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{
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{
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"structure_string": "Zn4 H32 C8 I8 N16 O8\n1.0\n6.994245 0.000000 0.000000\n0.000000 12.688841 0.000000\n0.000000 5.727331 12.876707\nZn H C I N O\n4 32 8 8 16 8\ndirect\n0.909604 0.876619 0.252310 Zn\n0.409604 0.123381 0.247690 Zn\n0.090396 0.123381 0.747690 Zn\n0.590396 0.876619 0.752310 Zn\n0.333063 0.260760 0.324927 H\n0.833063 0.739240 0.175073 H\n0.666937 0.739240 0.675073 H\n0.166937 0.260760 0.824927 H\n0.492196 0.181607 0.411471 H\n0.992196 0.818393 0.088529 H\n0.507804 0.818393 0.588529 H\n0.007804 0.181607 0.911471 H\n0.357042 0.067316 0.573098 H\n0.857042 0.932684 0.926902 H\n0.642958 0.932684 0.426902 H\n0.142958 0.067316 0.073098 H\n0.138512 0.995858 0.576226 H\n0.638512 0.004142 0.923774 H\n0.861488 0.004142 0.423774 H\n0.361488 0.995858 0.076226 H\n0.457000 0.425575 0.944764 H\n0.957000 0.574425 0.555236 H\n0.543000 0.574425 0.055236 H\n0.043000 0.425575 0.444764 H\n0.556248 0.353627 0.069835 H\n0.056248 0.646373 0.430165 H\n0.443752 0.646373 0.930165 H\n0.943752 0.353627 0.569835 H\n0.129581 0.442041 0.933280 H\n0.629581 0.557959 0.566720 H\n0.870419 0.557959 0.066720 H\n0.370419 0.442041 0.433280 H\n0.990069 0.351653 0.040142 H\n0.490069 0.648347 0.459858 H\n0.009931 0.648347 0.959858 H\n0.509931 0.351653 0.540142 H\n0.211144 0.114285 0.433289 C\n0.711144 0.885715 0.066711 C\n0.788856 0.885715 0.566711 C\n0.288856 0.114285 0.933289 C\n0.275059 0.326188 0.060002 C\n0.775059 0.673812 0.439998 C\n0.724941 0.673812 0.939998 C\n0.224941 0.326188 0.560002 C\n0.718790 0.391231 0.227889 I\n0.218790 0.608769 0.272111 I\n0.281210 0.608769 0.772111 I\n0.781210 0.391231 0.727889 I\n0.761916 0.092593 0.187456 I\n0.261916 0.907407 0.312544 I\n0.238084 0.907407 0.812544 I\n0.738084 0.092593 0.687456 I\n0.371667 0.177551 0.371748 N\n0.871667 0.822449 0.128252 N\n0.628333 0.822449 0.628252 N\n0.128333 0.177551 0.871748 N\n0.243890 0.052954 0.535055 N\n0.743890 0.947046 0.964945 N\n0.756110 0.947046 0.464945 N\n0.256110 0.052954 0.035055 N\n0.448489 0.360739 0.018046 N\n0.948489 0.639261 0.481954 N\n0.551511 0.639261 0.981954 N\n0.051511 0.360739 0.518046 N\n0.117802 0.370655 0.002789 N\n0.617802 0.629345 0.497211 N\n0.882198 0.629345 0.997211 N\n0.382198 0.370655 0.502789 N\n0.060797 0.113542 0.387928 O\n0.560797 0.886458 0.112072 O\n0.939203 0.886458 0.612072 O\n0.439203 0.113542 0.887928 O\n0.253631 0.248814 0.153091 O\n0.753631 0.751186 0.346909 O\n0.746369 0.751186 0.846909 O\n0.246369 0.248814 0.653091 O\n",
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{
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"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.409207 0.019701 -1.973353\n-2.647023 8.300840 -0.152067\n-0.076249 -0.032909 8.770633\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.111837 0.627754 0.398620 Mg\n0.274338 0.802345 0.181914 Co\n0.629044 0.552219 0.878919 Co\n0.101100 0.911033 0.548601 Co\n0.381989 0.457470 0.121716 Co\n0.886986 0.121171 0.464382 Co\n0.756525 0.224079 0.787060 Co\n0.273971 0.409040 0.565976 Ag\n0.711493 0.535391 0.486184 Ag\n0.254756 0.182346 0.827897 P\n0.746630 0.810009 0.180635 P\n0.400717 0.172070 0.386867 P\n0.103601 0.599804 0.815635 P\n0.596714 0.832391 0.614085 P\n0.890755 0.389093 0.158306 P\n0.321819 0.122738 0.123275 H\n0.182998 0.874228 0.866306 H\n0.688403 0.897189 0.874821 H\n0.799667 0.076479 0.140559 H\n0.299712 0.535932 0.890529 O\n0.138428 0.761950 0.918539 O\n0.651723 0.954847 0.771488 O\n0.850157 0.233804 0.050676 O\n0.411684 0.343033 0.332048 O\n0.087624 0.636191 0.638116 O\n0.583139 0.663395 0.671716 O\n0.917052 0.365394 0.340822 O\n0.204256 0.117999 0.450644 O\n0.356400 0.057812 0.228966 O\n0.740141 0.787614 0.004615 O\n0.764906 0.995031 0.219005 O\n0.280714 0.220568 0.007297 O\n0.238811 0.004096 0.792094 O\n0.537229 0.706611 0.212120 O\n0.952279 0.780527 0.300522 O\n0.461908 0.288171 0.787213 O\n0.780072 0.888669 0.539906 O\n0.882818 0.481587 0.818322 O\n0.616908 0.172672 0.515810 O\n0.115016 0.521553 0.173581 O\n0.371800 0.826865 0.493339 O\n0.702123 0.466329 0.097089 O\n0.041752 0.217499 0.722218 O\n",
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{
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{
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{
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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,
"nelements": 6,
"elements": [
"Ni",
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.27909668,
"band_gap": 1.0839,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.250614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.298000Z",
"spacegroup": 15
}
]
}