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{
"id": "mp-709886",
"created_at": "2022-09-04T14:42:18.098079Z",
"structure_string": "Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 Pb\n0.247491 0.745829 0.092861 Pb\n0.747491 0.254171 0.407139 Pb\n0.752509 0.254171 0.907139 Pb\n0.252509 0.745829 0.592861 Pb\n0.732406 0.765097 0.566303 Pb\n0.232406 0.234903 0.933697 Pb\n0.267594 0.234903 0.433697 Pb\n0.767594 0.765097 0.066303 Pb\n0.278332 0.770824 0.845521 Pb\n0.778332 0.229176 0.654479 Pb\n0.721668 0.229176 0.154479 Pb\n0.221668 0.770824 0.345521 Pb\n0.509107 0.634385 0.993934 Pb\n0.009107 0.365615 0.506066 Pb\n0.490893 0.365615 0.006066 Pb\n0.990893 0.634385 0.493934 Pb\n0.500892 0.637146 0.457685 Pb\n0.000892 0.362854 0.042315 Pb\n0.499108 0.362854 0.542315 Pb\n0.999108 0.637146 0.957685 Pb\n0.496798 0.581154 0.735251 S\n0.996798 0.418846 0.764749 S\n0.503202 0.418846 0.264749 S\n0.003202 0.581154 0.235251 S\n0.717893 0.011903 0.414914 S\n0.217893 0.988097 0.085086 S\n0.282107 0.988097 0.585086 S\n0.782107 0.011903 0.914914 S\n0.597356 0.517420 0.722848 O\n0.097356 0.482580 0.777152 O\n0.402644 0.482580 0.277152 O\n0.902644 0.517420 0.222848 O\n0.524623 0.637912 0.807696 O\n0.024623 0.362088 0.692304 O\n0.475377 0.362088 0.192304 O\n0.975377 0.637912 0.307696 O\n0.394902 0.517713 0.764659 O\n0.894902 0.482287 0.735341 O\n0.605098 0.482287 0.235341 O\n0.105098 0.517713 0.264659 O\n0.471325 0.644935 0.646175 O\n0.971325 0.355065 0.853825 O\n0.528675 0.355065 0.353825 O\n0.028675 0.644935 0.146175 O\n0.827434 0.066593 0.411723 O\n0.327434 0.933407 0.088277 O\n0.172566 0.933407 0.588277 O\n0.672566 0.066593 0.911723 O\n0.621576 0.082360 0.397100 O\n0.121576 0.917640 0.102900 O\n0.378424 0.917640 0.602900 O\n0.878424 0.082360 0.897100 O\n0.718404 0.948815 0.344434 O\n0.218404 0.051185 0.155566 O\n0.281596 0.051185 0.655566 O\n0.781596 0.948815 0.844434 O\n0.701206 0.952394 0.509403 O\n0.201206 0.047606 0.990597 O\n0.298794 0.047606 0.490597 O\n0.798794 0.952394 0.009403 O\n0.860755 0.762358 0.454728 O\n0.360755 0.237642 0.045272 O\n0.139245 0.237642 0.545272 O\n0.639245 0.762358 0.954728 O\n0.604758 0.770950 0.436503 O\n0.104758 0.229050 0.063497 O\n0.395242 0.229050 0.563497 O\n0.895242 0.770950 0.936503 O\n0.356408 0.761545 0.462471 O\n0.856408 0.238455 0.037529 O\n0.643592 0.238455 0.537529 O\n0.143592 0.761545 0.962471 O\n0.391354 0.758785 0.981022 O\n0.891354 0.241215 0.518978 O\n0.608646 0.241215 0.018978 O\n0.108646 0.758785 0.481022 O\n0.435224 0.671221 0.294965 O\n0.935224 0.328779 0.205035 O\n0.564776 0.328779 0.705035 O\n0.064776 0.671221 0.794965 O\n0.570757 0.669384 0.148753 O\n0.070757 0.330616 0.351247 O\n0.429243 0.330616 0.851247 O\n0.929243 0.669384 0.648753 O\n0.577150 0.852715 0.120566 O\n0.077150 0.147285 0.379434 O\n0.422850 0.147285 0.879434 O\n0.922850 0.852715 0.620566 O\n0.441041 0.857403 0.264077 O\n0.941041 0.142597 0.235923 O\n0.558959 0.142597 0.735923 O\n0.058959 0.857403 0.764077 O\n0.312789 0.574285 0.096516 O\n0.812789 0.425715 0.403484 O\n0.687211 0.425715 0.903484 O\n0.187211 0.574285 0.596516 O\n0.199590 0.411773 0.945694 O\n0.699590 0.588227 0.554306 O\n0.800410 0.588227 0.054306 O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cu",
"H",
"Pb",
"S",
"O"
],
"chemical_system": "Cu-H-O-Pb-S",
"density": 6.058396473154781,
"density_atomic": 0.07260967422815377,
"volume": 2423.919427691875,
"volume_molar": 8.293854536624496,
"formula_full": "Cu8 H40 Pb32 S8 O88",
"formula_reduced": "CuH5Pb4SO11",
"formula_anonymous": "ABC4D5E11",
"energy": -1010.2328695,
"energy_per_atom": -5.739959485795454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -949.7768695,
"band_gap": 0.3153000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0228001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.084000Z",
"spacegroup": 14
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 0.285557 H\n0.654576 0.142214 0.855564 H\n0.798919 0.291700 0.397337 H\n0.458077 0.666614 0.810920 H\n0.156206 0.941188 0.249166 H\n0.209857 0.523390 0.207119 H\n0.845424 0.857786 0.355564 H\n0.289390 0.230055 0.682775 H\n0.907160 0.526048 0.662625 H\n0.290143 0.023390 0.207119 H\n0.541923 0.333386 0.189080 H\n0.602338 0.427947 0.785557 H\n0.541923 0.166614 0.689080 H\n0.651220 0.986918 0.382221 H\n0.701081 0.791700 0.397337 H\n0.210610 0.769945 0.182775 H\n0.958077 0.833386 0.189080 H\n0.656206 0.941188 0.250834 H\n0.843794 0.441188 0.250834 H\n0.897662 0.572053 0.285557 H\n0.378097 0.255984 0.842445 C\n0.878097 0.255984 0.657555 C\n0.378097 0.244016 0.342445 C\n0.024640 0.398330 0.345483 C\n0.947435 0.573106 0.103421 C\n0.174449 0.997082 0.210574 C\n0.024640 0.101670 0.845483 C\n0.052565 0.426894 0.896579 C\n0.825551 0.497082 0.289426 C\n0.621903 0.744016 0.157555 C\n0.975360 0.898330 0.154517 C\n0.269916 0.329938 0.145929 C\n0.674449 0.997082 0.289426 C\n0.524640 0.398330 0.154517 C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 Se\n0.160275 0.620107 0.464055 Se\n0.128350 0.789616 0.413255 S\n0.086655 0.128035 0.464177 S\n0.586655 0.371965 0.535823 S\n0.913345 0.871965 0.535823 S\n0.128350 0.710384 0.913255 S\n0.871650 0.289616 0.086745 S\n0.086655 0.371965 0.964177 S\n0.413345 0.871965 0.964177 S\n0.371650 0.289616 0.413255 S\n0.586655 0.128035 0.035823 S\n0.913345 0.628035 0.035823 S\n0.413345 0.628035 0.464177 S\n0.628350 0.789616 0.086745 S\n0.371650 0.210384 0.913255 S\n0.628350 0.710384 0.586745 S\n0.871650 0.210384 0.586745 S\n0.365668 0.067722 0.655077 N\n0.526156 0.463920 0.651277 N\n0.616876 0.783954 0.708344 N\n0.383124 0.216046 0.291656 N\n0.026156 0.463920 0.848723 N\n0.634332 0.932278 0.344923 N\n0.365668 0.432278 0.155077 N\n0.026156 0.036080 0.348723 N\n0.526156 0.036080 0.151277 N\n0.383124 0.283954 0.791656 N\n0.865668 0.432278 0.344923 N\n0.134332 0.567722 0.655077 N\n0.634332 0.567722 0.844923 N\n0.883124 0.283954 0.708344 N\n0.883124 0.216046 0.208344 N\n0.116876 0.783954 0.791656 N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
"volume": 2368.22642629965,
"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
"energy_per_atom": -5.591555275568182,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -958.7137285,
"band_gap": 2.446,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
"id": "mp-1197792",
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{
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{
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N\n0.592296 0.237070 0.494086 N\n0.092296 0.762930 0.005914 N\n0.559037 0.431555 0.147246 Cl\n0.059037 0.568445 0.352754 Cl\n0.440963 0.568445 0.852754 Cl\n0.940963 0.431555 0.647246 Cl\n0.349827 0.367399 0.228219 Cl\n0.849827 0.632601 0.271781 Cl\n0.650173 0.632601 0.771781 Cl\n0.150173 0.367399 0.728219 Cl\n0.314813 0.463595 0.080823 Cl\n0.814813 0.536405 0.419177 Cl\n0.685187 0.536405 0.919177 Cl\n0.185187 0.463595 0.580823 Cl\n0.514897 0.358258 0.926208 Cl\n0.014897 0.641742 0.573792 Cl\n0.485103 0.641742 0.073792 Cl\n0.985103 0.358258 0.426208 Cl\n0.321467 0.241042 0.840770 Cl\n0.821467 0.758958 0.659230 Cl\n0.678533 0.758958 0.159230 Cl\n0.178533 0.241042 0.340770 Cl\n0.525539 0.144393 0.845639 Cl\n0.025539 0.855607 0.654361 Cl\n0.474461 0.855607 0.154361 Cl\n0.974461 0.144393 0.345639 Cl\n0.337596 0.983613 0.630640 Cl\n0.837596 0.016387 0.869360 Cl\n0.662404 0.016387 0.369360 Cl\n0.162404 0.983613 0.130640 Cl\n0.557273 0.896535 0.675065 Cl\n0.057273 0.103465 0.824935 Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
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"nelements": 7,
"elements": [
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"P",
"H",
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"N",
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],
"chemical_system": "Al-C-Cl-H-N-P-Si",
"density": 1.4495213635520043,
"density_atomic": 0.0536628891122941,
"volume": 3279.7339634790296,
"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
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"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
},
{
"id": "mp-1215033",
"created_at": "2022-09-04T14:39:15.787141Z",
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"elements": [
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],
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"density": 1.9470831946903953,
"density_atomic": 0.07466456532987986,
"volume": 2357.209195853537,
"volume_molar": 8.065594078520686,
"formula_full": "B4 C96 Br4 N24 F48",
"formula_reduced": "BC24Br(NF2)6",
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"energy": -1319.31255465,
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"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 14
},
{
"id": "mp-707391",
"created_at": "2022-09-04T14:40:59.683682Z",
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}