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_stable&page=10246",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10244",
"results": [
{
"id": "mp-1218091",
"created_at": "2022-09-04T14:40:20.768116Z",
"structure_string": "Sr2 Pr2 Co4 O12\n1.0\n5.489401 0.000000 0.000000\n0.000000 5.551579 0.000000\n0.000000 5.435582 7.553714\nSr Pr Co O\n2 2 4 12\ndirect\n0.761874 0.248270 0.250999 Sr\n0.238126 0.248270 0.750999 Sr\n0.728894 0.759176 0.749251 Pr\n0.271106 0.759176 0.249251 Pr\n0.752177 0.999978 0.000056 Co\n0.247823 0.999978 0.500056 Co\n0.754149 0.499959 0.500053 Co\n0.245851 0.499959 0.000053 Co\n0.015573 0.185257 0.033804 O\n0.984427 0.185257 0.533804 O\n0.497879 0.799325 0.969157 O\n0.502121 0.799325 0.469157 O\n0.743640 0.698236 0.254209 O\n0.256360 0.698236 0.754209 O\n0.751627 0.319455 0.745979 O\n0.248373 0.319455 0.245979 O\n0.027003 0.772233 0.465882 O\n0.972997 0.772233 0.965882 O\n0.485160 0.218112 0.530610 O\n0.514840 0.218112 0.030610 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Co",
"O"
],
"chemical_system": "Co-O-Pr-Sr",
"density": 6.3823821981894,
"density_atomic": 0.08688163332575023,
"volume": 230.19825059012032,
"volume_molar": 6.931431338797288,
"formula_full": "Sr2 Pr2 Co4 O12",
"formula_reduced": "SrPr(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -145.94458756999998,
"energy_per_atom": -7.297229378499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.14858757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.182000Z",
"spacegroup": 7
},
{
"id": "mp-561712",
"created_at": "2022-09-04T14:40:20.769717Z",
"structure_string": "Cs4 Er4 P16 O48\n1.0\n8.922949 0.000000 0.000000\n0.000000 10.377169 0.000000\n0.000000 7.134552 10.804604\nCs Er P O\n4 4 16 48\ndirect\n0.065051 0.781643 0.039429 Cs\n0.565051 0.218357 0.460571 Cs\n0.934949 0.218357 0.960571 Cs\n0.434949 0.781643 0.539429 Cs\n0.726199 0.684170 0.819115 Er\n0.773801 0.684170 0.319115 Er\n0.226199 0.315830 0.680885 Er\n0.273801 0.315830 0.180885 Er\n0.111786 0.200792 0.472524 P\n0.672241 0.330138 0.129579 P\n0.827759 0.330138 0.629579 P\n0.089483 0.608547 0.743759 P\n0.972691 0.031795 0.712501 P\n0.327759 0.669862 0.870421 P\n0.172241 0.669862 0.370421 P\n0.611786 0.799208 0.027476 P\n0.410517 0.608547 0.243759 P\n0.472691 0.968205 0.787499 P\n0.910517 0.391453 0.256241 P\n0.527309 0.031795 0.212501 P\n0.888214 0.799208 0.527476 P\n0.027309 0.968205 0.287499 P\n0.589483 0.391453 0.756241 P\n0.388214 0.200792 0.972524 P\n0.214171 0.165114 0.399342 O\n0.339940 0.839384 0.849463 O\n0.327208 0.296390 0.017194 O\n0.839940 0.160616 0.650537 O\n0.660060 0.160616 0.150537 O\n0.208294 0.715130 0.760025 O\n0.743449 0.434426 0.005625 O\n0.826866 0.524086 0.244231 O\n0.544593 0.577155 0.324319 O\n0.955407 0.577155 0.824319 O\n0.243449 0.565574 0.494375 O\n0.904003 0.874974 0.792069 O\n0.455407 0.422845 0.675681 O\n0.915598 0.919989 0.227692 O\n0.045717 0.728642 0.600474 O\n0.827208 0.703610 0.482806 O\n0.291706 0.715130 0.260025 O\n0.027061 0.627900 0.338109 O\n0.954153 0.957156 0.407510 O\n0.084402 0.080011 0.772308 O\n0.791706 0.284870 0.239975 O\n0.672792 0.703610 0.982806 O\n0.454283 0.728642 0.100474 O\n0.160060 0.839384 0.349463 O\n0.673134 0.524086 0.744231 O\n0.326866 0.475914 0.255769 O\n0.173134 0.475914 0.755769 O\n0.545847 0.957156 0.907510 O\n0.172792 0.296390 0.517194 O\n0.044593 0.422845 0.175681 O\n0.972939 0.372100 0.661891 O\n0.045847 0.042844 0.592490 O\n0.415598 0.080011 0.272308 O\n0.756551 0.434426 0.505625 O\n0.954283 0.271358 0.399526 O\n0.256551 0.565574 0.994375 O\n0.285829 0.165114 0.899342 O\n0.785829 0.834886 0.600658 O\n0.095997 0.125026 0.207931 O\n0.527061 0.372100 0.161891 O\n0.404003 0.125026 0.707931 O\n0.708294 0.284870 0.739975 O\n0.714171 0.834886 0.100658 O\n0.584402 0.919989 0.727692 O\n0.595997 0.874974 0.292069 O\n0.472939 0.627900 0.838109 O\n0.545717 0.271358 0.899526 O\n0.454153 0.042844 0.092490 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cs",
"Er",
"P",
"O"
],
"chemical_system": "Cs-Er-O-P",
"density": 4.090067896881517,
"density_atomic": 0.07196748764654887,
"volume": 1000.45176446357,
"volume_molar": 8.36786298498609,
"formula_full": "Cs4 Er4 P16 O48",
"formula_reduced": "CsEr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.22067258,
"energy_per_atom": -7.725287119166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.24467258,
"band_gap": 5.5882,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.301000Z",
"spacegroup": 14
},
{
"id": "mp-1209429",
"created_at": "2022-09-04T14:40:20.775309Z",
"structure_string": "Pr3 Si6 Pd20\n1.0\n0.000000 6.219603 6.219603\n6.219603 0.000000 6.219603\n6.219603 6.219603 0.000000\nPr Si Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Pr\n0.732906 0.267094 0.267094 Si\n0.267094 0.732906 0.732906 Si\n0.267094 0.732906 0.267094 Si\n0.732906 0.267094 0.732906 Si\n0.267094 0.267094 0.732906 Si\n0.732906 0.732906 0.267094 Si\n0.385477 0.385477 0.385477 Pd\n0.614523 0.614523 0.614523 Pd\n0.385477 0.385477 0.843570 Pd\n0.385477 0.843570 0.385477 Pd\n0.614523 0.614523 0.156430 Pd\n0.614523 0.156430 0.614523 Pd\n0.843570 0.385477 0.385477 Pd\n0.156430 0.614523 0.614523 Pd\n0.347105 0.000000 0.000000 Pd\n0.652895 0.000000 0.000000 Pd\n0.000000 0.347105 0.652895 Pd\n0.000000 0.652895 0.347105 Pd\n0.000000 0.347105 0.000000 Pd\n0.652895 0.000000 0.347105 Pd\n0.000000 0.652895 0.000000 Pd\n0.347105 0.000000 0.652895 Pd\n0.000000 0.000000 0.347105 Pd\n0.000000 0.000000 0.652895 Pd\n0.652895 0.347105 0.000000 Pd\n0.347105 0.652895 0.000000 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Pd"
],
"chemical_system": "Pd-Pr-Si",
"density": 9.38516434543486,
"density_atomic": 0.06026706045493834,
"volume": 481.19154611304276,
"volume_molar": 9.992424907637153,
"formula_full": "Pr3 Si6 Pd20",
"formula_reduced": "Pr3(Si3Pd10)2",
"formula_anonymous": "A3B6C20",
"energy": -173.52819876,
"energy_per_atom": -5.983730991724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.52819876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0423632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.577000Z",
"spacegroup": 225
},
{
"id": "mp-1212136",
"created_at": "2022-09-04T14:40:20.777494Z",
"structure_string": "K3 Au1 F12\n1.0\n-0.855432 -1.481652 -6.926274\n-3.524259 -6.104194 -3.456228\n-4.377630 6.596889 1.728114\nK Au F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.707423 0.517686 0.890496 F\n0.292577 0.482314 0.109504 F\n0.646345 0.896331 0.416903 F\n0.292577 0.372810 0.890496 F\n0.353655 0.103669 0.583097 F\n0.707423 0.627190 0.109504 F\n0.187126 0.906679 0.802646 F\n0.353655 0.520571 0.416903 F\n0.812874 0.093321 0.197354 F\n0.646345 0.479429 0.583097 F\n0.812874 0.895968 0.802646 F\n0.187126 0.104032 0.197354 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Au",
"F"
],
"chemical_system": "Au-F-K",
"density": 2.9600253716510188,
"density_atomic": 0.052598446721389636,
"volume": 304.1914922840004,
"volume_molar": 11.449274903304401,
"formula_full": "K3 Au1 F12",
"formula_reduced": "K3AuF12",
"formula_anonymous": "AB3C12",
"energy": -55.80159048,
"energy_per_atom": -3.487599405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.25759048,
"band_gap": 0.7448999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0022883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.836000Z",
"spacegroup": 12
},
{
"id": "mp-1222330",
"created_at": "2022-09-04T14:40:20.780438Z",
"structure_string": "Lu1 Fe1 Cu1 O4\n1.0\n8.097532 -1.753077 0.000000\n8.097532 1.753077 0.000000\n7.717999 0.000000 3.012605\nLu Fe Cu O\n1 1 1 4\ndirect\n0.004635 0.004635 0.004635 Lu\n0.212396 0.212396 0.212396 Fe\n0.788275 0.788275 0.788275 Cu\n0.707554 0.707554 0.707554 O\n0.292760 0.292760 0.292760 O\n0.874418 0.874418 0.874418 O\n0.129372 0.129372 0.129372 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Lu",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Lu-O",
"density": 6.957247284112161,
"density_atomic": 0.0818412373716806,
"volume": 85.53145363882535,
"volume_molar": 7.358320760291722,
"formula_full": "Lu1 Fe1 Cu1 O4",
"formula_reduced": "LuFeCuO4",
"formula_anonymous": "ABCD4",
"energy": -52.63579868,
"energy_per_atom": -7.519399811428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.63179868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0030234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.423000Z",
"spacegroup": 160
},
{
"id": "mp-9791",
"created_at": "2022-09-04T14:40:20.781875Z",
"structure_string": "Tl3 As1 S3\n1.0\n3.738491 -4.934354 0.000000\n3.738491 4.934354 0.000000\n-2.774257 0.000000 5.534227\nTl As S\n3 1 3\ndirect\n0.011089 0.613631 0.011089 Tl\n0.011089 0.011089 0.613631 Tl\n0.613631 0.011089 0.011089 Tl\n0.436533 0.436533 0.436533 As\n0.421414 0.059829 0.421414 S\n0.421414 0.421414 0.059829 S\n0.059829 0.421414 0.421414 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"As",
"S"
],
"chemical_system": "As-S-Tl",
"density": 6.378215000481487,
"density_atomic": 0.03428344316708898,
"volume": 204.1801917585623,
"volume_molar": 17.565740788197914,
"formula_full": "Tl3 As1 S3",
"formula_reduced": "Tl3AsS3",
"formula_anonymous": "AB3C3",
"energy": -27.82793361,
"energy_per_atom": -3.975419087142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.31893361,
"band_gap": 1.2156000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.142000Z",
"spacegroup": 160
},
{
"id": "mp-1222434",
"created_at": "2022-09-04T14:40:20.786117Z",
"structure_string": "Lu3 Bi1 Ru4 O14\n1.0\n6.224357 -3.598721 0.000000\n6.224357 3.598721 0.000000\n4.143694 0.000000 5.875647\nLu Bi Ru O\n3 1 4 14\ndirect\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.131115 0.131115 0.131115 O\n0.868885 0.868885 0.868885 O\n0.411778 0.411778 0.838346 O\n0.838346 0.411778 0.411778 O\n0.411778 0.838346 0.411778 O\n0.836246 0.836246 0.417641 O\n0.417641 0.836246 0.836246 O\n0.836246 0.417641 0.836246 O\n0.588222 0.588222 0.161654 O\n0.161654 0.588222 0.588222 O\n0.588222 0.161654 0.588222 O\n0.163754 0.163754 0.582359 O\n0.582359 0.163754 0.163754 O\n0.163754 0.582359 0.163754 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Lu",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Lu-O-Ru",
"density": 8.593035874574705,
"density_atomic": 0.08357845083677373,
"volume": 263.22574515009086,
"volume_molar": 7.205374949771522,
"formula_full": "Lu3 Bi1 Ru4 O14",
"formula_reduced": "Lu3Bi(Ru2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -175.28285197,
"energy_per_atom": -7.967402362272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.66485197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0556715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.507000Z",
"spacegroup": 166
},
{
"id": "mp-1210717",
"created_at": "2022-09-04T14:40:20.790271Z",
"structure_string": "Mg1 Cu2 Te1 O12\n1.0\n-2.644258 -4.579988 0.000000\n-2.644258 4.579988 0.000000\n0.000000 0.000000 -8.587112\nMg Cu Te O\n1 2 1 12\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n0.000000 0.000000 0.000000 Te\n0.575573 0.575573 0.558770 O\n0.424427 0.424427 0.441230 O\n0.000000 0.424427 0.558770 O\n0.000000 0.575573 0.441230 O\n0.424427 0.000000 0.558770 O\n0.575573 0.000000 0.441230 O\n0.682380 0.682380 0.880767 O\n0.317620 0.317620 0.119233 O\n0.000000 0.317620 0.880767 O\n0.000000 0.682380 0.119233 O\n0.317620 0.000000 0.880767 O\n0.682380 0.000000 0.119233 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mg-O-Te",
"density": 3.760237786423788,
"density_atomic": 0.07692627313369552,
"volume": 207.99135780557688,
"volume_molar": 7.82845770980443,
"formula_full": "Mg1 Cu2 Te1 O12",
"formula_reduced": "MgCu2TeO12",
"formula_anonymous": "ABC2D12",
"energy": -81.1211864,
"energy_per_atom": -5.07007415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.1891864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.231000Z",
"spacegroup": 162
},
{
"id": "mp-1019253",
"created_at": "2022-09-04T14:40:20.795752Z",
"structure_string": "Sm2 Se4\n1.0\n4.124373 0.000000 0.000000\n0.000000 4.124373 0.000000\n0.000000 0.000000 8.520920\nSm Se\n2 4\ndirect\n0.000000 0.500000 0.725750 Sm\n0.500000 0.000000 0.274250 Sm\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.367782 Se\n0.500000 0.000000 0.632218 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"Se"
],
"chemical_system": "Se-Sm",
"density": 7.063534738157505,
"density_atomic": 0.04139509582623037,
"volume": 144.94470613589078,
"volume_molar": 14.547957046119501,
"formula_full": "Sm2 Se4",
"formula_reduced": "SmSe2",
"formula_anonymous": "AB2",
"energy": -34.87741294,
"energy_per_atom": -5.8129021566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.98941294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.148000Z",
"spacegroup": 129
},
{
"id": "mp-1204365",
"created_at": "2022-09-04T14:40:20.797959Z",
"structure_string": "Ho4 I4 O36\n1.0\n10.791997 0.000000 0.000000\n0.000000 6.649956 0.000000\n0.000000 5.357367 8.759675\nHo I O\n4 4 36\ndirect\n0.083834 0.226945 0.308953 Ho\n0.583834 0.773055 0.191047 Ho\n0.916166 0.773055 0.691047 Ho\n0.416166 0.226945 0.808953 Ho\n0.327876 0.992380 0.253320 I\n0.827876 0.007620 0.246680 I\n0.672124 0.007620 0.746680 I\n0.172124 0.992380 0.753320 I\n0.426933 0.054886 0.076296 O\n0.926933 0.945114 0.423704 O\n0.573067 0.945114 0.923704 O\n0.073067 0.054886 0.576296 O\n0.458177 0.186210 0.333432 O\n0.958177 0.813790 0.166568 O\n0.541823 0.813790 0.666568 O\n0.041823 0.186210 0.833432 O\n0.225030 0.252836 0.133499 O\n0.725030 0.747164 0.366501 O\n0.774970 0.747164 0.866501 O\n0.274970 0.252836 0.633499 O\n0.208565 0.542029 0.301502 O\n0.708565 0.457971 0.198498 O\n0.791435 0.457971 0.698498 O\n0.291435 0.542029 0.801502 O\n0.052311 0.544003 0.487796 O\n0.552311 0.455997 0.012204 O\n0.947689 0.455997 0.512204 O\n0.447689 0.544003 0.987796 O\n0.941840 0.250881 0.136113 O\n0.441840 0.749119 0.363887 O\n0.058160 0.749119 0.863887 O\n0.558160 0.250881 0.636113 O\n0.723247 0.075642 0.083489 O\n0.223247 0.924358 0.416511 O\n0.276753 0.924358 0.916511 O\n0.776753 0.075642 0.583489 O\n0.701709 0.233715 0.297142 O\n0.201709 0.766285 0.202858 O\n0.298291 0.766285 0.702858 O\n0.798291 0.233715 0.797142 O\n0.443189 0.407413 0.279226 O\n0.943189 0.592587 0.220774 O\n0.556811 0.592587 0.720774 O\n0.056811 0.407413 0.779226 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"I",
"O"
],
"chemical_system": "Ho-I-O",
"density": 4.604866256991569,
"density_atomic": 0.06999130570147402,
"volume": 628.6495095214856,
"volume_molar": 8.604126897825788,
"formula_full": "Ho4 I4 O36",
"formula_reduced": "HoIO9",
"formula_anonymous": "ABC9",
"energy": -236.5425,
"energy_per_atom": -5.375965909090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.74650000000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2347575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.056000Z",
"spacegroup": 14
},
{
"id": "mp-752919",
"created_at": "2022-09-04T14:40:20.922104Z",
"structure_string": "V6 O8 F4\n1.0\n4.645588 0.000000 0.000000\n0.121744 5.584933 0.000000\n0.174470 0.487915 7.732939\nV O F\n6 8 4\ndirect\n0.509461 0.832351 0.656530 V\n0.475288 0.509287 0.988361 V\n0.505692 0.181558 0.352692 V\n0.005350 0.337832 0.670743 V\n0.968084 0.645408 0.318454 V\n0.017539 0.988658 0.999656 V\n0.807264 0.371598 0.436371 O\n0.796387 0.697591 0.098232 O\n0.690059 0.537163 0.770276 O\n0.713664 0.862310 0.428702 O\n0.305293 0.132223 0.576031 O\n0.291845 0.473750 0.233235 O\n0.305804 0.795803 0.892996 O\n0.203208 0.298363 0.911518 O\n0.805107 0.035726 0.771660 F\n0.697378 0.200263 0.103057 F\n0.207605 0.963384 0.235512 F\n0.194971 0.636734 0.555973 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.2180089574404365,
"density_atomic": 0.08971586776138374,
"volume": 200.6334046489345,
"volume_molar": 6.712458910855122,
"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -150.28307246,
"energy_per_atom": -8.349059581111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.73907246,
"band_gap": 0.4095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.083000Z",
"spacegroup": 1
},
{
"id": "mp-758404",
"created_at": "2022-09-04T14:40:20.807900Z",
"structure_string": "Li14 V4 P14 O48\n1.0\n5.203553 0.000000 0.000000\n0.000000 11.736128 0.000000\n0.000000 1.797105 15.082604\nLi V P O\n14 4 14 48\ndirect\n0.260382 0.483740 0.049663 Li\n0.208119 0.116468 0.135584 Li\n0.739618 0.983740 0.049663 Li\n0.791881 0.616468 0.135584 Li\n0.841839 0.437253 0.408729 Li\n0.158161 0.937253 0.408729 Li\n0.288357 0.250000 0.500000 Li\n0.711643 0.750000 0.500000 Li\n0.841839 0.062747 0.591271 Li\n0.158161 0.562747 0.591271 Li\n0.208119 0.383532 0.864416 Li\n0.260382 0.016260 0.950337 Li\n0.791881 0.883532 0.864416 Li\n0.739618 0.516260 0.950337 Li\n0.362474 0.310867 0.278520 V\n0.637526 0.810867 0.278520 V\n0.362474 0.189133 0.721480 V\n0.637526 0.689133 0.721480 V\n0.568006 0.250000 0.000000 P\n0.431994 0.750000 0.000000 P\n0.875973 0.342133 0.140723 P\n0.124027 0.842133 0.140723 P\n0.611180 0.047579 0.278382 P\n0.388820 0.547579 0.278382 P\n0.849899 0.196520 0.391609 P\n0.150101 0.696520 0.391609 P\n0.849899 0.303480 0.608391 P\n0.150101 0.803480 0.608391 P\n0.611180 0.452421 0.721618 P\n0.388820 0.952421 0.721618 P\n0.875973 0.157867 0.859277 P\n0.124027 0.657867 0.859277 P\n0.423368 0.137494 0.014973 O\n0.576632 0.637494 0.014973 O\n0.761594 0.244471 0.081991 O\n0.893488 0.455419 0.080169 O\n0.238406 0.744471 0.081991 O\n0.106512 0.955419 0.080169 O\n0.134394 0.284863 0.167886 O\n0.716274 0.984411 0.203669 O\n0.697075 0.347661 0.217435 O\n0.865606 0.784863 0.167886 O\n0.283726 0.484411 0.203669 O\n0.408387 0.138540 0.249424 O\n0.302925 0.847661 0.217435 O\n0.591613 0.638540 0.249424 O\n0.859897 0.110436 0.314525 O\n0.140103 0.610436 0.314525 O\n0.032301 0.296779 0.359673 O\n0.479639 0.454167 0.351721 O\n0.565390 0.234912 0.396488 O\n0.967699 0.796779 0.359673 O\n0.520361 0.954167 0.351721 O\n0.434610 0.734912 0.396488 O\n0.952925 0.126829 0.474286 O\n0.047075 0.626829 0.474286 O\n0.952925 0.373171 0.525714 O\n0.047075 0.873171 0.525714 O\n0.565390 0.265088 0.603512 O\n0.479639 0.045833 0.648279 O\n0.032301 0.203221 0.640327 O\n0.434610 0.765088 0.603512 O\n0.520361 0.545833 0.648279 O\n0.967699 0.703221 0.640327 O\n0.859897 0.389564 0.685475 O\n0.140103 0.889564 0.685475 O\n0.408387 0.361460 0.750576 O\n0.697075 0.152339 0.782565 O\n0.591613 0.861460 0.750576 O\n0.716274 0.515589 0.796331 O\n0.134394 0.215137 0.832114 O\n0.302925 0.652339 0.782565 O\n0.283726 0.015589 0.796331 O\n0.865606 0.715137 0.832114 O\n0.893488 0.044581 0.919831 O\n0.761594 0.255529 0.918009 O\n0.106512 0.544581 0.919831 O\n0.238406 0.755529 0.918009 O\n0.423368 0.362506 0.985027 O\n0.576632 0.862506 0.985027 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7087885776091642,
"density_atomic": 0.08685380284194082,
"volume": 921.0880512116024,
"volume_molar": 6.933652370937949,
"formula_full": "Li14 V4 P14 O48",
"formula_reduced": "Li7V2P7O24",
"formula_anonymous": "A2B7C7D24",
"energy": -589.38764122,
"energy_per_atom": -7.367345515249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.61164122,
"band_gap": 2.5942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.803000Z",
"spacegroup": 13
}
]
}