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{
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{
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n6.882053 7.077284 0.000000\n-6.882053 7.077284 0.000000\n0.000000 0.832935 9.901021\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.978694 0.550350 0.757037 Li\n0.139977 0.237246 0.820065 Li\n0.728341 0.575062 0.887962 Li\n0.653923 0.062103 0.978224 Li\n0.937897 0.346077 0.021776 Li\n0.424938 0.271659 0.112038 Li\n0.762754 0.860023 0.179935 Li\n0.449650 0.021306 0.242963 Li\n0.561661 0.733560 0.391205 Li\n0.364822 0.956498 0.517474 Li\n0.043502 0.635178 0.482526 Li\n0.266440 0.438339 0.608795 Li\n0.026722 0.973278 0.000000 Mn\n0.736951 0.465432 0.278112 Mn\n0.753620 0.246380 0.500000 Mn\n0.534568 0.263049 0.721888 Mn\n0.473129 0.758321 0.781266 V\n0.246980 0.753020 0.000000 V\n0.241679 0.526871 0.218734 V\n0.971833 0.028167 0.500000 V\n0.852037 0.166991 0.798501 P\n0.331115 0.456481 0.897602 P\n0.362945 0.053429 0.921028 P\n0.946571 0.637055 0.078972 P\n0.543519 0.668885 0.102398 P\n0.833009 0.147963 0.201499 P\n0.180604 0.846437 0.299393 P\n0.448865 0.324173 0.393673 P\n0.045220 0.344588 0.424863 P\n0.655412 0.954780 0.575137 P\n0.675827 0.551135 0.606327 P\n0.153563 0.819396 0.700607 P\n0.418207 0.118541 0.782081 O\n0.225877 0.407370 0.805783 O\n0.123182 0.822333 0.857528 O\n0.333083 0.617171 0.872803 O\n0.699203 0.202168 0.831992 O\n0.473315 0.394254 0.864090 O\n0.946308 0.275195 0.842872 O\n0.878111 0.025839 0.865440 O\n0.382524 0.893390 0.915850 O\n0.211448 0.091066 0.935153 O\n0.580331 0.702723 0.948890 O\n0.905600 0.550998 0.964282 O\n0.106610 0.617476 0.084150 O\n0.449002 0.094400 0.035718 O\n0.297277 0.419669 0.051110 O\n0.908934 0.788552 0.064847 O\n0.382829 0.666917 0.127197 O\n0.177667 0.876818 0.142472 O\n0.605746 0.526685 0.135910 O\n0.974161 0.121889 0.134560 O\n0.724805 0.053692 0.157128 O\n0.592630 0.774123 0.194217 O\n0.797832 0.300797 0.168008 O\n0.881459 0.581793 0.217919 O\n0.107218 0.385046 0.283716 O\n0.174233 0.688611 0.330993 O\n0.306575 0.908744 0.347876 O\n0.414763 0.207503 0.309450 O\n0.046438 0.906680 0.366884 O\n0.381491 0.460237 0.342150 O\n0.838462 0.120362 0.361375 O\n0.609963 0.340663 0.373179 O\n0.693821 0.588146 0.452201 O\n0.073650 0.187259 0.454724 O\n0.568458 0.905277 0.467100 O\n0.885557 0.371748 0.424957 O\n0.094723 0.431542 0.532900 O\n0.812741 0.926350 0.545276 O\n0.411854 0.306179 0.547799 O\n0.628252 0.114443 0.575043 O\n0.093320 0.953562 0.633116 O\n0.091256 0.693425 0.652124 O\n0.539763 0.618509 0.657850 O\n0.311389 0.825767 0.669007 O\n0.659337 0.390037 0.626821 O\n0.792497 0.585237 0.690550 O\n0.879638 0.161538 0.638625 O\n0.614954 0.892782 0.716284 O\n",
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"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -607.2785596599999,
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},
{
"id": "mp-1518563",
"created_at": "2022-09-04T14:39:43.166424Z",
"structure_string": "Ba1 Nd1 Eu1 Sb1 O6\n1.0\n0.000000 -4.311733 -4.311733\n4.311733 0.000000 -4.311733\n4.311733 -4.311733 0.000000\nBa Nd Eu Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 0.000000 Nd\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732553 0.267447 0.267447 O\n0.267447 0.732553 0.732553 O\n0.732553 0.267447 0.732553 O\n0.267447 0.732553 0.267447 O\n0.732553 0.732553 0.267447 O\n0.267447 0.267447 0.732553 O\n",
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"density_atomic": 0.062375555323590175,
"volume": 160.31921396326297,
"volume_molar": 9.654648730193271,
"formula_full": "Ba1 Nd1 Eu1 Sb1 O6",
"formula_reduced": "BaNdEuSbO6",
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"spacegroup": 216
},
{
"id": "mp-806996",
"created_at": "2022-09-04T14:39:44.097086Z",
"structure_string": "V1 Fe1 P2 O8 F2\n1.0\n5.102503 0.000000 0.000000\n-0.553014 5.252164 0.000000\n-2.058344 -2.665024 6.575341\nV Fe P O F\n1 1 2 8 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.912295 0.597586 0.758961 P\n0.087705 0.402414 0.241039 P\n0.437543 0.305795 0.917768 O\n0.131568 0.605366 0.607236 O\n0.029590 0.995748 0.666173 O\n0.013844 0.578983 0.117217 O\n0.986156 0.421017 0.882783 O\n0.970410 0.004252 0.333827 O\n0.868432 0.394634 0.392764 O\n0.562457 0.694205 0.082232 O\n0.634543 0.804915 0.249608 F\n0.365457 0.195085 0.750392 F\n",
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"F"
],
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"formula_full": "V1 Fe1 P2 O8 F2",
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},
{
"id": "mp-24055",
"created_at": "2022-09-04T14:39:44.227680Z",
"structure_string": "K4 Co4 H24 N24 O32\n1.0\n6.846146 0.000000 0.000000\n0.000000 11.438576 0.000000\n0.000000 0.000000 12.990273\nK Co H N O\n4 4 24 24 32\ndirect\n0.813197 0.633855 0.023267 K\n0.313197 0.866145 0.976733 K\n0.186803 0.133855 0.476733 K\n0.686803 0.366145 0.523267 K\n0.743619 0.915631 0.689589 Co\n0.243619 0.584369 0.310411 Co\n0.256381 0.415631 0.810411 Co\n0.756381 0.084369 0.189589 Co\n0.937175 0.190928 0.046160 H\n0.437175 0.309072 0.953840 H\n0.062825 0.690928 0.453840 H\n0.562825 0.809072 0.546160 H\n0.894893 0.283566 0.141691 H\n0.394893 0.216434 0.858309 H\n0.105107 0.783566 0.358309 H\n0.605107 0.716434 0.641691 H\n0.072697 0.601334 0.793901 H\n0.572697 0.898666 0.206099 H\n0.061197 0.996953 0.761564 H\n0.561197 0.503047 0.238436 H\n0.938803 0.496953 0.738436 H\n0.438803 0.003047 0.261564 H\n0.870581 0.055023 0.823648 H\n0.370581 0.444977 0.176352 H\n0.129419 0.555023 0.676352 H\n0.629419 0.944977 0.323648 H\n0.431681 0.818353 0.653110 H\n0.931681 0.681647 0.346890 H\n0.568319 0.318353 0.846890 H\n0.068319 0.181647 0.153110 H\n0.927303 0.101334 0.706099 H\n0.427303 0.398666 0.293901 H\n0.525087 0.978339 0.771764 N\n0.025087 0.521661 0.228236 N\n0.474913 0.478339 0.728236 N\n0.974913 0.021661 0.271764 N\n0.679570 0.028171 0.579516 N\n0.179570 0.471829 0.420484 N\n0.320430 0.528171 0.920484 N\n0.820430 0.971829 0.079516 N\n0.293596 0.691765 0.197205 N\n0.793596 0.808235 0.802795 N\n0.541133 0.148478 0.111083 N\n0.041133 0.351522 0.888917 N\n0.458867 0.648478 0.388917 N\n0.958867 0.851522 0.611083 N\n0.930989 0.198736 0.124972 N\n0.430989 0.301264 0.875028 N\n0.069011 0.698736 0.375028 N\n0.569011 0.801264 0.624972 N\n0.577909 0.970874 0.253155 N\n0.077909 0.529126 0.746845 N\n0.422091 0.470874 0.246845 N\n0.922091 0.029126 0.753155 N\n0.706404 0.191765 0.302795 N\n0.206404 0.308235 0.697205 N\n0.556805 0.048741 0.843576 O\n0.056805 0.451259 0.156424 O\n0.443195 0.548741 0.656424 O\n0.943195 0.951259 0.343576 O\n0.354323 0.942231 0.756482 O\n0.854323 0.557769 0.243518 O\n0.645677 0.442231 0.743518 O\n0.145677 0.057769 0.256482 O\n0.535452 0.010288 0.523046 O\n0.035452 0.489712 0.476954 O\n0.464548 0.510288 0.976954 O\n0.964548 0.989712 0.023046 O\n0.779390 0.119470 0.568779 O\n0.279390 0.380530 0.431221 O\n0.220610 0.619470 0.931221 O\n0.720610 0.880530 0.068779 O\n0.846077 0.248099 0.341296 O\n0.346077 0.251901 0.658704 O\n0.153923 0.748099 0.158704 O\n0.653923 0.751901 0.841296 O\n0.972679 0.742831 0.602337 O\n0.037984 0.295974 0.661936 O\n0.462016 0.704026 0.161936 O\n0.962016 0.795974 0.838064 O\n0.418589 0.082366 0.070594 O\n0.918589 0.417634 0.929406 O\n0.581411 0.582366 0.429406 O\n0.081411 0.917634 0.570594 O\n0.527321 0.257169 0.102337 O\n0.027321 0.242831 0.897663 O\n0.472679 0.757169 0.397663 O\n0.537984 0.204026 0.338064 O\n",
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"formula_full": "K4 Co4 H24 N24 O32",
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},
{
"id": "mp-1044027",
"created_at": "2022-09-04T14:39:42.476126Z",
"structure_string": "Ca2 La2 Fe2 W2 O12\n1.0\n-0.080495 5.625614 0.033568\n0.020201 0.045645 8.005853\n5.778867 -0.083496 0.013908\nCa La Fe W O\n2 2 2 2 12\ndirect\n0.523865 0.252845 0.552700 Ca\n0.017570 0.752986 0.947839 Ca\n0.985001 0.246086 0.047115 La\n0.476538 0.746577 0.451502 La\n0.498678 0.500268 0.000394 Fe\n0.998368 0.000970 0.500911 Fe\n0.999436 0.499059 0.503125 W\n0.501032 0.998470 0.996884 W\n0.606456 0.766699 0.030134 O\n0.105787 0.267269 0.469710 O\n0.213107 0.948761 0.193392 O\n0.705578 0.449447 0.299725 O\n0.191561 0.560707 0.218497 O\n0.699802 0.059119 0.289369 O\n0.899967 0.733359 0.537120 O\n0.401254 0.233123 0.962794 O\n0.290978 0.551529 0.708162 O\n0.785395 0.051573 0.798414 O\n0.296459 0.941126 0.708588 O\n0.803167 0.440029 0.783626 O\n",
"nsites": 20,
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"formula_full": "Ca2 La2 Fe2 W2 O12",
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"spacegroup": 7
},
{
"id": "mp-758152",
"created_at": "2022-09-04T14:39:33.656113Z",
"structure_string": "Li8 Ti6 Mn6 Te4 O32\n1.0\n-3.009533 5.211643 -0.000045\n0.009995 0.005687 10.315769\n9.147567 5.280327 0.005195\nLi Ti Mn Te O\n8 6 6 4 32\ndirect\n0.499949 0.901720 0.170707 Li\n0.999949 0.901720 0.670714 Li\n0.000010 0.990148 0.008285 Li\n0.500012 0.990154 0.508275 Li\n0.999949 0.491810 0.000365 Li\n0.499952 0.491797 0.500361 Li\n0.000032 0.400152 0.331013 Li\n0.500032 0.400178 0.831023 Li\n0.999870 0.721615 0.176517 Ti\n0.499867 0.721610 0.676505 Ti\n0.748736 0.221951 0.088086 Ti\n0.248744 0.221946 0.588078 Ti\n0.251435 0.221788 0.088069 Ti\n0.751429 0.221780 0.588060 Ti\n0.000031 0.212439 0.831580 Mn\n0.250041 0.711462 0.417348 Mn\n0.750092 0.711439 0.417388 Mn\n0.500013 0.212444 0.331574 Mn\n0.749972 0.711537 0.917324 Mn\n0.250138 0.711493 0.917366 Mn\n0.499849 0.493706 0.166098 Te\n0.999839 0.493673 0.666114 Te\n0.000015 0.993868 0.359534 Te\n0.500017 0.993878 0.859543 Te\n0.500023 0.317982 0.004423 O\n0.000022 0.317985 0.504431 O\n0.499953 0.114860 0.156409 O\n0.999953 0.114868 0.656410 O\n0.999962 0.311391 0.001281 O\n0.499961 0.311390 0.501281 O\n0.500122 0.804014 0.497581 O\n0.000119 0.804022 0.997562 O\n0.000096 0.119542 0.149777 O\n0.500095 0.119548 0.649774 O\n0.499946 0.578556 0.331253 O\n0.999945 0.578565 0.831257 O\n0.999965 0.615335 0.337174 O\n0.499965 0.615343 0.837134 O\n0.000026 0.857733 0.488401 O\n0.500024 0.857725 0.988400 O\n0.768983 0.607609 0.076162 O\n0.269003 0.607596 0.576197 O\n0.231157 0.607466 0.076265 O\n0.731145 0.607456 0.576295 O\n0.736417 0.343661 0.225845 O\n0.236419 0.343674 0.725845 O\n0.263742 0.343841 0.225792 O\n0.763743 0.343856 0.725792 O\n0.231262 0.816090 0.255169 O\n0.731278 0.816106 0.755143 O\n0.768660 0.816049 0.255165 O\n0.268645 0.816060 0.755144 O\n0.251610 0.090750 0.432166 O\n0.751616 0.090743 0.932173 O\n0.748387 0.090782 0.432184 O\n0.248384 0.090775 0.932193 O\n",
"nsites": 56,
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"volume": 655.7232700010767,
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"formula_full": "Li8 Ti6 Mn6 Te4 O32",
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"id": "mp-704542",
"created_at": "2022-09-04T14:39:44.676033Z",
"structure_string": "Ge4 W8 C40 Br8 O40\n1.0\n13.319129 0.000000 0.000000\n0.000000 9.666631 0.000000\n0.000000 9.034390 15.418079\nGe W C Br O\n4 8 40 8 40\ndirect\n0.228410 0.232956 0.768805 Ge\n0.728410 0.767044 0.731195 Ge\n0.271590 0.232956 0.268805 Ge\n0.771590 0.767044 0.231195 Ge\n0.312932 0.146606 0.151628 W\n0.187068 0.146606 0.651628 W\n0.702842 0.509805 0.373215 W\n0.297158 0.490195 0.626785 W\n0.797158 0.509805 0.873215 W\n0.812932 0.853394 0.348372 W\n0.202842 0.490195 0.126785 W\n0.687068 0.853394 0.848372 W\n0.142796 0.715624 0.059260 C\n0.857204 0.284376 0.940740 C\n0.177082 0.948023 0.775354 C\n0.139544 0.981433 0.620491 C\n0.729817 0.436924 0.283543 C\n0.173028 0.307087 0.517049 C\n0.852663 0.528955 0.977344 C\n0.434929 0.392770 0.684559 C\n0.647337 0.528955 0.477344 C\n0.270183 0.563076 0.716457 C\n0.229817 0.563076 0.216457 C\n0.642796 0.284376 0.440740 C\n0.039907 0.209632 0.661090 C\n0.860456 0.018567 0.379509 C\n0.826972 0.692913 0.482951 C\n0.343225 0.578278 0.070203 C\n0.322918 0.948023 0.275354 C\n0.539907 0.790368 0.838910 C\n0.565071 0.607230 0.315441 C\n0.843225 0.421722 0.429797 C\n0.460093 0.209632 0.161090 C\n0.960093 0.790368 0.338910 C\n0.677082 0.051977 0.724646 C\n0.163270 0.093757 0.142850 C\n0.673028 0.692913 0.982951 C\n0.326972 0.307087 0.017049 C\n0.336730 0.093757 0.642850 C\n0.934929 0.607230 0.815441 C\n0.822918 0.051977 0.224646 C\n0.156775 0.578278 0.570203 C\n0.065071 0.392770 0.184559 C\n0.360456 0.981433 0.120491 C\n0.357204 0.715624 0.559260 C\n0.352663 0.471045 0.522656 C\n0.836730 0.906243 0.857150 C\n0.770183 0.436924 0.783543 C\n0.656775 0.421722 0.929797 C\n0.663270 0.906243 0.357150 C\n0.639544 0.018567 0.879509 C\n0.147337 0.471045 0.022656 C\n0.157043 0.078061 0.380445 Br\n0.342957 0.078061 0.880445 Br\n0.594163 0.748068 0.653007 Br\n0.094163 0.251932 0.846993 Br\n0.405837 0.251932 0.346993 Br\n0.657043 0.921939 0.119555 Br\n0.905837 0.748068 0.153007 Br\n0.842957 0.921939 0.619555 Br\n0.668569 0.169800 0.658374 O\n0.342177 0.388741 0.943589 O\n0.080129 0.062893 0.138373 O\n0.512214 0.339539 0.715488 O\n0.890655 0.156139 0.977689 O\n0.831431 0.169800 0.158374 O\n0.042285 0.755885 0.334423 O\n0.457715 0.755885 0.834423 O\n0.331431 0.830200 0.341626 O\n0.390655 0.843861 0.522311 O\n0.919871 0.937107 0.861627 O\n0.893375 0.532948 0.033577 O\n0.419871 0.062893 0.638373 O\n0.487786 0.660461 0.284512 O\n0.113773 0.885710 0.603638 O\n0.012214 0.660461 0.784512 O\n0.157823 0.388741 0.443589 O\n0.609345 0.156139 0.477689 O\n0.079158 0.628843 0.538716 O\n0.106625 0.467052 0.966423 O\n0.579158 0.371157 0.961284 O\n0.393375 0.467052 0.466423 O\n0.258196 0.616783 0.761016 O\n0.606625 0.532948 0.533577 O\n0.580129 0.937107 0.361627 O\n0.987786 0.339539 0.215488 O\n0.957715 0.244115 0.665577 O\n0.613773 0.114290 0.896362 O\n0.386227 0.885710 0.103638 O\n0.657823 0.611259 0.056411 O\n0.741804 0.383217 0.238984 O\n0.420842 0.628843 0.038716 O\n0.542285 0.244115 0.165577 O\n0.920842 0.371157 0.461284 O\n0.241804 0.616783 0.261016 O\n0.842177 0.611259 0.556411 O\n0.168569 0.830200 0.841626 O\n0.886227 0.114290 0.396362 O\n0.109345 0.843861 0.022311 O\n0.758196 0.383217 0.738984 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ge",
"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-O-W",
"density": 2.945259251899096,
"density_atomic": 0.05037543013169897,
"volume": 1985.0947126121816,
"volume_molar": 11.954519781282306,
"formula_full": "Ge4 W8 C40 Br8 O40",
"formula_reduced": "GeW2C10(BrO5)2",
"formula_anonymous": "AB2C2D10E10",
"energy": -778.38674598,
"energy_per_atom": -7.7838674598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -711.13074598,
"band_gap": 2.1802,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.166000Z",
"spacegroup": 14
}
]
}