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{
"id": "mp-1194812",
"created_at": "2022-09-04T14:41:11.870465Z",
"structure_string": "Fe12 H84 C48 N6 O72\n1.0\n-7.263509 -12.582674 0.000909\n7.265160 -12.583627 0.000000\n-0.000334 -8.389277 14.046597\nFe H C N O\n12 84 48 6 72\ndirect\n0.499994 0.500037 0.499942 Fe\n0.999994 0.000027 0.999942 Fe\n0.336059 0.336044 0.991824 Fe\n0.836059 0.836072 0.491824 Fe\n0.663923 0.663936 0.008206 Fe\n0.163923 0.163935 0.508206 Fe\n0.249982 0.923625 0.249970 Fe\n0.923525 0.576429 0.250044 Fe\n0.576460 0.249961 0.249951 Fe\n0.749982 0.076421 0.749970 Fe\n0.076460 0.423627 0.749951 Fe\n0.423525 0.750001 0.750044 Fe\n0.634803 0.875079 0.342668 H\n0.875078 0.147457 0.342673 H\n0.147448 0.634795 0.342676 H\n0.134803 0.647450 0.842668 H\n0.647448 0.375082 0.842676 H\n0.375078 0.134792 0.842673 H\n0.365195 0.124920 0.657337 H\n0.124921 0.852542 0.657332 H\n0.852553 0.365203 0.657329 H\n0.865195 0.352548 0.157337 H\n0.352553 0.624915 0.157329 H\n0.624921 0.865205 0.157332 H\n0.349626 0.096685 0.085696 H\n0.096682 0.467989 0.085689 H\n0.468006 0.349599 0.085708 H\n0.849626 0.967993 0.585696 H\n0.968006 0.596686 0.585708 H\n0.596682 0.849640 0.585689 H\n0.650345 0.903304 0.914327 H\n0.903314 0.532017 0.914323 H\n0.532001 0.650388 0.914300 H\n0.150345 0.032024 0.414327 H\n0.032001 0.403312 0.414300 H\n0.403314 0.150346 0.414323 H\n0.075054 0.818971 0.381429 H\n0.818951 0.724572 0.381443 H\n0.724546 0.075049 0.381425 H\n0.575054 0.224547 0.881429 H\n0.224546 0.318979 0.881425 H\n0.318951 0.575035 0.881443 H\n0.924973 0.181036 0.618558 H\n0.181055 0.275418 0.618552 H\n0.275446 0.924959 0.618572 H\n0.424973 0.775433 0.118558 H\n0.775446 0.681022 0.118572 H\n0.681055 0.424975 0.118552 H\n0.401336 0.743071 0.388765 H\n0.743101 0.466822 0.388748 H\n0.466825 0.401340 0.388764 H\n0.901336 0.966827 0.888765 H\n0.966825 0.243070 0.888764 H\n0.243101 0.901328 0.888748 H\n0.598672 0.256909 0.611248 H\n0.256890 0.533174 0.611258 H\n0.533180 0.598663 0.611239 H\n0.098672 0.033171 0.111248 H\n0.033180 0.756919 0.111239 H\n0.756890 0.098679 0.111258 H\n0.523831 0.044289 0.247239 H\n0.044297 0.184637 0.247239 H\n0.184628 0.523828 0.247263 H\n0.023831 0.684640 0.747239 H\n0.684628 0.544280 0.747263 H\n0.544297 0.023827 0.747239 H\n0.476168 0.955713 0.752759 H\n0.955714 0.815363 0.752749 H\n0.815372 0.476170 0.752735 H\n0.976168 0.315360 0.252759 H\n0.315372 0.455723 0.252735 H\n0.455714 0.976174 0.252749 H\n0.566847 0.801998 0.340460 H\n0.801978 0.290699 0.340468 H\n0.290705 0.566847 0.340459 H\n0.066847 0.790695 0.840460 H\n0.790705 0.301990 0.840459 H\n0.301978 0.066854 0.840468 H\n0.433155 0.197994 0.659546 H\n0.198015 0.709299 0.659538 H\n0.709296 0.433156 0.659548 H\n0.933155 0.209305 0.159546 H\n0.209296 0.698000 0.159548 H\n0.698015 0.933147 0.159538 H\n0.490274 0.906781 0.400854 H\n0.906782 0.202091 0.400847 H\n0.202084 0.490281 0.400851 H\n0.990274 0.702091 0.900854 H\n0.702084 0.406783 0.900851 H\n0.406782 0.990281 0.900847 H\n0.509729 0.093211 0.599156 H\n0.093212 0.797905 0.599163 H\n0.797912 0.509719 0.599158 H\n0.009729 0.297904 0.099156 H\n0.297912 0.593210 0.099158 H\n0.593212 0.009721 0.099163 H\n0.261054 0.147666 0.111335 C\n0.147623 0.479954 0.111340 C\n0.479938 0.261056 0.111321 C\n0.761054 0.979945 0.611335 C\n0.979938 0.647685 0.611321 C\n0.647623 0.761083 0.611340 C\n0.738906 0.852353 0.888677 C\n0.852386 0.520053 0.888663 C\n0.520057 0.738933 0.888675 C\n0.238906 0.020064 0.388677 C\n0.020057 0.352334 0.388675 C\n0.352386 0.238898 0.388663 C\n0.026363 0.908034 0.376472 C\n0.908021 0.689158 0.376473 C\n0.689123 0.026361 0.376472 C\n0.526363 0.189131 0.876472 C\n0.189123 0.408043 0.876472 C\n0.408021 0.526348 0.876473 C\n0.973655 0.091971 0.623536 C\n0.091987 0.310830 0.623529 C\n0.310866 0.973643 0.623534 C\n0.473655 0.810837 0.123536 C\n0.810866 0.591957 0.123534 C\n0.591987 0.473654 0.123529 C\n0.361584 0.700193 0.381449 C\n0.700248 0.556773 0.381425 C\n0.556775 0.361604 0.381459 C\n0.861584 0.056774 0.881449 C\n0.056775 0.200162 0.881459 C\n0.200248 0.861554 0.881425 C\n0.638436 0.299777 0.618555 C\n0.299736 0.443221 0.618586 C\n0.443228 0.638406 0.618550 C\n0.138436 0.943232 0.118555 C\n0.943228 0.799816 0.118550 C\n0.799736 0.138458 0.118586 C\n0.558144 0.881718 0.339473 C\n0.881707 0.220665 0.339478 C\n0.220669 0.558142 0.339475 C\n0.058144 0.720665 0.839473 C\n0.720669 0.381714 0.839475 C\n0.381707 0.058150 0.839478 C\n0.441854 0.118275 0.660535 C\n0.118289 0.779336 0.660528 C\n0.779333 0.441855 0.660533 C\n0.941854 0.279336 0.160535 C\n0.279333 0.618279 0.160533 C\n0.618289 0.941847 0.160528 C\n0.532395 0.967603 0.250006 N\n0.967602 0.250002 0.250003 N\n0.250000 0.532395 0.250004 N\n0.032395 0.749996 0.750006 N\n0.750000 0.467600 0.750004 N\n0.467602 0.032393 0.750003 N\n0.195638 0.098957 0.172035 O\n0.098804 0.533376 0.172064 O\n0.533364 0.195606 0.172032 O\n0.695638 0.033370 0.672035 O\n0.033364 0.598998 0.672032 O\n0.598804 0.695755 0.672064 O\n0.804226 0.901206 0.827945 O\n0.901258 0.466632 0.827928 O\n0.466624 0.804337 0.827971 O\n0.304226 0.966623 0.327945 O\n0.966624 0.401068 0.327971 O\n0.401257 0.304183 0.327928 O\n0.288960 0.756499 0.337475 O\n0.756591 0.617047 0.337443 O\n0.617098 0.288950 0.337489 O\n0.788960 0.117066 0.837475 O\n0.117098 0.256463 0.837489 O\n0.256591 0.788919 0.837443 O\n0.711097 0.243389 0.662563 O\n0.243363 0.382957 0.662579 O\n0.382922 0.711060 0.662528 O\n0.211097 0.882950 0.162563 O\n0.882922 0.743490 0.162528 O\n0.743363 0.211101 0.162579 O\n0.076627 0.973670 0.335606 O\n0.973633 0.614129 0.335597 O\n0.614087 0.076624 0.335604 O\n0.576627 0.114096 0.835606 O\n0.114087 0.473685 0.835604 O\n0.473633 0.576641 0.835597 O\n0.923349 0.026387 0.664407 O\n0.026393 0.385854 0.664410 O\n0.385889 0.923369 0.664406 O\n0.423349 0.885858 0.164407 O\n0.885889 0.526336 0.164406 O\n0.526393 0.423343 0.164410 O\n0.392559 0.594985 0.418468 O\n0.595047 0.594020 0.418432 O\n0.593979 0.392579 0.418478 O\n0.892559 0.093988 0.918468 O\n0.093979 0.094964 0.918478 O\n0.095047 0.892501 0.918432 O\n0.607493 0.404938 0.581581 O\n0.404927 0.405969 0.581597 O\n0.406012 0.607433 0.581549 O\n0.107493 0.905988 0.081581 O\n0.906012 0.905005 0.081549 O\n0.904927 0.107508 0.081597 O\n0.920780 0.938733 0.412908 O\n0.938727 0.727573 0.412917 O\n0.727565 0.920798 0.412909 O\n0.420780 0.227579 0.912908 O\n0.227565 0.438728 0.912909 O\n0.438727 0.420782 0.912917 O\n0.079245 0.061263 0.587072 O\n0.061272 0.272430 0.587075 O\n0.272437 0.079213 0.587077 O\n0.579245 0.772419 0.087072 O\n0.772437 0.561274 0.087077 O\n0.561272 0.579223 0.087075 O\n0.230084 0.252930 0.077987 O\n0.252897 0.439038 0.078012 O\n0.438974 0.230118 0.077973 O\n0.730084 0.938999 0.577987 O\n0.938974 0.752935 0.577973 O\n0.752897 0.730053 0.578012 O\n0.769953 0.747104 0.921977 O\n0.747113 0.560952 0.921975 O\n0.561022 0.769894 0.922009 O\n0.269953 0.060966 0.421977 O\n0.061022 0.247075 0.422009 O\n0.247113 0.269960 0.421975 O\n",
"nsites": 222,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.6601667751498195,
"density_atomic": 0.08645219089620974,
"volume": 2567.8932794950483,
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"formula_full": "Fe12 H84 C48 N6 O72",
"formula_reduced": "Fe2H14C8NO12",
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"energy": -1456.2614094,
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"updated_at": "2021-11-28T01:35:16.835000Z",
"spacegroup": 167
},
{
"id": "mp-1180840",
"created_at": "2022-09-04T14:40:13.626588Z",
"structure_string": "Na4 B8 O34\n1.0\n6.462633 4.830094 -1.847705\n-6.462633 4.830094 1.847705\n-0.178332 0.000000 12.788000\nNa B O\n4 8 34\ndirect\n0.598606 0.414691 0.452394 Na\n0.414691 0.598606 0.047606 Na\n0.401394 0.585309 0.547606 Na\n0.585309 0.401394 0.952394 Na\n0.987420 0.000444 0.642523 B\n0.000444 0.987420 0.857477 B\n0.012580 0.999556 0.357477 B\n0.999556 0.012580 0.142523 B\n0.790618 0.817746 0.486290 B\n0.817746 0.790618 0.013710 B\n0.209382 0.182254 0.513710 B\n0.182254 0.209382 0.986290 B\n0.856231 0.908331 0.574494 O\n0.908331 0.856231 0.925506 O\n0.143769 0.091669 0.425506 O\n0.091669 0.143769 0.074494 O\n0.657031 0.678940 0.489680 O\n0.678940 0.657031 0.010320 O\n0.342969 0.321060 0.510320 O\n0.321060 0.342969 0.989680 O\n0.968614 0.968614 0.750000 O\n0.031386 0.031386 0.250000 O\n0.868773 0.880343 0.391271 O\n0.880343 0.868773 0.108729 O\n0.131227 0.119657 0.608729 O\n0.119657 0.131227 0.891271 O\n0.587352 0.509877 0.719776 O\n0.509877 0.587352 0.780224 O\n0.412648 0.490123 0.280224 O\n0.490123 0.412648 0.219776 O\n0.891304 0.365300 0.316411 O\n0.365300 0.891304 0.183589 O\n0.108696 0.634700 0.683589 O\n0.634700 0.108696 0.816411 O\n0.787225 0.270444 0.375755 O\n0.270444 0.787225 0.124245 O\n0.212775 0.729556 0.624245 O\n0.729556 0.212775 0.875755 O\n0.946685 0.457097 0.529839 O\n0.457097 0.946685 0.970161 O\n0.053315 0.542903 0.470161 O\n0.542903 0.053315 0.029839 O\n0.680181 0.680181 0.750000 O\n0.319819 0.319819 0.250000 O\n0.290005 0.290005 0.750000 O\n0.709995 0.709995 0.250000 O\n",
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],
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"volume": 795.174954315005,
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"formula_full": "Na4 B8 O34",
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{
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"formula_full": "Hf2 Mn1 Ni1",
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"spacegroup": 71
},
{
"id": "mp-981214",
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"structure_string": "Sr1 Mg5\n1.0\n3.095084 -5.360843 0.000000\n3.095084 5.360843 0.000000\n0.000000 0.000000 5.059663\nSr Mg\n1 5\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n",
"nsites": 6,
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"elements": [
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],
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"formula_full": "Sr1 Mg5",
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"updated_at": "2021-11-28T01:35:15.743000Z",
"spacegroup": 191
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{
"id": "mp-1096516",
"created_at": "2022-09-04T14:41:11.833732Z",
"structure_string": "Ca2 Ag1 Pd1\n1.0\n-5.563069 6.285391 8.884425\n5.563069 -6.285391 8.884425\n5.563069 6.285391 -8.884425\nCa Ag Pd\n2 1 1\ndirect\n0.000000 0.230886 0.230886 Ca\n0.000000 0.769114 0.769114 Ca\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 1242.6134863929562,
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"formula_full": "Ca2 Ag1 Pd1",
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"updated_at": "2021-11-28T01:35:17.344000Z",
"spacegroup": 71
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{
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"created_at": "2022-09-04T14:41:11.838589Z",
"structure_string": "Al8 Mo3\n1.0\n1.827115 4.616216 0.000000\n-1.827115 4.616216 0.000000\n0.000000 1.880255 9.908772\nAl Mo\n8 3\ndirect\n0.727682 0.727682 0.909820 Al\n0.272318 0.272318 0.090180 Al\n0.539837 0.539837 0.179147 Al\n0.460163 0.460163 0.820853 Al\n0.813460 0.813460 0.277881 Al\n0.186540 0.186540 0.722119 Al\n0.631805 0.631805 0.541703 Al\n0.368195 0.368195 0.458297 Al\n0.000000 0.000000 0.000000 Mo\n0.905411 0.905411 0.659461 Mo\n0.094589 0.094589 0.340539 Mo\n",
"nsites": 11,
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],
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"formula_full": "Al8 Mo3",
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"energy": -66.19477555,
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{
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