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=10262",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10260",
"results": [
{
"id": "mp-768954",
"created_at": "2022-09-04T14:40:55.900321Z",
"structure_string": "Ba8 Y4 Cl28\n1.0\n15.750844 0.000000 0.000000\n0.000000 6.929486 0.000000\n0.000000 0.135055 10.662505\nBa Y Cl\n8 4 28\ndirect\n0.220186 0.734611 0.049079 Ba\n0.560796 0.734186 0.176351 Ba\n0.060796 0.265814 0.323649 Ba\n0.720186 0.265389 0.450921 Ba\n0.279814 0.734611 0.549079 Ba\n0.939204 0.734186 0.676351 Ba\n0.439204 0.265814 0.823649 Ba\n0.779814 0.265389 0.950921 Ba\n0.873115 0.782765 0.217995 Y\n0.373115 0.217235 0.282005 Y\n0.626885 0.782765 0.717995 Y\n0.126885 0.217235 0.782005 Y\n0.139749 0.291203 0.028121 Cl\n0.395643 0.999920 0.071406 Cl\n0.395164 0.486924 0.086027 Cl\n0.929147 0.128979 0.123896 Cl\n0.742752 0.511478 0.198161 Cl\n0.727774 0.998770 0.205283 Cl\n0.040121 0.705012 0.213032 Cl\n0.540121 0.294988 0.286968 Cl\n0.227774 0.001230 0.294717 Cl\n0.242752 0.488522 0.301839 Cl\n0.429147 0.871021 0.376104 Cl\n0.895164 0.513076 0.413973 Cl\n0.895643 0.000080 0.428594 Cl\n0.639749 0.708797 0.471879 Cl\n0.360251 0.291203 0.528121 Cl\n0.104357 0.999920 0.571406 Cl\n0.104836 0.486924 0.586027 Cl\n0.570853 0.128979 0.623896 Cl\n0.757248 0.511478 0.698161 Cl\n0.772226 0.998770 0.705283 Cl\n0.459879 0.705012 0.713032 Cl\n0.959879 0.294988 0.786968 Cl\n0.272226 0.001230 0.794717 Cl\n0.257248 0.488522 0.801839 Cl\n0.070853 0.871021 0.876104 Cl\n0.604836 0.513076 0.913973 Cl\n0.604357 0.000080 0.928594 Cl\n0.860251 0.708797 0.971879 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.491446341344336,
"density_atomic": 0.03437129471372701,
"volume": 1163.7618056914519,
"volume_molar": 17.520843512464232,
"formula_full": "Ba8 Y4 Cl28",
"formula_reduced": "Ba2YCl7",
"formula_anonymous": "AB2C7",
"energy": -207.73703677,
"energy_per_atom": -5.19342591925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.54503677,
"band_gap": 4.7083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0096748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.892000Z",
"spacegroup": 14
},
{
"id": "mp-1209567",
"created_at": "2022-09-04T14:40:56.021437Z",
"structure_string": "Rb8 Sb4 F20\n1.0\n0.000000 -6.392126 0.000000\n-8.555991 0.000000 0.000000\n0.000000 0.000000 -12.536934\nRb Sb F\n8 4 20\ndirect\n0.750000 0.489534 0.272311 Rb\n0.250000 0.510466 0.727689 Rb\n0.250000 0.010466 0.772311 Rb\n0.750000 0.989534 0.227689 Rb\n0.750000 0.847400 0.574926 Rb\n0.250000 0.152600 0.425074 Rb\n0.250000 0.652600 0.074926 Rb\n0.750000 0.347400 0.925074 Rb\n0.750000 0.820245 0.936499 Sb\n0.250000 0.179755 0.063501 Sb\n0.250000 0.679755 0.436499 Sb\n0.750000 0.320245 0.563501 Sb\n0.750000 0.693968 0.099358 F\n0.250000 0.306032 0.900642 F\n0.250000 0.806032 0.599358 F\n0.750000 0.193968 0.400642 F\n0.986096 0.669864 0.882979 F\n0.013904 0.330136 0.117021 F\n0.013904 0.830136 0.382979 F\n0.486096 0.330136 0.117021 F\n0.986096 0.169864 0.617021 F\n0.513904 0.669864 0.882979 F\n0.513904 0.169864 0.617021 F\n0.486096 0.830136 0.382979 F\n0.000000 0.000000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.750000 0.933386 0.787509 F\n0.250000 0.066614 0.212491 F\n0.250000 0.566614 0.287509 F\n0.750000 0.433386 0.712491 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"F"
],
"chemical_system": "F-Rb-Sb",
"density": 3.7556406538015845,
"density_atomic": 0.0466705579143132,
"volume": 685.6571129651323,
"volume_molar": 12.90351139803515,
"formula_full": "Rb8 Sb4 F20",
"formula_reduced": "Rb2SbF5",
"formula_anonymous": "AB2C5",
"energy": -153.97766487,
"energy_per_atom": -4.8118020271875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.73766487,
"band_gap": 3.5733999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0108557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.202000Z",
"spacegroup": 62
},
{
"id": "mp-1192754",
"created_at": "2022-09-04T14:40:56.086780Z",
"structure_string": "Cs4 Ba4 V4 S16\n1.0\n6.958903 0.000000 0.000000\n0.000000 10.156130 0.000000\n0.000000 0.000000 12.154796\nCs Ba V S\n4 4 4 16\ndirect\n0.250000 0.866873 0.933549 Cs\n0.250000 0.633127 0.433549 Cs\n0.750000 0.133127 0.066451 Cs\n0.750000 0.366873 0.566451 Cs\n0.250000 0.405204 0.850495 Ba\n0.250000 0.094796 0.350495 Ba\n0.750000 0.594796 0.149505 Ba\n0.750000 0.905204 0.649505 Ba\n0.250000 0.119086 0.669420 V\n0.250000 0.380914 0.169420 V\n0.750000 0.880914 0.330580 V\n0.750000 0.619086 0.830580 V\n0.498789 0.131955 0.774292 S\n0.001211 0.368045 0.274292 S\n0.998789 0.868045 0.225708 S\n0.501211 0.631955 0.725708 S\n0.501211 0.868045 0.225708 S\n0.998789 0.631955 0.725708 S\n0.001211 0.131955 0.774292 S\n0.498789 0.368045 0.274292 S\n0.250000 0.287617 0.560755 S\n0.250000 0.212383 0.060755 S\n0.750000 0.712383 0.439245 S\n0.750000 0.787617 0.939245 S\n0.250000 0.937258 0.577572 S\n0.250000 0.562742 0.077572 S\n0.750000 0.062742 0.422428 S\n0.750000 0.437258 0.922428 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Ba",
"V",
"S"
],
"chemical_system": "Ba-Cs-S-V",
"density": 3.4750275968234,
"density_atomic": 0.03259427481213153,
"volume": 859.0465706443161,
"volume_molar": 18.476069170769126,
"formula_full": "Cs4 Ba4 V4 S16",
"formula_reduced": "CsBaVS4",
"formula_anonymous": "ABCD4",
"energy": -160.86400039,
"energy_per_atom": -5.745142871071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.81600039,
"band_gap": 1.3334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.759000Z",
"spacegroup": 62
},
{
"id": "mp-10580",
"created_at": "2022-09-04T14:40:57.072104Z",
"structure_string": "La1 Al2 Ge2\n1.0\n2.167957 -3.755012 0.000000\n2.167957 3.755012 0.000000\n0.000000 0.000000 7.006608\nLa Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.361044 Al\n0.333333 0.666667 0.638956 Al\n0.666667 0.333333 0.729755 Ge\n0.333333 0.666667 0.270245 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-La",
"density": 4.922172320182248,
"density_atomic": 0.04382987123973207,
"volume": 114.07745125811519,
"volume_molar": 13.739809380368177,
"formula_full": "La1 Al2 Ge2",
"formula_reduced": "La(AlGe)2",
"formula_anonymous": "AB2C2",
"energy": -24.05865022,
"energy_per_atom": -4.811730044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.05865022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0261967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.741000Z",
"spacegroup": 164
},
{
"id": "mp-1210940",
"created_at": "2022-09-04T14:40:55.886617Z",
"structure_string": "Li4 Y16 Ge16\n1.0\n7.176362 0.000000 0.000000\n0.000000 7.752763 0.000000\n0.000000 0.000000 14.749354\nLi Y Ge\n4 16 16\ndirect\n0.158970 0.522129 0.750000 Li\n0.841030 0.477871 0.250000 Li\n0.341030 0.022129 0.250000 Li\n0.658970 0.977871 0.750000 Li\n0.328198 0.176118 0.627998 Y\n0.671802 0.823882 0.372002 Y\n0.171802 0.676118 0.372002 Y\n0.671802 0.823882 0.127998 Y\n0.828198 0.323882 0.627998 Y\n0.328198 0.176118 0.872002 Y\n0.828198 0.323882 0.872002 Y\n0.171802 0.676118 0.127998 Y\n0.014770 0.186413 0.097424 Y\n0.985230 0.813587 0.902576 Y\n0.485230 0.686413 0.902576 Y\n0.985230 0.813587 0.597424 Y\n0.514770 0.313587 0.097424 Y\n0.014770 0.186413 0.402576 Y\n0.514770 0.313587 0.402576 Y\n0.485230 0.686413 0.597424 Y\n0.018228 0.086602 0.750000 Ge\n0.981772 0.913398 0.250000 Ge\n0.481772 0.586602 0.250000 Ge\n0.518228 0.413398 0.750000 Ge\n0.283261 0.863622 0.750000 Ge\n0.716739 0.136378 0.250000 Ge\n0.216739 0.363622 0.250000 Ge\n0.783261 0.636378 0.750000 Ge\n0.166264 0.466112 0.536910 Ge\n0.833736 0.533888 0.463090 Ge\n0.333736 0.966112 0.463090 Ge\n0.833736 0.533888 0.036910 Ge\n0.666264 0.033888 0.536910 Ge\n0.166264 0.466112 0.963090 Ge\n0.666264 0.033888 0.963090 Ge\n0.333736 0.966112 0.036910 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Y",
"Ge"
],
"chemical_system": "Ge-Li-Y",
"density": 5.286535495798268,
"density_atomic": 0.04387010316792933,
"volume": 820.6044071106113,
"volume_molar": 13.727209021934573,
"formula_full": "Li4 Y16 Ge16",
"formula_reduced": "Li(YGe)4",
"formula_anonymous": "AB4C4",
"energy": -215.89274396,
"energy_per_atom": -5.997020665555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.89274396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.335000Z",
"spacegroup": 62
},
{
"id": "mp-5045",
"created_at": "2022-09-04T14:40:55.928430Z",
"structure_string": "Sn4 Ge4 S12\n1.0\n10.640132 0.000000 0.000000\n0.000000 6.919302 0.000000\n0.000000 2.088951 7.597670\nSn Ge S\n4 4 12\ndirect\n0.431043 0.721651 0.117951 Sn\n0.931043 0.778349 0.882049 Sn\n0.568957 0.278349 0.882049 Sn\n0.068957 0.221651 0.117951 Sn\n0.719189 0.013958 0.297705 Ge\n0.780811 0.513958 0.297705 Ge\n0.280811 0.986042 0.702295 Ge\n0.219189 0.486042 0.702295 Ge\n0.165231 0.906456 0.945556 S\n0.767899 0.202576 0.483304 S\n0.267899 0.297424 0.516696 S\n0.232101 0.797424 0.516696 S\n0.520153 0.072924 0.207356 S\n0.020153 0.427076 0.792644 S\n0.479847 0.927076 0.792644 S\n0.979847 0.572924 0.207356 S\n0.834769 0.093544 0.054444 S\n0.334769 0.406456 0.945556 S\n0.665231 0.593544 0.054444 S\n0.732101 0.702576 0.483304 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sn",
"Ge",
"S"
],
"chemical_system": "Ge-S-Sn",
"density": 3.41448477585509,
"density_atomic": 0.035755286911930945,
"volume": 559.3578384439235,
"volume_molar": 16.84265819159323,
"formula_full": "Sn4 Ge4 S12",
"formula_reduced": "SnGeS3",
"formula_anonymous": "ABC3",
"energy": -97.87654473,
"energy_per_atom": -4.8938272365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.84054473,
"band_gap": 1.6591,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.340000Z",
"spacegroup": 14
},
{
"id": "mp-1203045",
"created_at": "2022-09-04T14:40:55.935350Z",
"structure_string": "Co18 Te10 Pb12 O60\n1.0\n5.273941 -9.134734 0.000000\n5.273941 9.134734 0.000000\n0.000000 0.000000 13.822250\nCo Te Pb O\n18 10 12 60\ndirect\n0.333333 0.666667 0.380888 Co\n0.666667 0.333333 0.619112 Co\n0.666667 0.333333 0.880888 Co\n0.333333 0.666667 0.119112 Co\n0.169255 0.830745 0.750000 Co\n0.169255 0.338509 0.750000 Co\n0.661491 0.830745 0.750000 Co\n0.830745 0.169255 0.250000 Co\n0.338509 0.169255 0.250000 Co\n0.830745 0.661491 0.250000 Co\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.007813 0.503907 0.750000 Co\n0.496093 0.503907 0.750000 Co\n0.496093 0.992187 0.750000 Co\n0.503907 0.007813 0.250000 Co\n0.503907 0.496093 0.250000 Co\n0.992187 0.496093 0.250000 Co\n0.333333 0.666667 0.596696 Te\n0.666667 0.333333 0.403304 Te\n0.666667 0.333333 0.096696 Te\n0.333333 0.666667 0.903304 Te\n0.166716 0.833284 0.250000 Te\n0.166716 0.333432 0.250000 Te\n0.666568 0.833284 0.250000 Te\n0.833284 0.166716 0.750000 Te\n0.333432 0.166716 0.750000 Te\n0.833284 0.666568 0.750000 Te\n0.266672 0.000000 0.500000 Pb\n0.000000 0.266672 0.500000 Pb\n0.733328 0.733328 0.500000 Pb\n0.733328 0.000000 0.000000 Pb\n0.000000 0.733328 0.000000 Pb\n0.266672 0.266672 0.000000 Pb\n0.389402 0.389402 0.500000 Pb\n0.610598 0.000000 0.500000 Pb\n0.000000 0.610598 0.500000 Pb\n0.610598 0.610598 0.000000 Pb\n0.389402 0.000000 0.000000 Pb\n0.000000 0.389402 0.000000 Pb\n0.334826 0.009820 0.671734 O\n0.990180 0.325006 0.671734 O\n0.674994 0.665174 0.671734 O\n0.009820 0.334826 0.328266 O\n0.325006 0.990180 0.328266 O\n0.665174 0.674994 0.328266 O\n0.665174 0.990180 0.171734 O\n0.009820 0.674994 0.171734 O\n0.325006 0.334826 0.171734 O\n0.990180 0.665174 0.828266 O\n0.674994 0.009820 0.828266 O\n0.334826 0.325006 0.828266 O\n0.170632 0.669071 0.662000 O\n0.330929 0.501561 0.662000 O\n0.498439 0.829368 0.662000 O\n0.669071 0.170632 0.338000 O\n0.501561 0.330929 0.338000 O\n0.829368 0.498439 0.338000 O\n0.829368 0.330929 0.162000 O\n0.669071 0.498439 0.162000 O\n0.501561 0.170632 0.162000 O\n0.330929 0.829368 0.838000 O\n0.498439 0.669071 0.838000 O\n0.170632 0.501561 0.838000 O\n0.168982 0.989556 0.172280 O\n0.010444 0.179426 0.172280 O\n0.820574 0.831018 0.172280 O\n0.989556 0.168982 0.827720 O\n0.179426 0.010444 0.827720 O\n0.831018 0.820574 0.827720 O\n0.831018 0.010444 0.672280 O\n0.989556 0.820574 0.672280 O\n0.179426 0.168982 0.672280 O\n0.010444 0.831018 0.327720 O\n0.820574 0.989556 0.327720 O\n0.168982 0.179426 0.327720 O\n0.326343 0.843378 0.170460 O\n0.156622 0.482965 0.170460 O\n0.517035 0.673657 0.170460 O\n0.843378 0.326343 0.829540 O\n0.482965 0.156622 0.829540 O\n0.673657 0.517035 0.829540 O\n0.673657 0.156622 0.670460 O\n0.843378 0.517035 0.670460 O\n0.482965 0.326343 0.670460 O\n0.156622 0.673657 0.329540 O\n0.517035 0.843378 0.329540 O\n0.326343 0.482965 0.329540 O\n0.347360 0.820442 0.502539 O\n0.179558 0.526918 0.502539 O\n0.473082 0.652640 0.502539 O\n0.820442 0.347360 0.497461 O\n0.526918 0.179558 0.497461 O\n0.652640 0.473082 0.497461 O\n0.652640 0.179558 0.002539 O\n0.820442 0.473082 0.002539 O\n0.526918 0.347360 0.002539 O\n0.179558 0.652640 0.997461 O\n0.473082 0.820442 0.997461 O\n0.347360 0.526918 0.997461 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Co",
"Te",
"Pb",
"O"
],
"chemical_system": "Co-O-Pb-Te",
"density": 7.210651515887124,
"density_atomic": 0.07508619349450936,
"volume": 1331.8027635441722,
"volume_molar": 8.020303706620002,
"formula_full": "Co18 Te10 Pb12 O60",
"formula_reduced": "Co9Te5(PbO5)6",
"formula_anonymous": "A5B6C9D30",
"energy": -649.7971774600001,
"energy_per_atom": -6.497971774600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.09317746,
"band_gap": 1.3596000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.434000Z",
"spacegroup": 182
},
{
"id": "mp-1193348",
"created_at": "2022-09-04T14:40:55.966945Z",
"structure_string": "P2 Pt2 N10 Cl2 O12\n1.0\n7.106065 0.000000 0.000000\n0.000000 9.444420 0.000000\n0.000000 4.494918 8.519716\nP Pt N Cl O\n2 2 10 2 12\ndirect\n0.750000 0.957072 0.727804 P\n0.250000 0.042928 0.272196 P\n0.250000 0.184922 0.698004 Pt\n0.750000 0.815078 0.301996 Pt\n0.076923 0.338777 0.525899 N\n0.576923 0.661223 0.474101 N\n0.923077 0.661223 0.474101 N\n0.423077 0.338777 0.525899 N\n0.096928 0.220946 0.857728 N\n0.596928 0.779054 0.142272 N\n0.903072 0.779054 0.142272 N\n0.403072 0.220946 0.857728 N\n0.250000 0.986415 0.729425 N\n0.750000 0.013585 0.270575 N\n0.250000 0.422685 0.398837 Cl\n0.750000 0.577315 0.601163 Cl\n0.336960 0.556178 0.887343 O\n0.836960 0.443822 0.112657 O\n0.663040 0.443822 0.112657 O\n0.163040 0.556178 0.887343 O\n0.750000 0.777134 0.059879 O\n0.250000 0.222866 0.940121 O\n0.750000 0.108253 0.739911 O\n0.250000 0.891747 0.260089 O\n0.571233 0.874850 0.723144 O\n0.071233 0.125150 0.276856 O\n0.428767 0.125150 0.276856 O\n0.928767 0.874850 0.723144 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"P",
"Pt",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-Pt",
"density": 2.483287100114593,
"density_atomic": 0.04896981297505323,
"volume": 571.7808237140723,
"volume_molar": 12.297659300981747,
"formula_full": "P2 Pt2 N10 Cl2 O12",
"formula_reduced": "PPtN5ClO6",
"formula_anonymous": "ABCD5E6",
"energy": -154.68340921,
"energy_per_atom": -5.524407471785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.52340921,
"band_gap": 0.0383,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9267493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.330000Z",
"spacegroup": 11
},
{
"id": "mp-1199868",
"created_at": "2022-09-04T14:40:56.212304Z",
"structure_string": "Y12 Al86 W8\n1.0\n5.535349 -9.587506 0.000000\n5.535349 9.587506 0.000000\n0.000000 0.000000 17.609410\nY Al W\n12 86 8\ndirect\n0.468703 0.468703 0.904291 Y\n0.531297 0.000000 0.904291 Y\n0.000000 0.531297 0.904291 Y\n0.531297 0.531297 0.095709 Y\n0.468703 0.000000 0.095709 Y\n0.000000 0.468703 0.095709 Y\n0.531297 0.531297 0.404291 Y\n0.468703 0.000000 0.404291 Y\n0.000000 0.468703 0.404291 Y\n0.468703 0.468703 0.595709 Y\n0.531297 0.000000 0.595709 Y\n0.000000 0.531297 0.595709 Y\n0.841811 0.236558 0.836388 Al\n0.763442 0.605253 0.836388 Al\n0.394747 0.158189 0.836388 Al\n0.236558 0.841811 0.836388 Al\n0.605253 0.763442 0.836388 Al\n0.158189 0.394747 0.836388 Al\n0.158189 0.763442 0.163612 Al\n0.236558 0.394747 0.163612 Al\n0.605253 0.841811 0.163612 Al\n0.763442 0.158189 0.163612 Al\n0.394747 0.236558 0.163612 Al\n0.841811 0.605253 0.163612 Al\n0.158189 0.763442 0.336388 Al\n0.236558 0.394747 0.336388 Al\n0.605253 0.841811 0.336388 Al\n0.763442 0.158189 0.336388 Al\n0.394747 0.236558 0.336388 Al\n0.841811 0.605253 0.336388 Al\n0.841811 0.236558 0.663612 Al\n0.763442 0.605253 0.663612 Al\n0.394747 0.158189 0.663612 Al\n0.236558 0.841811 0.663612 Al\n0.605253 0.763442 0.663612 Al\n0.158189 0.394747 0.663612 Al\n0.840520 0.840520 0.385405 Al\n0.159480 0.000000 0.385405 Al\n0.000000 0.159480 0.385405 Al\n0.159480 0.159480 0.614595 Al\n0.840520 0.000000 0.614595 Al\n0.000000 0.840520 0.614595 Al\n0.159480 0.159480 0.885405 Al\n0.840520 0.000000 0.885405 Al\n0.000000 0.840520 0.885405 Al\n0.840520 0.840520 0.114595 Al\n0.159480 0.000000 0.114595 Al\n0.000000 0.159480 0.114595 Al\n0.745840 0.745840 0.969562 Al\n0.254160 0.000000 0.969562 Al\n0.000000 0.254160 0.969562 Al\n0.254160 0.254160 0.030438 Al\n0.745840 0.000000 0.030438 Al\n0.000000 0.745840 0.030438 Al\n0.254160 0.254160 0.469562 Al\n0.745840 0.000000 0.469562 Al\n0.000000 0.745840 0.469562 Al\n0.745840 0.745840 0.530438 Al\n0.254160 0.000000 0.530438 Al\n0.000000 0.254160 0.530438 Al\n0.852884 0.448469 0.750000 Al\n0.551531 0.404414 0.750000 Al\n0.595586 0.147116 0.750000 Al\n0.448469 0.852884 0.750000 Al\n0.404414 0.551531 0.750000 Al\n0.147116 0.595586 0.750000 Al\n0.147116 0.551531 0.250000 Al\n0.448469 0.595586 0.250000 Al\n0.404414 0.852884 0.250000 Al\n0.551531 0.147116 0.250000 Al\n0.595586 0.448469 0.250000 Al\n0.852884 0.404414 0.250000 Al\n0.752995 0.247005 0.000000 Al\n0.752995 0.505989 0.000000 Al\n0.494011 0.247005 0.000000 Al\n0.247005 0.752995 0.000000 Al\n0.505989 0.752995 0.000000 Al\n0.247005 0.494011 0.000000 Al\n0.247005 0.752995 0.500000 Al\n0.247005 0.494011 0.500000 Al\n0.505989 0.752995 0.500000 Al\n0.752995 0.247005 0.500000 Al\n0.494011 0.247005 0.500000 Al\n0.752995 0.505989 0.500000 Al\n0.666667 0.333333 0.873903 Al\n0.333333 0.666667 0.873903 Al\n0.333333 0.666667 0.126097 Al\n0.666667 0.333333 0.126097 Al\n0.333333 0.666667 0.373903 Al\n0.666667 0.333333 0.373903 Al\n0.666667 0.333333 0.626097 Al\n0.333333 0.666667 0.626097 Al\n0.852356 0.852356 0.750000 Al\n0.147644 0.000000 0.750000 Al\n0.000000 0.147644 0.750000 Al\n0.147644 0.147644 0.250000 Al\n0.852356 0.000000 0.250000 Al\n0.000000 0.852356 0.250000 Al\n0.270971 0.270971 0.750000 W\n0.729029 0.000000 0.750000 W\n0.000000 0.729029 0.750000 W\n0.729029 0.729029 0.250000 W\n0.270971 0.000000 0.250000 W\n0.000000 0.270971 0.250000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Y",
"Al",
"W"
],
"chemical_system": "Al-W-Y",
"density": 4.315999398305662,
"density_atomic": 0.056712710931780014,
"volume": 1869.069530594436,
"volume_molar": 10.618679059874358,
"formula_full": "Y12 Al86 W8",
"formula_reduced": "Y6Al43W4",
"formula_anonymous": "A4B6C43",
"energy": -532.905157,
"energy_per_atom": -5.027407141509435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.905157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2576001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.756000Z",
"spacegroup": 193
},
{
"id": "mp-1206201",
"created_at": "2022-09-04T14:40:57.075943Z",
"structure_string": "Gd4 Co4 I2\n1.0\n1.984583 -3.437398 0.000000\n1.984583 3.437398 0.000000\n0.000000 0.000000 17.221143\nGd Co I\n4 4 2\ndirect\n0.000000 0.000000 0.103369 Gd\n0.000000 0.000000 0.896631 Gd\n0.000000 0.000000 0.603369 Gd\n0.000000 0.000000 0.396631 Gd\n0.333333 0.666667 0.501560 Co\n0.666667 0.333333 0.498440 Co\n0.666667 0.333333 0.001560 Co\n0.333333 0.666667 0.998440 Co\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Gd",
"Co",
"I"
],
"chemical_system": "Co-Gd-I",
"density": 7.90515207867743,
"density_atomic": 0.042560717863481805,
"volume": 234.95844294910867,
"volume_molar": 14.14952816189962,
"formula_full": "Gd4 Co4 I2",
"formula_reduced": "Gd2Co2I",
"formula_anonymous": "AB2C2",
"energy": -94.66534476,
"energy_per_atom": -9.466534476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.90734476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.7338803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.583000Z",
"spacegroup": 194
},
{
"id": "mp-31305",
"created_at": "2022-09-04T14:40:55.916512Z",
"structure_string": "Hf4 Te24 Cl24\n1.0\n11.382573 0.000000 0.000000\n0.000000 11.396765 0.000000\n0.000000 0.000000 13.136310\nHf Te Cl\n4 24 24\ndirect\n0.263304 0.792363 0.750000 Hf\n0.263304 0.707637 0.250000 Hf\n0.736696 0.207637 0.250000 Hf\n0.736696 0.292363 0.750000 Hf\n0.274166 0.257872 0.250000 Te\n0.725834 0.742128 0.750000 Te\n0.185085 0.399989 0.903863 Te\n0.024342 0.250000 0.500000 Te\n0.975658 0.750000 0.000000 Te\n0.975658 0.750000 0.500000 Te\n0.024342 0.250000 0.000000 Te\n0.385797 0.364862 0.468013 Te\n0.614203 0.864862 0.031987 Te\n0.385797 0.135138 0.531987 Te\n0.614203 0.635138 0.968013 Te\n0.614203 0.635138 0.531987 Te\n0.385797 0.135138 0.968013 Te\n0.614203 0.864862 0.468013 Te\n0.385797 0.364862 0.031987 Te\n0.185085 0.399989 0.596137 Te\n0.814915 0.899989 0.903863 Te\n0.185085 0.100011 0.403863 Te\n0.814915 0.600011 0.096137 Te\n0.814915 0.600011 0.403863 Te\n0.185085 0.100011 0.096137 Te\n0.814915 0.899989 0.596137 Te\n0.725834 0.757872 0.250000 Te\n0.274166 0.242128 0.750000 Te\n0.841797 0.091588 0.116811 Cl\n0.158203 0.591588 0.116811 Cl\n0.841797 0.091588 0.383189 Cl\n0.636448 0.326678 0.380447 Cl\n0.363552 0.826678 0.119553 Cl\n0.636448 0.173322 0.619553 Cl\n0.363552 0.673322 0.880447 Cl\n0.363552 0.673322 0.619553 Cl\n0.636448 0.173322 0.880447 Cl\n0.363552 0.826678 0.380447 Cl\n0.636448 0.326678 0.119553 Cl\n0.101141 0.654523 0.750000 Cl\n0.898859 0.154523 0.750000 Cl\n0.101141 0.845477 0.250000 Cl\n0.898859 0.345477 0.250000 Cl\n0.418376 0.941063 0.750000 Cl\n0.581624 0.441063 0.750000 Cl\n0.418376 0.558937 0.250000 Cl\n0.581624 0.058937 0.250000 Cl\n0.158203 0.908412 0.616811 Cl\n0.158203 0.908412 0.883189 Cl\n0.841797 0.408412 0.883189 Cl\n0.158203 0.591588 0.383189 Cl\n0.841797 0.408412 0.616811 Cl\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Hf",
"Te",
"Cl"
],
"chemical_system": "Cl-Hf-Te",
"density": 4.508945084312961,
"density_atomic": 0.030514616584683282,
"volume": 1704.1013723928368,
"volume_molar": 19.73526602665162,
"formula_full": "Hf4 Te24 Cl24",
"formula_reduced": "Hf(TeCl)6",
"formula_anonymous": "AB6C6",
"energy": -216.89784817999995,
"energy_per_atom": -4.171112464999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.16184818,
"band_gap": 1.0245000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.935000Z",
"spacegroup": 57
},
{
"id": "mp-21335",
"created_at": "2022-09-04T14:40:55.927534Z",
"structure_string": "U2 Te4\n1.0\n4.435296 0.000000 0.000000\n0.000000 4.435296 0.000000\n0.000000 0.000000 8.881025\nU Te\n2 4\ndirect\n0.000000 0.500000 0.733791 U\n0.500000 0.000000 0.266209 U\n0.500000 0.000000 0.632905 Te\n0.000000 0.500000 0.367095 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"U",
"Te"
],
"chemical_system": "Te-U",
"density": 9.37603688588426,
"density_atomic": 0.03434337248231846,
"volume": 174.70619704250288,
"volume_molar": 17.535088503904134,
"formula_full": "U2 Te4",
"formula_reduced": "UTe2",
"formula_anonymous": "AB2",
"energy": -40.4207468,
"energy_per_atom": -6.736791133333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.7327468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5113231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.423000Z",
"spacegroup": 129
}
]
}