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{
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C\n0.883497 0.687128 0.175140 C\n0.202667 0.133312 0.859310 C\n0.797333 0.866688 0.140690 C\n0.973209 0.159049 0.892490 C\n0.026791 0.840951 0.107510 C\n0.066035 0.240388 0.007338 C\n0.933965 0.759612 0.992662 C\n0.390817 0.965919 0.347851 N\n0.609183 0.034081 0.652149 N\n0.862361 0.378045 0.382887 N\n0.137639 0.621955 0.617113 N\n0.089809 0.211035 0.895932 N\n0.910191 0.788965 0.104068 N\n0.537679 0.327814 0.076996 O\n0.462321 0.672186 0.923004 O\n0.912944 0.310100 0.692162 O\n0.087056 0.689900 0.307838 O\n0.716031 0.760502 0.750104 O\n0.283969 0.239498 0.249896 O\n0.581594 0.859197 0.996168 O\n0.418406 0.140803 0.003832 O\n0.581274 0.573614 0.364365 O\n0.418726 0.426386 0.635635 O\n0.789158 0.399233 0.918150 O\n0.210842 0.600767 0.081850 O\n0.676252 0.486735 0.141783 O\n0.323748 0.513265 0.858217 O\n0.791585 0.529821 0.744704 O\n0.208415 0.470179 0.255296 O\n0.341536 0.756173 0.134776 O\n0.658464 0.243827 0.865224 O\n0.343706 0.623656 0.313223 O\n0.656294 0.376344 0.686777 O\n0.556731 0.590338 0.712125 O\n0.443269 0.409662 0.287875 O\n0.577242 0.694497 0.165289 O\n0.422758 0.305503 0.834711 O\n0.674541 0.620106 0.952766 O\n0.325459 0.379894 0.047234 O\n0.448442 0.539831 0.100538 O\n0.551558 0.460169 0.899462 O\n0.904633 0.030708 0.372064 O\n0.095367 0.969292 0.627936 O\n0.692910 0.085044 0.326488 O\n0.307090 0.914956 0.673512 O\n0.718632 0.173055 0.123365 O\n0.281368 0.826945 0.876635 O\n0.630957 0.708238 0.502562 O\n0.369043 0.291762 0.497438 O\n0.116598 0.102911 0.211651 O\n0.883402 0.897089 0.788349 O\n0.272769 0.960468 0.052922 O\n0.727231 0.039532 0.947078 O\n0.869396 0.812725 0.415748 O\n0.130604 0.187275 0.584252 O\n",
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"elements": [
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"formula_full": "Nb10 H100 C24 N6 O42",
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"updated_at": "2021-11-28T01:35:43.224000Z",
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},
{
"id": "mp-653596",
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"structure_string": "Fe16 Si4 C64 O64\n1.0\n11.991345 0.000000 0.000000\n0.000000 9.674629 0.000000\n0.000000 3.024176 20.702240\nFe Si C O\n16 4 64 64\ndirect\n0.767551 0.265535 0.503550 Fe\n0.642917 0.188866 0.318142 Fe\n0.123361 0.778038 0.691061 Fe\n0.142917 0.811134 0.181858 Fe\n0.857083 0.188866 0.818142 Fe\n0.623361 0.221962 0.808939 Fe\n0.732449 0.265535 0.003550 Fe\n0.267551 0.734465 0.996450 Fe\n0.376639 0.778038 0.191061 Fe\n0.876639 0.221962 0.308939 Fe\n0.738632 0.520795 0.421659 Fe\n0.238632 0.479205 0.078341 Fe\n0.761368 0.520795 0.921659 Fe\n0.357083 0.811134 0.681858 Fe\n0.261368 0.479205 0.578341 Fe\n0.232449 0.734465 0.496450 Fe\n0.757119 0.297458 0.388729 Si\n0.257119 0.702542 0.111271 Si\n0.242881 0.702542 0.611271 Si\n0.742881 0.297458 0.888729 Si\n0.515807 0.744387 0.167599 C\n0.218844 0.350255 0.146112 C\n0.984193 0.744387 0.667599 C\n0.627029 0.363292 0.275746 C\n0.614565 0.535945 0.905245 C\n0.139258 0.898502 0.252225 C\n0.638740 0.399389 0.769618 C\n0.112720 0.943010 0.638920 C\n0.499062 0.805369 0.658434 C\n0.343113 0.962641 0.621435 C\n0.138740 0.600611 0.730382 C\n0.385435 0.464055 0.094755 C\n0.762140 0.337965 0.578258 C\n0.106217 0.846016 0.766124 C\n0.705598 0.086134 0.029923 C\n0.127029 0.636708 0.224254 C\n0.735710 0.617207 0.490049 C\n0.387280 0.943010 0.138920 C\n0.281156 0.350255 0.646112 C\n0.880128 0.230280 0.001194 C\n0.262140 0.662035 0.921742 C\n0.718844 0.649745 0.353888 C\n0.584469 0.287521 0.991476 C\n0.000938 0.805369 0.158434 C\n0.619872 0.230280 0.501194 C\n0.639258 0.101498 0.247775 C\n0.091159 0.510311 0.079898 C\n0.781156 0.649745 0.853888 C\n0.500938 0.194631 0.341566 C\n0.860742 0.101498 0.747775 C\n0.361260 0.600611 0.230382 C\n0.360742 0.898502 0.752225 C\n0.591159 0.489689 0.420102 C\n0.393783 0.846016 0.266124 C\n0.408841 0.510311 0.579898 C\n0.872971 0.363292 0.775746 C\n0.264290 0.382793 0.509951 C\n0.764290 0.617207 0.990049 C\n0.372971 0.636708 0.724254 C\n0.656887 0.037359 0.378565 C\n0.893783 0.153984 0.233876 C\n0.205598 0.913866 0.470077 C\n0.737860 0.337965 0.078258 C\n0.612720 0.056990 0.861080 C\n0.887280 0.056990 0.361080 C\n0.908841 0.489689 0.920102 C\n0.794402 0.086134 0.529923 C\n0.294402 0.913866 0.970077 C\n0.885435 0.535945 0.405245 C\n0.999062 0.194631 0.841566 C\n0.843113 0.037359 0.878565 C\n0.484193 0.255613 0.832401 C\n0.119872 0.769720 0.998806 C\n0.015807 0.255613 0.332401 C\n0.606217 0.153984 0.733876 C\n0.861260 0.399389 0.269618 C\n0.415531 0.712479 0.008524 C\n0.084469 0.712479 0.508524 C\n0.235710 0.382793 0.009951 C\n0.915531 0.287521 0.491476 C\n0.380128 0.769720 0.498806 C\n0.156887 0.962641 0.121435 C\n0.237860 0.662035 0.421742 C\n0.114565 0.464055 0.594755 C\n0.239524 0.619379 0.372782 O\n0.026105 0.799766 0.997492 O\n0.597463 0.951680 0.894268 O\n0.494928 0.481130 0.415418 O\n0.393340 0.272573 0.848135 O\n0.864624 0.048696 0.701408 O\n0.156843 0.060104 0.081942 O\n0.343157 0.060104 0.581942 O\n0.106660 0.272573 0.348135 O\n0.109582 0.524764 0.250485 O\n0.511895 0.708209 0.013557 O\n0.097463 0.048320 0.605732 O\n0.266658 0.320982 0.466716 O\n0.526105 0.200234 0.502508 O\n0.858682 0.513250 0.243137 O\n0.390418 0.524764 0.750485 O\n0.090152 0.886400 0.814966 O\n0.358682 0.486750 0.256863 O\n0.488105 0.291791 0.986443 O\n0.795106 0.737993 0.810763 O\n0.260476 0.619379 0.872782 O\n0.739524 0.380621 0.127218 O\n0.011895 0.291791 0.486443 O\n0.760476 0.380621 0.627218 O\n0.812161 0.969790 0.548972 O\n0.295106 0.262007 0.689237 O\n0.522032 0.556092 0.890264 O\n0.187839 0.030210 0.451028 O\n0.022032 0.443908 0.609736 O\n0.233342 0.320982 0.966716 O\n0.994928 0.518870 0.084582 O\n0.907593 0.803281 0.144417 O\n0.135376 0.951304 0.298592 O\n0.005072 0.481130 0.915418 O\n0.092407 0.196719 0.855583 O\n0.843157 0.939896 0.918058 O\n0.890418 0.475236 0.749515 O\n0.477968 0.443908 0.109736 O\n0.407593 0.196719 0.355583 O\n0.590152 0.113600 0.685034 O\n0.635376 0.048696 0.201408 O\n0.902537 0.951680 0.394268 O\n0.733342 0.679018 0.533284 O\n0.909848 0.113600 0.185034 O\n0.988105 0.708209 0.513557 O\n0.893340 0.727427 0.651865 O\n0.141318 0.486750 0.756863 O\n0.606660 0.727427 0.151865 O\n0.656843 0.939896 0.418058 O\n0.766658 0.679018 0.033284 O\n0.312161 0.030210 0.951028 O\n0.973895 0.200234 0.002508 O\n0.641318 0.513250 0.743137 O\n0.609582 0.475236 0.249515 O\n0.687839 0.969790 0.048972 O\n0.364624 0.951304 0.798592 O\n0.977968 0.556092 0.390264 O\n0.409848 0.886400 0.314966 O\n0.592407 0.803281 0.644417 O\n0.402537 0.048320 0.105732 O\n0.704894 0.737993 0.310763 O\n0.505072 0.518870 0.584582 O\n0.473895 0.799766 0.497492 O\n0.204894 0.262007 0.189237 O\n",
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],
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"density": 1.9348894441361695,
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"volume": 2401.704418043856,
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"formula_full": "Fe16 Si4 C64 O64",
"formula_reduced": "Fe4Si(CO)16",
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"energy": -1152.70189687,
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"updated_at": "2021-11-28T01:35:46.126000Z",
"spacegroup": 14
},
{
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{
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{
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"structure_string": "Al24 P24 O96\n1.0\n8.635856 0.000000 0.000000\n0.000000 14.020491 0.000000\n0.000000 0.000000 24.369453\nAl P O\n24 24 96\ndirect\n0.998403 0.207335 0.666912 Al\n0.012631 0.393746 0.061523 Al\n0.999146 0.889446 0.773930 Al\n0.003770 0.291213 0.831062 Al\n0.488474 0.895920 0.439249 Al\n0.009708 0.393314 0.274442 Al\n0.503770 0.291213 0.168938 Al\n0.498403 0.792665 0.666912 Al\n0.999146 0.110554 0.226070 Al\n0.512631 0.606254 0.061523 Al\n0.499146 0.110554 0.773930 Al\n0.509708 0.393314 0.725558 Al\n0.509708 0.606686 0.274442 Al\n0.998403 0.792665 0.333088 Al\n0.988474 0.104080 0.439249 Al\n0.498403 0.207335 0.333088 Al\n0.009708 0.606686 0.725558 Al\n0.012631 0.606254 0.938477 Al\n0.003770 0.708787 0.168938 Al\n0.499146 0.889446 0.226070 Al\n0.512631 0.393746 0.938477 Al\n0.503770 0.708787 0.831062 Al\n0.988474 0.895920 0.560751 Al\n0.488474 0.104080 0.560751 Al\n0.125135 0.209102 0.335781 P\n0.133330 0.390171 0.938018 P\n0.121315 0.103742 0.775296 P\n0.133330 0.609829 0.061982 P\n0.615058 0.892787 0.560422 P\n0.625135 0.209102 0.664219 P\n0.621315 0.896258 0.775296 P\n0.131656 0.706069 0.831728 P\n0.636722 0.392000 0.275271 P\n0.633330 0.609829 0.938018 P\n0.121315 0.896258 0.224704 P\n0.615058 0.107213 0.439578 P\n0.131656 0.293931 0.168272 P\n0.125135 0.790898 0.664219 P\n0.115058 0.107213 0.560422 P\n0.631656 0.706069 0.168272 P\n0.625135 0.790898 0.335781 P\n0.631656 0.293931 0.831728 P\n0.633330 0.390171 0.061982 P\n0.115058 0.892787 0.439578 P\n0.136722 0.392000 0.724729 P\n0.636722 0.608000 0.724729 P\n0.136722 0.608000 0.275271 P\n0.621315 0.103742 0.224704 P\n0.577004 0.814609 0.602347 O\n0.546661 0.011462 0.420581 O\n0.604355 0.633993 0.785151 O\n0.104355 0.366007 0.785151 O\n0.596713 0.685019 0.107932 O\n0.561154 0.317878 0.101829 O\n0.078099 0.491038 0.922950 O\n0.047972 0.323676 0.686552 O\n0.805421 0.308480 0.820444 O\n0.601073 0.685682 0.319876 O\n0.051435 0.138170 0.504411 O\n0.077004 0.185391 0.602347 O\n0.101073 0.314318 0.319876 O\n0.790063 0.096267 0.444037 O\n0.070554 0.127300 0.716217 O\n0.050466 0.857131 0.707164 O\n0.101073 0.685682 0.680124 O\n0.046661 0.011462 0.579419 O\n0.039877 0.636579 0.794955 O\n0.798062 0.886308 0.779770 O\n0.577004 0.185391 0.397653 O\n0.547972 0.323676 0.313448 O\n0.539877 0.636579 0.205045 O\n0.551435 0.138170 0.495589 O\n0.570554 0.872700 0.716217 O\n0.044407 0.828847 0.183054 O\n0.550466 0.857131 0.292836 O\n0.544407 0.828847 0.816946 O\n0.050257 0.810403 0.608355 O\n0.604355 0.366007 0.214849 O\n0.047972 0.676324 0.313448 O\n0.305421 0.308480 0.179556 O\n0.298062 0.886308 0.220230 O\n0.298062 0.113692 0.779770 O\n0.790063 0.903733 0.555963 O\n0.077004 0.814609 0.397653 O\n0.046661 0.988538 0.420581 O\n0.546661 0.988538 0.579419 O\n0.585863 0.190097 0.820067 O\n0.081165 0.637184 0.003632 O\n0.310717 0.387025 0.934126 O\n0.550257 0.810403 0.391645 O\n0.810988 0.384859 0.286462 O\n0.078099 0.508962 0.077050 O\n0.810717 0.387025 0.065874 O\n0.085863 0.809903 0.820067 O\n0.539877 0.363421 0.794955 O\n0.050466 0.142869 0.292836 O\n0.550257 0.189597 0.608355 O\n0.096713 0.314981 0.107932 O\n0.072207 0.001819 0.789824 O\n0.290063 0.096267 0.555963 O\n0.083815 0.506017 0.288096 O\n0.547972 0.676324 0.686552 O\n0.083815 0.493983 0.711904 O\n0.310988 0.384859 0.713538 O\n0.805421 0.691520 0.179556 O\n0.061154 0.317878 0.898171 O\n0.039877 0.363421 0.205045 O\n0.299325 0.811513 0.661226 O\n0.050257 0.189597 0.391645 O\n0.810717 0.612975 0.934126 O\n0.578099 0.491038 0.077050 O\n0.310717 0.612975 0.065874 O\n0.070554 0.872700 0.283783 O\n0.072207 0.998181 0.210176 O\n0.578099 0.508962 0.922950 O\n0.601073 0.314318 0.680124 O\n0.798062 0.113692 0.220230 O\n0.051435 0.861830 0.495589 O\n0.561154 0.682122 0.898171 O\n0.550466 0.142869 0.707164 O\n0.085863 0.190097 0.179933 O\n0.596713 0.314981 0.892068 O\n0.581165 0.362816 0.003632 O\n0.299325 0.188487 0.338774 O\n0.310988 0.615141 0.286462 O\n0.572207 0.001819 0.210176 O\n0.570554 0.127300 0.283783 O\n0.061154 0.682122 0.101829 O\n0.583815 0.506017 0.711904 O\n0.799325 0.811513 0.338774 O\n0.572207 0.998181 0.789824 O\n0.081165 0.362816 0.996368 O\n0.810988 0.615141 0.713538 O\n0.585863 0.809903 0.179933 O\n0.290063 0.903733 0.444037 O\n0.104355 0.633993 0.214849 O\n0.096713 0.685019 0.892068 O\n0.551435 0.861830 0.504411 O\n0.583815 0.493983 0.288096 O\n0.305421 0.691520 0.820444 O\n0.044407 0.171153 0.816946 O\n0.544407 0.171153 0.183054 O\n0.581165 0.637184 0.996368 O\n0.799325 0.188487 0.661226 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.6471686861155168,
"density_atomic": 0.04880317715057214,
"volume": 2950.6275699165585,
"volume_molar": 12.339648997482122,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.16751586,
"energy_per_atom": -7.93171886013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.21551586,
"band_gap": 5.5568,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.592000Z",
"spacegroup": 27
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
"energy_per_atom": -6.163358108763441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1076.31060823,
"band_gap": 2.1855999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
}
]
}