HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=17",
"results": [
{
"id": "mp-1197560",
"created_at": "2022-09-04T14:40:44.119008Z",
"structure_string": "Ga32 Sb28 Te32 Cl116\n1.0\n0.000000 10.896948 0.000000\n16.895745 0.000000 -8.022163\n-16.893439 0.000000 -29.951107\nGa Sb Te Cl\n32 28 32 116\ndirect\n0.753148 0.871526 0.489970 Ga\n0.253148 0.628474 0.010030 Ga\n0.246852 0.128474 0.510030 Ga\n0.746852 0.371526 0.989970 Ga\n0.257209 0.666500 0.223438 Ga\n0.757209 0.833500 0.276562 Ga\n0.742791 0.333500 0.776562 Ga\n0.242791 0.166500 0.723438 Ga\n0.627192 0.476358 0.335937 Ga\n0.127192 0.023642 0.164063 Ga\n0.372808 0.523642 0.664063 Ga\n0.872808 0.976358 0.835937 Ga\n0.759044 0.561812 0.433993 Ga\n0.259044 0.938188 0.066007 Ga\n0.240956 0.438188 0.566007 Ga\n0.740956 0.061812 0.933993 Ga\n0.062918 0.259541 0.082187 Ga\n0.562918 0.240459 0.417813 Ga\n0.937082 0.740460 0.917813 Ga\n0.437082 0.759540 0.582187 Ga\n0.431569 0.267151 0.083176 Ga\n0.931569 0.232849 0.416824 Ga\n0.568431 0.732849 0.916824 Ga\n0.068431 0.767151 0.583176 Ga\n0.243214 0.365735 0.241960 Ga\n0.743214 0.134265 0.258040 Ga\n0.756786 0.634265 0.758040 Ga\n0.256786 0.865735 0.741960 Ga\n0.085845 0.449937 0.333399 Ga\n0.585845 0.050063 0.166601 Ga\n0.914155 0.550063 0.666601 Ga\n0.414155 0.949937 0.833399 Ga\n0.262541 0.870342 0.378502 Sb\n0.762541 0.629658 0.121498 Sb\n0.737459 0.129658 0.621498 Sb\n0.237459 0.370342 0.878502 Sb\n0.069566 0.975970 0.292146 Sb\n0.569566 0.524030 0.207854 Sb\n0.930434 0.024030 0.707854 Sb\n0.430434 0.475970 0.792146 Sb\n0.257083 0.092928 0.380006 Sb\n0.757083 0.407072 0.119994 Sb\n0.742917 0.907072 0.619994 Sb\n0.242917 0.592928 0.880006 Sb\n0.439335 0.981124 0.290197 Sb\n0.939335 0.518876 0.209803 Sb\n0.560665 0.018876 0.709803 Sb\n0.060665 0.481124 0.790197 Sb\n0.445125 0.726737 0.449237 Sb\n0.945125 0.773263 0.050763 Sb\n0.554875 0.273263 0.550763 Sb\n0.054875 0.226737 0.949237 Sb\n0.254865 0.654639 0.351124 Sb\n0.754865 0.845361 0.148876 Sb\n0.745135 0.345361 0.648876 Sb\n0.245135 0.154639 0.851124 Sb\n0.066071 0.729963 0.449438 Sb\n0.566071 0.770037 0.050562 Sb\n0.933929 0.270037 0.550562 Sb\n0.433929 0.229963 0.949438 Sb\n0.258935 0.863436 0.292111 Te\n0.758935 0.636564 0.207889 Te\n0.741065 0.136564 0.707889 Te\n0.241065 0.363436 0.792111 Te\n0.250080 0.090688 0.293922 Te\n0.750080 0.409312 0.206078 Te\n0.749920 0.909312 0.706078 Te\n0.249920 0.590688 0.793922 Te\n0.056083 0.991227 0.375177 Te\n0.556083 0.508773 0.124823 Te\n0.943917 0.008773 0.624823 Te\n0.443917 0.491227 0.875177 Te\n0.464078 0.994857 0.372293 Te\n0.964078 0.505143 0.127707 Te\n0.535922 0.005143 0.627707 Te\n0.035922 0.494857 0.872293 Te\n0.455845 0.755247 0.366623 Te\n0.955845 0.744753 0.133377 Te\n0.544155 0.244753 0.633377 Te\n0.044155 0.255247 0.866623 Te\n0.252478 0.618495 0.432499 Te\n0.752478 0.881505 0.067501 Te\n0.747522 0.381505 0.567501 Te\n0.247522 0.118495 0.932499 Te\n0.257729 0.827903 0.470363 Te\n0.757729 0.672097 0.029637 Te\n0.742271 0.172097 0.529637 Te\n0.242271 0.327903 0.970363 Te\n0.062358 0.759902 0.366415 Te\n0.562358 0.740098 0.133585 Te\n0.937642 0.240098 0.633585 Te\n0.437642 0.259902 0.866415 Te\n0.754927 0.770498 0.517101 Cl\n0.254927 0.729502 0.982899 Cl\n0.245073 0.229502 0.482899 Cl\n0.745073 0.270498 0.017101 Cl\n0.918036 0.880722 0.452276 Cl\n0.418036 0.619278 0.047724 Cl\n0.081964 0.119278 0.547724 Cl\n0.581964 0.380722 0.952276 Cl\n0.590551 0.878758 0.451083 Cl\n0.090551 0.621242 0.048917 Cl\n0.409449 0.121242 0.548917 Cl\n0.909449 0.378758 0.951083 Cl\n0.748644 0.965802 0.533315 Cl\n0.248644 0.534198 0.966685 Cl\n0.251356 0.034198 0.466685 Cl\n0.751356 0.465802 0.033315 Cl\n0.418140 0.662385 0.262666 Cl\n0.918140 0.837615 0.237334 Cl\n0.581860 0.337615 0.737334 Cl\n0.081860 0.162385 0.762666 Cl\n0.263895 0.760925 0.190307 Cl\n0.763895 0.739075 0.309693 Cl\n0.736105 0.239075 0.809693 Cl\n0.236105 0.260925 0.690307 Cl\n0.256753 0.567914 0.183726 Cl\n0.756753 0.932086 0.316274 Cl\n0.743247 0.432086 0.816274 Cl\n0.243247 0.067914 0.683726 Cl\n0.091160 0.667197 0.260332 Cl\n0.591160 0.832803 0.239668 Cl\n0.908840 0.332803 0.739668 Cl\n0.408840 0.167197 0.760332 Cl\n0.756831 0.460423 0.387962 Cl\n0.256831 0.039577 0.112038 Cl\n0.243169 0.539577 0.612038 Cl\n0.743169 0.960423 0.887962 Cl\n0.719987 0.545024 0.295398 Cl\n0.219987 0.954976 0.204602 Cl\n0.280013 0.454976 0.704602 Cl\n0.780013 0.045024 0.795398 Cl\n0.472797 0.534999 0.364138 Cl\n0.972797 0.965001 0.135862 Cl\n0.527203 0.465001 0.635862 Cl\n0.027203 0.034999 0.864138 Cl\n0.583521 0.373673 0.307313 Cl\n0.083521 0.126327 0.192687 Cl\n0.416479 0.626327 0.692687 Cl\n0.916479 0.873673 0.807313 Cl\n0.751830 0.659156 0.402532 Cl\n0.251830 0.840844 0.097468 Cl\n0.248170 0.340844 0.597468 Cl\n0.748170 0.159156 0.902532 Cl\n0.599780 0.550360 0.470433 Cl\n0.099780 0.949640 0.029567 Cl\n0.400220 0.449640 0.529567 Cl\n0.900220 0.050360 0.970433 Cl\n0.936077 0.549276 0.461591 Cl\n0.436077 0.950724 0.038409 Cl\n0.063923 0.450724 0.538409 Cl\n0.563923 0.049276 0.961591 Cl\n0.246431 0.265762 0.118198 Cl\n0.746431 0.234238 0.381802 Cl\n0.753569 0.734238 0.881802 Cl\n0.253569 0.765762 0.618198 Cl\n0.046106 0.360805 0.054743 Cl\n0.546106 0.139195 0.445257 Cl\n0.953894 0.639195 0.945257 Cl\n0.453894 0.860805 0.554743 Cl\n0.082176 0.167340 0.040349 Cl\n0.582176 0.332660 0.459651 Cl\n0.917824 0.832660 0.959651 Cl\n0.417824 0.667340 0.540349 Cl\n0.921452 0.249988 0.125932 Cl\n0.421452 0.250012 0.374068 Cl\n0.078548 0.750012 0.874068 Cl\n0.578548 0.749988 0.625932 Cl\n0.567815 0.267768 0.129606 Cl\n0.067815 0.232232 0.370394 Cl\n0.432185 0.732232 0.870394 Cl\n0.932185 0.767768 0.629606 Cl\n0.429423 0.172454 0.042699 Cl\n0.929423 0.327546 0.457301 Cl\n0.570577 0.827546 0.957301 Cl\n0.070577 0.672454 0.542699 Cl\n0.438341 0.366999 0.054306 Cl\n0.938341 0.133001 0.445694 Cl\n0.561659 0.633001 0.945694 Cl\n0.061659 0.866999 0.554306 Cl\n0.226303 0.471712 0.281637 Cl\n0.726303 0.028288 0.218363 Cl\n0.773697 0.528288 0.718363 Cl\n0.273697 0.971712 0.781637 Cl\n0.082395 0.363768 0.203332 Cl\n0.582395 0.136232 0.296668 Cl\n0.917605 0.636232 0.796668 Cl\n0.417605 0.863768 0.703332 Cl\n0.407953 0.377117 0.206069 Cl\n0.907953 0.122883 0.293931 Cl\n0.592047 0.622883 0.793931 Cl\n0.092047 0.877117 0.706069 Cl\n0.253526 0.281586 0.281192 Cl\n0.753526 0.218414 0.218808 Cl\n0.746474 0.718414 0.718808 Cl\n0.246474 0.781586 0.781192 Cl\n0.016517 0.560624 0.346805 Cl\n0.516517 0.939376 0.153195 Cl\n0.983483 0.439376 0.653195 Cl\n0.483483 0.060624 0.846805 Cl\n0.948451 0.382162 0.304818 Cl\n0.448451 0.117838 0.195182 Cl\n0.051549 0.617838 0.695182 Cl\n0.551549 0.882162 0.804818 Cl\n0.192890 0.417180 0.381091 Cl\n0.692890 0.082820 0.118909 Cl\n0.807110 0.582820 0.618909 Cl\n0.307110 0.917180 0.881091 Cl\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Sb-Te",
"density": 3.2863748540821387,
"density_atomic": 0.029751963690190876,
"volume": 6991.135179039524,
"volume_molar": 20.24115390402107,
"formula_full": "Ga32 Sb28 Te32 Cl116",
"formula_reduced": "Ga8Sb7Te8Cl29",
"formula_anonymous": "A7B8C8D29",
"energy": -786.0791190699999,
"energy_per_atom": -3.7792265339903843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -701.35111907,
"band_gap": 1.4718999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.605000Z",
"spacegroup": 14
},
{
"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,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.16034489,
"band_gap": 3.0961000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.985000Z",
"spacegroup": 14
},
{
"id": "mp-1199530",
"created_at": "2022-09-04T14:46:03.172966Z",
"structure_string": "Cu8 H96 C24 S24 I8 N48\n1.0\n14.440857 0.000000 0.000000\n0.000000 14.440857 0.000000\n0.000000 0.000000 14.383368\nCu H C S I N\n8 96 24 24 8 48\ndirect\n0.526337 0.862941 0.328901 Cu\n0.473663 0.137059 0.828901 Cu\n0.362941 0.973663 0.578901 Cu\n0.637059 0.026337 0.078901 Cu\n0.137059 0.473663 0.171099 Cu\n0.862941 0.526337 0.671099 Cu\n0.973663 0.362941 0.421099 Cu\n0.026337 0.637059 0.921099 Cu\n0.744206 0.917143 0.528344 H\n0.255794 0.082857 0.028344 H\n0.417143 0.755794 0.778344 H\n0.582857 0.244206 0.278344 H\n0.082857 0.255794 0.971656 H\n0.917143 0.744206 0.471656 H\n0.755794 0.417143 0.221656 H\n0.244206 0.582857 0.721656 H\n0.680318 0.862581 0.438059 H\n0.319682 0.137419 0.938059 H\n0.362581 0.819682 0.688059 H\n0.637419 0.180318 0.188059 H\n0.137419 0.319682 0.061941 H\n0.862581 0.680318 0.561941 H\n0.819682 0.362581 0.311941 H\n0.180318 0.637419 0.811941 H\n0.672170 0.991250 0.643395 H\n0.327830 0.008750 0.143395 H\n0.491250 0.827830 0.893395 H\n0.508750 0.172170 0.393395 H\n0.008750 0.327830 0.856605 H\n0.991250 0.672170 0.356605 H\n0.827830 0.491250 0.106605 H\n0.172170 0.508750 0.606605 H\n0.550321 0.998529 0.649198 H\n0.449679 0.001471 0.149198 H\n0.498529 0.949679 0.899198 H\n0.501471 0.050321 0.399198 H\n0.001471 0.449679 0.850802 H\n0.998529 0.550321 0.350802 H\n0.949679 0.498529 0.100802 H\n0.050321 0.501471 0.600802 H\n0.348382 0.734489 0.035053 H\n0.651618 0.265511 0.535053 H\n0.234489 0.151618 0.285053 H\n0.765511 0.848382 0.785053 H\n0.265511 0.651618 0.464947 H\n0.734489 0.348382 0.964947 H\n0.151618 0.234489 0.714947 H\n0.848382 0.765511 0.214947 H\n0.273782 0.787395 0.115069 H\n0.726218 0.212605 0.615069 H\n0.287395 0.226218 0.365069 H\n0.712605 0.773782 0.865069 H\n0.212605 0.726218 0.384931 H\n0.787395 0.273782 0.884931 H\n0.226218 0.287395 0.634931 H\n0.773782 0.712605 0.134931 H\n0.500352 0.713160 0.069447 H\n0.499648 0.286840 0.569447 H\n0.213160 0.999648 0.319447 H\n0.786840 0.000352 0.819447 H\n0.286840 0.499648 0.430553 H\n0.713160 0.500352 0.930553 H\n0.999648 0.213160 0.680553 H\n0.000352 0.786840 0.180553 H\n0.544803 0.749112 0.178468 H\n0.455197 0.250888 0.678468 H\n0.249112 0.955197 0.428468 H\n0.750888 0.044803 0.928468 H\n0.250888 0.455197 0.321532 H\n0.749112 0.544803 0.821532 H\n0.955197 0.249112 0.571532 H\n0.044803 0.750888 0.071532 H\n0.498376 0.569025 0.384984 H\n0.501624 0.430975 0.884984 H\n0.069025 0.001624 0.634984 H\n0.930975 0.998376 0.134984 H\n0.430975 0.501624 0.115016 H\n0.569025 0.498376 0.615016 H\n0.001624 0.069025 0.365016 H\n0.998376 0.930975 0.865016 H\n0.471407 0.682805 0.348429 H\n0.528593 0.317195 0.848429 H\n0.182805 0.028593 0.598429 H\n0.817195 0.971407 0.098429 H\n0.317195 0.528593 0.151571 H\n0.682805 0.471407 0.651571 H\n0.028593 0.182805 0.401571 H\n0.971407 0.817195 0.901571 H\n0.647640 0.520800 0.391620 H\n0.352360 0.479200 0.891620 H\n0.020800 0.852360 0.641620 H\n0.979200 0.147640 0.141620 H\n0.479200 0.352360 0.108380 H\n0.520800 0.647640 0.608380 H\n0.852360 0.020800 0.358380 H\n0.147640 0.979200 0.858380 H\n0.738276 0.597891 0.367314 H\n0.261724 0.402109 0.867314 H\n0.097891 0.761724 0.617314 H\n0.902109 0.238276 0.117314 H\n0.402109 0.261724 0.132686 H\n0.597891 0.738276 0.632686 H\n0.761724 0.097891 0.382686 H\n0.238276 0.902109 0.882686 H\n0.603192 0.930939 0.535200 C\n0.396808 0.069061 0.035200 C\n0.430939 0.896808 0.785200 C\n0.569061 0.103192 0.285200 C\n0.069061 0.396808 0.964800 C\n0.930939 0.603192 0.464800 C\n0.896808 0.430939 0.214800 C\n0.103192 0.569061 0.714800 C\n0.408006 0.776232 0.158164 C\n0.591994 0.223768 0.658164 C\n0.276232 0.091994 0.408164 C\n0.723768 0.908006 0.908164 C\n0.223768 0.591994 0.341836 C\n0.776232 0.408006 0.841836 C\n0.091994 0.276232 0.591836 C\n0.908006 0.723768 0.091836 C\n0.608926 0.653005 0.355092 C\n0.391074 0.346995 0.855092 C\n0.153005 0.891074 0.605092 C\n0.846995 0.108926 0.105092 C\n0.346995 0.391074 0.144908 C\n0.653005 0.608926 0.644908 C\n0.891074 0.153005 0.394908 C\n0.108926 0.846995 0.894908 C\n0.497037 0.906537 0.484367 S\n0.502963 0.093463 0.984367 S\n0.406537 0.002963 0.734367 S\n0.593463 0.997037 0.234367 S\n0.093463 0.502963 0.015633 S\n0.906537 0.497037 0.515633 S\n0.002963 0.406537 0.265633 S\n0.997037 0.593463 0.765633 S\n0.387503 0.826657 0.264482 S\n0.612497 0.173343 0.764482 S\n0.326657 0.112497 0.514482 S\n0.673343 0.887503 0.014482 S\n0.173343 0.612497 0.235518 S\n0.826657 0.387503 0.735518 S\n0.112497 0.326657 0.485518 S\n0.887503 0.673343 0.985518 S\n0.647621 0.758778 0.315185 S\n0.352379 0.241222 0.815185 S\n0.258778 0.852379 0.565185 S\n0.741222 0.147621 0.065185 S\n0.241222 0.352379 0.184815 S\n0.758778 0.647621 0.684815 S\n0.852379 0.258778 0.434815 S\n0.147621 0.741222 0.934815 S\n0.968602 0.864967 0.346252 I\n0.031398 0.135033 0.846252 I\n0.364967 0.531398 0.596252 I\n0.635033 0.468602 0.096252 I\n0.135033 0.031398 0.153748 I\n0.864967 0.968602 0.653748 I\n0.531398 0.364967 0.403748 I\n0.468602 0.635033 0.903748 I\n0.682489 0.905147 0.494684 N\n0.317511 0.094853 0.994684 N\n0.405147 0.817511 0.744684 N\n0.594853 0.182489 0.244684 N\n0.094853 0.317511 0.005316 N\n0.905147 0.682489 0.505316 N\n0.817511 0.405147 0.255316 N\n0.182489 0.594853 0.755316 N\n0.608633 0.976088 0.615823 N\n0.391367 0.023912 0.115823 N\n0.476088 0.891367 0.865823 N\n0.523912 0.108633 0.365823 N\n0.023912 0.391367 0.884177 N\n0.976088 0.608633 0.384177 N\n0.891367 0.476088 0.134177 N\n0.108633 0.523912 0.634177 N\n0.338587 0.767677 0.096902 N\n0.661413 0.232323 0.596902 N\n0.267677 0.161413 0.346902 N\n0.732323 0.838587 0.846902 N\n0.232323 0.661413 0.403098 N\n0.767677 0.338587 0.903098 N\n0.161413 0.267677 0.653098 N\n0.838587 0.732323 0.153098 N\n0.491202 0.744830 0.132553 N\n0.508798 0.255170 0.632553 N\n0.244830 0.008798 0.382553 N\n0.755170 0.991202 0.882553 N\n0.255170 0.508798 0.367447 N\n0.744830 0.491202 0.867447 N\n0.008798 0.244830 0.617447 N\n0.991202 0.755170 0.117447 N\n0.519197 0.633687 0.365596 N\n0.480803 0.366313 0.865596 N\n0.133687 0.980803 0.615596 N\n0.866313 0.019197 0.115596 N\n0.366313 0.480803 0.134404 N\n0.633687 0.519197 0.634404 N\n0.980803 0.133687 0.384404 N\n0.019197 0.866313 0.884404 N\n0.669857 0.586272 0.376015 N\n0.330143 0.413728 0.876015 N\n0.086272 0.830143 0.626015 N\n0.913728 0.169857 0.126015 N\n0.413728 0.330143 0.123985 N\n0.586272 0.669857 0.623985 N\n0.830143 0.086272 0.373985 N\n0.169857 0.913728 0.873985 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.8548669505079496,
"density_atomic": 0.06934526434722292,
"volume": 2999.483843027989,
"volume_molar": 8.684285533682834,
"formula_full": "Cu8 H96 C24 S24 I8 N48",
"formula_reduced": "CuH12C3S3IN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1174.19890748,
"energy_per_atom": -5.645187055192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1141.76690748,
"band_gap": 2.7435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.763000Z",
"spacegroup": 96
},
{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"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,
"formation_energy_per_atom": null,
"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-1199396",
"created_at": "2022-09-04T14:48:28.821808Z",
"structure_string": "Cu8 H96 C24 S24 N48 Cl8\n1.0\n13.840143 0.000000 0.000000\n0.000000 13.840143 0.000000\n0.000000 -0.000000 13.984672\nCu H C S N Cl\n8 96 24 24 48 8\ndirect\n0.471384 0.152564 0.338697 Cu\n0.528616 0.847436 0.838697 Cu\n0.652564 0.028616 0.588697 Cu\n0.347436 0.971384 0.088697 Cu\n0.847436 0.528616 0.161303 Cu\n0.152564 0.471384 0.661303 Cu\n0.028616 0.652564 0.411303 Cu\n0.971384 0.347436 0.911303 Cu\n0.519747 0.456435 0.375872 H\n0.480253 0.543565 0.875872 H\n0.956435 0.980253 0.625872 H\n0.043565 0.019747 0.125872 H\n0.543565 0.480253 0.124128 H\n0.456435 0.519747 0.624128 H\n0.980253 0.956435 0.374128 H\n0.019747 0.043565 0.874128 H\n0.539116 0.335287 0.340423 H\n0.460884 0.664713 0.840423 H\n0.835287 0.960884 0.590423 H\n0.164713 0.039116 0.090423 H\n0.664713 0.460884 0.159577 H\n0.335287 0.539116 0.659577 H\n0.960884 0.835287 0.409577 H\n0.039116 0.164713 0.909577 H\n0.494619 0.827333 0.404615 H\n0.505381 0.172667 0.904615 H\n0.327333 0.005381 0.654615 H\n0.672667 0.994619 0.154615 H\n0.172667 0.505381 0.095385 H\n0.827333 0.494619 0.595385 H\n0.005381 0.327333 0.345385 H\n0.994619 0.672667 0.845385 H\n0.501413 0.954705 0.406823 H\n0.498587 0.045295 0.906823 H\n0.454705 0.998587 0.656823 H\n0.545295 0.001413 0.156823 H\n0.045295 0.498587 0.093177 H\n0.954705 0.501413 0.593177 H\n0.998587 0.454705 0.343177 H\n0.001413 0.545295 0.843177 H\n0.638730 0.269860 0.020114 H\n0.361270 0.730140 0.520114 H\n0.769860 0.861270 0.270114 H\n0.230140 0.138730 0.770114 H\n0.730140 0.361270 0.479886 H\n0.269860 0.638730 0.979886 H\n0.861270 0.769860 0.729886 H\n0.138730 0.230140 0.229886 H\n0.718748 0.211269 0.098998 H\n0.281252 0.788731 0.598998 H\n0.711269 0.781252 0.348998 H\n0.288731 0.218748 0.848998 H\n0.788731 0.281252 0.401002 H\n0.211269 0.718748 0.901002 H\n0.781252 0.711269 0.651002 H\n0.218748 0.288731 0.151002 H\n0.412639 0.748968 0.292511 H\n0.587361 0.251032 0.792511 H\n0.248968 0.087361 0.542511 H\n0.751032 0.912639 0.042511 H\n0.251032 0.587361 0.207489 H\n0.748968 0.412639 0.707489 H\n0.087361 0.248968 0.457489 H\n0.912639 0.751032 0.957489 H\n0.349952 0.813312 0.201042 H\n0.650048 0.186688 0.701042 H\n0.313312 0.150048 0.451042 H\n0.686688 0.849952 0.951042 H\n0.186688 0.650048 0.298958 H\n0.813312 0.349952 0.798958 H\n0.150048 0.313312 0.548958 H\n0.849952 0.686688 0.048958 H\n0.485135 0.299923 0.064066 H\n0.514865 0.700077 0.564066 H\n0.799923 0.014865 0.314066 H\n0.200077 0.985135 0.814066 H\n0.700077 0.514865 0.435934 H\n0.299923 0.485135 0.935934 H\n0.014865 0.799923 0.685934 H\n0.985135 0.200077 0.185934 H\n0.443446 0.268326 0.180428 H\n0.556554 0.731674 0.680428 H\n0.768326 0.056554 0.430428 H\n0.231674 0.943446 0.930428 H\n0.731674 0.556554 0.319572 H\n0.268326 0.443446 0.819572 H\n0.056554 0.768326 0.569572 H\n0.943446 0.231674 0.069572 H\n0.369035 0.515151 0.396807 H\n0.630965 0.484849 0.896807 H\n0.015151 0.130965 0.646807 H\n0.984849 0.869035 0.146807 H\n0.484849 0.630965 0.103193 H\n0.515151 0.369035 0.603193 H\n0.130965 0.015151 0.353193 H\n0.869035 0.984849 0.853193 H\n0.268352 0.438215 0.386099 H\n0.731648 0.561785 0.886099 H\n0.938215 0.231648 0.636099 H\n0.061784 0.768352 0.136099 H\n0.561785 0.731648 0.113901 H\n0.438215 0.268352 0.613901 H\n0.231648 0.938215 0.363901 H\n0.768352 0.061784 0.863901 H\n0.583839 0.234116 0.152252 C\n0.416161 0.765884 0.652252 C\n0.734116 0.916161 0.402252 C\n0.265884 0.083839 0.902252 C\n0.765884 0.416161 0.347748 C\n0.234116 0.583839 0.847748 C\n0.916161 0.734116 0.597748 C\n0.083839 0.265884 0.097748 C\n0.425745 0.895969 0.294993 C\n0.574255 0.104031 0.794993 C\n0.395969 0.074255 0.544993 C\n0.604031 0.925745 0.044993 C\n0.104031 0.574255 0.205007 C\n0.895969 0.425745 0.705007 C\n0.074255 0.395969 0.455007 C\n0.925745 0.604031 0.955007 C\n0.398011 0.374273 0.358726 C\n0.601989 0.625727 0.858726 C\n0.874273 0.101989 0.608726 C\n0.125727 0.898011 0.108726 C\n0.625727 0.601989 0.141274 C\n0.374273 0.398011 0.641274 C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
"volume_molar": 7.755700094428868,
"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
"formula_reduced": "CuH12C3S3N6Cl",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1185.52114635,
"energy_per_atom": -5.699620895913461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.20914635,
"band_gap": 2.7636000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
"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 F\n0.407067 0.588438 0.845743 F\n0.907067 0.411562 0.654257 F\n0.592933 0.411562 0.154257 F\n0.092933 0.588438 0.345743 F\n0.420754 0.651109 0.700197 F\n0.920754 0.348891 0.799803 F\n0.579246 0.348891 0.299803 F\n0.079246 0.651109 0.200197 F\n0.237213 0.582479 0.758035 F\n0.737213 0.417521 0.741965 F\n0.762787 0.417521 0.241965 F\n0.262787 0.582479 0.258035 F\n0.134723 0.353386 0.749751 F\n0.634723 0.646614 0.750249 F\n0.865277 0.646614 0.250249 F\n0.365277 0.353386 0.249751 F\n0.302864 0.430897 0.807724 F\n0.802864 0.569103 0.692276 F\n0.697136 0.569103 0.192276 F\n0.197136 0.430897 0.307724 F\n0.072307 0.508125 0.701526 F\n0.572307 0.491875 0.798474 F\n0.927693 0.491875 0.298474 F\n0.427693 0.508125 0.201526 F\n0.252361 0.448516 0.658236 F\n0.752361 0.551484 0.841764 F\n0.747639 0.551484 0.341764 F\n0.247639 0.448516 0.158236 F\n0.122632 0.486841 0.850771 F\n0.622632 0.513159 0.649229 F\n0.877368 0.513159 0.149229 F\n0.377368 0.486841 0.350771 F\n0.739145 0.916073 0.749563 F\n0.239145 0.083927 0.750437 F\n0.260855 0.083927 0.250437 F\n0.760855 0.916073 0.249563 F\n0.824340 0.144718 0.717394 F\n0.324340 0.855282 0.782606 F\n0.175660 0.855282 0.282606 F\n0.675660 0.144718 0.217394 F\n0.865614 0.025231 0.822219 F\n0.365614 0.974769 0.677781 F\n0.134386 0.974769 0.177781 F\n0.634386 0.025231 0.322219 F\n0.692402 0.036082 0.647413 F\n0.192402 0.963918 0.852587 F\n0.307598 0.963918 0.352587 F\n0.807598 0.036082 0.147413 F\n0.676320 0.069300 0.801660 F\n0.176320 0.930700 0.698340 F\n0.323680 0.930700 0.198340 F\n0.823680 0.069300 0.301660 F\n0.884685 0.990195 0.668547 F\n0.384685 0.009805 0.831453 F\n0.115315 0.009805 0.331453 F\n0.615315 0.990195 0.168547 F\n0.692238 0.278024 0.051385 F\n0.192238 0.721976 0.448615 F\n0.307762 0.721976 0.948615 F\n0.807762 0.278024 0.551385 F\n0.741283 0.259589 0.832749 F\n0.241283 0.740411 0.667251 F\n0.258717 0.740411 0.167251 F\n0.758717 0.259589 0.332749 F\n0.808339 0.363177 0.949980 F\n0.308339 0.636823 0.550020 F\n0.191661 0.636823 0.050020 F\n0.691661 0.363177 0.449980 F\n0.625726 0.174755 0.935243 F\n0.125726 0.825245 0.564757 F\n0.374274 0.825245 0.064757 F\n0.874274 0.174755 0.435243 F\n0.823631 0.192813 0.959515 F\n0.323631 0.807187 0.540485 F\n0.176369 0.807187 0.040485 F\n0.676369 0.192813 0.459515 F\n0.610583 0.344293 0.922776 F\n0.110583 0.655707 0.577224 F\n0.389417 0.655707 0.077224 F\n0.889417 0.344293 0.422776 F\n0.174007 0.307970 0.980496 F\n0.674007 0.692030 0.519504 F\n0.825993 0.692030 0.019504 F\n0.325993 0.307970 0.480496 F\n0.385594 0.159634 0.926034 F\n0.885594 0.840366 0.573966 F\n0.614406 0.840366 0.073966 F\n0.114406 0.159634 0.426034 F\n0.367380 0.328540 0.942762 F\n0.867380 0.671460 0.557238 F\n0.632620 0.671460 0.057238 F\n0.132620 0.328540 0.442762 F\n0.189757 0.137193 0.962177 F\n0.689757 0.862807 0.537823 F\n0.810243 0.862807 0.037823 F\n0.310243 0.137193 0.462177 F\n0.243505 0.240008 0.846318 F\n0.743505 0.759992 0.653682 F\n0.756495 0.759992 0.153682 F\n0.256495 0.240008 0.346318 F\n0.316608 0.224970 0.059742 F\n0.816608 0.775030 0.440258 F\n0.683392 0.775030 0.940258 F\n0.183392 0.224970 0.559742 F\n0.986478 0.817897 0.910336 F\n0.486478 0.182103 0.589664 F\n0.013522 0.182103 0.089664 F\n0.513522 0.817897 0.410336 F\n0.975010 0.687559 0.721813 F\n0.475010 0.312441 0.778187 F\n0.024990 0.312441 0.278187 F\n0.524990 0.687559 0.221813 F\n0.120451 0.732766 0.823792 F\n0.620451 0.267234 0.676208 F\n0.879549 0.267234 0.176208 F\n0.379549 0.732766 0.323792 F\n0.840130 0.770816 0.812846 F\n0.340130 0.229184 0.687154 F\n0.159870 0.229184 0.187154 F\n0.659870 0.770816 0.312846 F\n0.956508 0.652758 0.873593 F\n0.456508 0.347242 0.626407 F\n0.043492 0.347242 0.126407 F\n0.543492 0.652758 0.373593 F\n0.002083 0.854760 0.757946 F\n0.502084 0.145240 0.742054 F\n0.997916 0.145240 0.242054 F\n0.497916 0.854760 0.257946 F\n0.597225 0.981316 0.471143 S\n0.097225 0.018684 0.028857 S\n0.402775 0.018684 0.528857 S\n0.902775 0.981316 0.971143 S\n0.514300 0.940416 0.559688 S\n0.014300 0.059584 0.940312 S\n0.485700 0.059584 0.440312 S\n0.985700 0.940416 0.059688 S\n0.580501 0.509922 0.446947 S\n0.080501 0.490078 0.053053 S\n0.419499 0.490078 0.553053 S\n0.919499 0.509922 0.946947 S\n0.468211 0.583794 0.484956 S\n0.968211 0.416206 0.015044 S\n0.531789 0.416206 0.515044 S\n0.031789 0.583794 0.984956 S\n0.552828 0.031322 0.911672 Sb\n0.052828 0.968678 0.588328 Sb\n0.447172 0.968678 0.088328 Sb\n0.947172 0.031322 0.411672 Sb\n0.435645 0.465872 0.916032 Sb\n0.935645 0.534128 0.583968 Sb\n0.564355 0.534128 0.083968 Sb\n0.064355 0.465872 0.416032 Sb\n0.625138 0.804336 0.785855 Sb\n0.125138 0.195664 0.714145 Sb\n0.374862 0.195664 0.214145 Sb\n0.874862 0.804336 0.285855 Sb\n0.351390 0.688506 0.791659 Sb\n0.851390 0.311494 0.708341 Sb\n0.648610 0.311494 0.208341 Sb\n0.148610 0.688506 0.291659 Sb\n0.186019 0.466637 0.753875 Sb\n0.686019 0.533363 0.746125 Sb\n0.813981 0.533363 0.246125 Sb\n0.313981 0.466637 0.253875 Sb\n0.780223 0.031862 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",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"S",
"Sb"
],
"chemical_system": "F-S-Sb",
"density": 3.5125149691966095,
"density_atomic": 0.055975958320583455,
"volume": 3715.8810003528665,
"volume_molar": 10.75844155362239,
"formula_full": "Sb36 S16 F156",
"formula_reduced": "Sb9S4F39",
"formula_anonymous": "A4B9C39",
"energy": -1032.4713683999998,
"energy_per_atom": -4.96380465576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -952.3513683999998,
"band_gap": 1.6685,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.056000Z",
"spacegroup": 14
},
{
"id": "mp-1204663",
"created_at": "2022-09-04T14:39:40.546595Z",
"structure_string": "Hf8 H112 C32 N8 O8 F40\n1.0\n-0.000000 -9.842486 0.000000\n-10.043402 -0.000000 0.000000\n0.000000 0.000000 -20.026884\nHf H C N O F\n8 112 32 8 8 40\ndirect\n0.403812 0.961843 0.924625 Hf\n0.096188 0.461843 0.075375 Hf\n0.903812 0.038157 0.575375 Hf\n0.596188 0.538157 0.424625 Hf\n0.596188 0.038157 0.075375 Hf\n0.903812 0.538157 0.924625 Hf\n0.096188 0.961843 0.424625 Hf\n0.403812 0.461843 0.575375 Hf\n0.269577 0.737535 0.997911 H\n0.230423 0.237535 0.002089 H\n0.769577 0.262465 0.502089 H\n0.730423 0.762465 0.497911 H\n0.730423 0.262465 0.002089 H\n0.769577 0.762465 0.997911 H\n0.230423 0.737535 0.497911 H\n0.269577 0.237535 0.502089 H\n0.189427 0.760675 0.930870 H\n0.310573 0.260675 0.069130 H\n0.689427 0.239325 0.569130 H\n0.810573 0.739325 0.430870 H\n0.810573 0.239325 0.069130 H\n0.689427 0.739325 0.930870 H\n0.310573 0.760675 0.430870 H\n0.189427 0.260675 0.569130 H\n0.366934 0.585463 0.758227 H\n0.133066 0.085463 0.241773 H\n0.866934 0.414537 0.741773 H\n0.633066 0.914537 0.258227 H\n0.633066 0.414537 0.241773 H\n0.866934 0.914537 0.758227 H\n0.133066 0.585463 0.258227 H\n0.366934 0.085463 0.741773 H\n0.295603 0.627390 0.838811 H\n0.204397 0.127390 0.161189 H\n0.795603 0.372610 0.661189 H\n0.704397 0.872610 0.338811 H\n0.704397 0.372610 0.161189 H\n0.795603 0.872610 0.838811 H\n0.204397 0.627390 0.338811 H\n0.295603 0.127390 0.661189 H\n0.473663 0.648741 0.824050 H\n0.026337 0.148741 0.175950 H\n0.973663 0.351259 0.675950 H\n0.526337 0.851259 0.324050 H\n0.526337 0.351259 0.175950 H\n0.973663 0.851259 0.824050 H\n0.026337 0.648741 0.324050 H\n0.473663 0.148741 0.675950 H\n0.269473 0.366885 0.767340 H\n0.230527 0.866885 0.232660 H\n0.769473 0.633115 0.732660 H\n0.730527 0.133115 0.267340 H\n0.730527 0.633115 0.232660 H\n0.769473 0.133115 0.767340 H\n0.230527 0.366885 0.267340 H\n0.269473 0.866885 0.732660 H\n0.310109 0.263609 0.838445 H\n0.189891 0.763609 0.161555 H\n0.810109 0.736391 0.661555 H\n0.689891 0.236391 0.338445 H\n0.689891 0.736391 0.161555 H\n0.810109 0.236391 0.838445 H\n0.189891 0.263609 0.338445 H\n0.310109 0.763609 0.661555 H\n0.200251 0.405673 0.848360 H\n0.299749 0.905673 0.151640 H\n0.700251 0.594327 0.651640 H\n0.799749 0.094327 0.348360 H\n0.799749 0.594327 0.151640 H\n0.700251 0.094327 0.848360 H\n0.299749 0.405673 0.348360 H\n0.200251 0.905673 0.651640 H\n0.506311 0.396937 0.744816 H\n0.993689 0.896937 0.255184 H\n0.006311 0.603063 0.755184 H\n0.493689 0.103063 0.244816 H\n0.493689 0.603063 0.255184 H\n0.006311 0.103063 0.744816 H\n0.993689 0.396937 0.244816 H\n0.506311 0.896937 0.755184 H\n0.618457 0.454763 0.809954 H\n0.881543 0.954763 0.190046 H\n0.118457 0.545237 0.690046 H\n0.381543 0.045237 0.309954 H\n0.381543 0.545237 0.190046 H\n0.118457 0.045237 0.809954 H\n0.881543 0.454763 0.309954 H\n0.618457 0.954763 0.690046 H\n0.543648 0.290565 0.815124 H\n0.956352 0.790565 0.184876 H\n0.043648 0.709435 0.684876 H\n0.456352 0.209435 0.315124 H\n0.456352 0.709435 0.184876 H\n0.043648 0.209435 0.815124 H\n0.956352 0.290565 0.315124 H\n0.543648 0.790565 0.684876 H\n0.529353 0.508882 0.917857 H\n0.970647 0.008882 0.082143 H\n0.029353 0.491118 0.582143 H\n0.470647 0.991118 0.417857 H\n0.470647 0.491118 0.082143 H\n0.029353 0.991118 0.917857 H\n0.970647 0.508882 0.417857 H\n0.529353 0.008882 0.582143 H\n0.350737 0.488816 0.935132 H\n0.149263 0.988816 0.064868 H\n0.850737 0.511184 0.564868 H\n0.649263 0.011184 0.435132 H\n0.649263 0.511184 0.064868 H\n0.850737 0.011184 0.935132 H\n0.149263 0.488816 0.435132 H\n0.350737 0.988816 0.564868 H\n0.457682 0.345229 0.924183 H\n0.042318 0.845229 0.075817 H\n0.957682 0.654771 0.575817 H\n0.542318 0.154771 0.424183 H\n0.542318 0.654771 0.075817 H\n0.957682 0.154771 0.924183 H\n0.042318 0.345229 0.424183 H\n0.457682 0.845229 0.575817 H\n0.384229 0.588439 0.812259 C\n0.115771 0.088439 0.187741 C\n0.884229 0.411561 0.687741 C\n0.615771 0.911561 0.312259 C\n0.615771 0.411561 0.187741 C\n0.884229 0.911561 0.812259 C\n0.115771 0.588439 0.312259 C\n0.384229 0.088439 0.687741 C\n0.287587 0.364782 0.821337 C\n0.212413 0.864782 0.178663 C\n0.787587 0.635218 0.678663 C\n0.712413 0.135218 0.321337 C\n0.712413 0.635218 0.178663 C\n0.787587 0.135218 0.821337 C\n0.212413 0.364782 0.321337 C\n0.287587 0.864782 0.678663 C\n0.529507 0.393315 0.798268 C\n0.970493 0.893315 0.201732 C\n0.029507 0.606685 0.701732 C\n0.470493 0.106685 0.298268 C\n0.470493 0.606685 0.201732 C\n0.029507 0.106685 0.798268 C\n0.970493 0.393315 0.298268 C\n0.529507 0.893315 0.701732 C\n0.438948 0.448268 0.908763 C\n0.061052 0.948268 0.091237 C\n0.938948 0.551732 0.591237 C\n0.561052 0.051732 0.408763 C\n0.561052 0.551732 0.091237 C\n0.938948 0.051732 0.908763 C\n0.061052 0.448268 0.408763 C\n0.438948 0.948268 0.591237 C\n0.409963 0.448942 0.835318 N\n0.090037 0.948942 0.164682 N\n0.909963 0.551058 0.664682 N\n0.590037 0.051058 0.335318 N\n0.590037 0.551058 0.164682 N\n0.909963 0.051058 0.835318 N\n0.090037 0.448942 0.335318 N\n0.409963 0.948942 0.664682 N\n0.263637 0.797165 0.958563 O\n0.236363 0.297165 0.041437 O\n0.763637 0.202835 0.541437 O\n0.736363 0.702835 0.458563 O\n0.736363 0.202835 0.041437 O\n0.763637 0.702835 0.958563 O\n0.236363 0.797165 0.458563 O\n0.263637 0.297165 0.541437 O\n0.440550 0.914439 0.027703 F\n0.059450 0.414439 0.972297 F\n0.940550 0.085561 0.472297 F\n0.559450 0.585561 0.527703 F\n0.559450 0.085561 0.972297 F\n0.940550 0.585561 0.027703 F\n0.059450 0.914439 0.527703 F\n0.440550 0.414439 0.472297 F\n0.470884 0.086167 0.854056 F\n0.029116 0.586167 0.145944 F\n0.970884 0.913833 0.645944 F\n0.529116 0.413833 0.354056 F\n0.529116 0.913833 0.145944 F\n0.970884 0.413833 0.854056 F\n0.029116 0.086167 0.354056 F\n0.470884 0.586167 0.645944 F\n0.286174 0.907474 0.847424 F\n0.213826 0.407474 0.152576 F\n0.786174 0.092526 0.652576 F\n0.713826 0.592526 0.347424 F\n0.713826 0.092526 0.152576 F\n0.786174 0.592526 0.847424 F\n0.213826 0.907474 0.347424 F\n0.286174 0.407474 0.652576 F\n0.266201 0.095739 0.956192 F\n0.233799 0.595739 0.043808 F\n0.766201 0.904261 0.543808 F\n0.733799 0.404261 0.456192 F\n0.733799 0.904261 0.043808 F\n0.766201 0.404261 0.956192 F\n0.233799 0.095739 0.456192 F\n0.266201 0.595739 0.543808 F\n0.550845 0.828803 0.902893 F\n0.949155 0.328803 0.097107 F\n0.050845 0.171197 0.597107 F\n0.449155 0.671197 0.402893 F\n0.449155 0.171197 0.097107 F\n0.050845 0.671197 0.902893 F\n0.949155 0.828803 0.402893 F\n0.550845 0.328803 0.597107 F\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Hf",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Hf-N-O",
"density": 2.4535573643275916,
"density_atomic": 0.10506650859606198,
"volume": 1979.698409886974,
"volume_molar": 5.731741580138237,
"formula_full": "Hf8 H112 C32 N8 O8 F40",
"formula_reduced": "HfH14C4NOF5",
"formula_anonymous": "ABCD4E5F14",
"energy": -1191.67354013,
"energy_per_atom": -5.729199712163462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1164.80954013,
"band_gap": 6.6662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.812000Z",
"spacegroup": 61
},
{
"id": "mp-1203946",
"created_at": "2022-09-04T14:48:06.325850Z",
"structure_string": "Zn16 P16 H80 O96\n1.0\n-0.000000 0.000000 8.418831\n9.297867 0.000000 -0.000000\n0.000000 26.016014 0.000000\nZn P H O\n16 16 80 96\ndirect\n0.361123 0.033552 0.543503 Zn\n0.138877 0.533552 0.956497 Zn\n0.638877 0.966448 0.043503 Zn\n0.861123 0.466448 0.456497 Zn\n0.638877 0.966448 0.456497 Zn\n0.861123 0.466448 0.043503 Zn\n0.361123 0.033552 0.956497 Zn\n0.138877 0.533552 0.543503 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.949222 0.495691 0.250000 Zn\n0.550778 0.995691 0.250000 Zn\n0.050778 0.504309 0.750000 Zn\n0.449222 0.004309 0.750000 Zn\n0.199795 0.274793 0.462675 P\n0.300205 0.774793 0.037325 P\n0.800205 0.725207 0.962675 P\n0.699795 0.225207 0.537325 P\n0.800205 0.725207 0.537325 P\n0.699795 0.225207 0.962675 P\n0.199795 0.274793 0.037325 P\n0.300205 0.774793 0.462675 P\n0.943686 0.183645 0.393894 P\n0.556314 0.683645 0.106106 P\n0.056314 0.816355 0.893894 P\n0.443686 0.316355 0.606106 P\n0.056314 0.816355 0.606106 P\n0.443686 0.316355 0.893894 P\n0.943686 0.183645 0.106106 P\n0.556314 0.683645 0.393894 P\n0.522895 0.800081 0.573416 H\n0.977105 0.300081 0.926584 H\n0.477105 0.199919 0.073416 H\n0.022895 0.699919 0.426584 H\n0.477105 0.199919 0.426584 H\n0.022895 0.699919 0.073416 H\n0.522895 0.800081 0.926584 H\n0.977105 0.300081 0.573416 H\n0.355851 0.803163 0.599143 H\n0.144149 0.303163 0.900857 H\n0.644149 0.196837 0.099143 H\n0.855851 0.696837 0.400857 H\n0.644149 0.196837 0.400857 H\n0.855851 0.696837 0.099143 H\n0.355851 0.803163 0.900857 H\n0.144149 0.303163 0.599143 H\n0.920403 0.779533 0.220588 H\n0.579597 0.279533 0.279412 H\n0.079597 0.220467 0.720588 H\n0.420403 0.720467 0.779412 H\n0.079597 0.220467 0.779412 H\n0.420403 0.720467 0.720588 H\n0.920403 0.779533 0.279412 H\n0.579597 0.279533 0.220588 H\n0.003362 0.223009 0.280600 H\n0.496638 0.723009 0.219400 H\n0.996638 0.776991 0.780600 H\n0.503362 0.276991 0.719400 H\n0.996638 0.776991 0.719400 H\n0.503362 0.276991 0.780600 H\n0.003362 0.223009 0.219400 H\n0.496638 0.723009 0.280600 H\n0.693750 0.526550 0.317936 H\n0.806250 0.026550 0.182064 H\n0.306250 0.473450 0.817936 H\n0.193750 0.973450 0.682064 H\n0.306250 0.473450 0.682064 H\n0.193750 0.973450 0.817936 H\n0.693750 0.526550 0.182064 H\n0.806250 0.026550 0.317936 H\n0.807674 0.405575 0.340276 H\n0.692326 0.905575 0.159724 H\n0.192326 0.594425 0.840276 H\n0.307674 0.094425 0.659724 H\n0.192326 0.594425 0.659724 H\n0.307674 0.094425 0.840276 H\n0.807674 0.405575 0.159724 H\n0.692326 0.905575 0.340276 H\n0.051678 0.556309 0.345298 H\n0.448322 0.056309 0.154702 H\n0.948322 0.443691 0.845298 H\n0.551678 0.943691 0.654702 H\n0.948322 0.443691 0.654702 H\n0.551678 0.943691 0.845298 H\n0.051678 0.556309 0.154702 H\n0.448322 0.056309 0.345298 H\n0.204324 0.486490 0.317895 H\n0.295676 0.986490 0.182105 H\n0.795676 0.513510 0.817895 H\n0.704324 0.013510 0.682105 H\n0.795676 0.513510 0.682105 H\n0.704324 0.013510 0.817895 H\n0.204324 0.486490 0.182105 H\n0.295676 0.986490 0.317895 H\n0.408084 0.408592 0.356418 H\n0.091916 0.908592 0.143582 H\n0.591916 0.591408 0.856418 H\n0.908084 0.091408 0.643582 H\n0.591916 0.591408 0.643582 H\n0.908084 0.091408 0.856418 H\n0.408084 0.408592 0.143582 H\n0.091916 0.908592 0.356418 H\n0.331641 0.273145 0.329967 H\n0.168359 0.773145 0.170033 H\n0.668359 0.726855 0.829967 H\n0.831641 0.226855 0.670033 H\n0.668359 0.726855 0.670033 H\n0.831641 0.226855 0.829967 H\n0.331641 0.273145 0.170033 H\n0.168359 0.773145 0.329967 H\n0.948335 0.130082 0.339365 O\n0.551665 0.630082 0.160635 O\n0.051665 0.869918 0.839365 O\n0.448335 0.369918 0.660635 O\n0.051665 0.869918 0.660635 O\n0.448335 0.369918 0.839365 O\n0.948335 0.130082 0.160635 O\n0.551665 0.630082 0.339365 O\n0.192752 0.139070 0.496875 O\n0.307248 0.639070 0.003125 O\n0.807248 0.860930 0.996875 O\n0.692752 0.360930 0.503125 O\n0.807248 0.860930 0.503125 O\n0.692752 0.360930 0.996875 O\n0.192752 0.139070 0.003125 O\n0.307248 0.639070 0.496875 O\n0.368857 0.324713 0.452836 O\n0.131143 0.824713 0.047164 O\n0.631143 0.675287 0.952836 O\n0.868857 0.175287 0.547164 O\n0.631143 0.675287 0.547164 O\n0.868857 0.175287 0.952836 O\n0.368857 0.324713 0.047164 O\n0.131143 0.824713 0.452836 O\n0.089496 0.395620 0.481916 O\n0.410504 0.895620 0.018084 O\n0.910504 0.604380 0.981916 O\n0.589496 0.104380 0.518084 O\n0.910504 0.604380 0.518084 O\n0.589496 0.104380 0.981916 O\n0.089496 0.395620 0.018084 O\n0.410504 0.895620 0.481916 O\n0.841700 0.322120 0.398766 O\n0.658300 0.822120 0.101234 O\n0.158300 0.677880 0.898766 O\n0.341700 0.177880 0.601234 O\n0.158300 0.677880 0.601234 O\n0.341700 0.177880 0.898766 O\n0.841700 0.322120 0.101234 O\n0.658300 0.822120 0.398766 O\n0.889655 0.072532 0.434457 O\n0.610345 0.572532 0.065543 O\n0.110345 0.927468 0.934457 O\n0.389655 0.427468 0.565543 O\n0.110345 0.927468 0.565543 O\n0.389655 0.427468 0.934457 O\n0.889655 0.072532 0.065543 O\n0.610345 0.572532 0.434457 O\n0.127399 0.226882 0.407484 O\n0.372601 0.726882 0.092516 O\n0.872601 0.773118 0.907484 O\n0.627399 0.273118 0.592516 O\n0.872601 0.773118 0.592516 O\n0.627399 0.273118 0.907484 O\n0.127399 0.226882 0.092516 O\n0.372601 0.726882 0.407484 O\n0.448142 0.866208 0.592938 O\n0.051858 0.366208 0.907062 O\n0.551858 0.133792 0.092938 O\n0.948142 0.633792 0.407062 O\n0.551858 0.133792 0.407062 O\n0.948142 0.633792 0.092938 O\n0.448142 0.866208 0.907062 O\n0.051858 0.366208 0.592938 O\n0.890615 0.719718 0.250000 O\n0.609385 0.219718 0.250000 O\n0.109385 0.280282 0.750000 O\n0.390615 0.780282 0.750000 O\n0.034399 0.280315 0.250000 O\n0.465601 0.780315 0.250000 O\n0.965601 0.719685 0.750000 O\n0.534399 0.219685 0.750000 O\n0.778141 0.455651 0.307973 O\n0.721859 0.955651 0.192027 O\n0.221859 0.544349 0.807973 O\n0.278141 0.044349 0.692027 O\n0.221859 0.544349 0.692027 O\n0.278141 0.044349 0.807973 O\n0.778141 0.455651 0.192027 O\n0.721859 0.955651 0.307973 O\n0.112784 0.554567 0.313013 O\n0.387216 0.054567 0.186987 O\n0.887216 0.445433 0.813013 O\n0.612784 0.945433 0.686987 O\n0.887216 0.445433 0.686987 O\n0.612784 0.945433 0.813013 O\n0.112784 0.554567 0.186987 O\n0.387216 0.054567 0.313013 O\n0.361162 0.374252 0.324500 O\n0.138838 0.874252 0.175500 O\n0.638838 0.625748 0.824500 O\n0.861162 0.125748 0.675500 O\n0.638838 0.625748 0.675500 O\n0.861162 0.125748 0.824500 O\n0.361162 0.374252 0.175500 O\n0.138838 0.874252 0.324500 O\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.5756203362895658,
"density_atomic": 0.1021380250852567,
"volume": 2036.4599748857308,
"volume_molar": 5.89608106772497,
"formula_full": "Zn16 P16 H80 O96",
"formula_reduced": "ZnPH5O6",
"formula_anonymous": "ABC5D6",
"energy": -1215.28431797,
"energy_per_atom": -5.842713067163462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1149.33231797,
"band_gap": 4.1684,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0047809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.800000Z",
"spacegroup": 62
},
{
"id": "mp-1197581",
"created_at": "2022-09-04T14:45:33.651062Z",
"structure_string": "Na40 B8 S32 O128\n1.0\n10.970310 0.000000 0.000000\n0.000000 14.121834 0.000000\n0.000000 0.000000 18.530322\nNa B S O\n40 8 32 128\ndirect\n0.023989 0.132216 0.590163 Na\n0.976011 0.867784 0.090163 Na\n0.476011 0.132216 0.090163 Na\n0.523989 0.867784 0.590163 Na\n0.227887 0.627237 0.830619 Na\n0.772113 0.372763 0.330619 Na\n0.272113 0.627237 0.330619 Na\n0.727887 0.372763 0.830619 Na\n0.260912 0.371270 0.854751 Na\n0.739088 0.628730 0.354751 Na\n0.239088 0.371270 0.354751 Na\n0.760912 0.628730 0.854751 Na\n0.229003 0.135019 0.887420 Na\n0.770997 0.864981 0.387420 Na\n0.270997 0.135019 0.387420 Na\n0.729003 0.864981 0.887420 Na\n0.693209 0.138823 0.875459 Na\n0.306791 0.861177 0.375459 Na\n0.806791 0.138823 0.375459 Na\n0.193209 0.861177 0.875459 Na\n0.769374 0.269696 0.537156 Na\n0.230626 0.730304 0.037156 Na\n0.730626 0.269696 0.037156 Na\n0.269374 0.730304 0.537156 Na\n0.003010 0.239851 0.780238 Na\n0.996990 0.760149 0.280238 Na\n0.496990 0.239851 0.280238 Na\n0.503010 0.760149 0.780238 Na\n0.503020 0.128710 0.585370 Na\n0.496980 0.871290 0.085370 Na\n0.996980 0.128710 0.085370 Na\n0.003020 0.871290 0.585370 Na\n0.013937 0.646302 0.635660 Na\n0.986063 0.353698 0.135660 Na\n0.486063 0.646302 0.135660 Na\n0.513937 0.353698 0.635660 Na\n0.089150 0.374835 0.624620 Na\n0.910850 0.625165 0.124620 Na\n0.410850 0.374835 0.124620 Na\n0.589150 0.625165 0.624620 Na\n0.039063 0.502557 0.938311 B\n0.960937 0.497443 0.438311 B\n0.460937 0.502557 0.438311 B\n0.539063 0.497443 0.938311 B\n0.815146 0.001648 0.693659 B\n0.184854 0.998352 0.193659 B\n0.684854 0.001648 0.193659 B\n0.315146 0.998352 0.693659 B\n0.977896 0.312333 0.945789 S\n0.022104 0.687667 0.445789 S\n0.522104 0.312333 0.445789 S\n0.477896 0.687667 0.945789 S\n0.986244 0.692725 0.952569 S\n0.013756 0.307275 0.452569 S\n0.513756 0.692725 0.452569 S\n0.486244 0.307275 0.952569 S\n0.007599 0.492794 0.789018 S\n0.992401 0.507206 0.289018 S\n0.492401 0.492794 0.289018 S\n0.507599 0.507206 0.789018 S\n0.171179 0.500958 0.064093 S\n0.828821 0.499042 0.564093 S\n0.328821 0.500958 0.564093 S\n0.671179 0.499042 0.064093 S\n0.948669 0.007800 0.818938 S\n0.051331 0.992200 0.318938 S\n0.551331 0.007800 0.318938 S\n0.448669 0.992200 0.818938 S\n0.755383 0.189331 0.697367 S\n0.244617 0.810669 0.197367 S\n0.744617 0.189331 0.197367 S\n0.255383 0.810669 0.697367 S\n0.760106 0.809933 0.704580 S\n0.239894 0.190067 0.204580 S\n0.739894 0.809933 0.204580 S\n0.260106 0.190067 0.704580 S\n0.779995 0.008155 0.543956 S\n0.220005 0.991845 0.043956 S\n0.720005 0.008155 0.043956 S\n0.279995 0.991845 0.543956 S\n0.967056 0.270930 0.018305 O\n0.032944 0.729070 0.518305 O\n0.532944 0.270930 0.518305 O\n0.467056 0.729070 0.018305 O\n0.873448 0.285280 0.900165 O\n0.126552 0.714720 0.400165 O\n0.626552 0.285280 0.400165 O\n0.373448 0.714720 0.900165 O\n0.094581 0.293005 0.910075 O\n0.905419 0.706995 0.410075 O\n0.405419 0.293005 0.410075 O\n0.594581 0.706995 0.910075 O\n0.879454 0.738547 0.922082 O\n0.120546 0.261453 0.422082 O\n0.620546 0.738547 0.422082 O\n0.379454 0.261453 0.922082 O\n0.004093 0.714364 0.029920 O\n0.995907 0.285636 0.529920 O\n0.495907 0.714364 0.529920 O\n0.504093 0.285636 0.029920 O\n0.100814 0.709935 0.912996 O\n0.899186 0.290065 0.412996 O\n0.399186 0.709935 0.412996 O\n0.600814 0.290065 0.912996 O\n0.051635 0.575942 0.749824 O\n0.948365 0.424058 0.249824 O\n0.448365 0.575942 0.249824 O\n0.551635 0.424058 0.749824 O\n0.877621 0.496866 0.807685 O\n0.122379 0.503134 0.307685 O\n0.622379 0.496866 0.307685 O\n0.377621 0.503134 0.807685 O\n0.042954 0.402604 0.755350 O\n0.957046 0.597396 0.255350 O\n0.457046 0.402604 0.255350 O\n0.542954 0.597396 0.755350 O\n0.253852 0.578585 0.082319 O\n0.746148 0.421415 0.582319 O\n0.246148 0.578585 0.582319 O\n0.753852 0.421415 0.082319 O\n0.050067 0.509109 0.097780 O\n0.949933 0.490891 0.597780 O\n0.449933 0.509109 0.597780 O\n0.550067 0.490891 0.097780 O\n0.222925 0.406922 0.075537 O\n0.777075 0.593078 0.575537 O\n0.277075 0.406922 0.575537 O\n0.722925 0.593078 0.075537 O\n0.826653 0.012580 0.852314 O\n0.173347 0.987420 0.352314 O\n0.673347 0.012580 0.352314 O\n0.326653 0.987420 0.852314 O\n0.021397 0.093367 0.832122 O\n0.978603 0.906633 0.332122 O\n0.478603 0.093367 0.332122 O\n0.521397 0.906633 0.832122 O\n0.011953 0.920390 0.836030 O\n0.988047 0.079610 0.336030 O\n0.488047 0.920390 0.336030 O\n0.511953 0.079610 0.836030 O\n0.659802 0.222964 0.648173 O\n0.340198 0.777036 0.148173 O\n0.840198 0.222964 0.148173 O\n0.159802 0.777036 0.648173 O\n0.878307 0.203625 0.667008 O\n0.121693 0.796375 0.167008 O\n0.621693 0.203625 0.167008 O\n0.378307 0.796375 0.667008 O\n0.746999 0.229916 0.770118 O\n0.253001 0.770084 0.270118 O\n0.753001 0.229916 0.270118 O\n0.246999 0.770084 0.770118 O\n0.654699 0.777405 0.661608 O\n0.345301 0.222595 0.161608 O\n0.845301 0.777405 0.161608 O\n0.154699 0.222595 0.661608 O\n0.877669 0.791855 0.670226 O\n0.122331 0.208146 0.170226 O\n0.622331 0.791855 0.170226 O\n0.377669 0.208146 0.670226 O\n0.750827 0.773109 0.778686 O\n0.249173 0.226891 0.278686 O\n0.749173 0.773109 0.278686 O\n0.250827 0.226891 0.778686 O\n0.650037 0.001462 0.562394 O\n0.349963 0.998538 0.062394 O\n0.849963 0.001462 0.062394 O\n0.150037 0.998538 0.562394 O\n0.825476 0.928286 0.501611 O\n0.174524 0.071714 0.001611 O\n0.674524 0.928286 0.001611 O\n0.325476 0.071714 0.501611 O\n0.812858 0.101078 0.513204 O\n0.187142 0.898922 0.013204 O\n0.687142 0.101078 0.013204 O\n0.312858 0.898922 0.513204 O\n0.954103 0.583998 0.946379 O\n0.045897 0.416002 0.446379 O\n0.545897 0.583998 0.446379 O\n0.454103 0.416002 0.946379 O\n0.962950 0.421404 0.958434 O\n0.037050 0.578596 0.458434 O\n0.537050 0.421404 0.458434 O\n0.462950 0.578596 0.958434 O\n0.152708 0.512299 0.978759 O\n0.847292 0.487701 0.478759 O\n0.347292 0.512299 0.478759 O\n0.652708 0.487701 0.978759 O\n0.086253 0.495624 0.862047 O\n0.913747 0.504376 0.362047 O\n0.413747 0.495624 0.362047 O\n0.586253 0.504376 0.862047 O\n0.738643 0.919423 0.710999 O\n0.261357 0.080577 0.210999 O\n0.761357 0.919423 0.210999 O\n0.238643 0.080577 0.710999 O\n0.929669 0.007669 0.733317 O\n0.070331 0.992331 0.233317 O\n0.570331 0.007669 0.233317 O\n0.429669 0.992331 0.733317 O\n0.729992 0.081323 0.706499 O\n0.270008 0.918677 0.206499 O\n0.770008 0.081323 0.206499 O\n0.229992 0.918677 0.706499 O\n0.859490 0.000961 0.616319 O\n0.140510 0.999039 0.116319 O\n0.640510 0.000961 0.116319 O\n0.359490 0.999039 0.616319 O\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Na",
"B",
"S",
"O"
],
"chemical_system": "B-Na-O-S",
"density": 2.360070723752832,
"density_atomic": 0.07245533465022594,
"volume": 2870.7341012791994,
"volume_molar": 8.31152155886319,
"formula_full": "Na40 B8 S32 O128",
"formula_reduced": "Na5B(SO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -1325.17085892,
"energy_per_atom": -6.3710137448076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1237.23485892,
"band_gap": 5.1322,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.352000Z",
"spacegroup": 29
},
{
"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 0.669481 H\n0.876541 0.668254 0.830519 H\n0.925000 0.182861 0.561744 H\n0.575000 0.682861 0.938256 H\n0.425000 0.817139 0.438256 H\n0.075000 0.317139 0.061744 H\n0.075000 0.817139 0.438256 H\n0.425000 0.317139 0.061744 H\n0.575000 0.182861 0.561744 H\n0.925000 0.682861 0.938256 H\n0.937373 0.551299 0.622014 H\n0.562627 0.051299 0.877986 H\n0.437373 0.448701 0.377986 H\n0.062627 0.948701 0.122014 H\n0.062627 0.448701 0.377986 H\n0.437373 0.948701 0.122014 H\n0.562627 0.551299 0.622014 H\n0.937373 0.051299 0.877986 H\n0.927859 0.658633 0.552269 H\n0.572141 0.158633 0.947731 H\n0.427859 0.341367 0.447731 H\n0.072141 0.841367 0.052269 H\n0.072141 0.341367 0.447731 H\n0.427859 0.841367 0.052269 H\n0.572141 0.658633 0.552269 H\n0.927859 0.158633 0.947731 H\n0.872708 0.661180 0.658371 H\n0.627292 0.161180 0.841629 H\n0.372708 0.338820 0.341629 H\n0.127292 0.838820 0.158371 H\n0.127292 0.338820 0.341629 H\n0.372708 0.838820 0.158371 H\n0.627292 0.661180 0.658371 H\n0.872708 0.161180 0.841629 H\n0.682476 0.407199 0.449425 H\n0.817524 0.907199 0.050575 H\n0.182476 0.592801 0.550575 H\n0.317524 0.092801 0.949425 H\n0.317524 0.592801 0.550575 H\n0.182476 0.092801 0.949425 H\n0.817524 0.407199 0.449425 H\n0.682476 0.907199 0.050575 H\n0.963351 0.967432 0.296231 H\n0.536649 0.467432 0.203769 H\n0.463351 0.032568 0.703769 H\n0.036649 0.532568 0.796231 H\n0.036649 0.032568 0.703769 H\n0.463351 0.532568 0.796231 H\n0.536649 0.967432 0.296231 H\n0.963351 0.467432 0.203769 H\n0.845724 0.909993 0.323309 H\n0.654276 0.409993 0.176691 H\n0.345724 0.090007 0.676691 H\n0.154276 0.590007 0.823309 H\n0.154276 0.090007 0.676691 H\n0.345724 0.590007 0.823309 H\n0.654276 0.909993 0.323309 H\n0.845724 0.409993 0.176691 H\n0.855500 0.987843 0.229263 H\n0.644500 0.487843 0.270737 H\n0.355500 0.012157 0.770737 H\n0.144500 0.512157 0.729263 H\n0.144500 0.012157 0.770737 H\n0.355500 0.512157 0.729263 H\n0.644500 0.987843 0.229263 H\n0.855500 0.487843 0.270737 H\n0.992881 0.137348 0.320480 H\n0.507119 0.637348 0.179520 H\n0.492881 0.862652 0.679520 H\n0.007119 0.362652 0.820480 H\n0.007119 0.862652 0.679520 H\n0.492881 0.362652 0.820480 H\n0.507119 0.137348 0.320480 H\n0.992881 0.637348 0.179520 H\n0.888656 0.173834 0.253648 H\n0.611344 0.673834 0.246352 H\n0.388656 0.826166 0.746352 H\n0.111344 0.326166 0.753648 H\n0.111344 0.826166 0.746352 H\n0.388656 0.326166 0.753648 H\n0.611344 0.173834 0.253648 H\n0.888656 0.673834 0.246352 H\n0.895356 0.215944 0.363702 H\n0.604644 0.715944 0.136298 H\n0.395356 0.784056 0.636298 H\n0.104644 0.284056 0.863702 H\n0.104644 0.784056 0.636298 H\n0.395356 0.284056 0.863702 H\n0.604644 0.215944 0.363702 H\n0.895356 0.715944 0.136298 H\n0.846346 0.856404 0.503059 H\n0.653654 0.356404 0.996941 H\n0.346346 0.143596 0.496941 H\n0.153654 0.643596 0.003059 H\n0.153654 0.143596 0.496941 H\n0.346346 0.643596 0.003059 H\n0.653654 0.856404 0.503059 H\n0.846346 0.356404 0.996941 H\n0.909313 0.972599 0.483721 H\n0.590687 0.472599 0.016279 H\n0.409313 0.027401 0.516279 H\n0.090687 0.527401 0.983721 H\n0.090687 0.027401 0.516279 H\n0.409313 0.527401 0.983721 H\n0.590687 0.972599 0.483721 H\n0.909313 0.472599 0.016279 H\n0.837865 0.954231 0.581046 H\n0.662135 0.454231 0.918954 H\n0.337865 0.045769 0.418954 H\n0.162135 0.545769 0.081046 H\n0.162135 0.045769 0.418954 H\n0.337865 0.545769 0.081046 H\n0.662135 0.954231 0.581046 H\n0.837865 0.454231 0.918954 H\n0.750000 0.412364 0.490669 C\n0.750000 0.912364 0.009331 C\n0.250000 0.587636 0.509331 C\n0.250000 0.087636 0.990669 C\n0.910946 0.153555 0.320373 C\n0.589054 0.653555 0.179627 C\n0.410946 0.846445 0.679627 C\n0.089054 0.346445 0.820373 C\n0.089054 0.846445 0.679627 C\n0.410946 0.346445 0.820373 C\n0.589054 0.153555 0.320373 C\n0.910946 0.653555 0.179627 C\n0.841449 0.937817 0.511087 C\n0.658551 0.437817 0.988913 C\n0.341449 0.062183 0.488913 C\n0.158551 0.562183 0.011087 C\n0.158551 0.062183 0.488913 C\n0.341449 0.562183 0.011087 C\n0.658551 0.937817 0.511087 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",
"nsites": 208,
"nelements": 7,
"elements": [
"Sn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
"energy_per_atom": -5.1899219728846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.75577036,
"band_gap": 3.4304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 H\n0.296930 0.487143 0.434637 H\n0.703070 0.512857 0.934637 H\n0.987143 0.203070 0.684637 H\n0.012857 0.796930 0.184637 H\n0.553300 0.733896 0.180654 H\n0.446700 0.266104 0.680654 H\n0.233896 0.946700 0.430654 H\n0.766104 0.053300 0.930654 H\n0.266104 0.446700 0.319346 H\n0.733896 0.553300 0.819346 H\n0.946700 0.233896 0.569346 H\n0.053300 0.766104 0.069346 H\n0.482537 0.549291 0.375973 H\n0.517463 0.450709 0.875973 H\n0.049291 0.017463 0.625973 H\n0.950709 0.982537 0.125973 H\n0.450709 0.517463 0.124027 H\n0.549291 0.482537 0.624027 H\n0.017463 0.049291 0.374027 H\n0.982537 0.950709 0.874027 H\n0.462079 0.668189 0.338751 H\n0.537921 0.331811 0.838751 H\n0.168189 0.037921 0.588751 H\n0.831811 0.962079 0.088751 H\n0.331811 0.537921 0.161249 H\n0.668189 0.462079 0.661249 H\n0.037921 0.168189 0.411249 H\n0.962079 0.831811 0.911249 H\n0.630138 0.494817 0.400107 H\n0.369862 0.505183 0.900107 H\n0.994817 0.869862 0.650107 H\n0.005183 0.130138 0.150107 H\n0.505183 0.369862 0.099893 H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
"energy_per_atom": -5.674620798413462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1146.64912607,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"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
}
]
}