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=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=57",
"results": [
{
"id": "mp-556111",
"created_at": "2022-09-04T14:45:28.228629Z",
"structure_string": "Y4 Se4 F4\n1.0\n5.739273 0.000000 0.000000\n0.000000 5.808008 0.000000\n0.000000 0.000000 7.719678\nY Se F\n4 4 4\ndirect\n0.250000 0.872302 0.817653 Y\n0.750000 0.372302 0.682347 Y\n0.750000 0.127698 0.182347 Y\n0.250000 0.627698 0.317653 Y\n0.750000 0.618626 0.330009 Se\n0.250000 0.118626 0.169991 Se\n0.750000 0.881374 0.830009 Se\n0.250000 0.381374 0.669991 Se\n0.250000 0.866784 0.536138 F\n0.250000 0.633216 0.036138 F\n0.750000 0.133216 0.463862 F\n0.750000 0.366784 0.963862 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Se",
"F"
],
"chemical_system": "F-Se-Y",
"density": 4.823386278060535,
"density_atomic": 0.046633495629496514,
"volume": 257.32576634057403,
"volume_molar": 12.91376655064839,
"formula_full": "Y4 Se4 F4",
"formula_reduced": "YSeF",
"formula_anonymous": "ABC",
"energy": -84.3988794,
"energy_per_atom": -7.03323995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.6628794,
"band_gap": 1.5788000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.284000Z",
"spacegroup": 62
},
{
"id": "mp-756508",
"created_at": "2022-09-04T14:45:28.196933Z",
"structure_string": "Nb2 P2 H2 O10\n1.0\n5.450833 -0.018855 0.007846\n-2.136175 7.425779 0.003793\n-0.707449 -2.077305 4.898190\nNb P H O\n2 2 2 10\ndirect\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.351778 0.228232 0.671937 P\n0.648222 0.771768 0.328063 P\n0.023047 0.333923 0.363026 H\n0.976953 0.666077 0.636974 H\n0.031137 0.718400 0.839284 O\n0.199741 0.375731 0.721359 O\n0.352317 0.658957 0.276788 O\n0.247272 0.076945 0.376057 O\n0.311080 0.121793 0.870886 O\n0.688920 0.878207 0.129114 O\n0.752728 0.923055 0.623943 O\n0.647683 0.341043 0.723212 O\n0.800259 0.624269 0.278641 O\n0.968863 0.281600 0.160716 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Nb",
"P",
"H",
"O"
],
"chemical_system": "H-Nb-O-P",
"density": 3.4333680116824024,
"density_atomic": 0.08073296602191081,
"volume": 198.18422124684014,
"volume_molar": 7.459332979746588,
"formula_full": "Nb2 P2 H2 O10",
"formula_reduced": "NbPHO5",
"formula_anonymous": "ABCD5",
"energy": -127.0748796,
"energy_per_atom": -7.942179975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.2048796,
"band_gap": 0.1305,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.868000Z",
"spacegroup": 2
},
{
"id": "mp-988484",
"created_at": "2022-09-04T14:45:28.200895Z",
"structure_string": "Si8 Ag20 O26\n1.0\n8.112055 0.000000 0.000000\n-1.722386 9.225512 0.000000\n-1.689428 -5.004089 10.329754\nSi Ag O\n8 20 26\ndirect\n0.778862 0.909878 0.755427 Si\n0.221138 0.090122 0.244573 Si\n0.267957 0.429369 0.245023 Si\n0.557300 0.983796 0.250324 Si\n0.916658 0.520969 0.251322 Si\n0.732043 0.570631 0.754977 Si\n0.442700 0.016204 0.749676 Si\n0.083342 0.479031 0.748678 Si\n0.110754 0.310486 0.641639 Ag\n0.159128 0.575961 0.916636 Ag\n0.576630 0.802048 0.161011 Ag\n0.334066 0.506064 0.432728 Ag\n0.213822 0.030981 0.070146 Ag\n0.150827 0.874246 0.928603 Ag\n0.320200 0.939958 0.569513 Ag\n0.849173 0.125754 0.071397 Ag\n0.840872 0.424039 0.083364 Ag\n0.679800 0.060042 0.430487 Ag\n0.786178 0.969019 0.929854 Ag\n0.985994 0.960261 0.429050 Ag\n0.560932 0.563801 0.083988 Ag\n0.439068 0.436199 0.916012 Ag\n0.632934 0.341214 0.447991 Ag\n0.423370 0.197952 0.838989 Ag\n0.665934 0.493936 0.567272 Ag\n0.889246 0.689514 0.358361 Ag\n0.014006 0.039739 0.570950 Ag\n0.367066 0.658786 0.552009 Ag\n0.594735 0.750070 0.613225 O\n0.620050 0.203278 0.114449 O\n0.724550 0.827808 0.377074 O\n0.356353 0.646746 0.123414 O\n0.830669 0.732447 0.763454 O\n0.883858 0.798831 0.890203 O\n0.185833 0.210032 0.879321 O\n0.275450 0.172192 0.622926 O\n0.643647 0.353254 0.876586 O\n0.405265 0.249930 0.386775 O\n0.433326 0.101293 0.254897 O\n0.169331 0.267553 0.236546 O\n0.116142 0.201169 0.109797 O\n0.814167 0.789968 0.120679 O\n0.174641 0.820363 0.373137 O\n0.825359 0.179637 0.626863 O\n0.183421 0.669036 0.734652 O\n0.561738 0.188614 0.743884 O\n0.933561 0.429240 0.380387 O\n0.112868 0.545162 0.231758 O\n0.887132 0.454838 0.768242 O\n0.379950 0.796722 0.885551 O\n0.066439 0.570760 0.619613 O\n0.816579 0.330964 0.265348 O\n0.438262 0.811386 0.256116 O\n0.566674 0.898707 0.745103 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.010221710094363,
"density_atomic": 0.06985257433306441,
"volume": 773.0566914044189,
"volume_molar": 8.621215205735727,
"formula_full": "Si8 Ag20 O26",
"formula_reduced": "Si4Ag10O13",
"formula_anonymous": "A4B10C13",
"energy": -23.95098667,
"energy_per_atom": -0.44353679018518516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.76498667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8774388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.046000Z",
"spacegroup": 2
},
{
"id": "mp-29387",
"created_at": "2022-09-04T14:45:25.770266Z",
"structure_string": "K20 Sn4 Bi12\n1.0\n8.958119 0.000000 0.000000\n0.000000 10.259890 0.000000\n0.000000 10.227349 16.607578\nK Sn Bi\n20 4 12\ndirect\n0.316819 0.155911 0.921763 K\n0.816819 0.844089 0.578237 K\n0.683181 0.844089 0.078237 K\n0.183181 0.155911 0.421763 K\n0.018087 0.740581 0.423855 K\n0.518087 0.259419 0.076145 K\n0.981913 0.259419 0.576145 K\n0.481913 0.740581 0.923855 K\n0.003282 0.450392 0.743519 K\n0.503282 0.549608 0.756481 K\n0.996718 0.549608 0.256481 K\n0.496718 0.450392 0.243519 K\n0.839149 0.163916 0.260677 K\n0.339149 0.836084 0.239323 K\n0.160851 0.836084 0.739323 K\n0.660851 0.163916 0.760677 K\n0.001733 0.123544 0.086676 K\n0.501733 0.876456 0.413324 K\n0.998267 0.876456 0.913324 K\n0.498267 0.123544 0.586676 K\n0.146464 0.484820 0.088097 Sn\n0.646464 0.515180 0.411903 Sn\n0.853536 0.515180 0.911903 Sn\n0.353536 0.484820 0.588097 Sn\n0.191546 0.485736 0.933124 Bi\n0.691546 0.514264 0.566876 Bi\n0.808454 0.514264 0.066876 Bi\n0.308454 0.485736 0.433124 Bi\n0.264717 0.762740 0.081107 Bi\n0.764717 0.237260 0.418893 Bi\n0.735283 0.237260 0.918893 Bi\n0.235283 0.762740 0.581107 Bi\n0.239461 0.188184 0.230032 Bi\n0.739461 0.811816 0.269968 Bi\n0.760539 0.811816 0.769968 Bi\n0.260539 0.188184 0.730032 Bi\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Sn",
"Bi"
],
"chemical_system": "Bi-K-Sn",
"density": 4.095422708065934,
"density_atomic": 0.023585042762778556,
"volume": 1526.3911268719207,
"volume_molar": 25.533728391215902,
"formula_full": "K20 Sn4 Bi12",
"formula_reduced": "K5SnBi3",
"formula_anonymous": "AB3C5",
"energy": -97.50644148,
"energy_per_atom": -2.7085122633333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.50644148,
"band_gap": 0.0032999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.341000Z",
"spacegroup": 14
},
{
"id": "mp-863667",
"created_at": "2022-09-04T14:45:28.314770Z",
"structure_string": "Er2 Tl1 Ag1\n1.0\n0.000000 3.697482 3.697482\n3.697482 0.000000 3.697482\n3.697482 3.697482 0.000000\nEr Tl Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tl",
"Ag"
],
"chemical_system": "Ag-Er-Tl",
"density": 10.623079410036643,
"density_atomic": 0.03956505650560601,
"volume": 101.09931220326291,
"volume_molar": 15.220857220680873,
"formula_full": "Er2 Tl1 Ag1",
"formula_reduced": "Er2TlAg",
"formula_anonymous": "ABC2",
"energy": -15.69238042,
"energy_per_atom": -3.923095105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.69238042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.632000Z",
"spacegroup": 225
},
{
"id": "mp-654359",
"created_at": "2022-09-04T14:45:28.328051Z",
"structure_string": "Ba4 Cu8 P8 O32\n1.0\n9.159058 0.030167 -1.900573\n-4.699582 7.656398 -2.727254\n0.002030 -0.007999 10.701574\nBa Cu P O\n4 8 8 32\ndirect\n0.759284 0.756362 0.002509 Ba\n0.240716 0.243638 0.997491 Ba\n0.735985 0.751179 0.513625 Ba\n0.264015 0.248821 0.486375 Ba\n0.099204 0.763243 0.292881 Cu\n0.029770 0.687022 0.801081 Cu\n0.363180 0.708781 0.688883 Cu\n0.484255 0.832263 0.195922 Cu\n0.900796 0.236757 0.707119 Cu\n0.970230 0.312978 0.198919 Cu\n0.515745 0.167737 0.804078 Cu\n0.636820 0.291219 0.311117 Cu\n0.213011 0.943757 0.134684 P\n0.288726 0.570047 0.867252 P\n0.195200 0.919777 0.628402 P\n0.297068 0.576700 0.359513 P\n0.804800 0.080223 0.371598 P\n0.702932 0.423300 0.640487 P\n0.711274 0.429953 0.132748 P\n0.786989 0.056243 0.865316 P\n0.272920 0.109491 0.743289 O\n0.637822 0.872302 0.818127 O\n0.865219 0.406111 0.657990 O\n0.262008 0.808620 0.149297 O\n0.747034 0.289276 0.161653 O\n0.642042 0.098837 0.342938 O\n0.357958 0.901163 0.657062 O\n0.896620 0.055422 0.770664 O\n0.103380 0.944578 0.229336 O\n0.737992 0.191380 0.850703 O\n0.908649 0.118783 0.018881 O\n0.784303 0.618387 0.747643 O\n0.134781 0.593889 0.342010 O\n0.043772 0.781350 0.641492 O\n0.091351 0.881217 0.981119 O\n0.862245 0.078341 0.517151 O\n0.623995 0.410039 0.491038 O\n0.215697 0.381613 0.252357 O\n0.559710 0.295656 0.667827 O\n0.440290 0.704344 0.332173 O\n0.956228 0.218650 0.358508 O\n0.137755 0.921659 0.482849 O\n0.350096 0.517054 0.745285 O\n0.376005 0.589961 0.508962 O\n0.252966 0.710724 0.838347 O\n0.866923 0.581347 0.134644 O\n0.649904 0.482946 0.254715 O\n0.133077 0.418653 0.865356 O\n0.562394 0.347732 0.989988 O\n0.727080 0.890509 0.256711 O\n0.437606 0.652268 0.010012 O\n0.362178 0.127698 0.181873 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"P",
"O"
],
"chemical_system": "Ba-Cu-O-P",
"density": 4.014675540515958,
"density_atomic": 0.06917401252045734,
"volume": 751.7273916215523,
"volume_molar": 8.705784933639679,
"formula_full": "Ba4 Cu8 P8 O32",
"formula_reduced": "BaCu2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -365.54415961,
"energy_per_atom": -7.0296953771153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.56015961,
"band_gap": 0.3255000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.798000Z",
"spacegroup": 2
},
{
"id": "mp-1095979",
"created_at": "2022-09-04T14:45:28.346116Z",
"structure_string": "Li2 Cd1 Bi1\n1.0\n-5.645826 5.784125 8.163333\n5.645826 -5.784125 8.163333\n5.645826 5.784125 -8.163333\nLi Cd Bi\n2 1 1\ndirect\n0.000000 0.257360 0.257360 Li\n0.000000 0.742640 0.742640 Li\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cd",
"Bi"
],
"chemical_system": "Bi-Cd-Li",
"density": 0.5221022115637686,
"density_atomic": 0.003751175023405821,
"volume": 1066.332542481119,
"volume_molar": 160.54011669474946,
"formula_full": "Li2 Cd1 Bi1",
"formula_reduced": "Li2CdBi",
"formula_anonymous": "ABC2",
"energy": -5.4955908,
"energy_per_atom": -1.3738977,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.4955908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5559261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.930000Z",
"spacegroup": 71
},
{
"id": "mp-1206469",
"created_at": "2022-09-04T14:45:28.869606Z",
"structure_string": "Tm4 Fe3 Ge4\n1.0\n-3.263634 0.000000 0.000000\n0.000000 -9.033032 0.000000\n1.631817 4.516516 7.294291\nTm Fe Ge\n4 3 4\ndirect\n0.348277 0.030977 0.696554 Tm\n0.651723 0.969023 0.303446 Tm\n0.348277 0.665577 0.696554 Tm\n0.651723 0.334423 0.303446 Tm\n0.898594 0.398594 0.797189 Fe\n0.101406 0.601406 0.202811 Fe\n0.000000 0.000000 0.000000 Fe\n0.274320 0.274320 0.548639 Ge\n0.725680 0.725680 0.451361 Ge\n0.500000 0.359410 0.000000 Ge\n0.500000 0.640590 0.000000 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Tm",
"density": 8.755474011118798,
"density_atomic": 0.05115341145038798,
"volume": 215.039421381867,
"volume_molar": 11.772706041005064,
"formula_full": "Tm4 Fe3 Ge4",
"formula_reduced": "Tm4Fe3Ge4",
"formula_anonymous": "A3B4C4",
"energy": -63.24900004,
"energy_per_atom": -5.749909094545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.24900004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3261824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.008000Z",
"spacegroup": 71
},
{
"id": "mp-1028126",
"created_at": "2022-09-04T14:45:28.201551Z",
"structure_string": "Ca1 Mg14 Bi1\n1.0\n6.531685 -0.000000 0.000000\n-3.265843 5.656605 0.000000\n-0.000000 0.000000 10.600553\nCa Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.170728 0.835364 0.125000 Mg\n0.162527 0.831263 0.625000 Mg\n0.664636 0.329272 0.125000 Mg\n0.668737 0.337473 0.625000 Mg\n0.664636 0.835364 0.125000 Mg\n0.668737 0.831263 0.625000 Mg\n0.336202 0.163798 0.376046 Mg\n0.336202 0.163798 0.873954 Mg\n0.336202 0.672404 0.376046 Mg\n0.336202 0.672404 0.873954 Mg\n0.827596 0.163798 0.376046 Mg\n0.827596 0.163798 0.873954 Mg\n0.833333 0.666667 0.370845 Mg\n0.833333 0.666667 0.879155 Mg\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Bi"
],
"chemical_system": "Bi-Ca-Mg",
"density": 2.4986007213255395,
"density_atomic": 0.04085172274625782,
"volume": 391.66034929250725,
"volume_molar": 14.741460959689032,
"formula_full": "Ca1 Mg14 Bi1",
"formula_reduced": "CaMg14Bi",
"formula_anonymous": "ABC14",
"energy": -28.34718454,
"energy_per_atom": -1.77169903375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.34718454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.322000Z",
"spacegroup": 187
},
{
"id": "mp-865785",
"created_at": "2022-09-04T14:45:25.890399Z",
"structure_string": "Yb1 Hf1 Ir2\n1.0\n0.000000 3.299618 3.299618\n3.299618 0.000000 3.299618\n3.299618 3.299618 0.000000\nYb Hf Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Hf",
"Ir"
],
"chemical_system": "Hf-Ir-Yb",
"density": 17.00923105482413,
"density_atomic": 0.05567227944133816,
"volume": 71.84904300918372,
"volume_molar": 10.817126261814959,
"formula_full": "Yb1 Hf1 Ir2",
"formula_reduced": "YbHfIr2",
"formula_anonymous": "ABC2",
"energy": -32.14554335,
"energy_per_atom": -8.0363858375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.14554335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.057000Z",
"spacegroup": 225
},
{
"id": "mp-1120810",
"created_at": "2022-09-04T14:45:28.273795Z",
"structure_string": "Dy4 Te6 Se2\n1.0\n8.176770 3.677932 0.000000\n-8.176770 3.677932 0.000000\n0.000000 0.424622 8.660593\nDy Te Se\n4 6 2\ndirect\n0.345656 0.471571 0.078245 Dy\n0.235730 0.763157 0.581749 Dy\n0.471571 0.345656 0.578245 Dy\n0.763157 0.235730 0.081749 Dy\n0.906129 0.734236 0.480684 Te\n0.734236 0.906129 0.980684 Te\n0.142548 0.570989 0.901088 Te\n0.570989 0.142548 0.401088 Te\n0.516534 0.313651 0.918709 Te\n0.313651 0.516534 0.418709 Te\n0.973878 0.131322 0.210526 Se\n0.131322 0.973878 0.710526 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Te",
"Se"
],
"chemical_system": "Dy-Se-Te",
"density": 5.016008481195077,
"density_atomic": 0.023036587374205223,
"volume": 520.9104892609558,
"volume_molar": 26.141635747416206,
"formula_full": "Dy4 Te6 Se2",
"formula_reduced": "Dy2Te3Se",
"formula_anonymous": "AB2C3",
"energy": -59.38075647000001,
"energy_per_atom": -4.9483963725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.90475647,
"band_gap": 1.3279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.282000Z",
"spacegroup": 9
},
{
"id": "mp-1217081",
"created_at": "2022-09-04T14:45:29.190031Z",
"structure_string": "Ti3 Al5\n1.0\n3.920796 0.000000 0.000000\n0.000000 3.920796 0.000000\n0.000000 0.000000 8.367341\nTi Al\n3 5\ndirect\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.251971 Al\n0.000000 0.500000 0.748029 Al\n0.500000 0.000000 0.251971 Al\n0.500000 0.000000 0.748029 Al\n0.000000 0.000000 0.000000 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Al"
],
"chemical_system": "Al-Ti",
"density": 3.5954387219674744,
"density_atomic": 0.06219479285014687,
"volume": 128.62813160701938,
"volume_molar": 9.682708927915947,
"formula_full": "Ti3 Al5",
"formula_reduced": "Ti3Al5",
"formula_anonymous": "A3B5",
"energy": -45.59598184,
"energy_per_atom": -5.69949773,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.59598184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.136000Z",
"spacegroup": 123
}
]
}