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=-elements&page=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=78",
"results": [
{
"id": "mp-1203484",
"created_at": "2022-09-04T14:46:20.153070Z",
"structure_string": "Na4 H16 C4 S8 N12 O8\n1.0\n6.005893 0.000000 0.000000\n0.000000 18.470823 0.000000\n-3.156974 0.000000 6.525159\nNa H C S N O\n4 16 4 8 12 8\ndirect\n0.168931 0.503169 0.347266 Na\n0.168931 0.996831 0.847266 Na\n0.831069 0.496831 0.652734 Na\n0.831069 0.003169 0.152734 Na\n0.304893 0.575579 0.740627 H\n0.304893 0.924421 0.240627 H\n0.695107 0.424421 0.259373 H\n0.695107 0.075579 0.759373 H\n0.084801 0.623838 0.592645 H\n0.084801 0.876162 0.092645 H\n0.915199 0.376162 0.407355 H\n0.915199 0.123838 0.907355 H\n0.550350 0.623483 0.412132 H\n0.550350 0.876517 0.912132 H\n0.449650 0.376517 0.587868 H\n0.449650 0.123483 0.087868 H\n0.569019 0.568393 0.258768 H\n0.569019 0.931607 0.758768 H\n0.430981 0.431607 0.741232 H\n0.430981 0.068393 0.241232 H\n0.769376 0.839365 0.496315 C\n0.769376 0.660635 0.996315 C\n0.230624 0.160635 0.503685 C\n0.230624 0.339365 0.003685 C\n0.054687 0.798680 0.568805 S\n0.054687 0.701320 0.068805 S\n0.945313 0.201320 0.431195 S\n0.945313 0.298680 0.931195 S\n0.718728 0.930202 0.495398 S\n0.718728 0.569798 0.995398 S\n0.281272 0.069798 0.504602 S\n0.281272 0.430202 0.004602 S\n0.687860 0.721103 0.464059 N\n0.687860 0.778897 0.964059 N\n0.312140 0.278897 0.535941 N\n0.312140 0.221103 0.035941 N\n0.925968 0.715910 0.527498 N\n0.925968 0.784090 0.027498 N\n0.074032 0.284090 0.472502 N\n0.074032 0.215910 0.972502 N\n0.593403 0.787463 0.443667 N\n0.593403 0.712537 0.943667 N\n0.406597 0.212537 0.556333 N\n0.406597 0.287463 0.056333 N\n0.141326 0.572954 0.620604 O\n0.141326 0.927046 0.120604 O\n0.858674 0.427046 0.379396 O\n0.858674 0.072954 0.879396 O\n0.529574 0.571193 0.377000 O\n0.529574 0.928807 0.877000 O\n0.470426 0.428807 0.623000 O\n0.470426 0.071193 0.123000 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.6258168423629842,
"density_atomic": 0.07183703644522675,
"volume": 723.860595775665,
"volume_molar": 8.383058458420225,
"formula_full": "Na4 H16 C4 S8 N12 O8",
"formula_reduced": "NaH4CS2N3O2",
"formula_anonymous": "ABC2D2E3F4",
"energy": -303.11074016,
"energy_per_atom": -5.829052695384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.28274016,
"band_gap": 2.6265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0380568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.076000Z",
"spacegroup": 14
},
{
"id": "mp-1198497",
"created_at": "2022-09-04T14:43:03.371184Z",
"structure_string": "Na8 H64 C16 S16 N8 O40\n1.0\n4.745990 12.324571 0.000000\n-4.745990 12.324571 0.000000\n0.000000 4.993443 14.807781\nNa H C S N O\n8 64 16 16 8 40\ndirect\n0.656261 0.638800 0.619505 Na\n0.361200 0.343739 0.880495 Na\n0.343739 0.361200 0.380495 Na\n0.638800 0.656261 0.119505 Na\n0.638762 0.361238 0.750000 Na\n0.361238 0.638762 0.250000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.573643 0.548711 0.540203 H\n0.451289 0.426357 0.959797 H\n0.426357 0.451289 0.459797 H\n0.548711 0.573643 0.040203 H\n0.431059 0.647138 0.608482 H\n0.352862 0.568941 0.891518 H\n0.568941 0.352862 0.391518 H\n0.647138 0.431059 0.108482 H\n0.792926 0.778925 0.512611 H\n0.221075 0.207074 0.987389 H\n0.207074 0.221075 0.487389 H\n0.778925 0.792926 0.012611 H\n0.752323 0.773133 0.617509 H\n0.226867 0.247677 0.882491 H\n0.247677 0.226867 0.382491 H\n0.773133 0.752323 0.117509 H\n0.106322 0.000799 0.760675 H\n0.999201 0.893678 0.739325 H\n0.893678 0.999201 0.239325 H\n0.000799 0.106322 0.260675 H\n0.238809 0.009934 0.753631 H\n0.990066 0.761191 0.746369 H\n0.761191 0.990066 0.246369 H\n0.009934 0.238809 0.253631 H\n0.306552 0.827782 0.763241 H\n0.172218 0.693448 0.736759 H\n0.693448 0.172218 0.236759 H\n0.827782 0.306552 0.263241 H\n0.007004 0.089826 0.491786 H\n0.910174 0.992996 0.008214 H\n0.992996 0.910174 0.508214 H\n0.089826 0.007004 0.991786 H\n0.996890 0.233511 0.424525 H\n0.766489 0.003110 0.075475 H\n0.003110 0.766489 0.575475 H\n0.233511 0.996890 0.924525 H\n0.824196 0.285353 0.476633 H\n0.714647 0.175804 0.023367 H\n0.175804 0.714647 0.523367 H\n0.285353 0.824196 0.976633 H\n0.543655 0.848922 0.916409 H\n0.151078 0.456345 0.583591 H\n0.456345 0.151078 0.083591 H\n0.848922 0.543655 0.416409 H\n0.506068 0.960305 0.807384 H\n0.039695 0.493932 0.692616 H\n0.493932 0.039695 0.192616 H\n0.960305 0.506068 0.307384 H\n0.618759 0.928002 0.875825 H\n0.071998 0.381241 0.624175 H\n0.381241 0.071998 0.124175 H\n0.928002 0.618759 0.375825 H\n0.901519 0.385579 0.901796 H\n0.614421 0.098482 0.598204 H\n0.098481 0.614421 0.098204 H\n0.385579 0.901519 0.401796 H\n0.929852 0.326438 0.799794 H\n0.673562 0.070148 0.700206 H\n0.070148 0.673562 0.200206 H\n0.326438 0.929852 0.299794 H\n0.830294 0.310351 0.902128 H\n0.689649 0.169706 0.597872 H\n0.169706 0.689649 0.097872 H\n0.310351 0.830294 0.402128 H\n0.222135 0.948507 0.736741 C\n0.051493 0.777865 0.763259 C\n0.777865 0.051493 0.263259 C\n0.948507 0.222135 0.236741 C\n0.943840 0.209653 0.483131 C\n0.790347 0.056160 0.016869 C\n0.056160 0.790347 0.516869 C\n0.209653 0.943840 0.983131 C\n0.588296 0.880590 0.856564 C\n0.119410 0.411704 0.643436 C\n0.411704 0.119410 0.143436 C\n0.880590 0.588296 0.356564 C\n0.854155 0.375654 0.861995 C\n0.624346 0.145845 0.638005 C\n0.145845 0.624346 0.138005 C\n0.375654 0.854155 0.361995 C\n0.249214 0.959056 0.617400 S\n0.040944 0.750786 0.882600 S\n0.750786 0.040944 0.382600 S\n0.959056 0.249214 0.117400 S\n0.953869 0.243305 0.580915 S\n0.756695 0.046131 0.919085 S\n0.046131 0.756695 0.419085 S\n0.243305 0.953869 0.080915 S\n0.757112 0.715315 0.805461 S\n0.284685 0.242888 0.694539 S\n0.242888 0.284685 0.194539 S\n0.715315 0.757112 0.305461 S\n0.677326 0.560627 0.831869 S\n0.439373 0.322674 0.668131 S\n0.322674 0.439373 0.168131 S\n0.560627 0.677326 0.331869 S\n0.131728 0.137012 0.580192 N\n0.862988 0.868272 0.919808 N\n0.868272 0.862988 0.419808 N\n0.137012 0.131728 0.080192 N\n0.710733 0.654601 0.767465 N\n0.345399 0.289267 0.732535 N\n0.289267 0.345399 0.232535 N\n0.654601 0.710733 0.267465 N\n0.541470 0.557649 0.605295 O\n0.442351 0.458530 0.894705 O\n0.458530 0.442351 0.394705 O\n0.557649 0.541470 0.105295 O\n0.729449 0.774289 0.562557 O\n0.225711 0.270551 0.937443 O\n0.270551 0.225711 0.437443 O\n0.774289 0.729449 0.062557 O\n0.401489 0.896529 0.586241 O\n0.103471 0.598511 0.913759 O\n0.598511 0.103471 0.413759 O\n0.896529 0.401489 0.086241 O\n0.225864 0.877811 0.594875 O\n0.122189 0.774136 0.905125 O\n0.774136 0.122189 0.405125 O\n0.877811 0.225864 0.094875 O\n0.880458 0.399349 0.566829 O\n0.600651 0.119542 0.933171 O\n0.119542 0.600651 0.433171 O\n0.399349 0.880458 0.066829 O\n0.888028 0.205878 0.659520 O\n0.794122 0.111972 0.840480 O\n0.111972 0.794122 0.340480 O\n0.205878 0.888028 0.159520 O\n0.811705 0.762018 0.724475 O\n0.237982 0.188295 0.775525 O\n0.188295 0.237982 0.275525 O\n0.762018 0.811705 0.224475 O\n0.861152 0.606660 0.874228 O\n0.393340 0.138848 0.625772 O\n0.138848 0.393340 0.125772 O\n0.606660 0.861152 0.374228 O\n0.623674 0.543256 0.772959 O\n0.456744 0.376326 0.727041 O\n0.376326 0.456744 0.227041 O\n0.543256 0.623674 0.272959 O\n0.577017 0.626245 0.915093 O\n0.373755 0.422983 0.584907 O\n0.422983 0.373755 0.084907 O\n0.626245 0.577017 0.415093 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.6350263847736775,
"density_atomic": 0.0877455255721494,
"volume": 1732.2820623487733,
"volume_molar": 6.863188431241716,
"formula_full": "Na8 H64 C16 S16 N8 O40",
"formula_reduced": "NaH8C2S2NO5",
"formula_anonymous": "ABC2D2E5F8",
"energy": -842.6450191,
"energy_per_atom": -5.543717230921053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.2770191,
"band_gap": 5.4515,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.283000Z",
"spacegroup": 15
},
{
"id": "mp-1211315",
"created_at": "2022-09-04T14:40:04.122167Z",
"structure_string": "Na8 H48 C16 S16 N24 O16\n1.0\n20.120781 0.000000 0.000000\n0.000000 8.737786 0.000000\n0.000000 0.230392 8.976837\nNa H C S N O\n8 48 16 16 24 16\ndirect\n0.497378 0.973094 0.283718 Na\n0.502622 0.026906 0.716282 Na\n0.997378 0.526906 0.716282 Na\n0.002622 0.473094 0.283718 Na\n0.506525 0.707739 0.018341 Na\n0.493475 0.292261 0.981659 Na\n0.006525 0.792261 0.981659 Na\n0.993475 0.207739 0.018341 Na\n0.230505 0.747439 0.230807 H\n0.769495 0.252561 0.769193 H\n0.730505 0.752561 0.769193 H\n0.269495 0.247439 0.230807 H\n0.950818 0.780817 0.269627 H\n0.049182 0.219183 0.730373 H\n0.450818 0.719183 0.730373 H\n0.549182 0.280817 0.269627 H\n0.528104 0.707833 0.688737 H\n0.471896 0.292167 0.311263 H\n0.028104 0.792167 0.311263 H\n0.971896 0.207833 0.688737 H\n0.714956 0.813549 0.254394 H\n0.285044 0.186451 0.745606 H\n0.214956 0.686451 0.745606 H\n0.785044 0.313549 0.254394 H\n0.646656 0.803183 0.798101 H\n0.353344 0.196817 0.201899 H\n0.146656 0.696817 0.201899 H\n0.853344 0.303183 0.798101 H\n0.390639 0.538179 0.079139 H\n0.609361 0.461821 0.920861 H\n0.890639 0.961821 0.920861 H\n0.109361 0.038179 0.079139 H\n0.634153 0.743708 0.261350 H\n0.365847 0.256292 0.738650 H\n0.134153 0.756292 0.738650 H\n0.865847 0.243708 0.261350 H\n0.892958 0.961304 0.094051 H\n0.107042 0.038696 0.905949 H\n0.392958 0.538696 0.905949 H\n0.607042 0.461304 0.094051 H\n0.527153 0.624202 0.353780 H\n0.472847 0.375798 0.646220 H\n0.027153 0.875798 0.646220 H\n0.972847 0.124202 0.353780 H\n0.892852 0.593161 0.484274 H\n0.107148 0.406839 0.515726 H\n0.392852 0.906839 0.515726 H\n0.607148 0.093161 0.484274 H\n0.605032 0.915410 0.493972 H\n0.394968 0.084590 0.506028 H\n0.105032 0.584590 0.506028 H\n0.894968 0.415410 0.493972 H\n0.453638 0.677497 0.303919 H\n0.546362 0.322503 0.696081 H\n0.953638 0.822503 0.696081 H\n0.046362 0.177497 0.303919 H\n0.661631 0.652048 0.632487 C\n0.338369 0.347952 0.367513 C\n0.161631 0.847952 0.367513 C\n0.838369 0.152048 0.632487 C\n0.648676 0.922561 0.114488 C\n0.351324 0.077439 0.885512 C\n0.148676 0.577439 0.885512 C\n0.851324 0.422561 0.114488 C\n0.851899 0.979370 0.425122 C\n0.148101 0.020630 0.574878 C\n0.351899 0.520630 0.574878 C\n0.648101 0.479370 0.425122 C\n0.359000 0.890552 0.091569 C\n0.641000 0.109448 0.908431 C\n0.859000 0.609448 0.908431 C\n0.141000 0.390552 0.091569 C\n0.716551 0.539429 0.532745 S\n0.283449 0.460571 0.467255 S\n0.216551 0.960571 0.467255 S\n0.783449 0.039429 0.532745 S\n0.344776 0.752974 0.227714 S\n0.655224 0.247026 0.772286 S\n0.844776 0.747026 0.772286 S\n0.155224 0.252974 0.227714 S\n0.793762 0.542021 0.025173 S\n0.206238 0.457979 0.974827 S\n0.293762 0.957979 0.974827 S\n0.706238 0.042021 0.025173 S\n0.841655 0.847835 0.288233 S\n0.158345 0.152165 0.711766 S\n0.341655 0.652165 0.711766 S\n0.658345 0.347835 0.288233 S\n0.599608 0.644577 0.583172 N\n0.400392 0.355423 0.416828 N\n0.099608 0.855423 0.416828 N\n0.900392 0.144577 0.583172 N\n0.587953 0.934060 0.058252 N\n0.412047 0.065940 0.941748 N\n0.087953 0.565940 0.941748 N\n0.912047 0.434060 0.058252 N\n0.665512 0.831410 0.233777 N\n0.334488 0.168590 0.766223 N\n0.165512 0.668590 0.766223 N\n0.834488 0.331410 0.233777 N\n0.592362 0.546903 0.465637 N\n0.407638 0.453097 0.534363 N\n0.092362 0.953097 0.534363 N\n0.907638 0.046903 0.465637 N\n0.680683 0.734376 0.750055 N\n0.319317 0.265624 0.249945 N\n0.180683 0.765624 0.249945 N\n0.819317 0.234376 0.750055 N\n0.416062 0.959393 0.059113 N\n0.583938 0.040607 0.940887 N\n0.916062 0.540607 0.940887 N\n0.083938 0.459393 0.059113 N\n0.923359 0.506044 0.493566 O\n0.076641 0.493956 0.506434 O\n0.423359 0.993956 0.506434 O\n0.576641 0.006044 0.493566 O\n0.501326 0.695774 0.286336 O\n0.498674 0.304226 0.713664 O\n0.001326 0.804226 0.713664 O\n0.998674 0.195774 0.286336 O\n0.581514 0.495094 0.004086 O\n0.418486 0.504906 0.995914 O\n0.081514 0.004906 0.995914 O\n0.918486 0.995094 0.004086 O\n0.995619 0.742841 0.242817 O\n0.004381 0.257159 0.757183 O\n0.495619 0.757159 0.757183 O\n0.504381 0.242841 0.242817 O\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.6094404248592071,
"density_atomic": 0.0811036485772038,
"volume": 1578.2273947657836,
"volume_molar": 7.425240252005965,
"formula_full": "Na8 H48 C16 S16 N24 O16",
"formula_reduced": "NaH6C2S2N3O2",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -753.3483083,
"energy_per_atom": -5.88553365859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.6443083,
"band_gap": 3.0479,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0117665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.652000Z",
"spacegroup": 14
},
{
"id": "mp-1179994",
"created_at": "2022-09-04T14:42:00.065789Z",
"structure_string": "Na6 H36 C6 S6 N6 O18\n1.0\n6.152106 -8.792638 0.000000\n6.152106 8.792638 0.000000\n-6.414400 0.000000 8.603160\nNa H C S N O\n6 36 6 6 6 18\ndirect\n0.197847 0.541838 0.983212 Na\n0.983212 0.197847 0.541838 Na\n0.541838 0.983212 0.197847 Na\n0.802153 0.458162 0.016788 Na\n0.016788 0.802153 0.458162 Na\n0.458162 0.016788 0.802153 Na\n0.193083 0.861705 0.176471 H\n0.176471 0.193083 0.861704 H\n0.861704 0.176471 0.193083 H\n0.806917 0.138296 0.823529 H\n0.823529 0.806917 0.138296 H\n0.138296 0.823529 0.806917 H\n0.888645 0.652515 0.870947 H\n0.870947 0.888645 0.652515 H\n0.652515 0.870947 0.888645 H\n0.111355 0.347485 0.129053 H\n0.129053 0.111355 0.347485 H\n0.347485 0.129053 0.111355 H\n0.288370 0.564632 0.298195 H\n0.298195 0.288370 0.564632 H\n0.564632 0.298195 0.288370 H\n0.711630 0.435368 0.701805 H\n0.701805 0.711630 0.435368 H\n0.435368 0.701805 0.711630 H\n0.407741 0.739052 0.423015 H\n0.423015 0.407741 0.739052 H\n0.739052 0.423015 0.407741 H\n0.592259 0.260948 0.576985 H\n0.576985 0.592259 0.260948 H\n0.260948 0.576985 0.592259 H\n0.994092 0.491534 0.684541 H\n0.684541 0.994092 0.491534 H\n0.491534 0.684541 0.994092 H\n0.005908 0.508466 0.315459 H\n0.315459 0.005908 0.508466 H\n0.508466 0.315459 0.005908 H\n0.898970 0.375629 0.717219 H\n0.717219 0.898970 0.375629 H\n0.375629 0.717219 0.898970 H\n0.101030 0.624371 0.282781 H\n0.282781 0.101030 0.624371 H\n0.624371 0.282781 0.101030 H\n0.280806 0.291967 0.146735 C\n0.146735 0.280806 0.291967 C\n0.291967 0.146735 0.280806 C\n0.719194 0.708033 0.853265 C\n0.853265 0.719194 0.708033 C\n0.708033 0.853265 0.719194 C\n0.299273 0.324371 0.007444 S\n0.007444 0.299273 0.324371 S\n0.324371 0.007444 0.299273 S\n0.700727 0.675629 0.992556 S\n0.992556 0.700727 0.675629 S\n0.675629 0.992556 0.700727 S\n0.186779 0.328145 0.197859 N\n0.197859 0.186779 0.328145 N\n0.328145 0.197859 0.186779 N\n0.813221 0.671855 0.802141 N\n0.802141 0.813221 0.671855 N\n0.671855 0.802141 0.813221 N\n0.008471 0.570672 0.000884 O\n0.000884 0.008471 0.570672 O\n0.570672 0.000884 0.008471 O\n0.991529 0.429328 0.999116 O\n0.999116 0.991529 0.429328 O\n0.429328 0.999116 0.991529 O\n0.313906 0.669807 0.319495 O\n0.319495 0.313906 0.669807 O\n0.669807 0.319495 0.313906 O\n0.686094 0.330193 0.680505 O\n0.680505 0.686094 0.330193 O\n0.330193 0.680505 0.686094 O\n0.985164 0.403061 0.697829 O\n0.697829 0.985164 0.403061 O\n0.403061 0.697829 0.985164 O\n0.014836 0.596939 0.302171 O\n0.302171 0.014836 0.596939 O\n0.596939 0.302171 0.014836 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.4463805976892823,
"density_atomic": 0.08380377924167895,
"volume": 930.7456144078941,
"volume_molar": 7.18600141245772,
"formula_full": "Na6 H36 C6 S6 N6 O18",
"formula_reduced": "NaH6CSNO3",
"formula_anonymous": "ABCDE3F6",
"energy": -405.97410949,
"energy_per_atom": -5.2047962755128205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.42410949,
"band_gap": 0.0527000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0455242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.795000Z",
"spacegroup": 148
},
{
"id": "mp-721712",
"created_at": "2022-09-04T14:46:01.949525Z",
"structure_string": "Na4 H16 C4 S4 N4 O8\n1.0\n6.944089 6.062999 0.000000\n-6.944089 6.062999 0.000000\n0.000000 2.143277 6.062684\nNa H C S N O\n4 16 4 4 4 8\ndirect\n0.934150 0.065850 0.750000 Na\n0.065850 0.934150 0.250000 Na\n0.199324 0.800676 0.750000 Na\n0.800676 0.199324 0.250000 Na\n0.975343 0.632716 0.164847 H\n0.367284 0.024657 0.335153 H\n0.024657 0.367284 0.835153 H\n0.632716 0.975343 0.664847 H\n0.138351 0.629420 0.188858 H\n0.370580 0.861649 0.311142 H\n0.861649 0.370580 0.811142 H\n0.629420 0.138351 0.688858 H\n0.241158 0.504853 0.604461 H\n0.495147 0.758842 0.895539 H\n0.758842 0.495147 0.395539 H\n0.504853 0.241158 0.104461 H\n0.259590 0.495826 0.843279 H\n0.504174 0.740410 0.656721 H\n0.740410 0.504174 0.156721 H\n0.495826 0.259590 0.343279 H\n0.850286 0.701862 0.705111 C\n0.298138 0.149714 0.794889 C\n0.149714 0.298138 0.294889 C\n0.701862 0.850286 0.205111 C\n0.717108 0.552463 0.757411 S\n0.447537 0.282892 0.742589 S\n0.282892 0.447537 0.242589 S\n0.552463 0.717108 0.257411 S\n0.944920 0.811806 0.669770 N\n0.188194 0.055080 0.830230 N\n0.055080 0.188194 0.330230 N\n0.811806 0.944920 0.169770 N\n0.073852 0.700423 0.140458 O\n0.299577 0.926148 0.359542 O\n0.926148 0.299577 0.859542 O\n0.700423 0.073852 0.640458 O\n0.196928 0.529780 0.743332 O\n0.470220 0.803072 0.756668 O\n0.803072 0.470220 0.256668 O\n0.529780 0.196928 0.243332 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.5236260972470501,
"density_atomic": 0.07835420133089181,
"volume": 510.5023000755118,
"volume_molar": 7.685791773396226,
"formula_full": "Na4 H16 C4 S4 N4 O8",
"formula_reduced": "NaH4CSNO2",
"formula_anonymous": "ABCDE2F4",
"energy": -225.27164312,
"energy_per_atom": -5.631791078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.31964312,
"band_gap": 3.9944,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.437000Z",
"spacegroup": 15
},
{
"id": "mp-1197676",
"created_at": "2022-09-04T14:40:18.933210Z",
"structure_string": "Na4 H24 C16 S4 N12 O20\n1.0\n5.008314 7.298083 0.000000\n-5.008314 7.298083 0.000000\n0.000000 6.512774 13.360168\nNa H C S N O\n4 24 16 4 12 20\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.559313 0.440687 0.750000 Na\n0.440687 0.559313 0.250000 Na\n0.837155 0.625851 0.941440 H\n0.374149 0.162845 0.558560 H\n0.162845 0.374149 0.058560 H\n0.625851 0.837155 0.441440 H\n0.172534 0.812665 0.839355 H\n0.187335 0.827466 0.660645 H\n0.827466 0.187335 0.160645 H\n0.812665 0.172534 0.339355 H\n0.095002 0.961362 0.909431 H\n0.038638 0.904998 0.590569 H\n0.904998 0.038638 0.090569 H\n0.961362 0.095002 0.409431 H\n0.022050 0.362063 0.719719 H\n0.637937 0.977950 0.780281 H\n0.977950 0.637937 0.280281 H\n0.362063 0.022050 0.219719 H\n0.623352 0.198024 0.933248 H\n0.801976 0.376648 0.566752 H\n0.376648 0.801976 0.066752 H\n0.198024 0.623352 0.433248 H\n0.433277 0.227766 0.944018 H\n0.772234 0.566723 0.555982 H\n0.566723 0.772234 0.055982 H\n0.227766 0.433277 0.444018 H\n0.941698 0.814911 0.936983 C\n0.185089 0.058302 0.563017 C\n0.058302 0.185089 0.063017 C\n0.814911 0.941698 0.436983 C\n0.038536 0.518297 0.804416 C\n0.481703 0.961464 0.695584 C\n0.961464 0.481703 0.195584 C\n0.518297 0.038536 0.304416 C\n0.887965 0.446299 0.847056 C\n0.553701 0.112035 0.652944 C\n0.112035 0.553701 0.152944 C\n0.446299 0.887965 0.347056 C\n0.177431 0.469708 0.716963 C\n0.530292 0.822569 0.783037 C\n0.822569 0.530292 0.283037 C\n0.469708 0.177431 0.216963 C\n0.781838 0.889024 0.028237 S\n0.110976 0.218162 0.471763 S\n0.218162 0.110976 0.971763 S\n0.889024 0.781838 0.528237 S\n0.934655 0.685336 0.909384 N\n0.314664 0.065345 0.590616 N\n0.065345 0.314664 0.090616 N\n0.685336 0.934655 0.409384 N\n0.054398 0.633089 0.833764 N\n0.366911 0.945602 0.666236 N\n0.945602 0.366911 0.166236 N\n0.633089 0.054398 0.333764 N\n0.076572 0.873226 0.888221 N\n0.126774 0.923428 0.611779 N\n0.923428 0.126774 0.111779 N\n0.873226 0.076572 0.388221 N\n0.785887 0.470849 0.928841 O\n0.529151 0.214113 0.571159 O\n0.214113 0.529151 0.071159 O\n0.470849 0.785887 0.428841 O\n0.872409 0.366833 0.795031 O\n0.633167 0.127591 0.704969 O\n0.127591 0.633167 0.204969 O\n0.366833 0.872409 0.295031 O\n0.145894 0.379168 0.675487 O\n0.620832 0.854106 0.824513 O\n0.854106 0.620832 0.324513 O\n0.379168 0.145894 0.175487 O\n0.309992 0.513095 0.685243 O\n0.486905 0.690008 0.814757 O\n0.690008 0.486905 0.314757 O\n0.513095 0.309992 0.185243 O\n0.523025 0.286097 0.919006 O\n0.713903 0.476975 0.580994 O\n0.476975 0.713903 0.080994 O\n0.286097 0.523025 0.419006 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.5721133313934879,
"density_atomic": 0.08191203665583899,
"volume": 976.6574396889607,
"volume_molar": 7.351960720135165,
"formula_full": "Na4 H24 C16 S4 N12 O20",
"formula_reduced": "NaH6C4SN3O5",
"formula_anonymous": "ABC3D4E5F6",
"energy": -522.90310089,
"energy_per_atom": -6.536288761125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.81910089,
"band_gap": 2.3638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.119000Z",
"spacegroup": 15
},
{
"id": "mp-555975",
"created_at": "2022-09-04T14:44:12.539772Z",
"structure_string": "Na4 H48 C16 S8 Br4 O8\n1.0\n10.135163 0.000000 0.000000\n0.000000 6.574106 0.000000\n0.000000 1.128915 16.730311\nNa H C S Br O\n4 48 16 8 4 8\ndirect\n0.429716 0.744870 0.028880 Na\n0.570284 0.255130 0.971120 Na\n0.929716 0.255130 0.471120 Na\n0.070284 0.744870 0.528880 Na\n0.613010 0.755163 0.230993 H\n0.061005 0.279362 0.757737 H\n0.437394 0.804591 0.224291 H\n0.083231 0.364736 0.654646 H\n0.364283 0.662289 0.459644 H\n0.839423 0.660380 0.955261 H\n0.164491 0.134135 0.693240 H\n0.135717 0.662289 0.959644 H\n0.937394 0.195409 0.275709 H\n0.425436 0.190732 0.473255 H\n0.822526 0.307218 0.145822 H\n0.938995 0.720638 0.242263 H\n0.074564 0.190732 0.973255 H\n0.386990 0.244837 0.769007 H\n0.886990 0.755163 0.730993 H\n0.864283 0.337711 0.040356 H\n0.583231 0.635264 0.845354 H\n0.113010 0.244837 0.269007 H\n0.231082 0.105063 0.013387 H\n0.335509 0.134135 0.193240 H\n0.660577 0.660380 0.455261 H\n0.925436 0.809268 0.026745 H\n0.438995 0.279362 0.257737 H\n0.038511 0.081225 0.200417 H\n0.957558 0.472160 0.113138 H\n0.339423 0.339620 0.544739 H\n0.664491 0.865865 0.806760 H\n0.574564 0.809268 0.526745 H\n0.542442 0.472160 0.613138 H\n0.677474 0.307218 0.645822 H\n0.538511 0.918775 0.299583 H\n0.961489 0.918775 0.799583 H\n0.461489 0.081225 0.700417 H\n0.731082 0.894937 0.486613 H\n0.916769 0.635264 0.345354 H\n0.416769 0.364736 0.154646 H\n0.835509 0.865865 0.306760 H\n0.042442 0.527840 0.886862 H\n0.177474 0.692782 0.854178 H\n0.561005 0.720638 0.742263 H\n0.768918 0.894937 0.986613 H\n0.635717 0.337711 0.540356 H\n0.268918 0.105063 0.513387 H\n0.160577 0.339620 0.044739 H\n0.062606 0.804591 0.724291 H\n0.562606 0.195409 0.775709 H\n0.322526 0.692782 0.354178 H\n0.457558 0.527840 0.386862 H\n0.328887 0.239117 0.495298 C\n0.076669 0.230817 0.697059 C\n0.923331 0.769183 0.302941 C\n0.671113 0.760883 0.504702 C\n0.465399 0.132952 0.761328 C\n0.828887 0.760883 0.004702 C\n0.034601 0.132952 0.261328 C\n0.576669 0.769183 0.802941 C\n0.534601 0.867048 0.238672 C\n0.360381 0.588637 0.402669 C\n0.639619 0.411363 0.597331 C\n0.860381 0.411363 0.097331 C\n0.139619 0.588637 0.902669 C\n0.423331 0.230817 0.197059 C\n0.965399 0.867048 0.738672 C\n0.171113 0.239117 0.995298 C\n0.252872 0.378153 0.913492 S\n0.066588 0.913056 0.328784 S\n0.433412 0.913056 0.828784 S\n0.247128 0.378153 0.413492 S\n0.566588 0.086944 0.171216 S\n0.933412 0.086944 0.671216 S\n0.752872 0.621847 0.586508 S\n0.747128 0.621847 0.086508 S\n0.194150 0.719653 0.128898 Br\n0.305850 0.719653 0.628898 Br\n0.805850 0.280347 0.871102 Br\n0.694150 0.280347 0.371102 Br\n0.457556 0.979146 0.913253 O\n0.380255 0.463682 0.946493 O\n0.119745 0.463682 0.446493 O\n0.542444 0.020854 0.086747 O\n0.619745 0.536318 0.053507 O\n0.957556 0.020854 0.586747 O\n0.042444 0.979146 0.413253 O\n0.880255 0.536318 0.553507 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"Br",
"O"
],
"chemical_system": "Br-C-H-Na-O-S",
"density": 1.5442111856372351,
"density_atomic": 0.07894256220869719,
"volume": 1114.7345302443823,
"volume_molar": 7.628509376322894,
"formula_full": "Na4 H48 C16 S8 Br4 O8",
"formula_reduced": "NaH12C4S2BrO2",
"formula_anonymous": "ABC2D2E4F12",
"energy": -438.07099381,
"energy_per_atom": -4.978079475113637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.43899381000006,
"band_gap": 4.3049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.128000Z",
"spacegroup": 14
},
{
"id": "mp-1199928",
"created_at": "2022-09-04T14:42:19.439194Z",
"structure_string": "Na4 H24 C4 N8 Cl4 O8\n1.0\n5.255093 0.000000 0.000000\n0.000000 6.668384 0.000000\n0.000000 0.000000 17.502482\nNa H C N Cl O\n4 24 4 8 4 8\ndirect\n0.311492 0.515055 0.000000 Na\n0.811492 0.484945 0.500000 Na\n0.307940 0.990622 0.000000 Na\n0.807940 0.009378 0.500000 Na\n0.733020 0.243638 0.044061 H\n0.733020 0.243638 0.955939 H\n0.233020 0.756362 0.455939 H\n0.233020 0.756362 0.544061 H\n0.845338 0.758624 0.043126 H\n0.845338 0.758624 0.956874 H\n0.345338 0.241376 0.456874 H\n0.345338 0.241376 0.543126 H\n0.764240 0.030596 0.321631 H\n0.764240 0.030596 0.678369 H\n0.264240 0.969404 0.178369 H\n0.264240 0.969404 0.821631 H\n0.878743 0.148169 0.237902 H\n0.878743 0.148169 0.762098 H\n0.378743 0.851831 0.262098 H\n0.378743 0.851831 0.737902 H\n0.288323 0.477424 0.335789 H\n0.288323 0.477424 0.664211 H\n0.788323 0.522576 0.164211 H\n0.788323 0.522576 0.835789 H\n0.193346 0.382786 0.245980 H\n0.193346 0.382786 0.754020 H\n0.693346 0.617214 0.254020 H\n0.693346 0.617214 0.745980 H\n0.020274 0.255306 0.340162 C\n0.020274 0.255306 0.659838 C\n0.520274 0.744694 0.159838 C\n0.520274 0.744694 0.840162 C\n0.866756 0.141162 0.296091 N\n0.866756 0.141162 0.703909 N\n0.366756 0.858838 0.203909 N\n0.366756 0.858838 0.796091 N\n0.178077 0.383477 0.304090 N\n0.178077 0.383477 0.695910 N\n0.678077 0.616523 0.195910 N\n0.678077 0.616523 0.804090 N\n0.067230 0.257325 0.119414 Cl\n0.067230 0.257325 0.880586 Cl\n0.567230 0.742675 0.380586 Cl\n0.567230 0.742675 0.619414 Cl\n0.615166 0.249480 0.000000 O\n0.115166 0.750520 0.500000 O\n0.966875 0.756485 0.000000 O\n0.466875 0.243515 0.500000 O\n0.015090 0.243717 0.412868 O\n0.015090 0.243717 0.587132 O\n0.515090 0.756283 0.087132 O\n0.515090 0.756283 0.912868 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.4783710070519867,
"density_atomic": 0.08478181252072489,
"volume": 613.3390930665538,
"volume_molar": 7.103104523187552,
"formula_full": "Na4 H24 C4 N8 Cl4 O8",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -292.07571227999995,
"energy_per_atom": -5.61684062076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.23571228,
"band_gap": 4.8889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.576000Z",
"spacegroup": 31
},
{
"id": "mp-977569",
"created_at": "2022-09-04T14:42:10.742011Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n2.566393 9.320962 0.000000\n-2.566393 9.320962 0.000000\n0.000000 2.180076 6.059433\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.305926 0.690140 0.739886 Na\n0.309860 0.694074 0.260114 Na\n0.789325 0.124263 0.540662 H\n0.701028 0.210982 0.050918 H\n0.641694 0.025746 0.901114 H\n0.082121 0.556953 0.450890 H\n0.636857 0.891082 0.343578 H\n0.967188 0.543649 0.107029 H\n0.456351 0.032812 0.892971 H\n0.108918 0.363143 0.656422 H\n0.443047 0.917879 0.549110 H\n0.974254 0.358306 0.098886 H\n0.789018 0.298972 0.949082 H\n0.875737 0.210675 0.459338 H\n0.365173 0.310222 0.666729 C\n0.689778 0.634827 0.333271 C\n0.493125 0.111380 0.835895 N\n0.162025 0.425841 0.591797 N\n0.574159 0.837975 0.408203 N\n0.888620 0.506875 0.164105 N\n0.960797 0.803116 0.113220 Cl\n0.196884 0.039203 0.886780 Cl\n0.624680 0.375320 0.000000 O\n0.957594 0.042406 0.500000 O\n0.431501 0.388557 0.582239 O\n0.611443 0.568499 0.417761 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.5638972102080384,
"density_atomic": 0.08968658032731569,
"volume": 289.89844305705145,
"volume_molar": 6.71465088536311,
"formula_full": "Na2 H12 C2 N4 Cl2 O4",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -145.99299030999998,
"energy_per_atom": -5.615115011923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.57299031,
"band_gap": 5.0096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.016000Z",
"spacegroup": 5
},
{
"id": "mp-720100",
"created_at": "2022-09-04T14:45:25.596967Z",
"structure_string": "Na2 H36 C18 I2 N6 O6\n1.0\n9.079587 0.000000 0.000000\n0.394313 11.634785 0.000000\n0.480452 5.713860 10.355227\nNa H C I N O\n2 36 18 2 6 6\ndirect\n0.059320 0.009570 0.015485 Na\n0.451900 0.010045 0.017617 Na\n0.753377 0.744687 0.877644 H\n0.751018 0.382152 0.757146 H\n0.178021 0.539272 0.616305 H\n0.784963 0.902635 0.374844 H\n0.244533 0.231692 0.628103 H\n0.151513 0.745956 0.404640 H\n0.347742 0.742749 0.402349 H\n0.382368 0.517707 0.603494 H\n0.006862 0.499031 0.541073 H\n0.252251 0.810333 0.253691 H\n0.849103 0.126146 0.396756 H\n0.651250 0.182358 0.382252 H\n0.648938 0.142641 0.602353 H\n0.853239 0.142902 0.597074 H\n0.747625 0.749385 0.188519 H\n0.537825 0.639473 0.229846 H\n0.961371 0.633711 0.228112 H\n0.631740 0.595933 0.265720 H\n0.871719 0.596516 0.261205 H\n0.248423 0.034378 0.444710 H\n0.347163 0.880308 0.519020 H\n0.150316 0.882404 0.523119 H\n0.896252 0.378657 0.285212 H\n0.602056 0.388582 0.286074 H\n0.251795 0.628483 0.126887 H\n0.874984 0.379234 0.347031 H\n0.623272 0.385329 0.348030 H\n0.350821 0.582924 0.879726 H\n0.152938 0.586020 0.881807 H\n0.249716 0.129195 0.237525 H\n0.917124 0.288495 0.111335 H\n0.679856 0.297243 0.135961 H\n0.249008 0.517288 0.030860 H\n0.543192 0.193225 0.132131 H\n0.988663 0.254508 0.138340 H\n0.720243 0.199863 0.059200 H\n0.750230 0.764176 0.960544 C\n0.250735 0.593634 0.928686 C\n0.247705 0.835033 0.807893 C\n0.280406 0.389188 0.805515 C\n0.248745 0.931490 0.464931 C\n0.751474 0.278884 0.775542 C\n0.243528 0.222704 0.726038 C\n0.277605 0.480562 0.656756 C\n0.752920 0.977406 0.276453 C\n0.250443 0.799111 0.351074 C\n0.746642 0.346044 0.534577 C\n0.749868 0.191900 0.598898 C\n0.746585 0.647215 0.205458 C\n0.738549 0.127276 0.363755 C\n0.248741 0.728055 0.040609 C\n0.751736 0.530685 0.080089 C\n0.250273 0.037971 0.230422 C\n0.661585 0.202707 0.141192 C\n0.758614 0.655049 0.669048 I\n0.251488 0.350177 0.340236 I\n0.248978 0.726259 0.919914 N\n0.259511 0.340917 0.726589 N\n0.249841 0.928149 0.343402 N\n0.747276 0.272529 0.660511 N\n0.751771 0.642347 0.083508 N\n0.718021 0.097342 0.264250 N\n0.743057 0.871337 0.955094 O\n0.755587 0.178850 0.880452 O\n0.231257 0.119219 0.828490 O\n0.745202 0.951630 0.185709 O\n0.245192 0.829999 0.047301 O\n0.251335 0.040824 0.121764 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-Na-O",
"density": 1.1116194523997567,
"density_atomic": 0.06399027251115506,
"volume": 1093.9162665356253,
"volume_molar": 9.411025338187446,
"formula_full": "Na2 H36 C18 I2 N6 O6",
"formula_reduced": "NaH18C9I(NO)3",
"formula_anonymous": "ABC3D3E9F18",
"energy": -373.68188464,
"energy_per_atom": -5.338312637714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.63588464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.136000Z",
"spacegroup": 1
},
{
"id": "mp-1190848",
"created_at": "2022-09-04T14:39:37.163935Z",
"structure_string": "Na2 H8 C4 I2 N4 O4\n1.0\n10.434345 0.000000 0.000000\n0.000000 4.877055 0.000000\n-0.763708 0.000000 7.586064\nNa H C I N O\n2 8 4 2 4 4\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.338371 0.369568 0.178410 H\n0.661629 0.869568 0.321590 H\n0.661629 0.630432 0.821590 H\n0.338371 0.130432 0.678410 H\n0.351251 0.094076 0.284648 H\n0.648749 0.594076 0.215352 H\n0.648749 0.905924 0.715352 H\n0.351251 0.405924 0.784648 H\n0.192540 0.711758 0.475720 C\n0.807460 0.211758 0.024280 C\n0.807460 0.288242 0.524280 C\n0.192540 0.788242 0.975720 C\n0.000000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.294443 0.810258 0.463975 N\n0.705557 0.310258 0.036025 N\n0.705557 0.189742 0.536025 N\n0.294443 0.689742 0.963975 N\n0.401369 0.239069 0.233371 O\n0.598631 0.739069 0.266629 O\n0.598631 0.760931 0.766629 O\n0.401369 0.260931 0.733371 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-Na-O",
"density": 2.047118458894222,
"density_atomic": 0.062168715463045726,
"volume": 386.0462584958195,
"volume_molar": 9.686770452221547,
"formula_full": "Na2 H8 C4 I2 N4 O4",
"formula_reduced": "NaH4C2I(NO)2",
"formula_anonymous": "ABC2D2E2F4",
"energy": -138.18936968,
"energy_per_atom": -5.757890403333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.23936968,
"band_gap": 4.5176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.029000Z",
"spacegroup": 14
},
{
"id": "mp-1202992",
"created_at": "2022-09-04T14:40:25.091489Z",
"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.631676 0.000000 0.000000\n2.165078 8.862596 0.000000\n2.693789 2.669233 9.442346\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.345836 0.176242 0.883176 H\n0.654164 0.823758 0.116824 H\n0.258644 0.065372 0.790882 H\n0.741356 0.934628 0.209118 H\n0.555119 0.002410 0.847226 H\n0.444881 0.997590 0.152774 H\n0.706053 0.488417 0.143081 H\n0.293947 0.511583 0.856919 H\n0.663436 0.307750 0.125244 H\n0.336564 0.692250 0.874756 H\n0.573329 0.343311 0.297845 H\n0.426671 0.656689 0.702155 H\n0.000000 0.000000 0.500000 Au\n0.414946 0.102768 0.809593 C\n0.585054 0.897232 0.190407 C\n0.704463 0.363422 0.195436 C\n0.295537 0.636578 0.804564 C\n0.010210 0.280680 0.223398 S\n0.989790 0.719320 0.776602 S\n0.554978 0.221738 0.645695 S\n0.445022 0.778262 0.354305 S\n0.000629 0.101283 0.290454 O\n0.999371 0.898717 0.709546 O\n0.642154 0.112006 0.545536 O\n0.357846 0.887994 0.454464 O\n0.764203 0.274272 0.664893 O\n0.235797 0.725728 0.335107 O\n0.180060 0.292544 0.086667 O\n0.819940 0.707456 0.913333 O\n0.062893 0.347573 0.322197 O\n0.937107 0.652427 0.677803 O\n0.358632 0.340420 0.588249 O\n0.641368 0.659580 0.411751 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Na",
"H",
"Au",
"C",
"S",
"O"
],
"chemical_system": "Au-C-H-Na-O-S",
"density": 2.1153053900980447,
"density_atomic": 0.07214402906962658,
"volume": 471.2794729995801,
"volume_molar": 8.34738624618262,
"formula_full": "Na1 H12 Au1 C4 S4 O12",
"formula_reduced": "NaH12AuC4(SO3)4",
"formula_anonymous": "ABC4D4E12F12",
"energy": -191.15072834,
"energy_per_atom": -5.622080245294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.90672834,
"band_gap": 2.2327,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.228000Z",
"spacegroup": 2
}
]
}