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=density_atomic&page=10141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10139",
"results": [
{
"id": "mp-1367721",
"created_at": "2022-09-04T14:47:21.900632Z",
"structure_string": "Li4 Fe2 P4 O14\n1.0\n5.341402 0.000000 0.000000\n-2.002533 6.250324 0.000000\n-0.741697 -3.402421 8.207189\nLi Fe P O\n4 2 4 14\ndirect\n0.104921 0.756284 0.001947 Li\n0.577898 0.462337 0.750549 Li\n0.422102 0.537663 0.249451 Li\n0.895079 0.243716 0.998053 Li\n0.743771 0.239866 0.364574 Fe\n0.256229 0.760134 0.635426 Fe\n0.846061 0.758066 0.391297 P\n0.698255 0.817430 0.883722 P\n0.301745 0.182570 0.116278 P\n0.153939 0.241934 0.608703 P\n0.729230 0.558235 0.333434 O\n0.646222 0.886338 0.417198 O\n0.435771 0.724406 0.842499 O\n0.101969 0.309226 0.153568 O\n0.361674 0.170902 0.944836 O\n0.074591 0.307975 0.462583 O\n0.868057 0.080450 0.765809 O\n0.131943 0.919550 0.234191 O\n0.925409 0.692025 0.537417 O\n0.638326 0.829098 0.055164 O\n0.898031 0.690774 0.846432 O\n0.564229 0.275594 0.157501 O\n0.353778 0.113662 0.582802 O\n0.270770 0.441765 0.666566 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9534491904014053,
"density_atomic": 0.0875909046269506,
"volume": 274.0010518468319,
"volume_molar": 6.875303760873665,
"formula_full": "Li4 Fe2 P4 O14",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -120.50122394,
"energy_per_atom": -5.020884330833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.37122394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3300567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.336000Z",
"spacegroup": 2
},
{
"id": "mp-815",
"created_at": "2022-09-04T14:42:25.166348Z",
"structure_string": "Ga1 Ni3\n1.0\n3.574376 0.000000 0.000000\n0.000000 3.574376 0.000000\n0.000000 0.000000 3.574376\nGa Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni",
"density": 8.937908899438025,
"density_atomic": 0.08759095977769754,
"volume": 45.666813220814625,
"volume_molar": 6.875299431909365,
"formula_full": "Ga1 Ni3",
"formula_reduced": "GaNi3",
"formula_anonymous": "AB3",
"energy": -21.52933157,
"energy_per_atom": -5.3823328925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.52933157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8150023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.816000Z",
"spacegroup": 221
},
{
"id": "mp-625231",
"created_at": "2022-09-04T14:39:57.758206Z",
"structure_string": "P8 H24 O24\n1.0\n7.149440 0.000000 0.000000\n0.000000 7.536093 0.000000\n0.000000 0.000000 11.866111\nP H O\n8 24 24\ndirect\n0.033420 0.511056 0.385911 P\n0.533420 0.488944 0.614089 P\n0.533420 0.988944 0.885911 P\n0.033420 0.011056 0.114089 P\n0.467220 0.578598 0.135701 P\n0.967220 0.421402 0.864299 P\n0.967220 0.921402 0.635701 P\n0.467220 0.078598 0.364299 P\n0.822185 0.730845 0.418345 H\n0.322185 0.269155 0.581655 H\n0.322185 0.769155 0.918345 H\n0.822185 0.230845 0.081655 H\n0.934825 0.339266 0.241331 H\n0.434825 0.660734 0.758669 H\n0.434825 0.160734 0.741331 H\n0.934825 0.839266 0.258669 H\n0.969997 0.508885 0.575226 H\n0.469997 0.491115 0.424774 H\n0.469997 0.991115 0.075226 H\n0.969997 0.008885 0.924774 H\n0.652787 0.460428 0.269005 H\n0.152787 0.539572 0.730995 H\n0.152787 0.039572 0.769005 H\n0.652787 0.960428 0.230995 H\n0.164882 0.559422 0.080621 H\n0.664882 0.440578 0.919379 H\n0.664882 0.940578 0.580621 H\n0.164882 0.059422 0.419379 H\n0.453072 0.305424 0.043399 H\n0.953072 0.694576 0.956601 H\n0.953072 0.194576 0.543399 H\n0.453072 0.805424 0.456601 H\n0.945315 0.716463 0.382245 O\n0.445315 0.283537 0.617755 O\n0.445315 0.783537 0.882245 O\n0.945315 0.216463 0.117755 O\n0.880915 0.404380 0.306873 O\n0.380915 0.595620 0.693127 O\n0.380915 0.095620 0.806873 O\n0.880915 0.904380 0.193127 O\n0.937795 0.442301 0.506053 O\n0.437795 0.557699 0.493947 O\n0.437795 0.057699 0.006053 O\n0.937795 0.942301 0.993947 O\n0.516208 0.476498 0.255402 O\n0.016208 0.523502 0.744598 O\n0.016208 0.023502 0.755402 O\n0.516208 0.976498 0.244598 O\n0.240875 0.560784 0.151178 O\n0.740875 0.439216 0.848822 O\n0.740875 0.939216 0.651178 O\n0.240875 0.060784 0.348822 O\n0.515009 0.422821 0.039428 O\n0.015009 0.577179 0.960572 O\n0.015009 0.077179 0.539428 O\n0.515009 0.922821 0.460572 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"P",
"H",
"O"
],
"chemical_system": "H-O-P",
"density": 1.7037423347821938,
"density_atomic": 0.08759137529370206,
"volume": 639.3323522119247,
"volume_molar": 6.875266816860907,
"formula_full": "P8 H24 O24",
"formula_reduced": "P(HO)3",
"formula_anonymous": "AB3C3",
"energy": -326.3670684,
"energy_per_atom": -5.827983364285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.8790684,
"band_gap": 4.174899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.765000Z",
"spacegroup": 33
},
{
"id": "mp-1227199",
"created_at": "2022-09-04T14:42:03.029018Z",
"structure_string": "Ca1 Pr3 Co4 O12\n1.0\n7.680219 0.000000 0.000000\n0.000000 5.443906 0.000000\n0.000000 0.015896 5.461153\nCa Pr Co O\n1 3 4 12\ndirect\n0.500000 0.491810 0.459454 Ca\n0.500000 0.008568 0.960930 Pr\n0.000000 0.508601 0.538867 Pr\n0.000000 0.993351 0.039389 Pr\n0.253680 0.000686 0.499667 Co\n0.746013 0.500082 0.000993 Co\n0.746320 0.000686 0.499667 Co\n0.253987 0.500082 0.000993 Co\n0.500000 0.570735 0.016904 O\n0.500000 0.919233 0.508880 O\n0.000000 0.434658 0.993066 O\n0.000000 0.070370 0.498608 O\n0.289106 0.282519 0.715292 O\n0.718036 0.210940 0.213404 O\n0.790033 0.723609 0.280308 O\n0.213013 0.783502 0.782288 O\n0.209967 0.723609 0.280308 O\n0.786987 0.783502 0.782288 O\n0.710894 0.282519 0.715292 O\n0.281964 0.210940 0.213404 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Pr",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Pr",
"density": 6.476306499256517,
"density_atomic": 0.08759139237974994,
"volume": 228.33293839297107,
"volume_molar": 6.8752654757344,
"formula_full": "Ca1 Pr3 Co4 O12",
"formula_reduced": "CaPr3(CoO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -151.2649629,
"energy_per_atom": -7.563248145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.4689629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8295645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.268000Z",
"spacegroup": 6
},
{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.169074092449063,
"density_atomic": 0.08759229211464656,
"volume": 547.9934231789989,
"volume_molar": 6.875194854037871,
"formula_full": "Li6 V3 Fe3 P6 O24 F6",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -356.13751223,
"energy_per_atom": -7.419531504791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.00951223,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.331000Z",
"spacegroup": 2
},
{
"id": "mp-1221763",
"created_at": "2022-09-04T14:48:16.709071Z",
"structure_string": "Mn7 Sn1 N2\n1.0\n3.843006 0.000000 0.000000\n0.000000 3.843006 0.000000\n0.000000 0.000000 7.729991\nMn Sn N\n7 1 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.248639 Mn\n0.500000 0.000000 0.751361 Mn\n0.000000 0.500000 0.248639 Mn\n0.000000 0.500000 0.751361 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.253623 N\n0.500000 0.500000 0.746377 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"N"
],
"chemical_system": "Mn-N-Sn",
"density": 7.727862618416184,
"density_atomic": 0.08759491321627987,
"volume": 114.16188032870224,
"volume_molar": 6.8749891276572,
"formula_full": "Mn7 Sn1 N2",
"formula_reduced": "Mn7SnN2",
"formula_anonymous": "AB2C7",
"energy": -86.30963646,
"energy_per_atom": -8.630963646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.58763646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2141057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.580000Z",
"spacegroup": 123
},
{
"id": "mp-772506",
"created_at": "2022-09-04T14:41:09.898627Z",
"structure_string": "Li4 Cr3 Fe2 Sb3 O16\n1.0\n6.089873 -0.020983 0.002141\n-3.063103 5.303616 0.004768\n0.003858 0.011373 9.916566\nLi Cr Fe Sb O\n4 3 2 3 16\ndirect\n0.343560 0.671338 0.903079 Li\n0.016047 0.008272 0.005854 Li\n0.021791 0.011380 0.490912 Li\n0.672349 0.336118 0.368376 Li\n0.167828 0.831792 0.214960 Cr\n0.167795 0.336376 0.215118 Cr\n0.334337 0.167091 0.717002 Cr\n0.308635 0.654758 0.476242 Fe\n0.652719 0.327249 0.014343 Fe\n0.661296 0.830725 0.215237 Sb\n0.829436 0.662244 0.715738 Sb\n0.829455 0.166964 0.715856 Sb\n0.146901 0.839459 0.607828 O\n0.035044 0.518463 0.330138 O\n0.335026 0.668175 0.105528 O\n0.998164 0.998746 0.312863 O\n0.998455 0.998819 0.820478 O\n0.146705 0.307679 0.607812 O\n0.487121 0.967627 0.332713 O\n0.487508 0.519407 0.333188 O\n0.314340 0.155662 0.106512 O\n0.686001 0.842945 0.603858 O\n0.519586 0.487875 0.827653 O\n0.519585 0.031406 0.827676 O\n0.665257 0.332812 0.604305 O\n0.840076 0.689022 0.102614 O\n0.975125 0.487449 0.829655 O\n0.839855 0.150446 0.102305 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Sb",
"O"
],
"chemical_system": "Cr-Fe-Li-O-Sb",
"density": 4.762186939608806,
"density_atomic": 0.08759556646250448,
"volume": 319.6508810977948,
"volume_molar": 6.874937857246227,
"formula_full": "Li4 Cr3 Fe2 Sb3 O16",
"formula_reduced": "Li4Cr3Fe2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -203.44604805,
"energy_per_atom": -7.2659302875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.94504805,
"band_gap": 0.5283999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9996214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.430000Z",
"spacegroup": 8
},
{
"id": "mp-759998",
"created_at": "2022-09-04T14:41:54.852750Z",
"structure_string": "Li4 Nb1 Te3 O12\n1.0\n5.284652 0.000000 0.000000\n0.003720 5.620010 0.000000\n0.027335 0.632255 7.687605\nLi Nb Te O\n4 1 3 12\ndirect\n0.002800 0.415641 0.713176 Li\n0.498437 0.921981 0.206477 Li\n0.997399 0.463756 0.227043 Li\n0.500041 0.960560 0.735659 Li\n0.999685 0.990957 0.997578 Nb\n0.998956 0.996506 0.496787 Te\n0.502769 0.485148 0.996872 Te\n0.500986 0.496579 0.497750 Te\n0.704997 0.176196 0.579001 O\n0.867570 0.007352 0.258009 O\n0.687006 0.833365 0.944440 O\n0.830624 0.698839 0.574692 O\n0.185306 0.702570 0.072382 O\n0.627992 0.520332 0.242986 O\n0.369940 0.509435 0.752907 O\n0.822951 0.319514 0.941078 O\n0.153391 0.313819 0.442284 O\n0.309263 0.187603 0.068672 O\n0.127955 0.016738 0.745503 O\n0.311932 0.840704 0.435500 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 5.057998506342105,
"density_atomic": 0.08759623760265274,
"volume": 228.32030858131657,
"volume_molar": 6.874885183216621,
"formula_full": "Li4 Nb1 Te3 O12",
"formula_reduced": "Li4Nb(TeO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -126.5065854,
"energy_per_atom": -6.32532927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.2625854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.025000Z",
"spacegroup": 1
},
{
"id": "mp-560090",
"created_at": "2022-09-04T14:48:03.474163Z",
"structure_string": "Mn4 Ni12 Te6 Pb2 O36\n1.0\n4.705322 -8.149856 0.000000\n4.705322 8.149856 0.000000\n0.000000 0.000000 8.930882\nMn Ni Te Pb O\n4 12 6 2 36\ndirect\n0.666667 0.333333 0.560510 Mn\n0.333333 0.666667 0.439490 Mn\n0.333333 0.666667 0.060510 Mn\n0.666667 0.333333 0.939490 Mn\n0.988630 0.348693 0.588631 Ni\n0.651307 0.639937 0.911369 Ni\n0.360063 0.011370 0.588631 Ni\n0.348693 0.360063 0.411369 Ni\n0.348693 0.360063 0.088631 Ni\n0.639937 0.988630 0.411369 Ni\n0.011370 0.651307 0.088631 Ni\n0.360063 0.011370 0.911369 Ni\n0.651307 0.639937 0.588631 Ni\n0.639937 0.988630 0.088631 Ni\n0.988630 0.348693 0.911369 Ni\n0.011370 0.651307 0.411369 Ni\n0.362597 0.026114 0.250000 Te\n0.973886 0.336483 0.250000 Te\n0.336483 0.362597 0.750000 Te\n0.026114 0.663517 0.750000 Te\n0.637403 0.973886 0.750000 Te\n0.663517 0.637403 0.250000 Te\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.447637 0.867180 0.250000 O\n0.393444 0.522758 0.586934 O\n0.477242 0.870686 0.586934 O\n0.870686 0.393444 0.413066 O\n0.204958 0.900771 0.408830 O\n0.204958 0.900771 0.091170 O\n0.900771 0.695813 0.908830 O\n0.187741 0.894157 0.750000 O\n0.706416 0.812259 0.750000 O\n0.795042 0.099229 0.591170 O\n0.522758 0.129314 0.413066 O\n0.900771 0.695813 0.591170 O\n0.099229 0.304187 0.091170 O\n0.304187 0.204958 0.591170 O\n0.870686 0.393444 0.086934 O\n0.812259 0.105843 0.250000 O\n0.606556 0.477242 0.413066 O\n0.695813 0.795042 0.408830 O\n0.129314 0.606556 0.586934 O\n0.419543 0.552363 0.250000 O\n0.129314 0.606556 0.913066 O\n0.867180 0.419543 0.750000 O\n0.132820 0.580457 0.250000 O\n0.580457 0.447637 0.750000 O\n0.304187 0.204958 0.908830 O\n0.795042 0.099229 0.908830 O\n0.606556 0.477242 0.086934 O\n0.552363 0.132820 0.750000 O\n0.522758 0.129314 0.086934 O\n0.293584 0.187741 0.250000 O\n0.099229 0.304187 0.408830 O\n0.105843 0.293584 0.750000 O\n0.894157 0.706416 0.250000 O\n0.477242 0.870686 0.913066 O\n0.393444 0.522758 0.913066 O\n0.695813 0.795042 0.091170 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Mn",
"Ni",
"Te",
"Pb",
"O"
],
"chemical_system": "Mn-Ni-O-Pb-Te",
"density": 6.497235169352897,
"density_atomic": 0.08759667455521797,
"volume": 684.9575089997056,
"volume_molar": 6.8748508896919915,
"formula_full": "Mn4 Ni12 Te6 Pb2 O36",
"formula_reduced": "Mn2Ni6Te3PbO18",
"formula_anonymous": "AB2C3D6E18",
"energy": -402.41895533,
"energy_per_atom": -6.706982588833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.52295533,
"band_gap": 1.8032000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.599000Z",
"spacegroup": 176
},
{
"id": "mp-1247674",
"created_at": "2022-09-04T14:47:28.979873Z",
"structure_string": "Ca8 Mn8 O23\n1.0\n7.617236 0.000000 0.000000\n0.000000 7.617236 0.000000\n0.000000 0.000000 7.673206\nCa Mn O\n8 8 23\ndirect\n0.255687 0.255687 0.250000 Ca\n0.264563 0.264563 0.750000 Ca\n0.255687 0.744313 0.250000 Ca\n0.264563 0.735437 0.750000 Ca\n0.744313 0.255687 0.250000 Ca\n0.735437 0.264563 0.750000 Ca\n0.744313 0.744313 0.250000 Ca\n0.735437 0.735437 0.750000 Ca\n0.000000 0.000000 0.991706 Mn\n0.000000 0.000000 0.508294 Mn\n0.000000 0.500000 0.003683 Mn\n0.000000 0.500000 0.496317 Mn\n0.500000 0.000000 0.003683 Mn\n0.500000 0.000000 0.496317 Mn\n0.500000 0.500000 0.001348 Mn\n0.500000 0.500000 0.498652 Mn\n0.000000 0.000000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.250000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.245751 0.000000 0.031786 O\n0.245751 0.000000 0.468214 O\n0.250114 0.500000 0.991434 O\n0.250114 0.500000 0.508566 O\n0.754249 0.000000 0.031786 O\n0.754249 0.000000 0.468214 O\n0.749886 0.500000 0.991434 O\n0.749886 0.500000 0.508566 O\n0.000000 0.245751 0.031786 O\n0.000000 0.245751 0.468214 O\n0.000000 0.754249 0.031786 O\n0.000000 0.754249 0.468214 O\n0.500000 0.250114 0.991434 O\n0.500000 0.250114 0.508566 O\n0.500000 0.749886 0.991434 O\n0.500000 0.749886 0.508566 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.207562944556542,
"density_atomic": 0.08759774507121022,
"volume": 445.21693986866904,
"volume_molar": 6.874766873398926,
"formula_full": "Ca8 Mn8 O23",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -299.07258597,
"energy_per_atom": -7.668527845384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.92758597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9999968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.362000Z",
"spacegroup": 123
},
{
"id": "mp-1101237",
"created_at": "2022-09-04T14:40:15.929721Z",
"structure_string": "V6 O7 F5\n1.0\n3.211686 4.625232 0.000000\n-3.211686 4.625232 0.000000\n0.000000 3.200800 6.916445\nV O F\n6 7 5\ndirect\n0.665876 0.665876 0.829827 V\n0.333817 0.333817 0.661539 V\n0.660262 0.660262 0.327376 V\n0.346049 0.346049 0.192447 V\n0.998639 0.998639 0.500322 V\n0.999480 0.999480 0.002498 V\n0.633142 0.032461 0.666007 O\n0.975928 0.367314 0.329479 O\n0.434240 0.434240 0.365738 O\n0.693057 0.299741 0.001703 O\n0.032461 0.633142 0.666007 O\n0.367314 0.975928 0.329479 O\n0.299741 0.693057 0.001703 O\n0.230591 0.230591 0.964952 F\n0.566382 0.566382 0.626165 F\n0.895981 0.895981 0.296977 F\n0.098580 0.098580 0.705503 F\n0.768460 0.768460 0.032276 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.14266071991012,
"density_atomic": 0.08759775609389223,
"volume": 205.48471562110086,
"volume_molar": 6.8747660083268896,
"formula_full": "V6 O7 F5",
"formula_reduced": "V6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -148.12543309999998,
"energy_per_atom": -8.229190727777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.8064331,
"band_gap": 0.7637999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0000514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.876000Z",
"spacegroup": 8
},
{
"id": "mp-1042285",
"created_at": "2022-09-04T14:45:18.438712Z",
"structure_string": "Al2 Sn2 W4 O16\n1.0\n5.664252 0.000000 0.000000\n0.000000 5.177799 0.000000\n0.000000 4.987461 9.341688\nAl Sn W O\n2 2 4 16\ndirect\n0.666359 0.000000 0.750000 Al\n0.333641 0.000000 0.250000 Al\n0.364669 0.500000 0.750000 Sn\n0.635331 0.500000 0.250000 Sn\n0.153398 0.246066 0.500569 W\n0.153398 0.753934 0.999431 W\n0.846602 0.753934 0.499431 W\n0.846602 0.246066 0.000569 W\n0.391868 0.735411 0.866844 O\n0.391868 0.264589 0.633156 O\n0.608132 0.264589 0.133156 O\n0.608132 0.735411 0.366844 O\n0.878348 0.207593 0.383348 O\n0.878348 0.792407 0.116652 O\n0.121652 0.792407 0.616652 O\n0.121652 0.207593 0.883348 O\n0.633250 0.202887 0.858251 O\n0.633250 0.797113 0.641749 O\n0.366750 0.797113 0.141749 O\n0.366750 0.202887 0.358251 O\n0.880251 0.702009 0.883247 O\n0.119749 0.297991 0.116753 O\n0.880251 0.297991 0.616753 O\n0.119749 0.702009 0.383247 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Sn",
"W",
"O"
],
"chemical_system": "Al-O-Sn-W",
"density": 7.774499042476284,
"density_atomic": 0.08759879445695427,
"volume": 273.9763731770705,
"volume_molar": 6.874684517444196,
"formula_full": "Al2 Sn2 W4 O16",
"formula_reduced": "AlSn(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -201.33745548,
"energy_per_atom": -8.389060644999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.59345548,
"band_gap": 0.1697000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0003674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.710000Z",
"spacegroup": 13
}
]
}