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{
"id": "mp-23967",
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"structure_string": "Co4 H8 Se4 O20\n1.0\n3.960340 4.993002 -3.168857\n-6.397437 5.074306 0.000000\n0.048099 0.060641 7.698325\nCo H Se O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.330923 0.700998 0.202268 H\n0.830923 0.200998 0.202268 H\n0.669077 0.200998 0.297732 H\n0.169077 0.700998 0.297732 H\n0.669077 0.299002 0.797732 H\n0.169077 0.799002 0.797732 H\n0.330923 0.799002 0.702268 H\n0.830923 0.299002 0.702268 H\n0.750000 0.835116 0.750000 Se\n0.250000 0.335116 0.750000 Se\n0.250000 0.164884 0.250000 Se\n0.750000 0.664884 0.250000 Se\n0.250000 0.871298 0.750000 O\n0.750000 0.371298 0.750000 O\n0.750000 0.128702 0.250000 O\n0.250000 0.628702 0.250000 O\n0.765334 0.952268 0.579213 O\n0.265334 0.452268 0.579213 O\n0.734666 0.952268 0.920787 O\n0.234666 0.452268 0.920787 O\n0.234666 0.047732 0.420787 O\n0.734666 0.547732 0.420787 O\n0.265334 0.047732 0.079213 O\n0.765334 0.547732 0.079213 O\n0.467407 0.218183 0.850068 O\n0.967407 0.718183 0.850068 O\n0.532593 0.718183 0.649932 O\n0.032593 0.218183 0.649932 O\n0.532593 0.781817 0.149932 O\n0.032593 0.281817 0.149932 O\n0.467407 0.281817 0.350068 O\n0.967407 0.781817 0.350068 O\n",
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{
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"structure_string": "Co4 H8 Se4 O16\n1.0\n0.000592 4.858436 0.000432\n-2.639237 0.000316 13.656505\n5.732450 0.000520 0.022185\nCo H Se O\n4 8 4 16\ndirect\n0.319232 0.733465 0.493991 Co\n0.680769 0.266535 0.506008 Co\n0.819224 0.766503 0.006040 Co\n0.180776 0.233497 0.993960 Co\n0.267140 0.867916 0.157267 H\n0.767322 0.632113 0.342708 H\n0.232679 0.367886 0.657290 H\n0.732860 0.132084 0.842734 H\n0.812340 0.116568 0.099657 H\n0.312251 0.383412 0.400348 H\n0.687750 0.616588 0.599651 H\n0.187662 0.883431 0.900342 H\n0.764522 0.393188 0.061898 Se\n0.735396 0.893163 0.561977 Se\n0.264603 0.106838 0.438025 Se\n0.235478 0.606812 0.938102 Se\n0.110557 0.882225 0.058984 O\n0.610722 0.617790 0.441022 O\n0.389279 0.382208 0.558981 O\n0.889443 0.117774 0.941015 O\n0.088515 0.678042 0.197593 O\n0.588472 0.821946 0.302415 O\n0.411527 0.178055 0.697588 O\n0.911485 0.321958 0.802407 O\n0.425414 0.364225 0.057779 O\n0.074535 0.864193 0.557739 O\n0.925462 0.135808 0.442260 O\n0.574587 0.635775 0.942221 O\n0.910396 0.322158 0.253936 O\n0.410455 0.177871 0.246032 O\n0.589544 0.822129 0.753968 O\n0.089605 0.677842 0.746063 O\n",
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{
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"updated_at": "2021-11-28T01:35:01.929000Z",
"spacegroup": 14
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{
"id": "mp-1196122",
"created_at": "2022-09-04T14:43:08.779429Z",
"structure_string": "Co4 H8 Pb4 N12 O32\n1.0\n3.685577 7.934441 0.000000\n-3.685577 7.934441 0.000000\n0.000000 6.706757 12.324012\nCo H Pb N O\n4 8 4 12 32\ndirect\n0.593354 0.598497 0.251663 Co\n0.401503 0.406646 0.248337 Co\n0.406646 0.401503 0.748337 Co\n0.598497 0.593354 0.751663 Co\n0.479602 0.654235 0.090052 H\n0.345765 0.520398 0.409948 H\n0.520398 0.345765 0.909948 H\n0.654235 0.479602 0.590052 H\n0.972074 0.320527 0.237540 H\n0.679473 0.027926 0.262460 H\n0.027926 0.679473 0.762460 H\n0.320527 0.972074 0.737540 H\n0.889032 0.247481 0.088155 Pb\n0.752519 0.110968 0.411845 Pb\n0.110968 0.752519 0.911845 Pb\n0.247481 0.889032 0.588155 Pb\n0.734169 0.718549 0.140566 N\n0.281451 0.265831 0.359434 N\n0.265831 0.281451 0.859434 N\n0.718549 0.734169 0.640566 N\n0.636988 0.608541 0.370914 N\n0.391459 0.363012 0.129086 N\n0.363012 0.391459 0.629086 N\n0.608541 0.636988 0.870914 N\n0.332621 0.858464 0.253795 N\n0.141536 0.667379 0.246205 N\n0.667379 0.141536 0.746205 N\n0.858464 0.332621 0.753795 N\n0.547275 0.540060 0.148572 O\n0.459940 0.452725 0.351428 O\n0.452725 0.459940 0.851428 O\n0.540060 0.547275 0.648572 O\n0.852735 0.326497 0.243389 O\n0.673503 0.147265 0.256611 O\n0.147265 0.673503 0.756611 O\n0.326497 0.852735 0.743389 O\n0.828985 0.648219 0.056639 O\n0.351781 0.171015 0.443361 O\n0.171015 0.351781 0.943361 O\n0.648219 0.828985 0.556639 O\n0.734638 0.853683 0.147613 O\n0.146317 0.265362 0.352387 O\n0.265362 0.146317 0.852387 O\n0.853683 0.734638 0.647613 O\n0.578153 0.770720 0.385244 O\n0.229280 0.421847 0.114756 O\n0.421847 0.229280 0.614756 O\n0.770720 0.578153 0.885244 O\n0.713350 0.443557 0.440211 O\n0.556443 0.286650 0.059789 O\n0.286650 0.556443 0.559789 O\n0.443557 0.713350 0.940211 O\n0.204462 0.891817 0.341897 O\n0.108183 0.795538 0.158103 O\n0.795538 0.108183 0.658103 O\n0.891817 0.204462 0.841897 O\n0.291661 0.982423 0.166015 O\n0.017577 0.708339 0.333985 O\n0.708339 0.017577 0.833985 O\n0.982423 0.291661 0.666015 O\n",
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"formula_full": "Co4 H8 Pb4 N12 O32",
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{
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"structure_string": "Co6 H12 C6 O18\n1.0\n5.175645 -5.781799 0.000000\n5.175645 5.781799 0.000000\n-1.283299 0.000000 7.653080\nCo H C O\n6 12 6 18\ndirect\n0.703859 0.068913 0.977485 Co\n0.977485 0.703859 0.068913 Co\n0.068913 0.977485 0.703859 Co\n0.296141 0.931087 0.022515 Co\n0.022515 0.296141 0.931087 Co\n0.931087 0.022515 0.296141 Co\n0.680778 0.793095 0.100850 H\n0.100850 0.680778 0.793095 H\n0.793095 0.100850 0.680778 H\n0.319222 0.206905 0.899150 H\n0.899150 0.319222 0.206905 H\n0.206905 0.899150 0.319222 H\n0.531092 0.849914 0.597414 H\n0.597414 0.531092 0.849914 H\n0.849914 0.597414 0.531092 H\n0.468908 0.150086 0.402586 H\n0.402586 0.468908 0.150086 H\n0.150086 0.402586 0.468908 H\n0.423090 0.881840 0.672530 C\n0.672530 0.423090 0.881840 C\n0.881840 0.672530 0.423090 C\n0.576910 0.118160 0.327470 C\n0.327470 0.576910 0.118160 C\n0.118160 0.327470 0.576910 C\n0.462144 0.912592 0.838736 O\n0.838736 0.462144 0.912592 O\n0.912592 0.838736 0.462144 O\n0.537856 0.087408 0.161264 O\n0.161264 0.537856 0.087408 O\n0.087408 0.161264 0.537856 O\n0.275512 0.885098 0.587728 O\n0.587728 0.275512 0.885098 O\n0.885098 0.587728 0.275512 O\n0.724488 0.114902 0.412272 O\n0.412272 0.724488 0.114902 O\n0.114902 0.412272 0.724488 O\n0.789069 0.856258 0.074072 O\n0.074072 0.789069 0.856258 O\n0.856258 0.074072 0.789069 O\n0.210931 0.143742 0.925928 O\n0.925928 0.210931 0.143742 O\n0.143742 0.925928 0.210931 O\n",
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{
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"structure_string": "Co4 H88 S8 N20 O36\n1.0\n6.891045 0.000000 0.000000\n0.000000 13.049547 0.000000\n0.000000 0.000000 21.767153\nCo H S N O\n4 88 8 20 36\ndirect\n0.342091 0.872273 0.691816 Co\n0.842091 0.627727 0.308184 Co\n0.657909 0.372273 0.808184 Co\n0.157909 0.127727 0.191816 Co\n0.073259 0.673804 0.914205 H\n0.573259 0.826196 0.085795 H\n0.926741 0.173804 0.585795 H\n0.426741 0.326196 0.414205 H\n0.346910 0.174549 0.480682 H\n0.846910 0.325451 0.519318 H\n0.653090 0.674549 0.019318 H\n0.153090 0.825451 0.980682 H\n0.966997 0.672891 0.906304 H\n0.466997 0.827109 0.093696 H\n0.033003 0.172891 0.593696 H\n0.533003 0.327109 0.406304 H\n0.697828 0.667299 0.988190 H\n0.197828 0.832701 0.011810 H\n0.302172 0.167299 0.511810 H\n0.802172 0.332701 0.488190 H\n0.569966 0.874993 0.857476 H\n0.069966 0.625007 0.142524 H\n0.430034 0.374993 0.642524 H\n0.930034 0.125007 0.357476 H\n0.810146 0.904967 0.959372 H\n0.310146 0.595033 0.040628 H\n0.189854 0.404967 0.540628 H\n0.689854 0.095033 0.459372 H\n0.005526 0.685096 0.702783 H\n0.505526 0.814904 0.297217 H\n0.994474 0.185096 0.797217 H\n0.494474 0.314904 0.202783 H\n0.365507 0.552988 0.473025 H\n0.865507 0.947012 0.526975 H\n0.634493 0.052988 0.026975 H\n0.134493 0.447012 0.973025 H\n0.989106 0.694860 0.613250 H\n0.489106 0.805140 0.386750 H\n0.010894 0.194860 0.886750 H\n0.510894 0.305140 0.113250 H\n0.708143 0.521619 0.729236 H\n0.208143 0.978381 0.270764 H\n0.291857 0.021619 0.770764 H\n0.791857 0.478381 0.229236 H\n0.610833 0.782118 0.459866 H\n0.110833 0.717882 0.540134 H\n0.389167 0.282118 0.040134 H\n0.889167 0.217882 0.959866 H\n0.283429 0.169513 0.240655 H\n0.783429 0.330487 0.759345 H\n0.716571 0.669513 0.259345 H\n0.216571 0.830487 0.740655 H\n0.704526 0.904373 0.600792 H\n0.204526 0.595627 0.399208 H\n0.295474 0.404373 0.899208 H\n0.795474 0.095627 0.100792 H\n0.622821 0.777771 0.719905 H\n0.122821 0.722229 0.280095 H\n0.377179 0.277771 0.780095 H\n0.877179 0.222229 0.219905 H\n0.753129 0.295586 0.990550 H\n0.253129 0.204414 0.009450 H\n0.246871 0.795586 0.509450 H\n0.746871 0.704414 0.490550 H\n0.867075 0.822622 0.589173 H\n0.367075 0.677378 0.410827 H\n0.132925 0.322622 0.910827 H\n0.632925 0.177378 0.089173 H\n0.165451 0.651463 0.747820 H\n0.665451 0.848537 0.252180 H\n0.834549 0.151463 0.752180 H\n0.334549 0.348537 0.247820 H\n0.848221 0.670296 0.802361 H\n0.348221 0.829704 0.197639 H\n0.151779 0.170296 0.697639 H\n0.651779 0.329704 0.302361 H\n0.458793 0.818808 0.965862 H\n0.958793 0.681192 0.034138 H\n0.541207 0.318808 0.534138 H\n0.041207 0.181192 0.465862 H\n0.502808 0.987236 0.850135 H\n0.002808 0.512764 0.149865 H\n0.497192 0.487236 0.649865 H\n0.997192 0.012764 0.350135 H\n0.758807 0.985324 0.869887 H\n0.258807 0.514676 0.130113 H\n0.241193 0.485324 0.630113 H\n0.741193 0.014676 0.369887 H\n0.962442 0.141977 0.890741 H\n0.462442 0.358023 0.109259 H\n0.037558 0.641977 0.609259 H\n0.537558 0.858023 0.390741 H\n0.416536 0.079462 0.683095 S\n0.916536 0.420538 0.316905 S\n0.583464 0.579462 0.816905 S\n0.083464 0.920538 0.183095 S\n0.397259 0.978297 0.608317 S\n0.897259 0.521703 0.391683 S\n0.602741 0.478297 0.891683 S\n0.102741 0.021703 0.108317 S\n0.007541 0.207909 0.421046 N\n0.507541 0.292091 0.578954 N\n0.992459 0.707909 0.078954 N\n0.492459 0.792091 0.921046 N\n0.684714 0.016065 0.460487 N\n0.184714 0.483935 0.539513 N\n0.315286 0.516065 0.039513 N\n0.815286 0.983935 0.960487 N\n0.290398 0.002656 0.725257 N\n0.790398 0.497344 0.274743 N\n0.709602 0.502656 0.774743 N\n0.209602 0.997344 0.225257 N\n0.485380 0.759490 0.702329 N\n0.985380 0.740510 0.297671 N\n0.514620 0.259490 0.797671 N\n0.014620 0.240510 0.202329 N\n0.370723 0.517544 0.517428 N\n0.870723 0.982456 0.482572 N\n0.629277 0.017544 0.982572 N\n0.129277 0.482456 0.017428 N\n0.279752 0.182018 0.676097 O\n0.779752 0.317982 0.323903 O\n0.720248 0.682018 0.823903 O\n0.220248 0.817982 0.176097 O\n0.603472 0.214727 0.590076 O\n0.103472 0.285273 0.409924 O\n0.396528 0.714727 0.909924 O\n0.896528 0.785273 0.090076 O\n0.547179 0.163511 0.794877 O\n0.047179 0.336489 0.205123 O\n0.452821 0.663511 0.705123 O\n0.952821 0.836489 0.294877 O\n0.846433 0.895504 0.596498 O\n0.346433 0.604496 0.403502 O\n0.153567 0.395504 0.903502 O\n0.653567 0.104496 0.096498 O\n0.126291 0.758190 0.502761 O\n0.626291 0.741810 0.497239 O\n0.873709 0.258190 0.997239 O\n0.373709 0.241810 0.002761 O\n0.018051 0.974512 0.448487 O\n0.518051 0.525488 0.551513 O\n0.981949 0.474512 0.051513 O\n0.481949 0.025488 0.948487 O\n0.026519 0.666816 0.745704 O\n0.526519 0.833184 0.254296 O\n0.973481 0.166816 0.754296 O\n0.473481 0.333184 0.245704 O\n0.589192 0.936776 0.831029 O\n0.089192 0.563224 0.168971 O\n0.410808 0.436776 0.668971 O\n0.910808 0.063224 0.331029 O\n0.855426 0.017376 0.900122 O\n0.355426 0.482624 0.099878 O\n0.144574 0.517376 0.599878 O\n0.644574 0.982624 0.400122 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Co",
"H",
"S",
"N",
"O"
],
"chemical_system": "Co-H-N-O-S",
"density": 1.2191103699283905,
"density_atomic": 0.07969708677161556,
"volume": 1957.4115732365767,
"volume_molar": 7.556287191848535,
"formula_full": "Co4 H88 S8 N20 O36",
"formula_reduced": "CoH22S2N5O9",
"formula_anonymous": "AB2C5D9E22",
"energy": -775.47600617,
"energy_per_atom": -4.971000039551282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -736.9720061700001,
"band_gap": 0.9439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.977000Z",
"spacegroup": 19
}
]
}