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=volume&page=10132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10130",
"results": [
{
"id": "mp-752856",
"created_at": "2022-09-04T14:45:17.390526Z",
"structure_string": "Li20 Fe8 S18\n1.0\n11.748728 0.000000 0.000000\n0.000000 11.748728 0.000000\n0.000000 0.000000 5.719493\nLi Fe S\n20 8 18\ndirect\n0.149839 0.316472 0.215056 Li\n0.850161 0.316472 0.215056 Li\n0.816472 0.350161 0.715056 Li\n0.183528 0.350161 0.715056 Li\n0.000000 0.500000 0.175140 Li\n0.000000 0.500000 0.675140 Li\n0.816472 0.649839 0.715056 Li\n0.183528 0.649839 0.715056 Li\n0.850161 0.683528 0.215056 Li\n0.149839 0.683528 0.215056 Li\n0.350161 0.816472 0.284944 Li\n0.649839 0.816472 0.284944 Li\n0.316472 0.850161 0.784944 Li\n0.683528 0.850161 0.784944 Li\n0.500000 0.000000 0.824860 Li\n0.500000 0.000000 0.324860 Li\n0.683528 0.149839 0.784944 Li\n0.316472 0.149839 0.784944 Li\n0.350161 0.183528 0.284944 Li\n0.649839 0.183528 0.284944 Li\n0.500000 0.346765 0.768515 Fe\n0.653235 0.500000 0.231485 Fe\n0.346765 0.500000 0.231485 Fe\n0.500000 0.653235 0.768515 Fe\n0.000000 0.846765 0.731485 Fe\n0.846765 0.000000 0.268515 Fe\n0.153235 0.000000 0.268515 Fe\n0.000000 0.153235 0.731485 Fe\n0.335484 0.335484 0.000000 S\n0.664516 0.335484 0.000000 S\n0.000000 0.333611 0.927647 S\n0.500000 0.500000 0.500000 S\n0.833611 0.500000 0.427647 S\n0.166389 0.500000 0.427647 S\n0.000000 0.666389 0.927647 S\n0.335484 0.664516 0.000000 S\n0.664516 0.664516 0.000000 S\n0.835484 0.835484 0.500000 S\n0.164516 0.835484 0.500000 S\n0.500000 0.833611 0.572353 S\n0.666389 0.000000 0.072353 S\n0.000000 0.000000 0.000000 S\n0.333611 0.000000 0.072353 S\n0.500000 0.166389 0.572353 S\n0.835484 0.164516 0.500000 S\n0.164516 0.164516 0.500000 S\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.445660752285567,
"density_atomic": 0.058266455566699744,
"volume": 789.4765444817922,
"volume_molar": 10.335519299103813,
"formula_full": "Li20 Fe8 S18",
"formula_reduced": "Li10Fe4S9",
"formula_anonymous": "A4B9C10",
"energy": -230.73315952000004,
"energy_per_atom": -5.015938250434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.67915952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9993986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.504000Z",
"spacegroup": 137
},
{
"id": "mp-1209451",
"created_at": "2022-09-04T14:47:57.518432Z",
"structure_string": "Rb4 Tm4 S8 O36\n1.0\n0.000000 8.514842 0.000000\n9.186320 0.000000 -5.354751\n-8.792738 0.000000 -4.968751\nRb Tm S O\n4 4 8 36\ndirect\n0.339224 0.677271 0.957671 Rb\n0.660776 0.322729 0.042329 Rb\n0.839224 0.822729 0.542329 Rb\n0.160776 0.177271 0.457671 Rb\n0.373078 0.970074 0.718180 Tm\n0.626922 0.029926 0.281820 Tm\n0.873078 0.529926 0.781820 Tm\n0.126922 0.470074 0.218180 Tm\n0.131542 0.314731 0.877199 S\n0.868458 0.685269 0.122801 S\n0.631542 0.185269 0.622801 S\n0.368458 0.814731 0.377199 S\n0.196534 0.612122 0.598537 S\n0.803466 0.387878 0.401463 S\n0.696534 0.887878 0.901463 S\n0.303466 0.112122 0.098537 S\n0.796873 0.019266 0.971383 O\n0.203127 0.980734 0.028617 O\n0.296873 0.480734 0.528617 O\n0.703127 0.519266 0.471383 O\n0.203857 0.174808 0.763438 O\n0.796143 0.825192 0.236562 O\n0.703857 0.325192 0.736562 O\n0.296143 0.674808 0.263438 O\n0.296850 0.746390 0.682711 O\n0.703150 0.253610 0.317289 O\n0.796850 0.753610 0.817289 O\n0.203150 0.246390 0.182711 O\n0.395443 0.121555 0.978447 O\n0.604557 0.878445 0.021553 O\n0.895443 0.378445 0.521553 O\n0.104557 0.621555 0.478447 O\n0.123878 0.938593 0.778214 O\n0.876122 0.061407 0.221786 O\n0.623878 0.561407 0.721786 O\n0.376122 0.438593 0.278214 O\n0.252197 0.417575 0.987829 O\n0.747803 0.582425 0.012171 O\n0.752197 0.082425 0.512171 O\n0.247803 0.917575 0.487829 O\n0.011200 0.300389 0.975732 O\n0.988800 0.699611 0.024268 O\n0.511200 0.199611 0.524268 O\n0.488800 0.800389 0.475732 O\n0.060013 0.380381 0.790726 O\n0.939987 0.619619 0.209274 O\n0.560013 0.119619 0.709274 O\n0.439987 0.880381 0.290726 O\n0.591507 0.889791 0.785699 O\n0.408493 0.110209 0.214301 O\n0.091507 0.610209 0.714301 O\n0.908493 0.389791 0.285699 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Tm",
"S",
"O"
],
"chemical_system": "O-Rb-S-Tm",
"density": 3.890996662673035,
"density_atomic": 0.06585949398592736,
"volume": 789.5596648694444,
"volume_molar": 9.143922000504272,
"formula_full": "Rb4 Tm4 S8 O36",
"formula_reduced": "RbTmS2O9",
"formula_anonymous": "ABC2D9",
"energy": -348.39935126,
"energy_per_atom": -6.699987524230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.66735126,
"band_gap": 1.0316,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0091446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.527000Z",
"spacegroup": 14
},
{
"id": "mp-759202",
"created_at": "2022-09-04T14:48:09.713657Z",
"structure_string": "Li16 Cr8 P8 O32 F8\n1.0\n5.200173 0.000000 0.000000\n0.000000 11.444027 0.000000\n0.000000 0.000000 13.267729\nLi Cr P O F\n16 8 8 32 8\ndirect\n0.219649 0.180992 0.240396 Li\n0.219649 0.680992 0.759604 Li\n0.231811 0.401858 0.635868 Li\n0.231811 0.901858 0.364132 Li\n0.268189 0.401858 0.135868 Li\n0.268189 0.901858 0.864132 Li\n0.280351 0.680992 0.259604 Li\n0.280351 0.180992 0.740396 Li\n0.719649 0.819008 0.259604 Li\n0.719649 0.319008 0.740396 Li\n0.731811 0.098142 0.135868 Li\n0.731811 0.598142 0.864132 Li\n0.768189 0.598142 0.364132 Li\n0.768189 0.098142 0.635868 Li\n0.780351 0.819008 0.759604 Li\n0.780351 0.319008 0.240396 Li\n0.233623 0.670872 0.488231 Cr\n0.233623 0.170872 0.511769 Cr\n0.266377 0.170872 0.011769 Cr\n0.266377 0.670872 0.988231 Cr\n0.733623 0.829128 0.988231 Cr\n0.733623 0.329128 0.011769 Cr\n0.766377 0.329128 0.511769 Cr\n0.766377 0.829128 0.488231 Cr\n0.199049 0.912744 0.126314 P\n0.199049 0.412744 0.873686 P\n0.300951 0.412744 0.373686 P\n0.300951 0.912744 0.626314 P\n0.699049 0.087256 0.373686 P\n0.699049 0.587256 0.626314 P\n0.800951 0.587256 0.126314 P\n0.800951 0.087256 0.873686 P\n0.102601 0.592057 0.125094 O\n0.102601 0.092057 0.874906 O\n0.201064 0.345565 0.469653 O\n0.201064 0.845565 0.530347 O\n0.186255 0.358736 0.278510 O\n0.186255 0.858736 0.721490 O\n0.209443 0.041702 0.616889 O\n0.209443 0.541702 0.383111 O\n0.290557 0.041702 0.116889 O\n0.290557 0.541702 0.883111 O\n0.313745 0.858736 0.221490 O\n0.313745 0.358736 0.778510 O\n0.298936 0.345565 0.969653 O\n0.298936 0.845565 0.030347 O\n0.397399 0.092057 0.374906 O\n0.397399 0.592057 0.625094 O\n0.602601 0.907943 0.625094 O\n0.602601 0.407943 0.374906 O\n0.701064 0.654435 0.030347 O\n0.701064 0.154435 0.969653 O\n0.686255 0.641264 0.221490 O\n0.686255 0.141264 0.778510 O\n0.709443 0.458298 0.116889 O\n0.709443 0.958298 0.883111 O\n0.790557 0.958298 0.383111 O\n0.790557 0.458298 0.616889 O\n0.813745 0.141264 0.278510 O\n0.813745 0.641264 0.721490 O\n0.798936 0.154435 0.469653 O\n0.798936 0.654435 0.530347 O\n0.897399 0.907943 0.125094 O\n0.897399 0.407943 0.874906 O\n0.000000 0.250000 0.119714 F\n0.000000 0.250000 0.640497 F\n0.000000 0.750000 0.359503 F\n0.000000 0.750000 0.880286 F\n0.500000 0.250000 0.140497 F\n0.500000 0.250000 0.619714 F\n0.500000 0.750000 0.380286 F\n0.500000 0.750000 0.859503 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 3.0258759078067956,
"density_atomic": 0.09118832499137318,
"volume": 789.5747619754121,
"volume_molar": 6.604069940499206,
"formula_full": "Li16 Cr8 P8 O32 F8",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -515.64587742,
"energy_per_atom": -7.161748297500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.97387742,
"band_gap": 2.3471999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9970229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.103000Z",
"spacegroup": 60
},
{
"id": "mp-1208028",
"created_at": "2022-09-04T14:42:07.282292Z",
"structure_string": "Tm16 Mg4 Ge16\n1.0\n7.145131 0.000000 0.000000\n0.000000 7.684206 0.000000\n0.000000 0.000000 14.380976\nTm Mg Ge\n16 4 16\ndirect\n0.008509 0.182566 0.094185 Tm\n0.991491 0.817434 0.905815 Tm\n0.491491 0.682566 0.905815 Tm\n0.991491 0.817434 0.594185 Tm\n0.508509 0.317434 0.094185 Tm\n0.008509 0.182566 0.405815 Tm\n0.508509 0.317434 0.405815 Tm\n0.491491 0.682566 0.594185 Tm\n0.331427 0.176792 0.626509 Tm\n0.668573 0.823208 0.373491 Tm\n0.168573 0.676792 0.373491 Tm\n0.668573 0.823208 0.126509 Tm\n0.831427 0.323208 0.626509 Tm\n0.331427 0.176792 0.873491 Tm\n0.831427 0.323208 0.873491 Tm\n0.168573 0.676792 0.126509 Tm\n0.161671 0.515358 0.750000 Mg\n0.838329 0.484642 0.250000 Mg\n0.338329 0.015358 0.250000 Mg\n0.661671 0.984642 0.750000 Mg\n0.172948 0.465645 0.536365 Ge\n0.827052 0.534355 0.463635 Ge\n0.327052 0.965645 0.463635 Ge\n0.827052 0.534355 0.036365 Ge\n0.672948 0.034355 0.536365 Ge\n0.172948 0.465645 0.963635 Ge\n0.672948 0.034355 0.963635 Ge\n0.327052 0.965645 0.036365 Ge\n0.025328 0.091752 0.750000 Ge\n0.974672 0.908248 0.250000 Ge\n0.474672 0.591752 0.250000 Ge\n0.525328 0.408248 0.750000 Ge\n0.289634 0.860754 0.750000 Ge\n0.710366 0.139246 0.250000 Ge\n0.210366 0.360754 0.250000 Ge\n0.789634 0.639246 0.750000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg-Tm",
"density": 8.333178083545716,
"density_atomic": 0.04559371126661903,
"volume": 789.5825761908756,
"volume_molar": 13.208270598513547,
"formula_full": "Tm16 Mg4 Ge16",
"formula_reduced": "Tm4MgGe4",
"formula_anonymous": "AB4C4",
"energy": -180.15795609,
"energy_per_atom": -5.004387669166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.15795609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.795000Z",
"spacegroup": 62
},
{
"id": "mp-1225935",
"created_at": "2022-09-04T14:42:38.832217Z",
"structure_string": "Cu8 Ag4 Bi4 Pb4 S16\n1.0\n4.153917 0.000000 0.000000\n0.000000 12.863390 0.000000\n0.000000 0.000000 14.777091\nCu Ag Bi Pb S\n8 4 4 4 16\ndirect\n0.250000 0.443173 0.643568 Cu\n0.250000 0.943173 0.856432 Cu\n0.750000 0.556827 0.356432 Cu\n0.750000 0.056827 0.143568 Cu\n0.250000 0.942246 0.133483 Cu\n0.250000 0.442246 0.366517 Cu\n0.750000 0.057754 0.866517 Cu\n0.750000 0.557754 0.633483 Cu\n0.250000 0.168428 0.077273 Ag\n0.250000 0.668428 0.422727 Ag\n0.750000 0.831572 0.922727 Ag\n0.750000 0.331572 0.577273 Ag\n0.250000 0.071081 0.602131 Bi\n0.250000 0.571081 0.897869 Bi\n0.750000 0.928919 0.397869 Bi\n0.750000 0.428919 0.102131 Bi\n0.250000 0.212671 0.332731 Pb\n0.250000 0.712671 0.167269 Pb\n0.750000 0.787329 0.667269 Pb\n0.750000 0.287329 0.832731 Pb\n0.250000 0.278349 0.684358 S\n0.250000 0.778349 0.815642 S\n0.750000 0.721651 0.315642 S\n0.750000 0.221651 0.184358 S\n0.250000 0.991975 0.285746 S\n0.250000 0.491975 0.214254 S\n0.750000 0.008025 0.714254 S\n0.750000 0.508025 0.785746 S\n0.250000 0.102729 0.916377 S\n0.250000 0.602729 0.583623 S\n0.750000 0.897271 0.083623 S\n0.750000 0.397271 0.416377 S\n0.250000 0.372285 0.968311 S\n0.250000 0.872285 0.531689 S\n0.750000 0.627715 0.031689 S\n0.750000 0.127715 0.468311 S\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cu",
"Ag",
"Bi",
"Pb",
"S"
],
"chemical_system": "Ag-Bi-Cu-Pb-S",
"density": 6.5564329642827675,
"density_atomic": 0.045593223802052066,
"volume": 789.5910180929059,
"volume_molar": 13.208411816075516,
"formula_full": "Cu8 Ag4 Bi4 Pb4 S16",
"formula_reduced": "Cu2AgBiPbS4",
"formula_anonymous": "ABCD2E4",
"energy": -158.34876373,
"energy_per_atom": -4.398576770277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.30076373,
"band_gap": 0.5293000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.814000Z",
"spacegroup": 62
},
{
"id": "mp-1246722",
"created_at": "2022-09-04T14:44:26.076612Z",
"structure_string": "Mn12 Cr32 N36\n1.0\n6.360389 0.000000 0.387466\n0.000000 7.686188 0.000000\n-3.505493 0.000000 15.938254\nMn Cr N\n12 32 36\ndirect\n0.535659 0.094759 0.748426 Mn\n0.464341 0.594759 0.751574 Mn\n0.464341 0.905241 0.251574 Mn\n0.535659 0.405241 0.248426 Mn\n0.824093 0.835226 0.529552 Mn\n0.175907 0.335226 0.970448 Mn\n0.175907 0.164774 0.470448 Mn\n0.824093 0.664774 0.029552 Mn\n0.848355 0.405506 0.532157 Mn\n0.151645 0.905506 0.967843 Mn\n0.151645 0.594494 0.467843 Mn\n0.848355 0.094494 0.032157 Mn\n0.566063 0.865190 0.095334 Cr\n0.433937 0.365190 0.404666 Cr\n0.433937 0.134810 0.904666 Cr\n0.566063 0.634810 0.595334 Cr\n0.540379 0.125928 0.576481 Cr\n0.459621 0.625928 0.923519 Cr\n0.459621 0.874072 0.423519 Cr\n0.540379 0.374072 0.076481 Cr\n0.839845 0.860372 0.729449 Cr\n0.160155 0.360372 0.770551 Cr\n0.160155 0.139628 0.270551 Cr\n0.839845 0.639628 0.229449 Cr\n0.745621 0.342223 0.682485 Cr\n0.254379 0.842223 0.817515 Cr\n0.254379 0.657777 0.317515 Cr\n0.745621 0.157777 0.182485 Cr\n0.691929 0.367146 0.873985 Cr\n0.308071 0.867146 0.626015 Cr\n0.308071 0.632854 0.126015 Cr\n0.691929 0.132854 0.373985 Cr\n0.944371 0.110634 0.837773 Cr\n0.055629 0.610634 0.662227 Cr\n0.055629 0.889366 0.162227 Cr\n0.944371 0.389366 0.337773 Cr\n0.037199 0.102582 0.661903 Cr\n0.962801 0.602582 0.838097 Cr\n0.962801 0.897418 0.338097 Cr\n0.037199 0.397418 0.161903 Cr\n0.284841 0.367057 0.598519 Cr\n0.715159 0.867057 0.901481 Cr\n0.715159 0.632943 0.401481 Cr\n0.284841 0.132943 0.098519 Cr\n0.585130 0.381305 0.575434 N\n0.414870 0.881305 0.924566 N\n0.414870 0.618695 0.424565 N\n0.585130 0.118695 0.075435 N\n0.432158 0.271585 0.807728 N\n0.567842 0.771585 0.692272 N\n0.567842 0.728415 0.192272 N\n0.432158 0.228415 0.307728 N\n0.743184 0.119996 0.917672 N\n0.256816 0.619996 0.582328 N\n0.256816 0.880004 0.082328 N\n0.743184 0.380004 0.417672 N\n0.535566 0.870508 0.547010 N\n0.464434 0.370508 0.952990 N\n0.464434 0.129492 0.452990 N\n0.535566 0.629492 0.047010 N\n0.742062 0.090465 0.677924 N\n0.257938 0.590465 0.822076 N\n0.257938 0.909535 0.322076 N\n0.742062 0.409535 0.177924 N\n0.028997 0.358655 0.655540 N\n0.971003 0.858655 0.844460 N\n0.971003 0.641345 0.344460 N\n0.028997 0.141345 0.155540 N\n0.009876 0.346689 0.865868 N\n0.990124 0.846689 0.634132 N\n0.990124 0.653311 0.134132 N\n0.009876 0.153311 0.365868 N\n0.243208 0.106497 0.582804 N\n0.756792 0.606497 0.917196 N\n0.756792 0.893503 0.417196 N\n0.243208 0.393503 0.082804 N\n0.275319 0.987556 0.728541 N\n0.724681 0.487556 0.771459 N\n0.724681 0.012444 0.271459 N\n0.275319 0.512444 0.228541 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"N"
],
"chemical_system": "Cr-Mn-N",
"density": 5.945884728229467,
"density_atomic": 0.10131512339792377,
"volume": 789.6155807439842,
"volume_molar": 5.943970216911774,
"formula_full": "Mn12 Cr32 N36",
"formula_reduced": "Mn3Cr8N9",
"formula_anonymous": "A3B8C9",
"energy": -750.6615656500001,
"energy_per_atom": -9.383269570625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -737.66556565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.3569255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.032000Z",
"spacegroup": 14
},
{
"id": "mp-1042799",
"created_at": "2022-09-04T14:41:36.763292Z",
"structure_string": "Mg8 Ni8 Bi8 O40\n1.0\n5.254923 0.000000 0.000000\n0.000000 10.042160 0.000000\n0.000000 0.000000 14.963187\nMg Ni Bi O\n8 8 8 40\ndirect\n0.517702 0.371886 0.561411 Mg\n0.017702 0.128114 0.561411 Mg\n0.017702 0.628114 0.938589 Mg\n0.982298 0.371886 0.061411 Mg\n0.482298 0.128114 0.061411 Mg\n0.982298 0.871886 0.438589 Mg\n0.482298 0.628114 0.438589 Mg\n0.517702 0.871886 0.938589 Mg\n0.038360 0.402628 0.425937 Ni\n0.461640 0.902628 0.574063 Ni\n0.961640 0.597372 0.574063 Ni\n0.538360 0.097372 0.425937 Ni\n0.961640 0.097372 0.925937 Ni\n0.038360 0.902628 0.074063 Ni\n0.461640 0.402628 0.925937 Ni\n0.538360 0.597372 0.074063 Ni\n0.989953 0.856608 0.749366 Bi\n0.010047 0.143392 0.250634 Bi\n0.510047 0.356608 0.250634 Bi\n0.010047 0.643392 0.249366 Bi\n0.489953 0.143392 0.750634 Bi\n0.489953 0.643392 0.749366 Bi\n0.510047 0.856608 0.249366 Bi\n0.989953 0.356608 0.750634 Bi\n0.854360 0.314689 0.325289 O\n0.251492 0.014562 0.975318 O\n0.248508 0.514562 0.024682 O\n0.304069 0.796654 0.833487 O\n0.195931 0.296654 0.166513 O\n0.854360 0.814689 0.174711 O\n0.195931 0.796654 0.333487 O\n0.645640 0.814689 0.674711 O\n0.251492 0.514562 0.524682 O\n0.145640 0.685311 0.674711 O\n0.645640 0.314689 0.825289 O\n0.708640 0.224115 0.490512 O\n0.751492 0.985438 0.524682 O\n0.695931 0.703346 0.333487 O\n0.253747 0.001477 0.164384 O\n0.751492 0.485438 0.975318 O\n0.145640 0.185311 0.825289 O\n0.804069 0.203346 0.666513 O\n0.208640 0.775885 0.009488 O\n0.248508 0.014562 0.475318 O\n0.291360 0.775885 0.509488 O\n0.746253 0.998523 0.835616 O\n0.695931 0.203346 0.166513 O\n0.753747 0.998523 0.335616 O\n0.291360 0.275885 0.990512 O\n0.208640 0.275885 0.490512 O\n0.748508 0.485438 0.475318 O\n0.748508 0.985438 0.024682 O\n0.753747 0.498523 0.164384 O\n0.791360 0.724115 0.509488 O\n0.791360 0.224115 0.990512 O\n0.708640 0.724115 0.009488 O\n0.746253 0.498523 0.664384 O\n0.804069 0.703346 0.833487 O\n0.304069 0.296654 0.666513 O\n0.253747 0.501477 0.335616 O\n0.246253 0.501477 0.835616 O\n0.354360 0.185311 0.325289 O\n0.246253 0.001477 0.664384 O\n0.354360 0.685311 0.174711 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Ni-O",
"density": 6.258008865721755,
"density_atomic": 0.08105174644098467,
"volume": 789.6190126711165,
"volume_molar": 7.429995064183886,
"formula_full": "Mg8 Ni8 Bi8 O40",
"formula_reduced": "MgNiBiO5",
"formula_anonymous": "ABCD5",
"energy": -379.37809599,
"energy_per_atom": -5.92778274984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.57009599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.6673819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.780000Z",
"spacegroup": 61
},
{
"id": "mp-776734",
"created_at": "2022-09-04T14:48:10.524499Z",
"structure_string": "Li8 Fe8 F40\n1.0\n5.373730 0.000000 0.000000\n0.000000 10.872023 0.000000\n0.000000 0.000000 13.516414\nLi Fe F\n8 8 40\ndirect\n0.750000 0.400000 0.058603 Li\n0.250000 0.866881 0.189504 Li\n0.750000 0.366881 0.310496 Li\n0.250000 0.900000 0.441397 Li\n0.750000 0.100000 0.558603 Li\n0.250000 0.633119 0.689504 Li\n0.750000 0.133119 0.810496 Li\n0.250000 0.600000 0.941397 Li\n0.250000 0.171663 0.050910 Fe\n0.750000 0.060888 0.294273 Fe\n0.250000 0.560888 0.205727 Fe\n0.750000 0.671663 0.449090 Fe\n0.250000 0.328337 0.550910 Fe\n0.750000 0.439112 0.794273 Fe\n0.250000 0.939112 0.705727 Fe\n0.750000 0.828337 0.949090 Fe\n0.015777 0.291219 0.055645 F\n0.484223 0.291219 0.055645 F\n0.750000 0.848510 0.083408 F\n0.019938 0.064558 0.091036 F\n0.480062 0.064558 0.091036 F\n0.250000 0.536199 0.069047 F\n0.025212 0.682946 0.212320 F\n0.474788 0.682946 0.212320 F\n0.006668 0.447242 0.226990 F\n0.493332 0.447242 0.226990 F\n0.506668 0.947242 0.273010 F\n0.993332 0.947242 0.273010 F\n0.525212 0.182946 0.287680 F\n0.974788 0.182946 0.287680 F\n0.750000 0.036199 0.430953 F\n0.519938 0.564558 0.408964 F\n0.980062 0.564558 0.408964 F\n0.250000 0.348510 0.416592 F\n0.515777 0.791219 0.444355 F\n0.984223 0.791219 0.444355 F\n0.015777 0.208781 0.555645 F\n0.484223 0.208781 0.555645 F\n0.750000 0.651490 0.583408 F\n0.019938 0.435442 0.591036 F\n0.480062 0.435442 0.591036 F\n0.250000 0.963801 0.569047 F\n0.025212 0.817054 0.712320 F\n0.474788 0.817054 0.712320 F\n0.006668 0.052758 0.726990 F\n0.493332 0.052758 0.726990 F\n0.506668 0.552758 0.773010 F\n0.993332 0.552758 0.773010 F\n0.525212 0.317054 0.787680 F\n0.974788 0.317054 0.787680 F\n0.750000 0.463801 0.930953 F\n0.519938 0.935442 0.908964 F\n0.980062 0.935442 0.908964 F\n0.250000 0.151490 0.916592 F\n0.515777 0.708781 0.944355 F\n0.984223 0.708781 0.944355 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.654225916261987,
"density_atomic": 0.070915364137076,
"volume": 789.6737284145462,
"volume_molar": 8.492011333904303,
"formula_full": "Li8 Fe8 F40",
"formula_reduced": "LiFeF5",
"formula_anonymous": "ABC5",
"energy": -291.35209816,
"energy_per_atom": -5.202716038571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.82409816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0015276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.539000Z",
"spacegroup": 62
},
{
"id": "mp-1205361",
"created_at": "2022-09-04T14:47:14.938158Z",
"structure_string": "Te12 Rh2 I6\n1.0\n5.822808 -8.250047 0.000000\n5.822808 8.250047 0.000000\n-5.866276 0.000000 8.219196\nTe Rh I\n12 2 6\ndirect\n0.942036 0.165369 0.181492 Te\n0.181492 0.942036 0.165369 Te\n0.165369 0.181492 0.942036 Te\n0.681492 0.665369 0.442036 Te\n0.442036 0.681492 0.665369 Te\n0.665369 0.442036 0.681492 Te\n0.057964 0.834631 0.818508 Te\n0.818508 0.057964 0.834631 Te\n0.834631 0.818508 0.057964 Te\n0.318508 0.334631 0.557964 Te\n0.557964 0.318508 0.334631 Te\n0.334631 0.557964 0.318508 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.993345 0.506655 0.250000 I\n0.250000 0.993345 0.506655 I\n0.506655 0.250000 0.993345 I\n0.750000 0.006655 0.493345 I\n0.493345 0.750000 0.006655 I\n0.006655 0.493345 0.750000 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Te",
"Rh",
"I"
],
"chemical_system": "I-Rh-Te",
"density": 5.2537501745863375,
"density_atomic": 0.025326884525120743,
"volume": 789.6747023962929,
"volume_molar": 23.77766106220793,
"formula_full": "Te12 Rh2 I6",
"formula_reduced": "Te6RhI3",
"formula_anonymous": "AB3C6",
"energy": -68.501124,
"energy_per_atom": -3.4250562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.227124,
"band_gap": 1.0601000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.418000Z",
"spacegroup": 167
},
{
"id": "mp-559629",
"created_at": "2022-09-04T14:45:21.551432Z",
"structure_string": "Fe4 H48 C8 N8 F20\n1.0\n7.994464 0.000000 0.000000\n0.000000 9.720843 0.000000\n0.000000 0.000000 10.161762\nFe H C N F\n4 48 8 8 20\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.497710 0.149267 H\n0.861632 0.422482 0.164572 H\n0.856597 0.178567 0.217400 H\n0.861577 0.132364 0.558878 H\n0.750000 0.502290 0.850733 H\n0.138423 0.867636 0.441122 H\n0.361632 0.577518 0.835428 H\n0.856597 0.678567 0.282600 H\n0.250000 0.676681 0.956619 H\n0.250000 0.176681 0.543381 H\n0.638423 0.132364 0.558878 H\n0.361577 0.367636 0.058878 H\n0.354791 0.815546 0.203750 H\n0.750000 0.771931 0.169663 H\n0.138368 0.077518 0.664572 H\n0.645209 0.684454 0.703750 H\n0.750000 0.323319 0.043381 H\n0.361632 0.077518 0.664572 H\n0.250000 0.728069 0.669663 H\n0.250000 0.198785 0.207043 H\n0.143403 0.821433 0.782600 H\n0.361577 0.867636 0.441122 H\n0.354791 0.315546 0.296250 H\n0.861632 0.922482 0.335428 H\n0.750000 0.823319 0.456619 H\n0.356597 0.321433 0.717400 H\n0.356597 0.821433 0.782600 H\n0.638368 0.422482 0.164572 H\n0.250000 0.698785 0.292957 H\n0.645209 0.184454 0.796250 H\n0.145209 0.315546 0.296250 H\n0.250000 0.228069 0.830337 H\n0.145209 0.815546 0.203750 H\n0.138423 0.367636 0.058878 H\n0.643403 0.178567 0.217400 H\n0.638423 0.632364 0.941122 H\n0.138368 0.577518 0.835428 H\n0.638368 0.922482 0.335428 H\n0.750000 0.301215 0.707043 H\n0.643403 0.678567 0.282600 H\n0.854791 0.184454 0.796250 H\n0.750000 0.271931 0.330337 H\n0.750000 0.801215 0.792957 H\n0.750000 0.002290 0.649267 H\n0.250000 0.997710 0.350733 H\n0.861577 0.632364 0.941122 H\n0.854791 0.684454 0.703750 H\n0.143403 0.321433 0.717400 H\n0.250000 0.390296 0.117625 C\n0.250000 0.639516 0.855106 C\n0.750000 0.609704 0.882375 C\n0.750000 0.109704 0.617625 C\n0.750000 0.860484 0.355106 C\n0.750000 0.360484 0.144894 C\n0.250000 0.890296 0.382375 C\n0.250000 0.139516 0.644894 C\n0.250000 0.800460 0.264352 N\n0.750000 0.199540 0.735648 N\n0.750000 0.239335 0.234079 N\n0.750000 0.699540 0.764352 N\n0.250000 0.260665 0.734079 N\n0.750000 0.739335 0.265921 N\n0.250000 0.760665 0.765921 N\n0.250000 0.300460 0.235648 N\n0.495083 0.318775 0.419143 F\n0.750000 0.004078 0.022377 F\n0.523149 0.417185 0.674074 F\n0.750000 0.504078 0.477623 F\n0.995083 0.181225 0.919143 F\n0.250000 0.995922 0.977623 F\n0.504917 0.181225 0.919143 F\n0.995083 0.681225 0.580857 F\n0.023149 0.082815 0.174074 F\n0.023149 0.582815 0.325926 F\n0.976851 0.917185 0.825926 F\n0.504917 0.681225 0.580857 F\n0.004917 0.818775 0.080857 F\n0.476851 0.582815 0.325926 F\n0.495083 0.818775 0.080857 F\n0.976851 0.417185 0.674074 F\n0.476851 0.082815 0.174074 F\n0.523149 0.917185 0.825926 F\n0.250000 0.495922 0.522377 F\n0.004917 0.318775 0.419143 F\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-Fe-H-N",
"density": 1.808084733395691,
"density_atomic": 0.11143468069835813,
"volume": 789.7002930192502,
"volume_molar": 5.404189003153602,
"formula_full": "Fe4 H48 C8 N8 F20",
"formula_reduced": "FeH12C2N2F5",
"formula_anonymous": "AB2C2D5E12",
"energy": -469.95961237,
"energy_per_atom": -5.340450140568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.80761237,
"band_gap": 3.4257,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0003326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.470000Z",
"spacegroup": 62
},
{
"id": "mp-1200021",
"created_at": "2022-09-04T14:48:14.490657Z",
"structure_string": "Co6 P8 H16 N4 O24 F8\n1.0\n7.652787 0.000000 0.000000\n0.000000 9.771136 0.000000\n0.000000 1.496724 10.560874\nCo P H N O F\n6 8 16 4 24 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.963357 0.421320 0.637422 Co\n0.463357 0.078680 0.362578 Co\n0.036643 0.578680 0.362578 Co\n0.536643 0.921320 0.637422 Co\n0.922136 0.777639 0.760074 P\n0.422136 0.722361 0.239926 P\n0.077864 0.222361 0.239926 P\n0.577864 0.277639 0.760074 P\n0.694407 0.793754 0.406592 P\n0.194407 0.706246 0.593408 P\n0.305593 0.206246 0.593408 P\n0.805593 0.293754 0.406592 P\n0.798987 0.475547 0.974159 H\n0.298987 0.024453 0.025841 H\n0.201013 0.524453 0.025841 H\n0.701013 0.975547 0.974159 H\n0.914492 0.580013 0.146695 H\n0.414492 0.919987 0.853305 H\n0.085508 0.419987 0.853305 H\n0.585508 0.080013 0.146695 H\n0.639849 0.566756 0.025798 H\n0.139849 0.933244 0.974202 H\n0.360151 0.433244 0.974202 H\n0.860151 0.066756 0.025798 H\n0.697073 0.418443 0.107428 H\n0.197073 0.081557 0.892572 H\n0.302927 0.581557 0.892572 H\n0.802927 0.918443 0.107428 H\n0.744434 0.505454 0.053902 N\n0.244434 0.994546 0.946098 N\n0.255566 0.494546 0.946098 N\n0.755566 0.005454 0.053902 N\n0.606867 0.781023 0.260738 O\n0.106867 0.718977 0.739262 O\n0.393133 0.218977 0.739262 O\n0.893133 0.281023 0.260738 O\n0.693958 0.645089 0.470332 O\n0.193958 0.854911 0.529668 O\n0.306042 0.354911 0.529668 O\n0.806042 0.145089 0.470332 O\n0.631332 0.363681 0.382807 O\n0.131332 0.136319 0.617193 O\n0.368668 0.636319 0.617193 O\n0.868668 0.863681 0.382807 O\n0.642067 0.394858 0.667959 O\n0.142067 0.105142 0.332041 O\n0.357933 0.605142 0.332041 O\n0.857933 0.894858 0.667959 O\n0.055441 0.612695 0.542137 O\n0.555441 0.887305 0.457863 O\n0.944559 0.387305 0.457863 O\n0.444559 0.112695 0.542137 O\n0.981106 0.390149 0.807776 O\n0.481106 0.109851 0.192224 O\n0.018894 0.609851 0.192224 O\n0.518894 0.890149 0.807776 O\n0.791109 0.656190 0.774208 F\n0.291109 0.843810 0.225792 F\n0.208891 0.343810 0.225792 F\n0.708891 0.156190 0.774208 F\n0.933220 0.807428 0.898450 F\n0.433220 0.692572 0.101550 F\n0.066780 0.192572 0.101550 F\n0.566780 0.307428 0.898450 F\n",
"nsites": 66,
"nelements": 6,
"elements": [
"Co",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "Co-F-H-N-O-P",
"density": 2.543291534325218,
"density_atomic": 0.083575578330583,
"volume": 789.704376785012,
"volume_molar": 7.205622599677907,
"formula_full": "Co6 P8 H16 N4 O24 F8",
"formula_reduced": "Co3P4H8N2(O3F)4",
"formula_anonymous": "A2B3C4D4E8F12",
"energy": -421.70708893,
"energy_per_atom": -6.389501347424242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.25108893,
"band_gap": 2.4025,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0000443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.855000Z",
"spacegroup": 14
},
{
"id": "mp-16673",
"created_at": "2022-09-04T14:47:08.505546Z",
"structure_string": "Sm4 Mo20 O32\n1.0\n9.278038 0.000000 0.000000\n0.000000 8.386174 0.000000\n0.000000 3.534454 10.149530\nSm Mo O\n4 20 32\ndirect\n0.014882 0.694628 0.038383 Sm\n0.514882 0.305372 0.461617 Sm\n0.985118 0.305372 0.961617 Sm\n0.485118 0.694628 0.538383 Sm\n0.354127 0.990539 0.078129 Mo\n0.854127 0.009461 0.421871 Mo\n0.645873 0.009461 0.921871 Mo\n0.145873 0.990539 0.578129 Mo\n0.360567 0.203264 0.772093 Mo\n0.860567 0.796736 0.727907 Mo\n0.639433 0.796736 0.227907 Mo\n0.139433 0.203264 0.272093 Mo\n0.375207 0.801741 0.863611 Mo\n0.875207 0.198259 0.636389 Mo\n0.624793 0.198259 0.136389 Mo\n0.124793 0.801741 0.363611 Mo\n0.360934 0.597934 0.188560 Mo\n0.860934 0.402066 0.311440 Mo\n0.639066 0.402066 0.811440 Mo\n0.139066 0.597934 0.688560 Mo\n0.351796 0.390632 0.982016 Mo\n0.851796 0.609368 0.517984 Mo\n0.648204 0.609368 0.017984 Mo\n0.148204 0.390632 0.482016 Mo\n0.502020 0.580402 0.865712 O\n0.002020 0.419598 0.634288 O\n0.497980 0.419598 0.134288 O\n0.997980 0.580402 0.365712 O\n0.282121 0.375069 0.326587 O\n0.782121 0.624931 0.173413 O\n0.717879 0.624931 0.673413 O\n0.217879 0.375069 0.826587 O\n0.293741 0.792050 0.682106 O\n0.793741 0.207950 0.817894 O\n0.706259 0.207950 0.317894 O\n0.206259 0.792050 0.182106 O\n0.289553 0.190079 0.589749 O\n0.789553 0.809921 0.910251 O\n0.710447 0.809921 0.410251 O\n0.210447 0.190079 0.089749 O\n0.250832 0.603881 0.509533 O\n0.750832 0.396119 0.990467 O\n0.749168 0.396119 0.490467 O\n0.249168 0.603881 0.009533 O\n0.511284 0.012430 0.768564 O\n0.011284 0.987570 0.731436 O\n0.488716 0.987570 0.231436 O\n0.988716 0.012430 0.268564 O\n0.999281 0.594411 0.853975 O\n0.499281 0.405589 0.646025 O\n0.000719 0.405589 0.146025 O\n0.500719 0.594411 0.353975 O\n0.252805 0.990437 0.906509 O\n0.752805 0.009563 0.593491 O\n0.747195 0.009563 0.093491 O\n0.247195 0.990437 0.406509 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 6.375936342211604,
"density_atomic": 0.07091238289772789,
"volume": 789.7069272198199,
"volume_molar": 8.492368347972914,
"formula_full": "Sm4 Mo20 O32",
"formula_reduced": "SmMo5O8",
"formula_anonymous": "AB5C8",
"energy": -495.90504773,
"energy_per_atom": -8.855447280892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.88104773,
"band_gap": 0.9265,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.2523214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.750000Z",
"spacegroup": 14
}
]
}