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{
"id": "mp-1198173",
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"structure_string": "Ir8 C32\n1.0\n-4.898372 0.000000 0.000000\n0.000000 0.000000 -9.194259\n0.000000 -7.462078 0.000000\nIr C\n8 32\ndirect\n0.374052 0.565613 0.869713 Ir\n0.874052 0.434387 0.630287 Ir\n0.625948 0.934387 0.369713 Ir\n0.125948 0.065613 0.130287 Ir\n0.625948 0.434387 0.130287 Ir\n0.125948 0.565613 0.369713 Ir\n0.374052 0.065613 0.630287 Ir\n0.874052 0.934387 0.869713 Ir\n0.446406 0.748789 0.692602 C\n0.946406 0.251211 0.807398 C\n0.553594 0.751211 0.192602 C\n0.053594 0.248789 0.307398 C\n0.553594 0.251211 0.307398 C\n0.053594 0.748789 0.192602 C\n0.446406 0.248789 0.807398 C\n0.946406 0.751211 0.692602 C\n0.303729 0.760779 0.081080 C\n0.803729 0.239221 0.418920 C\n0.696271 0.739221 0.581080 C\n0.196271 0.260779 0.918920 C\n0.696271 0.239221 0.918920 C\n0.196271 0.760779 0.581080 C\n0.303729 0.260779 0.418920 C\n0.803729 0.739221 0.081080 C\n0.772071 0.614820 0.958161 C\n0.272071 0.385180 0.541839 C\n0.227929 0.885180 0.458161 C\n0.727929 0.114820 0.041839 C\n0.227929 0.385180 0.041839 C\n0.727929 0.614820 0.458161 C\n0.772071 0.114820 0.541839 C\n0.272071 0.885180 0.958161 C\n0.969096 0.616865 0.810364 C\n0.469096 0.383135 0.689636 C\n0.030904 0.883135 0.310364 C\n0.530904 0.116865 0.189636 C\n0.030904 0.383135 0.189636 C\n0.530904 0.616865 0.310364 C\n0.969096 0.116865 0.689636 C\n0.469096 0.883135 0.810364 C\n",
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{
"id": "mp-1246631",
"created_at": "2022-09-04T14:41:27.347195Z",
"structure_string": "Li6 V12 N22\n1.0\n10.552370 0.000000 0.000000\n0.000000 10.552370 0.000000\n0.000000 0.000000 5.200614\nLi V N\n6 12 22\ndirect\n0.308439 0.808439 0.856708 Li\n0.691561 0.191561 0.856708 Li\n0.191561 0.308439 0.856708 Li\n0.808439 0.691561 0.856708 Li\n0.500000 0.500000 0.874111 Li\n0.000000 0.000000 0.874111 Li\n0.424869 0.287413 0.553191 V\n0.575131 0.712587 0.553191 V\n0.075131 0.787413 0.553191 V\n0.924869 0.212587 0.553191 V\n0.287413 0.575131 0.553191 V\n0.712587 0.424869 0.553191 V\n0.787413 0.924869 0.553191 V\n0.212587 0.075131 0.553191 V\n0.881057 0.381057 0.076725 V\n0.118943 0.618943 0.076725 V\n0.618943 0.881057 0.076725 V\n0.381057 0.118943 0.076725 V\n0.323976 0.416513 0.651938 N\n0.676024 0.583487 0.651938 N\n0.176024 0.916513 0.651938 N\n0.823976 0.083487 0.651938 N\n0.416513 0.676024 0.651938 N\n0.583487 0.323976 0.651938 N\n0.916513 0.823976 0.651938 N\n0.083487 0.176024 0.651938 N\n0.427950 0.266315 0.214740 N\n0.572050 0.733685 0.214740 N\n0.072050 0.766315 0.214740 N\n0.927950 0.233685 0.214740 N\n0.266315 0.572050 0.214740 N\n0.733685 0.427950 0.214740 N\n0.766315 0.927950 0.214740 N\n0.233685 0.072050 0.214740 N\n0.852076 0.352076 0.721616 N\n0.147924 0.647924 0.721616 N\n0.647924 0.852076 0.721616 N\n0.352076 0.147924 0.721616 N\n0.500000 0.000000 0.104852 N\n0.000000 0.500000 0.104852 N\n",
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"elements": [
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"formula_full": "Li6 V12 N22",
"formula_reduced": "Li3V6N11",
"formula_anonymous": "A3B6C11",
"energy": -337.16968380000003,
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},
{
"id": "mp-1221698",
"created_at": "2022-09-04T14:48:03.442375Z",
"structure_string": "Mo4 P8 O30\n1.0\n6.832813 0.000000 0.000000\n0.000000 8.496096 0.000000\n0.000000 3.072524 10.674692\nMo P O\n4 8 30\ndirect\n0.999175 0.202868 0.348215 Mo\n0.498182 0.797461 0.152613 Mo\n0.501818 0.797461 0.652613 Mo\n0.000825 0.202868 0.848215 Mo\n0.309950 0.185401 0.100939 P\n0.807723 0.816974 0.399140 P\n0.192277 0.816974 0.899140 P\n0.690050 0.185401 0.600939 P\n0.637249 0.413886 0.126871 P\n0.133477 0.581012 0.377435 P\n0.866523 0.581012 0.877435 P\n0.362751 0.413886 0.626871 P\n0.921827 0.973387 0.340380 O\n0.421113 0.027076 0.159961 O\n0.578887 0.027076 0.659961 O\n0.078173 0.973387 0.840380 O\n0.777840 0.194825 0.473919 O\n0.275790 0.806318 0.027881 O\n0.724210 0.806318 0.527881 O\n0.222160 0.194825 0.973919 O\n0.182945 0.155389 0.454858 O\n0.683332 0.844456 0.047220 O\n0.316668 0.844456 0.547220 O\n0.817055 0.155389 0.954858 O\n0.469841 0.330812 0.066431 O\n0.963021 0.669592 0.429818 O\n0.036979 0.669592 0.929818 O\n0.530159 0.330812 0.566431 O\n0.043551 0.454744 0.321833 O\n0.546393 0.545768 0.175694 O\n0.453607 0.545768 0.675694 O\n0.956449 0.454744 0.821833 O\n0.165006 0.228220 0.190394 O\n0.658872 0.777070 0.311038 O\n0.341128 0.777070 0.811038 O\n0.834994 0.228220 0.690394 O\n0.756682 0.288302 0.218321 O\n0.268760 0.701055 0.293898 O\n0.731240 0.701055 0.793898 O\n0.243318 0.288302 0.718321 O\n0.767142 0.491384 0.007140 O\n0.232858 0.491384 0.507140 O\n",
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"chemical_system": "Mo-O-P",
"density": 2.9784945237830733,
"density_atomic": 0.06777585285445477,
"volume": 619.6897306507213,
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"formula_full": "Mo4 P8 O30",
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"spacegroup": 7
},
{
"id": "mp-1195400",
"created_at": "2022-09-04T14:44:25.375222Z",
"structure_string": "Th4 Te4 W4 O28\n1.0\n4.091082 0.000000 -0.192800\n0.000000 8.681411 0.000000\n-0.006621 0.000000 15.683149\nTh Te W O\n4 4 4 28\ndirect\n0.496859 0.863266 0.724406 Th\n0.503141 0.363266 0.775594 Th\n0.503141 0.136734 0.275594 Th\n0.496859 0.636734 0.224406 Th\n0.075798 0.074555 0.891557 Te\n0.924202 0.574555 0.608443 Te\n0.924202 0.925445 0.108443 Te\n0.075798 0.425445 0.391557 Te\n0.411836 0.651684 0.944715 W\n0.588164 0.151684 0.555285 W\n0.588164 0.348316 0.055285 W\n0.411836 0.848316 0.444715 W\n0.498361 0.586215 0.065355 O\n0.501639 0.086215 0.434645 O\n0.501639 0.413785 0.934645 O\n0.498361 0.913785 0.565355 O\n0.510734 0.097238 0.846376 O\n0.489266 0.597238 0.653624 O\n0.489266 0.902762 0.153624 O\n0.510734 0.402762 0.346376 O\n0.970724 0.646281 0.945082 O\n0.029276 0.146281 0.554918 O\n0.029276 0.353719 0.054918 O\n0.970724 0.853719 0.445082 O\n0.009027 0.268122 0.831082 O\n0.990973 0.768122 0.668918 O\n0.990973 0.731878 0.168918 O\n0.009027 0.231878 0.331082 O\n0.006582 0.930999 0.799215 O\n0.993418 0.430999 0.700785 O\n0.993418 0.069001 0.200785 O\n0.006582 0.569001 0.299215 O\n0.474858 0.856062 0.960420 O\n0.525142 0.356062 0.539580 O\n0.525142 0.143938 0.039580 O\n0.474858 0.643938 0.460420 O\n0.466078 0.640637 0.823081 O\n0.533922 0.140637 0.676919 O\n0.533922 0.359363 0.176919 O\n0.466078 0.859363 0.323081 O\n",
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"density": 7.816482071703932,
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{
"id": "mp-675307",
"created_at": "2022-09-04T14:40:14.046754Z",
"structure_string": "Fe10 Ni14 S32\n1.0\n6.646950 0.000000 0.000000\n3.298561 5.849245 0.000000\n3.184023 1.691490 21.665276\nFe Ni S\n10 14 32\ndirect\n0.843388 0.846609 0.967417 Fe\n0.374897 0.374841 0.874659 Fe\n0.251616 0.246916 0.747199 Fe\n0.125700 0.125304 0.625540 Fe\n0.998049 0.001088 0.501473 Fe\n0.623952 0.125294 0.625276 Fe\n0.874645 0.874955 0.374766 Fe\n0.752504 0.749243 0.248614 Fe\n0.630134 0.625844 0.126279 Fe\n0.117658 0.625926 0.126337 Fe\n0.500727 0.499759 0.000121 Ni\n0.595003 0.593851 0.719323 Ni\n0.875365 0.374925 0.875011 Ni\n0.342485 0.347395 0.467749 Ni\n0.374924 0.875696 0.874798 Ni\n0.907488 0.902696 0.782119 Ni\n0.095435 0.093790 0.219399 Ni\n0.124882 0.625096 0.624967 Ni\n0.655003 0.655562 0.530843 Ni\n0.374874 0.875130 0.374983 Ni\n0.875089 0.374826 0.375009 Ni\n0.407546 0.403096 0.282028 Ni\n0.624335 0.126512 0.124911 Ni\n0.155843 0.153403 0.031628 Ni\n0.681889 0.682839 0.936570 S\n0.558087 0.557884 0.819400 S\n0.200598 0.676199 0.935328 S\n0.675762 0.200913 0.935435 S\n0.430196 0.425392 0.685777 S\n0.079064 0.536515 0.813392 S\n0.537930 0.078392 0.813448 S\n0.311672 0.307255 0.568359 S\n0.191868 0.191050 0.930848 S\n0.958427 0.426670 0.685602 S\n0.431651 0.953215 0.685362 S\n0.074651 0.074283 0.812742 S\n0.175411 0.175816 0.436730 S\n0.819926 0.294119 0.564728 S\n0.290053 0.824885 0.564361 S\n0.938120 0.943038 0.681620 S\n0.057833 0.057804 0.318941 S\n0.710426 0.173485 0.436046 S\n0.172684 0.711740 0.436229 S\n0.819674 0.825358 0.564103 S\n0.928802 0.926866 0.185803 S\n0.576166 0.039685 0.313844 S\n0.040586 0.575540 0.313994 S\n0.459840 0.927042 0.185578 S\n0.692140 0.691942 0.431089 S\n0.813021 0.807143 0.066100 S\n0.930907 0.453607 0.186255 S\n0.574485 0.574036 0.313295 S\n0.321619 0.789917 0.066282 S\n0.791245 0.325948 0.065676 S\n0.436553 0.446949 0.181366 S\n0.317174 0.326717 0.065245 S\n",
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{
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"created_at": "2022-09-04T14:39:14.722836Z",
"structure_string": "Ba4 Sr4 Y4 Nb4 O24\n1.0\n8.457821 0.000000 0.000000\n0.000000 8.464072 0.000000\n0.000000 0.000000 8.467032\nBa Sr Y Nb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.250609 0.252718 0.250202 Y\n0.749391 0.747282 0.250202 Y\n0.749391 0.252718 0.749798 Y\n0.250609 0.747282 0.749798 Y\n0.750669 0.746315 0.749139 Nb\n0.249331 0.253685 0.749139 Nb\n0.249331 0.746315 0.250861 Nb\n0.750669 0.253685 0.250861 Nb\n0.986600 0.229647 0.272652 O\n0.013400 0.770353 0.272652 O\n0.013400 0.229647 0.727348 O\n0.986600 0.770353 0.727348 O\n0.270267 0.985181 0.227878 O\n0.270267 0.014819 0.772122 O\n0.729733 0.014819 0.227878 O\n0.729733 0.985181 0.772122 O\n0.219785 0.281964 0.986211 O\n0.780215 0.281964 0.013789 O\n0.219785 0.718036 0.013789 O\n0.780215 0.718036 0.986211 O\n0.514620 0.286490 0.216924 O\n0.485380 0.713510 0.216924 O\n0.485380 0.286490 0.783076 O\n0.514620 0.713510 0.783076 O\n0.217653 0.513200 0.287210 O\n0.217653 0.486800 0.712790 O\n0.782347 0.486800 0.287210 O\n0.782347 0.513200 0.712790 O\n0.285993 0.221309 0.514419 O\n0.714007 0.221309 0.485581 O\n0.285993 0.778691 0.485581 O\n0.714007 0.778691 0.514419 O\n",
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{
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