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{
"id": "mp-1196132",
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"structure_string": "Mn6 P8 H4 Pb4 O32\n1.0\n7.931579 0.000000 -1.533779\n0.000000 9.002885 0.000000\n-0.007366 0.000000 9.718741\nMn P H Pb O\n6 8 4 4 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.107539 0.362017 0.091769 Mn\n0.892461 0.862017 0.408231 Mn\n0.892461 0.637983 0.908231 Mn\n0.107539 0.137983 0.591769 Mn\n0.140944 0.795474 0.732212 P\n0.859056 0.295474 0.767788 P\n0.859056 0.204526 0.267788 P\n0.140944 0.704526 0.232212 P\n0.659793 0.793771 0.067531 P\n0.340207 0.293771 0.432469 P\n0.340207 0.206229 0.932469 P\n0.659793 0.706229 0.567531 P\n0.397676 0.829686 0.931526 H\n0.602324 0.329686 0.568474 H\n0.602324 0.170314 0.068474 H\n0.397676 0.670314 0.431526 H\n0.406856 0.972157 0.252767 Pb\n0.593144 0.472157 0.247233 Pb\n0.593144 0.027843 0.747233 Pb\n0.406856 0.527843 0.752767 Pb\n0.047026 0.817814 0.855791 O\n0.952974 0.317814 0.644209 O\n0.952974 0.182186 0.144209 O\n0.047026 0.682186 0.355791 O\n0.074735 0.903127 0.609424 O\n0.925265 0.403127 0.890576 O\n0.925265 0.096873 0.390576 O\n0.074735 0.596873 0.109424 O\n0.117054 0.631143 0.680834 O\n0.882946 0.131143 0.819166 O\n0.882946 0.368857 0.319166 O\n0.117054 0.868857 0.180834 O\n0.335805 0.815272 0.786476 O\n0.664195 0.315272 0.713524 O\n0.664195 0.184728 0.213524 O\n0.335805 0.684728 0.286476 O\n0.708941 0.825689 0.224425 O\n0.291059 0.325689 0.275575 O\n0.291059 0.174311 0.775575 O\n0.708941 0.674311 0.724425 O\n0.753286 0.890874 0.974772 O\n0.246714 0.390874 0.525228 O\n0.246714 0.109126 0.025228 O\n0.753286 0.609126 0.474772 O\n0.679686 0.629074 0.028265 O\n0.320314 0.129074 0.471735 O\n0.320314 0.370926 0.971735 O\n0.679686 0.870926 0.528265 O\n0.463941 0.836775 0.036940 O\n0.536059 0.336775 0.463060 O\n0.536059 0.163225 0.963060 O\n0.463941 0.663225 0.536940 O\n",
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"updated_at": "2021-11-28T01:36:39.790000Z",
"spacegroup": 14
},
{
"id": "mp-781615",
"created_at": "2022-09-04T14:44:49.736493Z",
"structure_string": "Hf4 Cr4 O16\n1.0\n4.685661 0.000045 -0.000051\n0.000112 11.764918 0.000030\n-0.000054 0.000012 4.901678\nHf Cr O\n4 4 16\ndirect\n0.999997 0.172741 0.250014 Hf\n0.000015 0.827259 0.750008 Hf\n0.499993 0.672741 0.249977 Hf\n0.500008 0.327261 0.749991 Hf\n0.999983 0.433292 0.250004 Cr\n0.000010 0.566690 0.749972 Cr\n0.499986 0.066747 0.750008 Cr\n0.500012 0.933283 0.250011 Cr\n0.223011 0.314025 0.413023 O\n0.222999 0.685964 0.913038 O\n0.271964 0.055537 0.430470 O\n0.271943 0.944484 0.930478 O\n0.228022 0.444459 0.930485 O\n0.228039 0.555516 0.430496 O\n0.277002 0.185976 0.913032 O\n0.277020 0.814034 0.413040 O\n0.723000 0.185983 0.586959 O\n0.722986 0.814032 0.086964 O\n0.771966 0.444453 0.569504 O\n0.771958 0.555523 0.069523 O\n0.728031 0.055535 0.069517 O\n0.728048 0.944486 0.569525 O\n0.777012 0.685953 0.586983 O\n0.776993 0.314030 0.086979 O\n",
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"elements": [
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"O"
],
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"density": 7.238787075073748,
"density_atomic": 0.08881916665573195,
"volume": 270.2119475295838,
"volume_molar": 6.780226596070367,
"formula_full": "Hf4 Cr4 O16",
"formula_reduced": "HfCrO4",
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"updated_at": "2021-11-28T01:36:44.648000Z",
"spacegroup": 60
},
{
"id": "mp-648164",
"created_at": "2022-09-04T14:44:31.308512Z",
"structure_string": "Mn2 Hg1 C10 O10\n1.0\n-6.381537 0.000000 0.000000\n0.933921 6.313891 0.000000\n-0.116254 -1.205978 -9.511417\nMn Hg C O\n2 1 10 10\ndirect\n0.866714 0.184863 0.241767 Mn\n0.133286 0.815137 0.758233 Mn\n0.000000 0.000000 0.000000 Hg\n0.026668 0.428838 0.188502 C\n0.641673 0.232326 0.134351 C\n0.225625 0.685790 0.593366 C\n0.973332 0.571162 0.811498 C\n0.358327 0.767674 0.865649 C\n0.727480 0.911596 0.258527 C\n0.108976 0.112083 0.318141 C\n0.774375 0.314210 0.406634 C\n0.272520 0.088404 0.741473 C\n0.891024 0.887917 0.681859 C\n0.498847 0.262362 0.069987 O\n0.123227 0.584665 0.157350 O\n0.359112 0.257886 0.728598 O\n0.876773 0.415335 0.842650 O\n0.258551 0.068807 0.368588 O\n0.741449 0.931193 0.631412 O\n0.501153 0.737638 0.930013 O\n0.719149 0.399393 0.512382 O\n0.280851 0.600607 0.487618 O\n0.640888 0.742114 0.271402 O\n",
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],
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"density": 2.5588848615335857,
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"volume_molar": 10.034382702056416,
"formula_full": "Mn2 Hg1 C10 O10",
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"energy": -177.99786041,
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"updated_at": "2021-11-28T01:36:45.424000Z",
"spacegroup": 2
},
{
"id": "mp-734034",
"created_at": "2022-09-04T14:44:51.507121Z",
"structure_string": "V2 H20 S2 O20\n1.0\n7.372209 0.000000 0.000000\n0.000000 7.570383 0.000000\n0.000000 0.000000 11.071005\nV H S O\n2 20 2 20\ndirect\n0.000000 0.539788 0.273302 V\n0.500000 0.039788 0.726698 V\n0.143983 0.913952 0.357752 H\n0.856017 0.913952 0.357752 H\n0.356017 0.413952 0.642248 H\n0.643983 0.413952 0.642248 H\n0.268926 0.473230 0.515668 H\n0.731074 0.473230 0.515668 H\n0.231074 0.973230 0.484332 H\n0.768926 0.973230 0.484332 H\n0.236730 0.199685 0.349312 H\n0.763270 0.199685 0.349312 H\n0.263270 0.699685 0.650688 H\n0.736730 0.699685 0.650688 H\n0.050847 0.985895 0.923296 H\n0.949153 0.985895 0.923296 H\n0.449153 0.485895 0.076704 H\n0.550847 0.485895 0.076704 H\n0.393534 0.749438 0.192579 H\n0.606466 0.749438 0.192579 H\n0.106466 0.249438 0.807421 H\n0.893534 0.249438 0.807421 H\n0.000000 0.595500 0.804990 S\n0.500000 0.095500 0.195010 S\n0.000000 0.475113 0.132984 O\n0.500000 0.975113 0.867016 O\n0.000000 0.763910 0.285677 O\n0.500000 0.263910 0.714323 O\n0.214760 0.462389 0.350771 O\n0.785240 0.462389 0.350771 O\n0.285240 0.962389 0.649229 O\n0.714760 0.962389 0.649229 O\n0.270388 0.298159 0.290969 O\n0.729612 0.298159 0.290969 O\n0.229612 0.798159 0.709031 O\n0.770388 0.798159 0.709031 O\n0.270463 0.497653 0.603203 O\n0.729537 0.497653 0.603203 O\n0.229537 0.997653 0.396797 O\n0.770463 0.997653 0.396797 O\n0.000000 0.660256 0.927634 O\n0.500000 0.160256 0.072366 O\n0.000000 0.309901 0.840859 O\n0.500000 0.809901 0.159141 O\n",
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"H",
"S",
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],
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},
{
"id": "mp-978526",
"created_at": "2022-09-04T14:44:50.256994Z",
"structure_string": "Si8 H96 C32\n1.0\n10.548984 0.000000 0.000000\n0.000000 10.548984 0.000000\n0.000000 0.000000 10.548984\nSi H C\n8 96 32\ndirect\n0.134203 0.134203 0.134203 Si\n0.365797 0.865797 0.634203 Si\n0.634203 0.365797 0.865797 Si\n0.865797 0.634203 0.365797 Si\n0.865797 0.865797 0.865797 Si\n0.634203 0.134203 0.365797 Si\n0.365797 0.634203 0.134203 Si\n0.134203 0.365797 0.634203 Si\n0.090860 0.968789 0.298389 H\n0.409140 0.031211 0.798389 H\n0.590860 0.531211 0.701611 H\n0.909140 0.468789 0.201611 H\n0.298389 0.090860 0.968789 H\n0.968789 0.298389 0.090860 H\n0.201611 0.909140 0.468789 H\n0.031211 0.798389 0.409140 H\n0.798389 0.409140 0.031211 H\n0.531211 0.701611 0.590860 H\n0.701611 0.590860 0.531211 H\n0.468789 0.201611 0.909140 H\n0.909140 0.031211 0.701611 H\n0.590860 0.968789 0.201611 H\n0.409140 0.468789 0.298389 H\n0.090860 0.531211 0.798389 H\n0.701611 0.909140 0.031211 H\n0.031211 0.701611 0.909140 H\n0.798389 0.090860 0.531211 H\n0.968789 0.201611 0.590860 H\n0.201611 0.590860 0.968789 H\n0.468789 0.298389 0.409140 H\n0.298389 0.409140 0.468789 H\n0.531211 0.798389 0.090860 H\n0.314994 0.281739 0.183166 H\n0.185006 0.718261 0.683166 H\n0.814994 0.218261 0.816834 H\n0.685006 0.781739 0.316834 H\n0.183166 0.314994 0.281739 H\n0.281739 0.183166 0.314994 H\n0.316834 0.685006 0.781739 H\n0.718261 0.683166 0.185006 H\n0.683166 0.185006 0.718261 H\n0.218261 0.816834 0.814994 H\n0.816834 0.814994 0.218261 H\n0.781739 0.316834 0.685006 H\n0.685006 0.718261 0.816834 H\n0.814994 0.281739 0.316834 H\n0.185006 0.781739 0.183166 H\n0.314994 0.218261 0.683166 H\n0.816834 0.685006 0.718261 H\n0.718261 0.816834 0.685006 H\n0.683166 0.314994 0.218261 H\n0.281739 0.316834 0.814994 H\n0.316834 0.814994 0.281739 H\n0.781739 0.183166 0.185006 H\n0.183166 0.185006 0.781739 H\n0.218261 0.683166 0.314994 H\n0.967844 0.969478 0.184046 H\n0.532156 0.030522 0.684046 H\n0.467844 0.530522 0.815954 H\n0.032156 0.469478 0.315954 H\n0.184046 0.967844 0.969478 H\n0.969478 0.184046 0.967844 H\n0.315954 0.032156 0.469478 H\n0.030522 0.684046 0.532156 H\n0.684046 0.532156 0.030522 H\n0.530522 0.815954 0.467844 H\n0.815954 0.467844 0.530522 H\n0.469478 0.315954 0.032156 H\n0.032156 0.030522 0.815954 H\n0.467844 0.969478 0.315954 H\n0.532156 0.469478 0.184046 H\n0.967844 0.530522 0.684046 H\n0.815954 0.032156 0.030522 H\n0.030522 0.815954 0.032156 H\n0.684046 0.967844 0.530522 H\n0.969478 0.315954 0.467844 H\n0.315954 0.467844 0.969478 H\n0.469478 0.184046 0.532156 H\n0.184046 0.532156 0.469478 H\n0.530522 0.684046 0.967844 H\n0.972318 0.087404 0.303427 H\n0.527682 0.912596 0.803427 H\n0.472318 0.412596 0.696573 H\n0.027682 0.587404 0.196573 H\n0.303427 0.972318 0.087404 H\n0.087404 0.303427 0.972318 H\n0.196573 0.027682 0.587404 H\n0.912596 0.803427 0.527682 H\n0.803427 0.527682 0.912596 H\n0.412596 0.696573 0.472318 H\n0.696573 0.472318 0.412596 H\n0.587404 0.196573 0.027682 H\n0.027682 0.912596 0.696573 H\n0.472318 0.087404 0.196573 H\n0.527682 0.587404 0.303427 H\n0.972318 0.412596 0.803427 H\n0.696573 0.027682 0.912596 H\n0.912596 0.696573 0.027682 H\n0.803427 0.972318 0.412596 H\n0.087404 0.196573 0.472318 H\n0.196573 0.472318 0.087404 H\n0.587404 0.303427 0.527682 H\n0.303427 0.527682 0.587404 H\n0.412596 0.803427 0.972318 H\n0.031300 0.030828 0.238785 C\n0.468700 0.969172 0.738785 C\n0.531300 0.469172 0.761215 C\n0.968700 0.530828 0.261215 C\n0.238785 0.031300 0.030828 C\n0.030828 0.238785 0.031300 C\n0.261215 0.968700 0.530828 C\n0.969172 0.738785 0.468700 C\n0.738785 0.468700 0.969172 C\n0.469172 0.761215 0.531300 C\n0.761215 0.531300 0.469172 C\n0.530828 0.261215 0.968700 C\n0.968700 0.969172 0.761215 C\n0.531300 0.030828 0.261215 C\n0.468700 0.530828 0.238785 C\n0.031300 0.469172 0.738785 C\n0.761215 0.968700 0.969172 C\n0.969172 0.761215 0.968700 C\n0.738785 0.031300 0.469172 C\n0.030828 0.261215 0.531300 C\n0.261215 0.531300 0.030828 C\n0.530828 0.238785 0.468700 C\n0.238785 0.468700 0.530828 C\n0.469172 0.738785 0.031300 C\n0.237890 0.237890 0.237890 C\n0.262110 0.762110 0.737890 C\n0.737890 0.262110 0.762110 C\n0.762110 0.737890 0.262110 C\n0.762110 0.762110 0.762110 C\n0.737890 0.237890 0.262110 C\n0.262110 0.737890 0.237890 C\n0.237890 0.262110 0.737890 C\n",
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{
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"structure_string": "Cd1 Ga2 Te4\n1.0\n-3.136346 3.136346 6.007112\n3.136346 -3.136346 6.007112\n3.136346 3.136346 -6.007112\nCd Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.608819 0.136854 0.021858 Te\n0.413038 0.391181 0.528034 Te\n0.863146 0.885004 0.471966 Te\n0.114996 0.586962 0.978142 Te\n",
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{
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