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{
"id": "mp-707294",
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"structure_string": "Zn4 P8 H60 C20 N4 O36\n1.0\n10.461894 0.000000 0.000000\n0.000000 10.659129 0.000000\n0.000000 0.000000 11.909916\nZn P H C N O\n4 8 60 20 4 36\ndirect\n0.447199 0.705627 0.377656 Zn\n0.052801 0.294373 0.877656 Zn\n0.947199 0.794373 0.622344 Zn\n0.552801 0.205627 0.122344 Zn\n0.690142 0.655837 0.542581 P\n0.809858 0.344163 0.042581 P\n0.190142 0.844163 0.457419 P\n0.309858 0.155837 0.957419 P\n0.486594 0.933580 0.201628 P\n0.013406 0.066420 0.701628 P\n0.986594 0.566420 0.798372 P\n0.513406 0.433580 0.298372 P\n0.717459 0.547792 0.382655 H\n0.782541 0.452208 0.882655 H\n0.217459 0.952208 0.617345 H\n0.282541 0.047792 0.117345 H\n0.464655 0.813928 0.045491 H\n0.035345 0.186072 0.545491 H\n0.964655 0.686072 0.954509 H\n0.535345 0.313928 0.454509 H\n0.753223 0.545661 0.693480 H\n0.746777 0.454339 0.193480 H\n0.253223 0.954339 0.306520 H\n0.246777 0.045661 0.806520 H\n0.731671 0.971438 0.688973 H\n0.768329 0.028562 0.188973 H\n0.231671 0.528562 0.311027 H\n0.268329 0.471439 0.811027 H\n0.469747 0.043763 0.485659 H\n0.030253 0.956237 0.985659 H\n0.969747 0.456237 0.514341 H\n0.530253 0.543763 0.014341 H\n0.638554 0.021071 0.493164 H\n0.861446 0.978929 0.993164 H\n0.138554 0.478929 0.506836 H\n0.361446 0.521071 0.006836 H\n0.530756 0.880444 0.626972 H\n0.969244 0.119556 0.126972 H\n0.030756 0.619556 0.373028 H\n0.469244 0.380444 0.873028 H\n0.449526 0.010656 0.691079 H\n0.050474 0.989344 0.191079 H\n0.949526 0.489344 0.308921 H\n0.550474 0.510656 0.808921 H\n0.574591 0.172140 0.790780 H\n0.925409 0.827860 0.290780 H\n0.074591 0.327860 0.209220 H\n0.425409 0.672140 0.709220 H\n0.745869 0.156920 0.796762 H\n0.754131 0.843080 0.296762 H\n0.245869 0.343080 0.203238 H\n0.254131 0.656920 0.703238 H\n0.764190 0.178921 0.591403 H\n0.735810 0.821079 0.091403 H\n0.264190 0.321079 0.408597 H\n0.235810 0.678921 0.908597 H\n0.681321 0.311153 0.647046 H\n0.818679 0.688847 0.147046 H\n0.181321 0.188847 0.352954 H\n0.318679 0.811153 0.852954 H\n0.625529 0.832476 0.812657 H\n0.874471 0.167524 0.312657 H\n0.125529 0.667524 0.187343 H\n0.374471 0.332476 0.687343 H\n0.713361 0.952417 0.883921 H\n0.786639 0.047583 0.383921 H\n0.213361 0.547583 0.116079 H\n0.286639 0.452417 0.616079 H\n0.542666 0.964873 0.872584 H\n0.957334 0.035127 0.372584 H\n0.042666 0.535127 0.127416 H\n0.457334 0.464873 0.627416 H\n0.553905 0.056076 0.538876 C\n0.946095 0.943924 0.038876 C\n0.053905 0.443924 0.461124 C\n0.446095 0.556076 0.961124 C\n0.535843 0.981004 0.645985 C\n0.964157 0.018996 0.145985 C\n0.035843 0.518996 0.354015 C\n0.464157 0.481004 0.854015 C\n0.660515 0.142442 0.744865 C\n0.839485 0.857558 0.244865 C\n0.160515 0.357558 0.255135 C\n0.339485 0.642442 0.755135 C\n0.675404 0.209702 0.633296 C\n0.824596 0.790298 0.133296 C\n0.175404 0.290298 0.366704 C\n0.324596 0.709702 0.866704 C\n0.630268 0.932806 0.831404 C\n0.869732 0.067194 0.331404 C\n0.130268 0.567194 0.168596 C\n0.369732 0.432806 0.668596 C\n0.646351 0.003399 0.724340 N\n0.853649 0.996601 0.224340 N\n0.146351 0.496601 0.275660 N\n0.353649 0.503399 0.775660 N\n0.575038 0.049060 0.208501 O\n0.924962 0.950940 0.708501 O\n0.075038 0.450940 0.791499 O\n0.424962 0.549060 0.291499 O\n0.525530 0.841579 0.293952 O\n0.974470 0.158421 0.793952 O\n0.025530 0.658421 0.706048 O\n0.474470 0.341579 0.206048 O\n0.765709 0.608928 0.435626 O\n0.734291 0.391072 0.935626 O\n0.265709 0.891072 0.564374 O\n0.234291 0.108928 0.064374 O\n0.550850 0.686172 0.514396 O\n0.949150 0.313828 0.014396 O\n0.050850 0.813828 0.485604 O\n0.449150 0.186172 0.985604 O\n0.763415 0.766261 0.592141 O\n0.736585 0.233739 0.092141 O\n0.263415 0.733739 0.407859 O\n0.236585 0.266261 0.907859 O\n0.342461 0.963575 0.203214 O\n0.157539 0.036425 0.703214 O\n0.842461 0.536425 0.796786 O\n0.657539 0.463575 0.296786 O\n0.521504 0.876899 0.079872 O\n0.978496 0.123101 0.579872 O\n0.021504 0.623101 0.920128 O\n0.478496 0.376899 0.420128 O\n0.684999 0.544125 0.630952 O\n0.815001 0.455875 0.130952 O\n0.184999 0.955875 0.369048 O\n0.315001 0.044125 0.869048 O\n0.566991 0.188196 0.560973 O\n0.933009 0.811804 0.060973 O\n0.066991 0.311804 0.439027 O\n0.433009 0.688196 0.939027 O\n",
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"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8030604033306499,
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"volume": 1328.1304445352532,
"volume_molar": 6.059233700479294,
"formula_full": "Zn4 P8 H60 C20 N4 O36",
"formula_reduced": "ZnP2H15C5NO9",
"formula_anonymous": "ABC2D5E9F15",
"energy": -790.58060477,
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"updated_at": "2021-11-28T01:36:29.706000Z",
"spacegroup": 19
},
{
"id": "mp-766269",
"created_at": "2022-09-04T14:43:18.027242Z",
"structure_string": "Zn4 P4 H20 C8 N16 O12\n1.0\n5.366010 7.384900 0.000000\n-5.366010 7.384900 0.000000\n0.000000 4.399044 9.580910\nZn P H C N O\n4 4 20 8 16 12\ndirect\n0.442640 0.721622 0.044565 Zn\n0.278378 0.557360 0.455435 Zn\n0.721622 0.442640 0.544565 Zn\n0.557360 0.278378 0.955435 Zn\n0.609021 0.666953 0.278752 P\n0.666953 0.609021 0.778752 P\n0.333047 0.390979 0.221248 P\n0.390979 0.333047 0.721248 P\n0.915129 0.857494 0.095206 H\n0.660192 0.807658 0.252072 H\n0.857494 0.915129 0.595206 H\n0.295530 0.912102 0.396600 H\n0.874328 0.385982 0.205797 H\n0.807658 0.660192 0.752072 H\n0.799009 0.428974 0.062749 H\n0.912102 0.295530 0.896600 H\n0.385982 0.874328 0.705797 H\n0.571026 0.200991 0.437251 H\n0.428974 0.799009 0.562749 H\n0.614018 0.125672 0.294203 H\n0.087898 0.704470 0.103400 H\n0.200991 0.571026 0.937251 H\n0.192342 0.339808 0.247928 H\n0.125672 0.614018 0.794203 H\n0.704470 0.087898 0.603400 H\n0.142506 0.084871 0.404794 H\n0.339808 0.192342 0.747928 H\n0.084871 0.142506 0.904794 H\n0.962795 0.795054 0.397318 C\n0.795054 0.962795 0.897318 C\n0.993821 0.245148 0.068818 C\n0.754852 0.006179 0.431182 C\n0.245148 0.993821 0.568818 C\n0.006179 0.754852 0.931182 C\n0.204946 0.037205 0.102682 C\n0.037205 0.204946 0.602682 C\n0.846620 0.900732 0.355695 N\n0.900732 0.846620 0.855695 N\n0.224007 0.996343 0.448110 N\n0.881243 0.360835 0.116658 N\n0.304906 0.927613 0.070825 N\n0.996343 0.224007 0.948110 N\n0.072387 0.695094 0.429175 N\n0.360835 0.881243 0.616658 N\n0.639165 0.118757 0.383342 N\n0.927613 0.304906 0.570825 N\n0.003657 0.775993 0.051890 N\n0.695094 0.072387 0.929175 N\n0.118757 0.639165 0.883342 N\n0.775993 0.003657 0.551890 N\n0.099268 0.153380 0.144305 N\n0.153380 0.099268 0.644305 N\n0.730473 0.528561 0.345337 O\n0.439073 0.695017 0.377651 O\n0.614783 0.648103 0.137546 O\n0.528561 0.730473 0.845337 O\n0.695017 0.439073 0.877651 O\n0.648103 0.614783 0.637546 O\n0.351897 0.385217 0.362454 O\n0.304983 0.560927 0.122349 O\n0.471439 0.269527 0.154663 O\n0.385217 0.351897 0.862454 O\n0.560927 0.304983 0.622349 O\n0.269527 0.471439 0.654663 O\n",
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"formula_full": "Zn4 P4 H20 C8 N16 O12",
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"updated_at": "2021-11-28T01:36:07.529000Z",
"spacegroup": 15
},
{
"id": "mp-540575",
"created_at": "2022-09-04T14:39:58.974030Z",
"structure_string": "Zn2 Hg4 H28 C8 N12 O26\n1.0\n3.309833 8.991152 0.000000\n-3.309833 8.991152 0.000000\n0.000000 1.451201 16.441166\nZn Hg H C N O\n2 4 28 8 12 26\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.792704 0.521486 0.085867 Hg\n0.478514 0.207296 0.414133 Hg\n0.207296 0.478514 0.914133 Hg\n0.521486 0.792704 0.585867 Hg\n0.199668 0.888256 0.252101 H\n0.111744 0.800332 0.247899 H\n0.800332 0.111744 0.747899 H\n0.888256 0.199668 0.752101 H\n0.183799 0.648540 0.092607 H\n0.351460 0.816201 0.407393 H\n0.816201 0.351460 0.907393 H\n0.648540 0.183799 0.592607 H\n0.934873 0.795908 0.086826 H\n0.204092 0.065127 0.413174 H\n0.065127 0.204092 0.913174 H\n0.795908 0.934873 0.586826 H\n0.933633 0.086885 0.161921 H\n0.913115 0.066367 0.338079 H\n0.066367 0.913115 0.838079 H\n0.086885 0.933633 0.661921 H\n0.702488 0.258965 0.123166 H\n0.741035 0.297512 0.376834 H\n0.297512 0.741035 0.876834 H\n0.258965 0.702488 0.623166 H\n0.579280 0.985957 0.129206 H\n0.014043 0.420720 0.370794 H\n0.420720 0.014043 0.870794 H\n0.985957 0.579280 0.629206 H\n0.751060 0.832801 0.196105 H\n0.167199 0.248940 0.303895 H\n0.248940 0.167199 0.803895 H\n0.832801 0.751060 0.696105 H\n0.480467 0.724844 0.054640 C\n0.275156 0.519533 0.445360 C\n0.519533 0.275156 0.945360 C\n0.724844 0.480467 0.554640 C\n0.110442 0.324282 0.103787 C\n0.675718 0.889558 0.396213 C\n0.889558 0.675718 0.896213 C\n0.324282 0.110442 0.603787 C\n0.306197 0.833394 0.035896 N\n0.166606 0.693803 0.464104 N\n0.693803 0.166606 0.964104 N\n0.833394 0.306197 0.535896 N\n0.290549 0.212626 0.114285 N\n0.787374 0.709451 0.385715 N\n0.709451 0.787374 0.885715 N\n0.212626 0.290549 0.614285 N\n0.593111 0.609020 0.282860 N\n0.390980 0.406889 0.217140 N\n0.406889 0.390980 0.717140 N\n0.609020 0.593111 0.782860 N\n0.065403 0.934597 0.250000 O\n0.934597 0.065403 0.750000 O\n0.940979 0.250310 0.943913 O\n0.749690 0.059021 0.556087 O\n0.059021 0.749690 0.056087 O\n0.250310 0.940979 0.443913 O\n0.853628 0.175947 0.111300 O\n0.824053 0.146372 0.388700 O\n0.146372 0.824053 0.888700 O\n0.175947 0.853628 0.611300 O\n0.734842 0.847619 0.137451 O\n0.152381 0.265158 0.362549 O\n0.265158 0.152381 0.862549 O\n0.847619 0.734842 0.637451 O\n0.553234 0.575269 0.353136 O\n0.424731 0.446766 0.146864 O\n0.446766 0.424731 0.646864 O\n0.575269 0.553234 0.853136 O\n0.447546 0.793862 0.248688 O\n0.206138 0.552454 0.251312 O\n0.552454 0.206138 0.751312 O\n0.793862 0.447546 0.748688 O\n0.775590 0.457389 0.249091 O\n0.542611 0.224410 0.250909 O\n0.224410 0.542611 0.750909 O\n0.457389 0.775590 0.749091 O\n",
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"elements": [
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"volume": 978.5522758110596,
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"formula_full": "Zn2 Hg4 H28 C8 N12 O26",
"formula_reduced": "ZnHg2H14C4N6O13",
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"energy": -466.61533805,
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"updated_at": "2021-11-28T01:34:44.436000Z",
"spacegroup": 15
},
{
"id": "mp-1201403",
"created_at": "2022-09-04T14:41:53.935627Z",
"structure_string": "Zn2 H26 Ru2 N10 Cl8 O4\n1.0\n8.131494 0.000000 0.000000\n-4.065747 8.247821 0.000000\n0.000000 0.000000 9.640912\nZn H Ru N Cl O\n2 26 2 10 8 4\ndirect\n0.889024 0.778047 0.920290 Zn\n0.110976 0.221953 0.420290 Zn\n0.466158 0.932316 0.906349 H\n0.533842 0.067684 0.406349 H\n0.865577 0.165807 0.673015 H\n0.300230 0.165807 0.673015 H\n0.134423 0.834193 0.173015 H\n0.699770 0.834193 0.173015 H\n0.739889 0.002280 0.764377 H\n0.262391 0.002280 0.764377 H\n0.260111 0.997720 0.264377 H\n0.737609 0.997720 0.264377 H\n0.660490 0.033233 0.614495 H\n0.372743 0.033233 0.614495 H\n0.339510 0.966767 0.114495 H\n0.627257 0.966767 0.114495 H\n0.949901 0.429231 0.897752 H\n0.479330 0.429231 0.897752 H\n0.050099 0.570769 0.397752 H\n0.520670 0.570769 0.397752 H\n0.827231 0.351275 0.037874 H\n0.524045 0.351275 0.037874 H\n0.172769 0.648725 0.537874 H\n0.475955 0.648725 0.537874 H\n0.907705 0.242637 0.949666 H\n0.334932 0.242637 0.949666 H\n0.092295 0.757363 0.449666 H\n0.665068 0.757363 0.449666 H\n0.609536 0.219071 0.812045 Ru\n0.390464 0.780929 0.312045 Ru\n0.686886 0.373771 0.686323 N\n0.313114 0.626229 0.186323 N\n0.732670 0.090484 0.702486 N\n0.357814 0.090484 0.702486 N\n0.267330 0.909516 0.202486 N\n0.642186 0.909516 0.202486 N\n0.851461 0.323108 0.939315 N\n0.471647 0.323108 0.939315 N\n0.148539 0.676892 0.439315 N\n0.528353 0.676892 0.439315 N\n0.612496 0.707892 0.817175 Cl\n0.095396 0.707892 0.817175 Cl\n0.387504 0.292108 0.317175 Cl\n0.904604 0.292108 0.317175 Cl\n0.026878 0.053755 0.960795 Cl\n0.973122 0.946245 0.460795 Cl\n0.825391 0.650782 0.134273 Cl\n0.174609 0.349218 0.634273 Cl\n0.732534 0.465069 0.593684 O\n0.267466 0.534931 0.093684 O\n0.519639 0.039279 0.950452 O\n0.480361 0.960721 0.450452 O\n",
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"volume": 646.5880764364542,
"volume_molar": 7.488162326996091,
"formula_full": "Zn2 H26 Ru2 N10 Cl8 O4",
"formula_reduced": "ZnH13RuN5(Cl2O)2",
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"energy": -271.1235197,
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"spacegroup": 36
},
{
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{
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H\n0.134819 0.673028 0.627321 H\n0.692233 0.920314 0.641671 H\n0.692233 0.579686 0.858329 H\n0.807767 0.079686 0.141671 H\n0.807767 0.420314 0.358329 H\n0.307767 0.079686 0.358329 H\n0.307767 0.420314 0.141671 H\n0.192233 0.920314 0.858329 H\n0.192233 0.579686 0.641671 H\n0.424632 0.364031 0.708606 H\n0.424632 0.135969 0.791394 H\n0.075368 0.635969 0.208606 H\n0.075368 0.864031 0.291394 H\n0.575368 0.635969 0.291394 H\n0.575368 0.864031 0.208606 H\n0.924632 0.364031 0.791394 H\n0.924632 0.135969 0.708606 H\n0.449029 0.395208 0.742251 H\n0.449029 0.104792 0.757749 H\n0.050971 0.604792 0.242252 H\n0.050971 0.895208 0.257748 H\n0.550971 0.604792 0.257748 H\n0.550971 0.895208 0.242252 H\n0.949029 0.395208 0.757749 H\n0.949029 0.104792 0.742251 H\n0.296571 0.629832 0.902359 H\n0.296571 0.870168 0.597641 H\n0.203429 0.370168 0.402359 H\n0.203429 0.129832 0.097641 H\n0.703429 0.370168 0.097641 H\n0.703429 0.129832 0.402359 H\n0.796571 0.629832 0.597641 H\n0.796571 0.870168 0.902359 H\n0.306761 0.513368 0.759429 H\n0.306761 0.986632 0.740571 H\n0.193239 0.486632 0.259429 H\n0.193239 0.013368 0.240571 H\n0.693239 0.486632 0.240571 H\n0.693239 0.013368 0.259429 H\n0.806761 0.513368 0.740571 H\n0.806761 0.986632 0.759429 H\n0.374818 0.598022 0.839312 C\n0.374818 0.901978 0.660688 C\n0.125182 0.401978 0.339312 C\n0.125182 0.098022 0.160688 C\n0.625182 0.401978 0.160688 C\n0.625182 0.098022 0.339312 C\n0.874818 0.598022 0.660688 C\n0.874818 0.901978 0.839312 C\n0.626552 0.985663 0.759506 C\n0.626552 0.514337 0.740494 C\n0.873448 0.014337 0.259506 C\n0.873448 0.485663 0.240494 C\n0.373448 0.014337 0.240494 C\n0.373448 0.485663 0.259506 C\n0.126552 0.985663 0.740494 C\n0.126552 0.514337 0.759506 C\n0.417449 0.677156 0.945127 S\n0.417449 0.822844 0.554873 S\n0.082551 0.322844 0.445127 S\n0.082551 0.177156 0.054873 S\n0.582551 0.322844 0.054873 S\n0.582551 0.177156 0.445127 S\n0.917449 0.677156 0.554873 S\n0.917449 0.822844 0.945127 S\n0.552541 0.828163 0.847395 S\n0.552541 0.671837 0.652605 S\n0.947459 0.171837 0.347395 S\n0.947459 0.328163 0.152605 S\n0.447459 0.171837 0.152605 S\n0.447459 0.328163 0.347395 S\n0.052541 0.828163 0.652605 S\n0.052541 0.671837 0.847395 S\n0.651451 0.095533 0.797141 N\n0.651451 0.404467 0.702859 N\n0.848549 0.904467 0.297141 N\n0.848549 0.595533 0.202859 N\n0.348549 0.904467 0.202859 N\n0.348549 0.595533 0.297141 N\n0.151451 0.095533 0.702859 N\n0.151451 0.404467 0.797141 N\n0.654087 0.901074 0.676927 N\n0.654087 0.598926 0.823073 N\n0.845913 0.098926 0.176927 N\n0.845913 0.401074 0.323073 N\n0.345913 0.098926 0.323073 N\n0.345913 0.401074 0.176927 N\n0.154087 0.901074 0.823073 N\n0.154087 0.598926 0.676927 N\n0.574886 0.531024 0.698824 N\n0.574886 0.968976 0.801176 N\n0.925114 0.468976 0.198824 N\n0.925114 0.031024 0.301176 N\n0.425114 0.468976 0.301176 N\n0.425114 0.031024 0.198824 N\n0.074886 0.531024 0.801176 N\n0.074886 0.968976 0.698824 N\n0.323682 0.578090 0.834348 N\n0.323682 0.921910 0.665652 N\n0.176318 0.421910 0.334348 N\n0.176318 0.078090 0.165652 N\n0.676318 0.421910 0.165652 N\n0.676318 0.078090 0.334348 N\n0.823682 0.578090 0.665652 N\n0.823682 0.921910 0.834348 N\n0.780401 0.332946 0.930245 N\n0.780401 0.167054 0.569755 N\n0.719599 0.667054 0.430245 N\n0.719599 0.832946 0.069755 N\n0.219599 0.667054 0.069755 N\n0.219599 0.832946 0.430245 N\n0.280401 0.332946 0.569755 N\n0.280401 0.167054 0.930245 N\n0.760244 0.418054 0.843193 O\n0.760244 0.081946 0.656807 O\n0.739756 0.581946 0.343193 O\n0.739756 0.918054 0.156807 O\n0.239756 0.581946 0.156807 O\n0.239756 0.918054 0.343193 O\n0.260244 0.418054 0.656807 O\n0.260244 0.081946 0.843193 O\n0.829845 0.311173 0.931055 O\n0.829845 0.188827 0.568945 O\n0.670155 0.688827 0.431055 O\n0.670155 0.811173 0.068945 O\n0.170155 0.688827 0.068945 O\n0.170155 0.811173 0.431055 O\n0.329845 0.311173 0.568945 O\n0.329845 0.188827 0.931055 O\n0.748128 0.272091 0.014947 O\n0.748128 0.227909 0.485053 O\n0.751872 0.727909 0.514947 O\n0.751872 0.772091 0.985053 O\n0.251872 0.727909 0.985053 O\n0.251872 0.772091 0.514947 O\n0.248128 0.272091 0.485053 O\n0.248128 0.227909 0.014947 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.39299675182027,
"density_atomic": 0.06963761155323397,
"volume": 2355.049180206753,
"volume_molar": 8.647827841419312,
"formula_full": "Zn4 H64 C16 S16 N40 O24",
"formula_reduced": "ZnH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -936.97206934,
"energy_per_atom": -5.7132443252439025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -906.04406934,
"band_gap": 1.2933,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.400000Z",
"spacegroup": 56
}
]
}