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{
"id": "mp-1023124",
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"structure_string": "Co2 Mo1 S4\n1.0\n-2.523376 2.523376 5.155096\n2.523376 -2.523376 5.155096\n2.523376 2.523376 -5.155096\nCo Mo S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.750000 0.250000 0.500000 Mo\n0.888015 0.375651 0.017746 S\n0.624349 0.642095 0.512364 S\n0.129731 0.111985 0.487636 S\n0.357905 0.870269 0.982254 S\n",
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{
"id": "mp-720809",
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"structure_string": "Co2 Mo16 H72 C16 N4 O64\n1.0\n6.933400 8.142921 0.000000\n-6.933400 8.142921 0.000000\n0.000000 2.010968 16.903844\nCo Mo H C N O\n2 16 72 16 4 64\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.588205 0.910531 0.922207 Mo\n0.089469 0.411795 0.577793 Mo\n0.411795 0.089469 0.077793 Mo\n0.910531 0.588205 0.422207 Mo\n0.460005 0.746558 0.069864 Mo\n0.253442 0.539995 0.430136 Mo\n0.539995 0.253442 0.930136 Mo\n0.746558 0.460005 0.569864 Mo\n0.753955 0.034889 0.036805 Mo\n0.965111 0.246045 0.463195 Mo\n0.246045 0.965111 0.963195 Mo\n0.034889 0.753955 0.536805 Mo\n0.623474 0.874593 0.189713 Mo\n0.125407 0.376526 0.310287 Mo\n0.376526 0.125407 0.810287 Mo\n0.874593 0.623474 0.689713 Mo\n0.884926 0.642129 0.127661 H\n0.357871 0.115074 0.372339 H\n0.115074 0.357871 0.872339 H\n0.642129 0.884926 0.627661 H\n0.003175 0.540352 0.152091 H\n0.459648 0.996825 0.347909 H\n0.996825 0.459648 0.847909 H\n0.540352 0.003175 0.652091 H\n0.108701 0.298392 0.083078 H\n0.701608 0.891299 0.416922 H\n0.891299 0.701608 0.916922 H\n0.298392 0.108701 0.583078 H\n0.013084 0.248778 0.033056 H\n0.751222 0.986916 0.466944 H\n0.986916 0.751222 0.966944 H\n0.248778 0.013084 0.533056 H\n0.265380 0.447919 0.989620 H\n0.552081 0.734620 0.510380 H\n0.734620 0.552081 0.010380 H\n0.447919 0.265380 0.489620 H\n0.225946 0.568111 0.039182 H\n0.431889 0.774054 0.460818 H\n0.774054 0.431889 0.960818 H\n0.568111 0.225946 0.539182 H\n0.828323 0.354667 0.224845 H\n0.645333 0.171677 0.275155 H\n0.171677 0.645333 0.775155 H\n0.354667 0.828323 0.724845 H\n0.736181 0.445640 0.150225 H\n0.554360 0.263819 0.349775 H\n0.263819 0.554360 0.849775 H\n0.445640 0.736181 0.650225 H\n0.747491 0.276778 0.159403 H\n0.723222 0.252509 0.340597 H\n0.252509 0.723222 0.840597 H\n0.276778 0.747491 0.659403 H\n0.428307 0.386870 0.248962 H\n0.613130 0.571693 0.251038 H\n0.571693 0.613130 0.751038 H\n0.386870 0.428307 0.748962 H\n0.518509 0.291882 0.175522 H\n0.708118 0.481491 0.324478 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O\n0.191867 0.508142 0.009356 O\n0.491858 0.808133 0.490644 O\n0.808133 0.491858 0.990644 O\n0.508142 0.191867 0.509356 O\n0.872468 0.907429 0.020934 O\n0.092571 0.127532 0.479066 O\n0.127532 0.092571 0.979066 O\n0.907429 0.872468 0.520934 O\n0.605979 0.888958 0.290834 O\n0.111042 0.394021 0.209166 O\n0.394021 0.111042 0.709166 O\n0.888958 0.605979 0.790834 O\n0.830704 0.166282 0.030800 O\n0.833718 0.169296 0.469200 O\n0.169296 0.833718 0.969200 O\n0.166282 0.830704 0.530800 O\n0.590232 0.628512 0.054884 O\n0.371488 0.409768 0.445116 O\n0.409768 0.371488 0.945116 O\n0.628512 0.590232 0.554884 O\n0.418704 0.081202 0.951714 O\n0.918798 0.581296 0.548286 O\n0.581296 0.918798 0.048286 O\n0.081202 0.418704 0.451714 O\n0.715711 0.013376 0.149917 O\n0.986624 0.284289 0.350083 O\n0.284289 0.986624 0.850083 O\n0.013376 0.715711 0.649917 O\n0.682467 0.053741 0.930103 O\n0.946259 0.317533 0.569897 O\n0.317533 0.946259 0.069897 O\n0.053741 0.682467 0.430103 O\n0.446170 0.816531 0.957699 O\n0.183469 0.553830 0.542301 O\n0.553830 0.183469 0.042301 O\n0.816531 0.446170 0.457699 O\n0.747461 0.749284 0.173590 O\n0.250716 0.252539 0.326410 O\n0.252539 0.250716 0.826410 O\n0.749284 0.747461 0.673590 O\n0.482546 0.786213 0.174450 O\n0.213787 0.517454 0.325550 O\n0.517454 0.213787 0.825550 O\n0.786213 0.482546 0.674450 O\n0.712867 0.788281 0.909386 O\n0.211719 0.287133 0.590614 O\n0.287133 0.211719 0.090614 O\n0.788281 0.712867 0.409386 O\n",
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"elements": [
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"formula_full": "Co2 Mo16 H72 C16 N4 O64",
"formula_reduced": "CoMo8H36C8(NO16)2",
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"energy": -1120.78498769,
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{
"id": "mp-1182727",
"created_at": "2022-09-04T14:41:16.298805Z",
"structure_string": "Co2 Mo12 O68\n1.0\n11.164776 0.000000 0.000000\n0.000000 11.813674 0.000000\n0.000000 1.864377 11.974587\nCo Mo O\n2 12 68\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250047 0.333365 0.440373 Mo\n0.750047 0.666635 0.059627 Mo\n0.749953 0.666635 0.559627 Mo\n0.249953 0.333365 0.940373 Mo\n0.519600 0.197329 0.542482 Mo\n0.019600 0.802671 0.957518 Mo\n0.480400 0.802671 0.457518 Mo\n0.980400 0.197329 0.042482 Mo\n0.768696 0.353700 0.614108 Mo\n0.268696 0.646300 0.885892 Mo\n0.231304 0.646300 0.385892 Mo\n0.731304 0.353700 0.114108 Mo\n0.385931 0.402146 0.542635 O\n0.885931 0.597854 0.957365 O\n0.614069 0.597854 0.457365 O\n0.114069 0.402146 0.042635 O\n0.606444 0.377855 0.506950 O\n0.106444 0.622145 0.993050 O\n0.393556 0.622145 0.493050 O\n0.893556 0.377855 0.006950 O\n0.581601 0.503403 0.718727 O\n0.081601 0.496597 0.781273 O\n0.418399 0.496597 0.281273 O\n0.918399 0.503403 0.218727 O\n0.400783 0.250150 0.429272 O\n0.900783 0.749850 0.070728 O\n0.599217 0.749850 0.570728 O\n0.099217 0.250150 0.929272 O\n0.624985 0.254582 0.655941 O\n0.124985 0.745418 0.844059 O\n0.375015 0.745418 0.344059 O\n0.875015 0.254582 0.155941 O\n0.801772 0.510603 0.547794 O\n0.301772 0.489397 0.952206 O\n0.198228 0.489397 0.452206 O\n0.698228 0.510603 0.047794 O\n0.160314 0.242162 0.529121 O\n0.660314 0.757838 0.970879 O\n0.839686 0.757838 0.470879 O\n0.339686 0.242162 0.029121 O\n0.199276 0.327327 0.306389 O\n0.699276 0.672673 0.193611 O\n0.800724 0.672673 0.693611 O\n0.300724 0.327327 0.806389 O\n0.436167 0.109765 0.640516 O\n0.936167 0.890235 0.859484 O\n0.563833 0.890235 0.359484 O\n0.063833 0.109765 0.140516 O\n0.611320 0.109147 0.480054 O\n0.111320 0.890853 0.019946 O\n0.388680 0.890853 0.519946 O\n0.888680 0.109147 0.980054 O\n0.868779 0.269484 0.556059 O\n0.368779 0.730516 0.943941 O\n0.131221 0.730516 0.443941 O\n0.631221 0.269484 0.056059 O\n0.814093 0.355679 0.750323 O\n0.314093 0.644321 0.749677 O\n0.185907 0.644321 0.249677 O\n0.685907 0.355679 0.250323 O\n0.486652 0.108153 0.895448 O\n0.986652 0.891847 0.604552 O\n0.513348 0.891847 0.104552 O\n0.013348 0.108153 0.395448 O\n0.459901 0.508718 0.186491 O\n0.959901 0.491282 0.313509 O\n0.540099 0.491282 0.813509 O\n0.040099 0.508718 0.686491 O\n0.079388 0.099042 0.741104 O\n0.579388 0.900958 0.758896 O\n0.920612 0.900958 0.258896 O\n0.420612 0.099042 0.241104 O\n0.159615 0.033337 0.727272 O\n0.659615 0.966663 0.772728 O\n0.840385 0.966663 0.272728 O\n0.340385 0.033337 0.227272 O\n0.406275 0.039810 0.891045 O\n0.906275 0.960190 0.608955 O\n0.593725 0.960190 0.108955 O\n0.093725 0.039810 0.391045 O\n",
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{
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"structure_string": "Co2 Ir1 N10 Cl10\n1.0\n4.064107 6.211939 0.000000\n-4.064107 6.211939 0.000000\n0.000000 3.670323 10.829072\nCo Ir N Cl\n2 1 10 10\ndirect\n0.622883 0.622883 0.651734 Co\n0.377117 0.377117 0.348266 Co\n0.000000 0.000000 0.000000 Ir\n0.495342 0.495342 0.743994 N\n0.504658 0.504658 0.256006 N\n0.668005 0.806076 0.775419 N\n0.806076 0.668005 0.775419 N\n0.331995 0.193924 0.224581 N\n0.193924 0.331995 0.224581 N\n0.502652 0.789704 0.528008 N\n0.789704 0.502652 0.528008 N\n0.497348 0.210296 0.471992 N\n0.210296 0.497348 0.471992 N\n0.042981 0.042981 0.786814 Cl\n0.957019 0.957019 0.213186 Cl\n0.919653 0.919653 0.501311 Cl\n0.080347 0.080347 0.498689 Cl\n0.191494 0.191494 0.973515 Cl\n0.808506 0.808506 0.026485 Cl\n0.287106 0.712894 0.000000 Cl\n0.712894 0.287106 0.000000 Cl\n0.338388 0.338388 0.589045 Cl\n0.661612 0.661612 0.410955 Cl\n",
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{
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"structure_string": "Co2 I4 O20\n1.0\n0.000000 -6.322169 0.000000\n-7.570489 0.000000 1.207431\n-0.154564 0.000000 -8.142716\nCo I O\n2 4 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.307703 0.659026 0.961151 I\n0.692297 0.340974 0.038849 I\n0.807703 0.340974 0.538849 I\n0.192297 0.659026 0.461151 I\n0.584371 0.921171 0.683605 O\n0.415629 0.078829 0.316395 O\n0.084371 0.078829 0.816395 O\n0.915629 0.921171 0.183605 O\n0.880668 0.350852 0.758387 O\n0.119332 0.649148 0.241613 O\n0.380668 0.649148 0.741613 O\n0.619332 0.350852 0.258387 O\n0.911687 0.787245 0.918632 O\n0.088313 0.212755 0.081368 O\n0.411687 0.212755 0.581368 O\n0.588313 0.787245 0.418632 O\n0.219161 0.906611 0.517229 O\n0.780839 0.093389 0.482771 O\n0.719161 0.093389 0.982771 O\n0.280839 0.906611 0.017229 O\n0.932301 0.666544 0.560428 O\n0.067699 0.333456 0.439572 O\n0.432301 0.333456 0.939572 O\n0.567699 0.666544 0.060428 O\n",
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{
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"id": "mp-654887",
"created_at": "2022-09-04T14:40:12.579664Z",
"structure_string": "Co2 H64 C16 S8 N4 O20\n1.0\n11.487105 0.000000 0.000000\n0.000000 10.530479 0.000000\n0.000000 6.881669 10.472611\nCo H C S N O\n2 64 16 8 4 20\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.996540 0.170422 0.474398 H\n0.419594 0.605317 0.366674 H\n0.827222 0.745146 0.419770 H\n0.886754 0.357147 0.484735 H\n0.386754 0.642853 0.015265 H\n0.021335 0.192791 0.323364 H\n0.084164 0.986537 0.822072 H\n0.496989 0.584658 0.726213 H\n0.879745 0.135038 0.398878 H\n0.003011 0.584658 0.226213 H\n0.824020 0.518151 0.342380 H\n0.324020 0.481849 0.157620 H\n0.912103 0.560758 0.772760 H\n0.610365 0.801824 0.363310 H\n0.569721 0.565498 0.128267 H\n0.736675 0.329514 0.914011 H\n0.672778 0.745146 0.919770 H\n0.791886 0.982998 0.837301 H\n0.120255 0.864962 0.601122 H\n0.379745 0.864962 0.101122 H\n0.664355 0.532098 0.641729 H\n0.919594 0.394683 0.133326 H\n0.478665 0.192791 0.823364 H\n0.503011 0.415342 0.273787 H\n0.496540 0.829578 0.025602 H\n0.763325 0.329514 0.414011 H\n0.503460 0.170422 0.974398 H\n0.584164 0.013463 0.677928 H\n0.113246 0.642853 0.515265 H\n0.080406 0.605317 0.866674 H\n0.003460 0.829578 0.525602 H\n0.978665 0.807209 0.676636 H\n0.087897 0.439242 0.227240 H\n0.283976 0.662088 0.282292 H\n0.930279 0.565498 0.628267 H\n0.783976 0.337912 0.217708 H\n0.675980 0.518151 0.842380 H\n0.335645 0.467902 0.358271 H\n0.164355 0.467902 0.858271 H\n0.889635 0.801824 0.863310 H\n0.835645 0.532098 0.141729 H\n0.915836 0.013463 0.177928 H\n0.580406 0.394683 0.633326 H\n0.263325 0.670486 0.085989 H\n0.327222 0.254854 0.080230 H\n0.708114 0.982998 0.337301 H\n0.110365 0.198176 0.136690 H\n0.430279 0.434502 0.871733 H\n0.521335 0.807209 0.176636 H\n0.716024 0.337912 0.717708 H\n0.587897 0.560758 0.272760 H\n0.620255 0.135038 0.898878 H\n0.208114 0.017002 0.162699 H\n0.613246 0.357147 0.984735 H\n0.415836 0.986537 0.322072 H\n0.216024 0.662088 0.782292 H\n0.172778 0.254854 0.580230 H\n0.069721 0.434502 0.371733 H\n0.236675 0.670486 0.585989 H\n0.175980 0.481849 0.657620 H\n0.389635 0.198176 0.636690 H\n0.291886 0.017002 0.662699 H\n0.412103 0.439242 0.727240 H\n0.996989 0.415342 0.773787 H\n0.842671 0.396084 0.394311 C\n0.042638 0.796479 0.617084 C\n0.360034 0.588147 0.307517 C\n0.957362 0.203521 0.382916 C\n0.657329 0.396084 0.894311 C\n0.639966 0.411853 0.692483 C\n0.542638 0.203521 0.882916 C\n0.139966 0.588147 0.807517 C\n0.457362 0.796479 0.117084 C\n0.157329 0.603916 0.605689 C\n0.342671 0.603916 0.105689 C\n0.028884 0.464521 0.281866 C\n0.860034 0.411853 0.192483 C\n0.971116 0.535479 0.718134 C\n0.528884 0.535479 0.218134 C\n0.471116 0.464521 0.781866 C\n0.181241 0.076789 0.765492 S\n0.868334 0.827879 0.067642 S\n0.368334 0.172121 0.432358 S\n0.631666 0.827879 0.567642 S\n0.681241 0.923211 0.734508 S\n0.818759 0.923211 0.234508 S\n0.131666 0.172121 0.932358 S\n0.318759 0.076789 0.265492 S\n0.422038 0.631790 0.186334 N\n0.077962 0.631790 0.686334 N\n0.922038 0.368210 0.313666 N\n0.577962 0.368210 0.813666 N\n0.819687 0.750069 0.862863 O\n0.279054 0.914367 0.486764 O\n0.319687 0.249931 0.637137 O\n0.737198 0.044276 0.765076 O\n0.605846 0.811155 0.866906 O\n0.180313 0.249931 0.137137 O\n0.885773 0.143240 0.960179 O\n0.614227 0.143240 0.460179 O\n0.262802 0.955724 0.234924 O\n0.394154 0.188845 0.133094 O\n0.762802 0.044276 0.265076 O\n0.237198 0.955724 0.734924 O\n0.105846 0.188845 0.633094 O\n0.779054 0.085633 0.013236 O\n0.114227 0.856760 0.039821 O\n0.220946 0.914367 0.986764 O\n0.720946 0.085633 0.513236 O\n0.385773 0.856760 0.539821 O\n0.894154 0.811155 0.366906 O\n0.680313 0.750069 0.362863 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.3200780704191102,
"density_atomic": 0.08998935974863544,
"volume": 1266.816436059027,
"volume_molar": 6.692058679850001,
"formula_full": "Co2 H64 C16 S8 N4 O20",
"formula_reduced": "CoH32C8S4(NO5)2",
"formula_anonymous": "AB2C4D8E10F32",
"energy": -584.36254563,
"energy_per_atom": -5.125987242368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.90254563,
"band_gap": 0.5223000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9909389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.411000Z",
"spacegroup": 14
}
]
}