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{
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{
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"created_at": "2022-09-04T14:42:47.693388Z",
"structure_string": "B48 H80 C16 S8 Br8\n1.0\n9.748286 0.000000 0.000000\n0.000000 9.891919 0.000000\n0.000000 0.000000 19.355303\nB H C S Br\n48 80 16 8 8\ndirect\n0.012364 0.388529 0.360231 B\n0.016572 0.572454 0.477346 B\n0.020128 0.900473 0.049156 B\n0.057559 0.038830 0.104087 B\n0.068771 0.551514 0.330606 B\n0.072120 0.664324 0.403209 B\n0.135479 0.326800 0.420239 B\n0.136982 0.441120 0.490872 B\n0.189481 0.420201 0.346960 B\n0.194848 0.601898 0.463398 B\n0.225842 0.589319 0.373398 B\n0.231614 0.549354 0.928258 B\n0.268386 0.450646 0.428258 B\n0.274158 0.410681 0.873398 B\n0.305152 0.398102 0.963398 B\n0.310519 0.579799 0.846960 B\n0.363018 0.558880 0.990872 B\n0.364521 0.673200 0.920239 B\n0.427880 0.335676 0.903209 B\n0.431229 0.448486 0.830606 B\n0.442441 0.961170 0.604087 B\n0.479872 0.099527 0.549156 B\n0.483428 0.427546 0.977346 B\n0.487636 0.611471 0.860231 B\n0.512364 0.111471 0.639769 B\n0.516572 0.927546 0.522654 B\n0.520128 0.599527 0.950844 B\n0.557559 0.461170 0.895913 B\n0.568771 0.948486 0.669394 B\n0.572120 0.835676 0.596791 B\n0.635479 0.173200 0.579761 B\n0.636982 0.058880 0.509128 B\n0.689481 0.079799 0.653040 B\n0.694848 0.898102 0.536602 B\n0.725842 0.910681 0.626602 B\n0.731614 0.950646 0.071742 B\n0.768386 0.049354 0.571742 B\n0.774158 0.089319 0.126602 B\n0.805152 0.101898 0.036602 B\n0.810519 0.920201 0.153040 B\n0.863018 0.941120 0.009128 B\n0.864521 0.826800 0.079761 B\n0.927880 0.164324 0.096791 B\n0.931229 0.051514 0.169394 B\n0.942441 0.538830 0.395913 B\n0.979872 0.400473 0.450844 B\n0.983428 0.072454 0.022654 B\n0.987636 0.888529 0.139769 B\n0.030930 0.540854 0.627994 H\n0.043843 0.127913 0.977021 H\n0.050129 0.813195 0.176345 H\n0.055775 0.880288 0.879782 H\n0.045632 0.591027 0.273425 H\n0.048911 0.782546 0.396970 H\n0.066156 0.405835 0.688560 H\n0.052190 0.938057 0.560588 H\n0.084836 0.990802 0.694128 H\n0.089732 0.574694 0.082788 H\n0.106240 0.833818 0.021127 H\n0.116000 0.583021 0.939253 H\n0.160173 0.208817 0.426831 H\n0.165976 0.567636 0.167121 H\n0.181867 0.061776 0.538624 H\n0.190726 0.892236 0.504354 H\n0.196808 0.432799 0.106314 H\n0.215880 0.114881 0.674714 H\n0.248412 0.983231 0.736840 H\n0.239881 0.324913 0.999903 H\n0.260119 0.675087 0.499903 H\n0.251588 0.016769 0.236840 H\n0.284120 0.885119 0.174714 H\n0.303192 0.567201 0.606314 H\n0.309274 0.107764 0.004354 H\n0.318133 0.938224 0.038624 H\n0.334024 0.432364 0.667121 H\n0.339827 0.791183 0.926831 H\n0.384000 0.416979 0.439253 H\n0.393760 0.166182 0.521127 H\n0.410268 0.425306 0.582788 H\n0.415164 0.009198 0.194128 H\n0.447810 0.061943 0.060588 H\n0.433844 0.594165 0.188560 H\n0.451089 0.217454 0.896970 H\n0.454368 0.408973 0.773425 H\n0.444225 0.119712 0.379782 H\n0.449871 0.186805 0.676345 H\n0.456157 0.872087 0.477021 H\n0.469070 0.459146 0.127994 H\n0.530930 0.959146 0.372006 H\n0.543843 0.372087 0.022979 H\n0.550129 0.686805 0.823655 H\n0.555775 0.619712 0.120218 H\n0.545632 0.908973 0.726575 H\n0.548911 0.717454 0.603030 H\n0.566156 0.094165 0.311440 H\n0.552190 0.561943 0.439412 H\n0.584836 0.509198 0.305872 H\n0.589732 0.925306 0.917212 H\n0.606240 0.666182 0.978873 H\n0.616000 0.916979 0.060747 H\n0.660173 0.291183 0.573169 H\n0.665976 0.932364 0.832879 H\n0.681867 0.438224 0.461376 H\n0.690726 0.607764 0.495646 H\n0.696808 0.067201 0.893686 H\n0.715880 0.385119 0.325286 H\n0.748412 0.516769 0.263160 H\n0.739881 0.175087 0.000097 H\n0.760119 0.824913 0.500097 H\n0.751588 0.483231 0.763160 H\n0.784120 0.614881 0.825286 H\n0.803192 0.932799 0.393686 H\n0.809274 0.392236 0.995646 H\n0.818133 0.561776 0.961376 H\n0.834024 0.067636 0.332879 H\n0.839827 0.708817 0.073169 H\n0.884000 0.083021 0.560747 H\n0.893760 0.333818 0.478873 H\n0.910268 0.074694 0.417212 H\n0.915164 0.490802 0.805872 H\n0.947810 0.438057 0.939412 H\n0.933844 0.905835 0.811440 H\n0.951089 0.282546 0.103030 H\n0.954368 0.091027 0.226575 H\n0.944225 0.380288 0.620218 H\n0.949871 0.313195 0.323655 H\n0.956157 0.627913 0.522979 H\n0.969070 0.040854 0.872006 H\n0.039599 0.431534 0.634936 C\n0.160832 0.955083 0.548566 C\n0.179360 0.541220 0.112407 C\n0.195335 0.009948 0.688749 C\n0.304665 0.990052 0.188749 C\n0.320640 0.458780 0.612407 C\n0.339168 0.044917 0.048566 C\n0.460401 0.568466 0.134936 C\n0.539599 0.068466 0.365064 C\n0.660832 0.544917 0.451434 C\n0.679360 0.958780 0.887593 C\n0.695335 0.490052 0.311251 C\n0.804665 0.509948 0.811251 C\n0.820640 0.041220 0.387593 C\n0.839168 0.455083 0.951434 C\n0.960401 0.931534 0.865064 C\n0.174169 0.366724 0.580316 S\n0.240538 0.101037 0.122055 S\n0.259462 0.898963 0.622055 S\n0.325831 0.633276 0.080316 S\n0.674169 0.133276 0.419684 S\n0.740538 0.398963 0.877945 S\n0.759462 0.601037 0.377945 S\n0.825831 0.866724 0.919684 S\n0.132599 0.296914 0.826502 Br\n0.204934 0.668689 0.771596 Br\n0.295066 0.331311 0.271596 Br\n0.367401 0.703086 0.326502 Br\n0.632599 0.203086 0.173498 Br\n0.704934 0.831311 0.228404 Br\n0.795066 0.168689 0.728404 Br\n0.867401 0.796914 0.673498 Br\n",
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"formula_full": "B48 H80 C16 S8 Br8",
"formula_reduced": "B6H10C2SBr",
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"updated_at": "2021-11-28T01:35:50.340000Z",
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},
{
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"id": "mp-1196158",
"created_at": "2022-09-04T14:44:19.821684Z",
"structure_string": "Cu4 P12 H64 C12 N4 O48\n1.0\n9.258935 0.000000 0.000000\n0.000000 16.334899 0.000000\n-3.642054 0.000000 8.887555\nCu P H C N O\n4 12 64 12 4 48\ndirect\n0.463579 0.290887 0.333682 Cu\n0.536421 0.790887 0.166318 Cu\n0.536421 0.709113 0.666318 Cu\n0.463579 0.209113 0.833682 Cu\n0.832148 0.208925 0.529051 P\n0.167852 0.708925 0.970949 P\n0.167852 0.791075 0.470949 P\n0.832148 0.291075 0.029051 P\n0.061022 0.464133 0.774213 P\n0.938978 0.964133 0.725787 P\n0.938978 0.535867 0.225787 P\n0.061022 0.035867 0.274213 P\n0.471592 0.376815 0.627518 P\n0.528408 0.876815 0.872482 P\n0.528408 0.623185 0.372482 P\n0.471592 0.123185 0.127518 P\n0.757953 0.202951 0.256465 H\n0.242047 0.702951 0.243535 H\n0.242047 0.797049 0.743535 H\n0.757953 0.297049 0.756465 H\n0.954716 0.172282 0.358460 H\n0.045284 0.672282 0.141540 H\n0.045284 0.827718 0.641540 H\n0.954716 0.327718 0.858460 H\n0.793507 0.428263 0.603642 H\n0.206493 0.928263 0.896358 H\n0.206493 0.571737 0.396358 H\n0.793507 0.071737 0.103642 H\n0.803529 0.523145 0.696609 H\n0.196471 0.023145 0.803391 H\n0.196471 0.476855 0.303391 H\n0.803529 0.976855 0.196609 H\n0.595798 0.502140 0.747897 H\n0.404202 0.002140 0.752103 H\n0.404202 0.497860 0.252103 H\n0.595798 0.997860 0.247897 H\n0.590523 0.426532 0.880431 H\n0.409477 0.926532 0.619569 H\n0.409477 0.573468 0.119569 H\n0.590523 0.073468 0.380431 H\n0.072347 0.596580 0.751162 H\n0.927653 0.096580 0.748838 H\n0.927653 0.403420 0.248838 H\n0.072347 0.903420 0.251162 H\n0.241851 0.412705 0.636271 H\n0.758149 0.912705 0.863729 H\n0.758149 0.587295 0.363729 H\n0.241851 0.087295 0.136271 H\n0.975378 0.325267 0.583876 H\n0.024622 0.825267 0.916124 H\n0.024622 0.674733 0.416124 H\n0.975378 0.174733 0.083876 H\n0.685712 0.379206 0.319164 H\n0.314288 0.879206 0.180836 H\n0.314288 0.620794 0.680836 H\n0.685712 0.120794 0.819164 H\n0.617940 0.332276 0.162258 H\n0.382060 0.832276 0.337742 H\n0.382060 0.667724 0.837742 H\n0.617940 0.167724 0.662258 H\n0.213113 0.392925 0.069144 H\n0.786887 0.892925 0.430856 H\n0.786887 0.607075 0.930856 H\n0.213113 0.107075 0.569144 H\n0.146451 0.334230 0.158857 H\n0.853549 0.834230 0.341143 H\n0.853549 0.665770 0.841143 H\n0.146451 0.165770 0.658857 H\n0.244954 0.185920 0.329070 H\n0.755046 0.685920 0.170930 H\n0.755046 0.814080 0.670930 H\n0.244954 0.314080 0.829070 H\n0.316728 0.223650 0.496277 H\n0.683272 0.723650 0.003723 H\n0.683272 0.776350 0.503723 H\n0.316728 0.276350 0.996277 H\n0.840813 0.455478 0.924436 H\n0.159187 0.955478 0.575564 H\n0.159187 0.544522 0.075564 H\n0.840813 0.044522 0.424436 H\n0.834407 0.166789 0.352350 C\n0.165593 0.666789 0.147650 C\n0.165593 0.833211 0.647650 C\n0.834407 0.333211 0.852350 C\n0.846429 0.459932 0.711714 C\n0.153571 0.959932 0.788286 C\n0.153571 0.540068 0.288286 C\n0.846429 0.040068 0.211714 C\n0.615647 0.437306 0.779034 C\n0.384353 0.937306 0.720966 C\n0.384353 0.562694 0.220966 C\n0.615647 0.062694 0.279034 C\n0.788265 0.421585 0.823077 N\n0.211735 0.921585 0.676923 N\n0.211735 0.578415 0.176923 N\n0.788265 0.078415 0.323077 N\n0.669197 0.203742 0.528263 O\n0.330803 0.703742 0.971737 O\n0.330803 0.796258 0.471737 O\n0.669197 0.296258 0.028263 O\n0.876113 0.301661 0.509778 O\n0.123887 0.801661 0.990222 O\n0.123887 0.698339 0.490222 O\n0.876113 0.198339 0.009778 O\n0.960968 0.168836 0.661867 O\n0.039032 0.668836 0.838133 O\n0.039032 0.831164 0.338133 O\n0.960968 0.331164 0.161867 O\n0.129702 0.469921 0.944718 O\n0.870298 0.969921 0.555282 O\n0.870298 0.530079 0.055282 O\n0.129702 0.030079 0.444718 O\n0.116543 0.390760 0.707123 O\n0.883457 0.890760 0.792877 O\n0.883457 0.609240 0.292877 O\n0.116543 0.109240 0.207123 O\n0.090296 0.544761 0.698020 O\n0.909704 0.044761 0.801980 O\n0.909704 0.455239 0.301980 O\n0.090296 0.955239 0.198020 O\n0.516966 0.376462 0.490573 O\n0.483034 0.876462 0.009427 O\n0.483034 0.623538 0.509427 O\n0.516966 0.123538 0.990573 O\n0.320002 0.430567 0.590951 O\n0.679998 0.930567 0.909049 O\n0.679998 0.569433 0.409049 O\n0.320002 0.069433 0.090951 O\n0.451143 0.206894 0.184902 O\n0.548857 0.706894 0.315098 O\n0.548857 0.793106 0.815098 O\n0.451143 0.293106 0.684902 O\n0.588741 0.358964 0.243137 O\n0.411259 0.858964 0.256863 O\n0.411259 0.641036 0.756863 O\n0.588741 0.141036 0.743137 O\n0.241963 0.345286 0.138337 O\n0.758037 0.845286 0.361663 O\n0.758037 0.654714 0.861663 O\n0.241963 0.154714 0.638337 O\n0.301672 0.233268 0.390239 O\n0.698328 0.733268 0.109761 O\n0.698328 0.766732 0.609761 O\n0.301672 0.266732 0.890239 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.0488291906486813,
"density_atomic": 0.10712792721208074,
"volume": 1344.1873071521654,
"volume_molar": 5.621448035747011,
"formula_full": "Cu4 P12 H64 C12 N4 O48",
"formula_reduced": "CuP3H16C3NO12",
"formula_anonymous": "ABC3D3E12F16",
"energy": -855.92581208,
"energy_per_atom": -5.943929250555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -821.50581208,
"band_gap": 0.0007000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1303283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.004000Z",
"spacegroup": 14
}
]
}