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{
"id": "mp-1209043",
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"structure_string": "Sr2 Al4 Fe3 P4 H4 O26\n1.0\n5.372111 -0.027985 -0.141408\n-1.312565 8.652606 -3.047836\n0.044764 -0.133983 9.877823\nSr Al Fe P H O\n2 4 3 4 4 26\ndirect\n0.123871 0.264421 0.411464 Sr\n0.876129 0.735580 0.588536 Sr\n0.512424 0.071677 0.158883 Al\n0.487576 0.928323 0.841117 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.240450 0.631839 0.281787 Fe\n0.759550 0.368161 0.718213 Fe\n0.693620 0.428064 0.269760 P\n0.306380 0.571936 0.730240 P\n0.223192 0.177666 0.761853 P\n0.776808 0.822334 0.238147 P\n0.238716 0.932796 0.277164 H\n0.761284 0.067204 0.722836 H\n0.052323 0.407803 0.038823 H\n0.947677 0.592197 0.961177 H\n0.690321 0.419163 0.112615 O\n0.309679 0.580837 0.887385 O\n0.539436 0.699144 0.165992 O\n0.460564 0.300856 0.834008 O\n0.216085 0.460159 0.089966 O\n0.783915 0.539841 0.910034 O\n0.717565 0.190566 0.545322 O\n0.282435 0.809434 0.454678 O\n0.047140 0.483149 0.646504 O\n0.952860 0.516851 0.353496 O\n0.212834 0.038930 0.820547 O\n0.787166 0.961070 0.179453 O\n0.305192 0.910388 0.006437 O\n0.694808 0.089612 0.993563 O\n0.680569 0.263094 0.281561 O\n0.319431 0.736906 0.718439 O\n0.018568 0.751930 0.198295 O\n0.981432 0.248070 0.801705 O\n0.484032 0.511965 0.354152 O\n0.515968 0.488035 0.645848 O\n0.222334 0.159003 0.135544 O\n0.777666 0.840997 0.864456 O\n0.370154 0.024610 0.320671 O\n0.629846 0.975390 0.679329 O\n0.242492 0.116147 0.597127 O\n0.757508 0.883853 0.402873 O\n",
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"density_atomic": 0.09416904894213061,
"volume": 456.62561619821224,
"volume_molar": 6.395031942714814,
"formula_full": "Sr2 Al4 Fe3 P4 H4 O26",
"formula_reduced": "Sr2Al4Fe3P4(H2O13)2",
"formula_anonymous": "A2B3C4D4E4F26",
"energy": -314.75551089,
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"updated_at": "2021-11-28T01:37:53.424000Z",
"spacegroup": 2
},
{
"id": "mp-773893",
"created_at": "2022-09-04T14:42:45.874740Z",
"structure_string": "Sn2 Sb4 H48 C16 S4 Cl4\n1.0\n10.293947 0.000000 0.000000\n0.000000 9.484266 0.000000\n0.000000 7.836761 10.436388\nSn Sb H C S Cl\n2 4 48 16 4 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.652005 0.744028 0.054537 Sb\n0.152005 0.255972 0.445463 Sb\n0.847995 0.744028 0.554537 Sb\n0.347995 0.255972 0.945463 Sb\n0.702048 0.702394 0.273717 H\n0.197369 0.596194 0.344570 H\n0.265029 0.453675 0.504355 H\n0.448281 0.177532 0.794752 H\n0.553530 0.586952 0.290361 H\n0.349147 0.483012 0.371299 H\n0.915484 0.365337 0.455977 H\n0.982027 0.223560 0.616165 H\n0.539046 0.266229 0.518310 H\n0.415484 0.634663 0.044023 H\n0.413097 0.869345 0.959177 H\n0.184968 0.863747 0.935402 H\n0.051840 0.942200 0.824208 H\n0.551840 0.057800 0.675792 H\n0.849147 0.516988 0.128701 H\n0.684968 0.136253 0.564598 H\n0.913097 0.130655 0.540823 H\n0.053530 0.413048 0.209639 H\n0.039046 0.733771 0.981690 H\n0.765029 0.546325 0.995645 H\n0.697369 0.403806 0.155430 H\n0.482027 0.776440 0.883835 H\n0.202048 0.297606 0.226283 H\n0.051719 0.177532 0.294752 H\n0.948281 0.822468 0.705248 H\n0.797952 0.702394 0.773717 H\n0.517973 0.223560 0.116165 H\n0.302631 0.596194 0.844570 H\n0.234971 0.453675 0.004355 H\n0.960954 0.266229 0.018310 H\n0.946470 0.586952 0.790361 H\n0.086903 0.869345 0.459177 H\n0.315032 0.863747 0.435402 H\n0.150853 0.483012 0.871299 H\n0.448160 0.942200 0.324208 H\n0.948160 0.057800 0.175792 H\n0.815032 0.136253 0.064598 H\n0.586903 0.130655 0.040823 H\n0.584516 0.365337 0.955977 H\n0.460954 0.733771 0.481690 H\n0.017973 0.776440 0.383835 H\n0.084516 0.634663 0.544023 H\n0.650853 0.516988 0.628701 H\n0.446470 0.413048 0.709639 H\n0.551719 0.822468 0.205248 H\n0.734971 0.546325 0.495645 H\n0.802631 0.403806 0.655430 H\n0.297952 0.297606 0.726283 H\n0.609510 0.709349 0.229541 C\n0.254402 0.477038 0.411788 C\n0.966612 0.241453 0.525754 C\n0.079239 0.867246 0.925307 C\n0.579239 0.132754 0.574693 C\n0.754402 0.522962 0.088212 C\n0.466612 0.758547 0.974246 C\n0.109510 0.290651 0.270459 C\n0.890490 0.709349 0.729541 C\n0.533388 0.241453 0.025754 C\n0.245598 0.477038 0.911788 C\n0.420761 0.867246 0.425307 C\n0.920761 0.132754 0.074693 C\n0.033388 0.758547 0.474246 C\n0.745598 0.522962 0.588212 C\n0.390490 0.290651 0.770459 C\n0.756011 0.010401 0.902247 S\n0.256011 0.989599 0.597753 S\n0.743989 0.010401 0.402247 S\n0.243989 0.989599 0.097753 S\n0.954519 0.691463 0.221332 Cl\n0.454519 0.308537 0.278668 Cl\n0.545481 0.691463 0.721332 Cl\n0.045481 0.308537 0.778668 Cl\n",
"nsites": 78,
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"elements": [
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],
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"density": 2.012842691669922,
"density_atomic": 0.07655238612782947,
"volume": 1018.910107775782,
"volume_molar": 7.866692424118627,
"formula_full": "Sn2 Sb4 H48 C16 S4 Cl4",
"formula_reduced": "SnSb2H24C8(SCl)2",
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"energy": -376.45068063,
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"updated_at": "2021-11-28T01:35:53.454000Z",
"spacegroup": 14
},
{
"id": "mp-698068",
"created_at": "2022-09-04T14:45:16.870381Z",
"structure_string": "Sn4 P4 H20 N4 O16 F4\n1.0\n5.396958 0.000000 0.000000\n0.000000 6.757470 0.000000\n0.000000 0.000000 15.459963\nSn P H N O F\n4 4 20 4 16 4\ndirect\n0.250000 0.658094 0.303365 Sn\n0.250000 0.158094 0.196635 Sn\n0.750000 0.341906 0.696635 Sn\n0.750000 0.841906 0.803365 Sn\n0.750000 0.383035 0.336631 P\n0.750000 0.883035 0.163369 P\n0.250000 0.616965 0.663369 P\n0.250000 0.116965 0.836631 P\n0.750000 0.054503 0.329307 H\n0.750000 0.554503 0.170693 H\n0.250000 0.945497 0.670693 H\n0.250000 0.445497 0.829307 H\n0.250000 0.074347 0.462582 H\n0.250000 0.574347 0.037418 H\n0.750000 0.925653 0.537418 H\n0.750000 0.425653 0.962582 H\n0.250000 0.323165 0.451711 H\n0.250000 0.823165 0.048289 H\n0.750000 0.676835 0.548289 H\n0.750000 0.176835 0.951711 H\n0.093101 0.219533 0.533656 H\n0.406899 0.719533 0.966344 H\n0.593101 0.780467 0.466344 H\n0.906899 0.280467 0.033656 H\n0.906899 0.780467 0.466344 H\n0.593101 0.280467 0.033656 H\n0.406899 0.219533 0.533656 H\n0.093101 0.719533 0.966344 H\n0.250000 0.208512 0.495795 N\n0.250000 0.708512 0.004205 N\n0.750000 0.791488 0.504205 N\n0.750000 0.291488 0.995795 N\n0.750000 0.163513 0.374775 O\n0.750000 0.663513 0.125225 O\n0.250000 0.836487 0.625225 O\n0.250000 0.336487 0.874775 O\n0.983305 0.485481 0.375174 O\n0.516695 0.985481 0.124826 O\n0.483305 0.514519 0.624826 O\n0.016695 0.014519 0.875174 O\n0.016695 0.514519 0.624826 O\n0.483305 0.014519 0.875174 O\n0.516695 0.485481 0.375174 O\n0.983305 0.985481 0.124826 O\n0.750000 0.375485 0.237639 O\n0.750000 0.875485 0.262361 O\n0.250000 0.624515 0.762361 O\n0.250000 0.124515 0.737639 O\n0.250000 0.840235 0.414100 F\n0.250000 0.340235 0.085900 F\n0.750000 0.159765 0.585900 F\n0.750000 0.659765 0.914100 F\n",
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"elements": [
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],
"chemical_system": "F-H-N-O-P-Sn",
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"density_atomic": 0.09222777445059015,
"volume": 563.8214768790538,
"volume_molar": 6.529639033224514,
"formula_full": "Sn4 P4 H20 N4 O16 F4",
"formula_reduced": "SnPH5NO4F",
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"updated_at": "2021-11-28T01:37:01.580000Z",
"spacegroup": 62
},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
"structure_string": "Sn4 H72 W12 C16 N24 O48\n1.0\n0.000000 -10.468620 -0.000000\n9.970025 -5.234310 -6.969731\n9.926376 -5.234310 13.137206\nSn H W C N O\n4 72 12 16 24 48\ndirect\n0.135804 0.182695 0.909734 Sn\n0.228232 0.317305 0.590266 Sn\n0.864196 0.817305 0.090266 Sn\n0.771768 0.682695 0.409734 Sn\n0.822491 0.147013 0.657431 H\n0.626935 0.352987 0.842569 H\n0.177509 0.852987 0.342569 H\n0.373065 0.647013 0.157431 H\n0.008582 0.112928 0.648895 H\n0.770405 0.387072 0.851105 H\n0.991418 0.887072 0.351105 H\n0.229595 0.612928 0.148895 H\n0.704451 0.029545 0.740265 H\n0.474261 0.470455 0.759735 H\n0.295549 0.970455 0.259735 H\n0.525739 0.529545 0.240265 H\n0.800282 0.923762 0.798468 H\n0.522512 0.576238 0.701532 H\n0.199718 0.076238 0.201532 H\n0.477488 0.423762 0.298468 H\n0.130575 0.965314 0.719659 H\n0.815548 0.534686 0.780341 H\n0.869425 0.034686 0.280341 H\n0.184452 0.465314 0.219659 H\n0.048994 0.876798 0.779067 H\n0.704859 0.623202 0.720933 H\n0.951006 0.123202 0.220933 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C\n0.103443 0.744323 0.611323 C\n0.540912 0.244323 0.111323 C\n0.896557 0.255677 0.388677 C\n0.937777 0.163384 0.920638 C\n0.021799 0.336616 0.579362 C\n0.062223 0.836616 0.079362 C\n0.978201 0.663384 0.420638 C\n0.302501 0.068297 0.959397 C\n0.330195 0.431703 0.540603 C\n0.697499 0.931703 0.040603 C\n0.669805 0.568297 0.459397 C\n0.914637 0.099510 0.674133 N\n0.688279 0.400490 0.825867 N\n0.085363 0.900490 0.325867 N\n0.311721 0.599510 0.174133 N\n0.796935 0.990545 0.758734 N\n0.546214 0.509455 0.741266 N\n0.203065 0.009455 0.241266 N\n0.453786 0.490545 0.258734 N\n0.038788 0.949622 0.746074 N\n0.734484 0.550378 0.753926 N\n0.961212 0.050378 0.253926 N\n0.265516 0.449622 0.246074 N\n0.348883 0.772859 0.857777 N\n0.979519 0.727141 0.642223 N\n0.651117 0.227141 0.142223 N\n0.020481 0.272859 0.357777 N\n0.481567 0.683374 0.951296 N\n0.116237 0.816626 0.548704 N\n0.518433 0.316626 0.048704 N\n0.883763 0.183374 0.451296 N\n0.542419 0.814801 0.859004 N\n0.216225 0.685199 0.640996 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"nsites": 176,
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"elements": [
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"W",
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"density": 3.2092983756224958,
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"volume": 2095.4245516832834,
"volume_molar": 7.169853183066266,
"formula_full": "Sn4 H72 W12 C16 N24 O48",
"formula_reduced": "SnH18W3C4(NO2)6",
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"energy": -1157.79853316,
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"spacegroup": 15
},
{
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}