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{
"id": "mp-1198334",
"created_at": "2022-09-04T14:42:52.826587Z",
"structure_string": "Tl4 Fe2 H24 S4 O28\n1.0\n12.781372 0.000000 0.000000\n0.000000 6.376944 0.000000\n0.000000 2.451805 8.995393\nTl Fe H S O\n4 2 24 4 28\ndirect\n0.139006 0.654253 0.620788 Tl\n0.639006 0.345747 0.879212 Tl\n0.860994 0.345747 0.379212 Tl\n0.360994 0.654253 0.120788 Tl\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.402801 0.676272 0.718688 H\n0.902801 0.323728 0.781312 H\n0.597199 0.323728 0.281312 H\n0.097199 0.676272 0.218688 H\n0.372166 0.906748 0.745903 H\n0.872166 0.093252 0.754097 H\n0.627834 0.093252 0.254097 H\n0.127834 0.906748 0.245903 H\n0.397967 0.069691 0.225769 H\n0.897967 0.930309 0.274231 H\n0.602033 0.930309 0.774231 H\n0.102033 0.069691 0.725769 H\n0.311451 0.008107 0.350741 H\n0.811451 0.991893 0.149259 H\n0.688549 0.991893 0.649259 H\n0.188549 0.008107 0.850741 H\n0.564220 0.660071 0.401338 H\n0.064220 0.339929 0.098662 H\n0.435780 0.339929 0.598662 H\n0.935780 0.660071 0.901338 H\n0.644670 0.673994 0.526390 H\n0.144670 0.326006 0.973610 H\n0.355330 0.326006 0.473610 H\n0.855330 0.673994 0.026390 H\n0.360512 0.264492 0.903710 S\n0.860512 0.735508 0.596290 S\n0.639488 0.735508 0.096290 S\n0.139488 0.264492 0.403710 S\n0.267954 0.401232 0.915860 O\n0.767954 0.598768 0.584140 O\n0.732046 0.598768 0.084140 O\n0.232046 0.401232 0.415860 O\n0.424412 0.220673 0.042372 O\n0.924412 0.779327 0.457628 O\n0.575588 0.779327 0.957628 O\n0.075588 0.220673 0.542372 O\n0.427415 0.387831 0.776460 O\n0.927415 0.612169 0.723540 O\n0.572585 0.612169 0.223540 O\n0.072585 0.387831 0.276460 O\n0.324725 0.054471 0.875409 O\n0.824725 0.945529 0.624591 O\n0.675275 0.945529 0.124591 O\n0.175275 0.054471 0.375409 O\n0.388175 0.831182 0.668404 O\n0.888175 0.168818 0.831596 O\n0.611825 0.168818 0.331596 O\n0.111825 0.831182 0.168404 O\n0.384705 0.976308 0.327646 O\n0.884705 0.023692 0.172354 O\n0.615295 0.023692 0.672354 O\n0.115295 0.976308 0.827646 O\n0.569905 0.699763 0.496769 O\n0.069905 0.300237 0.003231 O\n0.430095 0.300237 0.503231 O\n0.930095 0.699763 0.996769 O\n",
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"H",
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],
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"density": 3.464439042752112,
"density_atomic": 0.0845632117269204,
"volume": 733.1793428118166,
"volume_molar": 7.121466459253313,
"formula_full": "Tl4 Fe2 H24 S4 O28",
"formula_reduced": "Tl2FeH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -355.17520338,
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"energy_uncorrected": -331.42720338,
"band_gap": 3.9101,
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"is_magnetic": true,
"total_magnetization": 8.0004867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.408000Z",
"spacegroup": 14
},
{
"id": "mp-768678",
"created_at": "2022-09-04T14:42:52.830311Z",
"structure_string": "Li4 Sn8 S12 O48\n1.0\n9.425205 0.000000 0.000000\n0.000000 8.941537 0.000000\n0.000000 8.809751 12.902867\nLi Sn S O\n4 8 12 48\ndirect\n0.778639 0.993387 0.316193 Li\n0.278639 0.006613 0.183807 Li\n0.721361 0.993387 0.816193 Li\n0.221361 0.006613 0.683807 Li\n0.532151 0.371464 0.881559 Sn\n0.956256 0.165001 0.096276 Sn\n0.032151 0.628536 0.618441 Sn\n0.456256 0.834999 0.403724 Sn\n0.543744 0.165001 0.596276 Sn\n0.967849 0.371464 0.381559 Sn\n0.043744 0.834999 0.903724 Sn\n0.467849 0.628536 0.118441 Sn\n0.264818 0.436925 0.012288 S\n0.370867 0.744037 0.659613 S\n0.104918 0.033202 0.354439 S\n0.604918 0.966798 0.145561 S\n0.870867 0.255963 0.840387 S\n0.764818 0.563075 0.487712 S\n0.235182 0.436925 0.512288 S\n0.129133 0.744037 0.159613 S\n0.395082 0.033202 0.854439 S\n0.895082 0.966798 0.645561 S\n0.629133 0.255963 0.340387 S\n0.735182 0.563075 0.987712 S\n0.861416 0.452688 0.044519 O\n0.873723 0.830440 0.619780 O\n0.601990 0.131148 0.307724 O\n0.694808 0.538363 0.903500 O\n0.384236 0.495246 0.936361 O\n0.219627 0.681816 0.689036 O\n0.391069 0.842419 0.545937 O\n0.977649 0.080625 0.287295 O\n0.229731 0.242678 0.060329 O\n0.234535 0.029900 0.300600 O\n0.086696 0.848085 0.451327 O\n0.470674 0.586376 0.712523 O\n0.970674 0.413624 0.787477 O\n0.586696 0.151915 0.048673 O\n0.734535 0.970100 0.199400 O\n0.729731 0.757322 0.439671 O\n0.891069 0.157581 0.954063 O\n0.477649 0.919375 0.212705 O\n0.719627 0.318184 0.810964 O\n0.884236 0.504754 0.563639 O\n0.194808 0.461637 0.596500 O\n0.373723 0.169560 0.880220 O\n0.101990 0.868852 0.192276 O\n0.361416 0.547312 0.455481 O\n0.638584 0.452688 0.544519 O\n0.898010 0.131148 0.807724 O\n0.626277 0.830440 0.119780 O\n0.805192 0.538363 0.403500 O\n0.115764 0.495246 0.436361 O\n0.280373 0.681816 0.189036 O\n0.522351 0.080625 0.787295 O\n0.108931 0.842419 0.045937 O\n0.270269 0.242678 0.560329 O\n0.265465 0.029900 0.800600 O\n0.413304 0.848085 0.951327 O\n0.029326 0.586376 0.212523 O\n0.529326 0.413624 0.287477 O\n0.913304 0.151915 0.548673 O\n0.765465 0.970100 0.699400 O\n0.770269 0.757322 0.939671 O\n0.022351 0.919375 0.712705 O\n0.608931 0.157581 0.454063 O\n0.780373 0.318184 0.310964 O\n0.615764 0.504754 0.063639 O\n0.305192 0.461637 0.096500 O\n0.398010 0.868852 0.692276 O\n0.126277 0.169560 0.380220 O\n0.138584 0.547312 0.955481 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-O-S-Sn",
"density": 3.252964288538183,
"density_atomic": 0.0662130041627735,
"volume": 1087.3996869708578,
"volume_molar": 9.095102746275616,
"formula_full": "Li4 Sn8 S12 O48",
"formula_reduced": "LiSn2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -461.49689955,
"energy_per_atom": -6.409679160416667,
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"band_gap": 4.228,
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"updated_at": "2021-11-28T01:35:49.111000Z",
"spacegroup": 14
},
{
"id": "mp-1188931",
"created_at": "2022-09-04T14:42:52.849855Z",
"structure_string": "Pu4 B8 Os4\n1.0\n0.000000 -5.367901 0.000000\n-5.752076 0.000000 0.000000\n0.000000 0.000000 -6.455776\nPu B Os\n4 8 4\ndirect\n0.750000 0.497922 0.165808 Pu\n0.750000 0.997922 0.334192 Pu\n0.250000 0.502078 0.834192 Pu\n0.250000 0.002078 0.665808 Pu\n0.915756 0.135688 0.963350 B\n0.584244 0.635688 0.536650 B\n0.415756 0.864312 0.036650 B\n0.084244 0.364312 0.463350 B\n0.084244 0.864312 0.036650 B\n0.415756 0.364312 0.463350 B\n0.584244 0.135688 0.963350 B\n0.915756 0.635688 0.536650 B\n0.750000 0.313260 0.685372 Os\n0.750000 0.813260 0.814628 Os\n0.250000 0.686740 0.314628 Os\n0.250000 0.186740 0.185372 Os\n",
"nsites": 16,
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"elements": [
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],
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"density": 15.18991652429588,
"density_atomic": 0.08026799529107854,
"volume": 199.33224869985426,
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"formula_full": "Pu4 B8 Os4",
"formula_reduced": "PuB2Os",
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{
"id": "mp-667283",
"created_at": "2022-09-04T14:42:52.856715Z",
"structure_string": "Sr20 Re12 Cl4 O60\n1.0\n7.523613 0.000000 0.000000\n0.000000 10.692204 0.000000\n0.000000 0.000000 18.682889\nSr Re Cl O\n20 12 4 60\ndirect\n0.278275 0.489585 0.750000 Sr\n0.260369 0.386011 0.110147 Sr\n0.499662 0.753496 0.414853 Sr\n0.000338 0.253496 0.585147 Sr\n0.500338 0.246504 0.585147 Sr\n0.739631 0.613989 0.889853 Sr\n0.500338 0.246504 0.914853 Sr\n0.239631 0.886011 0.610147 Sr\n0.739631 0.613989 0.610147 Sr\n0.499662 0.753496 0.085147 Sr\n0.260369 0.386011 0.389853 Sr\n0.999662 0.746504 0.085147 Sr\n0.221725 0.989585 0.250000 Sr\n0.721725 0.510415 0.250000 Sr\n0.778275 0.010415 0.750000 Sr\n0.760369 0.113989 0.110147 Sr\n0.000338 0.253496 0.914853 Sr\n0.760369 0.113989 0.389853 Sr\n0.239631 0.886011 0.889853 Sr\n0.999662 0.746504 0.414853 Sr\n0.792292 0.440894 0.057302 Re\n0.220606 0.146393 0.750000 Re\n0.292292 0.059106 0.442698 Re\n0.292292 0.059106 0.057302 Re\n0.707708 0.940894 0.557302 Re\n0.792292 0.440894 0.442698 Re\n0.779394 0.853607 0.250000 Re\n0.279394 0.646393 0.250000 Re\n0.207708 0.559106 0.557302 Re\n0.707708 0.940894 0.942698 Re\n0.207708 0.559106 0.942698 Re\n0.720606 0.353607 0.750000 Re\n0.877214 0.243502 0.250000 Cl\n0.622786 0.743502 0.750000 Cl\n0.377214 0.256498 0.250000 Cl\n0.122786 0.756498 0.750000 Cl\n0.922874 0.929260 0.182093 O\n0.735767 0.604154 0.031148 O\n0.081760 0.560143 0.250000 O\n0.749367 0.726118 0.182560 O\n0.422874 0.570740 0.317907 O\n0.445917 0.194369 0.051517 O\n0.038526 0.488799 0.883696 O\n0.225739 0.099809 0.535702 O\n0.774261 0.900191 0.035702 O\n0.918240 0.439857 0.750000 O\n0.274261 0.599809 0.035702 O\n0.038526 0.488799 0.616304 O\n0.235767 0.895846 0.031148 O\n0.961474 0.511201 0.383696 O\n0.725739 0.400191 0.535702 O\n0.725739 0.400191 0.964298 O\n0.554083 0.805631 0.948483 O\n0.625348 0.389066 0.383237 O\n0.125348 0.110934 0.116763 O\n0.125348 0.110934 0.383237 O\n0.874652 0.889066 0.616763 O\n0.054083 0.694369 0.551517 O\n0.264233 0.395846 0.531148 O\n0.538526 0.011201 0.883696 O\n0.961474 0.511201 0.116304 O\n0.577126 0.429260 0.817907 O\n0.274261 0.599809 0.464298 O\n0.374652 0.610934 0.883237 O\n0.250633 0.273882 0.682560 O\n0.774261 0.900191 0.464298 O\n0.445917 0.194369 0.448483 O\n0.264233 0.395846 0.968852 O\n0.422874 0.570740 0.182093 O\n0.749367 0.726118 0.317440 O\n0.538526 0.011201 0.616304 O\n0.735767 0.604154 0.468852 O\n0.922874 0.929260 0.317907 O\n0.874652 0.889066 0.883237 O\n0.225739 0.099809 0.964298 O\n0.250633 0.273882 0.817440 O\n0.461474 0.988799 0.116304 O\n0.945917 0.305631 0.051517 O\n0.625348 0.389066 0.116763 O\n0.554083 0.805631 0.551517 O\n0.581760 0.939857 0.250000 O\n0.750633 0.226118 0.682560 O\n0.077126 0.070740 0.817907 O\n0.418240 0.060143 0.750000 O\n0.577126 0.429260 0.682093 O\n0.249367 0.773882 0.182560 O\n0.764233 0.104154 0.968852 O\n0.249367 0.773882 0.317440 O\n0.235767 0.895846 0.468852 O\n0.750633 0.226118 0.817440 O\n0.054083 0.694369 0.948483 O\n0.374652 0.610934 0.616763 O\n0.764233 0.104154 0.531148 O\n0.945917 0.305631 0.448483 O\n0.461474 0.988799 0.383696 O\n0.077126 0.070740 0.682093 O\n",
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"volume": 1502.9264163742941,
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"formula_full": "Sr20 Re12 Cl4 O60",
"formula_reduced": "Sr5Re3ClO15",
"formula_anonymous": "AB3C5D15",
"energy": -753.8155298500001,
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"updated_at": "2021-11-28T01:36:02.744000Z",
"spacegroup": 62
},
{
"id": "mp-1224034",
"created_at": "2022-09-04T14:42:52.869782Z",
"structure_string": "Ho2 Al3 Fe1\n1.0\n4.625027 -2.752912 0.000000\n4.625027 2.752912 0.000000\n2.986437 0.000000 4.477789\nHo Al Fe\n2 3 1\ndirect\n0.626402 0.626402 0.626402 Ho\n0.373598 0.373598 0.373598 Ho\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n",
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],
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"volume": 114.02503706779386,
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"formula_full": "Ho2 Al3 Fe1",
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"energy": -31.31405055,
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"updated_at": "2021-11-28T01:35:55.716000Z",
"spacegroup": 166
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{
"id": "mp-1101653",
"created_at": "2022-09-04T14:42:52.879229Z",
"structure_string": "Na1 Dy1 O2\n1.0\n5.658554 -1.715502 0.000000\n5.658554 1.715502 0.000000\n5.138466 0.000000 2.925465\nNa Dy O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Dy\n0.237189 0.237189 0.237189 O\n0.762811 0.762811 0.762811 O\n",
"nsites": 4,
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"formula_full": "Na1 Dy1 O2",
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{
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{
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{
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}