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{
"id": "mp-1104386",
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"structure_string": "Li6 P1 Cl1 O5\n1.0\n0.000000 4.168891 4.168891\n4.168891 0.000000 4.168891\n4.168892 4.168891 0.000000\nLi P Cl O\n6 1 1 5\ndirect\n0.982789 0.517211 0.982789 Li\n0.517211 0.982789 0.982789 Li\n0.517211 0.517211 0.982789 Li\n0.517211 0.982789 0.517211 Li\n0.982789 0.982789 0.517211 Li\n0.982789 0.517211 0.517211 Li\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 Cl\n0.824012 0.391996 0.391996 O\n0.391996 0.824012 0.391996 O\n0.391996 0.391996 0.391996 O\n0.391996 0.391996 0.824012 O\n0.750000 0.750000 0.750000 O\n",
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{
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"structure_string": "Al40 O60\n1.0\n10.144626 0.210893 0.739507\n0.199297 10.433573 0.168236\n0.768376 0.180047 10.593788\nAl O\n40 60\ndirect\n0.302365 0.644094 0.314561 Al\n0.437914 0.027219 0.535877 Al\n0.639057 0.646803 0.660588 Al\n0.893892 0.764680 0.927001 Al\n0.452028 0.873740 0.787942 Al\n0.915162 0.760033 0.688851 Al\n0.364263 0.322098 0.469878 Al\n0.111289 0.977508 0.953963 Al\n0.259031 0.768335 0.998984 Al\n0.836405 0.448296 0.553165 Al\n0.808487 0.760801 0.296760 Al\n0.714298 0.274409 0.109044 Al\n0.950392 0.107344 0.295361 Al\n0.414258 0.779046 0.482316 Al\n0.181232 0.802772 0.691717 Al\n0.064378 0.227943 0.050418 Al\n0.934459 0.393357 0.895872 Al\n0.674637 0.245121 0.408570 Al\n0.667065 0.976583 0.349858 Al\n0.406905 0.285983 0.064966 Al\n0.288192 0.172729 0.271161 Al\n0.833920 0.002848 0.086425 Al\n0.548037 0.794365 0.015279 Al\n0.299288 0.887343 0.212373 Al\n0.120959 0.528602 0.559172 Al\n0.995265 0.212862 0.500124 Al\n0.737945 0.942645 0.582022 Al\n0.457945 0.557230 0.945010 Al\n0.610458 0.513445 0.368381 Al\n0.728534 0.610596 0.071927 Al\n0.199280 0.483310 0.022757 Al\n0.673314 0.396631 0.860027 Al\n0.253249 0.457505 0.736993 Al\n0.110551 0.408724 0.328590 Al\n0.139191 0.231463 0.748962 Al\n0.028390 0.642137 0.153891 Al\n0.445471 0.181879 0.785658 Al\n0.145479 0.937765 0.464563 Al\n0.523970 0.052276 0.042814 Al\n0.752823 0.201893 0.697451 Al\n0.751937 0.898269 0.206516 O\n0.543028 0.936094 0.904498 O\n0.490902 0.757576 0.643810 O\n0.589217 0.538590 0.798401 O\n0.088377 0.382158 0.969043 O\n0.084034 0.165661 0.620617 O\n0.361177 0.155452 0.467776 O\n0.827356 0.316940 0.783358 O\n0.986249 0.073939 0.133234 O\n0.300451 0.717051 0.162241 O\n0.443576 0.029643 0.706329 O\n0.990955 0.040382 0.440860 O\n0.796312 0.043459 0.683916 O\n0.798335 0.277004 0.530941 O\n0.504846 0.912281 0.410683 O\n0.551828 0.618720 0.063328 O\n0.762863 0.861994 0.435313 O\n0.884342 0.275298 0.034204 O\n0.786444 0.492071 0.946293 O\n0.453739 0.168627 0.183284 O\n0.900000 0.654675 0.061991 O\n0.216828 0.865326 0.839117 O\n0.143482 0.651266 0.007076 O\n0.589991 0.339114 0.011623 O\n0.291147 0.903513 0.575703 O\n0.193047 0.634763 0.668659 O\n0.694040 0.545622 0.514891 O\n0.088199 0.486022 0.184109 O\n0.307286 0.274850 0.748225 O\n0.421181 0.737235 0.911976 O\n0.770117 0.122712 0.305998 O\n0.358537 0.451661 0.074496 O\n0.168429 0.559765 0.390521 O\n0.076609 0.403603 0.746842 O\n0.721113 0.771297 0.981405 O\n0.267365 0.799775 0.382136 O\n0.692533 0.358431 0.262364 O\n0.276262 0.434445 0.569537 O\n0.213122 0.920013 0.068500 O\n0.454040 0.625302 0.392344 O\n0.979325 0.741256 0.279379 O\n0.217639 0.228479 0.124326 O\n0.946686 0.917811 0.969353 O\n0.594395 0.267694 0.753283 O\n0.008490 0.404155 0.498843 O\n0.225814 0.018047 0.311650 O\n0.015703 0.255939 0.327841 O\n0.535304 0.360433 0.454538 O\n0.319840 0.510458 0.865115 O\n0.048462 0.852175 0.601930 O\n0.852563 0.550210 0.684446 O\n0.740311 0.787874 0.670263 O\n0.713322 0.624732 0.258646 O\n0.470492 0.907296 0.137937 O\n0.428421 0.161026 0.950109 O\n0.106786 0.137741 0.896706 O\n0.948176 0.622479 0.582744 O\n0.622996 0.078548 0.502837 O\n0.268150 0.328972 0.339417 O\n0.693278 0.102248 0.060233 O\n",
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"elements": [
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"density_atomic": 0.08971273384846919,
"volume": 1114.6689629245575,
"volume_molar": 6.712693395534908,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
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"energy": -745.91467548,
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"updated_at": "2021-11-28T01:35:37.483000Z",
"spacegroup": 1
},
{
"id": "mp-1034348",
"created_at": "2022-09-04T14:42:47.126441Z",
"structure_string": "Mg14 Sn1 Bi1 O16\n1.0\n8.825748 0.000000 -0.000000\n0.000000 8.973374 0.000000\n-0.000000 0.000000 4.503879\nMg Sn Bi O\n14 1 1 16\ndirect\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.245216 0.500000 Mg\n-0.000000 0.754784 0.500000 Mg\n0.500000 0.248977 0.500000 Mg\n0.500000 0.751023 0.500000 Mg\n0.261310 -0.000000 0.500000 Mg\n0.264114 0.500000 0.500000 Mg\n0.738690 -0.000000 0.500000 Mg\n0.735886 0.500000 0.500000 Mg\n0.263071 0.246543 0.000000 Mg\n0.263071 0.753457 0.000000 Mg\n0.736929 0.246543 -0.000000 Mg\n0.736929 0.753457 -0.000000 Mg\n-0.000000 -0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Bi\n0.273012 -0.000000 0.000000 O\n0.271646 0.500000 -0.000000 O\n0.726988 -0.000000 -0.000000 O\n0.728354 0.500000 -0.000000 O\n0.249277 0.249439 0.500000 O\n0.249277 0.750561 0.500000 O\n0.750723 0.249439 0.500000 O\n0.750723 0.750561 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.245749 -0.000000 O\n0.000000 0.754251 0.000000 O\n0.500000 0.250110 0.000000 O\n0.500000 0.749890 -0.000000 O\n",
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"elements": [
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],
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"density": 4.301341626042004,
"density_atomic": 0.08971312234486548,
"volume": 356.6925234971654,
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"formula_full": "Mg14 Sn1 Bi1 O16",
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"energy": -192.37439866,
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"updated_at": "2021-11-28T01:35:50.096000Z",
"spacegroup": 47
},
{
"id": "mp-531960",
"created_at": "2022-09-04T14:42:55.493076Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.236942 0.000000 3.023550\n1.745648 4.937437 3.023550\n0.022912 0.016201 30.195819\nZn Fe O\n10 20 40\ndirect\n0.001389 0.001389 0.999167 Zn\n0.999596 0.999596 0.200243 Zn\n0.626171 0.626171 0.024297 Zn\n0.249332 0.249332 0.250401 Zn\n0.001544 0.001544 0.399074 Zn\n0.249746 0.249746 0.450153 Zn\n0.001712 0.001712 0.598973 Zn\n0.000532 0.000532 0.799681 Zn\n0.250894 0.250894 0.649464 Zn\n0.248584 0.248584 0.850850 Zn\n0.246885 0.246885 0.051869 Fe\n0.122942 0.625068 0.125384 Fe\n0.625068 0.122942 0.125384 Fe\n0.625068 0.625068 0.125384 Fe\n0.124669 0.625051 0.325046 Fe\n0.625051 0.124669 0.325046 Fe\n0.624298 0.624298 0.225421 Fe\n0.625051 0.625051 0.325046 Fe\n0.124797 0.625847 0.524702 Fe\n0.625847 0.124797 0.524702 Fe\n0.624654 0.624654 0.425208 Fe\n0.625847 0.625847 0.524702 Fe\n0.124787 0.625285 0.724928 Fe\n0.625285 0.124787 0.724928 Fe\n0.625511 0.625511 0.624693 Fe\n0.625285 0.625285 0.724928 Fe\n0.120007 0.625928 0.925628 Fe\n0.625928 0.120007 0.925628 Fe\n0.623932 0.623932 0.825641 Fe\n0.625928 0.625928 0.925628 Fe\n0.373402 0.373402 0.079594 O\n0.386254 0.386254 0.168247 O\n0.373402 0.855224 0.079594 O\n0.855224 0.373402 0.079594 O\n0.384953 0.384953 0.277224 O\n0.406468 0.864345 0.172968 O\n0.864345 0.406468 0.172968 O\n0.385719 0.385719 0.368569 O\n0.384953 0.843971 0.277224 O\n0.863699 0.863699 0.081781 O\n0.843971 0.384953 0.277224 O\n0.864345 0.864345 0.172968 O\n0.385473 0.385473 0.476996 O\n0.407533 0.865643 0.372236 O\n0.865643 0.407533 0.372236 O\n0.386370 0.386370 0.568178 O\n0.385473 0.844073 0.476996 O\n0.865003 0.865003 0.280998 O\n0.844073 0.385473 0.476996 O\n0.865643 0.865643 0.372236 O\n0.386775 0.386775 0.676419 O\n0.407899 0.866337 0.571885 O\n0.866337 0.407899 0.571885 O\n0.385309 0.385309 0.768815 O\n0.866371 0.866371 0.480177 O\n0.386775 0.844354 0.676419 O\n0.844354 0.386775 0.676419 O\n0.866337 0.866337 0.571885 O\n0.406832 0.864949 0.772654 O\n0.385902 0.385902 0.877443 O\n0.864949 0.406832 0.772654 O\n0.378220 0.378220 0.973068 O\n0.865915 0.865915 0.680451 O\n0.385902 0.840980 0.877443 O\n0.840980 0.385902 0.877443 O\n0.864949 0.864949 0.772654 O\n0.402748 0.870042 0.971434 O\n0.870042 0.402748 0.971434 O\n0.865076 0.865076 0.880954 O\n0.870042 0.870042 0.971434 O\n",
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"volume": 780.262378546359,
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"formula_full": "Zn10 Fe20 O40",
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"updated_at": "2021-11-28T01:36:00.246000Z",
"spacegroup": 160
},
{
"id": "mp-553890",
"created_at": "2022-09-04T14:42:39.148134Z",
"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n18.126645 0.000000 0.000000\n0.000000 5.089996 0.000000\n0.000000 3.641642 7.007046\nCu Sb H O F\n2 4 24 12 16\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.217871 0.876643 0.008893 Sb\n0.782129 0.123357 0.991107 Sb\n0.717871 0.123357 0.491107 Sb\n0.282129 0.876643 0.508893 Sb\n0.382983 0.229497 0.970964 H\n0.439914 0.991621 0.656924 H\n0.444670 0.241041 0.824229 H\n0.521752 0.078544 0.670817 H\n0.411319 0.335326 0.284139 H\n0.112142 0.670385 0.642542 H\n0.088681 0.335326 0.784139 H\n0.978248 0.078544 0.170817 H\n0.478248 0.921456 0.329183 H\n0.944670 0.758959 0.675771 H\n0.555330 0.758959 0.175771 H\n0.060086 0.991621 0.156924 H\n0.882983 0.770503 0.529036 H\n0.911319 0.664674 0.215861 H\n0.055330 0.241041 0.324229 H\n0.021752 0.921456 0.829183 H\n0.560086 0.008379 0.343076 H\n0.612142 0.329615 0.857458 H\n0.939914 0.008379 0.843076 H\n0.117017 0.229497 0.470964 H\n0.617017 0.770503 0.029036 H\n0.887858 0.329615 0.357458 H\n0.588681 0.664674 0.715861 H\n0.387858 0.670385 0.142542 H\n0.430194 0.530373 0.186844 O\n0.024863 0.018918 0.242921 O\n0.569806 0.469627 0.813156 O\n0.475137 0.018918 0.742921 O\n0.922281 0.641711 0.614124 O\n0.975137 0.981082 0.757079 O\n0.930194 0.469627 0.313156 O\n0.524863 0.981082 0.257079 O\n0.577719 0.641711 0.114124 O\n0.069806 0.530373 0.686844 O\n0.077719 0.358289 0.385876 O\n0.422281 0.358289 0.885876 O\n0.601305 0.018561 0.551011 F\n0.398695 0.981439 0.448989 F\n0.189569 0.932856 0.233765 F\n0.324324 0.932871 0.098774 F\n0.724491 0.693801 0.650778 F\n0.775509 0.693801 0.150778 F\n0.275509 0.306199 0.349222 F\n0.224491 0.306199 0.849222 F\n0.689569 0.067144 0.266235 F\n0.898695 0.018561 0.051011 F\n0.810431 0.067144 0.766235 F\n0.675676 0.067129 0.901226 F\n0.824324 0.067129 0.401226 F\n0.175676 0.932871 0.598774 F\n0.310431 0.932856 0.733765 F\n0.101305 0.981439 0.948989 F\n",
"nsites": 58,
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"elements": [
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],
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"formula_full": "Cu2 Sb4 H24 O12 F16",
"formula_reduced": "CuSb2H12(O3F4)2",
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"energy": -296.66852229,
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"spacegroup": 14
},
{
"id": "mp-771993",
"created_at": "2022-09-04T14:41:09.487023Z",
"structure_string": "Li2 Zn4 Fe18 O32\n1.0\n4.282111 -4.266837 -0.007647\n-4.282060 -0.007310 -4.273687\n12.838938 12.775240 -8.516981\nLi Zn Fe O\n2 4 18 32\ndirect\n0.182003 0.369686 0.560168 Li\n0.938854 0.876839 0.813101 Li\n0.344183 0.688544 0.030795 Zn\n0.220412 0.938735 0.156278 Zn\n0.097386 0.188292 0.282792 Zn\n0.972807 0.436173 0.408702 Zn\n0.995866 0.997243 0.996198 Fe\n0.720533 0.939051 0.156346 Fe\n0.219144 0.437613 0.156391 Fe\n0.693240 0.375252 0.065357 Fe\n0.446045 0.871280 0.313581 Fe\n0.747114 0.506045 0.250643 Fe\n0.971970 0.943580 0.408095 Fe\n0.463152 0.433915 0.407657 Fe\n0.204927 0.927630 0.654808 Fe\n0.838552 0.685058 0.534147 Fe\n0.720940 0.927071 0.654756 Fe\n0.490043 0.003734 0.501355 Fe\n0.251045 0.497143 0.747671 Fe\n0.468549 0.938511 0.903928 Fe\n0.724321 0.445068 0.654866 Fe\n0.469718 0.431784 0.903654 Fe\n0.597759 0.190101 0.783139 Fe\n0.962822 0.432384 0.904292 Fe\n0.049413 0.563858 0.095681 O\n0.527049 0.572466 0.097129 O\n0.410662 0.804310 0.213419 O\n0.027598 0.068970 0.095727 O\n0.905068 0.826154 0.215745 O\n0.391963 0.312604 0.215565 O\n0.130625 0.809347 0.471775 O\n0.286733 0.552177 0.346520 O\n0.534744 0.048292 0.095309 O\n0.283382 0.068100 0.348671 O\n0.018646 0.575130 0.597416 O\n0.158986 0.298110 0.459470 O\n0.910265 0.305231 0.214379 O\n0.781312 0.570730 0.349933 O\n0.657183 0.804080 0.468160 O\n0.656938 0.333449 0.471660 O\n0.415685 0.831330 0.717831 O\n0.797803 0.061915 0.346634 O\n0.558398 0.575113 0.597085 O\n0.012384 0.028906 0.596234 O\n0.901245 0.805718 0.711035 O\n0.162902 0.805294 0.962886 O\n0.415994 0.299309 0.717145 O\n0.530949 0.064646 0.600958 O\n0.284682 0.566266 0.847441 O\n0.639589 0.803751 0.961852 O\n0.887819 0.300368 0.717007 O\n0.162025 0.325166 0.962805 O\n0.317300 0.081115 0.847630 O\n0.769132 0.533293 0.847211 O\n0.766304 0.081779 0.847629 O\n0.654945 0.311383 0.965772 O\n",
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"elements": [
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"id": "mp-769374",
"created_at": "2022-09-04T14:43:46.229033Z",
"structure_string": "Li8 B20 Sb4 O40\n1.0\n16.310320 0.000000 0.000000\n0.000000 6.955512 0.000000\n0.000000 0.691984 7.073988\nLi B Sb O\n8 20 4 40\ndirect\n0.843057 0.968049 0.105942 Li\n0.656943 0.468049 0.105942 Li\n0.091240 0.415658 0.323652 Li\n0.408760 0.915658 0.323652 Li\n0.591240 0.084342 0.676348 Li\n0.908760 0.584342 0.676348 Li\n0.343057 0.531951 0.894058 Li\n0.156943 0.031951 0.894058 Li\n0.974920 0.103624 0.197703 B\n0.525080 0.603624 0.197703 B\n0.236037 0.523235 0.225101 B\n0.263963 0.023235 0.225101 B\n0.483281 0.263814 0.259926 B\n0.016719 0.763814 0.259926 B\n0.384467 0.524988 0.317211 B\n0.115533 0.024988 0.317211 B\n0.727018 0.424794 0.452870 B\n0.772982 0.924794 0.452870 B\n0.227018 0.075206 0.547130 B\n0.272982 0.575206 0.547130 B\n0.884467 0.975012 0.682789 B\n0.615533 0.475012 0.682789 B\n0.983281 0.236186 0.740074 B\n0.516719 0.736186 0.740074 B\n0.736037 0.976765 0.774899 B\n0.763963 0.476765 0.774899 B\n0.474920 0.396376 0.802297 B\n0.025080 0.896376 0.802297 B\n0.866986 0.490668 0.168352 Sb\n0.633014 0.990668 0.168352 Sb\n0.366986 0.009332 0.831648 Sb\n0.133014 0.509332 0.831648 Sb\n0.170327 0.511923 0.108090 O\n0.329673 0.011923 0.108090 O\n0.905960 0.216187 0.156138 O\n0.594040 0.716187 0.156138 O\n0.183690 0.038493 0.168389 O\n0.538632 0.407295 0.175690 O\n0.316310 0.538493 0.168389 O\n0.961368 0.907295 0.175690 O\n0.500297 0.074185 0.254996 O\n0.999703 0.574185 0.254996 O\n0.750322 0.382071 0.275396 O\n0.049577 0.165574 0.251465 O\n0.749678 0.882071 0.275396 O\n0.450423 0.665574 0.251465 O\n0.414546 0.328532 0.345137 O\n0.085454 0.828532 0.345137 O\n0.214791 0.514627 0.418711 O\n0.285209 0.014627 0.418711 O\n0.647230 0.407109 0.507640 O\n0.147230 0.092891 0.492360 O\n0.852770 0.907109 0.507640 O\n0.352770 0.592891 0.492360 O\n0.714791 0.985373 0.581289 O\n0.785209 0.485373 0.581289 O\n0.914546 0.171468 0.654863 O\n0.585454 0.671468 0.654863 O\n0.549577 0.334426 0.748535 O\n0.250322 0.117929 0.724604 O\n0.950423 0.834426 0.748535 O\n0.249678 0.617929 0.724604 O\n0.000297 0.425815 0.745004 O\n0.499703 0.925815 0.745004 O\n0.038632 0.092705 0.824310 O\n0.683690 0.461507 0.831611 O\n0.461368 0.592705 0.824310 O\n0.816310 0.961507 0.831611 O\n0.405960 0.283813 0.843862 O\n0.094040 0.783813 0.843862 O\n0.670327 0.988077 0.891910 O\n0.829673 0.488077 0.891910 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"B",
"Sb",
"O"
],
"chemical_system": "B-Li-O-Sb",
"density": 2.8942606435451257,
"density_atomic": 0.08971738190472286,
"volume": 802.5200743871663,
"volume_molar": 6.712345625951648,
"formula_full": "Li8 B20 Sb4 O40",
"formula_reduced": "Li2B5SbO10",
"formula_anonymous": "AB2C5D10",
"energy": -551.96600897,
"energy_per_atom": -7.666194569027777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.48600897,
"band_gap": 3.399,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.814000Z",
"spacegroup": 14
}
]
}