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{
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{
"id": "mp-729188",
"created_at": "2022-09-04T14:46:59.946688Z",
"structure_string": "Sb16 H80 C24 F48\n1.0\n11.686129 0.000000 0.000000\n0.000000 7.454426 0.000000\n0.000000 6.728772 26.529393\nSb H C F\n16 80 24 48\ndirect\n0.655178 0.177652 0.576066 Sb\n0.844822 0.177652 0.076066 Sb\n0.344822 0.822348 0.423934 Sb\n0.155178 0.822348 0.923934 Sb\n0.366014 0.512073 0.169880 Sb\n0.133986 0.512073 0.669880 Sb\n0.633986 0.487927 0.830120 Sb\n0.866014 0.487927 0.330120 Sb\n0.864171 0.013159 0.733854 Sb\n0.635829 0.013159 0.233854 Sb\n0.135829 0.986841 0.266146 Sb\n0.364171 0.986841 0.766146 Sb\n0.237528 0.218916 0.537111 Sb\n0.262472 0.218916 0.037111 Sb\n0.762472 0.781084 0.462889 Sb\n0.737528 0.781084 0.962889 Sb\n0.590163 0.271394 0.520570 H\n0.909837 0.271394 0.020570 H\n0.409837 0.728606 0.479430 H\n0.090163 0.728606 0.979430 H\n0.364979 0.290667 0.165036 H\n0.135021 0.290667 0.665036 H\n0.635021 0.709333 0.834964 H\n0.864979 0.709333 0.334964 H\n0.523360 0.894193 0.571011 H\n0.976640 0.894193 0.071011 H\n0.476640 0.105807 0.428989 H\n0.023360 0.105807 0.928989 H\n0.549176 0.890415 0.636442 H\n0.950824 0.890415 0.136442 H\n0.450824 0.109585 0.363558 H\n0.049176 0.109585 0.863558 H\n0.657420 0.807783 0.599836 H\n0.842580 0.807783 0.099836 H\n0.342580 0.192217 0.400164 H\n0.157420 0.192217 0.900164 H\n0.552921 0.454070 0.604656 H\n0.947079 0.454070 0.104656 H\n0.447079 0.545930 0.395344 H\n0.052921 0.545930 0.895344 H\n0.685644 0.396751 0.638826 H\n0.814356 0.396751 0.138826 H\n0.314356 0.603249 0.361174 H\n0.185644 0.603249 0.861174 H\n0.561074 0.252843 0.657303 H\n0.938926 0.252843 0.157303 H\n0.438926 0.747157 0.342697 H\n0.061074 0.747157 0.842697 H\n0.873774 0.165489 0.602922 H\n0.626226 0.165489 0.102922 H\n0.126226 0.834511 0.397078 H\n0.373774 0.834511 0.897078 H\n0.860340 0.305088 0.538957 H\n0.639660 0.305088 0.038957 H\n0.139660 0.694912 0.461043 H\n0.360340 0.694912 0.961043 H\n0.857207 0.056607 0.551288 H\n0.642793 0.056607 0.051288 H\n0.142793 0.943393 0.448712 H\n0.357207 0.943393 0.948712 H\n0.425138 0.657278 0.245300 H\n0.074862 0.657278 0.745300 H\n0.574862 0.342722 0.754700 H\n0.925138 0.342722 0.254700 H\n0.316870 0.483086 0.266958 H\n0.183130 0.483086 0.766958 H\n0.683130 0.516914 0.733042 H\n0.816870 0.516914 0.233042 H\n0.463260 0.413936 0.260697 H\n0.036740 0.413936 0.760697 H\n0.536740 0.586064 0.739303 H\n0.963260 0.586064 0.239303 H\n0.207876 0.776921 0.149783 H\n0.292124 0.776921 0.649783 H\n0.792124 0.223079 0.850217 H\n0.707876 0.223079 0.350217 H\n0.197574 0.634542 0.105139 H\n0.302426 0.634542 0.605139 H\n0.802426 0.365458 0.894861 H\n0.697574 0.365458 0.394861 H\n0.140054 0.551459 0.167992 H\n0.359946 0.551459 0.667992 H\n0.859946 0.448541 0.832008 H\n0.640054 0.448541 0.332008 H\n0.579303 0.577716 0.139237 H\n0.920697 0.577716 0.639237 H\n0.420697 0.422284 0.860763 H\n0.079303 0.422284 0.360763 H\n0.485737 0.630383 0.085161 H\n0.014263 0.630383 0.585161 H\n0.514263 0.369617 0.914839 H\n0.985737 0.369617 0.414839 H\n0.500090 0.793105 0.124152 H\n0.999910 0.793105 0.624152 H\n0.499910 0.206895 0.875848 H\n0.000090 0.206895 0.375848 H\n0.587327 0.905948 0.599102 C\n0.912673 0.905948 0.099102 C\n0.412673 0.094052 0.400898 C\n0.087327 0.094052 0.900898 C\n0.607435 0.342749 0.625859 C\n0.892565 0.342749 0.125859 C\n0.392565 0.657251 0.374141 C\n0.107435 0.657251 0.874141 C\n0.835369 0.176644 0.565833 C\n0.664631 0.176644 0.065833 C\n0.164631 0.823356 0.434167 C\n0.335369 0.823356 0.934167 C\n0.396869 0.516842 0.246010 C\n0.103131 0.516842 0.746010 C\n0.603131 0.483158 0.753990 C\n0.896869 0.483158 0.253990 C\n0.206222 0.635787 0.144926 C\n0.293778 0.635787 0.644926 C\n0.793778 0.364213 0.855074 C\n0.706222 0.364213 0.355074 C\n0.500419 0.647318 0.123187 C\n0.999581 0.647318 0.623187 C\n0.499581 0.352682 0.876813 C\n0.000419 0.352682 0.376813 C\n0.844356 0.755985 0.768039 F\n0.655644 0.755985 0.268039 F\n0.155644 0.244015 0.231961 F\n0.344356 0.244015 0.731961 F\n0.758396 0.983746 0.682144 F\n0.741604 0.983746 0.182144 F\n0.241604 0.016254 0.317856 F\n0.258396 0.016254 0.817856 F\n0.970820 0.044513 0.784540 F\n0.529180 0.044513 0.284540 F\n0.029180 0.955487 0.215460 F\n0.470820 0.955487 0.715460 F\n0.884196 0.270033 0.698512 F\n0.615804 0.270033 0.198512 F\n0.115804 0.729967 0.301488 F\n0.384196 0.729967 0.801488 F\n0.741195 0.081638 0.771571 F\n0.758805 0.081638 0.271571 F\n0.258805 0.918362 0.228429 F\n0.241195 0.918362 0.728429 F\n0.986168 0.947221 0.695023 F\n0.513832 0.947221 0.195023 F\n0.013832 0.052779 0.304977 F\n0.486168 0.052779 0.804977 F\n0.308499 0.008457 0.519946 F\n0.191501 0.008457 0.019946 F\n0.691501 0.991543 0.480054 F\n0.808499 0.991543 0.980054 F\n0.171157 0.433230 0.553788 F\n0.328843 0.433230 0.053788 F\n0.828843 0.566770 0.446212 F\n0.671157 0.566770 0.946212 F\n0.167147 0.060498 0.595104 F\n0.332853 0.060498 0.095104 F\n0.832853 0.939502 0.404896 F\n0.667147 0.939502 0.904896 F\n0.107565 0.194587 0.496606 F\n0.392435 0.194587 0.996606 F\n0.892435 0.805413 0.503394 F\n0.607565 0.805413 0.003394 F\n0.307857 0.380017 0.478738 F\n0.192143 0.380017 0.978738 F\n0.692143 0.619983 0.521262 F\n0.807857 0.619983 0.021262 F\n0.370705 0.243952 0.576393 F\n0.129295 0.243952 0.076393 F\n0.629295 0.756048 0.423607 F\n0.870705 0.756048 0.923607 F\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Sb",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sb",
"density": 2.3200728950664633,
"density_atomic": 0.07269375191057897,
"volume": 2311.065195900988,
"volume_molar": 8.284261854317098,
"formula_full": "Sb16 H80 C24 F48",
"formula_reduced": "Sb2H10(CF2)3",
"formula_anonymous": "A2B3C6D10",
"energy": -823.29043776,
"energy_per_atom": -4.90053832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.11443776,
"band_gap": 5.606400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.723000Z",
"spacegroup": 14
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-650695",
"created_at": "2022-09-04T14:42:37.888418Z",
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"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
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"elements": [
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"density": 1.1465002379921703,
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"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
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"created_at": "2022-09-04T14:43:21.242536Z",
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"updated_at": "2021-11-28T01:36:08.160000Z",
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{
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"elements": [
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"density": 5.923026165844063,
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"updated_at": "2021-11-28T01:36:13.420000Z",
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{
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Al\n0.793275 0.107421 0.916936 Al\n0.755208 0.788643 0.927941 Al\n0.403975 0.736745 0.920767 Al\n0.726787 0.066622 0.418518 Al\n0.008939 0.845542 0.659753 Al\n0.392755 0.846287 0.686364 Al\n0.899038 0.381661 0.418942 Al\n0.406955 0.839265 0.314183 Al\n0.910810 0.203394 0.024448 Al\n0.031338 0.038008 0.840381 Al\n0.312120 0.058860 0.151621 Al\n0.491061 0.345542 0.659753 Al\n0.873932 0.464283 0.529982 Al\n0.410809 0.296606 0.524448 Al\n0.468662 0.538008 0.840381 Al\n0.734034 0.805315 0.750000 Al\n0.892755 0.653713 0.313636 Al\n0.906955 0.660735 0.685817 Al\n0.373932 0.035717 0.029982 Al\n0.906955 0.660735 0.814183 Al\n0.593045 0.160735 0.685817 Al\n0.919668 0.939647 0.924091 Co\n0.901746 0.654333 0.502743 Co\n0.900338 0.212451 0.662677 Co\n0.598254 0.154333 0.502743 Co\n0.401746 0.845667 0.497257 Co\n0.383500 0.018962 0.832916 Co\n0.400338 0.287549 0.162677 Co\n0.580332 0.439647 0.575909 Co\n0.401746 0.845667 0.002743 Co\n0.580332 0.439647 0.924091 Co\n0.904154 0.953935 0.750000 Co\n0.383500 0.018962 0.667084 Co\n0.618063 0.705484 0.250000 Co\n0.901746 0.654333 0.997257 Co\n0.598254 0.154333 0.997257 Co\n0.900338 0.212451 0.837323 Co\n0.098254 0.345667 0.497257 Co\n0.881937 0.205484 0.250000 Co\n0.080332 0.060353 0.424091 Co\n0.381937 0.294516 0.750000 Co\n0.419668 0.560353 0.075909 Co\n0.080332 0.060353 0.075909 Co\n0.595846 0.453935 0.750000 Co\n0.616500 0.981038 0.332916 Co\n0.599662 0.712451 0.662677 Co\n0.095846 0.046065 0.250000 Co\n0.400338 0.287549 0.337323 Co\n0.919668 0.939647 0.575909 Co\n0.116500 0.518962 0.667084 Co\n0.883500 0.481038 0.167084 Co\n0.098254 0.345667 0.002743 Co\n0.116500 0.518962 0.832916 Co\n0.883500 0.481038 0.332916 Co\n0.599662 0.712451 0.837323 Co\n0.616500 0.981038 0.167084 Co\n0.419668 0.560353 0.424091 Co\n0.099662 0.787549 0.162677 Co\n0.404154 0.546065 0.250000 Co\n0.099662 0.787549 0.337323 Co\n0.118063 0.794516 0.750000 Co\n0.414279 0.562988 0.972099 Si\n0.414279 0.562988 0.527901 Si\n0.382538 0.375962 0.250000 Si\n0.786765 0.031321 0.250000 Si\n0.117462 0.875962 0.250000 Si\n0.286765 0.468679 0.750000 Si\n0.713235 0.531321 0.250000 Si\n0.085721 0.062988 0.972099 Si\n0.585721 0.437012 0.472099 Si\n0.617462 0.624038 0.750000 Si\n0.914279 0.937012 0.027901 Si\n0.585721 0.437012 0.027901 Si\n0.882538 0.124038 0.750000 Si\n0.213235 0.968679 0.750000 Si\n0.914279 0.937012 0.472099 Si\n0.085721 0.062988 0.527901 Si\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Al",
"Co",
"Si"
],
"chemical_system": "Al-Co-Si",
"density": 4.065390422018726,
"density_atomic": 0.07056609685727719,
"volume": 2380.7466684715023,
"volume_molar": 8.53404259014074,
"formula_full": "Al112 Co40 Si16",
"formula_reduced": "Al14Co5Si2",
"formula_anonymous": "A2B5C14",
"energy": -855.5935326,
"energy_per_atom": -5.092818646428571,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -856.7295326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.469000Z",
"spacegroup": 62
},
{
"id": "mp-758598",
"created_at": "2022-09-04T14:48:28.064159Z",
"structure_string": "Li24 Fe24 P24 O96\n1.0\n5.012909 -8.682613 0.000000\n5.012909 8.682613 0.000000\n0.000000 0.000000 24.091618\nLi Fe P O\n24 24 24 96\ndirect\n0.021825 0.970851 0.694902 Li\n0.030508 0.581602 0.034649 Li\n0.061387 0.464389 0.193994 Li\n0.039960 0.476848 0.848795 Li\n0.403002 0.938613 0.860661 Li\n0.436888 0.960040 0.515462 Li\n0.029149 0.050973 0.028236 Li\n0.050973 0.021825 0.861569 Li\n0.551094 0.969492 0.701316 Li\n0.418398 0.448906 0.367982 Li\n0.523152 0.563112 0.182129 Li\n0.535611 0.596998 0.527327 Li\n0.464389 0.403002 0.027327 Li\n0.476848 0.436888 0.682129 Li\n0.581602 0.551094 0.867982 Li\n0.448906 0.030508 0.201316 Li\n0.949027 0.978175 0.361569 Li\n0.970851 0.949027 0.528236 Li\n0.563112 0.039960 0.015462 Li\n0.596998 0.061387 0.360661 Li\n0.960040 0.523152 0.348795 Li\n0.938613 0.535611 0.693994 Li\n0.969492 0.418398 0.534649 Li\n0.978175 0.029149 0.194902 Li\n0.105938 0.823286 0.272581 Fe\n0.081902 0.759350 0.919815 Fe\n0.124360 0.756439 0.595294 Fe\n0.310327 0.663867 0.754745 Fe\n0.336133 0.646460 0.088078 Fe\n0.353540 0.689673 0.421412 Fe\n0.176714 0.282652 0.605914 Fe\n0.243561 0.367921 0.928627 Fe\n0.240650 0.322551 0.253148 Fe\n0.632079 0.875640 0.261960 Fe\n0.677449 0.918098 0.586482 Fe\n0.282652 0.105938 0.439247 Fe\n0.717348 0.894062 0.939247 Fe\n0.322551 0.081902 0.086482 Fe\n0.367921 0.124360 0.761960 Fe\n0.759350 0.677449 0.753148 Fe\n0.756439 0.632079 0.428627 Fe\n0.823286 0.717348 0.105914 Fe\n0.646460 0.310327 0.921412 Fe\n0.663867 0.353540 0.588078 Fe\n0.689673 0.336133 0.254745 Fe\n0.875640 0.243561 0.095294 Fe\n0.918098 0.240650 0.419815 Fe\n0.894062 0.176714 0.772581 Fe\n0.091821 0.785329 0.789430 P\n0.081577 0.753182 0.467858 P\n0.132080 0.771208 0.140603 P\n0.283312 0.644665 0.294249 P\n0.361353 0.716688 0.960916 P\n0.355335 0.638647 0.627582 P\n0.228792 0.360872 0.473937 P\n0.214671 0.306492 0.122764 P\n0.246818 0.328395 0.801191 P\n0.639128 0.867920 0.807270 P\n0.671605 0.918423 0.134525 P\n0.693508 0.908179 0.456097 P\n0.306492 0.091821 0.956097 P\n0.328395 0.081577 0.634525 P\n0.360872 0.132080 0.307270 P\n0.753182 0.671605 0.301191 P\n0.785329 0.693508 0.622764 P\n0.771208 0.639128 0.973937 P\n0.644665 0.361353 0.127582 P\n0.638647 0.283312 0.460916 P\n0.716688 0.355335 0.794249 P\n0.867920 0.228792 0.640603 P\n0.918423 0.246818 0.967858 P\n0.908179 0.214671 0.289430 P\n0.043199 0.773181 0.087690 O\n0.088201 0.912311 0.472501 O\n0.018069 0.682858 0.841302 O\n0.143855 0.985419 0.930175 O\n0.034194 0.758503 0.191761 O\n0.014511 0.661922 0.522283 O\n0.239935 0.934263 0.808597 O\n0.135838 0.655849 0.304616 O\n0.120369 0.688244 0.746152 O\n0.315663 0.973665 0.585588 O\n0.292540 0.922129 0.141994 O\n0.160031 0.632445 0.136620 O\n0.250278 0.788294 0.460135 O\n0.193017 0.605330 0.611413 O\n0.077871 0.370411 0.475327 O\n0.277086 0.748454 0.913009 O\n0.026335 0.341998 0.918921 O\n0.065737 0.305671 0.141930 O\n0.014581 0.158436 0.263509 O\n0.087689 0.175890 0.805834 O\n0.260394 0.674427 0.014196 O\n0.251546 0.528632 0.246343 O\n0.325573 0.585966 0.347529 O\n0.211706 0.461984 0.793468 O\n0.414034 0.739606 0.680863 O\n0.412313 0.806983 0.278080 O\n0.472415 0.839969 0.803287 O\n0.311756 0.432124 0.079485 O\n0.344151 0.479988 0.637949 O\n0.367555 0.527585 0.469954 O\n0.241497 0.275691 0.525095 O\n0.394670 0.587687 0.944747 O\n0.471368 0.722914 0.579676 O\n0.520012 0.864162 0.971282 O\n0.567876 0.879631 0.412819 O\n0.158436 0.143855 0.096842 O\n0.226819 0.270017 0.421023 O\n0.317142 0.335211 0.174636 O\n0.175890 0.088201 0.639168 O\n0.338078 0.352589 0.855617 O\n0.538016 0.749722 0.126802 O\n0.305671 0.239935 0.975264 O\n0.647411 0.985489 0.188950 O\n0.341998 0.315663 0.752254 O\n0.370411 0.292540 0.308660 O\n0.664789 0.981931 0.507969 O\n0.724309 0.965806 0.858428 O\n0.270017 0.043199 0.254357 O\n0.729983 0.956801 0.754357 O\n0.275691 0.034194 0.358428 O\n0.335211 0.018069 0.007969 O\n0.629589 0.707460 0.808660 O\n0.658002 0.684337 0.252254 O\n0.352589 0.014511 0.688950 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O\n0.879631 0.311756 0.246152 O\n0.864162 0.344151 0.804616 O\n0.760065 0.065737 0.308597 O\n0.985489 0.338078 0.022283 O\n0.965806 0.241497 0.691761 O\n0.856145 0.014581 0.430175 O\n0.981931 0.317142 0.341302 O\n0.911799 0.087689 0.972501 O\n0.956801 0.226819 0.587690 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.997876554098016,
"density_atomic": 0.08010747680532761,
"volume": 2097.1825190333175,
"volume_molar": 7.5175763863273914,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1257.31008046,
"energy_per_atom": -7.483988574166667,
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"energy_uncorrected": -1137.21408046,
"band_gap": 3.3005,
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"total_magnetization": 96.001668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.146000Z",
"spacegroup": 169
}
]
}