 O\n0.097700 0.144663 0.792697 O\n0.035060 0.855337 0.207303 O\n0.992363 0.355337 0.292697 O\n0.640398 0.644663 0.707303 O\n",
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
"formula_reduced": "Na2Ca2Al6Si9(H8O19)2",
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"spacegroup": 43
},
{
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"elements": [
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"updated_at": "2021-11-28T01:37:46.180000Z",
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},
{
"id": "mp-1201885",
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"elements": [
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],
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"formula_full": "Mg4 B24 H48 O70",
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},
{
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"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
"nsites": 146,
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"elements": [
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"Mn",
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"O"
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"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.919095769535155,
"density_atomic": 0.07776906516238481,
"volume": 1877.3531570058913,
"volume_molar": 7.743619840904011,
"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
"formula_reduced": "Sr2Ca14Mn14Al2O41",
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"energy": -1121.23216077,
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"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-570806",
"created_at": "2022-09-04T14:42:52.279608Z",
"structure_string": "Mg60 Al48 Ag38\n1.0\n14.146460 0.000000 0.000000\n0.000000 14.146460 0.000000\n0.000000 0.000000 14.146460\nMg Al Ag\n60 48 38\ndirect\n0.308083 0.879036 0.187735 Mg\n0.879036 0.812265 0.308083 Mg\n0.187735 0.308083 0.120964 Mg\n0.891747 0.000000 0.177162 Mg\n0.120964 0.812265 0.691917 Mg\n0.324746 0.386486 0.500000 Mg\n0.120964 0.187735 0.691917 Mg\n0.812265 0.308083 0.120964 Mg\n0.500000 0.324746 0.386486 Mg\n0.000000 0.822838 0.108253 Mg\n0.500000 0.324746 0.613514 Mg\n0.000000 0.382424 0.000000 Mg\n0.308083 0.120964 0.187735 Mg\n0.879036 0.812265 0.691917 Mg\n0.108253 0.000000 0.822838 Mg\n0.822838 0.108253 0.000000 Mg\n0.812265 0.308083 0.879036 Mg\n0.187735 0.691917 0.120964 Mg\n0.500000 0.500000 0.116913 Mg\n0.000000 0.000000 0.382424 Mg\n0.187735 0.691917 0.879036 Mg\n0.000000 0.177162 0.891747 Mg\n0.691917 0.879036 0.812265 Mg\n0.500000 0.675254 0.386486 Mg\n0.000000 0.177162 0.108253 Mg\n0.891747 0.000000 0.822838 Mg\n0.382424 0.000000 0.000000 Mg\n0.883087 0.500000 0.500000 Mg\n0.177162 0.891747 0.000000 Mg\n0.617576 0.000000 0.000000 Mg\n0.187735 0.308083 0.879036 Mg\n0.000000 0.822838 0.891747 Mg\n0.108253 0.000000 0.177162 Mg\n0.324746 0.613514 0.500000 Mg\n0.500000 0.500000 0.883087 Mg\n0.879036 0.187735 0.308083 Mg\n0.675254 0.386486 0.500000 Mg\n0.613514 0.500000 0.675254 Mg\n0.308083 0.120964 0.812265 Mg\n0.120964 0.812265 0.308083 Mg\n0.308083 0.879036 0.812265 Mg\n0.177162 0.108253 0.000000 Mg\n0.675254 0.613514 0.500000 Mg\n0.812265 0.691917 0.879036 Mg\n0.000000 0.617576 0.000000 Mg\n0.879036 0.187735 0.691917 Mg\n0.691917 0.879036 0.187735 Mg\n0.500000 0.675254 0.613514 Mg\n0.120964 0.187735 0.308083 Mg\n0.000000 0.000000 0.617576 Mg\n0.386486 0.500000 0.675254 Mg\n0.500000 0.883087 0.500000 Mg\n0.500000 0.116913 0.500000 Mg\n0.613514 0.500000 0.324746 Mg\n0.691917 0.120964 0.187735 Mg\n0.116913 0.500000 0.500000 Mg\n0.822838 0.891747 0.000000 Mg\n0.386486 0.500000 0.324746 Mg\n0.812265 0.691917 0.120964 Mg\n0.691917 0.120964 0.812265 Mg\n0.603439 0.676812 0.808961 Al\n0.323188 0.191039 0.396561 Al\n0.665716 0.594870 0.000000 Al\n0.676812 0.191039 0.396561 Al\n0.191039 0.396561 0.676812 Al\n0.396561 0.676812 0.808961 Al\n0.405130 0.000000 0.665716 Al\n0.323188 0.191039 0.603439 Al\n0.808961 0.396561 0.676812 Al\n0.191039 0.396561 0.323188 Al\n0.808961 0.396561 0.323188 Al\n0.676812 0.191039 0.603439 Al\n0.323188 0.808961 0.396561 Al\n0.500000 0.830141 0.096705 Al\n0.665716 0.405130 0.000000 Al\n0.334284 0.594870 0.000000 Al\n0.603439 0.676812 0.191039 Al\n0.096705 0.500000 0.169859 Al\n0.396561 0.323188 0.191039 Al\n0.000000 0.665716 0.405130 Al\n0.000000 0.665716 0.594870 Al\n0.500000 0.830141 0.903295 Al\n0.096705 0.500000 0.830141 Al\n0.808961 0.603439 0.323188 Al\n0.500000 0.169859 0.903295 Al\n0.903295 0.500000 0.830141 Al\n0.500000 0.169859 0.096705 Al\n0.676812 0.808961 0.603439 Al\n0.000000 0.334284 0.405130 Al\n0.396561 0.323188 0.808961 Al\n0.334284 0.405130 0.000000 Al\n0.603439 0.323188 0.191039 Al\n0.191039 0.603439 0.323188 Al\n0.000000 0.334284 0.594870 Al\n0.830141 0.903295 0.500000 Al\n0.594870 0.000000 0.665716 Al\n0.396561 0.676812 0.191039 Al\n0.808961 0.603439 0.676812 Al\n0.603439 0.323188 0.808961 Al\n0.594870 0.000000 0.334284 Al\n0.191039 0.603439 0.676812 Al\n0.169859 0.903295 0.500000 Al\n0.676812 0.808961 0.396561 Al\n0.903295 0.500000 0.169859 Al\n0.169859 0.096705 0.500000 Al\n0.323188 0.808961 0.603439 Al\n0.405130 0.000000 0.334284 Al\n0.830141 0.096705 0.500000 Al\n0.500000 0.000000 0.835198 Ag\n0.000000 0.332949 0.785749 Ag\n0.500000 0.835993 0.287959 Ag\n0.667051 0.785749 0.000000 Ag\n0.287959 0.500000 0.164007 Ag\n0.500000 0.000000 0.164802 Ag\n0.000000 0.667051 0.214251 Ag\n0.785749 0.000000 0.332949 Ag\n0.000000 0.835198 0.500000 Ag\n0.332949 0.214251 0.000000 Ag\n0.500000 0.333585 0.000000 Ag\n0.785749 0.000000 0.667051 Ag\n0.287959 0.500000 0.835993 Ag\n0.835993 0.287959 0.500000 Ag\n0.164007 0.287959 0.500000 Ag\n0.500000 0.666415 0.000000 Ag\n0.667051 0.214251 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.835198 0.500000 0.000000 Ag\n0.500000 0.835993 0.712041 Ag\n0.666415 0.000000 0.500000 Ag\n0.000000 0.332949 0.214251 Ag\n0.214251 0.000000 0.667051 Ag\n0.000000 0.164802 0.500000 Ag\n0.214251 0.000000 0.332949 Ag\n0.164802 0.500000 0.000000 Ag\n0.712041 0.500000 0.835993 Ag\n0.500000 0.164007 0.287959 Ag\n0.712041 0.500000 0.164007 Ag\n0.000000 0.500000 0.666415 Ag\n0.332949 0.785749 0.000000 Ag\n0.500000 0.164007 0.712041 Ag\n0.835993 0.712041 0.500000 Ag\n0.164007 0.712041 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.333585 Ag\n0.333585 0.000000 0.500000 Ag\n0.000000 0.667051 0.785749 Ag\n",
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"elements": [
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],
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"formula_full": "Mg60 Al48 Ag38",
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"energy": -390.35944173,
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"updated_at": "2021-11-28T01:35:59.719000Z",
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},
{
"id": "mp-1195797",
"created_at": "2022-09-04T14:41:04.272562Z",
"structure_string": "Hg4 Sb14 H4 Xe6 F118\n1.0\n10.321575 0.000000 0.000000\n-2.982733 12.893380 0.000000\n-2.845460 -1.675153 18.943309\nHg Sb H Xe F\n4 14 4 6 118\ndirect\n0.494593 0.098756 0.364766 Hg\n0.505407 0.901244 0.635234 Hg\n0.490622 0.340288 0.106564 Hg\n0.509378 0.659712 0.893436 Hg\n0.410597 0.800316 0.454893 Sb\n0.589403 0.199684 0.545107 Sb\n0.069531 0.014525 0.366059 Sb\n0.930469 0.985475 0.633941 Sb\n0.347571 0.025489 0.147396 Sb\n0.652429 0.974511 0.852604 Sb\n0.821722 0.312944 0.282827 Sb\n0.178278 0.687056 0.717173 Sb\n0.343610 0.369636 0.306797 Sb\n0.656390 0.630364 0.693203 Sb\n0.068357 0.321417 0.054261 Sb\n0.931643 0.678583 0.945739 Sb\n0.578284 0.617087 0.121568 Sb\n0.421716 0.382913 0.878432 Sb\n0.738225 0.006282 0.353574 H\n0.261775 0.993718 0.646426 H\n0.737935 0.302974 0.045617 H\n0.262065 0.697026 0.954383 H\n0.145031 0.316212 0.498954 Xe\n0.854969 0.683788 0.501046 Xe\n0.114736 0.597858 0.209277 Xe\n0.885264 0.402142 0.790723 Xe\n0.884668 0.020630 0.142656 Xe\n0.115332 0.979370 0.857344 Xe\n0.644531 0.995592 0.332039 F\n0.355469 0.004408 0.667961 F\n0.132454 0.365502 0.594770 F\n0.867546 0.634498 0.405230 F\n0.335782 0.386452 0.530727 F\n0.664218 0.613548 0.469273 F\n0.952051 0.254659 0.497986 F\n0.047949 0.745341 0.502014 F\n0.104070 0.451629 0.479373 F\n0.895930 0.548371 0.520627 F\n0.183977 0.196710 0.548264 F\n0.816023 0.803290 0.451736 F\n0.643600 0.270481 0.045818 F\n0.356400 0.729519 0.954182 F\n0.068489 0.732797 0.213653 F\n0.931511 0.267203 0.786347 F\n0.293457 0.684254 0.251457 F\n0.706543 0.315746 0.748543 F\n0.161729 0.640543 0.117733 F\n0.838271 0.359457 0.882267 F\n0.924778 0.554720 0.163471 F\n0.075222 0.445280 0.836529 F\n0.061756 0.597591 0.303844 F\n0.938244 0.402409 0.696156 F\n0.755640 0.907230 0.082918 F\n0.244360 0.092770 0.917082 F\n0.757884 0.098852 0.099178 F\n0.242116 0.901148 0.900822 F\n0.972153 0.906466 0.165845 F\n0.027847 0.093534 0.834155 F\n0.968437 0.027975 0.057442 F\n0.031563 0.972025 0.942558 F\n0.763398 0.972392 0.210154 F\n0.236602 0.027608 0.789846 F\n0.368285 0.665379 0.486981 F\n0.631715 0.334621 0.513019 F\n0.505100 0.758768 0.385622 F\n0.494900 0.241232 0.614378 F\n0.241646 0.778416 0.395271 F\n0.758354 0.221584 0.604729 F\n0.455432 0.942690 0.429142 F\n0.544568 0.057310 0.570858 F\n0.575968 0.836760 0.524995 F\n0.424032 0.163240 0.475005 F\n0.335013 0.853856 0.533586 F\n0.664987 0.146144 0.466414 F\n0.118111 0.973529 0.457059 F\n0.881889 0.026471 0.542941 F\n0.010645 0.875599 0.325134 F\n0.989355 0.124401 0.674866 F\n0.026010 0.064877 0.274935 F\n0.973990 0.935123 0.725065 F\n0.889272 0.015773 0.383438 F\n0.110728 0.984227 0.616562 F\n0.125308 0.160263 0.404730 F\n0.874692 0.839737 0.595270 F\n0.250197 0.026699 0.345538 F\n0.749803 0.973301 0.654462 F\n0.261785 0.979124 0.053452 F\n0.738215 0.020876 0.946548 F\n0.507134 0.985721 0.132890 F\n0.492866 0.014279 0.867110 F\n0.276498 0.899203 0.185429 F\n0.723502 0.100797 0.814571 F\n0.198581 0.081235 0.165734 F\n0.801419 0.918765 0.834266 F\n0.426182 0.162852 0.116691 F\n0.573818 0.837148 0.883309 F\n0.439789 0.085457 0.242541 F\n0.560211 0.914543 0.757459 F\n0.792562 0.434280 0.328374 F\n0.207438 0.565720 0.671626 F\n0.847067 0.188379 0.236521 F\n0.152933 0.811621 0.763479 F\n0.961828 0.394433 0.239543 F\n0.038172 0.605567 0.760457 F\n0.953382 0.300526 0.361627 F\n0.046618 0.699474 0.638373 F\n0.689008 0.320012 0.202108 F\n0.310992 0.679988 0.797892 F\n0.682501 0.226800 0.325621 F\n0.317499 0.773200 0.674379 F\n0.185710 0.275165 0.260457 F\n0.814290 0.724835 0.739543 F\n0.500140 0.464301 0.354098 F\n0.499860 0.535699 0.645902 F\n0.271168 0.485274 0.273334 F\n0.728832 0.514726 0.726666 F\n0.426085 0.360592 0.223331 F\n0.573915 0.639408 0.776669 F\n0.259286 0.376194 0.391023 F\n0.740714 0.623806 0.608977 F\n0.412978 0.254735 0.342235 F\n0.587022 0.745265 0.657765 F\n0.125327 0.423309 0.992869 F\n0.874673 0.576691 0.007131 F\n0.019444 0.212989 0.980541 F\n0.980556 0.787011 0.019459 F\n0.013963 0.225310 0.122372 F\n0.986037 0.774690 0.877628 F\n0.119092 0.430971 0.132027 F\n0.880908 0.569029 0.867973 F\n0.887925 0.345796 0.040491 F\n0.112075 0.654204 0.959509 F\n0.247388 0.296205 0.075946 F\n0.752612 0.703795 0.924054 F\n0.485933 0.724472 0.128726 F\n0.514067 0.275528 0.871274 F\n0.753074 0.704920 0.129033 F\n0.246926 0.295080 0.870967 F\n0.600053 0.602009 0.219867 F\n0.399947 0.397991 0.780133 F\n0.555868 0.620777 0.019730 F\n0.444132 0.379223 0.980270 F\n0.410549 0.509401 0.108733 F\n0.589451 0.490599 0.891267 F\n0.654649 0.493744 0.108492 F\n0.345351 0.506256 0.891508 F\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Hg",
"Sb",
"H",
"Xe",
"F"
],
"chemical_system": "F-H-Hg-Sb-Xe",
"density": 3.6495338932650654,
"density_atomic": 0.05791409271992941,
"volume": 2520.9753471586105,
"volume_molar": 10.398403008958233,
"formula_full": "Hg4 Sb14 H4 Xe6 F118",
"formula_reduced": "Hg2Sb7H2Xe3F59",
"formula_anonymous": "A2B2C3D7E59",
"energy": -589.06459166,
"energy_per_atom": -4.034688983972603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.54859166,
"band_gap": 1.7275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.279000Z",
"spacegroup": 2
},
{
"id": "mp-1247609",
"created_at": "2022-09-04T14:48:03.573163Z",
"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
"nsites": 146,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.819106014743935,
"density_atomic": 0.07918341898368009,
"volume": 1843.82035878106,
"volume_molar": 7.605305299132358,
"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
"formula_anonymous": "A2B14C16D41",
"energy": -1123.20007876,
"energy_per_atom": -7.693151224383562,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1020.16207876,
"band_gap": 0.0428000000000001,
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"total_magnetization": 107.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 1
},
{
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}