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{
"id": "mp-1234543",
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"structure_string": "Mg1 Cr2 Fe3 Ni1 P6 O24\n1.0\n8.600464 -0.047527 -0.033586\n4.290204 7.454127 -0.033576\n4.290177 2.465020 7.034748\nMg Cr Fe Ni P O\n1 2 3 1 6 24\ndirect\n0.244773 0.244781 0.244779 Mg\n0.995857 0.995899 0.995881 Cr\n0.504918 0.504905 0.504898 Cr\n0.126942 0.126960 0.126960 Fe\n0.367899 0.367900 0.367897 Fe\n0.649706 0.649699 0.649692 Fe\n0.854410 0.854419 0.854431 Ni\n0.043472 0.748735 0.458742 P\n0.458734 0.043472 0.748737 P\n0.748739 0.458735 0.043473 P\n0.250233 0.552555 0.948838 P\n0.552553 0.948836 0.250232 P\n0.948842 0.250226 0.552558 P\n0.117550 0.315867 0.488965 O\n0.315881 0.488962 0.117545 O\n0.053501 0.887834 0.249623 O\n0.488966 0.117549 0.315867 O\n0.999775 0.837183 0.594324 O\n0.254081 0.597235 0.443235 O\n0.249616 0.053498 0.887828 O\n0.443238 0.254077 0.597230 O\n0.186312 0.390655 0.998825 O\n0.597231 0.443238 0.254080 O\n0.099028 0.752215 0.935913 O\n0.390652 0.998828 0.186309 O\n0.594298 0.999787 0.837198 O\n0.887834 0.249619 0.053499 O\n0.409717 0.566367 0.749602 O\n0.837195 0.594306 0.999787 O\n0.566366 0.749598 0.409718 O\n0.752220 0.935900 0.099033 O\n0.749610 0.409718 0.566355 O\n0.998831 0.186304 0.390655 O\n0.518467 0.904562 0.652066 O\n0.935906 0.099028 0.752221 O\n0.652085 0.518470 0.904553 O\n0.904562 0.652077 0.518456 O\n",
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},
{
"id": "mp-1202149",
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"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
"nsites": 38,
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},
{
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"created_at": "2022-09-04T14:41:08.265503Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.972483 0.000000 0.000000\n0.000000 11.075076 0.000000\n0.000000 0.000000 13.226058\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.819403 0.672975 0.758312 Re\n0.180597 0.327025 0.258312 Re\n0.819403 0.827025 0.258312 Re\n0.180597 0.172975 0.758312 Re\n0.698331 0.437028 0.481715 C\n0.301669 0.562972 0.981715 C\n0.698331 0.062972 0.981715 C\n0.301669 0.937028 0.481715 C\n0.493704 0.449814 0.645808 S\n0.506296 0.550186 0.145808 S\n0.493704 0.050186 0.145808 S\n0.506296 0.949814 0.645808 S\n0.762428 0.446423 0.400834 N\n0.237572 0.553577 0.900834 N\n0.762428 0.053577 0.900834 N\n0.237572 0.946423 0.400834 N\n0.636087 0.425701 0.569815 N\n0.363913 0.574299 0.069815 N\n0.636087 0.074299 0.069815 N\n0.363913 0.925701 0.569815 N\n0.003153 0.792722 0.844124 Cl\n0.996847 0.207278 0.344124 Cl\n0.003153 0.707278 0.344124 Cl\n0.996847 0.292722 0.844124 Cl\n0.608357 0.778015 0.843445 Cl\n0.391643 0.221985 0.343445 Cl\n0.608357 0.721985 0.343445 Cl\n0.391643 0.278015 0.843445 Cl\n0.050933 0.586651 0.679633 Cl\n0.949067 0.413349 0.179633 Cl\n0.050933 0.913349 0.179633 Cl\n0.949067 0.086651 0.679633 Cl\n0.749879 0.537091 0.804859 O\n0.250121 0.462909 0.304859 O\n0.749879 0.962909 0.304859 O\n0.250121 0.037091 0.804859 O\n0.732065 0.711015 0.643254 O\n0.267935 0.288985 0.143254 O\n0.732065 0.788985 0.143254 O\n0.267935 0.211015 0.643254 O\n",
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"elements": [
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],
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"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
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"energy": -256.49645794,
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},
{
"id": "mp-1198893",
"created_at": "2022-09-04T14:41:08.322875Z",
"structure_string": "Cu4 H64 C24 S16 N24 O24\n1.0\n11.617736 0.000000 0.000000\n-1.344497 12.679804 0.000000\n-2.878838 -6.605640 12.420748\nCu H C S N O\n4 64 24 16 24 24\ndirect\n0.729099 0.284794 0.774316 Cu\n0.270901 0.715206 0.225684 Cu\n0.793387 0.217180 0.229944 Cu\n0.206613 0.782820 0.770056 Cu\n0.590652 0.153954 0.586148 H\n0.409348 0.846046 0.413852 H\n0.658005 0.279273 0.587319 H\n0.341995 0.720727 0.412681 H\n0.902607 0.283891 0.686019 H\n0.097393 0.716109 0.313981 H\n0.838139 0.142283 0.644898 H\n0.161861 0.857717 0.355102 H\n0.690192 0.353234 0.367923 H\n0.309808 0.646766 0.632077 H\n0.631077 0.206740 0.325966 H\n0.368923 0.793260 0.674034 H\n0.874312 0.262705 0.426997 H\n0.125688 0.737295 0.573003 H\n0.954802 0.360532 0.398143 H\n0.045198 0.639468 0.601857 H\n0.274210 0.504739 0.867504 H\n0.725790 0.495261 0.132496 H\n0.364017 0.414823 0.905361 H\n0.635983 0.585177 0.094639 H\n0.435591 0.552129 0.914266 H\n0.564409 0.447871 0.085734 H\n0.372294 0.322604 0.537717 H\n0.627706 0.677396 0.462283 H\n0.463186 0.227954 0.469561 H\n0.536814 0.772046 0.530439 H\n0.352258 0.170578 0.515983 H\n0.647742 0.829422 0.484017 H\n0.100494 0.125037 0.790016 H\n0.899506 0.874963 0.209984 H\n0.024328 0.104364 0.661037 H\n0.975672 0.895636 0.338963 H\n0.133726 0.239265 0.751734 H\n0.866274 0.760735 0.248266 H\n0.169577 0.381327 0.167626 H\n0.830423 0.618673 0.832374 H\n0.071676 0.462745 0.126730 H\n0.928324 0.537255 0.873270 H\n0.010582 0.322466 0.119095 H\n0.989418 0.677534 0.880905 H\n0.340453 0.141723 0.859198 H\n0.659547 0.858277 0.140802 H\n0.500174 0.200690 0.905393 H\n0.499826 0.799310 0.094607 H\n0.439947 0.055248 0.887526 H\n0.560053 0.944752 0.112474 H\n0.422829 0.373333 0.241040 H\n0.577171 0.626667 0.758960 H\n0.391950 0.252971 0.271713 H\n0.608050 0.747029 0.728287 H\n0.505102 0.384390 0.364945 H\n0.494898 0.615610 0.635055 H\n0.125471 0.148905 0.458153 H\n0.874529 0.851095 0.541847 H\n0.156769 0.308067 0.503058 H\n0.843231 0.691933 0.496942 H\n0.030462 0.238712 0.525130 H\n0.969538 0.761288 0.474870 H\n0.237357 0.977210 0.135004 H\n0.762643 0.022790 0.864996 H\n0.075909 0.941171 0.082474 H\n0.924091 0.058829 0.917526 H\n0.161561 0.079835 0.104801 H\n0.838439 0.920165 0.895199 H\n0.359605 0.474933 0.869452 C\n0.640395 0.525067 0.130548 C\n0.491863 0.354009 0.731803 C\n0.508137 0.645991 0.268197 C\n0.417805 0.250066 0.533445 C\n0.582195 0.749934 0.466555 C\n0.062677 0.170671 0.745674 C\n0.937323 0.829329 0.254326 C\n0.974601 0.284601 0.892768 C\n0.025399 0.715399 0.107232 C\n0.086101 0.373707 0.110893 C\n0.913899 0.626293 0.889107 C\n0.425782 0.145910 0.911516 C\n0.574218 0.854090 0.088484 C\n0.543246 0.216633 0.124845 C\n0.456754 0.783367 0.875155 C\n0.462619 0.322965 0.279558 C\n0.537381 0.677035 0.720442 C\n0.086132 0.226686 0.469462 C\n0.913868 0.773314 0.530538 C\n0.027567 0.142860 0.270936 C\n0.972433 0.857140 0.729064 C\n0.155548 0.013273 0.133449 C\n0.844452 0.986727 0.866551 C\n0.354612 0.397319 0.729517 S\n0.645388 0.602681 0.270483 S\n0.598063 0.392960 0.848107 S\n0.401937 0.607040 0.151893 S\n0.862396 0.346771 0.938099 S\n0.137604 0.653229 0.061901 S\n0.109298 0.296051 0.979747 S\n0.890702 0.703949 0.020253 S\n0.406604 0.212957 0.044992 S\n0.593396 0.787043 0.955008 S\n0.651517 0.154649 0.071380 S\n0.348483 0.845351 0.928620 S\n0.930769 0.120600 0.155071 S\n0.069231 0.879400 0.844929 S\n0.155090 0.082497 0.272325 S\n0.844910 0.917503 0.727675 S\n0.508406 0.288919 0.635177 N\n0.491594 0.711081 0.364823 N\n0.616026 0.246333 0.629126 N\n0.383974 0.753667 0.370874 N\n0.868295 0.226717 0.712646 N\n0.131705 0.773283 0.287354 N\n0.966432 0.223166 0.787468 N\n0.033568 0.776834 0.212532 N\n0.557923 0.011994 0.691452 N\n0.442077 0.988006 0.308548 N\n0.555568 0.271410 0.231044 N\n0.444432 0.728590 0.768956 N\n0.658671 0.267057 0.300337 N\n0.341329 0.732943 0.699663 N\n0.916652 0.271341 0.372604 N\n0.083348 0.728659 0.627396 N\n0.009064 0.206575 0.367035 N\n0.990936 0.793425 0.632965 N\n0.932004 0.505102 0.303056 N\n0.067996 0.494898 0.696944 N\n0.724636 0.512482 0.558518 N\n0.275364 0.487518 0.441482 N\n0.785267 0.072598 0.444079 N\n0.214733 0.927402 0.555921 N\n0.843059 0.417490 0.241527 O\n0.156941 0.582510 0.758473 O\n0.002141 0.505982 0.383046 O\n0.997859 0.494018 0.616954 O\n0.948677 0.592113 0.282333 O\n0.051323 0.407887 0.717667 O\n0.648469 0.096048 0.759554 O\n0.351531 0.903952 0.240446 O\n0.501122 0.015808 0.608669 O\n0.498878 0.984192 0.391331 O\n0.528022 0.925048 0.708741 O\n0.471978 0.074952 0.291259 O\n0.657567 0.427467 0.558932 O\n0.342433 0.572533 0.441068 O\n0.767832 0.610654 0.642170 O\n0.232168 0.389346 0.357830 O\n0.746551 0.497897 0.469784 O\n0.253449 0.502103 0.530216 O\n0.787970 0.185324 0.488319 O\n0.212030 0.814676 0.511681 O\n0.794933 0.021203 0.503211 O\n0.205067 0.978797 0.496789 O\n0.775099 0.015737 0.345190 O\n0.224901 0.984263 0.654810 O\n",
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"formula_full": "Cu4 H64 C24 S16 N24 O24",
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},
{
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"structure_string": "V2 H28 C8 N2 O4 F6\n1.0\n-7.018744 0.000000 0.000000\n2.463009 7.832271 0.000000\n-1.047426 -3.609349 -8.435500\nV H C N O F\n2 28 8 2 4 6\ndirect\n0.316583 0.491182 0.632102 V\n0.683417 0.508818 0.367898 V\n0.303526 0.035493 0.417631 H\n0.755695 0.987951 0.851584 H\n0.562465 0.827951 0.053162 H\n0.711334 0.456178 0.987821 H\n0.437535 0.172049 0.946838 H\n0.963978 0.187543 0.867200 H\n0.902860 0.169574 0.616355 H\n0.264897 0.310586 0.333695 H\n0.899828 0.453123 0.837900 H\n0.613173 0.838353 0.243729 H\n0.432930 0.964272 0.772198 H\n0.774346 0.205079 0.017723 H\n0.696474 0.964507 0.582369 H\n0.244305 0.012049 0.148416 H\n0.097140 0.830426 0.383645 H\n0.042084 0.335797 0.385355 H\n0.386827 0.161647 0.756271 H\n0.662132 0.165043 0.563717 H\n0.735103 0.689414 0.666305 H\n0.036022 0.812457 0.132800 H\n0.100172 0.546877 0.162100 H\n0.350431 0.561909 0.203520 H\n0.649569 0.438091 0.796480 H\n0.225654 0.794921 0.982277 H\n0.337868 0.834957 0.436283 H\n0.288666 0.543822 0.012179 H\n0.567070 0.035728 0.227802 H\n0.957916 0.664203 0.614645 H\n0.741058 0.401268 0.860297 C\n0.258841 0.883621 0.373330 C\n0.530678 0.883853 0.180327 C\n0.741159 0.116379 0.626670 C\n0.469322 0.116147 0.819673 C\n0.258942 0.598732 0.139703 C\n0.194907 0.860673 0.108735 C\n0.805093 0.139327 0.891265 C\n0.311019 0.806895 0.200645 N\n0.688981 0.193105 0.799355 N\n0.162223 0.315982 0.418500 O\n0.837777 0.684018 0.581500 O\n0.787757 0.632180 0.261717 O\n0.212243 0.367820 0.738283 O\n0.848471 0.341979 0.318887 F\n0.526693 0.367340 0.525179 F\n0.527616 0.687268 0.777544 F\n0.151529 0.658021 0.681113 F\n0.472384 0.312732 0.222456 F\n0.473307 0.632660 0.474821 F\n",
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"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n9.844026 17.389125 0.023732\n-0.009823 17.399954 3.918063\n9.860987 -0.004209 3.912294\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.255627 0.735875 0.541729 Sr\n0.466479 0.541733 0.734147 Sr\n0.707362 0.785339 0.995375 Sr\n0.512956 0.995193 0.785083 Sr\n0.674848 0.276717 0.959519 Re\n0.087591 0.958436 0.277602 Re\n0.288112 0.164143 0.575830 Re\n0.972054 0.574367 0.165749 Re\n0.067150 0.747590 0.455181 Re\n0.732512 0.453596 0.744597 Re\n0.796351 0.518943 0.183059 Re\n0.502827 0.183940 0.518151 Re\n0.921125 0.014345 0.096544 H\n0.966854 0.099925 0.014908 H\n0.153421 0.282411 0.332199 H\n0.233827 0.331196 0.284810 H\n0.703348 0.180745 0.318358 H\n0.797824 0.319504 0.183335 H\n0.930207 0.453132 0.545402 H\n0.069672 0.546897 0.456069 H\n0.033608 0.726740 0.120671 H\n0.121956 0.117845 0.719635 H\n0.128246 0.133670 0.212749 H\n0.523061 0.216745 0.133432 H\n0.135932 0.716508 0.086662 H\n0.059766 0.087227 0.715187 H\n0.164462 0.190861 0.113449 H\n0.533932 0.113123 0.188248 H\n0.958471 0.778313 0.971067 H\n0.296832 0.967597 0.770948 H\n0.279708 0.957237 0.291564 H\n0.476428 0.288839 0.954550 H\n0.024167 0.784809 0.800510 H\n0.389787 0.801982 0.783085 H\n0.455072 0.854262 0.218652 H\n0.473190 0.220293 0.853396 H\n0.470759 0.659066 0.215721 H\n0.651288 0.217970 0.658085 H\n0.032596 0.599714 0.780775 H\n0.593278 0.776685 0.594774 H\n0.497363 0.660717 0.331251 H\n0.503481 0.337944 0.665315 H\n0.914270 0.745026 0.757786 H\n0.581534 0.758505 0.745602 H\n0.725067 0.275374 0.273822 C\n0.973745 0.526142 0.527510 C\n0.102101 0.739492 0.919860 C\n0.235806 0.922713 0.739936 C\n0.329066 0.012871 0.148582 C\n0.508968 0.150684 0.013039 C\n0.789262 0.145690 0.225310 N\n0.837713 0.228677 0.146018 N\n0.022875 0.411720 0.463138 N\n0.102985 0.462714 0.413505 N\n0.084714 0.732047 0.056724 N\n0.125786 0.057398 0.729906 N\n0.196377 0.121358 0.159635 N\n0.515433 0.167876 0.126467 N\n0.029284 0.761242 0.889828 N\n0.318058 0.891659 0.760470 N\n0.354776 0.937084 0.226879 N\n0.486601 0.224035 0.933053 N\n0.517450 0.448291 0.191404 O\n0.841613 0.189648 0.443919 O\n0.056417 0.409915 0.731985 O\n0.802116 0.731063 0.411318 O\n0.606509 0.377913 0.859525 O\n0.146024 0.867512 0.387132 O\n0.384262 0.101082 0.647692 O\n0.865752 0.648863 0.103237 O\n0.904488 0.097153 0.822603 O\n0.180946 0.814927 0.096579 O\n0.426816 0.075490 0.345336 O\n0.150990 0.344390 0.077001 O\n0.681518 0.172817 0.957499 O\n0.186779 0.956810 0.175827 O\n0.288256 0.066428 0.572918 O\n0.076267 0.567375 0.065428 O\n0.128332 0.728958 0.553687 O\n0.592561 0.550107 0.725067 O\n0.697800 0.659428 0.121293 O\n0.525872 0.118985 0.655911 O\n0.890647 0.963139 0.506495 O\n0.642724 0.503528 0.959133 O\n0.748831 0.607662 0.355270 O\n0.286850 0.358621 0.611760 O\n0.262162 0.568529 0.211457 O\n0.961827 0.209855 0.564743 O\n0.039958 0.291194 0.986442 O\n0.681174 0.990414 0.289330 O\n0.988893 0.726156 0.546089 O\n0.738821 0.546802 0.726489 O\n0.704869 0.510666 0.264725 O\n0.519370 0.267025 0.510553 O\n0.560498 0.439457 0.437820 O\n0.809427 0.690110 0.691607 O\n0.179537 0.731584 0.827428 O\n0.255675 0.832865 0.736165 O\n0.423249 0.988099 0.069922 O\n0.518057 0.072205 0.988336 O\n0.403453 0.725192 0.345773 O\n0.521540 0.349536 0.727035 O\n0.901165 0.728511 0.850207 O\n0.522383 0.848216 0.725516 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Sr",
"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.453876150415731,
"density_atomic": 0.07768591790429942,
"volume": 1338.723964465692,
"volume_molar": 7.751907839228496,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.68916887,
"energy_per_atom": -7.102780469903847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -705.50316887,
"band_gap": 3.2845000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.369000Z",
"spacegroup": 1
},
{
"id": "mp-760191",
"created_at": "2022-09-04T14:39:31.789002Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-5.337768 -0.020667 0.109248\n-1.052526 9.235888 -4.784349\n2.684513 -5.056460 -4.706676\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.589789 0.032563 0.184640 Li\n0.410211 0.467437 0.315360 Li\n0.994526 0.997400 0.991545 Mn\n0.005474 0.502600 0.508455 Mn\n0.000000 0.750000 0.250000 V\n0.000000 0.250000 0.750000 V\n0.645911 0.275674 0.050939 P\n0.646598 0.777185 0.545303 P\n0.354089 0.224326 0.449061 P\n0.353402 0.722815 0.954697 P\n0.938633 0.496068 0.153608 H\n0.966620 0.992741 0.652855 H\n0.061367 0.003932 0.346392 H\n0.033380 0.507259 0.847145 H\n0.951559 0.935638 0.212722 O\n0.656982 0.685718 0.043329 O\n0.814978 0.834798 0.454089 O\n0.973372 0.429246 0.714221 O\n0.746771 0.359720 0.285522 O\n0.753961 0.849006 0.780851 O\n0.657909 0.622833 0.487360 O\n0.342091 0.877167 0.012640 O\n0.655044 0.183071 0.527065 O\n0.810101 0.326245 0.950409 O\n0.185022 0.665202 0.045911 O\n0.343018 0.814282 0.456671 O\n0.663925 0.123574 0.015251 O\n0.336075 0.376426 0.484749 O\n0.253229 0.140280 0.214478 O\n0.246039 0.650994 0.719149 O\n0.048441 0.564362 0.287278 O\n0.189899 0.173755 0.549591 O\n0.344956 0.316929 0.972935 O\n0.026628 0.070754 0.785779 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1119870337000783,
"density_atomic": 0.09460061395947386,
"volume": 359.4057012628409,
"volume_molar": 6.365858008680406,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.75304229,
"energy_per_atom": -7.463324773235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.27704229,
"band_gap": 1.0013,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.181000Z",
"spacegroup": 2
}
]
}