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{
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{
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"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.682271 0.000000 0.000000\n0.000000 8.633841 0.000000\n0.000000 0.417738 9.988660\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.998089 0.248053 0.876322 Na\n0.498089 0.751947 0.123678 Na\n0.255243 0.084285 0.619396 Li\n0.250395 0.090719 0.124094 Li\n0.029531 0.265548 0.367521 Li\n0.467932 0.266670 0.365656 Li\n0.475224 0.269676 0.864926 Li\n0.529531 0.734452 0.632479 Li\n0.967932 0.733330 0.634344 Li\n0.975224 0.730324 0.135074 Li\n0.755243 0.915715 0.380604 Li\n0.750395 0.909281 0.875906 Li\n0.746198 0.350772 0.632762 Mn\n0.747790 0.353906 0.142797 Mn\n0.246198 0.649228 0.367238 Mn\n0.247790 0.646094 0.857203 Mn\n0.249968 0.406240 0.602120 P\n0.248956 0.408369 0.108940 P\n0.749968 0.593760 0.397880 P\n0.748956 0.591631 0.891060 P\n0.749935 0.037850 0.613696 C\n0.758658 0.043015 0.111904 C\n0.249935 0.962150 0.386304 C\n0.258658 0.956985 0.888096 C\n0.248509 0.108180 0.415321 O\n0.281526 0.098977 0.923050 O\n0.755849 0.079132 0.736644 O\n0.751897 0.078507 0.236929 O\n0.745126 0.141607 0.515545 O\n0.741278 0.151874 0.018541 O\n0.062276 0.313734 0.648502 O\n0.429570 0.307423 0.656015 O\n0.067073 0.303228 0.150566 O\n0.432446 0.318100 0.168010 O\n0.254845 0.416874 0.445204 O\n0.755174 0.424013 0.350255 O\n0.267285 0.421987 0.953008 O\n0.729226 0.425582 0.839644 O\n0.255174 0.575987 0.649745 O\n0.754845 0.583126 0.554796 O\n0.229226 0.574418 0.160356 O\n0.767285 0.578013 0.046992 O\n0.562276 0.686266 0.351498 O\n0.929570 0.692577 0.343985 O\n0.567073 0.696772 0.849434 O\n0.932446 0.681900 0.831990 O\n0.245126 0.858393 0.484455 O\n0.241278 0.848126 0.981459 O\n0.255849 0.920868 0.263356 O\n0.251897 0.921493 0.763071 O\n0.748509 0.891820 0.584679 O\n0.781526 0.901023 0.076950 O\n",
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"spacegroup": 4
},
{
"id": "mp-1236302",
"created_at": "2022-09-04T14:47:06.022870Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.981708 0.000000 0.000000\n0.000000 3.981708 0.000000\n0.000000 0.000000 14.993459\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.500000 0.325493 Li\n0.500000 0.500000 0.141562 Bi\n0.000000 0.000000 0.364421 Bi\n0.000000 0.000000 0.633919 Bi\n0.500000 0.500000 0.800185 Pb\n0.000000 0.000000 0.005140 W\n0.500000 0.500000 0.495399 Cl\n0.000000 0.000000 0.142933 O\n0.500000 0.000000 0.029759 O\n0.000000 0.500000 0.029759 O\n0.000000 0.000000 0.883356 O\n0.500000 0.000000 0.705273 O\n0.000000 0.500000 0.705273 O\n0.500000 0.000000 0.296898 O\n0.000000 0.500000 0.296898 O\n",
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],
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"density": 8.301570710605368,
"density_atomic": 0.0631030872600437,
"volume": 237.7062779541353,
"volume_molar": 9.543337769169918,
"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
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"formula_anonymous": "ABCDE3F8",
"energy": -97.26964186,
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"updated_at": "2021-11-28T01:37:54.089000Z",
"spacegroup": 99
},
{
"id": "mp-720216",
"created_at": "2022-09-04T14:47:05.131927Z",
"structure_string": "Ca3 Y9 Al18 Cr1 Si1 O48\n1.0\n10.499296 0.000000 0.000000\n-3.515298 9.895958 0.000000\n-3.474121 -4.923355 8.603483\nCa Y Al Cr Si O\n3 9 18 1 1 48\ndirect\n0.117974 0.870943 0.242291 Ca\n0.627923 0.252410 0.878030 Ca\n0.245053 0.617792 0.373065 Ca\n0.368536 0.742920 0.119292 Y\n0.754581 0.380775 0.627850 Y\n0.881449 0.130575 0.758585 Y\n0.748082 0.875435 0.121062 Y\n0.624749 0.372335 0.247954 Y\n0.874928 0.754114 0.629298 Y\n0.126652 0.248756 0.371612 Y\n0.373803 0.624513 0.747197 Y\n0.253598 0.127345 0.876580 Y\n0.373447 0.128047 0.251093 Al\n0.251295 0.377498 0.127053 Al\n0.498961 0.499539 0.498754 Al\n0.123731 0.748504 0.873611 Al\n0.750520 0.125697 0.371952 Al\n0.629499 0.750819 0.374061 Al\n0.001853 0.000746 0.002573 Al\n0.125458 0.374797 0.749744 Al\n0.001230 0.001038 0.502840 Al\n0.499244 0.501441 0.998986 Al\n0.004125 0.498364 0.498973 Al\n0.371172 0.249754 0.627970 Al\n0.873205 0.250290 0.124218 Al\n0.248973 0.872130 0.629853 Al\n0.500331 0.001815 0.000531 Al\n0.749960 0.625316 0.874736 Al\n0.626174 0.871070 0.749775 Al\n0.997397 0.497834 0.998175 Al\n0.495689 0.998663 0.499240 Cr\n0.874853 0.626518 0.249919 Si\n0.116220 0.694403 0.015702 O\n0.522679 0.320806 0.402751 O\n0.700069 0.581355 0.678958 O\n0.387422 0.982876 0.303749 O\n0.198751 0.520359 0.116129 O\n0.487579 0.809538 0.383388 O\n0.697668 0.119180 0.518556 O\n0.597494 0.981108 0.179576 O\n0.979194 0.600225 0.675161 O\n0.802499 0.322728 0.421201 O\n0.822322 0.921572 0.801255 O\n0.404416 0.383531 0.082209 O\n0.978680 0.380688 0.796969 O\n0.621022 0.599971 0.419009 O\n0.577784 0.699418 0.178178 O\n0.418255 0.119188 0.100171 O\n0.821350 0.903509 0.521594 O\n0.101556 0.180555 0.981030 O\n0.898305 0.075477 0.379321 O\n0.320275 0.799912 0.920259 O\n0.119264 0.418223 0.598911 O\n0.080634 0.179797 0.701237 O\n0.691068 0.497478 0.112001 O\n0.080404 0.900607 0.881918 O\n0.918223 0.098449 0.117151 O\n0.319962 0.519674 0.900372 O\n0.911033 0.807546 0.301565 O\n0.885436 0.584508 0.392176 O\n0.679540 0.201787 0.085863 O\n0.098594 0.918598 0.618891 O\n0.895943 0.821287 0.015938 O\n0.177322 0.099367 0.484514 O\n0.581560 0.882896 0.901229 O\n0.420783 0.303390 0.823618 O\n0.382542 0.399874 0.581344 O\n0.002044 0.610921 0.196283 O\n0.598291 0.618668 0.919380 O\n0.179976 0.082557 0.199802 O\n0.198978 0.678759 0.583135 O\n0.015546 0.395002 0.320735 O\n0.398226 0.015317 0.821744 O\n0.310884 0.890252 0.490442 O\n0.513894 0.193838 0.609629 O\n0.802645 0.482248 0.879008 O\n0.616472 0.012658 0.690480 O\n0.302617 0.415030 0.319811 O\n0.484883 0.678486 0.601425 O\n0.885250 0.298589 0.979354 O\n",
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"density_atomic": 0.0894947705664091,
"volume": 893.9069790746761,
"volume_molar": 6.729042067917593,
"formula_full": "Ca3 Y9 Al18 Cr1 Si1 O48",
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"spacegroup": 1
},
{
"id": "mp-720332",
"created_at": "2022-09-04T14:47:10.333937Z",
"structure_string": "Na5 Ca1 Al5 Fe1 Si12 O36\n1.0\n4.360039 4.803154 0.000000\n-4.360039 4.803154 0.000000\n0.000000 4.710959 15.178322\nNa Ca Al Fe Si O\n5 1 5 1 12 36\ndirect\n0.301272 0.700009 0.666647 Na\n0.696147 0.301613 0.834626 Na\n0.302758 0.697242 0.000000 Na\n0.698387 0.303853 0.165374 Na\n0.299991 0.698728 0.333353 Na\n0.698490 0.301510 0.500000 Ca\n0.905249 0.090010 0.670633 Al\n0.096019 0.902730 0.834876 Al\n0.903290 0.096710 0.000000 Al\n0.097270 0.903981 0.165124 Al\n0.909990 0.094751 0.329367 Al\n0.104125 0.895875 0.500000 Fe\n0.378562 0.197393 0.676474 Si\n0.804097 0.613980 0.663135 Si\n0.194457 0.382921 0.842616 Si\n0.614613 0.802363 0.826020 Si\n0.382413 0.195476 0.008474 Si\n0.804524 0.617587 0.991526 Si\n0.197637 0.385387 0.173980 Si\n0.617079 0.805543 0.157384 Si\n0.386020 0.195903 0.336865 Si\n0.802607 0.621438 0.323526 Si\n0.193965 0.374033 0.507309 Si\n0.625967 0.806035 0.492691 Si\n0.675910 0.630268 0.581188 O\n0.621996 0.110445 0.650170 O\n0.184293 0.033968 0.709732 O\n0.959567 0.809902 0.638945 O\n0.895586 0.372712 0.687898 O\n0.357864 0.344492 0.749833 O\n0.626220 0.656248 0.751845 O\n0.101197 0.623255 0.820147 O\n0.033475 0.184550 0.875158 O\n0.811501 0.965261 0.794028 O\n0.375850 0.899961 0.849268 O\n0.342354 0.359552 0.916510 O\n0.657112 0.638562 0.917360 O\n0.622928 0.101740 0.985339 O\n0.184559 0.034069 0.040959 O\n0.965931 0.815441 0.959041 O\n0.898260 0.377072 0.014661 O\n0.361438 0.342888 0.082640 O\n0.640448 0.657646 0.083490 O\n0.100039 0.624150 0.150732 O\n0.034739 0.188499 0.205972 O\n0.815450 0.966525 0.124842 O\n0.376745 0.898803 0.179853 O\n0.343752 0.373780 0.248155 O\n0.655508 0.642136 0.250167 O\n0.627288 0.104414 0.312102 O\n0.190098 0.040433 0.361055 O\n0.966032 0.815707 0.290268 O\n0.889555 0.378004 0.349830 O\n0.369732 0.324090 0.418812 O\n0.640333 0.656775 0.417959 O\n0.092224 0.603319 0.476865 O\n0.019871 0.192689 0.547381 O\n0.807311 0.980129 0.452619 O\n0.396681 0.907776 0.523135 O\n0.343225 0.359667 0.582041 O\n",
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{
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