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=energy_uncorrected&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=2",
"results": [
{
"id": "mp-1204629",
"created_at": "2022-09-04T14:39:13.258715Z",
"structure_string": "P16 H216 C80 N32 Cl8\n1.0\n0.000000 0.000000 13.577792\n16.586907 0.000000 -0.000000\n0.000000 17.392189 0.000000\nP H C N Cl\n16 216 80 32 8\ndirect\n0.301219 0.442335 0.118639 P\n0.698781 0.942335 0.381361 P\n0.198781 0.557665 0.618639 P\n0.801219 0.057665 0.881361 P\n0.698781 0.557665 0.881361 P\n0.301219 0.057665 0.618639 P\n0.801219 0.442335 0.381361 P\n0.198781 0.942335 0.118639 P\n0.412039 0.325858 0.088925 P\n0.587961 0.825858 0.411075 P\n0.087961 0.674142 0.588925 P\n0.912039 0.174142 0.911075 P\n0.587961 0.674142 0.911075 P\n0.412039 0.174142 0.588925 P\n0.912039 0.325858 0.411075 P\n0.087961 0.825858 0.088925 P\n0.472471 0.470770 0.082089 H\n0.527529 0.970770 0.417911 H\n0.027529 0.529230 0.582089 H\n0.972471 0.029230 0.917911 H\n0.527529 0.529230 0.917911 H\n0.472471 0.029230 0.582089 H\n0.972471 0.470770 0.417911 H\n0.027529 0.970770 0.082089 H\n0.406252 0.437625 0.996844 H\n0.593748 0.937625 0.503156 H\n0.093748 0.562375 0.496844 H\n0.906252 0.062375 0.003156 H\n0.593748 0.562375 0.003156 H\n0.406252 0.062375 0.496844 H\n0.906252 0.437625 0.503156 H\n0.093748 0.937625 0.996844 H\n0.261004 0.302590 0.176425 H\n0.738996 0.802590 0.323575 H\n0.238996 0.697410 0.676425 H\n0.761004 0.197410 0.823575 H\n0.738996 0.697410 0.823575 H\n0.261004 0.197410 0.676425 H\n0.761004 0.302590 0.323575 H\n0.238996 0.802590 0.176425 H\n0.265062 0.452376 0.956804 H\n0.734938 0.952376 0.543196 H\n0.234938 0.547624 0.456804 H\n0.765062 0.047624 0.043196 H\n0.734938 0.547624 0.043196 H\n0.265062 0.047624 0.456804 H\n0.765062 0.452376 0.543196 H\n0.234938 0.952376 0.956804 H\n0.149565 0.406632 0.980281 H\n0.850435 0.906632 0.519719 H\n0.350435 0.593368 0.480281 H\n0.649565 0.093368 0.019719 H\n0.850435 0.593368 0.019719 H\n0.149565 0.093368 0.480281 H\n0.649565 0.406632 0.519719 H\n0.350435 0.906632 0.980281 H\n0.156101 0.511606 0.958651 H\n0.843899 0.011605 0.541349 H\n0.343899 0.488395 0.458651 H\n0.656101 0.988394 0.041349 H\n0.843899 0.488395 0.041349 H\n0.156101 0.988394 0.458651 H\n0.656101 0.511606 0.541349 H\n0.343899 0.011605 0.958651 H\n0.127806 0.513638 0.168097 H\n0.872194 0.013638 0.331903 H\n0.372194 0.486362 0.668097 H\n0.627806 0.986362 0.831903 H\n0.872194 0.486362 0.831903 H\n0.127806 0.986362 0.668097 H\n0.627806 0.513638 0.331903 H\n0.372194 0.013638 0.168097 H\n0.076744 0.547246 0.079155 H\n0.923256 0.047246 0.420845 H\n0.423256 0.452754 0.579155 H\n0.576744 0.952754 0.920845 H\n0.923256 0.452754 0.920845 H\n0.076744 0.952754 0.579155 H\n0.576744 0.547246 0.420845 H\n0.423256 0.047246 0.079155 H\n0.066869 0.443668 0.105839 H\n0.933131 0.943668 0.394161 H\n0.433131 0.556332 0.605839 H\n0.566869 0.056332 0.894161 H\n0.933131 0.556332 0.894161 H\n0.066869 0.056332 0.605839 H\n0.566869 0.443668 0.394161 H\n0.433131 0.943668 0.105839 H\n0.271219 0.606861 0.126983 H\n0.728781 0.106861 0.373017 H\n0.228781 0.393139 0.626983 H\n0.771219 0.893139 0.873017 H\n0.728781 0.393139 0.873017 H\n0.271219 0.893139 0.626983 H\n0.771219 0.606861 0.373017 H\n0.228781 0.106861 0.126983 H\n0.255513 0.617418 0.228566 H\n0.744487 0.117418 0.271434 H\n0.244487 0.382582 0.728566 H\n0.755513 0.882582 0.771434 H\n0.744487 0.382582 0.771434 H\n0.255513 0.882582 0.728566 H\n0.755513 0.617418 0.271434 H\n0.244487 0.117418 0.228566 H\n0.377719 0.617233 0.186613 H\n0.622281 0.117233 0.313387 H\n0.122281 0.382767 0.686613 H\n0.877719 0.882767 0.813387 H\n0.622281 0.382767 0.813387 H\n0.377719 0.882767 0.686613 H\n0.877719 0.617233 0.313387 H\n0.122281 0.117233 0.186613 H\n0.346381 0.414098 0.272713 H\n0.653619 0.914098 0.227287 H\n0.153619 0.585902 0.772713 H\n0.846381 0.085902 0.727287 H\n0.653619 0.585902 0.727287 H\n0.346381 0.085902 0.772713 H\n0.846381 0.414098 0.227287 H\n0.153619 0.914098 0.272713 H\n0.421807 0.502709 0.274491 H\n0.578193 0.002709 0.225509 H\n0.078193 0.497291 0.774491 H\n0.921807 0.997291 0.725509 H\n0.578193 0.497291 0.725509 H\n0.421807 0.997291 0.774491 H\n0.921807 0.502709 0.225509 H\n0.078193 0.002709 0.274491 H\n0.298139 0.505589 0.312397 H\n0.701861 0.005589 0.187603 H\n0.201861 0.494411 0.812397 H\n0.798139 0.994411 0.687603 H\n0.701861 0.494411 0.687603 H\n0.298139 0.994411 0.812397 H\n0.798139 0.505589 0.187603 H\n0.201861 0.005589 0.312397 H\n0.568140 0.418256 0.157657 H\n0.431860 0.918256 0.342343 H\n0.931860 0.581744 0.657657 H\n0.068140 0.081744 0.842343 H\n0.431860 0.581744 0.842343 H\n0.568140 0.081744 0.657657 H\n0.068140 0.418256 0.342343 H\n0.931860 0.918256 0.157657 H\n0.545022 0.354099 0.238266 H\n0.454978 0.854099 0.261734 H\n0.954978 0.645901 0.738266 H\n0.045022 0.145901 0.761734 H\n0.454978 0.645901 0.761734 H\n0.545022 0.145901 0.738266 H\n0.045022 0.354099 0.261734 H\n0.954978 0.854099 0.238266 H\n0.650322 0.338092 0.178795 H\n0.349678 0.838092 0.321205 H\n0.849678 0.661908 0.678795 H\n0.150322 0.161908 0.821205 H\n0.349678 0.661908 0.821205 H\n0.650322 0.161908 0.678795 H\n0.150322 0.338092 0.321205 H\n0.849678 0.838092 0.178795 H\n0.488476 0.174308 0.118569 H\n0.511524 0.674308 0.381431 H\n0.011524 0.825692 0.618569 H\n0.988476 0.325692 0.881431 H\n0.511524 0.825692 0.881431 H\n0.488476 0.325692 0.618569 H\n0.988476 0.174308 0.381431 H\n0.011524 0.674308 0.118569 H\n0.605986 0.198793 0.158094 H\n0.394014 0.698793 0.341906 H\n0.894014 0.801207 0.658094 H\n0.105986 0.301207 0.841906 H\n0.394014 0.801207 0.841906 H\n0.605986 0.301207 0.658094 H\n0.105986 0.198793 0.341906 H\n0.894014 0.698793 0.158094 H\n0.497420 0.208061 0.215667 H\n0.502580 0.708061 0.284333 H\n0.002580 0.791939 0.715667 H\n0.997420 0.291939 0.784333 H\n0.502580 0.791939 0.784333 H\n0.497420 0.291939 0.715667 H\n0.997420 0.208061 0.284333 H\n0.002580 0.708061 0.215667 H\n0.554064 0.254536 0.996254 H\n0.445936 0.754536 0.503746 H\n0.945936 0.745464 0.496254 H\n0.054064 0.245464 0.003746 H\n0.445936 0.745464 0.003746 H\n0.554064 0.245464 0.496254 H\n0.054064 0.254536 0.503746 H\n0.945936 0.754536 0.996254 H\n0.482783 0.178818 0.949102 H\n0.517217 0.678818 0.550898 H\n0.017217 0.821182 0.449102 H\n0.982783 0.321182 0.050898 H\n0.517217 0.821182 0.050898 H\n0.482783 0.321182 0.449102 H\n0.982783 0.178818 0.550898 H\n0.017217 0.678818 0.949102 H\n0.478940 0.281477 0.915381 H\n0.521060 0.781477 0.584619 H\n0.021060 0.718523 0.415381 H\n0.978940 0.218523 0.084619 H\n0.521060 0.718523 0.084619 H\n0.478940 0.218523 0.415381 H\n0.978940 0.281477 0.584619 H\n0.021060 0.781477 0.915381 H\n0.246419 0.252486 0.024204 H\n0.753581 0.752486 0.475796 H\n0.253581 0.747514 0.524204 H\n0.746419 0.247514 0.975796 H\n0.753581 0.747514 0.975796 H\n0.246419 0.247514 0.524204 H\n0.746419 0.252486 0.475796 H\n0.253581 0.752486 0.024204 H\n0.295195 0.278856 0.931594 H\n0.704805 0.778856 0.568406 H\n0.204805 0.721144 0.431594 H\n0.795195 0.221144 0.068406 H\n0.704805 0.721144 0.068406 H\n0.295195 0.221144 0.431594 H\n0.795195 0.278856 0.568406 H\n0.204805 0.778856 0.931594 H\n0.303854 0.177283 0.966149 H\n0.696146 0.677283 0.533851 H\n0.196146 0.822717 0.466149 H\n0.803854 0.322717 0.033851 H\n0.696146 0.822717 0.033851 H\n0.303854 0.322717 0.466149 H\n0.803854 0.177283 0.533851 H\n0.196146 0.677283 0.966149 H\n0.412787 0.431943 0.059994 C\n0.587213 0.931943 0.440006 C\n0.087213 0.568057 0.559994 C\n0.912787 0.068057 0.940006 C\n0.587213 0.568057 0.940006 C\n0.412787 0.068057 0.559994 C\n0.912787 0.431943 0.440006 C\n0.087213 0.931943 0.059994 C\n0.306263 0.341500 0.141000 C\n0.693737 0.841500 0.359000 C\n0.193737 0.658500 0.641000 C\n0.806263 0.158500 0.859000 C\n0.693737 0.658500 0.859000 C\n0.306263 0.158500 0.641000 C\n0.806263 0.341500 0.359000 C\n0.193737 0.841500 0.141000 C\n0.194943 0.461520 0.987077 C\n0.805057 0.961520 0.512923 C\n0.305057 0.538480 0.487077 C\n0.694943 0.038480 0.012923 C\n0.805057 0.538480 0.012923 C\n0.194943 0.038480 0.487077 C\n0.694943 0.461520 0.512923 C\n0.305057 0.961520 0.987077 C\n0.115352 0.497224 0.107822 C\n0.884648 0.997224 0.392178 C\n0.384648 0.502776 0.607822 C\n0.615352 0.002776 0.892178 C\n0.884648 0.502776 0.892178 C\n0.115352 0.002776 0.607822 C\n0.615352 0.497224 0.392178 C\n0.384648 0.997224 0.107822 C\n0.302743 0.591923 0.183160 C\n0.697257 0.091923 0.316840 C\n0.197257 0.408077 0.683160 C\n0.802743 0.908077 0.816840 C\n0.697257 0.408077 0.816840 C\n0.302743 0.908077 0.683160 C\n0.802743 0.591923 0.316840 C\n0.197257 0.091923 0.183160 C\n0.345913 0.479974 0.267472 C\n0.654087 0.979974 0.232528 C\n0.154087 0.520026 0.767472 C\n0.845913 0.020026 0.732528 C\n0.654087 0.520026 0.732528 C\n0.345913 0.020026 0.767472 C\n0.845913 0.479974 0.232528 C\n0.154087 0.979974 0.267472 C\n0.572190 0.355796 0.178390 C\n0.427810 0.855796 0.321610 C\n0.927810 0.644204 0.678390 C\n0.072190 0.144204 0.821610 C\n0.427810 0.644204 0.821610 C\n0.572190 0.144204 0.678390 C\n0.072190 0.355796 0.321610 C\n0.927810 0.855796 0.178390 C\n0.527589 0.215540 0.157120 C\n0.472411 0.715540 0.342880 C\n0.972411 0.784460 0.657120 C\n0.027589 0.284460 0.842880 C\n0.472411 0.784460 0.842880 C\n0.527589 0.284460 0.657120 C\n0.027589 0.215540 0.342880 C\n0.972411 0.715540 0.157120 C\n0.484329 0.242623 0.966739 C\n0.515671 0.742623 0.533261 C\n0.015671 0.757377 0.466739 C\n0.984329 0.257377 0.033261 C\n0.515671 0.757377 0.033261 C\n0.484329 0.257377 0.466739 C\n0.984329 0.242623 0.533261 C\n0.015671 0.742623 0.966739 C\n0.306135 0.241227 0.983252 C\n0.693865 0.741227 0.516748 C\n0.193865 0.758773 0.483252 C\n0.806135 0.258773 0.016748 C\n0.693865 0.758773 0.016748 C\n0.306135 0.258773 0.483252 C\n0.806135 0.241227 0.516748 C\n0.193865 0.741227 0.983252 C\n0.208662 0.482534 0.067919 N\n0.791338 0.982534 0.432081 N\n0.291338 0.517466 0.567919 N\n0.708662 0.017466 0.932081 N\n0.791338 0.517466 0.932081 N\n0.208662 0.017466 0.567919 N\n0.708662 0.482534 0.432081 N\n0.291338 0.982534 0.067919 N\n0.306332 0.504096 0.192860 N\n0.693668 0.004096 0.307140 N\n0.193668 0.495904 0.692860 N\n0.806332 0.995904 0.807140 N\n0.693668 0.495904 0.807140 N\n0.306332 0.995904 0.692860 N\n0.806332 0.504096 0.307140 N\n0.193668 0.004096 0.192860 N\n0.518791 0.298877 0.129335 N\n0.481209 0.798877 0.370665 N\n0.981209 0.701123 0.629335 N\n0.018791 0.201123 0.870665 N\n0.481209 0.701123 0.870665 N\n0.518791 0.201123 0.629335 N\n0.018791 0.298877 0.370665 N\n0.981209 0.798877 0.129335 N\n0.401524 0.257844 0.019056 N\n0.598476 0.757844 0.480944 N\n0.098476 0.742156 0.519056 N\n0.901524 0.242156 0.980944 N\n0.598476 0.742156 0.980944 N\n0.401524 0.242156 0.519056 N\n0.901524 0.257844 0.480944 N\n0.098476 0.757844 0.019056 N\n0.406498 0.076764 0.349201 Cl\n0.593502 0.576764 0.150799 Cl\n0.093502 0.923236 0.849201 Cl\n0.906498 0.423236 0.650799 Cl\n0.593502 0.923236 0.650799 Cl\n0.406498 0.423236 0.849201 Cl\n0.906498 0.076764 0.150799 Cl\n0.093502 0.576764 0.349201 Cl\n",
"nsites": 352,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P",
"density": 1.0199856029172383,
"density_atomic": 0.08986567820648259,
"volume": 3916.9570299265597,
"volume_molar": 6.701268916218544,
"formula_full": "P16 H216 C80 N32 Cl8",
"formula_reduced": "P2H27C10N4Cl",
"formula_anonymous": "AB2C4D10E27",
"energy": -1904.77709054,
"energy_per_atom": -5.411298552670455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1888.31309054,
"band_gap": 3.7096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 61
},
{
"id": "mp-1195608",
"created_at": "2022-09-04T14:46:55.769407Z",
"structure_string": "C200 Cl44\n1.0\n-7.420930 -11.592904 2.477862\n-7.420930 11.592904 2.477862\n-0.070916 0.000000 -20.842814\nC Cl\n200 44\ndirect\n0.317225 0.717958 0.652867 C\n0.717958 0.317225 0.152867 C\n0.389865 0.747123 0.610741 C\n0.747123 0.389865 0.110741 C\n0.453420 0.857834 0.614917 C\n0.857834 0.453420 0.114917 C\n0.428766 0.934112 0.653911 C\n0.934112 0.428766 0.153911 C\n0.357445 0.905276 0.696694 C\n0.905276 0.357445 0.196694 C\n0.308608 0.800702 0.701350 C\n0.800702 0.308608 0.201350 C\n0.294913 0.785143 0.766656 C\n0.785143 0.294913 0.266656 C\n0.279931 0.686534 0.782770 C\n0.686534 0.279931 0.282770 C\n0.245650 0.588605 0.724369 C\n0.588605 0.245650 0.224369 C\n0.287475 0.616489 0.664978 C\n0.616489 0.287475 0.164978 C\n0.329657 0.545606 0.639849 C\n0.545606 0.329657 0.139849 C\n0.399351 0.572523 0.600290 C\n0.572523 0.399351 0.100290 C\n0.428421 0.672030 0.585593 C\n0.672030 0.428421 0.085593 C\n0.534835 0.707116 0.576404 C\n0.707116 0.534835 0.076404 C\n0.599230 0.814162 0.583812 C\n0.814162 0.599230 0.083812 C\n0.557212 0.893861 0.601315 C\n0.893861 0.557212 0.101315 C\n0.628425 0.004533 0.626159 C\n0.004533 0.628425 0.126159 C\n0.602035 0.076904 0.667970 C\n0.076904 0.602035 0.167970 C\n0.501982 0.041355 0.680434 C\n0.041355 0.501982 0.180434 C\n0.475730 0.092510 0.741784 C\n0.092510 0.475730 0.241784 C\n0.389933 0.997185 0.751782 C\n0.997185 0.389933 0.251782 C\n0.383355 0.983753 0.814003 C\n0.983753 0.383355 0.314003 C\n0.336138 0.878808 0.821668 C\n0.878808 0.336138 0.321668 C\n0.374377 0.877864 0.888410 C\n0.877864 0.374377 0.388410 C\n0.368367 0.783393 0.902987 C\n0.783393 0.368367 0.402987 C\n0.316829 0.685929 0.849903 C\n0.685929 0.316829 0.349903 C\n0.321772 0.584411 0.864231 C\n0.584411 0.321772 0.364231 C\n0.329504 0.512556 0.804039 C\n0.512556 0.329504 0.304039 C\n0.294229 0.512964 0.740638 C\n0.512964 0.294229 0.240638 C\n0.332362 0.470771 0.682741 C\n0.470771 0.332362 0.182741 C\n0.445876 0.479793 0.706824 C\n0.479793 0.445876 0.206824 C\n0.520733 0.514313 0.669120 C\n0.514313 0.520733 0.169120 C\n0.488334 0.536371 0.602077 C\n0.536371 0.488334 0.102077 C\n0.576550 0.632277 0.592710 C\n0.632277 0.576550 0.092710 C\n0.683974 0.665740 0.622336 C\n0.665740 0.683974 0.122336 C\n0.754932 0.770805 0.620052 C\n0.770805 0.754932 0.120052 C\n0.712738 0.844080 0.599759 C\n0.844080 0.712738 0.099759 C\n0.781241 0.953730 0.618281 C\n0.953730 0.781241 0.118281 C\n0.742146 0.040639 0.620357 C\n0.040639 0.742146 0.120357 C\n0.822916 0.123872 0.682796 C\n0.123872 0.822916 0.182796 C\n0.796507 0.183525 0.727263 C\n0.183525 0.796507 0.227263 C\n0.686427 0.180102 0.716576 C\n0.180102 0.686427 0.216576 C\n0.671395 0.184230 0.787336 C\n0.184230 0.671395 0.287336 C\n0.573406 0.139119 0.802052 C\n0.139119 0.573406 0.302052 C\n0.570912 0.114081 0.865028 C\n0.114081 0.570912 0.365028 C\n0.461253 0.062242 0.878768 C\n0.062242 0.461253 0.378768 C\n0.454594 0.990371 0.930955 C\n0.990371 0.454594 0.430955 C\n0.558483 0.983477 0.959567 C\n0.983477 0.558483 0.459567 C\n0.547842 0.893252 0.981783 C\n0.893252 0.547842 0.481783 C\n0.443233 0.794162 0.968541 C\n0.794162 0.443233 0.468541 C\n0.481983 0.707018 0.960403 C\n0.707018 0.481983 0.460403 C\n0.425613 0.610226 0.913614 C\n0.610226 0.425613 0.413614 C\n0.479840 0.550174 0.890390 C\n0.550174 0.479840 0.390390 C\n0.410937 0.469299 0.823633 C\n0.469299 0.410937 0.323633 C\n0.478835 0.472339 0.773942 C\n0.472339 0.478835 0.273942 C\n0.585449 0.496729 0.800016 C\n0.496729 0.585449 0.300016 C\n0.660993 0.532597 0.763298 C\n0.532597 0.660993 0.263298 C\n0.632407 0.547197 0.698107 C\n0.547197 0.632407 0.198107 C\n0.716932 0.618817 0.675605 C\n0.618817 0.716932 0.175605 C\n0.822230 0.668912 0.718616 C\n0.668912 0.822230 0.218616 C\n0.907696 0.755706 0.700094 C\n0.755706 0.907696 0.200094 C\n0.862609 0.813095 0.657393 C\n0.813095 0.862609 0.157393 C\n0.925398 0.922676 0.678466 C\n0.922676 0.925398 0.178466 C\n0.884726 0.992688 0.658974 C\n0.992688 0.884726 0.158974 C\n0.922499 0.104662 0.701310 C\n0.104662 0.922499 0.201310 C\n0.953672 0.107281 0.775814 C\n0.107281 0.953672 0.275814 C\n0.921694 0.166885 0.822084 C\n0.166885 0.921694 0.322084 C\n0.857816 0.227621 0.800619 C\n0.227621 0.857816 0.300619 C\n0.766727 0.207343 0.834227 C\n0.207343 0.766727 0.334227 C\n0.766011 0.178379 0.895261 C\n0.178379 0.766011 0.395261 C\n0.666876 0.125077 0.909419 C\n0.125077 0.666876 0.409419 C\n0.660275 0.052105 0.954124 C\n0.052105 0.660275 0.454124 C\n0.749444 0.027899 0.974069 C\n0.027899 0.749444 0.474069 C\n0.734774 0.927189 0.986475 C\n0.927189 0.734774 0.486475 C\n0.633858 0.863623 0.991490 C\n0.863623 0.633858 0.491490 C\n0.594166 0.749575 0.977754 C\n0.749575 0.594166 0.477754 C\n0.651952 0.694440 0.953447 C\n0.694440 0.651952 0.453447 C\n0.591250 0.588353 0.911960 C\n0.588353 0.591250 0.411960 C\n0.640806 0.525122 0.874544 C\n0.525122 0.640806 0.374544 C\n0.764510 0.589741 0.879514 C\n0.589741 0.764510 0.379514 C\n0.765527 0.586278 0.806096 C\n0.586278 0.765527 0.306096 C\n0.846182 0.655187 0.785101 C\n0.655187 0.846182 0.285101 C\n0.943952 0.735798 0.840275 C\n0.735798 0.943952 0.340275 C\n0.995054 0.839952 0.823319 C\n0.839952 0.995054 0.323319 C\n0.982348 0.848239 0.760030 C\n0.848239 0.982348 0.260030 C\n0.009331 0.954664 0.743352 C\n0.954664 0.009331 0.243352 C\n0.995202 0.035416 0.796014 C\n0.035416 0.995202 0.296014 C\n0.004170 0.023761 0.862222 C\n0.023761 0.004170 0.362222 C\n0.968559 0.081621 0.906755 C\n0.081621 0.968559 0.406755 C\n0.928299 0.151532 0.887083 C\n0.151532 0.928299 0.387083 C\n0.871411 0.185942 0.935308 C\n0.185942 0.871411 0.435308 C\n0.862329 0.108754 0.983670 C\n0.108754 0.862329 0.483670 C\n0.943967 0.056259 0.971026 C\n0.056259 0.943967 0.471026 C\n0.902339 0.935893 0.960415 C\n0.935893 0.902339 0.460415 C\n0.805142 0.874631 0.973148 C\n0.874631 0.805142 0.473148 C\n0.762037 0.758501 0.953130 C\n0.758501 0.762037 0.453130 C\n0.814800 0.708304 0.916980 C\n0.708304 0.814800 0.416980 C\n0.906594 0.771542 0.900903 C\n0.771542 0.906594 0.400903 C\n0.950574 0.883299 0.923138 C\n0.883299 0.950574 0.423138 C\n0.026509 0.934085 0.882714 C\n0.934085 0.026509 0.382714 C\n0.098600 0.517764 0.698056 Cl\n0.517764 0.098600 0.198056 Cl\n0.426091 0.190528 0.723762 Cl\n0.190528 0.426091 0.223762 Cl\n0.207696 0.515981 0.895792 Cl\n0.515981 0.207696 0.395792 Cl\n0.244715 0.332298 0.635755 Cl\n0.332298 0.244715 0.135755 Cl\n0.452317 0.417125 0.533107 Cl\n0.417125 0.452317 0.033107 Cl\n0.750821 0.089948 0.544159 Cl\n0.089948 0.750821 0.044159 Cl\n0.682423 0.295392 0.687462 Cl\n0.295392 0.682423 0.187462 Cl\n0.423775 0.170375 0.904622 Cl\n0.170375 0.423775 0.404622 Cl\n0.413800 0.036358 0.003725 Cl\n0.036358 0.413800 0.503725 Cl\n0.382693 0.793711 0.039144 Cl\n0.793711 0.382693 0.539144 Cl\n0.340645 0.335165 0.833028 Cl\n0.335165 0.340645 0.333028 Cl\n0.984342 0.694883 0.657831 Cl\n0.694883 0.984342 0.157831 Cl\n0.034104 0.201040 0.680443 Cl\n0.201040 0.034104 0.180443 Cl\n0.944296 0.369360 0.818150 Cl\n0.369360 0.944296 0.318150 Cl\n0.613319 0.404318 0.902173 Cl\n0.404318 0.613319 0.402173 Cl\n0.846271 0.530162 0.917287 Cl\n0.530162 0.846271 0.417287 Cl\n0.044793 0.683434 0.859143 Cl\n0.683434 0.044793 0.359143 Cl\n0.145746 0.011123 0.734733 Cl\n0.011123 0.145746 0.234733 Cl\n0.953513 0.325319 0.981089 Cl\n0.325319 0.953513 0.481089 Cl\n0.892241 0.177634 0.071156 Cl\n0.177634 0.892241 0.571156 Cl\n0.065772 0.118152 0.039125 Cl\n0.118152 0.065772 0.539125 Cl\n0.166189 0.982384 0.929090 Cl\n0.982384 0.166189 0.429090 Cl\n",
"nsites": 244,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.832489214118285,
"density_atomic": 0.06796100500317605,
"volume": 3590.2941692606964,
"volume_molar": 8.861170843071795,
"formula_full": "C200 Cl44",
"formula_reduced": "C50Cl11",
"formula_anonymous": "A11B50",
"energy": -1910.08019844,
"energy_per_atom": -7.8281975345901635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1883.06419844,
"band_gap": 1.6839,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0111856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.304000Z",
"spacegroup": 9
},
{
"id": "mp-1198351",
"created_at": "2022-09-04T14:43:39.002155Z",
"structure_string": "La24 Mo48 O180\n1.0\n0.000000 -13.262325 0.000000\n-14.033731 0.000000 1.283325\n0.011747 0.000000 -20.358192\nLa Mo O\n24 48 180\ndirect\n0.632325 0.555995 0.709661 La\n0.132325 0.944005 0.290339 La\n0.367675 0.444005 0.290339 La\n0.867675 0.055995 0.709661 La\n0.617146 0.715933 0.545847 La\n0.117146 0.784067 0.454153 La\n0.382854 0.284067 0.454153 La\n0.882854 0.215933 0.545847 La\n0.114375 0.647848 0.622867 La\n0.614375 0.852152 0.377133 La\n0.885625 0.352152 0.377133 La\n0.385625 0.147848 0.622867 La\n0.341536 0.822559 0.944830 La\n0.841536 0.677441 0.055170 La\n0.658464 0.177441 0.055170 La\n0.158464 0.322559 0.944830 La\n0.374973 0.977004 0.794067 La\n0.874973 0.522996 0.205933 La\n0.625027 0.022996 0.205933 La\n0.125027 0.477004 0.794067 La\n0.873059 0.888746 0.865649 La\n0.373059 0.611254 0.134351 La\n0.126941 0.111254 0.134351 La\n0.626941 0.388746 0.865649 La\n0.652729 0.433573 0.516285 Mo\n0.152729 0.066427 0.483715 Mo\n0.347271 0.566427 0.483715 Mo\n0.847271 0.933573 0.516285 Mo\n0.414901 0.588717 0.819525 Mo\n0.914901 0.911283 0.180475 Mo\n0.585099 0.411283 0.180475 Mo\n0.085099 0.088717 0.819525 Mo\n0.405551 0.730054 0.661978 Mo\n0.905551 0.769946 0.338022 Mo\n0.594449 0.269946 0.338022 Mo\n0.094449 0.230054 0.661978 Mo\n0.402366 0.873448 0.510653 Mo\n0.902366 0.626552 0.489347 Mo\n0.597634 0.126552 0.489347 Mo\n0.097634 0.373448 0.510653 Mo\n0.581838 0.782171 0.860101 Mo\n0.081838 0.717829 0.139899 Mo\n0.418162 0.217829 0.139899 Mo\n0.918162 0.282171 0.860101 Mo\n0.588031 0.985206 0.646833 Mo\n0.088031 0.514794 0.353167 Mo\n0.411969 0.014794 0.353167 Mo\n0.911969 0.485206 0.646833 Mo\n0.148113 0.775787 0.790465 Mo\n0.648113 0.724213 0.209535 Mo\n0.851887 0.224213 0.209535 Mo\n0.351887 0.275787 0.790465 Mo\n0.142467 0.922049 0.633734 Mo\n0.642467 0.577951 0.366266 Mo\n0.857533 0.077951 0.366266 Mo\n0.357533 0.422049 0.633734 Mo\n0.163166 0.598847 0.979559 Mo\n0.663166 0.901153 0.020441 Mo\n0.836834 0.401153 0.020441 Mo\n0.336834 0.098847 0.979559 Mo\n0.063599 0.874744 0.016382 Mo\n0.563599 0.625256 0.983618 Mo\n0.936401 0.125256 0.983618 Mo\n0.436401 0.374744 0.016382 Mo\n0.841354 0.784053 0.672307 Mo\n0.341354 0.715947 0.327693 Mo\n0.158646 0.215947 0.327693 Mo\n0.658646 0.284053 0.672307 Mo\n0.656378 0.095812 0.856881 Mo\n0.156378 0.404188 0.143119 Mo\n0.343622 0.904188 0.143119 Mo\n0.843622 0.595812 0.856881 Mo\n0.808263 0.523171 0.698037 O\n0.308263 0.976829 0.301963 O\n0.191737 0.476829 0.301963 O\n0.691737 0.023171 0.698037 O\n0.476511 0.462353 0.664496 O\n0.976511 0.037647 0.335504 O\n0.523489 0.537647 0.335504 O\n0.023489 0.962353 0.664496 O\n0.656590 0.537085 0.577246 O\n0.156590 0.962915 0.422754 O\n0.343410 0.462915 0.422754 O\n0.843410 0.037085 0.577246 O\n0.732115 0.708816 0.668929 O\n0.232115 0.791184 0.331071 O\n0.267885 0.291184 0.331071 O\n0.767885 0.208816 0.668929 O\n0.523397 0.664961 0.645532 O\n0.023397 0.835039 0.354468 O\n0.476603 0.335039 0.354468 O\n0.976603 0.164961 0.645532 O\n0.591073 0.697810 0.789555 O\n0.091073 0.802190 0.210445 O\n0.408927 0.302190 0.210445 O\n0.908927 0.197810 0.789555 O\n0.647283 0.693026 0.418178 O\n0.147283 0.806974 0.581822 O\n0.352717 0.306974 0.581822 O\n0.852717 0.193026 0.418178 O\n0.793463 0.677076 0.528299 O\n0.293463 0.822924 0.471701 O\n0.206537 0.322924 0.471701 O\n0.706537 0.177076 0.528299 O\n0.737151 0.863986 0.496148 O\n0.237151 0.636014 0.503852 O\n0.262849 0.136014 0.503852 O\n0.762849 0.363986 0.496148 O\n0.466160 0.624414 0.497595 O\n0.966160 0.875586 0.502405 O\n0.533840 0.375586 0.502405 O\n0.033840 0.124414 0.497595 O\n0.528862 0.833437 0.481287 O\n0.028862 0.666563 0.518713 O\n0.471138 0.166563 0.518713 O\n0.971138 0.333437 0.481287 O\n0.600063 0.860550 0.626232 O\n0.100063 0.639450 0.373768 O\n0.399937 0.139450 0.373768 O\n0.899937 0.360550 0.626232 O\n0.121332 0.481395 0.559137 O\n0.621332 0.018605 0.440862 O\n0.878668 0.518605 0.440862 O\n0.378668 0.981395 0.559137 O\n0.287636 0.672538 0.645247 O\n0.787636 0.827462 0.354753 O\n0.712364 0.327462 0.354753 O\n0.212364 0.172538 0.645247 O\n0.138772 0.817248 0.709150 O\n0.638772 0.682752 0.290850 O\n0.861228 0.182752 0.290850 O\n0.361228 0.317248 0.709150 O\n0.952815 0.711327 0.666777 O\n0.452815 0.788673 0.333223 O\n0.047185 0.288673 0.333223 O\n0.547185 0.211327 0.666777 O\n0.552818 0.866846 0.971301 O\n0.052818 0.633154 0.028699 O\n0.447182 0.133154 0.028699 O\n0.947182 0.366846 0.971301 O\n0.350081 0.898317 0.054374 O\n0.850081 0.601683 0.945626 O\n0.649919 0.101683 0.945626 O\n0.149919 0.398317 0.054374 O\n0.203437 0.695563 0.934669 O\n0.703437 0.804437 0.065331 O\n0.796563 0.304437 0.065331 O\n0.296563 0.195563 0.934669 O\n0.162573 0.893199 0.961522 O\n0.662573 0.606801 0.038478 O\n0.837427 0.106801 0.038478 O\n0.337427 0.393199 0.961522 O\n0.437672 0.677688 0.890489 O\n0.937672 0.822312 0.109511 O\n0.562328 0.322312 0.109511 O\n0.062328 0.177688 0.890489 O\n0.467369 0.850357 0.850945 O\n0.967369 0.649643 0.149055 O\n0.532631 0.149643 0.149055 O\n0.032631 0.350357 0.850945 O\n0.360256 0.992961 0.921655 O\n0.860256 0.507039 0.078345 O\n0.639744 0.007039 0.078345 O\n0.139744 0.492961 0.921655 O\n0.261153 0.823905 0.831217 O\n0.761153 0.676095 0.168783 O\n0.738847 0.176095 0.168783 O\n0.238847 0.323905 0.831217 O\n0.543297 0.040078 0.823938 O\n0.043297 0.459922 0.176062 O\n0.456703 0.959922 0.176062 O\n0.956703 0.540078 0.823938 O\n0.195967 0.023521 0.831669 O\n0.695967 0.476479 0.168331 O\n0.804033 0.976479 0.168331 O\n0.304033 0.523521 0.831669 O\n0.350501 0.148056 0.772442 O\n0.850501 0.351944 0.227558 O\n0.649499 0.851944 0.227558 O\n0.149499 0.648056 0.772442 O\n0.404417 0.831947 0.718864 O\n0.904417 0.668053 0.281136 O\n0.595583 0.168053 0.281136 O\n0.095583 0.331947 0.718864 O\n0.469714 0.014925 0.687901 O\n0.969714 0.485075 0.312099 O\n0.530286 0.985075 0.312099 O\n0.030286 0.514925 0.687901 O\n0.246234 0.967516 0.681589 O\n0.746234 0.532484 0.318411 O\n0.753766 0.032484 0.318411 O\n0.253766 0.467516 0.681589 O\n0.981178 0.007702 0.802063 O\n0.481178 0.492298 0.197937 O\n0.018822 0.992298 0.197937 O\n0.518822 0.507702 0.802063 O\n0.840442 0.715812 0.835816 O\n0.340442 0.784188 0.164184 O\n0.159558 0.284188 0.164184 O\n0.659558 0.215812 0.835816 O\n0.964412 0.013659 0.937522 O\n0.464412 0.486341 0.062478 O\n0.035588 0.986341 0.062478 O\n0.535588 0.513659 0.937522 O\n0.763876 0.918890 0.966237 O\n0.263876 0.581110 0.033763 O\n0.236124 0.081110 0.033763 O\n0.736124 0.418890 0.966237 O\n0.681531 0.859793 0.849075 O\n0.181531 0.640207 0.150925 O\n0.318469 0.140207 0.150925 O\n0.818469 0.359793 0.849075 O\n0.846033 0.870548 0.743694 O\n0.346033 0.629452 0.256306 O\n0.153967 0.129452 0.256306 O\n0.653967 0.370548 0.743694 O\n0.039992 0.812461 0.836318 O\n0.539992 0.687539 0.163682 O\n0.960008 0.187539 0.163682 O\n0.460008 0.312461 0.836318 O\n0.958833 0.818653 0.972571 O\n0.458833 0.681347 0.027429 O\n0.041167 0.181347 0.027429 O\n0.541167 0.318653 0.972571 O\n0.772035 0.036980 0.827239 O\n0.272035 0.463020 0.172761 O\n0.227965 0.963020 0.172761 O\n0.727965 0.536980 0.827239 O\n0.662094 0.358916 0.606040 O\n0.162094 0.141084 0.393960 O\n0.337906 0.641084 0.393960 O\n0.837906 0.858916 0.606040 O\n0.652545 0.504513 0.440446 O\n0.152545 0.995487 0.559554 O\n0.347455 0.495487 0.559554 O\n0.847455 0.004513 0.440446 O\n0.414105 0.955792 0.428184 O\n0.914105 0.544208 0.571816 O\n0.585895 0.044208 0.571816 O\n0.085895 0.455792 0.428184 O\n0.396923 0.648570 0.747149 O\n0.896923 0.851430 0.252851 O\n0.603077 0.351430 0.252851 O\n0.103077 0.148570 0.747149 O\n0.411480 0.792263 0.581829 O\n0.911480 0.707737 0.418171 O\n0.588520 0.207737 0.418171 O\n0.088520 0.292263 0.581829 O\n0.133185 0.797581 0.073117 O\n0.633185 0.702419 0.926883 O\n0.866815 0.202419 0.926883 O\n0.366815 0.297581 0.073117 O\n",
"nsites": 252,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.741511513388746,
"density_atomic": 0.0665106875443036,
"volume": 3788.8647569932223,
"volume_molar": 9.05439559016523,
"formula_full": "La24 Mo48 O180",
"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -2159.7580705,
"energy_per_atom": -8.570468533730159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1882.4020705,
"band_gap": 2.5836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
},
{
"id": "mp-1205212",
"created_at": "2022-09-04T14:39:21.661648Z",
"structure_string": "B128 F192\n1.0\n0.000000 -7.504296 0.000000\n-24.044719 0.000000 7.232605\n-0.003392 0.000000 -26.106238\nB F\n128 192\ndirect\n0.176213 0.685744 0.393143 B\n0.176213 0.314256 0.106857 B\n0.823787 0.314256 0.606857 B\n0.823787 0.685744 0.893143 B\n0.395024 0.662031 0.365171 B\n0.395024 0.337969 0.134829 B\n0.604976 0.337969 0.634829 B\n0.604976 0.662031 0.865171 B\n0.388193 0.589808 0.331712 B\n0.388193 0.410192 0.168288 B\n0.611807 0.410192 0.668288 B\n0.611807 0.589808 0.831712 B\n0.256207 0.645387 0.314161 B\n0.256207 0.354613 0.185839 B\n0.743793 0.354613 0.685839 B\n0.743793 0.645387 0.814161 B\n0.491344 0.637680 0.413981 B\n0.491344 0.362320 0.086019 B\n0.508656 0.362320 0.586019 B\n0.508656 0.637680 0.913981 B\n0.537756 0.712644 0.359157 B\n0.537756 0.287356 0.140843 B\n0.462244 0.287356 0.640843 B\n0.462244 0.712644 0.859157 B\n0.117023 0.591333 0.281872 B\n0.117023 0.408667 0.218128 B\n0.882977 0.408667 0.718128 B\n0.882977 0.591333 0.781872 B\n0.235691 0.692742 0.278662 B\n0.235691 0.307258 0.221338 B\n0.764309 0.307258 0.721338 B\n0.764309 0.692742 0.778662 B\n0.209184 0.413309 0.962115 B\n0.209184 0.586691 0.537885 B\n0.790816 0.586691 0.037885 B\n0.790816 0.413309 0.462115 B\n0.227940 0.406998 0.891655 B\n0.227940 0.593002 0.608345 B\n0.772060 0.593002 0.108345 B\n0.772060 0.406998 0.391655 B\n0.414406 0.440890 0.875176 B\n0.414406 0.559110 0.624824 B\n0.585594 0.559110 0.124824 B\n0.585594 0.440890 0.375176 B\n0.416337 0.379717 0.905981 B\n0.416337 0.620283 0.594019 B\n0.583663 0.620283 0.094019 B\n0.583663 0.379717 0.405981 B\n0.130682 0.469759 0.891379 B\n0.130682 0.530241 0.608621 B\n0.869318 0.530241 0.108621 B\n0.869318 0.469759 0.391379 B\n0.098180 0.357182 0.850293 B\n0.098180 0.642818 0.649707 B\n0.901820 0.642818 0.149707 B\n0.901820 0.357182 0.350293 B\n0.624191 0.403368 0.929855 B\n0.624191 0.596632 0.570145 B\n0.375809 0.596632 0.070145 B\n0.375809 0.403368 0.429855 B\n0.412340 0.308738 0.892798 B\n0.412340 0.691262 0.607202 B\n0.587660 0.691262 0.107202 B\n0.587660 0.308738 0.392798 B\n0.092695 0.863654 0.043630 B\n0.092695 0.136346 0.456370 B\n0.907305 0.136346 0.956370 B\n0.907305 0.863654 0.543630 B\n0.315168 0.851429 0.067675 B\n0.315168 0.148571 0.432325 B\n0.684832 0.148571 0.932325 B\n0.684832 0.851429 0.567675 B\n0.318477 0.867844 0.138839 B\n0.318477 0.132156 0.361161 B\n0.681523 0.132156 0.861161 B\n0.681523 0.867844 0.638839 B\n0.170974 0.815425 0.092141 B\n0.170974 0.184575 0.407859 B\n0.829026 0.184575 0.907859 B\n0.829026 0.815425 0.592141 B\n0.412867 0.916797 0.082878 B\n0.412867 0.083203 0.417122 B\n0.587133 0.083203 0.917122 B\n0.587133 0.916797 0.582878 B\n0.450951 0.809941 0.019796 B\n0.450951 0.190059 0.480204 B\n0.549049 0.190059 0.980204 B\n0.549049 0.809941 0.519796 B\n0.025329 0.824770 0.145172 B\n0.025329 0.175230 0.354828 B\n0.974671 0.175230 0.854828 B\n0.974671 0.824770 0.645172 B\n0.147769 0.747413 0.055683 B\n0.147769 0.252587 0.444317 B\n0.852231 0.252587 0.944317 B\n0.852231 0.747413 0.555683 B\n0.150465 0.858175 0.847614 B\n0.150465 0.141825 0.652386 B\n0.849535 0.141825 0.152386 B\n0.849535 0.858175 0.347614 B\n0.365339 0.890955 0.848961 B\n0.365339 0.109045 0.651039 B\n0.634661 0.109045 0.151039 B\n0.634661 0.890955 0.348961 B\n0.377795 0.932287 0.805105 B\n0.377795 0.067713 0.694895 B\n0.622205 0.067713 0.194895 B\n0.622205 0.932287 0.305105 B\n0.224197 0.944038 0.867376 B\n0.224197 0.055962 0.632624 B\n0.775803 0.055962 0.132624 B\n0.775803 0.944038 0.367376 B\n0.457967 0.843749 0.793209 B\n0.457967 0.156251 0.706791 B\n0.542033 0.156251 0.206791 B\n0.542033 0.843749 0.293209 B\n0.503196 0.888433 0.900166 B\n0.503196 0.111567 0.599834 B\n0.496804 0.111567 0.099834 B\n0.496804 0.888433 0.400166 B\n0.084355 0.979665 0.836146 B\n0.084355 0.020335 0.663854 B\n0.915645 0.020335 0.163854 B\n0.915645 0.979665 0.336146 B\n0.195046 0.968188 0.935288 B\n0.195046 0.031812 0.564712 B\n0.804954 0.031812 0.064712 B\n0.804954 0.968188 0.435288 B\n0.063115 0.652871 0.408285 F\n0.063115 0.347129 0.091715 F\n0.936885 0.347129 0.591715 F\n0.936885 0.652871 0.908285 F\n0.151457 0.740262 0.409154 F\n0.151457 0.259738 0.090846 F\n0.848543 0.259738 0.590846 F\n0.848543 0.740262 0.909154 F\n0.296634 0.554269 0.352736 F\n0.296634 0.445731 0.147264 F\n0.703366 0.445731 0.647264 F\n0.703366 0.554269 0.852736 F\n0.520039 0.568298 0.297098 F\n0.520039 0.431702 0.202902 F\n0.479961 0.431702 0.702902 F\n0.479961 0.568298 0.797098 F\n0.407309 0.645421 0.460766 F\n0.407309 0.354579 0.039234 F\n0.592691 0.354579 0.539234 F\n0.592691 0.645421 0.960766 F\n0.658018 0.619182 0.410806 F\n0.658018 0.380818 0.089194 F\n0.341982 0.380818 0.589194 F\n0.341982 0.619182 0.910806 F\n0.478490 0.763370 0.359559 F\n0.478490 0.236630 0.140441 F\n0.521510 0.236630 0.640441 F\n0.521510 0.763370 0.859559 F\n0.711966 0.703728 0.351231 F\n0.711966 0.296272 0.148769 F\n0.288034 0.296272 0.648769 F\n0.288034 0.703728 0.851231 F\n0.950542 0.589931 0.298531 F\n0.950542 0.410069 0.201469 F\n0.049458 0.410069 0.701469 F\n0.049458 0.589931 0.798531 F\n0.167569 0.554470 0.236541 F\n0.167569 0.445530 0.263459 F\n0.832431 0.445530 0.763459 F\n0.832431 0.554470 0.736541 F\n0.115941 0.733474 0.291302 F\n0.115941 0.266526 0.208698 F\n0.884059 0.266526 0.708698 F\n0.884059 0.733474 0.791302 F\n0.341691 0.689154 0.236740 F\n0.341691 0.310846 0.263260 F\n0.658309 0.310846 0.763260 F\n0.658309 0.689154 0.736740 F\n0.286116 0.453428 0.000190 F\n0.286116 0.546572 0.499810 F\n0.713884 0.546572 0.999810 F\n0.713884 0.453428 0.500190 F\n0.083147 0.382900 0.975103 F\n0.083147 0.617100 0.524897 F\n0.916853 0.617100 0.024897 F\n0.916853 0.382900 0.475103 F\n0.475127 0.490186 0.907209 F\n0.475127 0.509814 0.592791 F\n0.524873 0.509814 0.092791 F\n0.524873 0.490186 0.407209 F\n0.465386 0.426133 0.823799 F\n0.465386 0.573867 0.676201 F\n0.534614 0.573867 0.176201 F\n0.534614 0.426133 0.323799 F\n0.055241 0.501040 0.936289 F\n0.055241 0.498960 0.563711 F\n0.944759 0.498960 0.063711 F\n0.944759 0.501040 0.436289 F\n0.105553 0.484344 0.847038 F\n0.105553 0.515656 0.652962 F\n0.894447 0.515656 0.152962 F\n0.894447 0.484344 0.347038 F\n0.054702 0.310372 0.862344 F\n0.054702 0.689628 0.637656 F\n0.945298 0.689628 0.137656 F\n0.945298 0.310372 0.362344 F\n0.042008 0.360651 0.802693 F\n0.042008 0.639349 0.697307 F\n0.957992 0.639349 0.197307 F\n0.957992 0.360651 0.302693 F\n0.657577 0.420718 0.982064 F\n0.657577 0.579282 0.517936 F\n0.342423 0.579282 0.017936 F\n0.342423 0.420718 0.482064 F\n0.762381 0.400711 0.896685 F\n0.762381 0.599289 0.603315 F\n0.237619 0.599289 0.103315 F\n0.237619 0.400711 0.396685 F\n0.354359 0.283214 0.927945 F\n0.354359 0.716786 0.572055 F\n0.645641 0.716786 0.072055 F\n0.645641 0.283214 0.427945 F\n0.997349 0.907768 0.069699 F\n0.997349 0.092232 0.430301 F\n0.002651 0.092232 0.930301 F\n0.002651 0.907768 0.569699 F\n0.050432 0.836936 0.994016 F\n0.050432 0.163064 0.505984 F\n0.949568 0.163064 0.005984 F\n0.949568 0.836936 0.494016 F\n0.241293 0.914649 0.170498 F\n0.241293 0.085351 0.329502 F\n0.758707 0.085351 0.829502 F\n0.758707 0.914649 0.670498 F\n0.448553 0.844697 0.160501 F\n0.448553 0.155303 0.339499 F\n0.551447 0.155303 0.839499 F\n0.551447 0.844697 0.660501 F\n0.330733 0.958632 0.070608 F\n0.330733 0.041368 0.429392 F\n0.669267 0.041368 0.929392 F\n0.669267 0.958632 0.570608 F\n0.580670 0.924525 0.099432 F\n0.580670 0.075475 0.400568 F\n0.419330 0.075475 0.900568 F\n0.419330 0.924525 0.599432 F\n0.385087 0.766894 0.980810 F\n0.385087 0.233106 0.519190 F\n0.614913 0.233106 0.019190 F\n0.614913 0.766894 0.480810 F\n0.627025 0.816624 0.019571 F\n0.627025 0.183376 0.480429 F\n0.372975 0.183376 0.980429 F\n0.372975 0.816624 0.519571 F\n0.858400 0.839407 0.138657 F\n0.858400 0.160593 0.361343 F\n0.141600 0.160593 0.861343 F\n0.141600 0.839407 0.638657 F\n0.066293 0.811548 0.189471 F\n0.066293 0.188452 0.310529 F\n0.933707 0.188452 0.810529 F\n0.933707 0.811548 0.689471 F\n0.020279 0.730510 0.019358 F\n0.020279 0.269490 0.480642 F\n0.979721 0.269490 0.980642 F\n0.979721 0.730510 0.519358 F\n0.255557 0.708061 0.064206 F\n0.255557 0.291939 0.435794 F\n0.744443 0.291939 0.935794 F\n0.744443 0.708061 0.564206 F\n0.032772 0.851959 0.808727 F\n0.032772 0.148041 0.691273 F\n0.967228 0.148041 0.191273 F\n0.967228 0.851959 0.308727 F\n0.129623 0.830092 0.883109 F\n0.129623 0.169908 0.616891 F\n0.870377 0.169908 0.116891 F\n0.870377 0.830092 0.383109 F\n0.293776 0.918495 0.757059 F\n0.293776 0.081505 0.742941 F\n0.706224 0.081505 0.242941 F\n0.706224 0.918495 0.257059 F\n0.510692 0.969453 0.812155 F\n0.510692 0.030547 0.687845 F\n0.489308 0.030547 0.187845 F\n0.489308 0.969453 0.312155 F\n0.362603 0.799764 0.765844 F\n0.362603 0.200236 0.734156 F\n0.637397 0.200236 0.234156 F\n0.637397 0.799764 0.265844 F\n0.629463 0.844809 0.781402 F\n0.629463 0.155191 0.718598 F\n0.370538 0.155191 0.218598 F\n0.370538 0.844809 0.281402 F\n0.436134 0.885127 0.947153 F\n0.436134 0.114873 0.552847 F\n0.563866 0.114873 0.052847 F\n0.563866 0.885127 0.447153 F\n0.679867 0.891382 0.897586 F\n0.679867 0.108618 0.602414 F\n0.320133 0.108618 0.102414 F\n0.320133 0.891382 0.397586 F\n0.914151 0.964499 0.829839 F\n0.914151 0.035501 0.670161 F\n0.085849 0.035501 0.170161 F\n0.085849 0.964499 0.329839 F\n0.133767 0.024357 0.822001 F\n0.133767 0.975643 0.677999 F\n0.866233 0.975643 0.177999 F\n0.866233 0.024357 0.322001 F\n0.066273 0.947137 0.959001 F\n0.066273 0.052863 0.540999 F\n0.933727 0.052863 0.040999 F\n0.933727 0.947137 0.459001 F\n0.468570 0.276924 0.845433 F\n0.468570 0.723076 0.654567 F\n0.531430 0.723076 0.154567 F\n0.531430 0.276924 0.345433 F\n0.297424 0.007739 0.966788 F\n0.297424 0.992261 0.533212 F\n0.702576 0.992261 0.033212 F\n0.702576 0.007739 0.466788 F\n",
"nsites": 320,
"nelements": 2,
"elements": [
"B",
"F"
],
"chemical_system": "B-F",
"density": 1.7736003604182775,
"density_atomic": 0.06792959887828862,
"volume": 4710.759452199225,
"volume_molar": 8.865267658638821,
"formula_full": "B128 F192",
"formula_reduced": "B2F3",
"formula_anonymous": "A2B3",
"energy": -1964.83759758,
"energy_per_atom": -6.1401174924375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1876.13359758,
"band_gap": 2.4177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.510000Z",
"spacegroup": 13
},
{
"id": "mp-1205288",
"created_at": "2022-09-04T14:45:42.697529Z",
"structure_string": "Mg48 Si34 H62 O147\n1.0\n0.001334 0.000000 -7.367985\n0.000000 -9.343212 0.000000\n-43.928516 0.000000 1.024747\nMg Si H O\n48 34 62 147\ndirect\n0.882640 -0.000000 0.969374 Mg\n0.882257 0.334523 0.969877 Mg\n0.882257 0.665477 0.969877 Mg\n0.924414 0.500000 0.906648 Mg\n0.919474 0.165971 0.907044 Mg\n0.919474 0.834029 0.907044 Mg\n0.945705 -0.000000 0.844151 Mg\n0.942034 0.334287 0.844599 Mg\n0.942034 0.665713 0.844599 Mg\n0.953944 0.500000 0.781791 Mg\n0.952927 0.165811 0.782209 Mg\n0.952927 0.834189 0.782209 Mg\n0.953242 -0.000000 0.719574 Mg\n0.953244 0.334344 0.719974 Mg\n0.953244 0.665656 0.719974 Mg\n0.945373 0.500000 0.657398 Mg\n0.946027 0.165576 0.657785 Mg\n0.946027 0.834424 0.657785 Mg\n0.928311 -0.000000 0.595204 Mg\n0.929859 0.334594 0.595562 Mg\n0.929859 0.665406 0.595562 Mg\n0.899626 0.500000 0.532776 Mg\n0.900069 0.166218 0.533339 Mg\n0.900069 0.833782 0.533339 Mg\n0.861405 -0.000000 0.470418 Mg\n0.862149 0.335748 0.470383 Mg\n0.862149 0.664252 0.470383 Mg\n0.824769 0.500000 0.408060 Mg\n0.824265 0.166148 0.407480 Mg\n0.824265 0.833852 0.407480 Mg\n0.796216 -0.000000 0.345661 Mg\n0.794809 0.334573 0.345338 Mg\n0.794809 0.665427 0.345338 Mg\n0.781182 0.500000 0.283419 Mg\n0.780862 0.165701 0.283099 Mg\n0.780862 0.834299 0.283099 Mg\n0.775074 -0.000000 0.221232 Mg\n0.777421 0.334239 0.220781 Mg\n0.777421 0.665761 0.220781 Mg\n0.779046 0.500000 0.158807 Mg\n0.781042 0.165582 0.158342 Mg\n0.781042 0.834418 0.158342 Mg\n0.792992 -0.000000 0.096115 Mg\n0.797756 0.334161 0.095889 Mg\n0.797756 0.665839 0.095889 Mg\n0.831848 0.500000 0.033582 Mg\n0.828729 0.166374 0.032903 Mg\n0.828729 0.833626 0.032903 Mg\n0.489543 0.166263 0.978053 Si\n0.489543 0.833737 0.978053 Si\n0.536591 0.335917 0.918674 Si\n0.536591 0.664083 0.918674 Si\n0.559028 0.165062 0.859206 Si\n0.559028 0.834938 0.859206 Si\n0.571137 0.334470 0.799159 Si\n0.571137 0.665530 0.799159 Si\n0.573694 0.165788 0.738854 Si\n0.573694 0.834212 0.738854 Si\n0.568834 0.334208 0.678451 Si\n0.568834 0.665792 0.678451 Si\n0.555834 0.165581 0.618153 Si\n0.555834 0.834419 0.618153 Si\n0.534213 0.335387 0.558304 Si\n0.534213 0.664613 0.558304 Si\n0.493488 0.164501 0.498857 Si\n0.493488 0.835499 0.498857 Si\n0.230218 0.164245 0.442512 Si\n0.230218 0.835755 0.442512 Si\n0.190486 0.335686 0.383174 Si\n0.190486 0.664314 0.383174 Si\n0.169638 0.165384 0.323465 Si\n0.169638 0.834615 0.323465 Si\n0.159200 0.334192 0.263234 Si\n0.159200 0.665808 0.263234 Si\n0.157108 0.165775 0.202943 Si\n0.157108 0.834225 0.202943 Si\n0.163453 0.334514 0.142851 Si\n0.163453 0.665486 0.142851 Si\n0.180762 0.164626 0.083206 Si\n0.180762 0.835374 0.083206 Si\n0.223045 0.334042 0.023820 Si\n0.223045 0.665958 0.023820 Si\n0.600364 0.500000 0.988402 H\n0.627660 -0.000000 0.923623 H\n0.653735 0.500000 0.861995 H\n0.668926 -0.000000 0.800566 H\n0.670937 0.500000 0.739105 H\n0.666040 -0.000000 0.678083 H\n0.652354 0.500000 0.617104 H\n0.629454 -0.000000 0.555362 H\n0.598343 0.500000 0.492563 H\n0.127480 0.500000 0.448502 H\n0.096034 -0.000000 0.385539 H\n0.073050 0.500000 0.324134 H\n0.061974 -0.000000 0.262901 H\n0.061438 0.500000 0.201559 H\n0.067058 -0.000000 0.140542 H\n0.088202 0.500000 0.079774 H\n0.110445 -0.000000 0.014689 H\n0.161357 0.500000 0.951691 H\n0.154463 0.173734 0.952006 H\n0.154463 0.826266 0.952006 H\n0.192955 -0.000000 0.887907 H\n0.192515 0.326486 0.887622 H\n0.192515 0.673514 0.887622 H\n0.210663 0.500000 0.824078 H\n0.211416 0.173513 0.824783 H\n0.211416 0.826487 0.824783 H\n0.217487 -0.000000 0.760714 H\n0.217717 0.327285 0.762068 H\n0.217717 0.672715 0.762068 H\n0.215028 0.500000 0.697953 H\n0.215080 0.171802 0.699554 H\n0.215080 0.828198 0.699554 H\n0.204398 -0.000000 0.634934 H\n0.204414 0.328869 0.636772 H\n0.204414 0.671131 0.636772 H\n0.183566 0.500000 0.571769 H\n0.183754 0.170065 0.573566 H\n0.183754 0.829935 0.573566 H\n0.148210 -0.000000 0.509752 H\n0.148913 0.328303 0.510046 H\n0.148913 0.671697 0.510046 H\n0.575383 -0.000000 0.430947 H\n0.575211 0.328709 0.430565 H\n0.575211 0.671291 0.430565 H\n0.540678 0.500000 0.369076 H\n0.540422 0.170874 0.367071 H\n0.540422 0.829126 0.367071 H\n0.521324 -0.000000 0.305791 H\n0.521043 0.328631 0.303848 H\n0.521043 0.671369 0.303848 H\n0.514518 0.500000 0.242452 H\n0.513467 0.173540 0.241213 H\n0.513467 0.826460 0.241213 H\n0.514899 -0.000000 0.179448 H\n0.515222 0.326824 0.178624 H\n0.515222 0.673176 0.178624 H\n0.527006 0.500000 0.115801 H\n0.526846 0.173569 0.115588 H\n0.526846 0.826431 0.115588 H\n0.552598 -0.000000 0.051276 H\n0.559326 0.327977 0.051345 H\n0.559326 0.672023 0.051345 H\n0.703389 0.172919 0.987385 O\n0.703389 0.827081 0.987385 O\n0.753505 0.335902 0.924065 O\n0.753505 0.664098 0.924065 O\n0.776923 0.165574 0.862838 O\n0.776923 0.834426 0.862838 O\n0.789420 0.333953 0.801306 O\n0.789420 0.666047 0.801306 O\n0.792064 0.166048 0.739873 O\n0.792064 0.833952 0.739873 O\n0.787169 0.333878 0.678429 O\n0.787169 0.666122 0.678429 O\n0.773939 0.166152 0.616966 O\n0.773939 0.833848 0.616966 O\n0.751714 0.333538 0.555731 O\n0.751714 0.666462 0.555731 O\n0.708723 0.167599 0.492461 O\n0.708723 0.832401 0.492461 O\n0.014486 0.167463 0.448499 O\n0.014486 0.832537 0.448499 O\n0.972793 0.333826 0.385392 O\n0.972793 0.666174 0.385392 O\n0.951272 0.166269 0.324230 O\n0.951272 0.833731 0.324230 O\n0.940675 0.333765 0.262764 O\n0.940675 0.666235 0.262764 O\n0.938617 0.165844 0.201329 O\n0.938617 0.834156 0.201329 O\n0.945218 0.334216 0.139785 O\n0.945218 0.665784 0.139785 O\n0.963344 0.164854 0.078347 O\n0.963344 0.835146 0.078347 O\n0.007573 0.327979 0.015715 O\n0.007573 0.672021 0.015715 O\n0.418782 -0.000000 0.975278 O\n0.438125 0.242240 0.945157 O\n0.438125 0.757760 0.945157 O\n0.452189 0.500000 0.918919 O\n0.466503 0.260427 0.886482 O\n0.466503 0.739573 0.886482 O\n0.475392 -0.000000 0.860420 O\n0.483317 0.239546 0.827129 O\n0.483317 0.760454 0.827129 O\n0.488126 0.500000 0.800816 O\n0.489930 0.259786 0.767384 O\n0.489930 0.740214 0.767384 O\n0.490895 -0.000000 0.740733 O\n0.488592 0.240868 0.707387 O\n0.488592 0.759132 0.707387 O\n0.486564 0.500000 0.680683 O\n0.479433 0.259306 0.647297 O\n0.479433 0.740694 0.647297 O\n0.474065 -0.000000 0.620985 O\n0.461717 0.239219 0.587298 O\n0.461717 0.760781 0.587298 O\n0.453877 0.500000 0.562513 O\n0.435211 0.267828 0.527504 O\n0.435211 0.732172 0.527504 O\n0.425384 -0.000000 0.507166 O\n0.361326 0.222286 0.470721 O\n0.361326 0.777714 0.470721 O\n0.299241 -0.000000 0.434467 O\n0.289459 0.266015 0.413724 O\n0.289459 0.733985 0.413724 O\n0.272026 0.500000 0.379563 O\n0.263525 0.241864 0.353947 O\n0.263525 0.758136 0.353947 O\n0.252063 -0.000000 0.321654 O\n0.247382 0.255764 0.294015 O\n0.247382 0.744236 0.294015 O\n0.242062 0.500000 0.261888 O\n0.241204 0.242915 0.234203 O\n0.241204 0.757085 0.234203 O\n0.240223 -0.000000 0.201393 O\n0.242635 0.259879 0.174664 O\n0.242635 0.740121 0.174664 O\n0.246583 0.500000 0.141390 O\n0.253706 0.237997 0.115496 O\n0.253706 0.762003 0.115496 O\n0.264894 -0.000000 0.082056 O\n0.277348 0.262234 0.057064 O\n0.277348 0.737766 0.057064 O\n0.297664 0.500000 0.024523 O\n0.353372 0.246985 0.000950 O\n0.353372 0.753015 0.000950 O\n0.732123 0.500000 0.988485 O\n0.758866 -0.000000 0.925698 O\n0.785200 0.500000 0.863421 O\n0.800283 -0.000000 0.801747 O\n0.802197 0.500000 0.740047 O\n0.797319 -0.000000 0.678404 O\n0.783659 0.500000 0.616881 O\n0.760919 -0.000000 0.554953 O\n0.729704 0.500000 0.493155 O\n0.995949 0.500000 0.447637 O\n0.964513 -0.000000 0.385859 O\n0.941571 0.500000 0.324153 O\n0.930573 -0.000000 0.262666 O\n0.930004 0.500000 0.200868 O\n0.935576 -0.000000 0.139071 O\n0.957271 0.500000 0.077212 O\n0.978708 -0.000000 0.014220 O\n0.029701 0.500000 0.951796 O\n0.022846 0.168611 0.951608 O\n0.022846 0.831389 0.951608 O\n0.061214 -0.000000 0.888041 O\n0.060790 0.331925 0.887913 O\n0.060790 0.668075 0.887913 O\n0.079059 0.500000 0.824690 O\n0.079598 0.168023 0.824775 O\n0.079598 0.831977 0.824775 O\n0.086026 -0.000000 0.761642 O\n0.086035 0.332491 0.761807 O\n0.086035 0.667509 0.761807 O\n0.083462 0.500000 0.698872 O\n0.083361 0.167307 0.699115 O\n0.083361 0.832693 0.699115 O\n0.072731 -0.000000 0.636059 O\n0.072613 0.332771 0.636343 O\n0.072613 0.667229 0.636343 O\n0.051998 0.500000 0.573026 O\n0.051904 0.166819 0.573368 O\n0.051904 0.833181 0.573368 O\n0.015960 -0.000000 0.509828 O\n0.017228 0.331750 0.510370 O\n0.017228 0.668250 0.510370 O\n0.707672 -0.000000 0.430856 O\n0.706997 0.331946 0.430380 O\n0.706997 0.668054 0.430380 O\n0.672395 0.500000 0.367708 O\n0.672296 0.166897 0.367386 O\n0.672296 0.833103 0.367386 O\n0.652899 -0.000000 0.304552 O\n0.652879 0.332859 0.304289 O\n0.652879 0.667141 0.304289 O\n0.646034 0.500000 0.241539 O\n0.645174 0.167757 0.241461 O\n0.645174 0.832243 0.241461 O\n0.646419 -0.000000 0.178632 O\n0.646960 0.332305 0.178538 O\n0.646960 0.667695 0.178538 O\n0.658705 0.500000 0.115298 O\n0.658540 0.167883 0.115258 O\n0.658540 0.832117 0.115258 O\n0.684301 -0.000000 0.051126 O\n0.691022 0.332666 0.051644 O\n0.691022 0.667334 0.051644 O\n",
"nsites": 291,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4907367314034548,
"density_atomic": 0.0962284199625684,
"volume": 3024.0546411672894,
"volume_molar": 6.258172754309522,
"formula_full": "Mg48 Si34 H62 O147",
"formula_reduced": "Mg48Si34H62O147",
"formula_anonymous": "A34B48C62D147",
"energy": -1961.61814132,
"energy_per_atom": -6.74095581209622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1860.62914132,
"band_gap": 4.287100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.401000Z",
"spacegroup": 6
},
{
"id": "mp-1198469",
"created_at": "2022-09-04T14:41:22.711126Z",
"structure_string": "La4 H160 C52 N36 O76\n1.0\n-10.149732 0.000000 0.631440\n0.058239 0.000000 -18.481945\n0.000000 -19.821003 0.000000\nLa H C N O\n4 160 52 36 76\ndirect\n0.768890 0.224906 0.911559 La\n0.231110 0.275094 0.411559 La\n0.231110 0.775094 0.088441 La\n0.768890 0.724906 0.588441 La\n0.952553 0.059101 0.696602 H\n0.047447 0.440899 0.196602 H\n0.047447 0.940899 0.303398 H\n0.952553 0.559101 0.803398 H\n0.915498 0.976260 0.649662 H\n0.084502 0.523740 0.149662 H\n0.084502 0.023740 0.350338 H\n0.915498 0.476260 0.850338 H\n0.961207 0.058364 0.605625 H\n0.038793 0.441636 0.105625 H\n0.038793 0.941636 0.394375 H\n0.961207 0.558364 0.894375 H\n0.765331 0.035451 0.540293 H\n0.234669 0.464549 0.040293 H\n0.234669 0.964549 0.459707 H\n0.765331 0.535451 0.959707 H\n0.712490 0.957324 0.589775 H\n0.287510 0.542676 0.089775 H\n0.287510 0.042676 0.410225 H\n0.712490 0.457324 0.910225 H\n0.606316 0.031101 0.580424 H\n0.393684 0.468899 0.080424 H\n0.393684 0.968899 0.419576 H\n0.606316 0.531101 0.919576 H\n0.813835 0.152276 0.597357 H\n0.186165 0.347724 0.097357 H\n0.186165 0.847724 0.402643 H\n0.813835 0.652276 0.902643 H\n0.654284 0.142652 0.636242 H\n0.345716 0.357348 0.136242 H\n0.345716 0.857348 0.363758 H\n0.654284 0.642652 0.863758 H\n0.798456 0.156933 0.688010 H\n0.201544 0.343067 0.188010 H\n0.201544 0.843067 0.311990 H\n0.798456 0.656933 0.811990 H\n0.591162 0.031532 0.699750 H\n0.408838 0.468468 0.199750 H\n0.408838 0.968468 0.300250 H\n0.591162 0.531532 0.800250 H\n0.712369 0.966636 0.713690 H\n0.287631 0.533364 0.213690 H\n0.287631 0.033364 0.286310 H\n0.712369 0.466636 0.786310 H\n0.733160 0.055713 0.750696 H\n0.266840 0.444287 0.250696 H\n0.266840 0.944287 0.249304 H\n0.733160 0.555713 0.749304 H\n0.140104 0.081536 0.951255 H\n0.859896 0.418464 0.451255 H\n0.859896 0.918464 0.048745 H\n0.140104 0.581536 0.548745 H\n0.301064 0.123581 0.934856 H\n0.698936 0.376419 0.434856 H\n0.698936 0.876419 0.065144 H\n0.301064 0.623581 0.565144 H\n0.282833 0.029887 0.958989 H\n0.717167 0.470113 0.458989 H\n0.717167 0.970113 0.041011 H\n0.282833 0.529887 0.541011 H\n0.067470 0.058946 0.065047 H\n0.932530 0.441054 0.565047 H\n0.932530 0.941054 0.934953 H\n0.067470 0.558946 0.434953 H\n0.199443 0.998695 0.072060 H\n0.800557 0.501305 0.572060 H\n0.800557 0.001305 0.927940 H\n0.199443 0.498695 0.427940 H\n0.184019 0.069759 0.132876 H\n0.815981 0.430241 0.632876 H\n0.815981 0.930242 0.867124 H\n0.184019 0.569758 0.367124 H\n0.215269 0.193223 0.100074 H\n0.784731 0.306777 0.600074 H\n0.784731 0.806777 0.899926 H\n0.215269 0.693223 0.399926 H\n0.283145 0.217614 0.018761 H\n0.716855 0.282386 0.518761 H\n0.716855 0.782386 0.981239 H\n0.283145 0.717614 0.481239 H\n0.114230 0.182908 0.025607 H\n0.885770 0.317092 0.525607 H\n0.885770 0.817092 0.974393 H\n0.114230 0.682908 0.474393 H\n0.424654 0.046057 0.054915 H\n0.575346 0.453943 0.554915 H\n0.575346 0.953943 0.945085 H\n0.424654 0.546057 0.445085 H\n0.458684 0.138524 0.028083 H\n0.541316 0.361476 0.528083 H\n0.541316 0.861476 0.971917 H\n0.458684 0.638524 0.471917 H\n0.403262 0.118855 0.112771 H\n0.596738 0.381146 0.612771 H\n0.596738 0.881146 0.887229 H\n0.403262 0.618854 0.387229 H\n0.662810 0.079709 0.197242 H\n0.337190 0.420291 0.697242 H\n0.337190 0.920291 0.802758 H\n0.662810 0.579709 0.302758 H\n0.654187 0.033856 0.277226 H\n0.345813 0.466144 0.777226 H\n0.345813 0.966144 0.722774 H\n0.654187 0.533856 0.222774 H\n0.537492 0.099665 0.257259 H\n0.462508 0.400335 0.757259 H\n0.462508 0.900335 0.742741 H\n0.537492 0.599665 0.242741 H\n0.597327 0.160316 0.360776 H\n0.402673 0.339684 0.860776 H\n0.402673 0.839684 0.639224 H\n0.597327 0.660316 0.139224 H\n0.725093 0.100296 0.379859 H\n0.274907 0.399704 0.879859 H\n0.274907 0.899704 0.620141 H\n0.725093 0.600296 0.120141 H\n0.763480 0.196470 0.373977 H\n0.236520 0.303530 0.873977 H\n0.236520 0.803530 0.626023 H\n0.763480 0.696470 0.126023 H\n0.932596 0.169002 0.295889 H\n0.067404 0.330998 0.795889 H\n0.067404 0.830998 0.704111 H\n0.932596 0.669002 0.204111 H\n0.884240 0.074143 0.293000 H\n0.115760 0.425857 0.793000 H\n0.115760 0.925857 0.707000 H\n0.884240 0.574143 0.207000 H\n0.889545 0.126260 0.216345 H\n0.110455 0.373740 0.716345 H\n0.110455 0.873740 0.783655 H\n0.889545 0.626260 0.283655 H\n0.716128 0.205974 0.192026 H\n0.283872 0.294026 0.692026 H\n0.283872 0.794026 0.807974 H\n0.716128 0.705974 0.307974 H\n0.605960 0.228542 0.258947 H\n0.394040 0.271458 0.758947 H\n0.394040 0.771458 0.741053 H\n0.605960 0.728542 0.241053 H\n0.778407 0.255277 0.265148 H\n0.221593 0.244723 0.765148 H\n0.221593 0.744723 0.734852 H\n0.778407 0.755277 0.234852 H\n0.620703 0.332467 0.148809 H\n0.379297 0.167533 0.648809 H\n0.379297 0.667533 0.851191 H\n0.620703 0.832467 0.351191 H\n0.790420 0.361826 0.138255 H\n0.209580 0.138174 0.638255 H\n0.209580 0.638174 0.861745 H\n0.790420 0.861826 0.361745 H\n0.697402 0.396904 0.206116 H\n0.302598 0.103096 0.706116 H\n0.302598 0.603096 0.793884 H\n0.697402 0.896904 0.293884 H\n0.651684 0.421760 0.066789 H\n0.348316 0.078240 0.566789 H\n0.348316 0.578240 0.933211 H\n0.651684 0.921760 0.433211 H\n0.910548 0.035262 0.650146 C\n0.089452 0.464738 0.150146 C\n0.089452 0.964738 0.349854 C\n0.910548 0.535262 0.849854 C\n0.708391 0.016068 0.584258 C\n0.291609 0.483932 0.084258 C\n0.291609 0.983932 0.415742 C\n0.708391 0.516068 0.915742 C\n0.758398 0.132173 0.641565 C\n0.241602 0.367827 0.141565 C\n0.241602 0.867827 0.358435 C\n0.758398 0.632173 0.858435 C\n0.696041 0.024164 0.707220 C\n0.303959 0.475836 0.207220 C\n0.303959 0.975836 0.292780 C\n0.696041 0.524164 0.792780 C\n0.244235 0.083310 0.965246 C\n0.755765 0.416690 0.465246 C\n0.755765 0.916690 0.034754 C\n0.244235 0.583310 0.534754 C\n0.170090 0.053951 0.080049 C\n0.829910 0.446049 0.580049 C\n0.829910 0.946049 0.919951 C\n0.170090 0.553951 0.419951 C\n0.213750 0.180549 0.046129 C\n0.786250 0.319451 0.546129 C\n0.786250 0.819451 0.953871 C\n0.213750 0.680549 0.453871 C\n0.396705 0.101982 0.059938 C\n0.603295 0.398018 0.559938 C\n0.603295 0.898018 0.940062 C\n0.396705 0.601982 0.440062 C\n0.639036 0.084565 0.250786 C\n0.360964 0.415435 0.750786 C\n0.360964 0.915435 0.749214 C\n0.639036 0.584565 0.249214 C\n0.701508 0.150474 0.354608 C\n0.298492 0.349526 0.854608 C\n0.298492 0.849526 0.645392 C\n0.701508 0.650474 0.145392 C\n0.869664 0.127066 0.270561 C\n0.130336 0.372934 0.770561 C\n0.130336 0.872934 0.729439 C\n0.869664 0.627066 0.229439 C\n0.705600 0.213763 0.246477 C\n0.294400 0.286237 0.746477 C\n0.294400 0.786237 0.753523 C\n0.705600 0.713763 0.253523 C\n0.693108 0.379285 0.153279 C\n0.306892 0.120715 0.653279 C\n0.306892 0.620715 0.846721 C\n0.693108 0.879285 0.346721 C\n0.768578 0.051853 0.645793 N\n0.231422 0.448147 0.145793 N\n0.231422 0.948147 0.354207 N\n0.768578 0.551853 0.854207 N\n0.256222 0.104926 0.037863 N\n0.743778 0.395074 0.537863 N\n0.743778 0.895074 0.962137 N\n0.256222 0.604926 0.462137 N\n0.728893 0.143543 0.280699 N\n0.271107 0.356457 0.780699 N\n0.271107 0.856457 0.719301 N\n0.728893 0.643543 0.219301 N\n0.991951 0.147647 0.837030 N\n0.008049 0.352353 0.337030 N\n0.008049 0.852353 0.162970 N\n0.991951 0.647647 0.662970 N\n0.972286 0.347560 0.958468 N\n0.027714 0.152440 0.458468 N\n0.027714 0.652440 0.041532 N\n0.972286 0.847560 0.541532 N\n0.542976 0.307157 0.981133 N\n0.457024 0.192843 0.481133 N\n0.457024 0.692843 0.018867 N\n0.542976 0.807157 0.518867 N\n0.565691 0.103991 0.860563 N\n0.434309 0.396009 0.360563 N\n0.434309 0.896009 0.139437 N\n0.565691 0.603991 0.639437 N\n0.724711 0.308393 0.776532 N\n0.275289 0.191607 0.276532 N\n0.275289 0.691607 0.223468 N\n0.724711 0.808393 0.723468 N\n0.808620 0.138212 0.043790 N\n0.191380 0.361788 0.543790 N\n0.191380 0.861788 0.956210 N\n0.808620 0.638212 0.456210 N\n0.872518 0.120502 0.838438 O\n0.127482 0.379498 0.338438 O\n0.127482 0.879498 0.161562 O\n0.872518 0.620502 0.661562 O\n0.078311 0.119531 0.803221 O\n0.921689 0.380469 0.303221 O\n0.921689 0.880469 0.196779 O\n0.078311 0.619531 0.696779 O\n0.018026 0.205248 0.872015 O\n0.981974 0.294752 0.372015 O\n0.981974 0.794752 0.127985 O\n0.018026 0.705248 0.627985 O\n0.911491 0.349864 0.901660 O\n0.088509 0.150136 0.401660 O\n0.088509 0.650136 0.098340 O\n0.911491 0.849864 0.598340 O\n0.052639 0.397818 0.976219 O\n0.947361 0.102182 0.476219 O\n0.947361 0.602182 0.023781 O\n0.052639 0.897818 0.523781 O\n0.946593 0.291764 0.995386 O\n0.053407 0.208236 0.495386 O\n0.053407 0.708236 0.004614 O\n0.946593 0.791764 0.504614 O\n0.662162 0.334243 0.983668 O\n0.337838 0.165757 0.483668 O\n0.337838 0.665757 0.016332 O\n0.662162 0.834243 0.516332 O\n0.451088 0.338105 0.008142 O\n0.548912 0.161895 0.508142 O\n0.548912 0.661895 0.991858 O\n0.451088 0.838105 0.491858 O\n0.521847 0.247095 0.949416 O\n0.478153 0.252905 0.449416 O\n0.478153 0.752905 0.050584 O\n0.521847 0.747095 0.550584 O\n0.620515 0.099924 0.918832 O\n0.379485 0.400076 0.418832 O\n0.379485 0.900076 0.081168 O\n0.620515 0.599924 0.581168 O\n0.488948 0.054114 0.838880 O\n0.511052 0.445886 0.338880 O\n0.511052 0.945886 0.161120 O\n0.488948 0.554114 0.661120 O\n0.594265 0.161418 0.826043 O\n0.405735 0.338582 0.326043 O\n0.405735 0.838582 0.173957 O\n0.594265 0.661418 0.673957 O\n0.657580 0.320933 0.829513 O\n0.342420 0.179067 0.329513 O\n0.342420 0.679067 0.170487 O\n0.657580 0.820933 0.670487 O\n0.704115 0.340202 0.722102 O\n0.295885 0.159798 0.222102 O\n0.295885 0.659798 0.277898 O\n0.704115 0.840202 0.777898 O\n0.813047 0.262748 0.781499 O\n0.186953 0.237252 0.281499 O\n0.186953 0.737252 0.218501 O\n0.813047 0.762748 0.718501 O\n0.878525 0.128656 0.990917 O\n0.121475 0.371344 0.490917 O\n0.121475 0.871344 0.009083 O\n0.878525 0.628656 0.509083 O\n0.824710 0.102441 0.096304 O\n0.175290 0.397559 0.596304 O\n0.175290 0.897559 0.903696 O\n0.824710 0.602441 0.403696 O\n0.722509 0.185333 0.040233 O\n0.277491 0.314667 0.540233 O\n0.277491 0.814667 0.959767 O\n0.722509 0.685333 0.459767 O\n0.655443 0.439204 0.113416 O\n0.344557 0.060796 0.613416 O\n0.344557 0.560796 0.886584 O\n0.655443 0.939204 0.386584 O\n",
"nsites": 328,
"nelements": 5,
"elements": [
"La",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-La-N-O",
"density": 1.3676063207175497,
"density_atomic": 0.08823301408206462,
"volume": 3717.4293932079727,
"volume_molar": 6.825269229042623,
"formula_full": "La4 H160 C52 N36 O76",
"formula_reduced": "LaH40C13N9O19",
"formula_anonymous": "AB9C13D19E40",
"energy": -1900.2101426,
"energy_per_atom": -5.793323605487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1847.9981426,
"band_gap": 3.5408,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.548000Z",
"spacegroup": 14
},
{
"id": "mp-1203085",
"created_at": "2022-09-04T14:48:08.534077Z",
"structure_string": "Na48 Y16 Si48 O144\n1.0\n15.407605 0.000000 0.000000\n0.000000 15.311616 0.000000\n0.000000 0.000000 15.221629\nNa Y Si O\n48 16 48 144\ndirect\n0.847693 0.870123 0.110747 Na\n0.652307 0.129877 0.610747 Na\n0.347693 0.629877 0.889253 Na\n0.152307 0.370123 0.389253 Na\n0.881067 0.668262 0.871089 Na\n0.618933 0.331738 0.371089 Na\n0.381067 0.831738 0.128911 Na\n0.118933 0.168262 0.628911 Na\n0.606495 0.592908 0.862922 Na\n0.893505 0.407092 0.362922 Na\n0.106495 0.907092 0.137078 Na\n0.393505 0.092908 0.637078 Na\n0.554605 0.945590 0.502853 Na\n0.945395 0.054410 0.002853 Na\n0.054605 0.554410 0.497147 Na\n0.445395 0.445590 0.997147 Na\n0.838988 0.622953 0.602085 Na\n0.661012 0.377047 0.102085 Na\n0.338988 0.877047 0.397915 Na\n0.161012 0.122953 0.897915 Na\n0.880060 0.901417 0.651686 Na\n0.619940 0.098583 0.151686 Na\n0.380060 0.598583 0.348314 Na\n0.119940 0.401417 0.848314 Na\n0.848455 0.621545 0.146414 Na\n0.651545 0.378455 0.646414 Na\n0.348455 0.878455 0.853586 Na\n0.151545 0.121545 0.353586 Na\n0.995863 0.508970 0.005135 Na\n0.504137 0.491030 0.505135 Na\n0.495863 0.991030 0.994865 Na\n0.004137 0.008970 0.494865 Na\n0.901210 0.842660 0.371780 Na\n0.598790 0.157340 0.871780 Na\n0.401210 0.657340 0.628220 Na\n0.098790 0.342660 0.128220 Na\n0.705079 0.746908 0.298447 Na\n0.794921 0.253092 0.798447 Na\n0.205079 0.753092 0.701553 Na\n0.294921 0.246909 0.201553 Na\n0.587385 0.626909 0.118616 Na\n0.912615 0.373091 0.618616 Na\n0.087385 0.873091 0.881384 Na\n0.412615 0.126909 0.381384 Na\n0.710141 0.792326 0.751066 Na\n0.789859 0.207674 0.251066 Na\n0.210141 0.707674 0.248934 Na\n0.289859 0.292326 0.748934 Na\n0.621951 0.874848 0.133655 Y\n0.878049 0.125152 0.633655 Y\n0.121951 0.625152 0.866345 Y\n0.378049 0.374848 0.366345 Y\n0.871543 0.629101 0.385567 Y\n0.628457 0.370899 0.885567 Y\n0.371543 0.870899 0.614433 Y\n0.128457 0.129101 0.114433 Y\n0.621023 0.612753 0.640749 Y\n0.878977 0.387247 0.140749 Y\n0.121023 0.887247 0.359251 Y\n0.378977 0.112753 0.859251 Y\n0.866205 0.884884 0.879494 Y\n0.633795 0.115116 0.379494 Y\n0.366205 0.615116 0.120506 Y\n0.133795 0.384884 0.620506 Y\n0.532766 0.967099 0.744784 Si\n0.967234 0.032901 0.244784 Si\n0.032766 0.532901 0.255216 Si\n0.467234 0.467099 0.755216 Si\n0.522679 0.747151 0.476722 Si\n0.977321 0.252849 0.976722 Si\n0.022679 0.752849 0.523278 Si\n0.477321 0.247151 0.023278 Si\n0.771782 0.971668 0.488142 Si\n0.728218 0.028332 0.988142 Si\n0.271782 0.528332 0.511858 Si\n0.228218 0.471668 0.011858 Si\n0.976843 0.531547 0.722365 Si\n0.523157 0.468453 0.222365 Si\n0.476843 0.968453 0.277635 Si\n0.023157 0.031547 0.777635 Si\n0.506684 0.773878 0.775606 Si\n0.993316 0.226122 0.275606 Si\n0.006684 0.726122 0.224394 Si\n0.493316 0.273878 0.724394 Si\n0.776591 0.974376 0.279181 Si\n0.723409 0.025624 0.779181 Si\n0.276591 0.525624 0.720819 Si\n0.223409 0.474376 0.220819 Si\n0.715933 0.503207 0.277476 Si\n0.784067 0.496793 0.777476 Si\n0.215933 0.996793 0.722524 Si\n0.284067 0.003207 0.222524 Si\n0.721250 0.775769 0.508372 Si\n0.778750 0.224231 0.008372 Si\n0.221250 0.724231 0.491628 Si\n0.278750 0.275769 0.991628 Si\n0.511154 0.750775 0.977905 Si\n0.988846 0.249225 0.477905 Si\n0.011154 0.749225 0.022095 Si\n0.488846 0.250775 0.522095 Si\n0.770342 0.528449 0.977174 Si\n0.729658 0.471551 0.477174 Si\n0.270342 0.971551 0.022826 Si\n0.229658 0.028449 0.522826 Si\n0.987390 0.740677 0.722287 Si\n0.512610 0.259323 0.222287 Si\n0.487390 0.759323 0.277713 Si\n0.012610 0.240677 0.777713 Si\n0.717426 0.733067 0.984180 Si\n0.782574 0.266933 0.484180 Si\n0.217426 0.766933 0.015820 Si\n0.282574 0.233067 0.515820 Si\n0.646641 0.986566 0.040228 O\n0.853359 0.013434 0.540228 O\n0.146641 0.513434 0.959772 O\n0.353359 0.486566 0.459772 O\n0.909027 0.791565 0.771320 O\n0.590973 0.208435 0.271320 O\n0.409027 0.708435 0.228680 O\n0.090973 0.291565 0.728680 O\n0.576627 0.759812 0.221088 O\n0.923373 0.240188 0.721088 O\n0.076627 0.740188 0.778912 O\n0.423373 0.259812 0.278912 O\n0.522174 0.662378 0.540637 O\n0.977826 0.337622 0.040637 O\n0.022174 0.837622 0.459363 O\n0.477826 0.162378 0.959363 O\n0.612384 0.712492 0.961694 O\n0.887616 0.287508 0.461694 O\n0.112384 0.787508 0.038306 O\n0.387616 0.212492 0.538306 O\n0.726979 0.575160 0.735756 O\n0.773021 0.424840 0.235756 O\n0.226979 0.924840 0.264244 O\n0.273021 0.075160 0.764244 O\n0.757573 0.874465 0.535786 O\n0.742427 0.125535 0.035786 O\n0.257573 0.625535 0.464214 O\n0.242427 0.374465 0.964214 O\n0.718398 0.717370 0.597572 O\n0.781602 0.282630 0.097572 O\n0.218398 0.782630 0.402428 O\n0.281602 0.217370 0.902428 O\n0.957317 0.829569 0.980196 O\n0.542683 0.170431 0.480196 O\n0.457317 0.670431 0.019804 O\n0.042683 0.329569 0.519804 O\n0.623037 0.513981 0.221511 O\n0.876963 0.486019 0.721511 O\n0.123037 0.986019 0.778489 O\n0.376963 0.013981 0.278489 O\n0.918390 0.721151 0.281750 O\n0.581610 0.278849 0.781750 O\n0.418390 0.778849 0.718250 O\n0.081610 0.221151 0.218250 O\n0.815896 0.529592 0.877677 O\n0.684104 0.470408 0.377677 O\n0.315896 0.970408 0.122323 O\n0.184104 0.029592 0.622323 O\n0.968927 0.730714 0.121087 O\n0.531073 0.269286 0.621087 O\n0.468927 0.769286 0.878913 O\n0.031073 0.230714 0.378913 O\n0.799427 0.950521 0.384111 O\n0.700573 0.049479 0.884111 O\n0.299427 0.549479 0.615889 O\n0.200573 0.450521 0.115889 O\n0.523106 0.505441 0.673681 O\n0.976894 0.494559 0.173681 O\n0.023106 0.994559 0.326319 O\n0.476894 0.005441 0.826319 O\n0.621147 0.792701 0.468966 O\n0.878853 0.207299 0.968966 O\n0.121147 0.707299 0.531034 O\n0.378853 0.292701 0.031034 O\n0.526726 0.975560 0.185188 O\n0.973274 0.024440 0.685188 O\n0.026726 0.524440 0.814812 O\n0.473274 0.475560 0.314812 O\n0.776067 0.934495 0.772702 O\n0.723933 0.065505 0.272702 O\n0.276067 0.565505 0.227298 O\n0.223933 0.434495 0.727298 O\n0.757568 0.633365 0.004503 O\n0.742432 0.366635 0.504503 O\n0.257568 0.866635 0.995497 O\n0.242432 0.133365 0.495497 O\n0.997599 0.787130 0.624281 O\n0.502401 0.212870 0.124281 O\n0.497599 0.712870 0.375719 O\n0.002401 0.287130 0.875719 O\n0.565478 0.864735 0.766420 O\n0.934522 0.135265 0.266420 O\n0.065478 0.635265 0.233580 O\n0.434522 0.364735 0.733580 O\n0.510410 0.838400 0.037208 O\n0.989590 0.161600 0.537208 O\n0.010410 0.661600 0.962792 O\n0.489590 0.338400 0.462792 O\n0.817005 0.971400 0.990030 O\n0.682995 0.028600 0.490030 O\n0.317005 0.528600 0.009970 O\n0.182995 0.471400 0.509970 O\n0.979869 0.531021 0.348184 O\n0.520131 0.468979 0.848184 O\n0.479869 0.968979 0.651816 O\n0.020131 0.031021 0.151816 O\n0.823445 0.519125 0.473170 O\n0.676555 0.480875 0.973170 O\n0.323445 0.980875 0.526830 O\n0.176555 0.019125 0.026830 O\n0.953847 0.637498 0.703706 O\n0.546153 0.362502 0.203706 O\n0.453847 0.862502 0.296294 O\n0.046153 0.137498 0.796294 O\n0.766373 0.596244 0.280182 O\n0.733627 0.403756 0.780182 O\n0.266373 0.903756 0.719818 O\n0.233627 0.096244 0.219818 O\n0.874945 0.977266 0.231695 O\n0.625055 0.022734 0.731695 O\n0.374945 0.522734 0.768305 O\n0.125055 0.477266 0.268305 O\n0.975579 0.984699 0.860076 O\n0.524421 0.015301 0.360076 O\n0.475579 0.515301 0.139924 O\n0.024421 0.484699 0.639924 O\n0.570809 0.693467 0.754510 O\n0.929191 0.306533 0.254510 O\n0.070809 0.806533 0.245490 O\n0.429191 0.193467 0.745490 O\n0.957044 0.674473 0.495423 O\n0.542956 0.325527 0.995423 O\n0.457044 0.825527 0.504577 O\n0.042956 0.174473 0.004577 O\n0.780995 0.736256 0.429982 O\n0.719005 0.263744 0.929982 O\n0.280995 0.763744 0.570018 O\n0.219005 0.236256 0.070018 O\n0.729562 0.891842 0.232746 O\n0.770438 0.108158 0.732746 O\n0.229562 0.608158 0.767254 O\n0.270438 0.391842 0.267254 O\n0.723387 0.785436 0.075726 O\n0.776613 0.214564 0.575726 O\n0.223387 0.714564 0.924274 O\n0.276613 0.285436 0.424274 O\n0.660725 0.507513 0.547335 O\n0.839275 0.492487 0.047335 O\n0.160725 0.992487 0.452665 O\n0.339275 0.007513 0.952665 O\n0.768083 0.773254 0.900895 O\n0.731917 0.226746 0.400895 O\n0.268083 0.726746 0.099105 O\n0.231917 0.273254 0.599105 O\n",
"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Y",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Y",
"density": 2.856808429546861,
"density_atomic": 0.07128902381007206,
"volume": 3591.0156475425197,
"volume_molar": 8.447500664399845,
"formula_full": "Na48 Y16 Si48 O144",
"formula_reduced": "Na3Y(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1935.06790365,
"energy_per_atom": -7.558858998632813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1836.13990365,
"band_gap": 4.2352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.238000Z",
"spacegroup": 19
},
{
"id": "mp-12147",
"created_at": "2022-09-04T14:48:19.213748Z",
"structure_string": "Ca72 Al48 O144\n1.0\n15.408898 0.000000 0.000000\n0.000000 15.408898 0.000000\n0.000000 0.000000 15.408898\nO Al Ca\n144 48 72\ndirect\n0.284498 0.123071 0.011290 O\n0.011290 0.284498 0.123071 O\n0.123071 0.011290 0.284498 O\n0.376929 0.988710 0.784498 O\n0.511290 0.215502 0.876929 O\n0.876929 0.511290 0.215502 O\n0.488710 0.715502 0.623071 O\n0.988710 0.784498 0.376929 O\n0.623071 0.488710 0.715502 O\n0.784498 0.376929 0.988710 O\n0.715502 0.623071 0.488710 O\n0.215502 0.876929 0.511290 O\n0.715502 0.876929 0.988710 O\n0.988710 0.715502 0.876929 O\n0.876929 0.988710 0.715502 O\n0.623071 0.011290 0.215502 O\n0.488710 0.784498 0.123071 O\n0.123071 0.488710 0.784498 O\n0.511290 0.284498 0.376929 O\n0.011290 0.215502 0.623071 O\n0.376929 0.511290 0.284498 O\n0.215502 0.623071 0.011290 O\n0.284498 0.376929 0.511290 O\n0.784498 0.123071 0.488710 O\n0.482564 0.131042 0.260575 O\n0.260575 0.482564 0.131042 O\n0.131042 0.260575 0.482564 O\n0.368958 0.739425 0.982564 O\n0.760575 0.017436 0.868958 O\n0.868958 0.760575 0.017436 O\n0.239425 0.517436 0.631042 O\n0.739425 0.982564 0.368958 O\n0.631042 0.239425 0.517436 O\n0.982564 0.368958 0.739425 O\n0.517436 0.631042 0.239425 O\n0.017436 0.868958 0.760575 O\n0.517436 0.868958 0.739425 O\n0.739425 0.517436 0.868958 O\n0.868958 0.739425 0.517436 O\n0.631042 0.260575 0.017436 O\n0.239425 0.982564 0.131042 O\n0.131042 0.239425 0.982564 O\n0.760575 0.482564 0.368958 O\n0.260575 0.017436 0.631042 O\n0.368958 0.760575 0.482564 O\n0.017436 0.631042 0.260575 O\n0.482564 0.368958 0.760575 O\n0.982564 0.131042 0.239425 O\n0.263605 0.283134 0.104310 O\n0.104310 0.263605 0.283134 O\n0.283134 0.104310 0.263605 O\n0.216866 0.895690 0.763605 O\n0.604310 0.236395 0.716866 O\n0.716866 0.604310 0.236395 O\n0.395690 0.736395 0.783134 O\n0.895690 0.763605 0.216866 O\n0.783134 0.395690 0.736395 O\n0.763605 0.216866 0.895690 O\n0.736395 0.783134 0.395690 O\n0.236395 0.716866 0.604310 O\n0.736395 0.716866 0.895690 O\n0.895690 0.736395 0.716866 O\n0.716866 0.895690 0.736395 O\n0.783134 0.104310 0.236395 O\n0.395690 0.763605 0.283134 O\n0.283134 0.395690 0.763605 O\n0.604310 0.263605 0.216866 O\n0.104310 0.236395 0.783134 O\n0.216866 0.604310 0.263605 O\n0.236395 0.783134 0.104310 O\n0.263605 0.216866 0.604310 O\n0.763605 0.283134 0.395690 O\n0.236370 0.403879 0.290390 O\n0.290390 0.236370 0.403879 O\n0.403879 0.290390 0.236370 O\n0.096121 0.709610 0.736370 O\n0.790390 0.263630 0.596121 O\n0.596121 0.790390 0.263630 O\n0.209610 0.763630 0.903879 O\n0.709610 0.736370 0.096121 O\n0.903879 0.209610 0.763630 O\n0.736370 0.096121 0.709610 O\n0.763630 0.903879 0.209610 O\n0.263630 0.596121 0.790390 O\n0.763630 0.596121 0.709610 O\n0.709610 0.763630 0.596121 O\n0.596121 0.709610 0.763630 O\n0.903879 0.290390 0.263630 O\n0.209610 0.736370 0.403879 O\n0.403879 0.209610 0.736370 O\n0.790390 0.236370 0.096121 O\n0.290390 0.263630 0.903879 O\n0.096121 0.790390 0.236370 O\n0.263630 0.903879 0.290390 O\n0.236370 0.096121 0.790390 O\n0.736370 0.403879 0.209610 O\n0.347471 0.956326 0.988327 O\n0.988327 0.347471 0.956326 O\n0.956326 0.988327 0.347471 O\n0.543674 0.011673 0.847471 O\n0.488327 0.152529 0.043674 O\n0.043674 0.488327 0.152529 O\n0.511673 0.652529 0.456326 O\n0.011673 0.847471 0.543674 O\n0.456326 0.511673 0.652529 O\n0.847471 0.543674 0.011673 O\n0.652529 0.456326 0.511673 O\n0.152529 0.043674 0.488327 O\n0.652529 0.043674 0.011673 O\n0.011673 0.652529 0.043674 O\n0.043674 0.011673 0.652529 O\n0.456326 0.988327 0.152529 O\n0.511673 0.847471 0.956326 O\n0.956326 0.511673 0.847471 O\n0.488327 0.347471 0.543674 O\n0.988327 0.152529 0.456326 O\n0.543674 0.488327 0.347471 O\n0.152529 0.456326 0.988327 O\n0.347471 0.543674 0.488327 O\n0.847471 0.956326 0.511673 O\n0.151298 0.994545 0.970223 O\n0.970223 0.151298 0.994545 O\n0.994545 0.970223 0.151298 O\n0.505455 0.029777 0.651298 O\n0.470223 0.348702 0.005455 O\n0.005455 0.470223 0.348702 O\n0.529777 0.848702 0.494545 O\n0.029777 0.651298 0.505455 O\n0.494545 0.529777 0.848702 O\n0.651298 0.505455 0.029777 O\n0.848702 0.494545 0.529777 O\n0.348702 0.005455 0.470223 O\n0.848702 0.005455 0.029777 O\n0.029777 0.848702 0.005455 O\n0.005455 0.029777 0.848702 O\n0.494545 0.970223 0.348702 O\n0.529777 0.651298 0.994545 O\n0.994545 0.529777 0.651298 O\n0.470223 0.151298 0.505455 O\n0.970223 0.348702 0.494545 O\n0.505455 0.470223 0.151298 O\n0.348702 0.494545 0.970223 O\n0.151298 0.505455 0.470223 O\n0.651298 0.994545 0.529777 O\n0.251879 0.013208 0.019864 Al\n0.019864 0.251879 0.013208 Al\n0.013208 0.019864 0.251879 Al\n0.486792 0.980136 0.751879 Al\n0.519864 0.248121 0.986792 Al\n0.986792 0.519864 0.248121 Al\n0.480136 0.748121 0.513208 Al\n0.980136 0.751879 0.486792 Al\n0.513208 0.480136 0.748121 Al\n0.751879 0.486792 0.980136 Al\n0.748121 0.513208 0.480136 Al\n0.248121 0.986792 0.519864 Al\n0.748121 0.986792 0.980136 Al\n0.980136 0.748121 0.986792 Al\n0.986792 0.980136 0.748121 Al\n0.513208 0.019864 0.248121 Al\n0.480136 0.751879 0.013208 Al\n0.013208 0.480136 0.751879 Al\n0.519864 0.251879 0.486792 Al\n0.019864 0.248121 0.513208 Al\n0.486792 0.519864 0.251879 Al\n0.248121 0.513208 0.019864 Al\n0.251879 0.486792 0.519864 Al\n0.751879 0.013208 0.480136 Al\n0.244232 0.231123 0.004606 Al\n0.004606 0.244232 0.231123 Al\n0.231123 0.004606 0.244232 Al\n0.268877 0.995394 0.744232 Al\n0.504606 0.255768 0.768877 Al\n0.768877 0.504606 0.255768 Al\n0.495394 0.755768 0.731123 Al\n0.995394 0.744232 0.268877 Al\n0.731123 0.495394 0.755768 Al\n0.744232 0.268877 0.995394 Al\n0.755768 0.731123 0.495394 Al\n0.255768 0.768877 0.504606 Al\n0.755768 0.768877 0.995394 Al\n0.995394 0.755768 0.768877 Al\n0.768877 0.995394 0.755768 Al\n0.731123 0.004606 0.255768 Al\n0.495394 0.744232 0.231123 Al\n0.231123 0.495394 0.744232 Al\n0.504606 0.244232 0.268877 Al\n0.004606 0.255768 0.731123 Al\n0.268877 0.504606 0.244232 Al\n0.255768 0.731123 0.004606 Al\n0.244232 0.268877 0.504606 Al\n0.744232 0.231123 0.495394 Al\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.253144 0.253144 0.253144 Ca\n0.246856 0.746856 0.753144 Ca\n0.753144 0.246856 0.746856 Ca\n0.746856 0.753144 0.246856 Ca\n0.746856 0.746856 0.746856 Ca\n0.753144 0.253144 0.246856 Ca\n0.246856 0.753144 0.253144 Ca\n0.253144 0.246856 0.753144 Ca\n0.370473 0.370473 0.370473 Ca\n0.129527 0.629527 0.870473 Ca\n0.870473 0.129527 0.629527 Ca\n0.629527 0.870473 0.129527 Ca\n0.629527 0.629527 0.629527 Ca\n0.870473 0.370473 0.129527 Ca\n0.129527 0.870473 0.370473 Ca\n0.370473 0.129527 0.870473 Ca\n0.140709 0.379927 0.124999 Ca\n0.124999 0.140709 0.379927 Ca\n0.379927 0.124999 0.140709 Ca\n0.120073 0.875001 0.640709 Ca\n0.624999 0.359291 0.620073 Ca\n0.620073 0.624999 0.359291 Ca\n0.375001 0.859291 0.879927 Ca\n0.875001 0.640709 0.120073 Ca\n0.879927 0.375001 0.859291 Ca\n0.640709 0.120073 0.875001 Ca\n0.859291 0.879927 0.375001 Ca\n0.359291 0.620073 0.624999 Ca\n0.859291 0.620073 0.875001 Ca\n0.875001 0.859291 0.620073 Ca\n0.620073 0.875001 0.859291 Ca\n0.879927 0.124999 0.359291 Ca\n0.375001 0.640709 0.379927 Ca\n0.379927 0.375001 0.640709 Ca\n0.624999 0.140709 0.120073 Ca\n0.124999 0.359291 0.879927 Ca\n0.120073 0.624999 0.140709 Ca\n0.359291 0.879927 0.124999 Ca\n0.140709 0.120073 0.624999 Ca\n0.640709 0.379927 0.375001 Ca\n0.380400 0.378713 0.120589 Ca\n0.120589 0.380400 0.378713 Ca\n0.378713 0.120589 0.380400 Ca\n0.121287 0.879411 0.880400 Ca\n0.620589 0.119600 0.621287 Ca\n0.621287 0.620589 0.119600 Ca\n0.379411 0.619600 0.878713 Ca\n0.879411 0.880400 0.121287 Ca\n0.878713 0.379411 0.619600 Ca\n0.880400 0.121287 0.879411 Ca\n0.619600 0.878713 0.379411 Ca\n0.119600 0.621287 0.620589 Ca\n0.619600 0.621287 0.879411 Ca\n0.879411 0.619600 0.621287 Ca\n0.621287 0.879411 0.619600 Ca\n0.878713 0.120589 0.119600 Ca\n0.379411 0.880400 0.378713 Ca\n0.378713 0.379411 0.880400 Ca\n0.620589 0.380400 0.121287 Ca\n0.120589 0.119600 0.878713 Ca\n0.121287 0.620589 0.380400 Ca\n0.119600 0.878713 0.120589 Ca\n0.380400 0.121287 0.620589 Ca\n0.880400 0.378713 0.379411 Ca\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Ca"
],
"chemical_system": "Al-Ca-O",
"density": 2.943204633766907,
"density_atomic": 0.07215878065530557,
"volume": 3658.598407601959,
"volume_molar": 8.345679770791989,
"formula_full": "Ca72 Al48 O144",
"formula_reduced": "Ca3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1933.805179,
"energy_per_atom": -7.325019617424243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1834.877179,
"band_gap": 4.2861,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.195000Z",
"spacegroup": 205
},
{
"id": "mp-1202362",
"created_at": "2022-09-04T14:39:11.879608Z",
"structure_string": "Yb8 Ta50 O136\n1.0\n-3.144072 -5.445693 0.000000\n-3.144073 5.445694 0.000000\n0.000000 0.000000 -72.467442\nYb Ta O\n8 50 136\ndirect\n0.666675 0.333323 0.042853 Yb\n0.666675 0.333323 0.457147 Yb\n0.333352 0.666677 0.542853 Yb\n0.333352 0.666677 0.957147 Yb\n0.666671 0.333333 0.181153 Yb\n0.666671 0.333333 0.318847 Yb\n0.333337 0.666667 0.681153 Yb\n0.333337 0.666667 0.818847 Yb\n0.357613 1.000000 0.000000 Ta\n0.642392 0.642386 0.000001 Ta\n0.000006 0.357614 0.999999 Ta\n0.357613 1.000000 0.500000 Ta\n0.642392 0.642386 0.499999 Ta\n0.000006 0.357614 0.500001 Ta\n0.333335 0.666667 0.042617 Ta\n0.333335 0.666667 0.457383 Ta\n0.666668 0.333333 0.542617 Ta\n0.666668 0.333333 0.957383 Ta\n0.359416 0.358821 0.085356 Ta\n0.999405 0.640590 0.085356 Ta\n0.641182 0.000599 0.085356 Ta\n0.359416 0.358821 0.414644 Ta\n0.999405 0.640590 0.414644 Ta\n0.641182 0.000599 0.414644 Ta\n0.000595 0.641179 0.585356 Ta\n0.358816 0.359410 0.585356 Ta\n0.640583 0.999401 0.585356 Ta\n0.000595 0.641179 0.914644 Ta\n0.358816 0.359410 0.914644 Ta\n0.640583 0.999401 0.914644 Ta\n0.359361 0.358190 0.138551 Ta\n0.998825 0.640641 0.138550 Ta\n0.641809 0.001173 0.138551 Ta\n0.359361 0.358190 0.361449 Ta\n0.998825 0.640641 0.361450 Ta\n0.641809 0.001173 0.361449 Ta\n0.001171 0.641810 0.638551 Ta\n0.358184 0.359359 0.638550 Ta\n0.640636 0.998827 0.638551 Ta\n0.001171 0.641810 0.861449 Ta\n0.358184 0.359359 0.861450 Ta\n0.640636 0.998827 0.861449 Ta\n0.333327 0.666668 0.180949 Ta\n0.333327 0.666668 0.319051 Ta\n0.666659 0.333332 0.680949 Ta\n0.666659 0.333332 0.819051 Ta\n0.358730 0.000618 0.223481 Ta\n0.641892 0.641273 0.223479 Ta\n0.999382 0.358109 0.223480 Ta\n0.358730 0.000618 0.276519 Ta\n0.641892 0.641273 0.276521 Ta\n0.999382 0.358109 0.276520 Ta\n0.358111 0.999382 0.723481 Ta\n0.000619 0.358727 0.723479 Ta\n0.641273 0.641891 0.723480 Ta\n0.358111 0.999382 0.776519 Ta\n0.000619 0.358727 0.776521 Ta\n0.641273 0.641891 0.776520 Ta\n0.243897 0.243890 0.000000 O\n0.000007 0.756110 1.000000 O\n0.756136 1.000000 0.000000 O\n0.243897 0.243890 0.500000 O\n0.000007 0.756110 0.500000 O\n0.756136 1.000000 0.500000 O\n0.666675 0.333332 0.005586 O\n0.666675 0.333332 0.494414 O\n0.333343 0.666668 0.505586 O\n0.333343 0.666668 0.994414 O\n0.051392 0.435804 0.026633 O\n0.384409 0.948608 0.026634 O\n0.564199 0.615587 0.026634 O\n0.051392 0.435804 0.473367 O\n0.384409 0.948608 0.473366 O\n0.564199 0.615587 0.473367 O\n0.615588 0.564196 0.526633 O\n0.435802 0.051392 0.526634 O\n0.948612 0.384413 0.526633 O\n0.615588 0.564196 0.973367 O\n0.435802 0.051392 0.973366 O\n0.948612 0.384413 0.973367 O\n0.380116 0.433249 0.058565 O\n0.053135 0.619887 0.058565 O\n0.566749 0.946861 0.058565 O\n0.380116 0.433249 0.441435 O\n0.053135 0.619887 0.441435 O\n0.566749 0.946861 0.441435 O\n0.946867 0.566751 0.558565 O\n0.433248 0.380113 0.558565 O\n0.619888 0.053139 0.558565 O\n0.946867 0.566751 0.941435 O\n0.433248 0.380113 0.941435 O\n0.619888 0.053139 0.941435 O\n0.666668 0.333333 0.079484 O\n0.666668 0.333333 0.420516 O\n0.333335 0.666667 0.579484 O\n0.333335 0.666667 0.920516 O\n0.999246 0.245139 0.085112 O\n0.245899 0.000753 0.085112 O\n0.754850 0.754098 0.085112 O\n0.999246 0.245139 0.414888 O\n0.245899 0.000753 0.414888 O\n0.754850 0.754098 0.414888 O\n0.754107 0.754861 0.585112 O\n0.245147 0.999247 0.585112 O\n0.000753 0.245902 0.585112 O\n0.754107 0.754861 0.914888 O\n0.245147 0.999247 0.914888 O\n0.000753 0.245902 0.914888 O\n0.333332 0.666666 0.089735 O\n0.333332 0.666666 0.410265 O\n0.666666 0.333334 0.589735 O\n0.666666 0.333334 0.910265 O\n0.416797 0.377666 0.111959 O\n0.960857 0.583201 0.111959 O\n0.622339 0.039137 0.111959 O\n0.416797 0.377666 0.388041 O\n0.960857 0.583201 0.388041 O\n0.622339 0.039137 0.388041 O\n0.039131 0.622334 0.611959 O\n0.377656 0.416799 0.611959 O\n0.583202 0.960863 0.611959 O\n0.039131 0.622334 0.888041 O\n0.377656 0.416799 0.888041 O\n0.583202 0.960863 0.888041 O\n0.333331 0.666664 0.134684 O\n0.333331 0.666664 0.365316 O\n0.666667 0.333336 0.634684 O\n0.666667 0.333336 0.865316 O\n0.245738 0.000743 0.138713 O\n0.755005 0.754263 0.138713 O\n0.999255 0.244987 0.138713 O\n0.245738 0.000743 0.361287 O\n0.755005 0.754263 0.361287 O\n0.999255 0.244987 0.361287 O\n0.244995 0.999257 0.638713 O\n0.000742 0.245737 0.638713 O\n0.754269 0.755013 0.638713 O\n0.244995 0.999257 0.861287 O\n0.000742 0.245737 0.861287 O\n0.754269 0.755013 0.861287 O\n0.666666 0.333333 0.144459 O\n0.666666 0.333333 0.355541 O\n0.333333 0.666667 0.644459 O\n0.333333 0.666667 0.855541 O\n0.378198 0.429625 0.165359 O\n0.051424 0.621805 0.165359 O\n0.570380 0.948581 0.165359 O\n0.378198 0.429625 0.334641 O\n0.051424 0.621805 0.334641 O\n0.570380 0.948581 0.334641 O\n0.948573 0.570375 0.665359 O\n0.429619 0.378195 0.665359 O\n0.621799 0.051419 0.665359 O\n0.948573 0.570375 0.834641 O\n0.429619 0.378195 0.834641 O\n0.621799 0.051419 0.834641 O\n0.052547 0.431449 0.196757 O\n0.378891 0.947441 0.196757 O\n0.568564 0.621098 0.196755 O\n0.052547 0.431449 0.303243 O\n0.378891 0.947441 0.303243 O\n0.568564 0.621098 0.303245 O\n0.621098 0.568551 0.696757 O\n0.431450 0.052559 0.696757 O\n0.947466 0.378902 0.696755 O\n0.621098 0.568551 0.803243 O\n0.431450 0.052559 0.803243 O\n0.947466 0.378902 0.803245 O\n0.666671 0.333335 0.217764 O\n0.666671 0.333335 0.282236 O\n0.333336 0.666665 0.717764 O\n0.333336 0.666665 0.782236 O\n0.245268 0.244403 0.223309 O\n0.999139 0.754739 0.223311 O\n0.755603 0.000866 0.223309 O\n0.245268 0.244403 0.276691 O\n0.999139 0.754739 0.276689 O\n0.755603 0.000866 0.276691 O\n0.000865 0.755597 0.723309 O\n0.244401 0.245261 0.723311 O\n0.754737 0.999134 0.723309 O\n0.000865 0.755597 0.776691 O\n0.244401 0.245261 0.776689 O\n0.754737 0.999134 0.776691 O\n0.333341 0.666669 0.227645 O\n0.333341 0.666669 0.272355 O\n0.666672 0.333331 0.727645 O\n0.666672 0.333331 0.772355 O\n0.417516 0.037823 0.250000 O\n0.620302 0.582511 0.250000 O\n0.962183 0.379700 0.250000 O\n0.379693 0.962177 0.750000 O\n0.037790 0.417489 0.750000 O\n0.582483 0.620300 0.750000 O\n",
"nsites": 194,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.436532066119218,
"density_atomic": 0.07817773008134594,
"volume": 2481.5251069343917,
"volume_molar": 7.703140975996371,
"formula_full": "Yb8 Ta50 O136",
"formula_reduced": "Yb4Ta25O68",
"formula_anonymous": "A4B25C68",
"energy": -1927.3848477,
"energy_per_atom": -9.934973441752577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1833.9528477,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8573358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.376000Z",
"spacegroup": 190
},
{
"id": "mp-1197910",
"created_at": "2022-09-04T14:43:20.685891Z",
"structure_string": "K8 Si32 H216 C72 O24\n1.0\n-7.866920 -13.625525 0.000465\n7.866547 -13.625310 0.000340\n-0.000301 -9.084269 22.241917\nK Si H C O\n8 32 216 72 24\ndirect\n0.937060 0.762863 0.707498 K\n0.762904 0.592639 0.707519 K\n0.592527 0.937030 0.707496 K\n0.062940 0.237137 0.292502 K\n0.237096 0.407361 0.292481 K\n0.407473 0.062970 0.292504 K\n0.708494 0.708525 0.874444 K\n0.291506 0.291475 0.125556 K\n0.574112 0.072012 0.824954 Si\n0.072002 0.528900 0.824961 Si\n0.528930 0.574107 0.824946 Si\n0.425888 0.927988 0.175046 Si\n0.927998 0.471100 0.175039 Si\n0.471070 0.425893 0.175054 Si\n0.792299 0.891166 0.890599 Si\n0.891145 0.425947 0.890593 Si\n0.425931 0.792297 0.890596 Si\n0.207701 0.108834 0.109401 Si\n0.108855 0.574053 0.109407 Si\n0.574069 0.207703 0.109404 Si\n0.826065 0.033351 0.739056 Si\n0.033371 0.401471 0.739064 Si\n0.401467 0.826088 0.739059 Si\n0.173935 0.966649 0.260944 Si\n0.966629 0.598529 0.260936 Si\n0.598533 0.173912 0.260941 Si\n0.970241 0.723329 0.547233 Si\n0.723327 0.759194 0.547222 Si\n0.759192 0.970250 0.547240 Si\n0.029759 0.276671 0.452767 Si\n0.276673 0.240806 0.452778 Si\n0.240808 0.029750 0.452760 Si\n0.734750 0.943971 0.800951 Si\n0.943984 0.520292 0.800942 Si\n0.520284 0.734767 0.800942 Si\n0.265250 0.056029 0.199049 Si\n0.056016 0.479708 0.199058 Si\n0.479716 0.265233 0.199058 Si\n0.801876 0.801890 0.594324 Si\n0.198124 0.198110 0.405676 Si\n0.474119 0.249882 0.840967 H\n0.249870 0.435007 0.840982 H\n0.435035 0.474104 0.840977 H\n0.525881 0.750118 0.159033 H\n0.750130 0.564993 0.159018 H\n0.564965 0.525896 0.159023 H\n0.598008 0.196759 0.852852 H\n0.196743 0.352363 0.852860 H\n0.352396 0.597992 0.852857 H\n0.401992 0.803241 0.147148 H\n0.803257 0.647637 0.147140 H\n0.647604 0.402008 0.147143 H\n0.575607 0.240572 0.778396 H\n0.240547 0.405407 0.778409 H\n0.405430 0.575596 0.778403 H\n0.424393 0.759428 0.221604 H\n0.759453 0.594593 0.221591 H\n0.594570 0.424404 0.221597 H\n0.506427 0.960968 0.907202 H\n0.960978 0.625396 0.907198 H\n0.625388 0.506419 0.907185 H\n0.493573 0.039032 0.092798 H\n0.039022 0.374604 0.092802 H\n0.374612 0.493581 0.092815 H\n0.537253 0.029258 0.937038 H\n0.029248 0.496451 0.937043 H\n0.496455 0.537249 0.937034 H\n0.462747 0.970742 0.062962 H\n0.970752 0.503549 0.062957 H\n0.503545 0.462751 0.062966 H\n0.425220 0.089927 0.908969 H\n0.089933 0.575886 0.908961 H\n0.575901 0.425193 0.908961 H\n0.574780 0.910073 0.091031 H\n0.910067 0.424114 0.091039 H\n0.424099 0.574807 0.091039 H\n0.785152 0.943550 0.981187 H\n0.943517 0.290124 0.981181 H\n0.290118 0.785137 0.981196 H\n0.214848 0.056450 0.018813 H\n0.056483 0.709876 0.018819 H\n0.709882 0.214863 0.018804 H\n0.764655 0.044078 0.917864 H\n0.044050 0.273417 0.917853 H\n0.273418 0.764640 0.917872 H\n0.235345 0.955922 0.082136 H\n0.955950 0.726583 0.082147 H\n0.726582 0.235360 0.082128 H\n0.666366 0.009492 0.960021 H\n0.009460 0.364132 0.960012 H\n0.364132 0.666356 0.960025 H\n0.333634 0.990508 0.039979 H\n0.990540 0.635868 0.039988 H\n0.635868 0.333644 0.039975 H\n0.967471 0.777054 0.848321 H\n0.777039 0.407168 0.848314 H\n0.407170 0.967474 0.848322 H\n0.032529 0.222946 0.151679 H\n0.222961 0.592832 0.151686 H\n0.592830 0.032526 0.151678 H\n0.960640 0.890442 0.853699 H\n0.890433 0.295242 0.853703 H\n0.295228 0.960651 0.853708 H\n0.039360 0.109558 0.146301 H\n0.109567 0.704758 0.146297 H\n0.704772 0.039349 0.146292 H\n0.960139 0.796176 0.919271 H\n0.796169 0.324421 0.919269 H\n0.324424 0.960134 0.919272 H\n0.039861 0.203824 0.080729 H\n0.203831 0.675579 0.080731 H\n0.675576 0.039866 0.080728 H\n0.904748 0.141476 0.734820 H\n0.141493 0.218887 0.734829 H\n0.218887 0.904781 0.734827 H\n0.095252 0.858524 0.265180 H\n0.858507 0.781113 0.265171 H\n0.781113 0.095219 0.265173 H\n0.805988 0.148121 0.798406 H\n0.148123 0.247444 0.798410 H\n0.247449 0.806006 0.798412 H\n0.194012 0.851879 0.201594 H\n0.851877 0.752556 0.201590 H\n0.752551 0.193994 0.201588 H\n0.925267 0.043180 0.799518 H\n0.043184 0.231977 0.799530 H\n0.231993 0.925288 0.799525 H\n0.074733 0.956820 0.200482 H\n0.956816 0.768023 0.200470 H\n0.768007 0.074712 0.200475 H\n0.727316 0.110291 0.656904 H\n0.110287 0.505481 0.656915 H\n0.505449 0.727326 0.656919 H\n0.272684 0.889709 0.343096 H\n0.889713 0.494519 0.343085 H\n0.494551 0.272674 0.343081 H\n0.697887 0.199986 0.698513 H\n0.200001 0.403624 0.698507 H\n0.403598 0.697873 0.698517 H\n0.302113 0.800014 0.301487 H\n0.799999 0.596376 0.301493 H\n0.596402 0.302127 0.301483 H\n0.811052 0.163180 0.644183 H\n0.163181 0.381591 0.644184 H\n0.381562 0.811059 0.644184 H\n0.188948 0.836820 0.355817 H\n0.836819 0.618409 0.355816 H\n0.618438 0.188941 0.355816 H\n0.989505 0.547457 0.591694 H\n0.547462 0.871316 0.591685 H\n0.871342 0.989508 0.591698 H\n0.010495 0.452543 0.408306 H\n0.452538 0.128684 0.408315 H\n0.128658 0.010492 0.408302 H\n0.976223 0.584105 0.515448 H\n0.584109 0.924204 0.515439 H\n0.924214 0.976226 0.515451 H\n0.023777 0.415895 0.484552 H\n0.415891 0.075796 0.484561 H\n0.075786 0.023774 0.484549 H\n0.092517 0.549554 0.532187 H\n0.549537 0.825737 0.532179 H\n0.825746 0.092518 0.532190 H\n0.907483 0.450446 0.467813 H\n0.450463 0.174263 0.467821 H\n0.174254 0.907482 0.467810 H\n0.096960 0.724209 0.450300 H\n0.724230 0.728537 0.450283 H\n0.728529 0.096966 0.450297 H\n0.903040 0.275791 0.549700 H\n0.275770 0.271463 0.549717 H\n0.271471 0.903034 0.549703 H\n0.972747 0.787174 0.437496 H\n0.787193 0.802589 0.437482 H\n0.802581 0.972746 0.437504 H\n0.027253 0.212826 0.562504 H\n0.212807 0.197411 0.562518 H\n0.197419 0.027254 0.562496 H\n0.017919 0.848382 0.463062 H\n0.848400 0.670644 0.463041 H\n0.670641 0.017916 0.463064 H\n0.982081 0.151618 0.536938 H\n0.151600 0.329356 0.536959 H\n0.329359 0.982084 0.536936 H\n0.417444 0.237742 0.748192 H\n0.237741 0.596605 0.748206 H\n0.596635 0.417430 0.748193 H\n0.582556 0.762258 0.251808 H\n0.762259 0.403395 0.251794 H\n0.403365 0.582570 0.251807 H\n0.383248 0.150021 0.740200 H\n0.150025 0.726503 0.740214 H\n0.726546 0.383237 0.740198 H\n0.616752 0.849979 0.259800 H\n0.849975 0.273497 0.259786 H\n0.273454 0.616763 0.259802 H\n0.363943 0.170782 0.812824 H\n0.170777 0.652423 0.812842 H\n0.652461 0.363939 0.812824 H\n0.636057 0.829218 0.187176 H\n0.829223 0.347577 0.187158 H\n0.347539 0.636061 0.187176 H\n0.709324 0.803406 0.022991 H\n0.803388 0.464282 0.022977 H\n0.464264 0.709313 0.022982 H\n0.290676 0.196594 0.977009 H\n0.196612 0.535718 0.977023 H\n0.535736 0.290687 0.977018 H\n0.767981 0.681500 0.005440 H\n0.681473 0.545089 0.005441 H\n0.545071 0.767962 0.005442 H\n0.232019 0.318500 0.994560 H\n0.318527 0.454911 0.994559 H\n0.454929 0.232038 0.994558 H\n0.842142 0.741980 0.998512 H\n0.741974 0.417370 0.998502 H\n0.417353 0.842116 0.998505 H\n0.157858 0.258020 0.001488 H\n0.258026 0.582630 0.001498 H\n0.582647 0.157884 0.001495 H\n0.056690 0.965845 0.695735 H\n0.965854 0.281728 0.695734 H\n0.281688 0.056704 0.695734 H\n0.943310 0.034155 0.304265 H\n0.034146 0.718272 0.304266 H\n0.718312 0.943296 0.304266 H\n0.063277 0.908507 0.640210 H\n0.908509 0.388018 0.640212 H\n0.387980 0.063272 0.640209 H\n0.936723 0.091493 0.359790 H\n0.091491 0.611982 0.359788 H\n0.612020 0.936728 0.359791 H\n0.988706 0.039752 0.636428 H\n0.039761 0.335119 0.636425 H\n0.335089 0.988707 0.636419 H\n0.011294 0.960248 0.363572 H\n0.960239 0.664881 0.363575 H\n0.664911 0.011293 0.363581 H\n0.160449 0.746399 0.538222 H\n0.746397 0.554919 0.538228 H\n0.554931 0.160465 0.538242 H\n0.839551 0.253601 0.461778 H\n0.253603 0.445081 0.461772 H\n0.445069 0.839535 0.461758 H\n0.171182 0.677626 0.613566 H\n0.677619 0.537653 0.613575 H\n0.537645 0.171179 0.613586 H\n0.828818 0.322374 0.386434 H\n0.322381 0.462347 0.386425 H\n0.462355 0.828821 0.386414 H\n0.180527 0.618713 0.558458 H\n0.618703 0.642320 0.558478 H\n0.642321 0.180530 0.558482 H\n0.819473 0.381287 0.441542 H\n0.381297 0.357680 0.441522 H\n0.357679 0.819470 0.441518 H\n0.415058 0.164907 0.768497 C\n0.164896 0.651515 0.768500 C\n0.651555 0.415045 0.768496 C\n0.584942 0.835093 0.231503 C\n0.835104 0.348485 0.231500 C\n0.348445 0.584955 0.231504 C\n0.769762 0.754614 0.992411 C\n0.754590 0.483208 0.992391 C\n0.483197 0.769731 0.992408 C\n0.230238 0.245386 0.007589 C\n0.245410 0.516792 0.007609 C\n0.516803 0.230269 0.007592 C\n0.013465 0.966265 0.667529 C\n0.966300 0.352727 0.667521 C\n0.352707 0.013487 0.667505 C\n0.986535 0.033735 0.332471 C\n0.033700 0.647273 0.332479 C\n0.647293 0.986513 0.332495 C\n0.141744 0.690051 0.574379 C\n0.690028 0.593804 0.574413 C\n0.593804 0.141762 0.574422 C\n0.858256 0.309949 0.425621 C\n0.309972 0.406196 0.425587 C\n0.406196 0.858238 0.425578 C\n0.553286 0.202285 0.823788 C\n0.202258 0.420605 0.823810 C\n0.420637 0.553281 0.823800 C\n0.446714 0.797715 0.176212 C\n0.797742 0.579395 0.176190 C\n0.579363 0.446719 0.176200 C\n0.504177 0.034039 0.901660 C\n0.034029 0.560116 0.901660 C\n0.560126 0.504169 0.901645 C\n0.495823 0.965961 0.098340 C\n0.965971 0.439884 0.098340 C\n0.439874 0.495831 0.098355 C\n0.747487 0.980243 0.942505 C\n0.980217 0.329781 0.942496 C\n0.329778 0.747476 0.942515 C\n0.252513 0.019757 0.057495 C\n0.019783 0.670219 0.057504 C\n0.670222 0.252524 0.057485 C\n0.933536 0.832982 0.876544 C\n0.832960 0.356958 0.876546 C\n0.356947 0.933529 0.876563 C\n0.066464 0.167018 0.123456 C\n0.167040 0.643042 0.123454 C\n0.643053 0.066471 0.123437 C\n0.870410 0.096599 0.770980 C\n0.096595 0.261936 0.770986 C\n0.261941 0.870454 0.770981 C\n0.129590 0.903401 0.229020 C\n0.903405 0.738064 0.229014 C\n0.738059 0.129546 0.229019 C\n0.759147 0.135973 0.678769 C\n0.135968 0.426127 0.678780 C\n0.426102 0.759117 0.678786 C\n0.240853 0.864027 0.321231 C\n0.864032 0.573873 0.321220 C\n0.573898 0.240883 0.321214 C\n0.010661 0.588262 0.547009 C\n0.588263 0.854020 0.546993 C\n0.854052 0.010671 0.547015 C\n0.989339 0.411738 0.452991 C\n0.411737 0.145980 0.453007 C\n0.145948 0.989329 0.452985 C\n0.019416 0.776039 0.467167 C\n0.776048 0.737396 0.467154 C\n0.737392 0.019391 0.467171 C\n0.980584 0.223961 0.532833 C\n0.223952 0.262604 0.532846 C\n0.262608 0.980609 0.532829 C\n0.512995 0.085521 0.772711 O\n0.085528 0.628749 0.772715 O\n0.628784 0.512991 0.772700 O\n0.487005 0.914479 0.227289 O\n0.914472 0.371251 0.227285 O\n0.371216 0.487009 0.227300 O\n0.757504 0.797267 0.931550 O\n0.797244 0.513702 0.931543 O\n0.513685 0.757479 0.931546 O\n0.242496 0.202733 0.068450 O\n0.202756 0.486298 0.068457 O\n0.486315 0.242521 0.068454 O\n0.931377 0.944978 0.703442 O\n0.944998 0.420186 0.703444 O\n0.420158 0.931390 0.703433 O\n0.068623 0.055022 0.296558 O\n0.055002 0.579814 0.296556 O\n0.579842 0.068610 0.296567 O\n0.036004 0.722885 0.592152 O\n0.722907 0.648960 0.592145 O\n0.648964 0.036012 0.592163 O\n0.963996 0.277115 0.407848 O\n0.277093 0.351040 0.407855 O\n0.351036 0.963988 0.407837 O\n",
"nsites": 352,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9326471736825873,
"density_atomic": 0.07382465662680372,
"volume": 4768.054686382359,
"volume_molar": 8.157356952492108,
"formula_full": "K8 Si32 H216 C72 O24",
"formula_reduced": "KSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -1839.37234836,
"energy_per_atom": -5.2254896260227275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1822.88434836,
"band_gap": 2.7486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0085741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.190000Z",
"spacegroup": 148
},
{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
"structure_string": "Na48 Tm16 Si48 O144\n1.0\n0.000000 0.000000 -15.131681\n0.000000 -15.223111 0.000000\n-15.312442 0.000000 0.000000\nNa Tm Si O\n48 16 48 144\ndirect\n0.890108 0.131116 0.152611 Na\n0.390108 0.868884 0.347389 Na\n0.109892 0.368884 0.652611 Na\n0.609892 0.631116 0.847389 Na\n0.127378 0.331518 0.117304 Na\n0.627378 0.668482 0.382696 Na\n0.872622 0.168482 0.617304 Na\n0.372622 0.831518 0.882696 Na\n0.138132 0.407981 0.392654 Na\n0.638132 0.592019 0.107346 Na\n0.861868 0.092019 0.892654 Na\n0.361868 0.907981 0.607346 Na\n0.496832 0.053059 0.447532 Na\n0.996832 0.946941 0.052468 Na\n0.503168 0.446941 0.947532 Na\n0.003168 0.553059 0.552468 Na\n0.397883 0.377053 0.161868 Na\n0.897883 0.622947 0.338132 Na\n0.602117 0.122947 0.661868 Na\n0.102117 0.877053 0.838132 Na\n0.347872 0.098467 0.120511 Na\n0.847872 0.901533 0.379489 Na\n0.652128 0.401533 0.620511 Na\n0.152128 0.598467 0.879489 Na\n0.852929 0.380738 0.149604 Na\n0.352929 0.619262 0.350396 Na\n0.147071 0.119262 0.649604 Na\n0.647071 0.880738 0.850396 Na\n0.995656 0.492690 0.004121 Na\n0.495656 0.507310 0.495879 Na\n0.004345 0.007310 0.504121 Na\n0.504344 0.992690 0.995879 Na\n0.629316 0.156023 0.098043 Na\n0.129316 0.843977 0.401957 Na\n0.370684 0.343977 0.598043 Na\n0.870684 0.656023 0.901957 Na\n0.701538 0.252083 0.294764 Na\n0.201538 0.747917 0.205236 Na\n0.298462 0.247917 0.794764 Na\n0.798462 0.752083 0.705236 Na\n0.879566 0.370960 0.411110 Na\n0.379566 0.629040 0.088890 Na\n0.120434 0.129040 0.911110 Na\n0.620434 0.870960 0.588890 Na\n0.249254 0.208470 0.289756 Na\n0.749254 0.791530 0.210244 Na\n0.750746 0.291530 0.789756 Na\n0.250746 0.708470 0.710244 Na\n0.866734 0.124986 0.377950 Tm\n0.366734 0.875014 0.122050 Tm\n0.133266 0.375014 0.877950 Tm\n0.633266 0.624986 0.622050 Tm\n0.613697 0.370175 0.128743 Tm\n0.113697 0.629825 0.371257 Tm\n0.386303 0.129825 0.628743 Tm\n0.886303 0.870175 0.871257 Tm\n0.359095 0.387122 0.379305 Tm\n0.859095 0.612878 0.120695 Tm\n0.640905 0.112878 0.879305 Tm\n0.140905 0.887122 0.620695 Tm\n0.120530 0.115336 0.133987 Tm\n0.620530 0.884664 0.366013 Tm\n0.879470 0.384664 0.633987 Tm\n0.379470 0.615336 0.866013 Tm\n0.255775 0.032332 0.467237 Si\n0.755775 0.967668 0.032763 Si\n0.744225 0.467668 0.967237 Si\n0.244225 0.532332 0.532763 Si\n0.523262 0.253631 0.477517 Si\n0.023262 0.746369 0.022483 Si\n0.476738 0.246369 0.977517 Si\n0.976738 0.753631 0.522483 Si\n0.511524 0.027541 0.229059 Si\n0.011524 0.972459 0.270941 Si\n0.488476 0.472459 0.729059 Si\n0.988476 0.527541 0.770941 Si\n0.277008 0.468394 0.022028 Si\n0.777008 0.531606 0.477972 Si\n0.722992 0.031606 0.522028 Si\n0.222992 0.968394 0.977972 Si\n0.225165 0.226266 0.494207 Si\n0.725165 0.773734 0.005793 Si\n0.774835 0.273734 0.994207 Si\n0.274835 0.726266 0.505793 Si\n0.721136 0.025232 0.224673 Si\n0.221136 0.974768 0.275327 Si\n0.278864 0.474768 0.724673 Si\n0.778864 0.525232 0.775327 Si\n0.722265 0.496982 0.283785 Si\n0.222265 0.503018 0.216215 Si\n0.277735 0.003018 0.783785 Si\n0.777735 0.996982 0.716215 Si\n0.491497 0.224881 0.279270 Si\n0.991497 0.775119 0.220730 Si\n0.508503 0.275119 0.779270 Si\n0.008503 0.724881 0.720730 Si\n0.021678 0.249484 0.488892 Si\n0.521678 0.750516 0.011108 Si\n0.978322 0.250516 0.988892 Si\n0.478322 0.749484 0.511108 Si\n0.021917 0.472419 0.230071 Si\n0.521917 0.527581 0.269929 Si\n0.978083 0.027581 0.730071 Si\n0.478083 0.972419 0.769929 Si\n0.276749 0.259392 0.012694 Si\n0.776749 0.740608 0.487306 Si\n0.723251 0.240608 0.512694 Si\n0.223251 0.759392 0.987306 Si\n0.015314 0.266730 0.282713 Si\n0.515314 0.733270 0.217287 Si\n0.984686 0.233270 0.782713 Si\n0.484686 0.766730 0.717287 Si\n0.958596 0.014784 0.352256 O\n0.458596 0.985216 0.147744 O\n0.041404 0.485216 0.852256 O\n0.541404 0.514784 0.647744 O\n0.226463 0.207218 0.090396 O\n0.726463 0.792782 0.409604 O\n0.773537 0.292782 0.590396 O\n0.273537 0.707218 0.909604 O\n0.779587 0.237793 0.422737 O\n0.279587 0.762207 0.077263 O\n0.220413 0.262207 0.922737 O\n0.720413 0.737793 0.577263 O\n0.458747 0.338674 0.476061 O\n0.958747 0.661326 0.023939 O\n0.541253 0.161326 0.976061 O\n0.041253 0.838674 0.523939 O\n0.039666 0.288012 0.387623 O\n0.539666 0.711988 0.112377 O\n0.960334 0.211988 0.887623 O\n0.460334 0.788012 0.612377 O\n0.266033 0.425422 0.274212 O\n0.766033 0.574578 0.225788 O\n0.733967 0.074578 0.774212 O\n0.233967 0.925422 0.725788 O\n0.463759 0.125453 0.243281 O\n0.963759 0.874547 0.256719 O\n0.536241 0.374547 0.743281 O\n0.036241 0.625453 0.756719 O\n0.401847 0.283574 0.283910 O\n0.901847 0.716426 0.216090 O\n0.598153 0.216426 0.783910 O\n0.098153 0.783574 0.716090 O\n0.021525 0.170410 0.043670 O\n0.521525 0.829590 0.456330 O\n0.978475 0.329590 0.543670 O\n0.478475 0.670410 0.956330 O\n0.778007 0.485498 0.377521 O\n0.278007 0.514502 0.122479 O\n0.221993 0.014502 0.877521 O\n0.721993 0.985498 0.622479 O\n0.716670 0.280084 0.082715 O\n0.216670 0.719916 0.417285 O\n0.283330 0.219916 0.582715 O\n0.783330 0.780084 0.917285 O\n0.121881 0.469211 0.184333 O\n0.621881 0.530789 0.315667 O\n0.878119 0.030789 0.684333 O\n0.378119 0.969211 0.815667 O\n0.878827 0.268551 0.032159 O\n0.378827 0.731449 0.467841 O\n0.121173 0.231449 0.532159 O\n0.621173 0.768551 0.967841 O\n0.615928 0.049333 0.201007 O\n0.115928 0.950667 0.298993 O\n0.384072 0.450667 0.701007 O\n0.884072 0.549333 0.798993 O\n0.325740 0.490690 0.477875 O\n0.825740 0.509310 0.022125 O\n0.674260 0.009310 0.977875 O\n0.174260 0.990690 0.522125 O\n0.532706 0.207545 0.378998 O\n0.032706 0.792455 0.121002 O\n0.467294 0.292455 0.878998 O\n0.967294 0.707545 0.621002 O\n0.816378 0.026016 0.472433 O\n0.316378 0.973984 0.027567 O\n0.183622 0.473984 0.972433 O\n0.683622 0.526016 0.527567 O\n0.226188 0.066989 0.223065 O\n0.726188 0.933011 0.276935 O\n0.773812 0.433011 0.723065 O\n0.273812 0.566989 0.776935 O\n0.994247 0.366864 0.242552 O\n0.494247 0.633136 0.257448 O\n0.005753 0.133136 0.742552 O\n0.505753 0.866864 0.757448 O\n0.375141 0.212163 0.002978 O\n0.875141 0.787837 0.497022 O\n0.624859 0.287837 0.502978 O\n0.124859 0.712163 0.997022 O\n0.232485 0.134937 0.435208 O\n0.732485 0.865063 0.064792 O\n0.767515 0.365063 0.935208 O\n0.267515 0.634937 0.564792 O\n0.962288 0.161434 0.487374 O\n0.462288 0.838566 0.012626 O\n0.037712 0.338566 0.987374 O\n0.537712 0.661434 0.512626 O\n0.011161 0.030071 0.181719 O\n0.511161 0.969929 0.318281 O\n0.988839 0.469929 0.681719 O\n0.488839 0.530071 0.818281 O\n0.651283 0.467014 0.021417 O\n0.151283 0.532986 0.478583 O\n0.348717 0.032986 0.521417 O\n0.848717 0.967014 0.978583 O\n0.527364 0.479459 0.175618 O\n0.027364 0.520541 0.324382 O\n0.472636 0.020541 0.675618 O\n0.972636 0.979459 0.824382 O\n0.296084 0.362470 0.047278 O\n0.796084 0.637530 0.452722 O\n0.703916 0.137530 0.547278 O\n0.203916 0.862470 0.952722 O\n0.717408 0.403683 0.232651 O\n0.217408 0.596317 0.267349 O\n0.282592 0.096317 0.732651 O\n0.782592 0.903683 0.767349 O\n0.769860 0.022639 0.126119 O\n0.269860 0.977361 0.373881 O\n0.230140 0.477361 0.626119 O\n0.730140 0.522639 0.873881 O\n0.140782 0.015723 0.027027 O\n0.640782 0.984277 0.472973 O\n0.859218 0.484277 0.527027 O\n0.359218 0.515723 0.972973 O\n0.247476 0.307033 0.429823 O\n0.747476 0.692967 0.070177 O\n0.752524 0.192967 0.929823 O\n0.252524 0.807033 0.570177 O\n0.505794 0.324439 0.044051 O\n0.005794 0.675561 0.455949 O\n0.494206 0.175561 0.544051 O\n0.994206 0.824439 0.955949 O\n0.569291 0.265307 0.218258 O\n0.069291 0.734693 0.281742 O\n0.430709 0.234693 0.718258 O\n0.930709 0.765307 0.781742 O\n0.767843 0.107477 0.272917 O\n0.267843 0.892523 0.227083 O\n0.232157 0.392523 0.772917 O\n0.732157 0.607477 0.727083 O\n0.923071 0.214432 0.278874 O\n0.423071 0.785568 0.221126 O\n0.076929 0.285568 0.778874 O\n0.576929 0.714432 0.721126 O\n0.451097 0.491010 0.338827 O\n0.951097 0.508990 0.161173 O\n0.548903 0.008990 0.838827 O\n0.048903 0.991010 0.661173 O\n0.098304 0.225526 0.230825 O\n0.598304 0.774474 0.269175 O\n0.901696 0.274474 0.730825 O\n0.401696 0.725526 0.769175 O\n",
"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Tm",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1908.61630587,
"energy_per_atom": -7.455532444804687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1809.68830587,
"band_gap": 4.228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
"id": "mp-3393",
"created_at": "2022-09-04T14:39:16.967260Z",
"structure_string": "Sr72 Al48 O144\n1.0\n15.999915 0.000000 0.000000\n0.000000 15.999915 0.000000\n0.000000 0.000000 15.999915\nO Al Sr\n144 48 72\ndirect\n0.263084 0.125221 0.002830 O\n0.002830 0.263084 0.125221 O\n0.125221 0.002830 0.263084 O\n0.374779 0.997170 0.763084 O\n0.502830 0.236916 0.874779 O\n0.874779 0.502830 0.236916 O\n0.497170 0.736916 0.625221 O\n0.997170 0.763084 0.374779 O\n0.625221 0.497170 0.736916 O\n0.763084 0.374779 0.997170 O\n0.736916 0.625221 0.497170 O\n0.236916 0.874779 0.502830 O\n0.736916 0.874779 0.997170 O\n0.997170 0.736916 0.874779 O\n0.874779 0.997170 0.736916 O\n0.625221 0.002830 0.236916 O\n0.497170 0.763084 0.125221 O\n0.125221 0.497170 0.763084 O\n0.502830 0.263084 0.374779 O\n0.002830 0.236916 0.625221 O\n0.374779 0.502830 0.263084 O\n0.236916 0.625221 0.002830 O\n0.263084 0.374779 0.502830 O\n0.763084 0.125221 0.497170 O\n0.492363 0.129366 0.244254 O\n0.244254 0.492363 0.129366 O\n0.129366 0.244254 0.492363 O\n0.370634 0.755746 0.992363 O\n0.744254 0.007637 0.870634 O\n0.870634 0.744254 0.007637 O\n0.255746 0.507637 0.629366 O\n0.755746 0.992363 0.370634 O\n0.629366 0.255746 0.507637 O\n0.992363 0.370634 0.755746 O\n0.507637 0.629366 0.255746 O\n0.007637 0.870634 0.744254 O\n0.507637 0.870634 0.755746 O\n0.755746 0.507637 0.870634 O\n0.870634 0.755746 0.507637 O\n0.629366 0.244254 0.007637 O\n0.255746 0.992363 0.129366 O\n0.129366 0.255746 0.992363 O\n0.744254 0.492363 0.370634 O\n0.244254 0.007637 0.629366 O\n0.370634 0.744254 0.492363 O\n0.007637 0.629366 0.244254 O\n0.492363 0.370634 0.744254 O\n0.992363 0.129366 0.255746 O\n0.269804 0.277108 0.100254 O\n0.100254 0.269804 0.277108 O\n0.277108 0.100254 0.269804 O\n0.222892 0.899745 0.769804 O\n0.600255 0.230196 0.722892 O\n0.722892 0.600255 0.230196 O\n0.399745 0.730196 0.777108 O\n0.899745 0.769804 0.222892 O\n0.777108 0.399745 0.730196 O\n0.769804 0.222892 0.899745 O\n0.730196 0.777108 0.399745 O\n0.230196 0.722892 0.600255 O\n0.730196 0.722892 0.899745 O\n0.899745 0.730196 0.722892 O\n0.722892 0.899745 0.730196 O\n0.777108 0.100254 0.230196 O\n0.399745 0.769804 0.277108 O\n0.277108 0.399745 0.769804 O\n0.600255 0.269804 0.222892 O\n0.100254 0.230196 0.777108 O\n0.222892 0.600255 0.269804 O\n0.230196 0.777108 0.100254 O\n0.269804 0.222892 0.600255 O\n0.769804 0.277108 0.399745 O\n0.234410 0.405867 0.279586 O\n0.279586 0.234410 0.405867 O\n0.405867 0.279586 0.234410 O\n0.094133 0.720414 0.734410 O\n0.779586 0.265590 0.594133 O\n0.594133 0.779586 0.265590 O\n0.220414 0.765590 0.905867 O\n0.720414 0.734410 0.094133 O\n0.905867 0.220414 0.765590 O\n0.734410 0.094133 0.720414 O\n0.765590 0.905867 0.220414 O\n0.265590 0.594133 0.779586 O\n0.765590 0.594133 0.720414 O\n0.720414 0.765590 0.594133 O\n0.594133 0.720414 0.765590 O\n0.905867 0.279586 0.265590 O\n0.220414 0.734410 0.405867 O\n0.405867 0.220414 0.734410 O\n0.779586 0.234410 0.094133 O\n0.279586 0.265590 0.905867 O\n0.094133 0.779586 0.234410 O\n0.265590 0.905867 0.279586 O\n0.234410 0.094133 0.779586 O\n0.734410 0.405867 0.220414 O\n0.346620 0.973904 0.980063 O\n0.980063 0.346620 0.973904 O\n0.973904 0.980063 0.346620 O\n0.526096 0.019937 0.846620 O\n0.480063 0.153380 0.026096 O\n0.026096 0.480063 0.153380 O\n0.519937 0.653380 0.473904 O\n0.019937 0.846620 0.526096 O\n0.473904 0.519937 0.653380 O\n0.846620 0.526096 0.019937 O\n0.653380 0.473904 0.519937 O\n0.153380 0.026096 0.480063 O\n0.653380 0.026096 0.019937 O\n0.019937 0.653380 0.026096 O\n0.026096 0.019937 0.653380 O\n0.473904 0.980063 0.153380 O\n0.519937 0.846620 0.973904 O\n0.973904 0.519937 0.846620 O\n0.480063 0.346620 0.526096 O\n0.980063 0.153380 0.473904 O\n0.526096 0.480063 0.346620 O\n0.153380 0.473904 0.980063 O\n0.346620 0.526096 0.480063 O\n0.846620 0.973904 0.519937 O\n0.153955 0.983128 0.982416 O\n0.982416 0.153955 0.983128 O\n0.983128 0.982416 0.153955 O\n0.516872 0.017584 0.653955 O\n0.482416 0.346045 0.016872 O\n0.016872 0.482416 0.346045 O\n0.517584 0.846045 0.483128 O\n0.017584 0.653955 0.516872 O\n0.483128 0.517584 0.846045 O\n0.653955 0.516872 0.017584 O\n0.846045 0.483128 0.517584 O\n0.346045 0.016872 0.482416 O\n0.846045 0.016872 0.017584 O\n0.017584 0.846045 0.016872 O\n0.016872 0.017584 0.846045 O\n0.483128 0.982416 0.346045 O\n0.517584 0.653955 0.983128 O\n0.983128 0.517584 0.653955 O\n0.482416 0.153955 0.516872 O\n0.982416 0.346045 0.483128 O\n0.516872 0.482416 0.153955 O\n0.346045 0.483128 0.982416 O\n0.153955 0.516872 0.482416 O\n0.653955 0.983128 0.517584 O\n0.251624 0.015904 0.020089 Al\n0.020089 0.251624 0.015904 Al\n0.015904 0.020089 0.251624 Al\n0.484096 0.979911 0.751624 Al\n0.520089 0.248376 0.984096 Al\n0.984096 0.520089 0.248376 Al\n0.479911 0.748376 0.515904 Al\n0.979911 0.751624 0.484096 Al\n0.515904 0.479911 0.748376 Al\n0.751624 0.484096 0.979911 Al\n0.748376 0.515904 0.479911 Al\n0.248376 0.984096 0.520089 Al\n0.748376 0.984096 0.979911 Al\n0.979911 0.748376 0.984096 Al\n0.984096 0.979911 0.748376 Al\n0.515904 0.020089 0.248376 Al\n0.479911 0.751624 0.015904 Al\n0.015904 0.479911 0.751624 Al\n0.520089 0.251624 0.484096 Al\n0.020089 0.248376 0.515904 Al\n0.484096 0.520089 0.251624 Al\n0.248376 0.515904 0.020089 Al\n0.251624 0.484096 0.520089 Al\n0.751624 0.015904 0.479911 Al\n0.238600 0.233955 0.004126 Al\n0.004126 0.238600 0.233955 Al\n0.233955 0.004126 0.238600 Al\n0.266045 0.995874 0.738600 Al\n0.504126 0.261400 0.766045 Al\n0.766045 0.504126 0.261400 Al\n0.495874 0.761400 0.733955 Al\n0.995874 0.738600 0.266045 Al\n0.733955 0.495874 0.761400 Al\n0.738600 0.266045 0.995874 Al\n0.761400 0.733955 0.495874 Al\n0.261400 0.766045 0.504126 Al\n0.761400 0.766045 0.995874 Al\n0.995874 0.761400 0.766045 Al\n0.766045 0.995874 0.761400 Al\n0.733955 0.004126 0.261400 Al\n0.495874 0.738600 0.233955 Al\n0.233955 0.495874 0.738600 Al\n0.504126 0.238600 0.266045 Al\n0.004126 0.261400 0.733955 Al\n0.266045 0.504126 0.238600 Al\n0.261400 0.733955 0.004126 Al\n0.238600 0.266045 0.504126 Al\n0.738600 0.233955 0.495874 Al\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252272 0.252272 0.252272 Sr\n0.247728 0.747728 0.752272 Sr\n0.752272 0.247728 0.747728 Sr\n0.747728 0.752272 0.247728 Sr\n0.747728 0.747728 0.747728 Sr\n0.752272 0.252272 0.247728 Sr\n0.247728 0.752272 0.252272 Sr\n0.252272 0.247728 0.752272 Sr\n0.375632 0.375632 0.375632 Sr\n0.124368 0.624368 0.875632 Sr\n0.875632 0.124368 0.624368 Sr\n0.624368 0.875632 0.124368 Sr\n0.624368 0.624368 0.624368 Sr\n0.875632 0.375632 0.124368 Sr\n0.124368 0.875632 0.375632 Sr\n0.375632 0.124368 0.875632 Sr\n0.134670 0.375428 0.131721 Sr\n0.131721 0.134670 0.375428 Sr\n0.375428 0.131721 0.134670 Sr\n0.124572 0.868279 0.634670 Sr\n0.631721 0.365330 0.624572 Sr\n0.624572 0.631721 0.365330 Sr\n0.368279 0.865330 0.875428 Sr\n0.868279 0.634670 0.124572 Sr\n0.875428 0.368279 0.865330 Sr\n0.634670 0.124572 0.868279 Sr\n0.865330 0.875428 0.368279 Sr\n0.365330 0.624572 0.631721 Sr\n0.865330 0.624572 0.868279 Sr\n0.868279 0.865330 0.624572 Sr\n0.624572 0.868279 0.865330 Sr\n0.875428 0.131721 0.365330 Sr\n0.368279 0.634670 0.375428 Sr\n0.375428 0.368279 0.634670 Sr\n0.631721 0.134670 0.124572 Sr\n0.131721 0.365330 0.875428 Sr\n0.124572 0.631721 0.134670 Sr\n0.365330 0.875428 0.131721 Sr\n0.134670 0.124572 0.631721 Sr\n0.634670 0.375428 0.368279 Sr\n0.380139 0.384046 0.124743 Sr\n0.124743 0.380139 0.384046 Sr\n0.384046 0.124743 0.380139 Sr\n0.115954 0.875257 0.880139 Sr\n0.624743 0.119861 0.615954 Sr\n0.615954 0.624743 0.119861 Sr\n0.375257 0.619861 0.884046 Sr\n0.875257 0.880139 0.115954 Sr\n0.884046 0.375257 0.619861 Sr\n0.880139 0.115954 0.875257 Sr\n0.619861 0.884046 0.375257 Sr\n0.119861 0.615954 0.624743 Sr\n0.619861 0.615954 0.875257 Sr\n0.875257 0.619861 0.615954 Sr\n0.615954 0.875257 0.619861 Sr\n0.884046 0.124743 0.119861 Sr\n0.375257 0.880139 0.384046 Sr\n0.384046 0.375257 0.880139 Sr\n0.624743 0.380139 0.115954 Sr\n0.124743 0.119861 0.884046 Sr\n0.115954 0.624743 0.380139 Sr\n0.119861 0.884046 0.124743 Sr\n0.380139 0.115954 0.624743 Sr\n0.880139 0.384046 0.375257 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Sr"
],
"chemical_system": "Al-O-Sr",
"density": 4.016682390597946,
"density_atomic": 0.06445415223259401,
"volume": 4095.934720346799,
"volume_molar": 9.343293723371085,
"formula_full": "Sr72 Al48 O144",
"formula_reduced": "Sr3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1896.49520365,
"energy_per_atom": -7.183693953219697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1797.56720365,
"band_gap": 4.2291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.119000Z",
"spacegroup": 205
}
]
}