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{
"id": "mp-1202532",
"created_at": "2022-09-04T14:44:03.331725Z",
"structure_string": "Ni2 H48 C12 S12 Br4 N24\n1.0\n0.000000 -9.064394 0.000000\n-11.841597 -4.532197 0.000000\n-0.493858 -4.532197 -12.390361\nNi H C S Br N\n2 48 12 12 4 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.831951 0.581707 0.237037 H\n0.349305 0.081707 0.737037 H\n0.168049 0.418293 0.762963 H\n0.650695 0.918293 0.262963 H\n0.884047 0.546703 0.102526 H\n0.466724 0.046703 0.602526 H\n0.115953 0.453297 0.897474 H\n0.533276 0.953297 0.397474 H\n0.013270 0.612452 0.298457 H\n0.075821 0.112452 0.798457 H\n0.986730 0.387548 0.701543 H\n0.924179 0.887548 0.201543 H\n0.212814 0.609528 0.211037 H\n0.966621 0.109528 0.711037 H\n0.787186 0.390472 0.788963 H\n0.033379 0.890472 0.288963 H\n0.494194 0.132811 0.889764 H\n0.483231 0.632811 0.389764 H\n0.505806 0.867189 0.110236 H\n0.516769 0.367189 0.610236 H\n0.657655 0.040563 0.935289 H\n0.366494 0.540563 0.435289 H\n0.342345 0.959437 0.064711 H\n0.633506 0.459437 0.564711 H\n0.794022 0.251469 0.975313 H\n0.979197 0.751469 0.475313 H\n0.205978 0.748531 0.024687 H\n0.020803 0.248531 0.524687 H\n0.822861 0.105259 0.984562 H\n0.087317 0.605259 0.484562 H\n0.177139 0.894741 0.015438 H\n0.912683 0.394741 0.515438 H\n0.219103 0.240405 0.155930 H\n0.384562 0.740405 0.655930 H\n0.780897 0.759595 0.844070 H\n0.615438 0.259595 0.344070 H\n0.331541 0.315100 0.054221 H\n0.299137 0.815100 0.554221 H\n0.668459 0.684900 0.945779 H\n0.700863 0.184900 0.445779 H\n0.318059 0.301421 0.367815 H\n0.012705 0.801421 0.867815 H\n0.681941 0.698579 0.632185 H\n0.987295 0.198579 0.132185 H\n0.223496 0.225595 0.326298 H\n0.224612 0.725595 0.826298 H\n0.776504 0.774405 0.673702 H\n0.775388 0.274405 0.173702 H\n0.065275 0.576450 0.142148 C\n0.216127 0.076450 0.642148 C\n0.934725 0.423550 0.857852 C\n0.783873 0.923550 0.357852 C\n0.636797 0.207418 0.924310 C\n0.231474 0.707418 0.424310 C\n0.363203 0.792582 0.075690 C\n0.768526 0.292582 0.575690 C\n0.347878 0.314133 0.205274 C\n0.132715 0.814133 0.705274 C\n0.652122 0.685867 0.794726 C\n0.867285 0.185867 0.294726 C\n0.204122 0.558818 0.013577 S\n0.223483 0.058818 0.513577 S\n0.795878 0.441182 0.986423 S\n0.776517 0.941182 0.486423 S\n0.525209 0.342555 0.892317 S\n0.239919 0.842555 0.392317 S\n0.474791 0.657445 0.107683 S\n0.760081 0.157445 0.607683 S\n0.477491 0.393562 0.173053 S\n0.955894 0.893562 0.673053 S\n0.522509 0.606438 0.826947 S\n0.044106 0.106438 0.326947 S\n0.196162 0.106105 0.951469 Br\n0.746263 0.606105 0.451469 Br\n0.803838 0.893895 0.048531 Br\n0.253737 0.393895 0.548531 Br\n0.916177 0.566131 0.162000 N\n0.355692 0.066131 0.662000 N\n0.083823 0.433869 0.838000 N\n0.644308 0.933869 0.338000 N\n0.099127 0.602927 0.223261 N\n0.074684 0.102927 0.723261 N\n0.900873 0.397073 0.776739 N\n0.925316 0.897073 0.276739 N\n0.598949 0.119816 0.908599 N\n0.372637 0.619816 0.408599 N\n0.401051 0.880184 0.091401 N\n0.627363 0.380184 0.591401 N\n0.763993 0.185888 0.961820 N\n0.088298 0.685888 0.461820 N\n0.236007 0.814112 0.038180 N\n0.911702 0.314112 0.538180 N\n0.290364 0.291362 0.133796 N\n0.284477 0.791362 0.633796 N\n0.709636 0.708638 0.866204 N\n0.715523 0.208638 0.366204 N\n0.302671 0.271405 0.306230 N\n0.119694 0.771405 0.806230 N\n0.697329 0.728595 0.693770 N\n0.880306 0.228595 0.193770 N\n",
"nsites": 102,
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"elements": [
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"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Ni-S",
"density": 1.686147638300644,
"density_atomic": 0.07669501916487903,
"volume": 1329.942949498719,
"volume_molar": 7.8520623967165255,
"formula_full": "Ni2 H48 C12 S12 Br4 N24",
"formula_reduced": "NiH24C6S6(BrN6)2",
"formula_anonymous": "AB2C6D6E12F24",
"energy": -584.11509668,
"energy_per_atom": -5.726618594901961,
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"updated_at": "2021-11-28T01:36:26.298000Z",
"spacegroup": 15
},
{
"id": "mp-1245112",
"created_at": "2022-09-04T14:42:53.473333Z",
"structure_string": "Hf34 O68\n1.0\n10.581560 0.289806 -0.509658\n0.288119 11.800119 -0.016945\n-0.511053 0.001966 10.683887\nHf O\n34 68\ndirect\n0.848218 0.621156 0.716702 Hf\n0.332067 0.579782 0.330769 Hf\n0.645420 0.550669 0.470161 Hf\n0.760865 0.574652 0.195671 Hf\n0.509221 0.996126 0.924001 Hf\n0.385072 0.747575 0.591652 Hf\n0.420316 0.148703 0.671714 Hf\n0.433565 0.322077 0.887347 Hf\n0.238082 0.363921 0.113640 Hf\n0.162415 0.079854 0.505744 Hf\n0.802513 0.056572 0.039563 Hf\n0.039199 0.652518 0.419408 Hf\n0.726410 0.786518 0.013909 Hf\n0.686731 0.400523 0.716374 Hf\n0.950167 0.350570 0.521389 Hf\n0.460715 0.288726 0.446574 Hf\n0.335980 0.899511 0.306048 Hf\n0.046124 0.443855 0.872662 Hf\n0.060214 0.659816 0.109475 Hf\n0.262245 0.476057 0.608148 Hf\n0.355659 0.788050 0.043814 Hf\n0.653083 0.332273 0.189780 Hf\n0.572553 0.057082 0.263424 Hf\n0.153244 0.690887 0.802999 Hf\n0.942353 0.870198 0.608526 Hf\n0.657479 0.858316 0.713103 Hf\n0.688924 0.834136 0.415455 Hf\n0.525342 0.617825 0.844671 Hf\n0.969879 0.930796 0.294432 Hf\n0.718217 0.134754 0.688696 Hf\n0.939596 0.282068 0.173265 Hf\n0.196065 0.095965 0.141374 Hf\n0.182232 0.961728 0.797385 Hf\n0.008444 0.182561 0.833116 Hf\n0.008833 0.691872 0.620005 O\n0.822661 0.500935 0.561266 O\n0.261211 0.380502 0.928378 O\n0.531413 0.892421 0.301090 O\n0.556847 0.018458 0.738690 O\n0.649991 0.578808 0.682426 O\n0.552379 0.448602 0.839438 O\n0.777813 0.764806 0.601517 O\n0.311047 0.207450 0.090093 O\n0.870790 0.680442 0.096411 O\n0.133738 0.076577 0.940094 O\n0.685896 0.681164 0.338921 O\n0.602907 0.061436 0.082076 O\n0.539825 0.842067 0.035799 O\n0.382800 0.063920 0.274058 O\n0.292738 0.861526 0.472427 O\n0.364461 0.657280 0.923486 O\n0.838074 0.120295 0.866537 O\n0.284346 0.035985 0.666588 O\n0.325529 0.181355 0.493617 O\n0.385657 0.590332 0.690900 O\n0.360802 0.457605 0.207251 O\n0.610137 0.248824 0.778424 O\n0.058194 0.214764 0.498047 O\n0.751592 0.733242 0.836408 O\n0.081665 0.467325 0.513067 O\n0.092852 0.493675 0.059333 O\n0.638100 0.633466 0.030285 O\n0.257598 0.925570 0.125411 O\n0.988743 0.623295 0.864527 O\n0.343379 0.923891 0.911303 O\n0.741732 0.989903 0.348711 O\n0.343348 0.428542 0.445715 O\n0.834020 0.904453 0.129436 O\n0.813019 0.265217 0.640417 O\n0.563680 0.230856 0.306837 O\n0.033347 0.854942 0.784845 O\n0.565676 0.162285 0.553712 O\n0.639221 0.474552 0.296680 O\n0.245339 0.804680 0.709190 O\n0.153531 0.017896 0.318065 O\n0.897178 0.805245 0.414158 O\n0.554583 0.844285 0.543847 O\n0.235263 0.635219 0.495918 O\n0.769607 0.202466 0.133153 O\n0.364054 0.324596 0.687187 O\n0.051004 0.068043 0.697022 O\n0.878446 0.317732 0.343355 O\n0.355836 0.730140 0.224783 O\n0.161977 0.742909 0.993286 O\n0.127229 0.265074 0.217775 O\n0.504842 0.777553 0.759983 O\n0.046904 0.319580 0.736088 O\n0.004837 0.296767 0.981930 O\n0.590653 0.395845 0.535353 O\n0.849165 0.460682 0.806510 O\n0.911361 0.571799 0.319700 O\n0.704414 0.937697 0.908442 O\n0.786503 0.973346 0.642507 O\n0.163746 0.524436 0.758935 O\n0.020206 0.965167 0.484076 O\n0.803868 0.419775 0.125532 O\n0.417924 0.150703 0.868631 O\n0.527337 0.338442 0.053075 O\n0.975539 0.086741 0.146019 O\n0.475685 0.635463 0.460795 O\n0.147304 0.591218 0.272540 O\n0.061072 0.788373 0.256344 O\n",
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"volume": 1330.0663090017804,
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"formula_full": "Hf34 O68",
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"energy": -1063.61590016,
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"spacegroup": 1
},
{
"id": "mp-642418",
"created_at": "2022-09-04T14:46:54.280166Z",
"structure_string": "Sr22 In6 Ga8\n1.0\n0.000000 8.729009 8.729009\n8.729009 0.000000 8.729009\n8.729009 8.729009 0.000000\nSr In Ga\n22 6 8\ndirect\n0.000000 0.664642 0.000000 Sr\n0.000000 0.664642 0.335358 Sr\n0.664642 0.000000 0.000000 Sr\n0.102024 0.632659 0.632659 Sr\n0.897976 0.367341 0.367341 Sr\n0.632659 0.632659 0.102024 Sr\n0.000000 0.335358 0.664642 Sr\n0.632659 0.632659 0.632659 Sr\n0.632659 0.102024 0.632659 Sr\n0.000000 0.000000 0.000000 Sr\n0.664642 0.000000 0.335358 Sr\n0.000000 0.000000 0.335358 Sr\n0.335358 0.664642 0.000000 Sr\n0.335358 0.000000 0.000000 Sr\n0.367341 0.367341 0.897976 Sr\n0.000000 0.335358 0.000000 Sr\n0.335358 0.000000 0.664642 Sr\n0.000000 0.000000 0.664642 Sr\n0.664642 0.335358 0.000000 Sr\n0.367341 0.897976 0.367341 Sr\n0.500000 0.500000 0.500000 Sr\n0.367341 0.367341 0.367341 Sr\n0.717209 0.717209 0.282791 In\n0.282791 0.717209 0.282791 In\n0.282791 0.717209 0.717209 In\n0.282791 0.282791 0.717209 In\n0.717209 0.282791 0.717209 In\n0.717209 0.282791 0.282791 In\n0.806184 0.806184 0.581447 Ga\n0.193816 0.193816 0.193816 Ga\n0.193816 0.418553 0.193816 Ga\n0.806184 0.581447 0.806184 Ga\n0.581447 0.806184 0.806184 Ga\n0.418553 0.193816 0.193816 Ga\n0.806184 0.806184 0.806184 Ga\n0.193816 0.193816 0.418553 Ga\n",
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{
"id": "mp-542749",
"created_at": "2022-09-04T14:47:05.044968Z",
"structure_string": "K4 Mo6 Se36\n1.0\n12.898280 0.000000 0.000000\n0.000000 10.627063 0.000000\n0.000000 4.881719 9.704942\nK Mo Se\n4 6 36\ndirect\n0.346010 0.736334 0.336200 K\n0.846010 0.263666 0.663800 K\n0.812963 0.582855 0.997139 K\n0.312963 0.417145 0.002861 K\n0.768807 0.911722 0.487881 Mo\n0.268807 0.088278 0.512119 Mo\n0.761311 0.757814 0.337979 Mo\n0.261311 0.242186 0.662021 Mo\n0.749505 0.052513 0.200332 Mo\n0.249505 0.947487 0.799668 Mo\n0.610125 0.897727 0.362173 Se\n0.110125 0.102273 0.637827 Se\n0.843514 0.910924 0.719331 Se\n0.343514 0.089076 0.280669 Se\n0.661826 0.894719 0.701266 Se\n0.161826 0.105281 0.298734 Se\n0.087685 0.889070 0.315950 Se\n0.587685 0.110930 0.684050 Se\n0.899427 0.094182 0.333905 Se\n0.399427 0.905818 0.666095 Se\n0.738424 0.185343 0.357838 Se\n0.238424 0.814657 0.642162 Se\n0.718562 0.893923 0.073864 Se\n0.218562 0.106077 0.926136 Se\n0.889881 0.908346 0.149037 Se\n0.389881 0.091654 0.850963 Se\n0.912879 0.740447 0.501620 Se\n0.412879 0.259553 0.498380 Se\n0.750792 0.633084 0.608811 Se\n0.250792 0.366916 0.391189 Se\n0.567508 0.169426 0.105095 Se\n0.067508 0.830574 0.894905 Se\n0.571503 0.410318 0.930950 Se\n0.071503 0.589682 0.069050 Se\n0.034926 0.563986 0.297220 Se\n0.534926 0.436014 0.702780 Se\n0.848540 0.532778 0.329648 Se\n0.348540 0.467222 0.670352 Se\n0.809059 0.278369 0.971253 Se\n0.309059 0.721631 0.028747 Se\n0.995161 0.238944 0.985693 Se\n0.495161 0.761056 0.014307 Se\n0.576140 0.547680 0.166386 Se\n0.076140 0.452320 0.833614 Se\n0.620053 0.559529 0.375863 Se\n0.120053 0.440471 0.624137 Se\n",
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],
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"volume": 1330.2644953332854,
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"formula_full": "K4 Mo6 Se36",
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{
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