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{
"id": "mp-24440",
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"structure_string": "Na12 Sb4 H72 S16 O36\n1.0\n12.014881 0.000000 0.000000\n0.000000 12.014881 0.000000\n0.000000 0.000000 12.014881\nNa Sb H S O\n12 4 72 16 36\ndirect\n0.291991 0.291991 0.291991 Na\n0.950349 0.049651 0.549651 Na\n0.549651 0.950349 0.049651 Na\n0.605147 0.605147 0.605147 Na\n0.894853 0.394853 0.105147 Na\n0.105147 0.894853 0.394853 Na\n0.394853 0.105147 0.894853 Na\n0.708009 0.791991 0.208009 Na\n0.791991 0.208009 0.708009 Na\n0.208009 0.708009 0.791991 Na\n0.450349 0.450349 0.450349 Na\n0.049651 0.549651 0.950349 Na\n0.037687 0.037687 0.037687 Sb\n0.462313 0.962313 0.537687 Sb\n0.537687 0.462313 0.962313 Sb\n0.962313 0.537687 0.462313 Sb\n0.442276 0.695600 0.873663 H\n0.942276 0.804400 0.126337 H\n0.557724 0.195600 0.626337 H\n0.804400 0.126337 0.942276 H\n0.626337 0.557724 0.195600 H\n0.126337 0.942276 0.804400 H\n0.695600 0.873663 0.442276 H\n0.873663 0.442276 0.695600 H\n0.195600 0.626337 0.557724 H\n0.304400 0.373663 0.057724 H\n0.373663 0.057724 0.304400 H\n0.057724 0.304400 0.373663 H\n0.453370 0.779136 0.773982 H\n0.953370 0.720864 0.226018 H\n0.546630 0.279136 0.726018 H\n0.720864 0.226018 0.953370 H\n0.726018 0.546630 0.279136 H\n0.226018 0.953370 0.720864 H\n0.779136 0.773982 0.453370 H\n0.773982 0.453370 0.779136 H\n0.279136 0.726018 0.546630 H\n0.220864 0.273982 0.046630 H\n0.273982 0.046630 0.220864 H\n0.046630 0.220864 0.273982 H\n0.327081 0.239804 0.541715 H\n0.827081 0.260196 0.458285 H\n0.672919 0.739804 0.958285 H\n0.260196 0.458285 0.827081 H\n0.958285 0.672919 0.739804 H\n0.458285 0.827081 0.260196 H\n0.239804 0.541715 0.327081 H\n0.541715 0.327081 0.239804 H\n0.739804 0.958285 0.672919 H\n0.760196 0.041715 0.172919 H\n0.200109 0.082464 0.520800 H\n0.041715 0.172919 0.760196 H\n0.244609 0.340114 0.522187 H\n0.744609 0.159886 0.477813 H\n0.755391 0.840114 0.977813 H\n0.159886 0.477813 0.744609 H\n0.977813 0.755391 0.840114 H\n0.477813 0.744609 0.159886 H\n0.340114 0.522187 0.244609 H\n0.522187 0.244609 0.340114 H\n0.840114 0.977813 0.755391 H\n0.659886 0.022187 0.255391 H\n0.022187 0.255391 0.659886 H\n0.255391 0.659886 0.022187 H\n0.577039 0.631556 0.359713 H\n0.077039 0.868444 0.640287 H\n0.422961 0.131556 0.140287 H\n0.868444 0.640287 0.077039 H\n0.140287 0.422961 0.131556 H\n0.640287 0.077039 0.868444 H\n0.631556 0.359713 0.577039 H\n0.359713 0.577039 0.631556 H\n0.131556 0.140287 0.422961 H\n0.368444 0.859713 0.922961 H\n0.859713 0.922961 0.368444 H\n0.922961 0.368444 0.859713 H\n0.479200 0.700109 0.417536 H\n0.979200 0.799891 0.582464 H\n0.520800 0.200109 0.082464 H\n0.799891 0.582464 0.979200 H\n0.082464 0.520800 0.200109 H\n0.582464 0.979200 0.799891 H\n0.700109 0.417536 0.479200 H\n0.417536 0.479200 0.700109 H\n0.020800 0.299891 0.917536 H\n0.917536 0.020800 0.299891 H\n0.299891 0.917536 0.020800 H\n0.172919 0.760196 0.041715 H\n0.076121 0.423879 0.576121 S\n0.146145 0.153904 0.921210 S\n0.576121 0.076121 0.423879 S\n0.923879 0.923879 0.923879 S\n0.921210 0.146145 0.153904 S\n0.153904 0.921210 0.146145 S\n0.346096 0.078790 0.646145 S\n0.421210 0.353855 0.846096 S\n0.846096 0.421210 0.353855 S\n0.578790 0.853855 0.653904 S\n0.078790 0.646145 0.346096 S\n0.653904 0.578790 0.853855 S\n0.646145 0.346096 0.078790 S\n0.853855 0.653904 0.578790 S\n0.423879 0.576121 0.076121 S\n0.353855 0.846096 0.421210 S\n0.400051 0.750360 0.830373 O\n0.900051 0.749640 0.169627 O\n0.599949 0.250360 0.669627 O\n0.749640 0.169627 0.900051 O\n0.669627 0.599949 0.250360 O\n0.169627 0.900051 0.749640 O\n0.750360 0.830373 0.400051 O\n0.830373 0.400051 0.750360 O\n0.250360 0.669627 0.599949 O\n0.249640 0.330373 0.099949 O\n0.330373 0.099949 0.249640 O\n0.099949 0.249640 0.330373 O\n0.313413 0.305357 0.493782 O\n0.813413 0.194643 0.506218 O\n0.686587 0.805357 0.006218 O\n0.194643 0.506218 0.813413 O\n0.006218 0.686587 0.805357 O\n0.506218 0.813413 0.194643 O\n0.305357 0.493782 0.313413 O\n0.493782 0.313413 0.305357 O\n0.805357 0.006218 0.686587 O\n0.694643 0.993782 0.186587 O\n0.993782 0.186587 0.694643 O\n0.186587 0.694643 0.993782 O\n0.527724 0.634387 0.425950 O\n0.027724 0.865613 0.574050 O\n0.472276 0.134387 0.074050 O\n0.865613 0.574050 0.027724 O\n0.074050 0.472276 0.134387 O\n0.574050 0.027724 0.865613 O\n0.634387 0.425950 0.527724 O\n0.425950 0.527724 0.634387 O\n0.134387 0.074050 0.472276 O\n0.365613 0.925950 0.972276 O\n0.925950 0.972276 0.365613 O\n0.972276 0.365613 0.925950 O\n",
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"density_atomic": 0.08071785537774975,
"volume": 1734.436567285107,
"volume_molar": 7.460729391058661,
"formula_full": "Na12 Sb4 H72 S16 O36",
"formula_reduced": "Na3SbH18S4O9",
"formula_anonymous": "AB3C4D9E18",
"energy": -691.12312936,
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"updated_at": "2021-11-28T01:36:54.666000Z",
"spacegroup": 198
},
{
"id": "mp-505330",
"created_at": "2022-09-04T14:45:26.225875Z",
"structure_string": "Tm8 Mn12 Si20\n1.0\n10.528990 0.000000 0.000000\n0.000000 10.528990 0.000000\n0.000000 0.000000 5.369362\nTm Mn Si\n8 12 20\ndirect\n0.236126 0.076065 0.000000 Tm\n0.076065 0.763874 0.000000 Tm\n0.923935 0.236126 0.000000 Tm\n0.763874 0.923935 0.000000 Tm\n0.263874 0.576065 0.500000 Tm\n0.736126 0.423935 0.500000 Tm\n0.576065 0.736126 0.500000 Tm\n0.423935 0.263874 0.500000 Tm\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.000000 0.500000 0.750000 Mn\n0.354078 0.378574 0.000000 Mn\n0.378574 0.645922 0.000000 Mn\n0.621426 0.354078 0.000000 Mn\n0.645922 0.621426 0.000000 Mn\n0.145922 0.878574 0.500000 Mn\n0.854078 0.121426 0.500000 Mn\n0.878574 0.854078 0.500000 Mn\n0.121426 0.145922 0.500000 Mn\n0.000000 0.000000 0.255404 Si\n0.500000 0.500000 0.244596 Si\n0.000000 0.000000 0.744596 Si\n0.500000 0.500000 0.755404 Si\n0.674497 0.174497 0.250000 Si\n0.174497 0.325503 0.250000 Si\n0.825503 0.674497 0.250000 Si\n0.325503 0.825503 0.250000 Si\n0.325503 0.825503 0.750000 Si\n0.825503 0.674497 0.750000 Si\n0.174497 0.325503 0.750000 Si\n0.674497 0.174497 0.750000 Si\n0.474530 0.185569 0.000000 Si\n0.185569 0.525470 0.000000 Si\n0.814431 0.474530 0.000000 Si\n0.525470 0.814431 0.000000 Si\n0.025470 0.685569 0.500000 Si\n0.974530 0.314431 0.500000 Si\n0.685569 0.974530 0.500000 Si\n0.314431 0.025470 0.500000 Si\n",
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"elements": [
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],
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"density": 7.1762618545255,
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"volume": 595.245486911729,
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"formula_full": "Tm8 Mn12 Si20",
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"energy": -277.98677138,
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"updated_at": "2021-11-28T01:37:05.209000Z",
"spacegroup": 128
},
{
"id": "mp-757290",
"created_at": "2022-09-04T14:45:25.956996Z",
"structure_string": "Mg4 H48 Se4 O40\n1.0\n3.714267 5.164918 0.000000\n-3.714267 5.164918 0.000000\n0.000000 3.826701 24.858821\nMg H Se O\n4 48 4 40\ndirect\n0.555449 0.444551 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.444551 0.555449 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.980296 0.432363 0.770820 H\n0.459392 0.836669 0.920485 H\n0.556925 0.774246 0.807418 H\n0.746768 0.791282 0.498137 H\n0.827506 0.419571 0.914869 H\n0.834734 0.495989 0.661563 H\n0.573859 0.828078 0.550606 H\n0.608497 0.699450 0.656131 H\n0.212833 0.846110 0.946724 H\n0.930448 0.214947 0.800315 H\n0.308211 0.820830 0.796239 H\n0.784164 0.191753 0.938195 H\n0.432363 0.980296 0.270820 H\n0.836669 0.459392 0.420485 H\n0.774246 0.556925 0.307418 H\n0.791282 0.746768 0.998137 H\n0.419571 0.827506 0.414869 H\n0.495989 0.834734 0.161563 H\n0.828078 0.573859 0.050606 H\n0.699450 0.608497 0.156131 H\n0.808247 0.215836 0.561805 H\n0.846110 0.212833 0.446724 H\n0.214947 0.930448 0.300315 H\n0.179170 0.691789 0.703761 H\n0.820830 0.308211 0.296239 H\n0.785053 0.069552 0.699685 H\n0.153890 0.787167 0.553276 H\n0.191753 0.784164 0.438195 H\n0.300550 0.391503 0.843869 H\n0.171922 0.426141 0.949394 H\n0.504011 0.165266 0.838437 H\n0.580429 0.172494 0.585131 H\n0.208718 0.253232 0.001863 H\n0.225754 0.443075 0.692582 H\n0.163331 0.540608 0.579515 H\n0.567637 0.019704 0.729180 H\n0.215836 0.808247 0.061805 H\n0.691789 0.179170 0.203761 H\n0.069552 0.785053 0.199685 H\n0.787167 0.153890 0.053276 H\n0.391503 0.300550 0.343869 H\n0.426141 0.171922 0.449394 H\n0.165266 0.504011 0.338437 H\n0.172494 0.580429 0.085131 H\n0.253232 0.208718 0.501863 H\n0.443075 0.225754 0.192582 H\n0.540608 0.163331 0.079515 H\n0.019704 0.567637 0.229180 H\n0.917155 0.817340 0.876701 Se\n0.817340 0.917155 0.376701 Se\n0.182660 0.082845 0.623299 Se\n0.082845 0.182660 0.123299 Se\n0.921959 0.906293 0.936964 O\n0.650223 0.878679 0.863098 O\n0.906293 0.921959 0.436964 O\n0.460033 0.962000 0.618166 O\n0.372885 0.791816 0.952737 O\n0.878679 0.650223 0.363098 O\n0.863527 0.362125 0.780544 O\n0.464420 0.761842 0.779759 O\n0.692625 0.577800 0.680779 O\n0.643966 0.728237 0.522061 O\n0.719530 0.356010 0.937078 O\n0.052157 0.941451 0.828234 O\n0.962000 0.460033 0.118165 O\n0.058549 0.947843 0.671766 O\n0.791816 0.372885 0.452737 O\n0.362125 0.863527 0.280544 O\n0.761842 0.464420 0.279759 O\n0.577800 0.692625 0.180779 O\n0.728237 0.643966 0.022061 O\n0.356010 0.719530 0.437078 O\n0.643990 0.280470 0.562922 O\n0.271763 0.356034 0.977939 O\n0.422200 0.307375 0.819221 O\n0.238158 0.535580 0.720241 O\n0.637875 0.136473 0.719456 O\n0.208184 0.627115 0.547263 O\n0.941451 0.052157 0.328234 O\n0.038000 0.539967 0.881834 O\n0.947843 0.058549 0.171766 O\n0.280470 0.643990 0.062922 O\n0.356034 0.271763 0.477939 O\n0.307375 0.422200 0.319221 O\n0.535580 0.238158 0.220241 O\n0.136473 0.637875 0.219456 O\n0.121321 0.349777 0.636902 O\n0.627115 0.208184 0.047263 O\n0.539967 0.038000 0.381834 O\n0.093707 0.078041 0.563036 O\n0.349777 0.121321 0.136902 O\n0.078041 0.093707 0.063036 O\n",
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"elements": [
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"density": 1.9175815685154638,
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"volume": 953.7775009998544,
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"formula_full": "Mg4 H48 Se4 O40",
"formula_reduced": "MgH12SeO10",
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"energy": -518.5132575599999,
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"spacegroup": 15
},
{
"id": "mp-1195892",
"created_at": "2022-09-04T14:45:25.902357Z",
"structure_string": "Rb4 Fe8 F24\n1.0\n7.137619 0.000000 0.000000\n0.000000 7.577437 0.000000\n0.000000 0.000000 10.335289\nRb Fe F\n4 8 24\ndirect\n0.492298 0.250000 0.121813 Rb\n0.992298 0.250000 0.378187 Rb\n0.507702 0.750000 0.878187 Rb\n0.007702 0.750000 0.621813 Rb\n0.297179 0.250000 0.768305 Fe\n0.797179 0.250000 0.731695 Fe\n0.702821 0.750000 0.231695 Fe\n0.202821 0.750000 0.268305 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.238188 0.062978 0.919178 F\n0.738188 0.437022 0.580822 F\n0.761812 0.562978 0.080822 F\n0.261812 0.937022 0.419178 F\n0.761812 0.937022 0.080822 F\n0.261812 0.562978 0.419178 F\n0.238188 0.437022 0.919178 F\n0.738188 0.062978 0.580822 F\n0.873309 0.009474 0.833008 F\n0.373309 0.490526 0.666992 F\n0.126691 0.509474 0.166992 F\n0.626691 0.990526 0.333008 F\n0.126691 0.990526 0.166992 F\n0.626691 0.509474 0.333008 F\n0.873309 0.490526 0.833008 F\n0.373309 0.009474 0.666992 F\n0.933742 0.250000 0.036019 F\n0.433742 0.250000 0.463981 F\n0.066258 0.750000 0.963981 F\n0.566258 0.750000 0.536019 F\n0.064123 0.250000 0.660105 F\n0.564123 0.250000 0.839895 F\n0.935877 0.750000 0.339895 F\n0.435877 0.750000 0.160105 F\n",
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"Fe",
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],
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"formula_full": "Rb4 Fe8 F24",
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"updated_at": "2021-11-28T01:36:56.105000Z",
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},
{
"id": "mp-555842",
"created_at": "2022-09-04T14:45:25.166233Z",
"structure_string": "Na12 W4 O16 F4\n1.0\n5.714980 0.000000 0.000000\n0.000000 7.651415 0.000000\n0.000000 0.000000 13.083836\nNa W O F\n12 4 16 4\ndirect\n0.774724 0.458340 0.819783 Na\n0.225276 0.958340 0.180217 Na\n0.276404 0.750000 0.392306 Na\n0.725276 0.541660 0.319783 Na\n0.774724 0.041660 0.819783 Na\n0.776404 0.750000 0.107694 Na\n0.723596 0.250000 0.607694 Na\n0.274724 0.458340 0.680217 Na\n0.223596 0.250000 0.892306 Na\n0.725276 0.958340 0.319783 Na\n0.274724 0.041660 0.680217 Na\n0.225276 0.541660 0.180217 Na\n0.288399 0.750000 0.915708 W\n0.788399 0.750000 0.584292 W\n0.211601 0.250000 0.415708 W\n0.711601 0.250000 0.084292 W\n0.313677 0.443547 0.348766 O\n0.673586 0.750000 0.454965 O\n0.186323 0.556453 0.848766 O\n0.186323 0.943547 0.848766 O\n0.892457 0.250000 0.420627 O\n0.813677 0.056453 0.151234 O\n0.107543 0.750000 0.579373 O\n0.392457 0.250000 0.079373 O\n0.813677 0.443547 0.151234 O\n0.686323 0.943547 0.651234 O\n0.826414 0.250000 0.954965 O\n0.607543 0.750000 0.920627 O\n0.326414 0.250000 0.545035 O\n0.686323 0.556453 0.651234 O\n0.173586 0.750000 0.045035 O\n0.313677 0.056453 0.348766 O\n0.002540 0.250000 0.730410 F\n0.997460 0.750000 0.269590 F\n0.497460 0.750000 0.230410 F\n0.502540 0.250000 0.769590 F\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:45:25.617258Z",
"structure_string": "Rb4 H4 C4 O8\n1.0\n4.726138 0.000000 0.000000\n0.000000 7.508512 0.000000\n0.000000 0.000000 9.387120\nRb H C O\n4 4 4 8\ndirect\n0.938680 0.500000 0.250000 Rb\n0.061320 0.000000 0.750000 Rb\n0.061320 0.500000 0.750000 Rb\n0.938680 0.000000 0.250000 Rb\n0.437984 0.750000 0.027967 H\n0.437984 0.250000 0.472033 H\n0.562016 0.750000 0.527967 H\n0.562016 0.250000 0.972033 H\n0.383337 0.250000 0.050105 C\n0.383337 0.750000 0.449895 C\n0.616663 0.750000 0.949895 C\n0.616663 0.250000 0.550105 C\n0.133808 0.250000 0.999401 O\n0.133808 0.750000 0.500599 O\n0.866192 0.250000 0.499401 O\n0.866192 0.750000 0.000599 O\n0.448547 0.250000 0.181554 O\n0.448547 0.750000 0.318446 O\n0.551453 0.750000 0.818446 O\n0.551453 0.250000 0.681554 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Rb",
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"formula_full": "Rb4 H4 C4 O8",
"formula_reduced": "RbHCO2",
"formula_anonymous": "ABCD2",
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"formation_energy": null,
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"energy_uncorrected": -119.75478085,
"band_gap": 4.437799999999999,
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"updated_at": "2021-11-28T01:36:59.130000Z",
"spacegroup": 57
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{
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"created_at": "2022-09-04T14:45:27.480914Z",
"structure_string": "Ni6 S8\n1.0\n0.000000 4.707786 4.707786\n4.707786 0.000000 4.707786\n4.707786 4.707786 0.000000\nNi S\n6 8\ndirect\n0.500000 0.500000 0.500000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.750000 0.750000 0.750000 Ni\n0.625000 0.125000 0.125000 Ni\n0.883266 0.883266 0.883266 S\n0.883266 0.883266 0.350201 S\n0.366734 0.366734 0.366734 S\n0.366734 0.366734 0.899799 S\n0.883266 0.350201 0.883266 S\n0.366734 0.899799 0.366734 S\n0.899799 0.366734 0.366734 S\n0.350201 0.883266 0.883266 S\n",
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],
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"density": 4.843488578442736,
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"volume": 208.67966691864973,
"volume_molar": 8.976416628100173,
"formula_full": "Ni6 S8",
"formula_reduced": "Ni3S4",
"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:37:11.015000Z",
"spacegroup": 227
}
]
}