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{
"id": "mp-1199786",
"created_at": "2022-09-04T14:39:58.280599Z",
"structure_string": "Zn20 P16 H48 C8 N8 O64\n1.0\n7.386462 0.000000 0.000000\n0.000000 13.626138 0.000000\n0.000000 0.000000 18.340277\nZn P H C N O\n20 16 48 8 8 64\ndirect\n0.515269 0.114357 0.293093 Zn\n0.984731 0.885643 0.793093 Zn\n0.015269 0.385643 0.706907 Zn\n0.484731 0.614357 0.206907 Zn\n0.502842 0.870885 0.277375 Zn\n0.997158 0.129115 0.777375 Zn\n0.002842 0.629115 0.722625 Zn\n0.497158 0.370885 0.222625 Zn\n0.858180 0.498326 0.417194 Zn\n0.641820 0.501674 0.917194 Zn\n0.358180 0.001674 0.582806 Zn\n0.141820 0.998326 0.082806 Zn\n0.054440 0.859515 0.303177 Zn\n0.445560 0.140485 0.803177 Zn\n0.554440 0.640485 0.696823 Zn\n0.945560 0.359515 0.196823 Zn\n0.057642 0.112382 0.312320 Zn\n0.442358 0.887618 0.812320 Zn\n0.557642 0.387618 0.687680 Zn\n0.942358 0.612382 0.187680 Zn\n0.315329 0.980812 0.406306 P\n0.184671 0.019188 0.906306 P\n0.815329 0.519188 0.593694 P\n0.684671 0.480812 0.093694 P\n0.740434 0.692862 0.328220 P\n0.759566 0.307138 0.828220 P\n0.240434 0.807138 0.671780 P\n0.259566 0.192862 0.171780 P\n0.759759 0.288763 0.345685 P\n0.740241 0.711237 0.845685 P\n0.259759 0.211237 0.654315 P\n0.240241 0.788763 0.154315 P\n0.809445 0.996101 0.206419 P\n0.690555 0.003899 0.706419 P\n0.309445 0.503899 0.793581 P\n0.190555 0.496101 0.293581 P\n0.261957 0.215119 0.467509 H\n0.238043 0.784881 0.967509 H\n0.761957 0.284881 0.532491 H\n0.738043 0.715119 0.032491 H\n0.388942 0.264886 0.402193 H\n0.111058 0.735114 0.902193 H\n0.888942 0.235114 0.597807 H\n0.611058 0.764886 0.097807 H\n0.164169 0.285631 0.405197 H\n0.335831 0.714369 0.905197 H\n0.664169 0.214369 0.594803 H\n0.835831 0.785631 0.094803 H\n0.161886 0.657095 0.411903 H\n0.338114 0.342905 0.911903 H\n0.661886 0.842905 0.588097 H\n0.838114 0.157095 0.088097 H\n0.377410 0.658092 0.389650 H\n0.122590 0.341908 0.889650 H\n0.877410 0.841908 0.610350 H\n0.622590 0.158092 0.110350 H\n0.281255 0.761200 0.418866 H\n0.218745 0.238800 0.918866 H\n0.781255 0.738800 0.581134 H\n0.718745 0.261200 0.081134 H\n0.232317 0.361190 0.533425 H\n0.267683 0.638810 0.033425 H\n0.732317 0.138810 0.466575 H\n0.767683 0.861190 0.966575 H\n0.274465 0.431603 0.452813 H\n0.225535 0.568397 0.952813 H\n0.774465 0.068397 0.547187 H\n0.725535 0.931603 0.047187 H\n0.457513 0.369483 0.497650 H\n0.042487 0.630517 0.997650 H\n0.957513 0.130517 0.502350 H\n0.542487 0.869483 0.002350 H\n0.435426 0.710217 0.524101 H\n0.064574 0.289783 0.024101 H\n0.935426 0.789783 0.475899 H\n0.564574 0.210217 0.975899 H\n0.392861 0.584710 0.504584 H\n0.107139 0.415290 0.004584 H\n0.892861 0.915290 0.495416 H\n0.607139 0.084710 0.995416 H\n0.214248 0.661114 0.538030 H\n0.285752 0.338886 0.038030 H\n0.714248 0.838886 0.461970 H\n0.785752 0.161114 0.961970 H\n0.313517 0.366355 0.483707 C\n0.186483 0.633645 0.983707 C\n0.813517 0.133645 0.516293 C\n0.686483 0.866355 0.016293 C\n0.334865 0.658513 0.503453 C\n0.165135 0.341487 0.003453 C\n0.834865 0.841487 0.496547 C\n0.665135 0.158513 0.996547 C\n0.279126 0.278211 0.437159 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O\n0.411622 0.975936 0.479650 O\n0.088378 0.024064 0.979650 O\n0.762483 0.364728 0.407513 O\n0.737517 0.635272 0.907513 O\n0.262483 0.135272 0.592487 O\n0.237517 0.864728 0.092487 O\n0.094929 0.504871 0.367259 O\n0.405071 0.495129 0.867259 O\n0.594929 0.995129 0.632741 O\n0.905071 0.004871 0.132741 O\n0.927202 0.743592 0.333523 O\n0.572798 0.256408 0.833523 O\n0.427202 0.756408 0.666477 O\n0.072798 0.243592 0.166477 O\n0.261300 0.839367 0.231732 O\n0.238700 0.160633 0.731732 O\n0.761300 0.660633 0.768268 O\n0.738700 0.339367 0.268268 O\n0.207347 0.884796 0.390671 O\n0.292653 0.115204 0.890671 O\n0.707347 0.615204 0.609329 O\n0.792653 0.384796 0.109329 O\n0.953101 0.989038 0.271858 O\n0.546899 0.010962 0.771858 O\n0.453101 0.510962 0.728142 O\n0.046899 0.489038 0.228142 O\n0.194379 0.073375 0.400446 O\n0.305621 0.926625 0.900446 O\n0.694379 0.426625 0.599554 O\n0.805621 0.573375 0.099554 O\n0.273382 0.148000 0.251688 O\n0.226618 0.852000 0.751688 O\n0.773382 0.352000 0.748312 O\n0.726618 0.648000 0.248312 O\n0.939783 0.230987 0.345569 O\n0.560217 0.769013 0.845569 O\n0.439783 0.269013 0.654431 O\n0.060217 0.730987 0.154431 O\n",
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"elements": [
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"P",
"H",
"C",
"N",
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"chemical_system": "C-H-N-O-P-Zn",
"density": 2.7744852387734813,
"density_atomic": 0.08884412335766934,
"volume": 1845.9296327317854,
"volume_molar": 6.778322000832875,
"formula_full": "Zn20 P16 H48 C8 N8 O64",
"formula_reduced": "Zn5P4H12C2(NO8)2",
"formula_anonymous": "A2B2C4D5E12F16",
"energy": -998.45388701,
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"updated_at": "2021-11-28T01:34:41.999000Z",
"spacegroup": 19
},
{
"id": "mp-1200644",
"created_at": "2022-09-04T14:39:58.231578Z",
"structure_string": "Ca1 H36 W6 C12 S6 O25\n1.0\n8.703466 0.000000 0.000000\n3.253096 11.481643 0.000000\n3.466465 0.353391 11.431854\nCa H W C S O\n1 36 6 12 6 25\ndirect\n0.000000 0.500000 0.500000 Ca\n0.189402 0.498042 0.817823 H\n0.810598 0.501958 0.182177 H\n0.129968 0.651049 0.849970 H\n0.870032 0.348951 0.150030 H\n0.003448 0.590960 0.787910 H\n0.996552 0.409040 0.212090 H\n0.193429 0.792635 0.541016 H\n0.806571 0.207365 0.458984 H\n0.004530 0.758972 0.630371 H\n0.995470 0.241028 0.369629 H\n0.130886 0.813480 0.696889 H\n0.869114 0.186520 0.303111 H\n0.939440 0.913996 0.279002 H\n0.060560 0.086004 0.720998 H\n0.719645 0.972457 0.324900 H\n0.280355 0.027543 0.675100 H\n0.837495 0.941983 0.432759 H\n0.162505 0.058017 0.567241 H\n0.575517 0.712960 0.502111 H\n0.424483 0.287040 0.497889 H\n0.625856 0.827991 0.559595 H\n0.374144 0.172009 0.440405 H\n0.511514 0.860693 0.449425 H\n0.488486 0.139307 0.550575 H\n0.760892 0.525913 0.937991 H\n0.239108 0.474087 0.062009 H\n0.653760 0.412525 0.959194 H\n0.346240 0.587475 0.040806 H\n0.860646 0.390587 0.862576 H\n0.139354 0.609413 0.137424 H\n0.571178 0.417899 0.660073 H\n0.428822 0.582101 0.339927 H\n0.750297 0.328895 0.702482 H\n0.249703 0.671105 0.297518 H\n0.546413 0.351398 0.805146 H\n0.453587 0.648602 0.194854 H\n0.696967 0.825868 0.028810 W\n0.303033 0.174132 0.971190 W\n0.649589 0.006825 0.800510 W\n0.350411 0.993175 0.199490 W\n0.338495 0.889371 0.953405 W\n0.661505 0.110629 0.046595 W\n0.129572 0.586153 0.791573 C\n0.870428 0.413847 0.208427 C\n0.131158 0.760765 0.627007 C\n0.868842 0.239235 0.372993 C\n0.826958 0.915225 0.350730 C\n0.173042 0.084775 0.649270 C\n0.606997 0.797095 0.482482 C\n0.393003 0.202905 0.517518 C\n0.742581 0.454782 0.896611 C\n0.257419 0.545218 0.103389 C\n0.627938 0.389881 0.732401 C\n0.372062 0.610119 0.267599 C\n0.248201 0.614572 0.646663 S\n0.751799 0.385428 0.353337 S\n0.798001 0.769971 0.367367 S\n0.201999 0.230029 0.632633 S\n0.655049 0.519776 0.778538 S\n0.344951 0.480224 0.221462 S\n0.211889 0.540058 0.566251 O\n0.788111 0.459942 0.433749 O\n0.929386 0.694950 0.424152 O\n0.070614 0.305050 0.575848 O\n0.795044 0.552691 0.682000 O\n0.204956 0.447309 0.318000 O\n0.500000 0.000000 0.000000 O\n0.527858 0.770736 0.986813 O\n0.472142 0.229264 0.013187 O\n0.838349 0.695824 0.049950 O\n0.161651 0.304176 0.950050 O\n0.777869 0.865065 0.862512 O\n0.222131 0.134935 0.137488 O\n0.490691 0.916802 0.801835 O\n0.509309 0.083198 0.198165 O\n0.223510 0.806837 0.916971 O\n0.776490 0.193163 0.083029 O\n0.786565 0.948800 0.061147 O\n0.213435 0.051200 0.938853 O\n0.537519 0.854503 0.184316 O\n0.462481 0.145497 0.815684 O\n0.757589 0.011805 0.652472 O\n0.242411 0.988195 0.347528 O\n0.750088 0.094659 0.876275 O\n0.249912 0.905341 0.123725 O\n",
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"elements": [
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"density": 2.784906574738521,
"density_atomic": 0.07528102188285321,
"volume": 1142.3861930809983,
"volume_molar": 7.999547043039896,
"formula_full": "Ca1 H36 W6 C12 S6 O25",
"formula_reduced": "CaH36W6C12S6O25",
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"energy": -541.81610082,
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"updated_at": "2021-11-28T01:34:53.239000Z",
"spacegroup": 2
},
{
"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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"formula_full": "Zn2 Hg4 H28 C8 N12 O26",
"formula_reduced": "ZnHg2H14C4N6O13",
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"updated_at": "2021-11-28T01:34:44.436000Z",
"spacegroup": 15
},
{
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