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=is_gap_direct&page=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=59",
"results": [
{
"id": "mp-606912",
"created_at": "2022-09-04T14:39:22.724727Z",
"structure_string": "S16 N20 Cl4\n1.0\n5.064489 0.000000 0.000000\n0.000000 8.072230 0.000000\n0.000000 0.000000 18.218418\nS N Cl\n16 20 4\ndirect\n0.467269 0.250000 0.949058 S\n0.590169 0.750000 0.203182 S\n0.032731 0.250000 0.449058 S\n0.170532 0.504977 0.881417 S\n0.329468 0.995023 0.381417 S\n0.670532 0.004977 0.618583 S\n0.670532 0.495023 0.618583 S\n0.409831 0.250000 0.796818 S\n0.829468 0.004977 0.118583 S\n0.829468 0.495023 0.118583 S\n0.532731 0.750000 0.050942 S\n0.170532 0.995023 0.881417 S\n0.967269 0.750000 0.550942 S\n0.329468 0.504977 0.381417 S\n0.909831 0.750000 0.703182 S\n0.090169 0.250000 0.296818 S\n0.753721 0.588657 0.546685 N\n0.204774 0.086483 0.805846 N\n0.253721 0.411343 0.953315 N\n0.795226 0.913517 0.194154 N\n0.246279 0.088657 0.453315 N\n0.606738 0.250000 0.868457 N\n0.795226 0.586483 0.194154 N\n0.253721 0.088657 0.953315 N\n0.893262 0.250000 0.368457 N\n0.746279 0.588657 0.046685 N\n0.246279 0.411343 0.453315 N\n0.393262 0.750000 0.131543 N\n0.295226 0.413517 0.305846 N\n0.704774 0.913517 0.694154 N\n0.704774 0.586483 0.694154 N\n0.746279 0.911343 0.046685 N\n0.295226 0.086483 0.305846 N\n0.204774 0.413517 0.805846 N\n0.753721 0.911343 0.546685 N\n0.106738 0.750000 0.631543 N\n0.937442 0.750000 0.369706 Cl\n0.437442 0.250000 0.130294 Cl\n0.562558 0.750000 0.869706 Cl\n0.062558 0.250000 0.630294 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 2.0845599206042698,
"density_atomic": 0.05370567374857619,
"volume": 744.8002642562594,
"volume_molar": 11.213230073590976,
"formula_full": "S16 N20 Cl4",
"formula_reduced": "S4N5Cl",
"formula_anonymous": "AB4C5",
"energy": -226.59970412,
"energy_per_atom": -5.664992603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.92370412,
"band_gap": 1.8471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2217195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.166000Z",
"spacegroup": 62
},
{
"id": "mp-531773",
"created_at": "2022-09-04T14:39:22.726572Z",
"structure_string": "Li28 Mg22 N25\n1.0\n3.057759 0.000000 1.765398\n1.019253 2.882882 1.765398\n-0.165273 -0.116866 88.556150\nLi Mg N\n28 22 25\ndirect\n0.750578 0.750578 0.029931 Li\n0.749605 0.749605 0.070047 Li\n0.749473 0.749473 0.110063 Li\n0.749550 0.749550 0.150054 Li\n0.749667 0.749667 0.190040 Li\n0.749761 0.749761 0.230029 Li\n0.749845 0.749845 0.270019 Li\n0.749937 0.749937 0.310008 Li\n0.750033 0.750033 0.349996 Li\n0.750104 0.750104 0.389988 Li\n0.750146 0.750146 0.429982 Li\n0.750205 0.750205 0.469975 Li\n0.750268 0.750268 0.509968 Li\n0.750259 0.750259 0.549969 Li\n0.748970 0.748970 0.590124 Li\n0.246535 0.246535 0.650416 Li\n0.728905 0.728905 0.632531 Li\n0.769185 0.769185 0.667698 Li\n0.750974 0.750974 0.709883 Li\n0.748681 0.748681 0.750158 Li\n0.245928 0.245928 0.810489 Li\n0.729671 0.729671 0.792439 Li\n0.769298 0.769298 0.827684 Li\n0.751421 0.751421 0.869829 Li\n0.748954 0.748954 0.910126 Li\n0.245087 0.245087 0.970590 Li\n0.729864 0.729864 0.952416 Li\n0.768575 0.768575 0.987771 Li\n0.253752 0.253752 0.009550 Mg\n0.250424 0.250424 0.049949 Mg\n0.249790 0.249790 0.090025 Mg\n0.249656 0.249656 0.130041 Mg\n0.249721 0.249721 0.170033 Mg\n0.249802 0.249802 0.210024 Mg\n0.249849 0.249849 0.250018 Mg\n0.249904 0.249904 0.290011 Mg\n0.250009 0.250009 0.329999 Mg\n0.250098 0.250098 0.369988 Mg\n0.250152 0.250152 0.409982 Mg\n0.250212 0.250212 0.449975 Mg\n0.250336 0.250336 0.489960 Mg\n0.250515 0.250515 0.529938 Mg\n0.250307 0.250307 0.569963 Mg\n0.246762 0.246762 0.610389 Mg\n0.254654 0.254654 0.689442 Mg\n0.250735 0.250735 0.729912 Mg\n0.247598 0.247598 0.770288 Mg\n0.254887 0.254887 0.849414 Mg\n0.250943 0.250943 0.889887 Mg\n0.247918 0.247918 0.930250 Mg\n0.997374 0.997374 0.000315 N\n0.999400 0.999400 0.040072 N\n0.999848 0.999848 0.080018 N\n0.000005 0.000005 0.119999 N\n0.000069 0.000069 0.159992 N\n0.000105 0.000105 0.199987 N\n0.000128 0.000128 0.239985 N\n0.000171 0.000171 0.279979 N\n0.000267 0.000267 0.319968 N\n0.000350 0.000350 0.359958 N\n0.000348 0.000348 0.399958 N\n0.000286 0.000286 0.439966 N\n0.000262 0.000262 0.479969 N\n0.000474 0.000474 0.519943 N\n0.001223 0.001223 0.559853 N\n0.002211 0.002211 0.599735 N\n0.003180 0.003180 0.639618 N\n0.996516 0.996516 0.680418 N\n0.999738 0.999738 0.720031 N\n0.001802 0.001802 0.759784 N\n0.003954 0.003954 0.799525 N\n0.001701 0.001701 0.919796 N\n0.997396 0.997396 0.840313 N\n0.000103 0.000103 0.879988 N\n0.003586 0.003586 0.959570 N\n",
"nsites": 75,
"nelements": 3,
"elements": [
"Li",
"Mg",
"N"
],
"chemical_system": "Li-Mg-N",
"density": 2.2919813415105987,
"density_atomic": 0.09592041419499692,
"volume": 781.8982083160344,
"volume_molar": 6.278268093961282,
"formula_full": "Li28 Mg22 N25",
"formula_reduced": "Li28Mg22N25",
"formula_anonymous": "A22B25C28",
"energy": -348.69384633,
"energy_per_atom": -4.6492512844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.66884633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6979029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.776000Z",
"spacegroup": 160
},
{
"id": "mp-1174046",
"created_at": "2022-09-04T14:39:22.729722Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n7.302645 2.513457 0.000000\n-7.302645 2.513457 0.000000\n0.000000 1.671501 4.830993\nLi Mn Co O\n6 2 2 10\ndirect\n0.896900 0.103100 0.500000 Li\n0.297235 0.702765 0.500000 Li\n0.702400 0.297600 0.500000 Li\n0.105663 0.894337 0.500000 Li\n0.498640 0.501360 0.500000 Li\n0.201274 0.798726 0.000000 Li\n0.002048 0.997952 0.000000 Mn\n0.602220 0.397780 0.000000 Mn\n0.392450 0.607550 0.000000 Co\n0.796760 0.203240 0.000000 Co\n0.668090 0.858928 0.228649 O\n0.053035 0.441139 0.232935 O\n0.471271 0.081867 0.233743 O\n0.841895 0.656258 0.220907 O\n0.255123 0.246812 0.219518 O\n0.141072 0.331910 0.771351 O\n0.558861 0.946965 0.767065 O\n0.918133 0.528729 0.766257 O\n0.343742 0.158105 0.779093 O\n0.753188 0.744877 0.780482 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.020456475182618,
"density_atomic": 0.1127747681804355,
"volume": 177.34463411177873,
"volume_molar": 5.339971748259146,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -132.52119942000002,
"energy_per_atom": -6.626059971000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.03919942,
"band_gap": 1.0015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.747000Z",
"spacegroup": 5
},
{
"id": "mp-572903",
"created_at": "2022-09-04T14:39:22.742429Z",
"structure_string": "Cs4 Cu8 F20\n1.0\n7.468095 0.000000 0.000000\n0.000000 7.225397 0.000000\n0.000000 6.258042 9.659069\nCs Cu F\n4 8 20\ndirect\n0.479954 0.376862 0.878559 Cs\n0.020046 0.376862 0.378559 Cs\n0.520046 0.623138 0.121441 Cs\n0.979954 0.623138 0.621441 Cs\n0.235515 0.004238 0.758161 Cu\n0.764485 0.995762 0.241839 Cu\n0.500000 0.500000 0.500000 Cu\n0.264485 0.004238 0.258161 Cu\n0.735515 0.995762 0.741839 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.290005 0.309314 0.645266 F\n0.482893 0.924719 0.757733 F\n0.709995 0.690686 0.354734 F\n0.821163 0.301949 0.145456 F\n0.253601 0.987732 0.471338 F\n0.517107 0.075281 0.242267 F\n0.753601 0.012268 0.028662 F\n0.019922 0.310102 0.928827 F\n0.480078 0.310102 0.428827 F\n0.982893 0.075281 0.742267 F\n0.678837 0.301949 0.645456 F\n0.017107 0.924719 0.257733 F\n0.980078 0.689898 0.071173 F\n0.246399 0.987732 0.971338 F\n0.519922 0.689898 0.571173 F\n0.790005 0.690686 0.854734 F\n0.209995 0.309314 0.145266 F\n0.746399 0.012268 0.528662 F\n0.321163 0.698051 0.354544 F\n0.178837 0.698051 0.854544 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"F"
],
"chemical_system": "Cs-Cu-F",
"density": 4.52394941602061,
"density_atomic": 0.06139643600127397,
"volume": 521.2028919616116,
"volume_molar": 9.80861618722468,
"formula_full": "Cs4 Cu8 F20",
"formula_reduced": "CsCu2F5",
"formula_anonymous": "AB2C5",
"energy": -144.16301816,
"energy_per_atom": -4.5050943175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.92301816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5858749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.451000Z",
"spacegroup": 14
},
{
"id": "mp-1198160",
"created_at": "2022-09-04T14:39:22.743584Z",
"structure_string": "Rb8 Li4 Fe4 Mo12 O48\n1.0\n5.950894 0.000000 0.000000\n0.000000 8.682382 0.000000\n0.000000 0.000000 25.016200\nRb Li Fe Mo O\n8 4 4 12 48\ndirect\n0.750000 0.876058 0.210448 Rb\n0.750000 0.623942 0.710448 Rb\n0.250000 0.123942 0.789552 Rb\n0.250000 0.376058 0.289552 Rb\n0.750000 0.451374 0.918849 Rb\n0.750000 0.048626 0.418849 Rb\n0.250000 0.548626 0.081151 Rb\n0.250000 0.951374 0.581151 Rb\n0.250000 0.686009 0.207758 Li\n0.250000 0.813991 0.707758 Li\n0.750000 0.313991 0.792242 Li\n0.750000 0.186009 0.292242 Li\n0.750000 0.198524 0.058825 Fe\n0.750000 0.301476 0.558825 Fe\n0.250000 0.801476 0.941175 Fe\n0.250000 0.698524 0.441175 Fe\n0.250000 0.201325 0.979929 Mo\n0.250000 0.298675 0.479929 Mo\n0.750000 0.798675 0.020071 Mo\n0.750000 0.701325 0.520071 Mo\n0.750000 0.438654 0.177763 Mo\n0.750000 0.061346 0.677763 Mo\n0.250000 0.561346 0.822237 Mo\n0.250000 0.938654 0.322237 Mo\n0.250000 0.061917 0.139112 Mo\n0.250000 0.438083 0.639112 Mo\n0.750000 0.938083 0.860888 Mo\n0.750000 0.561917 0.360888 Mo\n0.250000 0.248096 0.911905 O\n0.250000 0.251904 0.411905 O\n0.750000 0.751904 0.088095 O\n0.750000 0.748096 0.588095 O\n0.250000 0.996272 0.987840 O\n0.250000 0.503728 0.487840 O\n0.750000 0.003728 0.012160 O\n0.750000 0.496272 0.512160 O\n0.997506 0.287721 0.009706 O\n0.502494 0.212279 0.509706 O\n0.497506 0.712279 0.990294 O\n0.002494 0.787721 0.490294 O\n0.002494 0.712279 0.990294 O\n0.497506 0.787721 0.490294 O\n0.502494 0.287721 0.009706 O\n0.997506 0.212279 0.509706 O\n0.750000 0.275962 0.220829 O\n0.750000 0.224038 0.720829 O\n0.250000 0.724038 0.779171 O\n0.250000 0.775962 0.279171 O\n0.506507 0.553185 0.191355 O\n0.993493 0.946815 0.691355 O\n0.006507 0.446815 0.808645 O\n0.493493 0.053185 0.308645 O\n0.493493 0.446815 0.808645 O\n0.006507 0.053185 0.308645 O\n0.993493 0.553185 0.191355 O\n0.506507 0.946815 0.691355 O\n0.750000 0.382249 0.106708 O\n0.750000 0.117751 0.606708 O\n0.250000 0.617751 0.893292 O\n0.250000 0.882249 0.393292 O\n0.250000 0.180088 0.195773 O\n0.250000 0.319912 0.695773 O\n0.750000 0.819912 0.804227 O\n0.750000 0.680088 0.304227 O\n0.250000 0.865326 0.161113 O\n0.250000 0.634674 0.661113 O\n0.750000 0.134674 0.838887 O\n0.750000 0.365326 0.338887 O\n0.504638 0.101998 0.101648 O\n0.995362 0.398002 0.601648 O\n0.004638 0.898002 0.898352 O\n0.495362 0.601998 0.398352 O\n0.495362 0.898002 0.898352 O\n0.004638 0.601998 0.398352 O\n0.995362 0.101998 0.101648 O\n0.504638 0.398002 0.601648 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Li-Mo-O-Rb",
"density": 3.66675218892384,
"density_atomic": 0.05879916351699377,
"volume": 1292.5353942838822,
"volume_molar": 10.241881686394262,
"formula_full": "Rb8 Li4 Fe4 Mo12 O48",
"formula_reduced": "Rb2LiFe(MoO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -575.74681248,
"energy_per_atom": -7.575615953684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.32281248,
"band_gap": 2.6718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.636000Z",
"spacegroup": 62
},
{
"id": "mp-1023027",
"created_at": "2022-09-04T14:39:22.752598Z",
"structure_string": "Mg12 Mn2 Ni2\n1.0\n4.798232 0.000000 0.000000\n0.000000 6.031654 0.000000\n0.000000 0.000000 10.464649\nMg Mn Ni\n12 2 2\ndirect\n0.000000 0.263474 0.088324 Mg\n0.000000 0.736526 0.088324 Mg\n0.000000 0.000000 0.334852 Mg\n0.500000 0.741244 0.409955 Mg\n0.500000 0.258756 0.409955 Mg\n0.500000 0.000000 0.164167 Mg\n0.000000 0.763474 0.588324 Mg\n0.000000 0.236526 0.588324 Mg\n0.000000 0.500000 0.834852 Mg\n0.500000 0.241244 0.909955 Mg\n0.500000 0.758756 0.909955 Mg\n0.500000 0.500000 0.664167 Mg\n0.000000 0.500000 0.323374 Mn\n0.000000 0.000000 0.823374 Mn\n0.500000 0.500000 0.181048 Ni\n0.500000 0.000000 0.681048 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Ni"
],
"chemical_system": "Mg-Mn-Ni",
"density": 2.845179009977097,
"density_atomic": 0.05282964023082718,
"volume": 302.86028695428575,
"volume_molar": 11.399170491579378,
"formula_full": "Mg12 Mn2 Ni2",
"formula_reduced": "Mg6MnNi",
"formula_anonymous": "ABC6",
"energy": -47.29879823,
"energy_per_atom": -2.956174889375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.29879823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8485469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.287000Z",
"spacegroup": 38
},
{
"id": "mp-698211",
"created_at": "2022-09-04T14:39:22.731584Z",
"structure_string": "Ti6 V4 O18\n1.0\n2.655277 10.540658 0.000000\n-2.655277 10.540658 0.000000\n0.000000 1.778843 6.710011\nTi V O\n6 4 18\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.086165 0.266295 0.941753 Ti\n0.733705 0.913835 0.558247 Ti\n0.913835 0.733705 0.058247 Ti\n0.266295 0.086165 0.441753 Ti\n0.510811 0.616189 0.084212 V\n0.383811 0.489189 0.415788 V\n0.489189 0.383811 0.915788 V\n0.616189 0.510811 0.584212 V\n0.138201 0.049672 0.991398 O\n0.950328 0.861799 0.508602 O\n0.861799 0.950328 0.008602 O\n0.049672 0.138201 0.491398 O\n0.735899 0.557731 0.979742 O\n0.442269 0.264101 0.520258 O\n0.264101 0.442269 0.020258 O\n0.557731 0.735899 0.479742 O\n0.640503 0.316447 0.119501 O\n0.683553 0.359497 0.380499 O\n0.359497 0.683553 0.880499 O\n0.316447 0.640503 0.619501 O\n0.793245 0.793419 0.337537 O\n0.206581 0.206755 0.162463 O\n0.206755 0.206581 0.662463 O\n0.793419 0.793245 0.837537 O\n0.188036 0.811964 0.250000 O\n0.811964 0.188036 0.750000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 3.443752325155587,
"density_atomic": 0.07454649819672647,
"volume": 375.60449755947826,
"volume_molar": 8.078368408543767,
"formula_full": "Ti6 V4 O18",
"formula_reduced": "Ti3V2O9",
"formula_anonymous": "A2B3C9",
"energy": -252.20463364,
"energy_per_atom": -9.007308344285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.03863364,
"band_gap": 0.5770999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9994589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.230000Z",
"spacegroup": 15
},
{
"id": "mp-1200877",
"created_at": "2022-09-04T14:39:22.733541Z",
"structure_string": "Ho4 Fe20 P12\n1.0\n0.000000 3.645132 0.000000\n0.000000 0.000000 10.284661\n11.814605 0.000000 0.000000\nHo Fe P\n4 20 12\ndirect\n0.250000 0.581223 0.704813 Ho\n0.250000 0.918777 0.204813 Ho\n0.750000 0.418777 0.295187 Ho\n0.750000 0.081223 0.795187 Ho\n0.250000 0.707737 0.988121 Fe\n0.250000 0.792263 0.488121 Fe\n0.750000 0.292263 0.011879 Fe\n0.750000 0.207737 0.511879 Fe\n0.250000 0.405285 0.490325 Fe\n0.250000 0.094715 0.990325 Fe\n0.750000 0.594715 0.509675 Fe\n0.750000 0.905285 0.009675 Fe\n0.250000 0.219205 0.176751 Fe\n0.250000 0.280795 0.676751 Fe\n0.750000 0.780795 0.823249 Fe\n0.750000 0.719205 0.323249 Fe\n0.250000 0.876509 0.700804 Fe\n0.250000 0.623491 0.200804 Fe\n0.750000 0.123491 0.299196 Fe\n0.750000 0.376509 0.799196 Fe\n0.250000 0.463229 0.932702 Fe\n0.250000 0.036771 0.432702 Fe\n0.750000 0.536771 0.067298 Fe\n0.750000 0.963229 0.567298 Fe\n0.250000 0.421584 0.112779 P\n0.250000 0.078416 0.612779 P\n0.750000 0.578416 0.887221 P\n0.750000 0.921584 0.387221 P\n0.250000 0.265995 0.871719 P\n0.250000 0.234005 0.371719 P\n0.750000 0.734005 0.128281 P\n0.750000 0.765995 0.628281 P\n0.250000 0.600447 0.395725 P\n0.250000 0.899553 0.895725 P\n0.750000 0.399553 0.604275 P\n0.750000 0.100447 0.104275 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"P"
],
"chemical_system": "Fe-Ho-P",
"density": 8.054208668539776,
"density_atomic": 0.08127931845947586,
"volume": 442.91709972874384,
"volume_molar": 7.40919199882626,
"formula_full": "Ho4 Fe20 P12",
"formula_reduced": "HoFe5P3",
"formula_anonymous": "AB3C5",
"energy": -279.52203159,
"energy_per_atom": -7.7645008775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.52203159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0444782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.351000Z",
"spacegroup": 62
},
{
"id": "mp-697915",
"created_at": "2022-09-04T14:39:22.752527Z",
"structure_string": "Yb9 H24\n1.0\n5.717542 3.305714 0.000000\n-5.717542 3.305714 0.000000\n0.000000 0.026991 9.380911\nYb H\n9 24\ndirect\n0.000000 0.000000 0.000000 Yb\n0.636633 0.363367 0.000000 Yb\n0.363367 0.636633 0.000000 Yb\n0.667895 0.990482 0.665041 Yb\n0.990482 0.667895 0.665041 Yb\n0.339253 0.339253 0.670078 Yb\n0.332105 0.009518 0.334959 Yb\n0.009518 0.332105 0.334959 Yb\n0.660747 0.660747 0.329922 Yb\n0.990678 0.990678 0.249122 H\n0.009322 0.009322 0.750878 H\n0.670829 0.318976 0.759320 H\n0.318976 0.670829 0.759320 H\n0.329171 0.681024 0.240680 H\n0.681024 0.329171 0.240680 H\n0.666476 0.998854 0.419648 H\n0.998854 0.666476 0.419648 H\n0.334923 0.334923 0.421165 H\n0.333524 0.001146 0.580352 H\n0.001146 0.333524 0.580352 H\n0.665077 0.665077 0.578835 H\n0.672605 0.014303 0.960489 H\n0.014303 0.672605 0.960489 H\n0.312070 0.312070 0.903790 H\n0.327395 0.985697 0.039511 H\n0.985697 0.327395 0.039511 H\n0.687930 0.687930 0.096210 H\n0.673490 0.015195 0.052644 H\n0.015195 0.673490 0.052644 H\n0.312829 0.312829 0.132530 H\n0.326510 0.984805 0.947356 H\n0.984805 0.326510 0.947356 H\n0.687171 0.687171 0.867470 H\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Yb",
"H"
],
"chemical_system": "H-Yb",
"density": 7.405979844800982,
"density_atomic": 0.09306026564938895,
"volume": 354.60891681020775,
"volume_molar": 6.4712267023703065,
"formula_full": "Yb9 H24",
"formula_reduced": "Yb3H8",
"formula_anonymous": "A3B8",
"energy": -111.7892796,
"energy_per_atom": -3.387553927272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.4932796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.008000Z",
"spacegroup": 12
},
{
"id": "mp-1196278",
"created_at": "2022-09-04T14:39:22.754805Z",
"structure_string": "Sm8 Fe56 C4\n1.0\n8.729003 0.000000 0.000000\n0.000000 8.729003 0.000000\n0.000000 0.000000 11.829893\nSm Fe C\n8 56 4\ndirect\n0.239405 0.760595 0.500000 Sm\n0.760595 0.239405 0.500000 Sm\n0.260595 0.260595 0.000000 Sm\n0.739405 0.739405 0.000000 Sm\n0.643445 0.643445 0.500000 Sm\n0.356555 0.356555 0.500000 Sm\n0.856555 0.143445 0.000000 Sm\n0.143445 0.856555 0.000000 Sm\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.107167 Fe\n0.000000 0.000000 0.607167 Fe\n0.500000 0.500000 0.892833 Fe\n0.000000 0.000000 0.392833 Fe\n0.183399 0.816601 0.254731 Fe\n0.816601 0.183399 0.254731 Fe\n0.316601 0.316601 0.754731 Fe\n0.683399 0.683399 0.754731 Fe\n0.816601 0.183399 0.745269 Fe\n0.183399 0.816601 0.745269 Fe\n0.683399 0.683399 0.245269 Fe\n0.316601 0.316601 0.245269 Fe\n0.402556 0.597444 0.293946 Fe\n0.597444 0.402556 0.293946 Fe\n0.097444 0.097444 0.793946 Fe\n0.902556 0.902556 0.793946 Fe\n0.597444 0.402556 0.706054 Fe\n0.402556 0.597444 0.706054 Fe\n0.902556 0.902556 0.206054 Fe\n0.097444 0.097444 0.206054 Fe\n0.141012 0.535799 0.323721 Fe\n0.858988 0.464201 0.323721 Fe\n0.358988 0.035799 0.823721 Fe\n0.641012 0.964201 0.823721 Fe\n0.858988 0.464201 0.676279 Fe\n0.141012 0.535799 0.676279 Fe\n0.641012 0.964201 0.176279 Fe\n0.358988 0.035799 0.176279 Fe\n0.535799 0.141012 0.323721 Fe\n0.464201 0.858988 0.323721 Fe\n0.035799 0.358988 0.823721 Fe\n0.964201 0.641012 0.823721 Fe\n0.464201 0.858988 0.676279 Fe\n0.535799 0.141012 0.676279 Fe\n0.964201 0.641012 0.176279 Fe\n0.035799 0.358988 0.176279 Fe\n0.934797 0.725849 0.378711 Fe\n0.065203 0.274151 0.378711 Fe\n0.565203 0.225849 0.878711 Fe\n0.434797 0.774151 0.878711 Fe\n0.065203 0.274151 0.621289 Fe\n0.934797 0.725849 0.621289 Fe\n0.434797 0.774151 0.121289 Fe\n0.565203 0.225849 0.121289 Fe\n0.725849 0.934797 0.378711 Fe\n0.274151 0.065203 0.378711 Fe\n0.225849 0.565203 0.878711 Fe\n0.774151 0.434797 0.878711 Fe\n0.274151 0.065203 0.621289 Fe\n0.725849 0.934797 0.621289 Fe\n0.774151 0.434797 0.121289 Fe\n0.225849 0.565203 0.121289 Fe\n0.873143 0.873143 0.500000 C\n0.126857 0.126857 0.500000 C\n0.626857 0.373143 0.000000 C\n0.373143 0.626857 0.000000 C\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"C"
],
"chemical_system": "C-Fe-Sm",
"density": 8.065640068887838,
"density_atomic": 0.0754395016310299,
"volume": 901.3845336967355,
"volume_molar": 7.982741971777505,
"formula_full": "Sm8 Fe56 C4",
"formula_reduced": "Sm2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -551.38350614,
"energy_per_atom": -8.10858097264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.38350614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.9485031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.040000Z",
"spacegroup": 136
},
{
"id": "mp-1213000",
"created_at": "2022-09-04T14:39:21.638676Z",
"structure_string": "Eu2 Ag2 W4 O16\n1.0\n5.527622 5.145236 0.000000\n-5.527622 5.145236 0.000000\n0.000000 4.542716 5.926871\nEu Ag W O\n2 2 4 16\ndirect\n0.699172 0.300828 0.000000 Eu\n0.300828 0.699172 0.000000 Eu\n0.691568 0.691568 0.485727 Ag\n0.308432 0.308432 0.514273 Ag\n0.212041 0.212041 0.033042 W\n0.787959 0.787959 0.966958 W\n0.836243 0.163757 0.500000 W\n0.163757 0.836243 0.500000 W\n0.345994 0.099905 0.245527 O\n0.654006 0.900095 0.754473 O\n0.900095 0.654006 0.754473 O\n0.099905 0.345994 0.245527 O\n0.684212 0.214543 0.360116 O\n0.315788 0.785457 0.639884 O\n0.785457 0.315788 0.639884 O\n0.214543 0.684212 0.360116 O\n0.699796 0.952531 0.085463 O\n0.300204 0.047469 0.914537 O\n0.047469 0.300204 0.914537 O\n0.952531 0.699796 0.085463 O\n0.978055 0.978055 0.342996 O\n0.021945 0.021945 0.657004 O\n0.558580 0.558580 0.137452 O\n0.441420 0.441420 0.862548 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Eu",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Eu-O-W",
"density": 7.442497695964133,
"density_atomic": 0.07118887584141802,
"volume": 337.1313244707355,
"volume_molar": 8.45938454403334,
"formula_full": "Eu2 Ag2 W4 O16",
"formula_reduced": "EuAg(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -209.83801338,
"energy_per_atom": -8.7432505575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.09401338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.472000Z",
"spacegroup": 12
},
{
"id": "mp-1021522",
"created_at": "2022-09-04T14:39:23.070168Z",
"structure_string": "V8 O16\n1.0\n5.150443 0.000000 0.000000\n0.000000 5.483638 0.000000\n0.000000 0.092720 9.218271\nV O\n8 16\ndirect\n0.868815 0.110304 0.630447 V\n0.142849 0.402394 0.126728 V\n0.642849 0.597606 0.373272 V\n0.368815 0.889696 0.869553 V\n0.131185 0.889696 0.369553 V\n0.857151 0.597606 0.873272 V\n0.357151 0.402394 0.626728 V\n0.631185 0.110304 0.130447 V\n0.171076 0.150305 0.515287 O\n0.813409 0.355360 0.004095 O\n0.313409 0.644640 0.495905 O\n0.671076 0.849695 0.984713 O\n0.828924 0.849695 0.484713 O\n0.186591 0.644640 0.995905 O\n0.686591 0.355360 0.504095 O\n0.328924 0.150305 0.015287 O\n0.545407 0.112774 0.725250 O\n0.461451 0.388671 0.230373 O\n0.961451 0.611329 0.269627 O\n0.045407 0.887226 0.774750 O\n0.454593 0.887226 0.274750 O\n0.538549 0.611329 0.769627 O\n0.038549 0.388671 0.730373 O\n0.954593 0.112774 0.225250 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.231962906701165,
"density_atomic": 0.09218248423526464,
"volume": 260.3531484218641,
"volume_molar": 6.532847112940155,
"formula_full": "V8 O16",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -210.56795961,
"energy_per_atom": -8.77366498375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.97595961,
"band_gap": 0.6415000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.256000Z",
"spacegroup": 14
}
]
}