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{
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"results": [
{
"id": "mp-1204271",
"created_at": "2022-09-04T14:46:19.544207Z",
"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.176275 0.815381 0.484953 Tl\n0.823725 0.315381 0.015047 Tl\n0.323725 0.184619 0.984953 Tl\n0.676275 0.684619 0.515047 Tl\n0.484953 0.176275 0.815381 Tl\n0.015047 0.823725 0.315381 Tl\n0.984953 0.323725 0.184619 Tl\n0.515047 0.676275 0.684619 Tl\n0.815381 0.484953 0.176275 Tl\n0.315381 0.015047 0.823725 Tl\n0.184619 0.984953 0.323725 Tl\n0.684619 0.515047 0.676275 Tl\n0.823725 0.184619 0.515047 Tl\n0.176275 0.684619 0.984953 Tl\n0.676275 0.815381 0.015047 Tl\n0.323725 0.315381 0.484953 Tl\n0.515047 0.823725 0.184619 Tl\n0.984953 0.176275 0.684619 Tl\n0.015047 0.676275 0.815381 Tl\n0.484953 0.323725 0.315381 Tl\n0.184619 0.515047 0.823725 Tl\n0.684619 0.984953 0.176275 Tl\n0.815381 0.015047 0.676275 Tl\n0.315381 0.484953 0.323725 Tl\n0.155480 0.667446 0.323673 Tl\n0.844520 0.167446 0.176327 Tl\n0.344520 0.332554 0.823673 Tl\n0.655480 0.832554 0.676327 Tl\n0.323673 0.155480 0.667446 Tl\n0.176327 0.844520 0.167446 Tl\n0.823673 0.344520 0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
"energy_per_atom": -5.421514615961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
"id": "mp-1203768",
"created_at": "2022-09-04T14:44:59.513474Z",
"structure_string": "Ta4 Si4 H132 C44 N20 Cl4\n1.0\n10.435975 0.000000 -1.843440\n0.000000 12.983762 0.000000\n-0.043833 0.000000 16.393015\nTa Si H C N Cl\n4 4 132 44 20 4\ndirect\n0.641618 0.208238 0.339587 Ta\n0.141618 0.291762 0.839587 Ta\n0.358382 0.791762 0.660413 Ta\n0.858382 0.708238 0.160413 Ta\n0.326724 0.323636 0.326650 Si\n0.826724 0.176364 0.826650 Si\n0.673276 0.676364 0.673350 Si\n0.173276 0.823636 0.173350 Si\n0.530585 0.252718 0.105329 H\n0.030585 0.247282 0.605329 H\n0.469415 0.747282 0.894671 H\n0.969415 0.752718 0.394671 H\n0.477142 0.153541 0.167551 H\n0.977142 0.346459 0.667551 H\n0.522858 0.846459 0.832449 H\n0.022858 0.653541 0.332449 H\n0.603752 0.128937 0.111867 H\n0.103752 0.371063 0.611867 H\n0.396248 0.871063 0.888133 H\n0.896248 0.628937 0.388133 H\n0.728982 0.332023 0.142119 H\n0.228982 0.167977 0.642119 H\n0.271018 0.667977 0.857881 H\n0.771018 0.832023 0.357881 H\n0.809376 0.211323 0.152769 H\n0.309376 0.288677 0.652769 H\n0.190624 0.788677 0.847231 H\n0.690624 0.711323 0.347231 H\n0.834309 0.301813 0.236281 H\n0.334309 0.198187 0.736281 H\n0.165691 0.698187 0.763719 H\n0.665691 0.801813 0.263719 H\n0.873296 0.093415 0.530663 H\n0.373296 0.406585 0.030663 H\n0.126704 0.906585 0.469337 H\n0.626704 0.593415 0.969337 H\n0.785648 0.987624 0.480256 H\n0.285648 0.512376 0.980256 H\n0.214352 0.012376 0.519744 H\n0.714352 0.487624 0.019744 H\n0.702352 0.092670 0.516603 H\n0.202352 0.407330 0.016603 H\n0.297648 0.907330 0.483397 H\n0.797648 0.592670 0.983397 H\n0.979497 0.110552 0.412844 H\n0.479497 0.389448 0.912844 H\n0.020503 0.889448 0.587156 H\n0.520503 0.610552 0.087156 H\n0.889291 0.127341 0.311110 H\n0.389291 0.372659 0.811110 H\n0.110709 0.872659 0.688890 H\n0.610709 0.627341 0.188890 H\n0.887952 0.006365 0.362196 H\n0.387952 0.493635 0.862196 H\n0.112048 0.993635 0.637804 H\n0.612048 0.506365 0.137804 H\n0.349634 0.191314 0.487231 H\n0.849634 0.308686 0.987231 H\n0.650366 0.808686 0.512769 H\n0.150366 0.691314 0.012769 H\n0.483519 0.113244 0.529290 H\n0.983519 0.386756 0.029290 H\n0.516481 0.886756 0.470710 H\n0.016481 0.613244 0.970710 H\n0.407556 0.094783 0.423614 H\n0.907556 0.405217 0.923614 H\n0.592444 0.905217 0.576386 H\n0.092444 0.594783 0.076386 H\n0.480088 0.340598 0.531007 H\n0.980088 0.159402 0.031007 H\n0.519912 0.659402 0.468993 H\n0.019912 0.840598 0.968993 H\n0.624738 0.361385 0.489977 H\n0.124738 0.138615 0.989977 H\n0.375262 0.638615 0.510023 H\n0.875262 0.861385 0.010023 H\n0.619095 0.263741 0.566300 H\n0.119095 0.236259 0.066300 H\n0.380905 0.736259 0.433700 H\n0.880905 0.763741 0.933700 H\n0.868536 0.407415 0.470127 H\n0.368536 0.092585 0.970127 H\n0.131464 0.592585 0.529873 H\n0.631464 0.907415 0.029873 H\n0.945119 0.379572 0.384737 H\n0.445119 0.120428 0.884737 H\n0.054881 0.620428 0.615263 H\n0.554881 0.879572 0.115263 H\n0.909205 0.277408 0.450483 H\n0.409205 0.222592 0.950483 H\n0.090795 0.722592 0.549517 H\n0.590795 0.777408 0.049517 H\n0.776250 0.474091 0.303718 H\n0.276250 0.025909 0.803718 H\n0.223750 0.525909 0.696282 H\n0.723750 0.974091 0.196282 H\n0.683401 0.488107 0.383948 H\n0.183401 0.011893 0.883948 H\n0.316599 0.511893 0.616052 H\n0.816599 0.988107 0.116052 H\n0.615162 0.428351 0.288390 H\n0.115162 0.071649 0.788390 H\n0.384838 0.571649 0.711610 H\n0.884838 0.928351 0.211610 H\n0.336976 0.472702 0.425483 H\n0.836976 0.027298 0.925483 H\n0.663024 0.527298 0.574517 H\n0.163024 0.972702 0.074517 H\n0.241873 0.371642 0.456468 H\n0.741873 0.128358 0.956468 H\n0.758127 0.628358 0.543532 H\n0.258127 0.871642 0.043532 H\n0.179659 0.449895 0.369766 H\n0.679659 0.050105 0.869766 H\n0.820341 0.550105 0.630234 H\n0.320341 0.949895 0.130234 H\n0.233972 0.166060 0.251824 H\n0.733972 0.333940 0.751824 H\n0.766028 0.833940 0.748176 H\n0.266028 0.666060 0.248176 H\n0.112970 0.257505 0.264672 H\n0.612970 0.242495 0.764672 H\n0.887030 0.742495 0.735328 H\n0.387030 0.757505 0.235328 H\n0.181226 0.176517 0.348414 H\n0.681226 0.323483 0.848414 H\n0.818774 0.823483 0.651586 H\n0.318774 0.676517 0.151586 H\n0.400859 0.468985 0.246644 H\n0.900859 0.031015 0.746644 H\n0.599141 0.531015 0.753356 H\n0.099141 0.968985 0.253356 H\n0.247731 0.422319 0.200316 H\n0.747731 0.077681 0.700316 H\n0.752269 0.577681 0.799684 H\n0.252269 0.922319 0.299684 H\n0.388312 0.352896 0.187728 H\n0.888312 0.147104 0.687728 H\n0.611688 0.647104 0.812272 H\n0.111688 0.852896 0.312272 H\n0.561464 0.187702 0.147799 C\n0.061464 0.312298 0.647799 C\n0.438536 0.812298 0.852201 C\n0.938536 0.687702 0.352201 C\n0.762247 0.269562 0.186579 C\n0.262247 0.230438 0.686579 C\n0.237753 0.730438 0.813421 C\n0.737753 0.769562 0.313421 C\n0.784465 0.072398 0.487534 C\n0.284465 0.427602 0.987534 C\n0.215535 0.927602 0.512466 C\n0.715535 0.572398 0.012466 C\n0.888409 0.090744 0.371497 C\n0.388409 0.409256 0.871497 C\n0.111591 0.909256 0.628503 C\n0.611591 0.590744 0.128503 C\n0.435267 0.151849 0.472654 C\n0.935267 0.348151 0.972654 C\n0.564733 0.848151 0.527346 C\n0.064733 0.651849 0.027346 C\n0.564075 0.303379 0.512238 C\n0.064075 0.196621 0.012238 C\n0.435925 0.696621 0.487762 C\n0.935925 0.803379 0.987762 C\n0.874057 0.349972 0.420902 C\n0.374057 0.150028 0.920902 C\n0.125943 0.650028 0.579098 C\n0.625943 0.849972 0.079098 C\n0.703496 0.436139 0.334108 C\n0.203496 0.063861 0.834108 C\n0.296504 0.563861 0.665892 C\n0.796504 0.936139 0.165892 C\n0.267156 0.412169 0.402686 C\n0.767156 0.087831 0.902686 C\n0.732844 0.587831 0.597314 C\n0.232844 0.912169 0.097314 C\n0.202524 0.220737 0.295357 C\n0.702524 0.279263 0.795357 C\n0.797476 0.779263 0.704643 C\n0.297476 0.720737 0.204643 C\n0.343997 0.398641 0.231495 C\n0.843997 0.101359 0.731495 C\n0.656003 0.601359 0.768505 C\n0.156003 0.898641 0.268505 C\n0.479875 0.272997 0.365932 N\n0.979875 0.227003 0.865932 N\n0.520125 0.727003 0.634068 N\n0.020125 0.772997 0.134068 N\n0.523704 0.227202 0.446006 N\n0.023704 0.272798 0.946006 N\n0.476296 0.772798 0.553994 N\n0.976296 0.727202 0.053994 N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
"formula_anonymous": "ABCD5E11F33",
"energy": -1148.83634489,
"energy_per_atom": -5.523251658125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 F\n0.409036 0.589190 0.844449 F\n0.909036 0.410810 0.655551 F\n0.590964 0.410810 0.155551 F\n0.090964 0.589190 0.344449 F\n0.416702 0.653459 0.699946 F\n0.916702 0.346541 0.800054 F\n0.583298 0.346541 0.300054 F\n0.083298 0.653459 0.199946 F\n0.240854 0.581549 0.756732 F\n0.740854 0.418451 0.743268 F\n0.759146 0.418451 0.243268 F\n0.259146 0.581549 0.256732 F\n0.134057 0.354949 0.753830 F\n0.634057 0.645051 0.746170 F\n0.865943 0.645051 0.246170 F\n0.365943 0.354949 0.253830 F\n0.301244 0.432195 0.808670 F\n0.801244 0.567805 0.691330 F\n0.698756 0.567805 0.191330 F\n0.198756 0.432195 0.308670 F\n0.075763 0.507980 0.702281 F\n0.575763 0.492020 0.797719 F\n0.924237 0.492020 0.297719 F\n0.424237 0.507980 0.202281 F\n0.249789 0.443756 0.660075 F\n0.749789 0.556244 0.839925 F\n0.750211 0.556244 0.339925 F\n0.250211 0.443756 0.160075 F\n0.125232 0.492681 0.851225 F\n0.625232 0.507319 0.648775 F\n0.874768 0.507319 0.148775 F\n0.374768 0.492681 0.351225 F\n0.733954 0.916119 0.748273 F\n0.233954 0.083881 0.751727 F\n0.266046 0.083881 0.251727 F\n0.766046 0.916119 0.248273 F\n0.816658 0.143605 0.715082 F\n0.316658 0.856395 0.784918 F\n0.183342 0.856395 0.284918 F\n0.683342 0.143605 0.215082 F\n0.856930 0.028389 0.820594 F\n0.356930 0.971611 0.679406 F\n0.143070 0.971611 0.179406 F\n0.643070 0.028389 0.320594 F\n0.691195 0.032468 0.644521 F\n0.191195 0.967532 0.855479 F\n0.308805 0.967532 0.355479 F\n0.808805 0.032468 0.144521 F\n0.670081 0.067614 0.797980 F\n0.170081 0.932386 0.702020 F\n0.329919 0.932386 0.202020 F\n0.829919 0.067614 0.297980 F\n0.879685 0.989200 0.669126 F\n0.379685 0.010800 0.830874 F\n0.120315 0.010800 0.330874 F\n0.620315 0.989200 0.169126 F\n0.684149 0.276597 0.048010 F\n0.184149 0.723403 0.451990 F\n0.315851 0.723403 0.951990 F\n0.815851 0.276597 0.548010 F\n0.734552 0.257012 0.831297 F\n0.234552 0.742988 0.668703 F\n0.265448 0.742988 0.168703 F\n0.765448 0.257012 0.331297 F\n0.796372 0.361976 0.948133 F\n0.296372 0.638024 0.551867 F\n0.203628 0.638024 0.051867 F\n0.703628 0.361976 0.448133 F\n0.621757 0.171187 0.932354 F\n0.121757 0.828813 0.567646 F\n0.378243 0.828813 0.067646 F\n0.878243 0.171187 0.432354 F\n0.815565 0.193201 0.957470 F\n0.315565 0.806799 0.542530 F\n0.184435 0.806799 0.042530 F\n0.684435 0.193201 0.457470 F\n0.602707 0.339867 0.920540 F\n0.102707 0.660133 0.579460 F\n0.397293 0.660133 0.079460 F\n0.897293 0.339867 0.420540 F\n0.184386 0.310127 0.981115 F\n0.684386 0.689873 0.518885 F\n0.815614 0.689873 0.018885 F\n0.315614 0.310127 0.481115 F\n0.393090 0.162790 0.925719 F\n0.893090 0.837210 0.574281 F\n0.606910 0.837210 0.074281 F\n0.106910 0.162790 0.425719 F\n0.373406 0.331208 0.941112 F\n0.873406 0.668792 0.558888 F\n0.626594 0.668792 0.058888 F\n0.126594 0.331208 0.441112 F\n0.201601 0.140301 0.962737 F\n0.701601 0.859699 0.537263 F\n0.798399 0.859699 0.037263 F\n0.298399 0.140301 0.462737 F\n0.250730 0.240900 0.847128 F\n0.750730 0.759100 0.652872 F\n0.749270 0.759100 0.152872 F\n0.249270 0.240900 0.347128 F\n0.326023 0.230414 0.058415 F\n0.826023 0.769586 0.441585 F\n0.673977 0.769586 0.941585 F\n0.173977 0.230414 0.558415 F\n0.990335 0.827785 0.901177 F\n0.490335 0.172215 0.598823 F\n0.009665 0.172215 0.098823 F\n0.509665 0.827785 0.401177 F\n0.966002 0.684811 0.720970 F\n0.466002 0.315189 0.779030 F\n0.033998 0.315189 0.279030 F\n0.533998 0.684811 0.220970 F\n0.113944 0.731746 0.817308 F\n0.613944 0.268254 0.682692 F\n0.886056 0.268254 0.182692 F\n0.386056 0.731746 0.317308 F\n0.840205 0.779627 0.810275 F\n0.340205 0.220373 0.689725 F\n0.159795 0.220373 0.189725 F\n0.659795 0.779627 0.310275 F\n0.950011 0.663728 0.873836 F\n0.450011 0.336272 0.626164 F\n0.049989 0.336272 0.126164 F\n0.549989 0.663728 0.373836 F\n0.000763 0.851840 0.746986 F\n0.500763 0.148160 0.753014 F\n0.999237 0.148160 0.253014 F\n0.499237 0.851840 0.246986 F\n0.613569 0.987866 0.473511 Se\n0.113569 0.012134 0.026489 Se\n0.386431 0.012134 0.526489 Se\n0.886431 0.987866 0.973511 Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
"formula_anonymous": "A4B9C39",
"energy": -1024.93168621,
"energy_per_atom": -4.927556183701923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -945.3076862100002,
"band_gap": 1.9267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
"id": "mp-1204230",
"created_at": "2022-09-04T14:39:48.728886Z",
"structure_string": "Sr64 Ga32 O112\n1.0\n13.180000 0.000000 -0.157675\n0.000000 15.929532 0.000000\n-0.011654 0.000000 16.000319\nSr Ga O\n64 32 112\ndirect\n0.430606 0.128934 0.329416 Sr\n0.430606 0.871066 0.829416 Sr\n0.446741 0.126888 0.083695 Sr\n0.446741 0.873112 0.583695 Sr\n0.599719 0.988087 0.218245 Sr\n0.599719 0.011913 0.718245 Sr\n0.749331 0.115270 0.082694 Sr\n0.749331 0.884730 0.582694 Sr\n0.758189 0.357495 0.054112 Sr\n0.758189 0.642505 0.554112 Sr\n0.141668 0.109087 0.081145 Sr\n0.141668 0.890913 0.581145 Sr\n0.443186 0.370448 0.332904 Sr\n0.443186 0.629552 0.832904 Sr\n0.102355 0.122928 0.332100 Sr\n0.102355 0.877072 0.832100 Sr\n0.432111 0.384368 0.819853 Sr\n0.432111 0.615632 0.319853 Sr\n0.592646 0.479048 0.202603 Sr\n0.592646 0.520952 0.702603 Sr\n0.084438 0.348821 0.324737 Sr\n0.084438 0.651179 0.824737 Sr\n0.770926 0.620963 0.085923 Sr\n0.770926 0.379037 0.585923 Sr\n0.777932 0.336678 0.333548 Sr\n0.777932 0.663322 0.833548 Sr\n0.937819 0.497390 0.954597 Sr\n0.937819 0.502610 0.454597 Sr\n0.755408 0.402141 0.821788 Sr\n0.755408 0.597859 0.321788 Sr\n0.258590 0.252249 0.942882 Sr\n0.258590 0.747751 0.442882 Sr\n0.749923 0.172505 0.858352 Sr\n0.749923 0.827495 0.358352 Sr\n0.131993 0.370991 0.096773 Sr\n0.131993 0.629009 0.596773 Sr\n0.942651 0.233972 0.153025 Sr\n0.942651 0.766028 0.653025 Sr\n0.947173 0.256927 0.726636 Sr\n0.947173 0.743073 0.226636 Sr\n0.453340 0.869553 0.073309 Sr\n0.453340 0.130447 0.573309 Sr\n0.461041 0.625591 0.075401 Sr\n0.461041 0.374409 0.575401 Sr\n0.089340 0.366789 0.569543 Sr\n0.089340 0.633211 0.069543 Sr\n0.286713 0.252751 0.462039 Sr\n0.286713 0.747249 0.962039 Sr\n0.773240 0.880869 0.059959 Sr\n0.773240 0.119131 0.559959 Sr\n0.114496 0.103651 0.785589 Sr\n0.114496 0.896349 0.285589 Sr\n0.097630 0.432052 0.807531 Sr\n0.097630 0.567948 0.307531 Sr\n0.088206 0.879683 0.063548 Sr\n0.088206 0.120317 0.563548 Sr\n0.429451 0.125349 0.835818 Sr\n0.429451 0.874651 0.335818 Sr\n0.808278 0.888761 0.827225 Sr\n0.808278 0.111239 0.327225 Sr\n0.418469 0.383544 0.058772 Sr\n0.418469 0.616456 0.558772 Sr\n0.943815 0.037732 0.943500 Sr\n0.943815 0.962268 0.443500 Sr\n0.620846 0.245812 0.194052 Ga\n0.620846 0.754188 0.694052 Ga\n0.617432 0.017901 0.951389 Ga\n0.617432 0.982099 0.451389 Ga\n0.575496 0.254109 0.967603 Ga\n0.575496 0.745891 0.467603 Ga\n0.253854 0.265126 0.698289 Ga\n0.253854 0.734874 0.198289 Ga\n0.261142 0.000100 0.441413 Ga\n0.261142 -0.000100 0.941413 Ga\n0.963297 0.255414 0.940790 Ga\n0.963297 0.744586 0.440790 Ga\n0.250198 0.512417 0.962964 Ga\n0.250198 0.487583 0.462964 Ga\n0.274803 0.506707 0.192349 Ga\n0.274803 0.493293 0.692349 Ga\n0.912127 0.479626 0.193891 Ga\n0.912127 0.520374 0.693891 Ga\n0.919790 0.995904 0.189052 Ga\n0.919790 0.004096 0.689052 Ga\n0.611370 0.251663 0.466734 Ga\n0.611370 0.748337 0.966734 Ga\n0.261634 0.234830 0.204738 Ga\n0.261634 0.765170 0.704738 Ga\n0.627822 0.743726 0.198732 Ga\n0.627822 0.256273 0.698732 Ga\n0.291730 0.006712 0.207602 Ga\n0.291730 0.993288 0.707602 Ga\n0.952608 0.763425 0.940518 Ga\n0.952608 0.236575 0.440518 Ga\n0.621036 0.514552 0.955670 Ga\n0.621036 0.485448 0.455670 Ga\n0.763009 0.233518 0.189708 O\n0.763009 0.766482 0.689708 O\n0.602093 0.335758 0.263089 O\n0.602093 0.664242 0.763089 O\n0.559497 0.142632 0.208408 O\n0.559497 0.857368 0.708408 O\n0.577060 0.284264 0.083541 O\n0.577060 0.715736 0.583541 O\n0.759982 0.488302 0.961084 O\n0.759982 0.511698 0.461084 O\n0.118564 0.230218 0.208294 O\n0.118564 0.769782 0.708294 O\n0.120553 0.002621 0.957389 O\n0.120553 0.997379 0.457389 O\n0.597846 0.137212 0.972035 O\n0.597846 0.862788 0.472035 O\n0.600717 0.978135 0.059168 O\n0.600717 0.021865 0.559168 O\n0.270453 0.205307 0.797075 O\n0.270453 0.794693 0.297075 O\n0.533994 0.992365 0.864206 O\n0.533994 0.007635 0.364206 O\n0.100276 0.757835 0.950581 O\n0.100276 0.242165 0.450581 O\n0.082797 0.246650 0.005339 O\n0.082797 0.753350 0.505339 O\n0.445353 0.272932 0.931277 O\n0.445353 0.727068 0.431277 O\n0.170435 0.444461 0.236840 O\n0.170435 0.555539 0.736840 O\n0.951735 0.075495 0.104208 O\n0.951735 0.924505 0.604208 O\n0.974756 0.024095 0.294491 O\n0.974756 0.975905 0.794491 O\n0.264334 0.002560 0.322675 O\n0.264334 0.997440 0.822675 O\n0.305002 0.122359 0.184646 O\n0.305002 0.877641 0.684646 O\n0.946641 0.357752 0.881028 O\n0.946641 0.642248 0.381028 O\n0.417223 0.964862 0.188580 O\n0.417223 0.035138 0.688580 O\n0.959057 0.171963 0.855835 O\n0.959057 0.828037 0.355835 O\n0.119156 0.243855 0.663124 O\n0.119156 0.756145 0.163124 O\n0.311316 0.258875 0.308885 O\n0.311316 0.741125 0.808885 O\n0.767599 0.721536 0.219105 O\n0.767599 0.278464 0.719105 O\n0.932595 0.759636 0.823187 O\n0.932595 0.240364 0.323187 O\n0.777830 0.010670 0.196707 O\n0.777830 0.989330 0.696707 O\n0.971063 0.586406 0.173870 O\n0.971063 0.413594 0.673870 O\n0.114484 0.538035 0.936440 O\n0.114484 0.461965 0.436440 O\n0.926622 0.875204 0.967162 O\n0.926622 0.124796 0.467162 O\n0.407140 0.476356 0.209269 O\n0.407140 0.523644 0.709269 O\n0.852665 0.225414 0.008789 O\n0.852665 0.774586 0.508789 O\n0.722986 0.205803 0.420173 O\n0.722986 0.794197 0.920173 O\n0.680575 0.304486 0.915084 O\n0.680575 0.695514 0.415084 O\n0.936268 0.450283 0.306585 O\n0.936268 0.549717 0.806585 O\n0.770799 0.497180 0.184993 O\n0.770799 0.502820 0.684993 O\n0.565120 0.639693 0.206595 O\n0.565120 0.360307 0.706595 O\n0.477250 0.234189 0.440443 O\n0.477250 0.765811 0.940443 O\n0.346186 0.255354 0.612700 O\n0.346186 0.744646 0.112700 O\n0.944326 0.398483 0.111547 O\n0.944326 0.601517 0.611547 O\n0.943441 0.884254 0.160824 O\n0.943441 0.115746 0.660824 O\n0.312735 0.898149 0.477941 O\n0.312735 0.101851 0.977941 O\n0.295565 0.282548 0.103548 O\n0.295565 0.717452 0.603548 O\n0.624279 0.777794 0.083702 O\n0.624279 0.222206 0.583702 O\n0.255519 0.382060 0.731032 O\n0.255519 0.617940 0.231032 O\n0.564801 0.489186 0.853935 O\n0.564801 0.510814 0.353935 O\n0.591957 0.836062 0.261214 O\n0.591957 0.163938 0.761214 O\n0.341977 0.598047 0.954555 O\n0.341977 0.401953 0.454555 O\n0.283967 0.405655 0.928320 O\n0.283967 0.594345 0.428320 O\n0.555658 0.484746 0.052344 O\n0.555658 0.515254 0.552344 O\n0.236701 0.499841 0.080075 O\n0.236701 0.500159 0.580075 O\n0.170424 0.975233 0.160880 O\n0.170424 0.024767 0.660880 O\n0.630455 0.632299 0.973231 O\n0.630455 0.367701 0.473231 O\n0.758708 0.019571 0.933251 O\n0.758708 0.980429 0.433251 O\n0.911896 0.664823 0.994084 O\n0.911896 0.335177 0.494084 O\n0.314250 0.102225 0.470359 O\n0.314250 0.897775 0.970359 O\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 4.760645781069295,
"density_atomic": 0.06191844640883417,
"volume": 3359.2574113798137,
"volume_molar": 9.725923548270416,
"formula_full": "Sr64 Ga32 O112",
"formula_reduced": "Sr4Ga2O7",
"formula_anonymous": "A2B4C7",
"energy": -1352.44487413,
"energy_per_atom": -6.502138817932693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1275.50087413,
"band_gap": 2.9684000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.295000Z",
"spacegroup": 7
},
{
"id": "mp-14673",
"created_at": "2022-09-04T14:39:12.547312Z",
"structure_string": "Sb36 S16 F156\n1.0\n13.495575 0.000000 0.000000\n0.000000 15.893698 -0.402970\n0.000000 0.043867 17.322779\nF S Sb\n156 16 36\ndirect\n0.479385 0.932800 0.968824 F\n0.979385 0.067200 0.531176 F\n0.520615 0.067200 0.031176 F\n0.020615 0.932800 0.468824 F\n0.676938 0.991908 0.952825 F\n0.176938 0.008092 0.547175 F\n0.323062 0.008092 0.047175 F\n0.823062 0.991908 0.452825 F\n0.519155 0.565587 0.968263 F\n0.019155 0.434413 0.531737 F\n0.480845 0.434413 0.031737 F\n0.980845 0.565587 0.468263 F\n0.317337 0.505743 0.966374 F\n0.817337 0.494257 0.533626 F\n0.682663 0.494257 0.033626 F\n0.182663 0.505743 0.466374 F\n0.568369 0.911892 0.834528 F\n0.068369 0.088108 0.665472 F\n0.431631 0.088108 0.165472 F\n0.931631 0.911892 0.334528 F\n0.552615 0.830918 0.693587 F\n0.052615 0.169082 0.806413 F\n0.447385 0.169082 0.306413 F\n0.947385 0.830918 0.193587 F\n0.490758 0.749285 0.823552 F\n0.990758 0.250715 0.676448 F\n0.509242 0.250715 0.176448 F\n0.009242 0.749285 0.323552 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0.733165 Sb\n0.280223 0.968138 0.766835 Sb\n0.219777 0.968138 0.266835 Sb\n0.719777 0.031862 0.233165 Sb\n0.717285 0.269146 0.942150 Sb\n0.217285 0.730854 0.557850 Sb\n0.282715 0.730854 0.057850 Sb\n0.782715 0.269146 0.442150 Sb\n0.278593 0.232684 0.953120 Sb\n0.778593 0.767316 0.546880 Sb\n0.721407 0.767316 0.046880 Sb\n0.221408 0.232684 0.453120 Sb\n0.981196 0.754653 0.814319 Sb\n0.481196 0.245347 0.685681 Sb\n0.018804 0.245347 0.185681 Sb\n0.518804 0.754653 0.314319 Sb\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:32.056000Z",
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},
{
"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 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C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cl-H-N-O-P-Sn",
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"density_atomic": 0.07612659689243471,
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"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
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"energy": -1079.50377036,
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"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:41:36.205129Z",
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H\n0.700886 0.247134 0.343164 H\n0.700886 0.252866 0.843164 H\n0.066354 0.599661 0.723861 Rh\n0.066354 0.900339 0.223861 Rh\n0.933646 0.400339 0.276139 Rh\n0.933646 0.099661 0.776139 Rh\n0.328155 0.750785 0.818147 Rh\n0.328155 0.749215 0.318147 Rh\n0.671845 0.249215 0.181853 Rh\n0.671845 0.250785 0.681853 Rh\n0.036983 0.701551 0.614160 N\n0.036983 0.798449 0.114160 N\n0.963017 0.298449 0.385840 N\n0.963017 0.201551 0.885840 N\n0.054967 0.429088 0.661218 N\n0.054967 0.070912 0.161218 N\n0.945033 0.570912 0.338782 N\n0.945033 0.929088 0.838782 N\n0.878247 0.589252 0.686888 N\n0.878247 0.910748 0.186888 N\n0.121753 0.410748 0.313112 N\n0.121753 0.089252 0.813112 N\n0.088694 0.493847 0.831261 N\n0.088694 0.006153 0.331261 N\n0.911306 0.506153 0.168739 N\n0.911306 0.993847 0.668739 N\n0.316899 0.698110 0.929022 N\n0.316899 0.801890 0.429022 N\n0.683101 0.301890 0.070978 N\n0.683101 0.198110 0.570978 N\n0.501177 0.667081 0.865960 N\n0.501177 0.832919 0.365960 N\n0.498823 0.332919 0.134040 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0.743033 O\n0.143539 0.460743 0.525887 O\n0.143539 0.039257 0.025887 O\n0.856461 0.539257 0.474113 O\n0.856461 0.960743 0.974113 O\n0.313252 0.465536 0.496628 O\n0.313252 0.034464 0.996628 O\n0.686748 0.534464 0.503372 O\n0.686748 0.965536 0.003372 O\n0.344610 0.470999 0.641284 O\n0.344610 0.029001 0.141284 O\n0.655390 0.529001 0.358716 O\n0.655390 0.970999 0.858716 O\n0.257013 0.644487 0.549378 O\n0.257013 0.855513 0.049378 O\n0.742987 0.355513 0.450622 O\n0.742987 0.144487 0.950622 O\n0.903684 0.645091 0.874447 O\n0.903684 0.854909 0.374447 O\n0.096316 0.354909 0.125553 O\n0.096316 0.145091 0.625553 O\n0.700349 0.572411 0.819475 O\n0.700349 0.927589 0.319475 O\n0.299651 0.427589 0.180525 O\n0.299651 0.072411 0.680525 O\n0.802983 0.650500 0.962741 O\n0.802983 0.849500 0.462741 O\n0.197017 0.349500 0.037259 O\n0.197017 0.150500 0.537259 O\n0.861807 0.458102 0.927666 O\n0.861807 0.041898 0.427666 O\n0.138193 0.541898 0.072334 O\n0.138193 0.958102 0.572334 O\n0.445658 0.212549 0.919665 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"elements": [
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"updated_at": "2021-11-28T01:35:29.604000Z",
"spacegroup": 14
},
{
"id": "mp-1204113",
"created_at": "2022-09-04T14:47:05.656436Z",
"structure_string": "H96 C32 Se24 Br48 N8\n1.0\n12.987298 0.000000 -2.669208\n0.000000 17.446331 0.000000\n0.003467 0.000000 17.547837\nH C Se Br N\n96 32 24 48 8\ndirect\n0.417865 0.206230 0.551418 H\n0.582135 0.706230 0.948582 H\n0.582135 0.793770 0.448582 H\n0.417865 0.293770 0.051418 H\n0.524617 0.168624 0.514104 H\n0.475383 0.668624 0.985896 H\n0.475383 0.831376 0.485896 H\n0.524617 0.331376 0.014104 H\n0.493261 0.128864 0.600806 H\n0.506739 0.628864 0.899194 H\n0.506739 0.871136 0.399194 H\n0.493261 0.371136 0.100806 H\n0.487909 0.334884 0.554447 H\n0.512091 0.834884 0.945553 H\n0.512091 0.665116 0.445553 H\n0.487909 0.165116 0.054447 H\n0.616543 0.353372 0.606351 H\n0.383457 0.853372 0.893649 H\n0.383457 0.646628 0.393649 H\n0.616543 0.146628 0.106351 H\n0.595617 0.299661 0.517275 H\n0.404383 0.799661 0.982725 H\n0.404383 0.700339 0.482725 H\n0.595617 0.200339 0.017275 H\n0.446323 0.275036 0.672979 H\n0.553677 0.775036 0.827021 H\n0.553677 0.724964 0.327021 H\n0.446323 0.224964 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H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
"nsites": 208,
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"elements": [
"H",
"C",
"Se",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Se",
"density": 2.640880063107955,
"density_atomic": 0.05231174350994057,
"volume": 3976.162636607107,
"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
"formula_anonymous": "AB3C4D6E12",
"energy": -918.05178441,
"energy_per_atom": -4.4137105019711536,
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"band_gap": 1.1772,
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"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
}
]
}