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{
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"structure_string": "Sr2 H32 O20\n1.0\n6.342608 0.000000 0.000000\n0.000000 6.340569 0.000000\n0.000000 0.021961 11.161829\nSr H O\n2 32 20\ndirect\n0.006327 0.000765 0.253514 Sr\n0.993673 0.000765 0.753514 Sr\n0.451088 0.035701 0.374630 H\n0.389594 0.278873 0.356281 H\n0.607481 0.723873 0.355706 H\n0.688028 0.859827 0.467231 H\n0.278412 0.609673 0.355777 H\n0.035492 0.551456 0.374566 H\n0.723095 0.391351 0.356078 H\n0.860358 0.312665 0.467322 H\n0.392519 0.723873 0.855706 H\n0.311972 0.859827 0.967231 H\n0.548912 0.035701 0.874630 H\n0.610406 0.278873 0.856281 H\n0.276905 0.391351 0.856078 H\n0.139642 0.312665 0.967322 H\n0.721588 0.609673 0.855777 H\n0.964508 0.551456 0.874566 H\n0.610016 0.721375 0.646332 H\n0.547101 0.962001 0.627234 H\n0.385564 0.265215 0.655794 H\n0.314079 0.143554 0.537188 H\n0.720109 0.389116 0.646190 H\n0.961499 0.450441 0.627348 H\n0.263487 0.613716 0.655955 H\n0.142499 0.685811 0.537284 H\n0.614436 0.265215 0.155794 H\n0.685921 0.143554 0.037188 H\n0.452899 0.962001 0.127234 H\n0.389984 0.721375 0.146332 H\n0.736513 0.613716 0.155955 H\n0.857501 0.685811 0.037284 H\n0.038501 0.450441 0.127348 H\n0.279891 0.389116 0.146190 H\n0.494545 0.500343 0.321033 O\n0.505455 0.500343 0.821033 O\n0.497143 0.497715 0.686889 O\n0.502857 0.497715 0.186889 O\n0.329003 0.135653 0.381880 O\n0.670418 0.866761 0.377799 O\n0.136554 0.672338 0.382440 O\n0.867036 0.330762 0.377835 O\n0.329582 0.866761 0.877799 O\n0.670997 0.135653 0.881880 O\n0.132964 0.330762 0.877835 O\n0.863446 0.672338 0.882440 O\n0.671038 0.864042 0.621431 O\n0.326983 0.125358 0.626906 O\n0.862364 0.327324 0.620909 O\n0.122927 0.669654 0.626866 O\n0.673017 0.125358 0.126906 O\n0.328962 0.864042 0.121431 O\n0.877073 0.669654 0.126866 O\n0.137636 0.327324 0.120909 O\n",
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{
"id": "mp-768552",
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"structure_string": "Li9 Cr9 B9 O27\n1.0\n3.175726 0.000000 0.000000\n0.219023 14.254377 0.000000\n0.222603 7.120567 12.356912\nLi Cr B O\n9 9 9 27\ndirect\n0.055891 0.826157 0.744860 Li\n0.004748 0.428317 0.827582 Li\n0.012809 0.097398 0.773968 Li\n0.948597 0.745118 0.429106 Li\n0.970809 0.481690 0.413002 Li\n0.024185 0.105726 0.481991 Li\n0.983061 0.773720 0.129346 Li\n0.992279 0.412161 0.106660 Li\n0.010222 0.128638 0.097753 Li\n0.524161 0.868325 0.911974 Cr\n0.490653 0.570926 0.880860 Cr\n0.556750 0.879973 0.548568 Cr\n0.520757 0.219628 0.869085 Cr\n0.450091 0.549273 0.571756 Cr\n0.491811 0.263935 0.547282 Cr\n0.475094 0.911754 0.220171 Cr\n0.480867 0.546698 0.189766 Cr\n0.516550 0.188921 0.264490 Cr\n0.999476 0.665947 0.991335 B\n0.999283 0.666782 0.666982 B\n0.987755 0.343209 0.666783 B\n0.014380 0.990837 0.343152 B\n0.530026 0.015177 0.669113 B\n0.466882 0.668937 0.316353 B\n0.995742 0.333107 0.333931 B\n0.006868 0.999807 0.000458 B\n0.503584 0.315359 0.016224 B\n0.014794 0.914375 0.979694 O\n0.983225 0.576144 0.976526 O\n0.036462 0.770217 0.903216 O\n0.555600 0.910237 0.686981 O\n0.500389 0.402370 0.911266 O\n0.998592 0.589303 0.775627 O\n0.063830 0.774166 0.635472 O\n0.025721 0.105843 0.915211 O\n0.054780 0.975590 0.447440 O\n0.022419 0.326493 0.771244 O\n0.935554 0.636757 0.590046 O\n0.961561 0.903180 0.327028 O\n0.983272 0.254523 0.651111 O\n0.957621 0.447916 0.577599 O\n0.517498 0.030911 0.757730 O\n0.453493 0.687141 0.403225 O\n0.469856 0.562835 0.336042 O\n0.517214 0.101526 0.563213 O\n0.979465 0.979198 0.106402 O\n0.477467 0.757391 0.212058 O\n0.996662 0.327148 0.433964 O\n0.006462 0.239052 0.327815 O\n0.984386 0.433251 0.239956 O\n0.978634 0.650715 0.095420 O\n0.027079 0.094950 0.254362 O\n0.499306 0.335050 0.102588 O\n0.511140 0.211112 0.031742 O\n",
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"formula_full": "Li9 Cr9 B9 O27",
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{
"id": "mp-604295",
"created_at": "2022-09-04T14:40:56.089894Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.309462 0.000000 0.000000\n0.000000 9.042245 0.000000\n0.000000 8.914403 9.231492\nHg H Br N\n2 32 12 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.558798 0.806986 0.318155 H\n0.870401 0.044344 0.701848 H\n0.762529 0.839447 0.811521 H\n0.237471 0.160553 0.188479 H\n0.394342 0.485488 0.354157 H\n0.629599 0.044344 0.201848 H\n0.737471 0.839447 0.311521 H\n0.620680 0.253582 0.786274 H\n0.605658 0.514512 0.645843 H\n0.255547 0.596023 0.748775 H\n0.744453 0.403977 0.251225 H\n0.599432 0.406086 0.817039 H\n0.843640 0.891438 0.670258 H\n0.120680 0.746418 0.713726 H\n0.129599 0.955656 0.298152 H\n0.244453 0.596023 0.248775 H\n0.900568 0.406086 0.317039 H\n0.894342 0.514512 0.145843 H\n0.755547 0.403977 0.751225 H\n0.879320 0.253582 0.286274 H\n0.370401 0.955656 0.798152 H\n0.400568 0.593914 0.182961 H\n0.156360 0.108562 0.329742 H\n0.105658 0.485488 0.854157 H\n0.379320 0.746418 0.213726 H\n0.343640 0.108562 0.829742 H\n0.941202 0.806986 0.818155 H\n0.441202 0.193014 0.681845 H\n0.058798 0.193014 0.181845 H\n0.099432 0.593914 0.682961 H\n0.656360 0.891438 0.170258 H\n0.262529 0.160553 0.688479 H\n0.176239 0.131859 0.500979 Br\n0.502257 0.280458 0.220585 Br\n0.627992 0.320322 0.502961 Br\n0.002257 0.719542 0.279415 Br\n0.823761 0.868141 0.499021 Br\n0.497743 0.719542 0.779415 Br\n0.323761 0.131859 0.000979 Br\n0.872008 0.320322 0.002961 Br\n0.997743 0.280458 0.720585 Br\n0.372008 0.679678 0.497039 Br\n0.676239 0.868141 0.999021 Br\n0.127992 0.679678 0.997039 Br\n0.354915 0.605083 0.250518 N\n0.145085 0.605083 0.750518 N\n0.354806 0.104807 0.750209 N\n0.854806 0.895193 0.749791 N\n0.645194 0.895193 0.249791 N\n0.145194 0.104807 0.250209 N\n0.645085 0.394917 0.749482 N\n0.854915 0.394917 0.249482 N\n",
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"elements": [
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],
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"formula_full": "Hg2 H32 Br12 N8",
"formula_reduced": "HgH16(Br3N2)2",
"formula_anonymous": "AB4C6D16",
"energy": -232.70168793,
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"spacegroup": 14
},
{
"id": "mp-24392",
"created_at": "2022-09-04T14:40:54.731450Z",
"structure_string": "Ca4 Al4 Fe2 Si8 B2 H2 O32\n1.0\n7.199548 0.000000 0.000000\n-1.303364 -8.988544 0.000000\n-2.041511 0.045588 -9.101845\nCa Al Fe Si B H O\n4 4 2 8 2 2 32\ndirect\n0.814065 0.919083 0.099569 Ca\n0.185935 0.080917 0.900431 Ca\n0.251711 0.607124 0.347113 Ca\n0.748289 0.392876 0.652887 Ca\n0.351497 0.420913 0.064177 Al\n0.052570 0.254222 0.199882 Al\n0.947430 0.745778 0.800118 Al\n0.648503 0.579087 0.935823 Al\n0.232526 0.890861 0.586895 Fe\n0.767474 0.109139 0.413105 Fe\n0.358204 0.768651 0.020861 Si\n0.219847 0.523508 0.724766 Si\n0.791953 0.765621 0.450687 Si\n0.208047 0.234379 0.549313 Si\n0.696028 0.010277 0.744292 Si\n0.780153 0.476492 0.275234 Si\n0.303972 0.989723 0.255708 Si\n0.641796 0.231349 0.979139 Si\n0.537951 0.711878 0.634753 B\n0.462049 0.288122 0.365247 B\n0.989601 0.374926 0.958466 H\n0.010399 0.625074 0.041534 H\n0.875189 0.933709 0.843274 O\n0.324752 0.353333 0.253845 O\n0.204319 0.821961 0.878225 O\n0.795681 0.178039 0.121775 O\n0.277835 0.615516 0.101505 O\n0.722165 0.384484 0.898495 O\n0.564446 0.754661 0.983696 O\n0.435554 0.245339 0.016304 O\n0.400149 0.913373 0.135253 O\n0.599851 0.086627 0.864747 O\n0.238089 0.861930 0.366294 O\n0.761911 0.138070 0.633706 O\n0.124811 0.066291 0.156726 O\n0.675248 0.646667 0.746155 O\n0.096775 0.321956 0.006902 O\n0.903225 0.678044 0.993098 O\n0.049480 0.189551 0.396520 O\n0.950520 0.810449 0.603480 O\n0.226133 0.097125 0.661264 O\n0.773867 0.902875 0.338736 O\n0.416810 0.309510 0.511372 O\n0.583190 0.690490 0.488628 O\n0.134077 0.369527 0.628266 O\n0.469238 0.125228 0.341277 O\n0.021185 0.565665 0.754837 O\n0.978815 0.434335 0.245163 O\n0.329664 0.640415 0.618158 O\n0.670336 0.359585 0.381842 O\n0.380168 0.496831 0.873158 O\n0.619832 0.503169 0.126842 O\n0.530762 0.874772 0.658723 O\n0.865923 0.630473 0.371734 O\n",
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"formula_full": "Ca4 Al4 Fe2 Si8 B2 H2 O32",
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{
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"structure_string": "Mg4 B48 C2\n1.0\n8.965906 0.000000 0.000000\n0.000000 8.965906 0.000000\n0.000000 0.000000 5.089139\nMg B C\n4 48 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.250000 Mg\n0.598431 0.805870 0.082916 B\n0.759039 0.077690 0.915348 B\n0.615784 0.371656 0.875736 B\n0.751519 0.735219 0.915079 B\n0.251519 0.764781 0.415079 B\n0.401569 0.194130 0.082916 B\n0.264781 0.751519 0.084921 B\n0.730855 0.407168 0.587507 B\n0.922310 0.759039 0.084652 B\n0.325280 0.920464 0.598591 B\n0.240961 0.922310 0.915348 B\n0.907168 0.230855 0.912493 B\n0.735219 0.248481 0.084921 B\n0.384216 0.628344 0.875736 B\n0.077690 0.240961 0.084652 B\n0.422310 0.740961 0.584652 B\n0.901569 0.305870 0.582916 B\n0.235219 0.251519 0.584921 B\n0.115784 0.128344 0.375736 B\n0.805870 0.401569 0.917084 B\n0.628344 0.615784 0.124264 B\n0.769145 0.907168 0.087507 B\n0.748481 0.235219 0.415079 B\n0.740961 0.577690 0.415348 B\n0.092832 0.769145 0.912493 B\n0.259039 0.422310 0.415348 B\n0.407168 0.269145 0.412493 B\n0.248481 0.264781 0.915079 B\n0.884216 0.871656 0.375736 B\n0.579536 0.174720 0.901409 B\n0.420464 0.825280 0.901409 B\n0.694130 0.901569 0.417084 B\n0.577690 0.259039 0.584652 B\n0.871656 0.115784 0.624264 B\n0.305870 0.098431 0.417084 B\n0.592832 0.730855 0.412493 B\n0.079536 0.325280 0.401409 B\n0.371656 0.384216 0.124264 B\n0.920464 0.674720 0.401409 B\n0.269145 0.592832 0.587507 B\n0.098431 0.694130 0.582916 B\n0.194130 0.598431 0.917084 B\n0.764781 0.748481 0.584921 B\n0.230855 0.092832 0.087507 B\n0.174720 0.420464 0.098591 B\n0.128344 0.884216 0.624264 B\n0.825280 0.579536 0.098591 B\n0.674720 0.079536 0.598591 B\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
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{
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"structure_string": "Al36 O18\n1.0\n5.704650 0.015562 -0.055641\n2.866135 4.875769 0.027300\n-0.483745 0.546659 49.776383\nAl O\n36 18\ndirect\n0.456356 0.512882 0.999821 Al\n0.956689 0.513055 0.999727 Al\n0.457695 0.013401 0.999069 Al\n0.139051 0.165409 0.046722 Al\n0.133806 0.665583 0.047188 Al\n0.635227 0.669247 0.046629 Al\n0.635717 0.165875 0.046872 Al\n0.314576 0.321218 0.093093 Al\n0.314686 0.821177 0.092989 Al\n0.812442 0.821467 0.093421 Al\n0.814552 0.321792 0.092192 Al\n0.989384 0.477989 0.139746 Al\n0.493666 0.473814 0.139611 Al\n0.488684 0.975752 0.140144 Al\n0.989454 0.980494 0.139675 Al\n0.169270 0.133955 0.186750 Al\n0.665888 0.130867 0.186437 Al\n0.668672 0.634698 0.186734 Al\n0.169035 0.634300 0.184494 Al\n0.846773 0.286809 0.231701 Al\n0.340587 0.783637 0.231554 Al\n0.349931 0.297734 0.232688 Al\n0.852877 0.787637 0.231843 Al\n0.946004 0.378929 0.280072 Al\n0.474300 0.983569 0.292359 Al\n0.439114 0.463535 0.310438 Al\n0.991970 0.975137 0.328468 Al\n0.279286 0.726566 0.374083 Al\n0.810735 0.298918 0.386834 Al\n0.675847 0.840563 0.392744 Al\n0.250151 0.393023 0.419662 Al\n0.218833 0.955327 0.437815 Al\n0.163946 0.674911 0.480399 Al\n0.538087 0.122781 0.479043 Al\n0.896353 0.394233 0.485986 Al\n0.957003 0.013097 0.000139 Al\n0.242049 0.406316 0.286893 O\n0.528210 0.958618 0.256173 O\n0.645082 0.602981 0.299839 O\n0.137317 0.054249 0.301780 O\n0.657629 0.090845 0.316416 O\n0.236531 0.629804 0.338439 O\n0.022741 0.074244 0.362032 O\n0.642352 0.618404 0.367702 O\n0.042464 0.665873 0.393250 O\n0.551523 0.209259 0.394320 O\n0.416697 0.796057 0.407805 O\n0.991993 0.275374 0.417378 O\n0.183243 0.652946 0.443862 O\n0.435425 0.107295 0.445215 O\n0.077621 0.032453 0.473866 O\n0.796713 0.773434 0.486966 O\n0.572238 0.430379 0.484484 O\n0.219972 0.344415 0.496069 O\n",
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"structure_string": "Fe18 O18 F18\n1.0\n3.088596 0.000000 0.000000\n0.000000 14.133181 0.000000\n0.000000 0.024703 14.135520\nFe O F\n18 18 18\ndirect\n0.000000 0.013995 0.993550 Fe\n0.000000 0.987838 0.670618 Fe\n0.000000 0.985867 0.340957 Fe\n0.500000 0.832364 0.821345 Fe\n0.500000 0.840194 0.511489 Fe\n0.500000 0.845088 0.172228 Fe\n0.000000 0.653855 0.999647 Fe\n0.000000 0.675511 0.667655 Fe\n0.000000 0.660576 0.331780 Fe\n0.500000 0.485225 0.499769 Fe\n0.500000 0.516763 0.828401 Fe\n0.500000 0.512810 0.169187 Fe\n0.000000 0.321185 0.001144 Fe\n0.000000 0.333936 0.655520 Fe\n0.000000 0.329440 0.345156 Fe\n0.500000 0.169853 0.842918 Fe\n0.500000 0.176858 0.503293 Fe\n0.500000 0.162673 0.154580 Fe\n0.500000 0.939758 0.736826 O\n0.500000 0.929836 0.399711 O\n0.000000 0.900826 0.565790 O\n0.000000 0.900830 0.229482 O\n0.000000 0.769285 0.771459 O\n0.500000 0.731163 0.597740 O\n0.500000 0.602194 0.723717 O\n0.500000 0.604739 0.067321 O\n0.000000 0.566258 0.896166 O\n0.000000 0.564036 0.236783 O\n0.000000 0.437734 0.429647 O\n0.500000 0.400061 0.605786 O\n0.500000 0.264052 0.395778 O\n0.500000 0.269817 0.067610 O\n0.000000 0.234131 0.895155 O\n0.000000 0.228177 0.568066 O\n0.000000 0.095842 0.103867 O\n0.500000 0.062763 0.929037 O\n0.500000 0.930510 0.059639 F\n0.000000 0.897112 0.904332 F\n0.000000 0.764462 0.427831 F\n0.000000 0.771834 0.103245 F\n0.500000 0.736831 0.940242 F\n0.500000 0.732395 0.265559 F\n0.500000 0.604350 0.405202 F\n0.000000 0.564030 0.558540 F\n0.000000 0.428497 0.772279 F\n0.000000 0.436914 0.101487 F\n0.500000 0.399814 0.936904 F\n0.500000 0.394417 0.261480 F\n0.500000 0.266880 0.731806 F\n0.000000 0.230382 0.231693 F\n0.000000 0.105927 0.761684 F\n0.000000 0.098060 0.436208 F\n0.500000 0.064672 0.600504 F\n0.500000 0.067382 0.272184 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.400472534505764,
"density_atomic": 0.08751468720352827,
"volume": 617.0392847821653,
"volume_molar": 6.881291532236898,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.68568554,
"energy_per_atom": -7.14232751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.39568554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.2432278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.720000Z",
"spacegroup": 6
}
]
}