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{
"count": 146323,
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"results": [
{
"id": "mp-1224604",
"created_at": "2022-09-04T14:40:06.428812Z",
"structure_string": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48\n1.0\n10.117259 0.000000 0.000000\n3.542755 9.900338 0.000000\n3.520129 1.624428 9.775165\nK Na Li Ti Mn Fe Si O\n2 4 2 4 3 1 16 48\ndirect\n0.249821 0.431555 0.568097 K\n0.750285 0.567796 0.432047 K\n0.698032 0.051422 0.472524 Na\n0.802032 0.527435 0.948470 Na\n0.301974 0.948712 0.527181 Na\n0.198208 0.472459 0.051693 Na\n0.248818 0.926970 0.075446 Li\n0.750125 0.073116 0.926412 Li\n0.379646 0.143736 0.035408 Ti\n0.119678 0.965718 0.855815 Ti\n0.619780 0.855911 0.965267 Ti\n0.880967 0.033961 0.144286 Ti\n0.402003 0.655075 0.026661 Mn\n0.903764 0.026891 0.652691 Mn\n0.598003 0.345370 0.972950 Mn\n0.097011 0.971135 0.345814 Fe\n0.107478 0.706955 0.756307 Si\n0.392415 0.244056 0.293177 Si\n0.892677 0.292578 0.244254 Si\n0.607835 0.756059 0.706750 Si\n0.935594 0.742631 0.549891 Si\n0.564047 0.450194 0.257859 Si\n0.065391 0.255786 0.448834 Si\n0.435513 0.550323 0.742392 Si\n0.081173 0.251660 0.955870 Si\n0.418566 0.044328 0.748365 Si\n0.918672 0.748481 0.044359 Si\n0.581452 0.955825 0.251863 Si\n0.418034 0.750661 0.296333 Si\n0.080988 0.703854 0.251190 Si\n0.581301 0.250514 0.703166 Si\n0.919091 0.296204 0.749008 Si\n0.019884 0.667884 0.671866 O\n0.479501 0.328733 0.332672 O\n0.980046 0.332799 0.327785 O\n0.520122 0.671870 0.667494 O\n0.905185 0.129013 0.274049 O\n0.598215 0.726730 0.869175 O\n0.097865 0.869246 0.727014 O\n0.401948 0.273176 0.130902 O\n0.261004 0.812277 0.395981 O\n0.237065 0.602379 0.193131 O\n0.736765 0.192636 0.601154 O\n0.763457 0.398539 0.806502 O\n0.063061 0.869168 0.213174 O\n0.435900 0.788202 0.131435 O\n0.936150 0.130918 0.787857 O\n0.564159 0.212228 0.868376 O\n0.256365 0.072652 0.168343 O\n0.242949 0.832159 0.927534 O\n0.743324 0.926616 0.832249 O\n0.756953 0.168226 0.073813 O\n0.240988 0.268476 0.939995 O\n0.258614 0.060302 0.731578 O\n0.758733 0.731563 0.060693 O\n0.741558 0.939440 0.268375 O\n0.069304 0.092269 0.997229 O\n0.430605 0.002657 0.907743 O\n0.930390 0.907915 0.002993 O\n0.569477 0.997174 0.092501 O\n0.773606 0.712713 0.609762 O\n0.726234 0.389165 0.288280 O\n0.226720 0.287224 0.390085 O\n0.273575 0.610223 0.711829 O\n0.920157 0.903743 0.511988 O\n0.580792 0.486703 0.096634 O\n0.081182 0.094940 0.484123 O\n0.419069 0.513784 0.903558 O\n0.035925 0.658930 0.921726 O\n0.464673 0.078534 0.341282 O\n0.963514 0.340771 0.078726 O\n0.535854 0.921641 0.658866 O\n0.965300 0.672030 0.185669 O\n0.533969 0.814792 0.329265 O\n0.034820 0.328459 0.814377 O\n0.464955 0.185605 0.671407 O\n0.017855 0.658660 0.420528 O\n0.480994 0.581023 0.341017 O\n0.983439 0.338243 0.579644 O\n0.517407 0.420198 0.659235 O\n",
"nsites": 80,
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"elements": [
"K",
"Na",
"Li",
"Ti",
"Mn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Li-Mn-Na-O-Si-Ti",
"density": 3.075605519502979,
"density_atomic": 0.08170582140782158,
"volume": 979.1224006021891,
"volume_molar": 7.370516147119365,
"formula_full": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48",
"formula_reduced": "K2Na4Li2Ti4Mn3Fe(SiO3)16",
"formula_anonymous": "AB2C2D3E4F4G16H48",
"energy": -646.02792316,
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"energy_uncorrected": -605.79192316,
"band_gap": 1.7582,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.680000Z",
"spacegroup": 1
},
{
"id": "mp-728472",
"created_at": "2022-09-04T14:42:22.771604Z",
"structure_string": "Fe2 P4 H48 C16 S8 N2 Cl2 O8\n1.0\n7.360818 0.000000 0.000000\n-0.063236 8.795919 0.000000\n-1.314201 -1.700042 16.714409\nFe P H C S N Cl O\n2 4 48 16 8 2 2 8\ndirect\n0.251054 0.831108 0.756642 Fe\n0.748946 0.168892 0.243358 Fe\n0.186416 0.676074 0.905805 P\n0.813584 0.323926 0.094195 P\n0.265936 0.773152 0.573504 P\n0.734064 0.226848 0.426496 P\n0.387997 0.917996 0.060076 H\n0.612003 0.082004 0.939924 H\n0.318011 0.956750 0.959819 H\n0.681989 0.043250 0.040181 H\n0.160515 0.980282 0.036457 H\n0.839485 0.019718 0.963543 H\n0.168272 0.301637 0.966403 H\n0.831728 0.698363 0.033597 H\n0.271072 0.460220 0.028807 H\n0.728928 0.539780 0.971193 H\n0.369842 0.390924 0.937728 H\n0.630158 0.609076 0.062272 H\n0.375130 0.462172 0.568401 H\n0.624870 0.537828 0.431599 H\n0.131191 0.451538 0.548658 H\n0.868809 0.548462 0.451342 H\n0.275791 0.403456 0.469141 H\n0.724209 0.596544 0.530859 H\n0.144289 0.086830 0.575392 H\n0.855711 0.913170 0.424608 H\n0.264813 0.126968 0.490771 H\n0.735187 0.873032 0.509229 H\n0.389688 0.088321 0.582558 H\n0.610312 0.911679 0.417442 H\n0.382447 0.516333 0.281387 H\n0.617553 0.483667 0.718613 H\n0.504823 0.694678 0.283720 H\n0.495177 0.305322 0.716280 H\n0.380039 0.654086 0.367629 H\n0.619961 0.345914 0.632371 H\n0.048421 0.514351 0.269905 H\n0.951579 0.485649 0.730095 H\n0.057390 0.649632 0.357763 H\n0.942611 0.350368 0.642237 H\n0.929008 0.691805 0.266967 H\n0.070992 0.308195 0.733033 H\n0.223534 0.894880 0.358182 H\n0.776466 0.105120 0.641818 H\n0.097498 0.928746 0.266031 H\n0.902502 0.071254 0.733969 H\n0.343607 0.928781 0.272591 H\n0.656393 0.071219 0.727409 H\n0.091750 0.742348 0.151814 H\n0.908250 0.257652 0.848186 H\n0.207546 0.565096 0.157286 H\n0.792454 0.434904 0.842714 H\n0.337439 0.740198 0.158512 H\n0.662561 0.259802 0.841488 H\n0.273831 0.912348 0.013925 C\n0.726169 0.087652 0.986075 C\n0.242369 0.410081 0.966908 C\n0.757631 0.589919 0.033092 C\n0.260672 0.477939 0.524342 C\n0.739328 0.522061 0.475658 C\n0.265933 0.061487 0.542748 C\n0.734067 0.938513 0.457252 C\n0.383977 0.638492 0.302502 C\n0.616023 0.361508 0.697498 C\n0.050000 0.636005 0.292198 C\n0.950000 0.363995 0.707802 C\n0.220407 0.878525 0.292692 C\n0.779593 0.121475 0.707308 C\n0.214055 0.687689 0.176548 C\n0.785945 0.312311 0.823452 C\n0.421168 0.678944 0.852295 S\n0.578832 0.321056 0.147705 S\n0.984232 0.767611 0.842140 S\n0.015768 0.232389 0.157860 S\n0.041497 0.777106 0.633555 S\n0.958503 0.222894 0.366445 S\n0.490002 0.777864 0.647645 S\n0.509998 0.222136 0.352355 S\n0.216970 0.710086 0.266140 N\n0.783030 0.289914 0.733860 N\n0.300667 0.093299 0.793066 Cl\n0.699333 0.906701 0.206934 Cl\n0.214461 0.753865 0.997249 O\n0.785539 0.246135 0.002751 O\n0.123695 0.507866 0.922061 O\n0.876305 0.492134 0.077939 O\n0.260858 0.633064 0.502925 O\n0.739142 0.366936 0.497075 O\n0.263838 0.902065 0.511367 O\n0.736162 0.097935 0.488633 O\n",
"nsites": 90,
"nelements": 8,
"elements": [
"Fe",
"P",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O-P-S",
"density": 1.4724085264580182,
"density_atomic": 0.08316568773564643,
"volume": 1082.1770666537066,
"volume_molar": 7.24113624736947,
"formula_full": "Fe2 P4 H48 C16 S8 N2 Cl2 O8",
"formula_reduced": "FeP2H24C8S4NClO4",
"formula_anonymous": "ABCD2E4F4G8H24",
"energy": -488.3513319300001,
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"updated_at": "2021-11-28T01:35:46.282000Z",
"spacegroup": 2
},
{
"id": "mp-1213587",
"created_at": "2022-09-04T14:43:54.124542Z",
"structure_string": "K4 Ba2 Na4 Ti8 Mn1 Si16 W8 O58\n1.0\n7.142158 7.824797 0.000000\n-7.142158 7.824797 0.000000\n0.000000 6.048685 13.214019\nK Ba Na Ti Mn Si W O\n4 2 4 8 1 16 8 58\ndirect\n0.410209 0.410209 0.182328 K\n0.589791 0.589791 0.817672 K\n0.912590 0.912590 0.692761 K\n0.087410 0.087410 0.307239 K\n0.603983 0.603983 0.329762 Ba\n0.396017 0.396017 0.670238 Ba\n0.478017 0.971086 0.385294 Na\n0.521983 0.028914 0.614706 Na\n0.028914 0.521983 0.614706 Na\n0.971086 0.478017 0.385294 Na\n0.727215 0.272785 0.500000 Ti\n0.272785 0.727215 0.500000 Ti\n0.765420 0.234580 0.000000 Ti\n0.234580 0.765420 0.000000 Ti\n0.737764 0.264235 0.257179 Ti\n0.262236 0.735765 0.742821 Ti\n0.735765 0.262236 0.742821 Ti\n0.264235 0.737764 0.257179 Ti\n0.000000 0.000000 0.000000 Mn\n0.263107 0.043296 0.061115 Si\n0.736893 0.956704 0.938885 Si\n0.956704 0.736893 0.938885 Si\n0.043296 0.263107 0.061115 Si\n0.520051 0.735113 0.063378 Si\n0.479949 0.264887 0.936622 Si\n0.264887 0.479949 0.936622 Si\n0.735113 0.520051 0.063378 Si\n0.764624 0.985605 0.440281 Si\n0.235375 0.014395 0.559719 Si\n0.014395 0.235376 0.559719 Si\n0.985605 0.764625 0.440281 Si\n0.458072 0.243322 0.439552 Si\n0.541928 0.756678 0.560448 Si\n0.756678 0.541928 0.560448 Si\n0.243322 0.458072 0.439552 Si\n0.751611 0.966907 0.214968 W\n0.248389 0.033093 0.785032 W\n0.033093 0.248389 0.785032 W\n0.966907 0.751611 0.214968 W\n0.495518 0.050749 0.164541 W\n0.504482 0.949251 0.835459 W\n0.949251 0.504482 0.835459 W\n0.050749 0.495518 0.164541 W\n0.613450 0.866057 0.028872 O\n0.386550 0.133943 0.971128 O\n0.133943 0.386550 0.971128 O\n0.866057 0.613450 0.028872 O\n0.320017 0.767163 0.353619 O\n0.679983 0.232837 0.646381 O\n0.232837 0.679983 0.646381 O\n0.767163 0.320017 0.353619 O\n0.151028 0.151028 0.099831 O\n0.848972 0.848972 0.900169 O\n0.612141 0.612141 0.030714 O\n0.387859 0.387859 0.969286 O\n0.639336 0.639336 0.605925 O\n0.360664 0.360664 0.394075 O\n0.445157 0.684498 0.184047 O\n0.554843 0.315502 0.815953 O\n0.315502 0.554843 0.815953 O\n0.684498 0.445157 0.184047 O\n0.789682 0.039906 0.997855 O\n0.210318 0.960094 0.002145 O\n0.960094 0.210318 0.002145 O\n0.039906 0.789682 0.997855 O\n0.633671 0.887483 0.482540 O\n0.366329 0.112517 0.517460 O\n0.112517 0.366329 0.517460 O\n0.887483 0.633671 0.482540 O\n0.731291 0.082646 0.510517 O\n0.268709 0.917354 0.489483 O\n0.917354 0.268709 0.489483 O\n0.082646 0.731291 0.510517 O\n0.581350 0.229426 0.004693 O\n0.418650 0.770574 0.995307 O\n0.770574 0.418650 0.995307 O\n0.229426 0.581350 0.004693 O\n0.527340 0.288581 0.509488 O\n0.472660 0.711419 0.490512 O\n0.711419 0.472660 0.490512 O\n0.288581 0.527340 0.509488 O\n0.697775 0.169572 0.150585 O\n0.302225 0.830428 0.849415 O\n0.830428 0.302225 0.849415 O\n0.169572 0.697775 0.150585 O\n0.554100 0.204688 0.341622 O\n0.445900 0.795312 0.658378 O\n0.795312 0.445900 0.658378 O\n0.204688 0.554100 0.341622 O\n0.791791 0.062819 0.319239 O\n0.208209 0.937181 0.680761 O\n0.937181 0.208209 0.680761 O\n0.062819 0.791791 0.319239 O\n0.313908 0.951834 0.157111 O\n0.686092 0.048166 0.842889 O\n0.048166 0.686092 0.842889 O\n0.951834 0.313908 0.157111 O\n0.953821 0.953821 0.157426 O\n0.046179 0.046179 0.842574 O\n0.896587 0.896587 0.457812 O\n0.103413 0.103413 0.542188 O\n",
"nsites": 101,
"nelements": 8,
"elements": [
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"Ti",
"Mn",
"Si",
"W",
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],
"chemical_system": "Ba-K-Mn-Na-O-Si-Ti-W",
"density": 4.282378351402225,
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"volume": 1476.9556532742072,
"volume_molar": 8.806371129004981,
"formula_full": "K4 Ba2 Na4 Ti8 Mn1 Si16 W8 O58",
"formula_reduced": "K4Ba2Na4Ti8MnSi16(W4O29)2",
"formula_anonymous": "AB2C4D4E8F8G16H58",
"energy": -819.63846226,
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"updated_at": "2021-11-28T01:36:21.480000Z",
"spacegroup": 12
},
{
"id": "mp-562835",
"created_at": "2022-09-04T14:45:14.806621Z",
"structure_string": "Ga2 Co2 P2 H36 C18 N2 Cl4 O6\n1.0\n11.661629 0.000000 0.000000\n0.000000 7.628248 0.000000\n0.000000 2.177093 10.572802\nGa Co P H C N Cl O\n2 2 2 36 18 2 4 6\ndirect\n0.750000 0.213034 0.808859 Ga\n0.250000 0.786966 0.191141 Ga\n0.250000 0.713234 0.414612 Co\n0.750000 0.286766 0.585388 Co\n0.750000 0.323342 0.378755 P\n0.250000 0.676658 0.621245 P\n0.430685 0.090736 0.119882 H\n0.750000 0.761457 0.072432 H\n0.069315 0.090736 0.119882 H\n0.750000 0.151984 0.213142 H\n0.854545 0.702545 0.891831 H\n0.930685 0.909264 0.880118 H\n0.673509 0.038090 0.350217 H\n0.853240 0.863266 0.746403 H\n0.146760 0.136734 0.253597 H\n0.870866 0.585009 0.318406 H\n0.173509 0.961910 0.649783 H\n0.326922 0.032174 0.938704 H\n0.173078 0.032174 0.938704 H\n0.546980 0.384961 0.340404 H\n0.953020 0.384961 0.340404 H\n0.826491 0.038090 0.350217 H\n0.370866 0.414991 0.681594 H\n0.250000 0.238543 0.927568 H\n0.826922 0.967826 0.061296 H\n0.145455 0.297455 0.108169 H\n0.673078 0.967826 0.061296 H\n0.370952 0.547781 0.800939 H\n0.046980 0.615039 0.659596 H\n0.353240 0.136734 0.253597 H\n0.870952 0.452219 0.199061 H\n0.629048 0.452219 0.199061 H\n0.354545 0.297455 0.108169 H\n0.569315 0.909264 0.880118 H\n0.645455 0.702545 0.891831 H\n0.629134 0.585009 0.318406 H\n0.250000 0.848016 0.786858 H\n0.646760 0.863266 0.746403 H\n0.326491 0.961910 0.649783 H\n0.129048 0.547781 0.800939 H\n0.453020 0.615039 0.659596 H\n0.129134 0.414991 0.681594 H\n0.250000 0.486046 0.408393 C\n0.627354 0.447896 0.301459 C\n0.353978 0.153391 0.150417 C\n0.146022 0.153391 0.150417 C\n0.127354 0.552104 0.698541 C\n0.886830 0.191520 0.597982 C\n0.646022 0.846609 0.849583 C\n0.750000 0.117735 0.317085 C\n0.750000 0.905653 0.030828 C\n0.372646 0.552104 0.698541 C\n0.750000 0.513954 0.591607 C\n0.113170 0.808480 0.402018 C\n0.250000 0.882265 0.682915 C\n0.853978 0.846609 0.849583 C\n0.386830 0.808480 0.402018 C\n0.613170 0.191520 0.597982 C\n0.872646 0.447896 0.301459 C\n0.250000 0.094347 0.969172 C\n0.250000 0.068382 0.109076 N\n0.750000 0.931618 0.890924 N\n0.598076 0.296317 0.911933 Cl\n0.098076 0.703683 0.088067 Cl\n0.401924 0.703683 0.088067 Cl\n0.901924 0.296317 0.911933 Cl\n0.250000 0.332559 0.409617 O\n0.518419 0.140109 0.601117 O\n0.018419 0.859891 0.398883 O\n0.981581 0.140109 0.601117 O\n0.481581 0.859891 0.398883 O\n0.750000 0.667441 0.590383 O\n",
"nsites": 72,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Cl-Co-Ga-H-N-O-P",
"density": 1.478737143570802,
"density_atomic": 0.07655232276802909,
"volume": 940.5331856249004,
"volume_molar": 7.866698935117165,
"formula_full": "Ga2 Co2 P2 H36 C18 N2 Cl4 O6",
"formula_reduced": "GaCoPH18C9NCl2O3",
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"energy": -405.56545998,
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"updated_at": "2021-11-28T01:36:55.306000Z",
"spacegroup": 11
},
{
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{
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0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 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{
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O\n0.742749 0.638549 0.712121 O\n0.242749 0.138549 0.787879 O\n0.426628 0.455087 0.289996 O\n0.926628 0.955087 0.210004 O\n0.573372 0.544913 0.710004 O\n0.073372 0.044913 0.789996 O\n0.438592 0.325252 0.514118 O\n0.938592 0.825252 0.985882 O\n0.561408 0.674748 0.485882 O\n0.061408 0.174748 0.014118 O\n0.532218 0.436468 0.425103 O\n0.032218 0.936468 0.074897 O\n0.467782 0.563532 0.574897 O\n0.967782 0.063532 0.925103 O\n0.204257 0.304800 0.145932 O\n0.704257 0.804800 0.354068 O\n0.795743 0.695200 0.854068 O\n0.295743 0.195200 0.645932 O\n0.258350 0.312696 0.019533 O\n0.758350 0.812696 0.480467 O\n0.741650 0.687304 0.980467 O\n0.241650 0.187304 0.519533 O\n0.478892 0.337052 0.001707 O\n0.978892 0.837052 0.498293 O\n0.521108 0.662948 0.998293 O\n0.021108 0.162948 0.501707 O\n0.545054 0.448601 0.100241 O\n0.045054 0.948601 0.399759 O\n0.454946 0.551399 0.899759 O\n0.954946 0.051399 0.600241 O\n0.032233 0.340246 0.251353 O\n0.532233 0.840246 0.248647 O\n0.967767 0.659754 0.748647 O\n0.467767 0.159754 0.751353 O\n0.043689 0.519826 0.210396 O\n0.543689 0.019826 0.289604 O\n0.956311 0.480174 0.789604 O\n0.456311 0.980174 0.710396 O\n0.842407 0.276045 0.324481 O\n0.342407 0.776045 0.175519 O\n0.157593 0.723955 0.675519 O\n0.657593 0.223955 0.824481 O\n0.716971 0.405624 0.315183 O\n0.216971 0.905624 0.184817 O\n0.283029 0.594376 0.684817 O\n0.783029 0.094376 0.815183 O\n0.260358 0.589930 0.309342 F\n0.760358 0.089930 0.190658 F\n0.739642 0.410070 0.690658 F\n0.239642 0.910070 0.809342 F\n0.189585 0.499285 0.396666 F\n0.689585 0.999285 0.103334 F\n0.810415 0.500715 0.603334 F\n0.310415 0.000715 0.896666 F\n0.341345 0.577251 0.410775 F\n0.841345 0.077251 0.089225 F\n0.658655 0.422749 0.589225 F\n0.158655 0.922749 0.910775 F\n0.458025 0.151726 0.418409 F\n0.958025 0.651726 0.081591 F\n0.541975 0.848274 0.581591 F\n0.041975 0.348274 0.918409 F\n0.609439 0.228027 0.434596 F\n0.109439 0.728027 0.065404 F\n0.390561 0.771973 0.565404 F\n0.890561 0.271973 0.934596 F\n0.529469 0.246384 0.333228 F\n0.029469 0.746384 0.166772 F\n0.470531 0.753616 0.666772 F\n0.970531 0.253616 0.833228 F\n0.269174 0.524745 0.157116 F\n0.769174 0.024745 0.342884 F\n0.730826 0.475255 0.842884 F\n0.230826 0.975255 0.657116 F\n0.330366 0.531253 0.048337 F\n0.830366 0.031253 0.451663 F\n0.669634 0.468747 0.951663 F\n0.169634 0.968747 0.548337 F\n0.166710 0.500310 0.065588 F\n0.666710 0.000310 0.434412 F\n0.833290 0.499690 0.934412 F\n0.333290 0.999690 0.565588 F\n0.513452 0.160648 0.102103 F\n0.013452 0.660648 0.397897 F\n0.486548 0.839352 0.897897 F\n0.986548 0.339352 0.602103 F\n0.572353 0.264861 0.186116 F\n0.072353 0.764861 0.313884 F\n0.427647 0.735139 0.813884 F\n0.927647 0.235139 0.686116 F\n0.653307 0.258294 0.084376 F\n0.153307 0.758294 0.415624 F\n0.346693 0.741706 0.915624 F\n0.846693 0.241706 0.584376 F\n0.852042 0.301589 0.159153 F\n0.352042 0.801589 0.340847 F\n0.147958 0.698411 0.840847 F\n0.647958 0.198411 0.659153 F\n0.858728 0.458189 0.119352 F\n0.358728 0.958189 0.380648 F\n0.141272 0.541811 0.880648 F\n0.641272 0.041811 0.619352 F\n0.982272 0.361826 0.095252 F\n0.482272 0.861826 0.404748 F\n0.017728 0.638174 0.904748 F\n0.517728 0.138174 0.595252 F\n0.954415 0.420383 0.429440 F\n0.454415 0.920383 0.070560 F\n0.045585 0.579617 0.570560 F\n0.545585 0.079617 0.929440 F\n0.800717 0.369569 0.465317 F\n0.300717 0.869569 0.034683 F\n0.199283 0.630431 0.534683 F\n0.699283 0.130431 0.965317 F\n0.833097 0.524927 0.425681 F\n0.333097 0.024927 0.074319 F\n0.166903 0.475073 0.574319 F\n0.666903 0.975073 0.925681 F\n",
"nsites": 244,
"nelements": 7,
"elements": [
"Tb",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S-Tb",
"density": 2.202997682589429,
"density_atomic": 0.07428333922012614,
"volume": 3284.7204038168934,
"volume_molar": 8.106987143044826,
"formula_full": "Tb4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "TbH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
"energy": -1435.84563694,
"energy_per_atom": -5.884613266147541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.53363694,
"band_gap": 5.6766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.810000Z",
"spacegroup": 14
}
]
}