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{
"id": "mp-2611",
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"structure_string": "Ba2 Ge4\n1.0\n-2.413140 2.413140 7.455612\n2.413140 -2.413140 7.455612\n2.413140 2.413140 -7.455612\nBa Ge\n2 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.833121 0.333121 0.500000 Ge\n0.083121 0.083121 0.000000 Ge\n0.666879 0.166879 0.500000 Ge\n0.916879 0.916879 0.000000 Ge\n",
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{
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{
"id": "mp-614325",
"created_at": "2022-09-04T14:39:59.577242Z",
"structure_string": "Re2 Pt1 C12 O12\n1.0\n6.539724 0.000000 0.000000\n0.246161 7.267514 0.000000\n0.814703 3.195424 9.623236\nRe Pt C O\n2 1 12 12\ndirect\n0.787117 0.885688 0.269393 Re\n0.212883 0.114312 0.730607 Re\n0.000000 0.000000 0.000000 Pt\n0.317846 0.332357 0.788777 C\n0.910331 0.113706 0.301057 C\n0.089669 0.886294 0.698943 C\n0.682154 0.667643 0.211223 C\n0.892529 0.256258 0.963908 C\n0.445031 0.944962 0.818570 C\n0.960662 0.267502 0.663124 C\n0.039338 0.732498 0.336876 C\n0.554969 0.055038 0.181430 C\n0.361072 0.199145 0.549220 C\n0.107471 0.743742 0.036092 C\n0.638928 0.800855 0.450780 C\n0.018543 0.755372 0.677676 O\n0.454080 0.251877 0.441505 O\n0.171475 0.586741 0.059966 O\n0.378895 0.458355 0.820825 O\n0.185760 0.645151 0.378016 O\n0.981457 0.244628 0.322324 O\n0.828525 0.413259 0.940034 O\n0.621105 0.541645 0.179175 O\n0.581330 0.848615 0.868347 O\n0.418670 0.151385 0.131653 O\n0.545920 0.748123 0.558495 O\n0.814240 0.354849 0.621984 O\n",
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"elements": [
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"O"
],
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"volume": 457.36869279103814,
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"formula_full": "Re2 Pt1 C12 O12",
"formula_reduced": "Re2Pt(CO)12",
"formula_anonymous": "AB2C12D12",
"energy": -227.53671584,
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"is_magnetic": false,
"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:34:53.596000Z",
"spacegroup": 2
},
{
"id": "mp-540575",
"created_at": "2022-09-04T14:39:58.974030Z",
"structure_string": "Zn2 Hg4 H28 C8 N12 O26\n1.0\n3.309833 8.991152 0.000000\n-3.309833 8.991152 0.000000\n0.000000 1.451201 16.441166\nZn Hg H C N O\n2 4 28 8 12 26\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.792704 0.521486 0.085867 Hg\n0.478514 0.207296 0.414133 Hg\n0.207296 0.478514 0.914133 Hg\n0.521486 0.792704 0.585867 Hg\n0.199668 0.888256 0.252101 H\n0.111744 0.800332 0.247899 H\n0.800332 0.111744 0.747899 H\n0.888256 0.199668 0.752101 H\n0.183799 0.648540 0.092607 H\n0.351460 0.816201 0.407393 H\n0.816201 0.351460 0.907393 H\n0.648540 0.183799 0.592607 H\n0.934873 0.795908 0.086826 H\n0.204092 0.065127 0.413174 H\n0.065127 0.204092 0.913174 H\n0.795908 0.934873 0.586826 H\n0.933633 0.086885 0.161921 H\n0.913115 0.066367 0.338079 H\n0.066367 0.913115 0.838079 H\n0.086885 0.933633 0.661921 H\n0.702488 0.258965 0.123166 H\n0.741035 0.297512 0.376834 H\n0.297512 0.741035 0.876834 H\n0.258965 0.702488 0.623166 H\n0.579280 0.985957 0.129206 H\n0.014043 0.420720 0.370794 H\n0.420720 0.014043 0.870794 H\n0.985957 0.579280 0.629206 H\n0.751060 0.832801 0.196105 H\n0.167199 0.248940 0.303895 H\n0.248940 0.167199 0.803895 H\n0.832801 0.751060 0.696105 H\n0.480467 0.724844 0.054640 C\n0.275156 0.519533 0.445360 C\n0.519533 0.275156 0.945360 C\n0.724844 0.480467 0.554640 C\n0.110442 0.324282 0.103787 C\n0.675718 0.889558 0.396213 C\n0.889558 0.675718 0.896213 C\n0.324282 0.110442 0.603787 C\n0.306197 0.833394 0.035896 N\n0.166606 0.693803 0.464104 N\n0.693803 0.166606 0.964104 N\n0.833394 0.306197 0.535896 N\n0.290549 0.212626 0.114285 N\n0.787374 0.709451 0.385715 N\n0.709451 0.787374 0.885715 N\n0.212626 0.290549 0.614285 N\n0.593111 0.609020 0.282860 N\n0.390980 0.406889 0.217140 N\n0.406889 0.390980 0.717140 N\n0.609020 0.593111 0.782860 N\n0.065403 0.934597 0.250000 O\n0.934597 0.065403 0.750000 O\n0.940979 0.250310 0.943913 O\n0.749690 0.059021 0.556087 O\n0.059021 0.749690 0.056087 O\n0.250310 0.940979 0.443913 O\n0.853628 0.175947 0.111300 O\n0.824053 0.146372 0.388700 O\n0.146372 0.824053 0.888700 O\n0.175947 0.853628 0.611300 O\n0.734842 0.847619 0.137451 O\n0.152381 0.265158 0.362549 O\n0.265158 0.152381 0.862549 O\n0.847619 0.734842 0.637451 O\n0.553234 0.575269 0.353136 O\n0.424731 0.446766 0.146864 O\n0.446766 0.424731 0.646864 O\n0.575269 0.553234 0.853136 O\n0.447546 0.793862 0.248688 O\n0.206138 0.552454 0.251312 O\n0.552454 0.206138 0.751312 O\n0.793862 0.447546 0.748688 O\n0.775590 0.457389 0.249091 O\n0.542611 0.224410 0.250909 O\n0.224410 0.542611 0.750909 O\n0.457389 0.775590 0.749091 O\n",
"nsites": 80,
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"elements": [
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"Hg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Hg-N-O-Zn",
"density": 2.7856039659261604,
"density_atomic": 0.08175342490894837,
"volume": 978.5522758110596,
"volume_molar": 7.36622443244068,
"formula_full": "Zn2 Hg4 H28 C8 N12 O26",
"formula_reduced": "ZnHg2H14C4N6O13",
"formula_anonymous": "AB2C4D6E13F14",
"energy": -466.61533805,
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"spacegroup": 15
},
{
"id": "mp-560316",
"created_at": "2022-09-04T14:39:58.976132Z",
"structure_string": "Hg9 S3 O18\n1.0\n3.589570 -6.217318 0.000000\n3.589570 6.217318 0.000000\n0.000000 0.000000 10.644780\nHg S O\n9 3 18\ndirect\n0.498925 0.193593 0.673492 Hg\n0.501075 0.694668 0.659841 Hg\n0.305332 0.806407 0.993175 Hg\n0.703338 0.000000 0.333333 Hg\n0.694668 0.501075 0.340159 Hg\n0.806407 0.305332 0.006825 Hg\n0.296662 0.296662 0.000000 Hg\n0.000000 0.703338 0.666667 Hg\n0.193593 0.498925 0.326508 Hg\n0.000000 0.228337 0.666667 S\n0.771663 0.771663 0.000000 S\n0.228337 0.000000 0.333333 S\n0.121358 0.411758 0.576313 O\n0.143756 0.472860 0.045464 O\n0.709600 0.588242 0.090353 O\n0.153366 0.188126 0.739880 O\n0.290400 0.878642 0.242980 O\n0.856244 0.329104 0.287870 O\n0.527140 0.670896 0.378797 O\n0.670896 0.527140 0.621203 O\n0.034759 0.846634 0.406546 O\n0.811874 0.965241 0.073213 O\n0.588242 0.709600 0.909647 O\n0.965241 0.811874 0.926787 O\n0.846634 0.034759 0.593454 O\n0.329104 0.856244 0.712130 O\n0.472860 0.143756 0.954536 O\n0.411758 0.121358 0.423687 O\n0.188126 0.153366 0.260120 O\n0.878642 0.290400 0.757020 O\n",
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"density": 7.652101162328706,
"density_atomic": 0.063140651834421,
"volume": 475.1297164095092,
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"formula_full": "Hg9 S3 O18",
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"spacegroup": 152
},
{
"id": "mp-1197946",
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"structure_string": "Zn2 H12 S8 O32\n1.0\n5.135299 0.000000 0.000000\n0.000000 15.507206 0.000000\n-1.834550 0.000000 8.394066\nZn H S O\n2 12 8 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.302917 0.980623 0.628237 H\n0.697083 0.480623 0.871763 H\n0.697083 0.019377 0.371763 H\n0.302917 0.519377 0.128237 H\n0.412206 0.737259 0.836522 H\n0.587794 0.237259 0.663478 H\n0.587794 0.262741 0.163478 H\n0.412206 0.762741 0.336522 H\n0.811381 0.739475 0.691952 H\n0.188619 0.239475 0.808048 H\n0.188619 0.260525 0.308048 H\n0.811381 0.760525 0.191952 H\n0.432571 0.087940 0.782231 S\n0.567429 0.587940 0.717769 S\n0.567429 0.912060 0.217769 S\n0.432571 0.412060 0.282231 S\n0.123587 0.837443 0.755275 S\n0.876413 0.337443 0.744725 S\n0.876413 0.162557 0.244725 S\n0.123587 0.662557 0.255275 S\n0.399308 0.181324 0.745813 O\n0.600692 0.681324 0.754187 O\n0.600692 0.818676 0.254187 O\n0.399308 0.318676 0.245813 O\n0.286746 0.062196 0.903315 O\n0.713254 0.562196 0.596685 O\n0.713254 0.937804 0.096685 O\n0.286746 0.437804 0.403315 O\n0.714437 0.063266 0.822960 O\n0.285563 0.563266 0.677040 O\n0.285563 0.936734 0.177040 O\n0.714437 0.436734 0.322960 O\n0.303879 0.045769 0.618646 O\n0.696121 0.545769 0.881354 O\n0.696121 0.954231 0.381354 O\n0.303879 0.454231 0.118646 O\n0.972240 0.892438 0.840097 O\n0.027760 0.392438 0.659903 O\n0.027760 0.107562 0.159903 O\n0.972240 0.607562 0.340097 O\n0.287686 0.878379 0.659407 O\n0.712314 0.378379 0.840593 O\n0.712314 0.121621 0.340593 O\n0.287686 0.621621 0.159407 O\n0.293822 0.778754 0.883990 O\n0.706178 0.278754 0.616010 O\n0.706178 0.221246 0.116010 O\n0.293822 0.721246 0.383990 O\n0.933999 0.777065 0.640488 O\n0.066001 0.277065 0.859512 O\n0.066001 0.222935 0.359512 O\n0.933999 0.722935 0.140488 O\n",
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"density": 2.264087254899889,
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"formula_full": "Zn2 H12 S8 O32",
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},
{
"id": "mp-1189017",
"created_at": "2022-09-04T14:40:03.344347Z",
"structure_string": "Gd10 Al4 Co4\n1.0\n7.105302 0.000000 0.000000\n0.000000 14.189349 0.000000\n0.000000 0.000000 4.160861\nGd Al Co\n10 4 4\ndirect\n0.847519 0.089423 0.500000 Gd\n0.152481 0.910577 0.500000 Gd\n0.347519 0.410577 0.500000 Gd\n0.652481 0.589423 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Gd\n0.442139 0.756902 0.000000 Gd\n0.557861 0.243098 0.000000 Gd\n0.942139 0.743098 0.000000 Gd\n0.057861 0.256902 0.000000 Gd\n0.709073 0.867213 0.500000 Al\n0.290927 0.132787 0.500000 Al\n0.209073 0.632787 0.500000 Al\n0.790927 0.367213 0.500000 Al\n0.880296 0.941189 0.000000 Co\n0.119704 0.058811 0.000000 Co\n0.380296 0.558811 0.000000 Co\n0.619704 0.441189 0.000000 Co\n",
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"formula_full": "Gd10 Al4 Co4",
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},
{
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