HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=17",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=15",
"results": [
{
"id": "mp-1201460",
"created_at": "2022-09-04T14:48:11.375667Z",
"structure_string": "Ba40 In24 F152\n1.0\n15.250207 0.000000 0.000000\n-0.000000 15.250207 0.000000\n0.000000 0.000000 15.796683\nBa In F\n40 24 152\ndirect\n0.271090 0.935316 0.250972 Ba\n0.728910 0.064684 0.750972 Ba\n0.935316 0.728910 0.500972 Ba\n0.064684 0.271090 0.000972 Ba\n0.730166 0.052781 0.247634 Ba\n0.269834 0.947219 0.747634 Ba\n0.052781 0.269834 0.497634 Ba\n0.947219 0.730166 0.997634 Ba\n0.076167 0.723648 0.253062 Ba\n0.923833 0.276352 0.753062 Ba\n0.723648 0.923833 0.503062 Ba\n0.276352 0.076167 0.003062 Ba\n0.916621 0.282877 0.238152 Ba\n0.083379 0.717123 0.738152 Ba\n0.282877 0.083379 0.488152 Ba\n0.717123 0.916621 0.988152 Ba\n0.789611 0.544396 0.265810 Ba\n0.210389 0.455604 0.765810 Ba\n0.544396 0.210389 0.515810 Ba\n0.455604 0.789611 0.015810 Ba\n0.218340 0.435171 0.261925 Ba\n0.781660 0.564829 0.761925 Ba\n0.435171 0.781660 0.511925 Ba\n0.564829 0.218340 0.011925 Ba\n0.602515 0.775775 0.261435 Ba\n0.397485 0.224225 0.761435 Ba\n0.775775 0.397485 0.511435 Ba\n0.224225 0.602515 0.011435 Ba\n0.414149 0.217767 0.264480 Ba\n0.585851 0.782233 0.764480 Ba\n0.217767 0.585851 0.514480 Ba\n0.782233 0.414149 0.014480 Ba\n0.009764 0.973818 0.387716 Ba\n0.990236 0.026182 0.887716 Ba\n0.973818 0.990236 0.637716 Ba\n0.026182 0.009764 0.137716 Ba\n0.469420 0.513427 0.373511 Ba\n0.530580 0.486573 0.873511 Ba\n0.513427 0.530580 0.623511 Ba\n0.486573 0.469420 0.123511 Ba\n0.505060 0.978268 0.375406 In\n0.494940 0.021732 0.875406 In\n0.978268 0.494940 0.625406 In\n0.021732 0.505060 0.125406 In\n0.012096 0.505775 0.388936 In\n0.987904 0.494225 0.888936 In\n0.505775 0.987904 0.638936 In\n0.494225 0.012096 0.138936 In\n0.372316 0.687791 0.239983 In\n0.627684 0.312209 0.739983 In\n0.687791 0.627684 0.489983 In\n0.312209 0.372316 0.989983 In\n0.651521 0.330495 0.266023 In\n0.348479 0.669505 0.766023 In\n0.330495 0.348479 0.516023 In\n0.669505 0.651521 0.016023 In\n0.841238 0.836634 0.240662 In\n0.158762 0.163366 0.740662 In\n0.836634 0.158762 0.490662 In\n0.163366 0.841238 0.990662 In\n0.148523 0.174032 0.273592 In\n0.851477 0.825968 0.773592 In\n0.174032 0.851477 0.523592 In\n0.825968 0.148523 0.023592 In\n0.096792 0.902078 0.253219 F\n0.903208 0.097922 0.753219 F\n0.902078 0.903208 0.503219 F\n0.097922 0.096792 0.003219 F\n0.402832 0.399035 0.259745 F\n0.597168 0.600965 0.759745 F\n0.399035 0.597168 0.509745 F\n0.600965 0.402832 0.009745 F\n0.573445 0.858228 0.411420 F\n0.426555 0.141772 0.911420 F\n0.858228 0.426555 0.661420 F\n0.141772 0.573445 0.161420 F\n0.409510 0.126557 0.111865 F\n0.590490 0.873443 0.611865 F\n0.126557 0.590490 0.361865 F\n0.873443 0.409510 0.861865 F\n0.246655 0.266540 0.239718 F\n0.753345 0.733460 0.739718 F\n0.266540 0.753345 0.489718 F\n0.733460 0.246655 0.989718 F\n0.894130 0.965362 0.252637 F\n0.105870 0.034638 0.752637 F\n0.965362 0.105870 0.502637 F\n0.034638 0.894130 0.002637 F\n0.560893 0.280597 0.354123 F\n0.439107 0.719403 0.854123 F\n0.280597 0.439107 0.604123 F\n0.719403 0.560893 0.104123 F\n0.930366 0.801172 0.335274 F\n0.069634 0.198828 0.835274 F\n0.801172 0.069634 0.585274 F\n0.198828 0.930366 0.085274 F\n0.745705 0.878888 0.330643 F\n0.254295 0.121112 0.830643 F\n0.878888 0.254295 0.580643 F\n0.121112 0.745705 0.080643 F\n0.254131 0.757447 0.251552 F\n0.745869 0.242553 0.751552 F\n0.757447 0.745869 0.501552 F\n0.242553 0.254131 0.001552 F\n0.080131 0.285214 0.322559 F\n0.919869 0.714786 0.822559 F\n0.285214 0.919869 0.572559 F\n0.714786 0.080131 0.072559 F\n0.751843 0.894298 0.155368 F\n0.248157 0.105702 0.655368 F\n0.894298 0.248157 0.405368 F\n0.105702 0.751843 0.905368 F\n0.573749 0.114403 0.182886 F\n0.426251 0.885597 0.682886 F\n0.114403 0.426251 0.432886 F\n0.885597 0.573749 0.932886 F\n0.439954 0.707691 0.356298 F\n0.560046 0.292309 0.856298 F\n0.707691 0.560046 0.606298 F\n0.292309 0.439954 0.106298 F\n0.773094 0.717707 0.236077 F\n0.226906 0.282293 0.736077 F\n0.717707 0.226906 0.486077 F\n0.282293 0.773094 0.986077 F\n0.490945 0.612128 0.225455 F\n0.509055 0.387872 0.725455 F\n0.612128 0.509055 0.475455 F\n0.387872 0.490945 0.975455 F\n0.435213 0.799895 0.194264 F\n0.564787 0.200105 0.694264 F\n0.799895 0.564787 0.444264 F\n0.200105 0.435213 0.944264 F\n0.026268 0.102602 0.280462 F\n0.973732 0.897398 0.780462 F\n0.102602 0.973732 0.530462 F\n0.897398 0.026268 0.030462 F\n0.744204 0.375561 0.176760 F\n0.255796 0.624439 0.676760 F\n0.375561 0.255796 0.426760 F\n0.624439 0.744204 0.926760 F\n0.595295 0.458974 0.258212 F\n0.404705 0.541026 0.758212 F\n0.458974 0.404705 0.508212 F\n0.541026 0.595295 0.008212 F\n0.042840 0.468776 0.259871 F\n0.957160 0.531224 0.759871 F\n0.468776 0.957160 0.509871 F\n0.531224 0.042840 0.009871 F\n0.624248 0.041192 0.404099 F\n0.375752 0.958808 0.904099 F\n0.041192 0.375752 0.654099 F\n0.958808 0.624248 0.154099 F\n0.185212 0.078017 0.180105 F\n0.814788 0.921983 0.680105 F\n0.078017 0.814788 0.430105 F\n0.921983 0.185212 0.930105 F\n0.651156 0.644034 0.361679 F\n0.348844 0.355966 0.861679 F\n0.644034 0.348844 0.611679 F\n0.355966 0.651156 0.111679 F\n0.558196 0.299330 0.172073 F\n0.441804 0.700670 0.672073 F\n0.299330 0.441804 0.422073 F\n0.700670 0.558196 0.922073 F\n0.066685 0.214456 0.161519 F\n0.933315 0.785544 0.661519 F\n0.214456 0.933315 0.411519 F\n0.785544 0.066685 0.911519 F\n0.945342 0.618224 0.346468 F\n0.054658 0.381776 0.846468 F\n0.618224 0.054658 0.596468 F\n0.381776 0.945342 0.096468 F\n0.133749 0.138278 0.409043 F\n0.866251 0.861722 0.909043 F\n0.138278 0.866251 0.659043 F\n0.861722 0.133749 0.159043 F\n0.318756 0.575552 0.293916 F\n0.681244 0.424448 0.793916 F\n0.575552 0.681244 0.543916 F\n0.424448 0.318756 0.043916 F\n0.941146 0.813522 0.152375 F\n0.058854 0.186478 0.652375 F\n0.813522 0.058854 0.402375 F\n0.186478 0.941146 0.902375 F\n0.396441 0.896373 0.367752 F\n0.603559 0.103627 0.867752 F\n0.896373 0.603559 0.617752 F\n0.103627 0.396441 0.117752 F\n0.573422 0.951002 0.257879 F\n0.426578 0.048998 0.757879 F\n0.951002 0.426578 0.507879 F\n0.048998 0.573422 0.007879 F\n0.451885 0.102135 0.406054 F\n0.548115 0.897865 0.906054 F\n0.102135 0.548115 0.656054 F\n0.897865 0.451885 0.156054 F\n0.027414 0.574547 0.507029 F\n0.972586 0.425453 0.007029 F\n0.574547 0.972586 0.757029 F\n0.425453 0.027414 0.257029 F\n0.736305 0.222581 0.272485 F\n0.263695 0.777419 0.772485 F\n0.222581 0.263695 0.522485 F\n0.777419 0.736305 0.022485 F\n0.272712 0.110686 0.318543 F\n0.727288 0.889314 0.818543 F\n0.110686 0.727288 0.568543 F\n0.889314 0.272712 0.068543 F\n0.728672 0.397582 0.354191 F\n0.271328 0.602418 0.854191 F\n0.397582 0.271328 0.604191 F\n0.602418 0.728672 0.104191 F\n0.902311 0.434061 0.348281 F\n0.097689 0.565939 0.848281 F\n0.434061 0.097689 0.598281 F\n0.565939 0.902311 0.098281 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"In",
"F"
],
"chemical_system": "Ba-F-In",
"density": 5.033606256787653,
"density_atomic": 0.0587944552458635,
"volume": 3673.8158232224923,
"volume_molar": 10.242701858222743,
"formula_full": "Ba40 In24 F152",
"formula_reduced": "Ba5In3F19",
"formula_anonymous": "A3B5C19",
"energy": -1210.54255547,
"energy_per_atom": -5.604363682731481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1140.31855547,
"band_gap": 4.7376000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.019000Z",
"spacegroup": 78
},
{
"id": "mp-1200270",
"created_at": "2022-09-04T14:42:23.954399Z",
"structure_string": "Co6 H120 C24 S6 O60\n1.0\n7.994923 4.615871 9.870334\n-7.994923 4.615871 9.870334\n-0.000000 -9.231742 9.870334\nCo H C S O\n6 120 24 6 60\ndirect\n0.422308 0.077698 0.750040 Co\n0.077698 0.750040 0.422308 Co\n0.750040 0.422308 0.077698 Co\n0.922308 0.250040 0.577698 Co\n0.250040 0.577698 0.922308 Co\n0.577698 0.922308 0.250040 Co\n0.589989 0.081943 0.818066 H\n0.081943 0.818066 0.589989 H\n0.818066 0.589989 0.081943 H\n0.089989 0.318066 0.581943 H\n0.318066 0.581943 0.089989 H\n0.581943 0.089989 0.318066 H\n0.409695 0.918177 0.181774 H\n0.918177 0.181774 0.409695 H\n0.181774 0.409695 0.918177 H\n0.909695 0.681774 0.418177 H\n0.681774 0.418177 0.909695 H\n0.418177 0.909695 0.681774 H\n0.582986 0.136541 0.577326 H\n0.136541 0.577326 0.582986 H\n0.577326 0.582986 0.136541 H\n0.082986 0.077326 0.636541 H\n0.077326 0.636541 0.082986 H\n0.636541 0.082986 0.077326 H\n0.417002 0.863464 0.422709 H\n0.863464 0.422709 0.417002 H\n0.422709 0.417002 0.863464 H\n0.917002 0.922709 0.363464 H\n0.922709 0.363464 0.917002 H\n0.363464 0.917002 0.922709 H\n0.586315 0.930558 0.958811 H\n0.930558 0.958811 0.586315 H\n0.958811 0.586315 0.930558 H\n0.086315 0.458811 0.430558 H\n0.458811 0.430558 0.086315 H\n0.430558 0.086315 0.458811 H\n0.413540 0.069618 0.041053 H\n0.069618 0.041053 0.413540 H\n0.041053 0.413540 0.069618 H\n0.913540 0.541053 0.569618 H\n0.541053 0.569618 0.913540 H\n0.569618 0.913540 0.541053 H\n0.686399 0.898957 0.843195 H\n0.898957 0.843195 0.686399 H\n0.843195 0.686399 0.898957 H\n0.186398 0.343195 0.398957 H\n0.343195 0.398957 0.186398 H\n0.398957 0.186398 0.343195 H\n0.313444 0.101224 0.156686 H\n0.101224 0.156686 0.313444 H\n0.156686 0.313444 0.101224 H\n0.813444 0.656686 0.601224 H\n0.656686 0.601224 0.813444 H\n0.601224 0.813444 0.656686 H\n0.559072 0.867849 0.874236 H\n0.867849 0.874236 0.559072 H\n0.874236 0.559072 0.867849 H\n0.059072 0.374236 0.367849 H\n0.374236 0.367849 0.059072 H\n0.367849 0.059072 0.374236 H\n0.440855 0.132139 0.125740 H\n0.132139 0.125740 0.440855 H\n0.125740 0.440855 0.132139 H\n0.940855 0.625740 0.632139 H\n0.625740 0.632139 0.940855 H\n0.632139 0.940855 0.625740 H\n0.392091 0.302971 0.609346 H\n0.302971 0.609346 0.392091 H\n0.609346 0.392091 0.302971 H\n0.892091 0.109346 0.802971 H\n0.109346 0.802971 0.892091 H\n0.802971 0.892091 0.109346 H\n0.607910 0.697040 0.390654 H\n0.697040 0.390654 0.607910 H\n0.390654 0.607910 0.697040 H\n0.107910 0.890654 0.197040 H\n0.890654 0.197040 0.107910 H\n0.197040 0.107910 0.890654 H\n0.470207 0.276953 0.482784 H\n0.276953 0.482784 0.470207 H\n0.482784 0.470207 0.276953 H\n0.970207 0.982784 0.776953 H\n0.982784 0.776953 0.970207 H\n0.776953 0.970207 0.982784 H\n0.529795 0.723047 0.517208 H\n0.723047 0.517208 0.529795 H\n0.517208 0.529795 0.723047 H\n0.029795 0.017208 0.223047 H\n0.017208 0.223047 0.029795 H\n0.223047 0.029795 0.017208 H\n0.525624 0.321542 0.562446 H\n0.321542 0.562446 0.525624 H\n0.562446 0.525624 0.321542 H\n0.025624 0.062446 0.821542 H\n0.062446 0.821542 0.025624 H\n0.821542 0.025624 0.062446 H\n0.474370 0.678460 0.437544 H\n0.678460 0.437544 0.474370 H\n0.437544 0.474370 0.678460 H\n0.974370 0.937544 0.178460 H\n0.937544 0.178460 0.974370 H\n0.178460 0.974370 0.937544 H\n0.415388 0.236939 0.839413 H\n0.236939 0.839413 0.415388 H\n0.839413 0.415388 0.236939 H\n0.915388 0.339413 0.736939 H\n0.339413 0.736939 0.915388 H\n0.736939 0.915388 0.339413 H\n0.584485 0.763385 0.160773 H\n0.763385 0.160773 0.584485 H\n0.160773 0.584485 0.763385 H\n0.084485 0.660773 0.263385 H\n0.660773 0.263385 0.084485 H\n0.263385 0.084485 0.660773 H\n0.296967 0.258086 0.821015 H\n0.258086 0.821015 0.296967 H\n0.821015 0.296967 0.258086 H\n0.796967 0.321015 0.758086 H\n0.321015 0.758086 0.796967 H\n0.758086 0.796967 0.321015 H\n0.702932 0.742209 0.179212 H\n0.742209 0.179212 0.702932 H\n0.179212 0.702932 0.742209 H\n0.202932 0.679212 0.242209 H\n0.679212 0.242209 0.202932 H\n0.242209 0.202932 0.679212 H\n0.600346 0.925698 0.875830 C\n0.925698 0.875830 0.600346 C\n0.875830 0.600346 0.925698 C\n0.100346 0.375830 0.425698 C\n0.375830 0.425698 0.100346 C\n0.425698 0.100346 0.375830 C\n0.399497 0.074389 0.124078 C\n0.074389 0.124078 0.399497 C\n0.124078 0.399497 0.074389 C\n0.899497 0.624078 0.574389 C\n0.624078 0.574389 0.899497 C\n0.574389 0.899497 0.624078 C\n0.472666 0.272747 0.564464 C\n0.272747 0.564464 0.472666 C\n0.564464 0.472666 0.272747 C\n0.972666 0.064464 0.772747 C\n0.064464 0.772747 0.972666 C\n0.772747 0.972666 0.064464 C\n0.527325 0.727254 0.435533 C\n0.727254 0.435533 0.527325 C\n0.435533 0.527325 0.727254 C\n0.027325 0.935533 0.227254 C\n0.935533 0.227254 0.027325 C\n0.227254 0.027325 0.935533 C\n0.109388 0.390612 0.749992 S\n0.390612 0.749992 0.109388 S\n0.749992 0.109388 0.390612 S\n0.609388 0.249992 0.890612 S\n0.249992 0.890612 0.609388 S\n0.890612 0.609388 0.249992 S\n0.559099 0.026788 0.811077 O\n0.026788 0.811077 0.559099 O\n0.811077 0.559099 0.026788 O\n0.059099 0.311077 0.526788 O\n0.311077 0.526788 0.059099 O\n0.526788 0.059099 0.311077 O\n0.440698 0.973242 0.188791 O\n0.973242 0.188791 0.440698 O\n0.188791 0.440698 0.973242 O\n0.940698 0.688791 0.473242 O\n0.688791 0.473242 0.940698 O\n0.473242 0.940698 0.688791 O\n0.509606 0.164585 0.617728 O\n0.164585 0.617728 0.509606 O\n0.617728 0.509606 0.164585 O\n0.009607 0.117728 0.664585 O\n0.117728 0.664585 0.009607 O\n0.664585 0.009607 0.117728 O\n0.490385 0.835418 0.382287 O\n0.835418 0.382287 0.490385 O\n0.382287 0.490385 0.835418 O\n0.990385 0.882287 0.335418 O\n0.882287 0.335418 0.990385 O\n0.335418 0.990385 0.882287 O\n0.168319 0.340735 0.837311 O\n0.340735 0.837311 0.168319 O\n0.837311 0.168319 0.340735 O\n0.668319 0.337311 0.840735 O\n0.337311 0.840735 0.668319 O\n0.840735 0.668319 0.337311 O\n0.831651 0.659219 0.162666 O\n0.659219 0.162666 0.831651 O\n0.162666 0.831651 0.659219 O\n0.331651 0.662666 0.159219 O\n0.662666 0.159219 0.331651 O\n0.159219 0.331651 0.662666 O\n0.115844 0.504769 0.708321 O\n0.504769 0.708321 0.115844 O\n0.708321 0.115844 0.504769 O\n0.615844 0.208321 0.004769 O\n0.208321 0.004769 0.615844 O\n0.004769 0.615844 0.208321 O\n0.884244 0.495228 0.291672 O\n0.495228 0.291672 0.884244 O\n0.291672 0.884244 0.495228 O\n0.384244 0.791672 0.995228 O\n0.791672 0.995228 0.384244 O\n0.995228 0.384244 0.791672 O\n0.367794 0.207855 0.818431 O\n0.207855 0.818431 0.367794 O\n0.818431 0.367794 0.207855 O\n0.867794 0.318431 0.707855 O\n0.318431 0.707855 0.867794 O\n0.707855 0.867794 0.318431 O\n0.632117 0.792454 0.181713 O\n0.792454 0.181713 0.632117 O\n0.181713 0.632117 0.792454 O\n0.132117 0.681713 0.292454 O\n0.681713 0.292454 0.132117 O\n0.292454 0.132117 0.681713 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Co-H-O-S",
"density": 1.4551365196762904,
"density_atomic": 0.09883316503169372,
"volume": 2185.5011921426712,
"volume_molar": 6.093238801032857,
"formula_full": "Co6 H120 C24 S6 O60",
"formula_reduced": "CoH20C4SO10",
"formula_anonymous": "ABC4D10E20",
"energy": -1188.19735372,
"energy_per_atom": -5.500913674629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.14935372,
"band_gap": 2.5478,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.305000Z",
"spacegroup": 167
},
{
"id": "mp-1204768",
"created_at": "2022-09-04T14:45:09.620491Z",
"structure_string": "Li8 B48 H132 N28\n1.0\n8.699660 0.000000 -1.331811\n0.000000 15.399191 0.000000\n0.041098 0.000000 16.565425\nLi B H N\n8 48 132 28\ndirect\n0.686707 0.999387 0.814514 Li\n0.186707 0.500613 0.314514 Li\n0.313293 0.000613 0.185486 Li\n0.813293 0.499387 0.685486 Li\n0.672933 0.648921 0.057337 Li\n0.172933 0.851079 0.557337 Li\n0.327067 0.351079 0.942663 Li\n0.827067 0.148921 0.442663 Li\n0.152823 0.743503 0.824567 B\n0.652823 0.756497 0.324567 B\n0.847177 0.256497 0.175433 B\n0.347177 0.243503 0.675433 B\n0.328967 0.685549 0.848358 B\n0.828967 0.814451 0.348358 B\n0.671033 0.314451 0.151642 B\n0.171033 0.185549 0.651642 B\n0.329620 0.800967 0.845164 B\n0.829620 0.699033 0.345164 B\n0.670380 0.199033 0.154836 B\n0.170380 0.300967 0.654836 B\n0.165677 0.839135 0.885775 B\n0.665677 0.660865 0.385775 B\n0.834323 0.160865 0.114225 B\n0.334323 0.339135 0.614225 B\n0.063408 0.746954 0.914147 B\n0.563408 0.753046 0.414147 B\n0.936592 0.253046 0.085853 B\n0.436592 0.246954 0.585853 B\n0.164239 0.652201 0.891035 B\n0.664239 0.847799 0.391035 B\n0.835761 0.347799 0.108965 B\n0.335761 0.152201 0.608965 B\n0.450543 0.745342 0.924237 B\n0.950543 0.754658 0.424237 B\n0.549457 0.254658 0.075763 B\n0.049457 0.245342 0.575763 B\n0.349691 0.840068 0.947408 B\n0.849691 0.659932 0.447408 B\n0.650309 0.159932 0.052592 B\n0.150309 0.340068 0.552592 B\n0.184900 0.806605 0.989952 B\n0.684900 0.693395 0.489952 B\n0.815100 0.193395 0.010048 B\n0.315100 0.306605 0.510048 B\n0.184218 0.691117 0.993241 B\n0.684218 0.808883 0.493241 B\n0.815782 0.308883 0.006759 B\n0.315782 0.191117 0.506759 B\n0.348255 0.653331 0.952628 B\n0.848255 0.846669 0.452628 B\n0.651745 0.346669 0.047372 B\n0.151745 0.153331 0.547372 B\n0.360950 0.748847 0.013785 B\n0.860950 0.751153 0.513785 B\n0.639050 0.251153 0.986215 B\n0.139050 0.248847 0.486215 B\n0.879903 0.923008 0.935650 H\n0.379903 0.576992 0.435650 H\n0.120097 0.076992 0.064350 H\n0.620097 0.423008 0.564350 H\n0.700150 0.911490 0.949472 H\n0.200150 0.588510 0.449472 H\n0.299850 0.088510 0.050528 H\n0.799850 0.411490 0.550528 H\n0.790012 0.003359 0.974507 H\n0.290012 0.496641 0.474507 H\n0.209988 0.996641 0.025493 H\n0.709988 0.503359 0.525493 H\n0.702549 0.884777 0.685900 H\n0.202549 0.615223 0.185900 H\n0.297451 0.115223 0.314100 H\n0.797451 0.384777 0.814100 H\n0.635389 0.841581 0.763622 H\n0.135389 0.658419 0.263622 H\n0.364611 0.158419 0.236378 H\n0.864611 0.341581 0.736378 H\n0.820124 0.857487 0.768440 H\n0.320124 0.642513 0.268440 H\n0.179876 0.142513 0.231560 H\n0.679876 0.357487 0.731560 H\n0.882308 0.113574 0.751830 H\n0.382308 0.386426 0.251830 H\n0.117692 0.886426 0.248170 H\n0.617692 0.613574 0.748170 H\n0.778209 0.158794 0.814336 H\n0.278209 0.341206 0.314336 H\n0.221791 0.841206 0.185664 H\n0.721791 0.658794 0.685664 H\n0.701672 0.138046 0.720306 H\n0.201672 0.361954 0.220306 H\n0.298328 0.861954 0.279694 H\n0.798328 0.638046 0.779694 H\n0.480081 0.091095 0.872376 H\n0.980081 0.408905 0.372376 H\n0.519919 0.908905 0.127624 H\n0.019919 0.591095 0.627624 H\n0.398872 0.996527 0.848766 H\n0.898872 0.503473 0.348766 H\n0.601128 0.003473 0.151234 H\n0.101128 0.496527 0.651234 H\n0.403874 0.071309 0.777677 H\n0.903874 0.428691 0.277677 H\n0.596126 0.928691 0.222323 H\n0.096126 0.571309 0.722323 H\n0.908380 0.757030 0.076048 H\n0.408380 0.742970 0.576048 H\n0.091620 0.242970 0.923952 H\n0.591620 0.257030 0.423952 H\n0.849046 0.743809 0.165397 H\n0.349046 0.756191 0.665397 H\n0.150954 0.256191 0.834603 H\n0.650954 0.243809 0.334603 H\n0.755821 0.808172 0.097176 H\n0.255821 0.691828 0.597176 H\n0.244179 0.191828 0.902824 H\n0.744179 0.308172 0.402824 H\n0.800058 0.510814 0.000692 H\n0.300058 0.989186 0.500692 H\n0.199942 0.489186 0.999308 H\n0.699942 0.010814 0.499308 H\n0.882662 0.597981 0.968543 H\n0.382662 0.902019 0.468543 H\n0.117338 0.402019 0.031457 H\n0.617338 0.097981 0.531457 H\n0.710925 0.568346 0.924911 H\n0.210925 0.931654 0.424911 H\n0.289075 0.431654 0.075089 H\n0.789075 0.068346 0.575089 H\n0.651850 0.511842 0.151000 H\n0.151850 0.988158 0.651000 H\n0.348150 0.488158 0.849000 H\n0.848150 0.011842 0.349000 H\n0.494602 0.569712 0.144231 H\n0.994602 0.930288 0.644231 H\n0.505398 0.430288 0.855769 H\n0.005398 0.069712 0.355769 H\n0.646259 0.599347 0.207996 H\n0.146259 0.900653 0.707996 H\n0.353741 0.400653 0.792004 H\n0.853741 0.099347 0.292004 H\n0.132152 0.651917 0.046016 H\n0.632152 0.848083 0.546016 H\n0.867848 0.348083 0.953984 H\n0.367848 0.151917 0.453984 H\n0.413535 0.587263 0.976443 H\n0.913535 0.912737 0.476443 H\n0.586465 0.412737 0.023557 H\n0.086465 0.087263 0.523557 H\n0.078675 0.741848 0.757400 H\n0.578675 0.758152 0.257400 H\n0.921325 0.258152 0.242600 H\n0.421325 0.241848 0.742600 H\n0.379980 0.642367 0.797784 H\n0.879980 0.857633 0.297784 H\n0.620020 0.357633 0.202216 H\n0.120020 0.142367 0.702216 H\n0.381293 0.840102 0.792347 H\n0.881293 0.659898 0.292347 H\n0.618707 0.159898 0.207653 H\n0.118707 0.340102 0.707653 H\n0.101047 0.905424 0.861959 H\n0.601047 0.594576 0.361959 H\n0.898953 0.094576 0.138041 H\n0.398953 0.405424 0.638041 H\n0.925731 0.747686 0.910487 H\n0.425731 0.752314 0.410487 H\n0.074269 0.252314 0.089513 H\n0.574269 0.247686 0.589513 H\n0.098158 0.585268 0.871178 H\n0.598158 0.914732 0.371178 H\n0.901842 0.414732 0.128822 H\n0.401842 0.085268 0.628822 H\n0.133122 0.849473 0.040222 H\n0.633122 0.650527 0.540222 H\n0.866878 0.150527 0.959778 H\n0.366878 0.349473 0.459778 H\n0.435094 0.750538 0.081062 H\n0.935094 0.749462 0.581062 H\n0.564906 0.249462 0.918938 H\n0.064906 0.250538 0.418938 H\n0.588321 0.744704 0.927912 H\n0.088321 0.755296 0.427912 H\n0.411679 0.255296 0.072088 H\n0.911679 0.244704 0.572088 H\n0.415881 0.906849 0.967614 H\n0.915881 0.593151 0.467614 H\n0.584119 0.093151 0.032386 H\n0.084119 0.406849 0.532386 H\n0.776948 0.954817 0.931839 N\n0.276948 0.545183 0.431839 N\n0.223052 0.045183 0.068161 N\n0.723052 0.454817 0.568161 N\n0.715009 0.884685 0.748214 N\n0.215009 0.615315 0.248214 N\n0.284991 0.115315 0.251786 N\n0.784991 0.384685 0.751786 N\n0.775204 0.113613 0.768724 N\n0.275204 0.386387 0.268724 N\n0.224796 0.886387 0.231276 N\n0.724796 0.613613 0.731276 N\n0.465635 0.043788 0.828472 N\n0.965635 0.456212 0.328472 N\n0.534365 0.956212 0.171528 N\n0.034365 0.543788 0.671528 N\n0.812611 0.750377 0.103982 N\n0.312611 0.749623 0.603982 N\n0.187389 0.249623 0.896018 N\n0.687389 0.250377 0.396018 N\n0.780090 0.572933 0.980006 N\n0.280090 0.927067 0.480006 N\n0.219910 0.427067 0.019994 N\n0.719910 0.072933 0.519994 N\n0.611636 0.574133 0.150943 N\n0.111636 0.925867 0.650943 N\n0.388364 0.425867 0.849057 N\n0.888364 0.074133 0.349057 N\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8225311491921048,
"density_atomic": 0.09729400208905281,
"volume": 2220.0751882145423,
"volume_molar": 6.18963207463494,
"formula_full": "Li8 B48 H132 N28",
"formula_reduced": "Li2B12H33N7",
"formula_anonymous": "A2B7C12D33",
"energy": -1105.54788319,
"energy_per_atom": -5.118277236990741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1095.43988319,
"band_gap": 4.5949,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.350000Z",
"spacegroup": 14
},
{
"id": "mp-1199731",
"created_at": "2022-09-04T14:44:10.194263Z",
"structure_string": "Ba32 P120 Au64\n1.0\n0.000000 -10.624650 0.000000\n-14.858560 0.000000 0.000000\n0.000000 0.000000 -29.451505\nBa P Au\n32 120 64\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.004795 0.000000 0.250000 Ba\n0.495205 0.500000 0.750000 Ba\n0.995205 -0.000000 0.750000 Ba\n0.504795 0.500000 0.250000 Ba\n0.990919 0.624196 0.312899 Ba\n0.509081 0.875804 0.812899 Ba\n0.509081 0.124196 0.687101 Ba\n0.990919 0.375804 0.187101 Ba\n0.009081 0.375804 0.687101 Ba\n0.490919 0.124196 0.187101 Ba\n0.490919 0.875804 0.312899 Ba\n0.009081 0.624196 0.812899 Ba\n0.007837 0.875507 0.439924 Ba\n0.492163 0.624493 0.939924 Ba\n0.492163 0.375507 0.560076 Ba\n0.007837 0.124493 0.060076 Ba\n0.992163 0.124493 0.560076 Ba\n0.507837 0.375507 0.060076 Ba\n0.507837 0.624493 0.439924 Ba\n0.992163 0.875507 0.939924 Ba\n0.255696 0.750366 0.123984 Ba\n0.244304 0.749634 0.623984 Ba\n0.244304 0.250366 0.876016 Ba\n0.255696 0.249634 0.376016 Ba\n0.744304 0.249634 0.876016 Ba\n0.755696 0.250366 0.376016 Ba\n0.755696 0.749634 0.123984 Ba\n0.744304 0.750366 0.623984 Ba\n0.188088 0.992876 0.339017 P\n0.311912 0.507124 0.839017 P\n0.311912 0.492876 0.660983 P\n0.188088 0.007124 0.160983 P\n0.811912 0.007124 0.660983 P\n0.688088 0.492876 0.160983 P\n0.688088 0.507124 0.339017 P\n0.811912 0.992876 0.839017 P\n0.308675 0.508991 0.157531 P\n0.191325 0.991009 0.657531 P\n0.191325 0.008991 0.842469 P\n0.308675 0.491009 0.342469 P\n0.691325 0.491009 0.842469 P\n0.808675 0.008991 0.342469 P\n0.808675 0.991009 0.157531 P\n0.691325 0.508991 0.657531 P\n0.198336 0.312429 0.503352 P\n0.301664 0.187571 0.003352 P\n0.301664 0.812429 0.496648 P\n0.198336 0.687571 0.996648 P\n0.801664 0.687571 0.496648 P\n0.698336 0.812429 0.996648 P\n0.698336 0.187571 0.503352 P\n0.801664 0.312429 0.003352 P\n0.690301 0.811762 0.500378 P\n0.809699 0.688238 0.000378 P\n0.809699 0.311762 0.499622 P\n0.690301 0.188238 0.999622 P\n0.309699 0.188238 0.499622 P\n0.190301 0.311762 0.999622 P\n0.190301 0.688238 0.500378 P\n0.309699 0.811762 0.000378 P\n0.177973 0.497292 0.403128 P\n0.322027 0.002708 0.903128 P\n0.322027 0.997292 0.596872 P\n0.177973 0.502708 0.096872 P\n0.822027 0.502708 0.596872 P\n0.677973 0.997292 0.096872 P\n0.677973 0.002708 0.403128 P\n0.822027 0.497292 0.903128 P\n0.257076 0.757266 0.375369 P\n0.242924 0.742734 0.875369 P\n0.242924 0.257266 0.624631 P\n0.257076 0.242734 0.124631 P\n0.742924 0.242734 0.624631 P\n0.757076 0.257266 0.124631 P\n0.757076 0.742734 0.375369 P\n0.742924 0.757266 0.875369 P\n0.696389 0.431600 0.470670 P\n0.803611 0.068400 0.970670 P\n0.803611 0.931600 0.529330 P\n0.696389 0.568400 0.029330 P\n0.303611 0.568400 0.529330 P\n0.196389 0.931600 0.029330 P\n0.196389 0.068400 0.470670 P\n0.303611 0.431600 0.970670 P\n0.011334 0.406203 0.394096 P\n0.488666 0.093797 0.894096 P\n0.488666 0.906203 0.605904 P\n0.011334 0.593797 0.105904 P\n0.988666 0.593797 0.605904 P\n0.511334 0.906203 0.105904 P\n0.511334 0.093797 0.394096 P\n0.988666 0.406203 0.894096 P\n0.998045 0.788308 0.203567 P\n0.501955 0.711692 0.703567 P\n0.501955 0.288308 0.796433 P\n0.998045 0.211692 0.296433 P\n0.001955 0.211692 0.796433 P\n0.498045 0.288308 0.296433 P\n0.498045 0.711692 0.203567 P\n0.001955 0.788308 0.703567 P\n0.826167 0.817471 0.244486 P\n0.673833 0.682529 0.744486 P\n0.673833 0.317471 0.755514 P\n0.826167 0.182529 0.255514 P\n0.173833 0.182529 0.755514 P\n0.326167 0.317471 0.255514 P\n0.326167 0.682529 0.244486 P\n0.173833 0.817471 0.744486 P\n0.017686 0.879069 0.059398 P\n0.482314 0.620931 0.559398 P\n0.482314 0.379069 0.940602 P\n0.017686 0.120931 0.440602 P\n0.982314 0.120931 0.940602 P\n0.517686 0.379069 0.440602 P\n0.517686 0.620931 0.059398 P\n0.982314 0.879069 0.559398 P\n0.130578 0.851788 0.330043 P\n0.369422 0.648212 0.830043 P\n0.369422 0.351788 0.669957 P\n0.130578 0.148212 0.169957 P\n0.869422 0.148212 0.669957 P\n0.630578 0.351788 0.169957 P\n0.630578 0.648212 0.330043 P\n0.869422 0.851788 0.830043 P\n0.807035 0.451017 0.278269 P\n0.692965 0.048983 0.778269 P\n0.692965 0.951017 0.721731 P\n0.807035 0.548983 0.221731 P\n0.192965 0.548983 0.721731 P\n0.307035 0.951017 0.221731 P\n0.307035 0.048983 0.278269 P\n0.192965 0.451017 0.778269 P\n0.372224 0.838158 0.423812 P\n0.127776 0.661842 0.923812 P\n0.127776 0.338158 0.576188 P\n0.372224 0.161842 0.076188 P\n0.627776 0.161842 0.576188 P\n0.872224 0.338158 0.076188 P\n0.872224 0.661842 0.423812 P\n0.627776 0.838158 0.923812 P\n0.710117 0.933255 0.216096 P\n0.789883 0.566745 0.716096 P\n0.789883 0.433255 0.783904 P\n0.710117 0.066745 0.283904 P\n0.289883 0.066745 0.783904 P\n0.210117 0.433255 0.283904 P\n0.210117 0.566745 0.216096 P\n0.289883 0.933255 0.716096 P\n0.189320 0.814259 0.250896 Au\n0.310680 0.685741 0.750896 Au\n0.310680 0.314259 0.749104 Au\n0.189320 0.185741 0.249104 Au\n0.810680 0.185741 0.749104 Au\n0.689320 0.314259 0.249104 Au\n0.689320 0.685741 0.250896 Au\n0.810680 0.814259 0.750896 Au\n0.318426 0.998727 0.406448 Au\n0.181574 0.501273 0.906448 Au\n0.181574 0.498727 0.593552 Au\n0.318426 0.001273 0.093552 Au\n0.681574 0.001273 0.593552 Au\n0.818426 0.498727 0.093552 Au\n0.818426 0.501273 0.406448 Au\n0.681574 0.998727 0.906448 Au\n0.001199 0.621100 0.189052 Au\n0.498801 0.878900 0.689052 Au\n0.498801 0.121100 0.810948 Au\n0.001199 0.378900 0.310948 Au\n0.998801 0.378900 0.810948 Au\n0.501199 0.121100 0.310948 Au\n0.501199 0.878900 0.189052 Au\n0.998801 0.621100 0.689052 Au\n0.316473 0.447713 0.468414 Au\n0.183527 0.052287 0.968414 Au\n0.183527 0.947713 0.531586 Au\n0.316473 0.552287 0.031586 Au\n0.683527 0.552287 0.531586 Au\n0.816473 0.947713 0.031586 Au\n0.816473 0.052287 0.468414 Au\n0.683527 0.447713 0.968414 Au\n0.006352 0.099609 0.357939 Au\n0.493648 0.400391 0.857939 Au\n0.493648 0.599609 0.642061 Au\n0.006352 0.900391 0.142061 Au\n0.993648 0.900391 0.642061 Au\n0.506352 0.599609 0.142061 Au\n0.506352 0.400391 0.357939 Au\n0.993648 0.099609 0.857939 Au\n0.010434 0.283869 0.453269 Au\n0.489566 0.216131 0.953269 Au\n0.489566 0.783869 0.546731 Au\n0.010434 0.716131 0.046731 Au\n0.989566 0.716131 0.546731 Au\n0.510434 0.783869 0.046731 Au\n0.510434 0.216131 0.453269 Au\n0.989566 0.283869 0.953269 Au\n0.380198 0.348360 0.172719 Au\n0.119802 0.151640 0.672719 Au\n0.119802 0.848360 0.827281 Au\n0.380198 0.651640 0.327281 Au\n0.619802 0.651640 0.827281 Au\n0.880198 0.848360 0.327281 Au\n0.880198 0.151640 0.172719 Au\n0.619802 0.348360 0.672719 Au\n0.615354 0.840390 0.420430 Au\n0.884646 0.659610 0.920430 Au\n0.884646 0.340390 0.579570 Au\n0.615354 0.159610 0.079570 Au\n0.384646 0.159610 0.579570 Au\n0.115354 0.340390 0.079570 Au\n0.115354 0.659610 0.420430 Au\n0.384646 0.840390 0.920430 Au\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"P",
"Au"
],
"chemical_system": "Au-Ba-P",
"density": 7.399132470815554,
"density_atomic": 0.04645740034409376,
"volume": 4649.4207252270535,
"volume_molar": 12.962715768416018,
"formula_full": "Ba32 P120 Au64",
"formula_reduced": "Ba4P15Au8",
"formula_anonymous": "A4B8C15",
"energy": -1020.73124394,
"energy_per_atom": -4.725607610833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.73124394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.960000Z",
"spacegroup": 60
},
{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 H\n0.500316 0.717749 0.756420 H\n0.678427 0.944893 0.685286 H\n0.321573 0.055107 0.185286 H\n0.821573 0.944893 0.185286 H\n0.178427 0.055107 0.685286 H\n0.073722 0.926389 0.568361 H\n0.926278 0.073611 0.068361 H\n0.426278 0.926389 0.068361 H\n0.573722 0.073611 0.568361 H\n0.619928 0.461680 0.684413 H\n0.380072 0.538320 0.184413 H\n0.880072 0.461680 0.184413 H\n0.119928 0.538320 0.684413 H\n0.946561 0.620586 0.561192 H\n0.053439 0.379414 0.061192 H\n0.553439 0.620586 0.061192 H\n0.446561 0.379414 0.561192 H\n0.018768 0.800486 0.792009 H\n0.981232 0.199514 0.292009 H\n0.481232 0.800486 0.292009 H\n0.518768 0.199514 0.792009 H\n0.772973 0.851874 0.545974 H\n0.227027 0.148126 0.045974 H\n0.727027 0.851874 0.045974 H\n0.272973 0.148126 0.545974 H\n0.753425 0.718733 0.335429 H\n0.246575 0.281267 0.835429 H\n0.746575 0.718733 0.835429 H\n0.253425 0.281267 0.335429 H\n0.704183 0.386806 0.528665 H\n0.295817 0.613194 0.028665 H\n0.795817 0.386806 0.028665 H\n0.204183 0.613194 0.528665 H\n0.428566 0.046571 0.405065 H\n0.571434 0.953429 0.905065 H\n0.071434 0.046571 0.905065 H\n0.928566 0.953429 0.405065 H\n0.364433 0.525823 0.419209 H\n0.635567 0.474177 0.919209 H\n0.135567 0.525823 0.919209 H\n0.864433 0.474177 0.419209 H\n0.772278 0.199195 0.302603 H\n0.227722 0.800805 0.802603 H\n0.727722 0.199195 0.802603 H\n0.272278 0.800805 0.302603 H\n0.972779 0.204113 0.723343 C\n0.027221 0.795887 0.223343 C\n0.527221 0.204113 0.223343 C\n0.472779 0.795887 0.723343 C\n0.744455 0.869355 0.686682 C\n0.255545 0.130645 0.186682 C\n0.755545 0.869355 0.186682 C\n0.244455 0.130645 0.686682 C\n0.013179 0.016530 0.565032 C\n0.986821 0.983470 0.065032 C\n0.486821 0.016530 0.065032 C\n0.513179 0.983470 0.565032 C\n0.650791 0.342111 0.667267 C\n0.349209 0.657889 0.167267 C\n0.849209 0.342111 0.167267 C\n0.150791 0.657889 0.667267 C\n0.912559 0.543509 0.592805 C\n0.087441 0.456491 0.092805 C\n0.587441 0.543509 0.092805 C\n0.412559 0.456491 0.592805 C\n0.977398 0.682041 0.782228 C\n0.022602 0.317959 0.282228 C\n0.522602 0.682041 0.282228 C\n0.477398 0.317959 0.782228 C\n0.747970 0.981341 0.532258 C\n0.252030 0.018659 0.032258 C\n0.752030 0.981341 0.032258 C\n0.247970 0.018659 0.532258 C\n0.722672 0.795129 0.368069 C\n0.277328 0.204871 0.868069 C\n0.777328 0.795129 0.868069 C\n0.222672 0.204871 0.368069 C\n0.667299 0.463744 0.498268 C\n0.332701 0.536256 0.998268 C\n0.832701 0.463744 0.998268 C\n0.167299 0.536256 0.498268 C\n0.493188 0.126208 0.404298 C\n0.506812 0.873792 0.904298 C\n0.006812 0.126208 0.904298 C\n0.993188 0.873792 0.404298 C\n0.398082 0.653180 0.427720 C\n0.601918 0.346820 0.927720 C\n0.101918 0.653180 0.927720 C\n0.898082 0.346820 0.427720 C\n0.726599 0.313588 0.310284 C\n0.273401 0.686412 0.810284 C\n0.773401 0.313588 0.810284 C\n0.226599 0.686412 0.310284 C\n0.000161 0.048895 0.718721 O\n0.999839 0.951105 0.218721 O\n0.499839 0.048895 0.218721 O\n0.500161 0.951105 0.718721 O\n0.914349 0.281107 0.692632 O\n0.085651 0.718893 0.192632 O\n0.585651 0.281107 0.192632 O\n0.414349 0.718893 0.692632 O\n0.818727 0.948439 0.670604 O\n0.181273 0.051561 0.170604 O\n0.681273 0.948439 0.170604 O\n0.318727 0.051561 0.670604 O\n0.741678 0.715300 0.703609 O\n0.258322 0.284700 0.203609 O\n0.758322 0.715300 0.203609 O\n0.241678 0.284700 0.703609 O\n0.955831 0.013622 0.604098 O\n0.044169 0.986378 0.104098 O\n0.544169 0.013622 0.104098 O\n0.455831 0.986378 0.604098 O\n0.004772 0.110687 0.525328 O\n0.995228 0.889313 0.025328 O\n0.495228 0.110687 0.025328 O\n0.504772 0.889313 0.525328 O\n0.740115 0.343662 0.660869 O\n0.259885 0.656338 0.160869 O\n0.759885 0.343662 0.160869 O\n0.240115 0.656338 0.660869 O\n0.598050 0.216117 0.655625 O\n0.401950 0.783883 0.155625 O\n0.901950 0.216117 0.155625 O\n0.098050 0.783883 0.655625 O\n0.902578 0.620893 0.637127 O\n0.097422 0.379107 0.137127 O\n0.597422 0.620893 0.137127 O\n0.402578 0.379107 0.637127 O\n0.887209 0.391212 0.582630 O\n0.112791 0.608788 0.082630 O\n0.612791 0.391212 0.082630 O\n0.387209 0.608788 0.582630 O\n0.941814 0.677663 0.735957 O\n0.058186 0.322337 0.235957 O\n0.558186 0.677663 0.235957 O\n0.441814 0.322337 0.735957 O\n0.969301 0.563617 0.815664 O\n0.030699 0.436383 0.315664 O\n0.530699 0.563617 0.315664 O\n0.469301 0.436383 0.815664 O\n0.762479 0.112833 0.560179 O\n0.237521 0.887167 0.060179 O\n0.737521 0.112833 0.060179 O\n0.262479 0.887167 0.560179 O\n0.704122 0.983366 0.488290 O\n0.295878 0.016634 0.988290 O\n0.795878 0.983366 0.988290 O\n0.204122 0.016634 0.488290 O\n0.661783 0.716008 0.396672 O\n0.338217 0.283992 0.896672 O\n0.838217 0.716008 0.896672 O\n0.161783 0.283992 0.396672 O\n0.749250 0.949970 0.374252 O\n0.250750 0.050030 0.874252 O\n0.750750 0.949970 0.874252 O\n0.249250 0.050030 0.374252 O\n0.650763 0.383814 0.454786 O\n0.349237 0.616186 0.954786 O\n0.849237 0.383814 0.954786 O\n0.150763 0.616186 0.454786 O\n0.644863 0.618739 0.507980 O\n0.355137 0.381261 0.007980 O\n0.855137 0.618739 0.007980 O\n0.144863 0.381261 0.507980 O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-1198198",
"created_at": "2022-09-04T14:39:29.300631Z",
"structure_string": "Si16 Sn4 H140 C48 N8\n1.0\n12.746030 0.000000 0.000000\n5.742944 11.465545 0.000000\n4.290393 -0.428260 17.977148\nSi Sn H C N\n16 4 140 48 8\ndirect\n0.746908 0.594850 0.611445 Si\n0.253092 0.405150 0.388555 Si\n0.567317 0.506746 0.700001 Si\n0.432683 0.493254 0.299999 Si\n0.203358 0.953394 0.600266 Si\n0.796642 0.046606 0.399734 Si\n0.034690 0.914210 0.735728 Si\n0.965310 0.085790 0.264272 Si\n0.647026 0.681642 0.893787 Si\n0.352974 0.318358 0.106213 Si\n0.370459 0.812744 0.922992 Si\n0.629541 0.187256 0.077008 Si\n0.187676 0.209468 0.789296 Si\n0.812324 0.790532 0.210704 Si\n0.460706 0.058110 0.736608 Si\n0.539294 0.941890 0.263392 Si\n0.523671 0.768603 0.745205 Sn\n0.476329 0.231397 0.254795 Sn\n0.280898 0.924181 0.761868 Sn\n0.719102 0.075819 0.238132 Sn\n0.651739 0.779474 0.541359 H\n0.348261 0.220526 0.458641 H\n0.774612 0.666937 0.483255 H\n0.225388 0.333063 0.516745 H\n0.633039 0.663385 0.509230 H\n0.366961 0.336615 0.490770 H\n0.904709 0.574487 0.678416 H\n0.095291 0.425513 0.321584 H\n0.924720 0.633463 0.588737 H\n0.075280 0.366537 0.411263 H\n0.814841 0.724577 0.663367 H\n0.185159 0.275423 0.336633 H\n0.788155 0.405231 0.550990 H\n0.211845 0.594769 0.449010 H\n0.911146 0.439831 0.528987 H\n0.088854 0.560169 0.471013 H\n0.880090 0.378992 0.616132 H\n0.119910 0.621008 0.383868 H\n0.356508 0.628601 0.772341 H\n0.643492 0.371399 0.227659 H\n0.410209 0.478643 0.793174 H\n0.589791 0.521357 0.206826 H\n0.458592 0.566566 0.832904 H\n0.541408 0.433434 0.167096 H\n0.580464 0.473846 0.564768 H\n0.419536 0.526154 0.435232 H\n0.484089 0.423168 0.625048 H\n0.515911 0.576832 0.374952 H\n0.433041 0.574869 0.608877 H\n0.566959 0.425131 0.391123 H\n0.723378 0.355855 0.763631 H\n0.276622 0.644145 0.236369 H\n0.629055 0.303339 0.738179 H\n0.370945 0.696661 0.261821 H\n0.748344 0.311390 0.670055 H\n0.251656 0.688610 0.329945 H\n0.426345 0.885058 0.585714 H\n0.573655 0.114942 0.414286 H\n0.367439 0.982725 0.515814 H\n0.632561 0.017275 0.484186 H\n0.344569 0.038152 0.605968 H\n0.655431 0.961848 0.394032 H\n0.079500 0.166663 0.582453 H\n0.920500 0.833337 0.417547 H\n0.129823 0.082400 0.499032 H\n0.870177 0.917600 0.500968 H\n0.004395 0.085606 0.566523 H\n0.995605 0.914394 0.433477 H\n0.150303 0.801179 0.562051 H\n0.849697 0.198821 0.437949 H\n0.246288 0.835067 0.488632 H\n0.753712 0.164933 0.511368 H\n0.306416 0.742157 0.560335 H\n0.693584 0.257843 0.439665 H\n0.911811 0.089865 0.820576 H\n0.088189 0.910135 0.179424 H\n0.862192 0.979496 0.842068 H\n0.137808 0.020504 0.157932 H\n0.989991 0.966243 0.872200 H\n0.010009 0.033757 0.127800 H\n0.961590 0.915999 0.618219 H\n0.038410 0.084001 0.381781 H\n0.851982 0.936945 0.701358 H\n0.148018 0.063055 0.298642 H\n0.882880 0.054814 0.664801 H\n0.117120 0.945186 0.335199 H\n0.148290 0.716399 0.786893 H\n0.851710 0.283601 0.213107 H\n0.004337 0.738463 0.777713 H\n0.995663 0.261537 0.222287 H\n0.124175 0.703594 0.697916 H\n0.875825 0.296406 0.302084 H\n0.682389 0.859404 0.892247 H\n0.317611 0.140596 0.107753 H\n0.814818 0.728916 0.895883 H\n0.185182 0.271084 0.104117 H\n0.769063 0.772395 0.810199 H\n0.230937 0.227605 0.189801 H\n0.573321 0.615079 0.020259 H\n0.426679 0.384921 0.979741 H\n0.716626 0.610515 0.008482 H\n0.283374 0.389485 0.991518 H\n0.586514 0.745256 0.030006 H\n0.413486 0.254744 0.969994 H\n0.781748 0.529550 0.792960 H\n0.218252 0.470450 0.207040 H\n0.825019 0.489713 0.880083 H\n0.174981 0.510287 0.119917 H\n0.700267 0.475058 0.864127 H\n0.299733 0.524942 0.135873 H\n0.391107 0.688463 0.036782 H\n0.608893 0.311537 0.963218 H\n0.244419 0.747360 0.020108 H\n0.755581 0.252640 0.979892 H\n0.361867 0.624506 0.966689 H\n0.638133 0.375494 0.033311 H\n0.366004 0.006466 0.941582 H\n0.633996 0.993534 0.058418 H\n0.268324 0.975596 0.016412 H\n0.731676 0.024404 0.983588 H\n0.425466 0.907813 0.011419 H\n0.574534 0.092187 0.988581 H\n0.210738 0.803658 0.871288 H\n0.789262 0.196342 0.128712 H\n0.162569 0.944858 0.910453 H\n0.837431 0.055142 0.089547 H\n0.044811 0.202224 0.718194 H\n0.955189 0.797776 0.281806 H\n0.011704 0.347934 0.739996 H\n0.988296 0.652066 0.260004 H\n0.134020 0.268580 0.665912 H\n0.865980 0.731420 0.334088 H\n0.150771 0.152599 0.923186 H\n0.849229 0.847401 0.076814 H\n0.040292 0.292965 0.907028 H\n0.959708 0.707035 0.092972 H\n0.031600 0.167053 0.882248 H\n0.968400 0.832947 0.117752 H\n0.187398 0.402484 0.758459 H\n0.812602 0.597516 0.241541 H\n0.189035 0.372095 0.853365 H\n0.810965 0.627905 0.146635 H\n0.323779 0.311741 0.785134 H\n0.676221 0.688259 0.214866 H\n0.432260 0.248423 0.674121 H\n0.567740 0.751577 0.325879 H\n0.577345 0.134696 0.639758 H\n0.422655 0.865304 0.360242 H\n0.451259 0.144258 0.608955 H\n0.548741 0.855742 0.391045 H\n0.505076 0.040275 0.863948 H\n0.494924 0.959725 0.136052 H\n0.600474 0.085795 0.797330 H\n0.399526 0.914205 0.202670 H\n0.450955 0.187497 0.836048 H\n0.549045 0.812503 0.163952 H\n0.598699 0.896664 0.644080 H\n0.401301 0.103336 0.355920 H\n0.662396 0.890419 0.721668 H\n0.337604 0.109581 0.278332 H\n0.237983 0.872739 0.875410 C\n0.762017 0.127261 0.124590 C\n0.579573 0.904239 0.705023 C\n0.420427 0.095761 0.294977 C\n0.695794 0.685103 0.529270 C\n0.304206 0.314897 0.470730 C\n0.856975 0.636214 0.638923 C\n0.143025 0.363786 0.361077 C\n0.838033 0.439817 0.574546 C\n0.161967 0.560183 0.425454 C\n0.435995 0.550732 0.782330 C\n0.564005 0.449268 0.217670 C\n0.511531 0.494121 0.616710 C\n0.488469 0.505879 0.383290 C\n0.678839 0.355663 0.719431 C\n0.321161 0.644337 0.280569 C\n0.349288 0.965526 0.575712 C\n0.650712 0.034474 0.424288 C\n0.092701 0.084534 0.559303 C\n0.907299 0.915466 0.440697 C\n0.228335 0.820246 0.548860 C\n0.771665 0.179754 0.451140 C\n0.942648 0.995297 0.826320 C\n0.057352 0.004703 0.173680 C\n0.924417 0.960360 0.672955 C\n0.075583 0.039640 0.327045 C\n0.082961 0.753370 0.750975 C\n0.917039 0.246630 0.249025 C\n0.735861 0.769336 0.870409 C\n0.264139 0.230664 0.129591 C\n0.625816 0.663151 0.997918 C\n0.374184 0.336849 0.002082 C\n0.747558 0.530147 0.853271 C\n0.252442 0.469853 0.146729 C\n0.340581 0.707559 0.992849 C\n0.659419 0.292441 0.007151 C\n0.356869 0.937352 0.977858 C\n0.643131 0.062648 0.022142 C\n0.085054 0.260966 0.721910 C\n0.914946 0.739034 0.278090 C\n0.094488 0.203266 0.884019 C\n0.905512 0.796734 0.115981 C\n0.227913 0.333624 0.796835 C\n0.772087 0.666376 0.203165 C\n0.481285 0.155641 0.657596 C\n0.518715 0.844359 0.342404 C\n0.507446 0.096818 0.816256 C\n0.492554 0.903182 0.183744 C\n0.626754 0.609303 0.686555 N\n0.373246 0.390697 0.313445 N\n0.157831 0.945103 0.697468 N\n0.842169 0.054897 0.302532 N\n0.512385 0.746986 0.861424 N\n0.487615 0.253014 0.138576 N\n0.312153 0.073713 0.761144 N\n0.687847 0.926287 0.238856 N\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Si",
"Sn",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Sn",
"density": 1.1085626028024838,
"density_atomic": 0.08221732030445784,
"volume": 2627.183654248683,
"volume_molar": 7.324661929748491,
"formula_full": "Si16 Sn4 H140 C48 N8",
"formula_reduced": "Si4SnH35(C6N)2",
"formula_anonymous": "AB2C4D12E35",
"energy": -1137.79446649,
"energy_per_atom": -5.267566974490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.90646649,
"band_gap": 3.0196,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1267871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.736000Z",
"spacegroup": 2
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 Mg\n0.139417 0.128135 0.079201 Mg\n0.360583 0.128135 0.579201 Mg\n0.639417 0.371865 0.079201 Mg\n0.139417 0.628135 0.420799 Mg\n0.860583 0.871865 0.920799 Mg\n0.135253 0.128217 0.412094 Mg\n0.864747 0.371783 0.912094 Mg\n0.364747 0.628217 0.587906 Mg\n0.635253 0.871783 0.087906 Mg\n0.864747 0.871783 0.587906 Mg\n0.135253 0.628217 0.087906 Mg\n0.635253 0.371783 0.412094 Mg\n0.364747 0.128217 0.912094 Mg\n0.406673 0.869101 0.254358 Mg\n0.593327 0.630899 0.754358 Mg\n0.093327 0.369101 0.745642 Mg\n0.906673 0.130899 0.245642 Mg\n0.593327 0.130899 0.745642 Mg\n0.406673 0.369101 0.245642 Mg\n0.906673 0.630899 0.254358 Mg\n0.093327 0.869101 0.754358 Mg\n0.122561 0.875677 0.441759 B\n0.877439 0.624323 0.941759 B\n0.377439 0.375677 0.558241 B\n0.622561 0.124323 0.058241 B\n0.877439 0.124323 0.558241 B\n0.122561 0.375677 0.058241 B\n0.622561 0.624323 0.441759 B\n0.377439 0.875677 0.941759 B\n0.641984 0.115767 0.391542 B\n0.358016 0.384233 0.891542 B\n0.858016 0.615767 0.608458 B\n0.141984 0.884233 0.108458 B\n0.358016 0.884233 0.608458 B\n0.641984 0.615767 0.108458 B\n0.141984 0.384233 0.391542 B\n0.858016 0.115767 0.891542 B\n0.905938 0.883461 0.276285 B\n0.094062 0.616539 0.776285 B\n0.594062 0.383461 0.723715 B\n0.405938 0.116539 0.223715 B\n0.094062 0.116539 0.723715 B\n0.905938 0.383461 0.223715 B\n0.405938 0.616539 0.276285 B\n0.594062 0.883461 0.776285 B\n0.848482 0.880407 0.496226 B\n0.151518 0.619593 0.996226 B\n0.651518 0.380407 0.503774 B\n0.348482 0.119593 0.003774 B\n0.151518 0.119593 0.503774 B\n0.848482 0.380407 0.003774 B\n0.348482 0.619593 0.496226 B\n0.651518 0.880407 0.996226 B\n0.904140 0.123157 0.336581 B\n0.095860 0.376843 0.836581 B\n0.595860 0.623157 0.663419 B\n0.404140 0.876843 0.163419 B\n0.095860 0.876843 0.663419 B\n0.904140 0.623157 0.163419 B\n0.404140 0.376843 0.336581 B\n0.595860 0.123157 0.836581 B\n0.642872 0.877056 0.330400 B\n0.357128 0.622944 0.830400 B\n0.857128 0.377056 0.669600 B\n0.142872 0.122944 0.169600 B\n0.357128 0.122944 0.669600 B\n0.642872 0.377056 0.169600 B\n0.142872 0.622944 0.330400 B\n0.857128 0.877056 0.830400 B\n0.293635 0.801838 0.426990 O\n0.706365 0.698162 0.926990 O\n0.206365 0.301838 0.573010 O\n0.793635 0.198162 0.073010 O\n0.706365 0.198162 0.573010 O\n0.293635 0.301838 0.073010 O\n0.793635 0.698162 0.426990 O\n0.206365 0.801838 0.926990 O\n0.781620 0.195410 0.410726 O\n0.218380 0.304590 0.910726 O\n0.718380 0.695410 0.589274 O\n0.281620 0.804590 0.089274 O\n0.218380 0.804590 0.589274 O\n0.781620 0.695410 0.089274 O\n0.281620 0.304590 0.410726 O\n0.718380 0.195410 0.910726 O\n0.762105 0.804063 0.257706 O\n0.237895 0.695937 0.757706 O\n0.737895 0.304063 0.742294 O\n0.262105 0.195937 0.242294 O\n0.237895 0.195937 0.742294 O\n0.762105 0.304063 0.242294 O\n0.262105 0.695937 0.257706 O\n0.737895 0.804063 0.757706 O\n0.988111 0.950138 0.419855 O\n0.011889 0.549862 0.919855 O\n0.511889 0.450138 0.580145 O\n0.488111 0.049862 0.080145 O\n0.011889 0.049862 0.580145 O\n0.988111 0.450138 0.080145 O\n0.488111 0.549862 0.419855 O\n0.511889 0.950138 0.919855 O\n0.476983 0.044166 0.409183 O\n0.523017 0.455834 0.909183 O\n0.023017 0.544166 0.590817 O\n0.976983 0.955834 0.090817 O\n0.523017 0.955834 0.590817 O\n0.476983 0.544166 0.090817 O\n0.976983 0.455834 0.409183 O\n0.023017 0.044166 0.909183 O\n0.068068 0.954818 0.258013 O\n0.931932 0.545182 0.758013 O\n0.431932 0.454818 0.741987 O\n0.568068 0.045182 0.241987 O\n0.931932 0.045182 0.741987 O\n0.068068 0.454818 0.241987 O\n0.568068 0.545182 0.258013 O\n0.431932 0.954818 0.758013 O\n0.083756 0.872504 0.480301 O\n0.916244 0.627496 0.980301 O\n0.416244 0.372504 0.519699 O\n0.583756 0.127496 0.019699 O\n0.916244 0.127496 0.519699 O\n0.083756 0.372504 0.019699 O\n0.583756 0.627496 0.480301 O\n0.416244 0.872504 0.980301 O\n0.671724 0.107542 0.353236 O\n0.328276 0.392458 0.853236 O\n0.828276 0.607542 0.646764 O\n0.171724 0.892458 0.146764 O\n0.328276 0.892458 0.646764 O\n0.671724 0.607542 0.146764 O\n0.171724 0.392458 0.353236 O\n0.828276 0.107542 0.853236 O\n0.878863 0.890897 0.314753 O\n0.121137 0.609103 0.814753 O\n0.621137 0.390897 0.685247 O\n0.378863 0.109103 0.185247 O\n0.121137 0.109103 0.685247 O\n0.878863 0.390897 0.185247 O\n0.378863 0.609103 0.314753 O\n0.621137 0.890897 0.814753 O\n0.652572 0.917554 0.476798 O\n0.347428 0.582446 0.976798 O\n0.847428 0.417554 0.523202 O\n0.152572 0.082446 0.023202 O\n0.347428 0.082446 0.523202 O\n0.652572 0.417554 0.023202 O\n0.152572 0.582446 0.476798 O\n0.847428 0.917554 0.976798 O\n0.110182 0.095783 0.355296 O\n0.889818 0.404217 0.855296 O\n0.389818 0.595783 0.644704 O\n0.610182 0.904217 0.144704 O\n0.889818 0.904217 0.644704 O\n0.110182 0.595783 0.144704 O\n0.610182 0.404217 0.355296 O\n0.389818 0.095783 0.855296 O\n0.442166 0.909162 0.310853 O\n0.557834 0.590838 0.810853 O\n0.057834 0.409162 0.689147 O\n0.942166 0.090838 0.189147 O\n0.557834 0.090838 0.689147 O\n0.442166 0.409162 0.189147 O\n0.942166 0.590838 0.310853 O\n0.057834 0.909162 0.810853 O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.922763913584442,
"density_atomic": 0.09542756190734424,
"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
"energy_per_atom": -7.762259870046297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.20813193,
"band_gap": 5.3634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
},
{
"id": "mp-1202323",
"created_at": "2022-09-04T14:39:44.992316Z",
"structure_string": "Si16 H144 C52\n1.0\n13.229814 0.000000 0.000000\n0.000000 13.229814 0.000000\n0.000000 0.000000 13.229814\nSi H C\n16 144 52\ndirect\n0.911740 0.911740 0.911740 Si\n0.088260 0.411740 0.588260 Si\n0.411740 0.588260 0.088260 Si\n0.588260 0.088260 0.411740 Si\n0.997910 0.942131 0.131036 Si\n0.868964 0.497910 0.557869 Si\n0.442131 0.368964 0.002090 Si\n0.497910 0.557869 0.868964 Si\n0.368964 0.002090 0.442131 Si\n0.942131 0.131036 0.997910 Si\n0.002090 0.442131 0.368964 Si\n0.131036 0.997910 0.942131 Si\n0.557869 0.868964 0.497910 Si\n0.502090 0.057869 0.631036 Si\n0.631036 0.502090 0.057869 Si\n0.057869 0.631036 0.502090 Si\n0.927543 0.007211 0.747083 H\n0.252917 0.427543 0.492789 H\n0.507211 0.752917 0.072457 H\n0.427543 0.492789 0.252917 H\n0.752917 0.072457 0.507211 H\n0.007211 0.747083 0.927543 H\n0.072457 0.507211 0.752917 H\n0.747083 0.927543 0.007211 H\n0.492789 0.252917 0.427543 H\n0.572457 0.992789 0.247083 H\n0.247083 0.572457 0.992789 H\n0.992789 0.247083 0.572457 H\n0.884804 0.881134 0.729443 H\n0.270557 0.384804 0.618866 H\n0.381134 0.770557 0.115196 H\n0.384804 0.618866 0.270557 H\n0.770557 0.115196 0.381134 H\n0.881134 0.729443 0.884804 H\n0.115196 0.381134 0.770557 H\n0.729443 0.884804 0.881134 H\n0.618866 0.270557 0.384804 H\n0.615196 0.118866 0.229443 H\n0.229443 0.615196 0.118866 H\n0.118866 0.229443 0.615196 H\n0.014657 0.905144 0.750784 H\n0.249216 0.514657 0.594856 H\n0.405144 0.749216 0.985343 H\n0.514657 0.594856 0.249216 H\n0.749216 0.985343 0.405144 H\n0.905144 0.750784 0.014657 H\n0.985343 0.405144 0.749216 H\n0.750784 0.014657 0.905144 H\n0.594856 0.249216 0.514657 H\n0.485343 0.094856 0.250784 H\n0.250784 0.485343 0.094856 H\n0.094856 0.250784 0.485343 H\n0.165416 0.848176 0.127361 H\n0.872639 0.665416 0.651824 H\n0.348176 0.372639 0.834584 H\n0.665416 0.651824 0.872639 H\n0.372639 0.834584 0.348176 H\n0.848176 0.127361 0.165416 H\n0.834584 0.348176 0.372639 H\n0.127361 0.165416 0.848176 H\n0.651824 0.872639 0.665416 H\n0.334584 0.151824 0.627361 H\n0.627361 0.334584 0.151824 H\n0.151824 0.627361 0.334584 H\n0.063217 0.764653 0.102346 H\n0.897654 0.563217 0.735347 H\n0.264653 0.397654 0.936783 H\n0.563217 0.735347 0.897654 H\n0.397654 0.936783 0.264653 H\n0.764653 0.102346 0.063217 H\n0.936783 0.264653 0.397654 H\n0.102346 0.063217 0.764653 H\n0.735347 0.897654 0.563217 H\n0.436783 0.235347 0.602346 H\n0.602346 0.436783 0.235347 H\n0.235347 0.602346 0.436783 H\n0.085223 0.809113 0.227091 H\n0.772909 0.585223 0.690887 H\n0.309113 0.272909 0.914777 H\n0.585223 0.690887 0.772909 H\n0.272909 0.914777 0.309113 H\n0.809113 0.227091 0.085223 H\n0.914777 0.309113 0.272909 H\n0.227091 0.085223 0.809113 H\n0.690887 0.772909 0.585223 H\n0.414777 0.190887 0.727091 H\n0.727091 0.414777 0.190887 H\n0.190887 0.727091 0.414777 H\n0.115807 0.068368 0.212553 H\n0.787447 0.615807 0.431632 H\n0.568368 0.287447 0.884193 H\n0.615807 0.431632 0.787447 H\n0.287447 0.884193 0.568368 H\n0.068368 0.212553 0.115807 H\n0.884193 0.568368 0.287447 H\n0.212553 0.115807 0.068368 H\n0.431632 0.787447 0.615807 H\n0.384193 0.931632 0.712553 H\n0.712553 0.384193 0.931632 H\n0.931632 0.712553 0.384193 H\n0.045553 0.997404 0.302334 H\n0.697666 0.545553 0.502596 H\n0.497404 0.197666 0.954447 H\n0.545553 0.502596 0.697666 H\n0.197666 0.954447 0.497404 H\n0.997404 0.302334 0.045553 H\n0.954447 0.497404 0.197666 H\n0.302334 0.045553 0.997404 H\n0.502596 0.697666 0.545553 H\n0.454447 0.002596 0.802334 H\n0.802334 0.454447 0.002596 H\n0.002596 0.802334 0.454447 H\n0.988235 0.100580 0.239479 H\n0.760521 0.488235 0.399420 H\n0.600580 0.260521 0.011765 H\n0.488235 0.399420 0.760521 H\n0.260521 0.011765 0.600580 H\n0.100580 0.239479 0.988235 H\n0.011765 0.600580 0.260521 H\n0.239479 0.988235 0.100580 H\n0.399420 0.760521 0.488235 H\n0.511765 0.899420 0.739479 H\n0.739479 0.511765 0.899420 H\n0.899420 0.739479 0.511765 H\n0.810867 0.951556 0.174223 H\n0.825777 0.310867 0.548444 H\n0.451556 0.325777 0.189133 H\n0.310867 0.548444 0.825777 H\n0.325777 0.189133 0.451556 H\n0.951556 0.174223 0.810867 H\n0.189133 0.451556 0.325777 H\n0.174223 0.810867 0.951556 H\n0.548444 0.825777 0.310867 H\n0.689133 0.048444 0.674223 H\n0.674223 0.689133 0.048444 H\n0.048444 0.674223 0.689133 H\n0.879746 0.869197 0.254983 H\n0.745017 0.379746 0.630803 H\n0.369197 0.245017 0.120254 H\n0.379746 0.630803 0.745017 H\n0.245017 0.120254 0.369197 H\n0.869197 0.254983 0.879746 H\n0.120254 0.369197 0.245017 H\n0.254983 0.879746 0.869197 H\n0.630803 0.745017 0.379746 H\n0.620254 0.130803 0.754983 H\n0.754983 0.620254 0.130803 H\n0.130803 0.754983 0.620254 H\n0.844224 0.828414 0.132890 H\n0.867110 0.344224 0.671586 H\n0.328414 0.367110 0.155776 H\n0.344224 0.671586 0.867110 H\n0.367110 0.155776 0.328414 H\n0.828414 0.132890 0.844224 H\n0.155776 0.328414 0.367110 H\n0.132890 0.844224 0.828414 H\n0.671586 0.867110 0.344224 H\n0.655776 0.171586 0.632890 H\n0.632890 0.655776 0.171586 H\n0.171586 0.632890 0.655776 H\n0.995841 0.995841 0.995841 C\n0.004159 0.495841 0.504159 C\n0.495841 0.504159 0.004159 C\n0.504159 0.004159 0.495841 C\n0.938095 0.928830 0.771935 C\n0.228065 0.438095 0.571170 C\n0.428830 0.728065 0.061905 C\n0.438095 0.571170 0.228065 C\n0.728065 0.061905 0.428830 C\n0.928830 0.771935 0.938095 C\n0.061905 0.428830 0.728065 C\n0.771935 0.938095 0.928830 C\n0.571170 0.228065 0.438095 C\n0.561905 0.071170 0.271935 C\n0.271935 0.561905 0.071170 C\n0.071170 0.271935 0.561905 C\n0.086664 0.830733 0.146693 C\n0.853307 0.586664 0.669267 C\n0.330733 0.353307 0.913336 C\n0.586664 0.669267 0.853307 C\n0.353307 0.913336 0.330733 C\n0.830733 0.146693 0.086664 C\n0.913336 0.330733 0.353307 C\n0.146693 0.086664 0.830733 C\n0.669267 0.853307 0.586664 C\n0.413336 0.169267 0.646693 C\n0.646693 0.413336 0.169267 C\n0.169267 0.646693 0.413336 C\n0.040865 0.037294 0.229310 C\n0.770690 0.540865 0.462706 C\n0.537294 0.270690 0.959135 C\n0.540865 0.462706 0.770690 C\n0.270690 0.959135 0.537294 C\n0.037294 0.229310 0.040865 C\n0.959135 0.537294 0.270690 C\n0.229310 0.040865 0.037294 C\n0.462706 0.770690 0.540865 C\n0.459135 0.962706 0.729310 C\n0.729310 0.459135 0.962706 C\n0.962706 0.729310 0.459135 C\n0.870645 0.893919 0.175988 C\n0.824012 0.370645 0.606081 C\n0.393919 0.324012 0.129355 C\n0.370645 0.606081 0.824012 C\n0.324012 0.129355 0.393919 C\n0.893919 0.175988 0.870645 C\n0.129355 0.393919 0.324012 C\n0.175988 0.870645 0.893919 C\n0.606081 0.824012 0.370645 C\n0.629355 0.106081 0.675988 C\n0.675988 0.629355 0.106081 C\n0.106081 0.675988 0.629355 C\n",
"nsites": 212,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8742099155737055,
"density_atomic": 0.09155343550752953,
"volume": 2315.5876000149083,
"volume_molar": 6.5777332402831865,
"formula_full": "Si16 H144 C52",
"formula_reduced": "Si4H36C13",
"formula_anonymous": "A4B13C36",
"energy": -1098.82788768,
"energy_per_atom": -5.183150413584905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.82788768,
"band_gap": 5.0251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.348000Z",
"spacegroup": 198
},
{
"id": "mp-1204301",
"created_at": "2022-09-04T14:42:42.670917Z",
"structure_string": "Co8 H104 N48 O52\n1.0\n7.876540 0.000000 0.000000\n0.000000 24.046428 0.000000\n-7.781902 0.000000 11.299274\nCo H N O\n8 104 48 52\ndirect\n0.682873 0.395823 0.262771 Co\n0.682873 0.104177 0.762771 Co\n0.317127 0.604177 0.737229 Co\n0.317127 0.895823 0.237229 Co\n0.852645 0.404118 0.767536 Co\n0.852645 0.095882 0.267536 Co\n0.147355 0.595882 0.232464 Co\n0.147355 0.904118 0.732464 Co\n0.609481 0.291247 0.297920 H\n0.609481 0.208753 0.797920 H\n0.390519 0.708753 0.702080 H\n0.390519 0.791247 0.202080 H\n0.797468 0.292856 0.277529 H\n0.797468 0.207144 0.777529 H\n0.202532 0.707144 0.722471 H\n0.202532 0.792856 0.222471 H\n0.550875 0.295826 0.163845 H\n0.550875 0.204174 0.663845 H\n0.449125 0.704174 0.836155 H\n0.449125 0.795826 0.336155 H\n0.799646 0.378249 0.114504 H\n0.799646 0.121751 0.614504 H\n0.200354 0.621751 0.885496 H\n0.200354 0.878249 0.385496 H\n0.996108 0.371499 0.253005 H\n0.996108 0.128501 0.753005 H\n0.003892 0.628501 0.746995 H\n0.003892 0.871499 0.246995 H\n0.924176 0.434443 0.195084 H\n0.924176 0.065557 0.695084 H\n0.075824 0.565557 0.804916 H\n0.075824 0.934443 0.304916 H\n0.048886 0.427021 0.453258 H\n0.048886 0.072979 0.953258 H\n0.951114 0.572979 0.546742 H\n0.951114 0.927021 0.046742 H\n0.002323 0.362114 0.471441 H\n0.002323 0.137886 0.971441 H\n0.997677 0.637886 0.528559 H\n0.997677 0.862114 0.028559 H\n0.894536 0.413589 0.496823 H\n0.894536 0.086411 0.996823 H\n0.105464 0.586411 0.503177 H\n0.105464 0.913589 0.003177 H\n0.374070 0.434434 0.285529 H\n0.374070 0.065566 0.785529 H\n0.625930 0.565566 0.714471 H\n0.625930 0.934434 0.214471 H\n0.532024 0.395606 0.399202 H\n0.532024 0.104394 0.899202 H\n0.467976 0.604394 0.600798 H\n0.467976 0.895606 0.100798 H\n0.364744 0.366174 0.271952 H\n0.364744 0.133826 0.771952 H\n0.635256 0.633826 0.728048 H\n0.635256 0.866174 0.228048 H\n0.447388 0.422805 0.617934 H\n0.447388 0.077195 0.117934 H\n0.552612 0.577195 0.382066 H\n0.552612 0.922805 0.882066 H\n0.504767 0.435481 0.750573 H\n0.504767 0.064519 0.250573 H\n0.495233 0.564519 0.249427 H\n0.495233 0.935481 0.749427 H\n0.470124 0.370884 0.702456 H\n0.470124 0.129116 0.202456 H\n0.529876 0.629116 0.297544 H\n0.529876 0.870884 0.797544 H\n0.175831 0.371743 0.764599 H\n0.175831 0.128257 0.264599 H\n0.824169 0.628257 0.235401 H\n0.824169 0.871743 0.735401 H\n0.264392 0.395907 0.897363 H\n0.264392 0.104093 0.397363 H\n0.735608 0.604093 0.102637 H\n0.735608 0.895907 0.602637 H\n0.207031 0.439367 0.791297 H\n0.207031 0.060633 0.291297 H\n0.792969 0.560633 0.208703 H\n0.792969 0.939367 0.708703 H\n0.105882 0.411376 0.003359 H\n0.105882 0.088624 0.503359 H\n0.894118 0.588624 0.996641 H\n0.894118 0.911376 0.496641 H\n0.898466 0.374315 0.967394 H\n0.898466 0.125685 0.467394 H\n0.101534 0.625685 0.032606 H\n0.101534 0.874315 0.532606 H\n0.887077 0.442438 0.961677 H\n0.887077 0.057562 0.461677 H\n0.112923 0.557562 0.038323 H\n0.112923 0.942438 0.538323 H\n0.773312 0.302948 0.670824 H\n0.773312 0.197052 0.170824 H\n0.226688 0.697052 0.329176 H\n0.226688 0.802948 0.829176 H\n0.749424 0.302706 0.782688 H\n0.749424 0.197294 0.282688 H\n0.250576 0.697294 0.217312 H\n0.250576 0.802706 0.717312 H\n0.981805 0.297981 0.809002 H\n0.981805 0.202019 0.309002 H\n0.018195 0.702019 0.190998 H\n0.018195 0.797981 0.690998 H\n0.809565 0.283557 0.012532 H\n0.809565 0.216443 0.512532 H\n0.190435 0.716443 0.987468 H\n0.190435 0.783557 0.487468 H\n0.578140 0.301990 0.943806 H\n0.578140 0.198010 0.443806 H\n0.421860 0.698010 0.056194 H\n0.421860 0.801990 0.556194 H\n0.655694 0.308933 0.248832 N\n0.655694 0.191067 0.748832 N\n0.344306 0.691067 0.751168 N\n0.344306 0.808933 0.251168 N\n0.870220 0.396039 0.197063 N\n0.870220 0.103961 0.697063 N\n0.129780 0.603961 0.802937 N\n0.129780 0.896039 0.302937 N\n0.936984 0.400755 0.442368 N\n0.936984 0.099245 0.942368 N\n0.063016 0.599245 0.557632 N\n0.063016 0.900755 0.057632 N\n0.463157 0.399354 0.309915 N\n0.463157 0.100646 0.809915 N\n0.536843 0.600646 0.690085 N\n0.536843 0.899354 0.190085 N\n0.532376 0.408528 0.703162 N\n0.532376 0.091472 0.203162 N\n0.467624 0.591472 0.296838 N\n0.467624 0.908528 0.796838 N\n0.159730 0.403348 0.808982 N\n0.159730 0.096652 0.308982 N\n0.840270 0.596652 0.191018 N\n0.840270 0.903348 0.691018 N\n0.948749 0.408849 0.946351 N\n0.948749 0.091151 0.446351 N\n0.051251 0.591151 0.053649 N\n0.051251 0.908849 0.553649 N\n0.839392 0.316637 0.755846 N\n0.839392 0.183363 0.255846 N\n0.160608 0.683363 0.244154 N\n0.160608 0.816637 0.744154 N\n0.454441 0.477177 0.107888 N\n0.454441 0.022823 0.607888 N\n0.545559 0.522823 0.892112 N\n0.545559 0.977177 0.392112 N\n0.773761 0.483987 0.613181 N\n0.773761 0.016013 0.113181 N\n0.226239 0.516013 0.386819 N\n0.226239 0.983987 0.886819 N\n0.299154 0.275522 0.422502 N\n0.299154 0.224478 0.922502 N\n0.700846 0.724478 0.577498 N\n0.700846 0.775522 0.077498 N\n0.165066 0.239407 0.134593 N\n0.165066 0.260593 0.634593 N\n0.834934 0.760593 0.865407 N\n0.834934 0.739407 0.365407 N\n0.614811 0.490081 0.209833 O\n0.614811 0.009919 0.709833 O\n0.385189 0.509919 0.790167 O\n0.385189 0.990081 0.290167 O\n0.415868 0.424923 0.086439 O\n0.415868 0.075077 0.586439 O\n0.584132 0.575077 0.913561 O\n0.584132 0.924923 0.413561 O\n0.340207 0.513012 0.034215 O\n0.340207 0.986988 0.534215 O\n0.659793 0.486988 0.965785 O\n0.659793 0.013012 0.465785 O\n0.833338 0.495719 0.719434 O\n0.833338 0.004281 0.219434 O\n0.166662 0.504281 0.280566 O\n0.166662 0.995719 0.780566 O\n0.751967 0.432179 0.586156 O\n0.751967 0.067821 0.086156 O\n0.248033 0.567821 0.413844 O\n0.248033 0.932179 0.913844 O\n0.739910 0.520675 0.540311 O\n0.739910 0.979325 0.040311 O\n0.260090 0.479325 0.459689 O\n0.260090 0.020675 0.959689 O\n0.129568 0.301938 0.374089 O\n0.129568 0.198062 0.874089 O\n0.870432 0.698062 0.625911 O\n0.870432 0.801938 0.125911 O\n0.467970 0.301339 0.472989 O\n0.467970 0.198661 0.972989 O\n0.532030 0.698661 0.527011 O\n0.532030 0.801339 0.027011 O\n0.296681 0.222349 0.419296 O\n0.296681 0.277651 0.919296 O\n0.703319 0.777651 0.580704 O\n0.703319 0.722349 0.080704 O\n0.198866 0.291194 0.144999 O\n0.198866 0.208806 0.644999 O\n0.801134 0.708806 0.855001 O\n0.801134 0.791194 0.355001 O\n0.979293 0.221434 0.073078 O\n0.979293 0.278566 0.573078 O\n0.020707 0.778566 0.926922 O\n0.020707 0.721434 0.426922 O\n0.313254 0.204980 0.184521 O\n0.313254 0.295020 0.684521 O\n0.686746 0.795020 0.815479 O\n0.686746 0.704980 0.315479 O\n0.716740 0.316063 0.973940 O\n0.716740 0.183937 0.473940 O\n0.283260 0.683937 0.026060 O\n0.283260 0.816063 0.526060 O\n",
"nsites": 212,
"nelements": 4,
"elements": [
"Co",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O",
"density": 1.6143484465634805,
"density_atomic": 0.09906021474905019,
"volume": 2140.1124612647045,
"volume_molar": 6.0792728697953295,
"formula_full": "Co8 H104 N48 O52",
"formula_reduced": "Co2H26N12O13",
"formula_anonymous": "A2B12C13D26",
"energy": -1204.75816965,
"energy_per_atom": -5.68282155495283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.93016965,
"band_gap": 2.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0421233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.664000Z",
"spacegroup": 14
},
{
"id": "mp-1201750",
"created_at": "2022-09-04T14:42:29.138735Z",
"structure_string": "B52 H108 C24 S12 F16\n1.0\n11.922007 0.000000 0.000000\n0.427546 13.841942 0.000000\n0.494800 1.294717 14.312086\nB H C S F\n52 108 24 12 16\ndirect\n0.377208 0.371136 0.388711 B\n0.622792 0.628864 0.611289 B\n0.255787 0.354394 0.461132 B\n0.744213 0.645606 0.538868 B\n0.262863 0.311495 0.346814 B\n0.737137 0.688505 0.653186 B\n0.340028 0.396606 0.270789 B\n0.659972 0.603394 0.729211 B\n0.380258 0.492646 0.338351 B\n0.619742 0.507354 0.661649 B\n0.328005 0.465973 0.455238 B\n0.671995 0.534027 0.544762 B\n0.141397 0.373253 0.386581 B\n0.858603 0.626747 0.613419 B\n0.189887 0.398340 0.269797 B\n0.810113 0.601660 0.730203 B\n0.263423 0.508065 0.266763 B\n0.736577 0.491935 0.733237 B\n0.255567 0.552374 0.378361 B\n0.744433 0.447626 0.621639 B\n0.178664 0.467583 0.453748 B\n0.821336 0.532417 0.546252 B\n0.138023 0.495162 0.335678 B\n0.861977 0.504838 0.664322 B\n0.773801 0.819962 0.209023 B\n0.226199 0.180038 0.790977 B\n0.836265 0.879658 0.107535 B\n0.163735 0.120342 0.892465 B\n0.696545 0.834733 0.105800 B\n0.303455 0.165267 0.894200 B\n0.692139 0.723165 0.179005 B\n0.307861 0.276835 0.820995 B\n0.829321 0.699226 0.226236 B\n0.170679 0.300774 0.773764 B\n0.917267 0.795735 0.181609 B\n0.082733 0.204265 0.818391 B\n0.794713 0.816340 0.014167 B\n0.205287 0.183660 0.985833 B\n0.705464 0.721590 0.055162 B\n0.294536 0.278410 0.944838 B\n0.788741 0.640822 0.129369 B\n0.211259 0.359178 0.870631 B\n0.926194 0.683250 0.131306 B\n0.073806 0.316750 0.868694 B\n0.930690 0.793617 0.058056 B\n0.069310 0.206383 0.941944 B\n0.850391 0.695812 0.025805 B\n0.149609 0.304188 0.974195 B\n0.691537 0.207773 0.123540 B\n0.308463 0.792227 0.876460 B\n0.745077 0.047974 0.588706 B\n0.254923 0.952026 0.411294 B\n0.591092 0.231015 0.555069 H\n0.408908 0.768985 0.444931 H\n0.506295 0.337354 0.576310 H\n0.493705 0.662646 0.423690 H\n0.439042 0.226540 0.556103 H\n0.560958 0.773460 0.443897 H\n0.448662 0.150840 0.396073 H\n0.551338 0.849160 0.603927 H\n0.519066 0.209087 0.292698 H\n0.480934 0.790913 0.707302 H\n0.600418 0.158677 0.389255 H\n0.399582 0.841323 0.610745 H\n0.077536 0.211085 0.538950 H\n0.922464 0.788915 0.461050 H\n0.001942 0.316881 0.575259 H\n0.998058 0.683119 0.424741 H\n0.925200 0.216413 0.540753 H\n0.074800 0.783587 0.459247 H\n0.917093 0.176973 0.360822 H\n0.082907 0.823027 0.639178 H\n0.008389 0.234527 0.272623 H\n0.991611 0.765473 0.727377 H\n0.067521 0.156090 0.367306 H\n0.932479 0.843910 0.632694 H\n0.467555 0.590543 0.146510 H\n0.532445 0.409457 0.853490 H\n0.408213 0.502746 0.078508 H\n0.591787 0.497254 0.921492 H\n0.402795 0.629414 0.036571 H\n0.597205 0.370586 0.963429 H\n0.279970 0.758017 0.121162 H\n0.720030 0.241983 0.878838 H\n0.189054 0.727590 0.221509 H\n0.810946 0.272410 0.778491 H\n0.339021 0.718775 0.234135 H\n0.660979 0.281225 0.765865 H\n0.253721 0.300779 0.530981 H\n0.746279 0.699221 0.469019 H\n0.265286 0.227318 0.335229 H\n0.734714 0.772682 0.664771 H\n0.396627 0.372213 0.206362 H\n0.603373 0.627787 0.793638 H\n0.466132 0.534424 0.320862 H\n0.533868 0.465576 0.679138 H\n0.377396 0.489566 0.520152 H\n0.622604 0.510434 0.479848 H\n0.140764 0.375359 0.204519 H\n0.859236 0.624641 0.795481 H\n0.252490 0.636698 0.389844 H\n0.747510 0.363302 0.610156 H\n0.121831 0.492153 0.518036 H\n0.878169 0.507847 0.481964 H\n0.051722 0.537971 0.317105 H\n0.948278 0.462029 0.682895 H\n0.793795 0.021417 0.383186 H\n0.206205 0.978583 0.616814 H\n0.908025 0.957744 0.328971 H\n0.091975 0.042256 0.671029 H\n0.813295 0.034925 0.257113 H\n0.186705 0.965075 0.742887 H\n0.602545 0.998331 0.243119 H\n0.397455 0.001669 0.756881 H\n0.539617 0.885615 0.288114 H\n0.460383 0.114385 0.711886 H\n0.574039 0.971445 0.367655 H\n0.425961 0.028555 0.632345 H\n0.819238 0.033199 0.931720 H\n0.180762 0.966801 0.068280 H\n0.943529 0.965585 0.898916 H\n0.056471 0.034415 0.101084 H\n0.849828 0.015362 0.809833 H\n0.150172 0.984638 0.190167 H\n0.632329 0.951192 0.806919 H\n0.367671 0.048808 0.193081 H\n0.581370 0.861227 0.895687 H\n0.418630 0.138773 0.104313 H\n0.623514 0.977085 0.928060 H\n0.376486 0.022915 0.071940 H\n0.826794 0.477596 0.290606 H\n0.173206 0.522404 0.709394 H\n0.678076 0.503947 0.288862 H\n0.321924 0.496053 0.711138 H\n0.731062 0.387146 0.258976 H\n0.268938 0.612854 0.741024 H\n0.861812 0.365504 0.109809 H\n0.138188 0.634496 0.890191 H\n0.894380 0.463272 0.023768 H\n0.105620 0.536728 0.976232 H\n0.952658 0.460729 0.138349 H\n0.047342 0.539271 0.861651 H\n0.854011 0.964473 0.100561 H\n0.145989 0.035527 0.899439 H\n0.615474 0.887031 0.096992 H\n0.384526 0.112969 0.903008 H\n0.607902 0.698506 0.221299 H\n0.392098 0.301494 0.778701 H\n0.840579 0.658202 0.302228 H\n0.159421 0.341798 0.697772 H\n0.991563 0.821552 0.226556 H\n0.008437 0.178448 0.773444 H\n0.631246 0.695522 0.010345 H\n0.368754 0.304478 0.989655 H\n0.006610 0.629927 0.139627 H\n0.993390 0.370073 0.860373 H\n0.014569 0.817526 0.015416 H\n0.985431 0.182474 0.984584 H\n0.876222 0.652720 0.959462 H\n0.123778 0.347280 0.040538 H\n0.512188 0.271618 0.539538 C\n0.487812 0.728382 0.460462 C\n0.520042 0.194070 0.368653 C\n0.479958 0.805930 0.631347 C\n0.002419 0.258004 0.529473 C\n0.997581 0.741996 0.470527 C\n0.999996 0.208440 0.346589 C\n0.000004 0.791560 0.653411 C\n0.401264 0.576914 0.098796 C\n0.598736 0.423086 0.901204 C\n0.269821 0.712007 0.187052 C\n0.730179 0.287993 0.812948 C\n0.821529 0.985804 0.320757 C\n0.178471 0.014196 0.679243 C\n0.598276 0.941588 0.301488 C\n0.401724 0.058412 0.698512 C\n0.856066 0.984179 0.882656 C\n0.143934 0.015821 0.117344 C\n0.639007 0.920853 0.880043 C\n0.360993 0.079147 0.119957 C\n0.748147 0.464603 0.256881 C\n0.251853 0.535397 0.743119 C\n0.880467 0.442939 0.098433 C\n0.119533 0.557061 0.901567 C\n0.518818 0.309586 0.416529 S\n0.481182 0.690414 0.583471 S\n0.999801 0.313705 0.411467 S\n0.000199 0.686295 0.588533 S\n0.264113 0.590641 0.153328 S\n0.735887 0.409359 0.846672 S\n0.733640 0.882442 0.319178 S\n0.266360 0.117558 0.680822 S\n0.780673 0.873007 0.889690 S\n0.219327 0.126993 0.110310 S\n0.755122 0.506952 0.135064 S\n0.244878 0.493048 0.864936 S\n0.758252 0.129645 0.520857 F\n0.241748 0.870355 0.479143 F\n0.690221 0.079167 0.670489 F\n0.309779 0.920833 0.329511 F\n0.678872 0.978828 0.550185 F\n0.321128 0.021172 0.449815 F\n0.852058 0.006631 0.611024 F\n0.147942 0.993369 0.388976 F\n0.741449 0.218502 0.032345 F\n0.258551 0.781498 0.967655 F\n0.633968 0.119124 0.136598 F\n0.366032 0.880876 0.863402 F\n0.776524 0.208543 0.190861 F\n0.223476 0.791457 0.809139 F\n0.614294 0.286467 0.135415 F\n0.385706 0.713533 0.864585 F\n",
"nsites": 212,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"F"
],
"chemical_system": "B-C-F-H-S",
"density": 1.1586912149691364,
"density_atomic": 0.08976076103657496,
"volume": 2361.8338074653357,
"volume_molar": 6.709101717114618,
"formula_full": "B52 H108 C24 S12 F16",
"formula_reduced": "B13H27C6S3F4",
"formula_anonymous": "A3B4C6D13E27",
"energy": -1127.92538429,
"energy_per_atom": -5.320402756084905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1114.49738429,
"band_gap": 5.3274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2154592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.484000Z",
"spacegroup": 2
}
]
}