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=band_gap&page=2",
"previous": null,
"results": [
{
"id": "mp-754458",
"created_at": "2022-09-04T14:44:12.027129Z",
"structure_string": "Li3 Cu1 Ni2 O6\n1.0\n1.468321 6.193944 0.000000\n-1.468321 6.193944 0.000000\n0.000000 1.472318 5.687671\nLi Cu Ni O\n3 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.168387 0.168387 0.164076 Li\n0.831613 0.831613 0.835924 Li\n0.500000 0.500000 0.000000 Cu\n0.168077 0.168077 0.668133 Ni\n0.831923 0.831923 0.331867 Ni\n0.662471 0.662471 0.904553 O\n0.324801 0.324801 0.576510 O\n0.337529 0.337529 0.095447 O\n0.989240 0.989240 0.243607 O\n0.010760 0.010760 0.756393 O\n0.675199 0.675199 0.423490 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 4.779157346234617,
"density_atomic": 0.1159921233689985,
"volume": 103.45530068300542,
"volume_molar": 5.19185319234319,
"formula_full": "Li3 Cu1 Ni2 O6",
"formula_reduced": "Li3Cu(NiO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -68.36446766,
"energy_per_atom": -5.697038971666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.16046766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0008976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.582000Z",
"spacegroup": 12
},
{
"id": "mp-1184033",
"created_at": "2022-09-04T14:44:12.096939Z",
"structure_string": "Ga1 Fe1 O3\n1.0\n3.811283 0.000000 0.000000\n0.000000 3.811283 0.000000\n0.000000 0.000000 3.811283\nGa Fe O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-O",
"density": 5.205957994132141,
"density_atomic": 0.09031427732515099,
"volume": 55.3622322858092,
"volume_molar": 6.667983112259191,
"formula_full": "Ga1 Fe1 O3",
"formula_reduced": "GaFeO3",
"formula_anonymous": "ABC3",
"energy": -31.42869924,
"energy_per_atom": -6.285739848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.11169924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9359016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.513000Z",
"spacegroup": 221
},
{
"id": "mp-862745",
"created_at": "2022-09-04T14:44:12.032221Z",
"structure_string": "Sr2 Li1 Pt1\n1.0\n0.000000 3.811296 3.811296\n3.811296 0.000000 3.811296\n3.811296 3.811296 0.000000\nSr Li Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Pt"
],
"chemical_system": "Li-Pt-Sr",
"density": 5.657799863569536,
"density_atomic": 0.0361253412663238,
"volume": 110.72559759397532,
"volume_molar": 16.67012836115092,
"formula_full": "Sr2 Li1 Pt1",
"formula_reduced": "Sr2LiPt",
"formula_anonymous": "ABC2",
"energy": -12.92632743,
"energy_per_atom": -3.2315818575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.92632743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.762000Z",
"spacegroup": 225
},
{
"id": "mp-1348763",
"created_at": "2022-09-04T14:44:11.820172Z",
"structure_string": "Sr10 Cu5 Mo3 W2 O30\n1.0\n5.494926 0.000000 0.000000\n2.748274 5.053821 0.000000\n2.741767 0.227668 23.055125\nSr Cu Mo W O\n10 5 3 2 30\ndirect\n0.349931 0.150070 0.950062 Sr\n0.149979 0.349919 0.549935 Sr\n0.949917 0.550041 0.150346 Sr\n0.750202 0.749905 0.749494 Sr\n0.549915 0.950061 0.350140 Sr\n0.050083 0.449959 0.849654 Sr\n0.850021 0.650081 0.450065 Sr\n0.650069 0.849930 0.049938 Sr\n0.450085 0.049939 0.649860 Sr\n0.249798 0.250095 0.250506 Sr\n0.000000 0.500000 0.000000 Cu\n0.799986 0.699894 0.599974 Cu\n0.599379 0.899722 0.200483 Cu\n0.400621 0.100278 0.799517 Cu\n0.200014 0.300106 0.400026 Cu\n0.900134 0.600261 0.299972 Mo\n0.500000 0.000000 0.500000 Mo\n0.099866 0.399739 0.700028 Mo\n0.700592 0.801072 0.899727 W\n0.299408 0.198928 0.100273 W\n0.837873 0.121667 0.945891 O\n0.637695 0.321379 0.545934 O\n0.437658 0.521241 0.145979 O\n0.237371 0.720518 0.745852 O\n0.037805 0.921618 0.345888 O\n0.562342 0.478759 0.854021 O\n0.362305 0.678621 0.454066 O\n0.162127 0.878333 0.054109 O\n0.962195 0.078382 0.654112 O\n0.762629 0.279482 0.254148 O\n0.616991 0.374712 0.041719 O\n0.217616 0.774857 0.241784 O\n0.817255 0.174785 0.441754 O\n0.417309 0.574653 0.641770 O\n0.017711 0.975171 0.841563 O\n0.383009 0.625288 0.958281 O\n0.982289 0.024829 0.158437 O\n0.582691 0.425347 0.358230 O\n0.182745 0.825215 0.558246 O\n0.782384 0.225143 0.758216 O\n0.489078 0.920885 0.859720 O\n0.088318 0.320142 0.059907 O\n0.689338 0.720772 0.259807 O\n0.289047 0.120456 0.459833 O\n0.888942 0.520324 0.659818 O\n0.911682 0.679858 0.940093 O\n0.510922 0.079115 0.140280 O\n0.111058 0.479676 0.340182 O\n0.710953 0.879544 0.540167 O\n0.310662 0.279228 0.740193 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Cu",
"Mo",
"W",
"O"
],
"chemical_system": "Cu-Mo-O-Sr-W",
"density": 6.041520045688553,
"density_atomic": 0.07809456663757042,
"volume": 640.2494072608831,
"volume_molar": 7.711344104063208,
"formula_full": "Sr10 Cu5 Mo3 W2 O30",
"formula_reduced": "Sr10Cu5Mo3(WO15)2",
"formula_anonymous": "A2B3C5D10E30",
"energy": -161.63475097999998,
"energy_per_atom": -3.2326950195999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.54275098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0957122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.258000Z",
"spacegroup": 2
},
{
"id": "mp-1181539",
"created_at": "2022-09-04T14:44:12.023535Z",
"structure_string": "Cu1 Br2 N6\n1.0\n4.604520 4.604520 0.000000\n0.000000 4.604520 3.338227\n4.604520 0.000000 3.338227\nCu Br N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n0.198631 0.801369 0.198631 N\n0.801369 0.801369 0.198631 N\n0.198631 0.198631 0.801369 N\n0.801369 0.198631 0.801369 N\n0.416738 0.583262 0.583262 N\n0.583262 0.416738 0.416738 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cu",
"Br",
"N"
],
"chemical_system": "Br-Cu-N",
"density": 3.6060369941958834,
"density_atomic": 0.06358108297127132,
"volume": 141.5515367057618,
"volume_molar": 9.47159198707116,
"formula_full": "Cu1 Br2 N6",
"formula_reduced": "Cu(BrN3)2",
"formula_anonymous": "AB2C6",
"energy": -41.34089659,
"energy_per_atom": -4.593432954444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.17489659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8074177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.187000Z",
"spacegroup": 139
},
{
"id": "mp-2390",
"created_at": "2022-09-04T14:44:11.849286Z",
"structure_string": "Yb1 P1\n1.0\n0.000000 2.900116 2.900116\n2.900116 0.000000 2.900116\n2.900116 2.900116 0.000000\nYb P\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Yb",
"P"
],
"chemical_system": "P-Yb",
"density": 6.944363697535891,
"density_atomic": 0.04099717124930747,
"volume": 48.78385359413753,
"volume_molar": 14.689161657956408,
"formula_full": "Yb1 P1",
"formula_reduced": "YbP",
"formula_anonymous": "AB",
"energy": -8.42080447,
"energy_per_atom": -4.210402235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.42080447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0284896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.985000Z",
"spacegroup": 225
},
{
"id": "mp-1224097",
"created_at": "2022-09-04T14:44:11.807649Z",
"structure_string": "K4 N2 O5\n1.0\n-2.572709 2.687140 8.002229\n2.572709 -2.687140 8.002229\n2.572709 2.687140 -8.002229\nK N O\n4 2 5\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.664902 0.664902 0.000000 K\n0.335098 0.335098 0.000000 K\n0.880400 0.880400 0.000000 N\n0.119600 0.119600 0.000000 N\n0.500000 0.500000 0.000000 O\n0.039917 0.838268 0.201649 O\n0.636619 0.838268 0.798351 O\n0.960083 0.161732 0.798351 O\n0.363381 0.161732 0.201649 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"K",
"N",
"O"
],
"chemical_system": "K-N-O",
"density": 1.984104468262125,
"density_atomic": 0.049709656124211236,
"volume": 221.2849747444223,
"volume_molar": 12.114629690763236,
"formula_full": "K4 N2 O5",
"formula_reduced": "K4N2O5",
"formula_anonymous": "A2B4C5",
"energy": -59.86375222,
"energy_per_atom": -5.442159292727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.42875222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.662000Z",
"spacegroup": 71
},
{
"id": "mp-1182750",
"created_at": "2022-09-04T14:44:11.843896Z",
"structure_string": "Cr6 C16 N12 Cl24\n1.0\n6.997437 0.000000 0.000000\n0.000000 11.687042 0.000000\n0.000000 0.000000 19.980132\nCr C N Cl\n6 16 12 24\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.657527 0.384023 Cr\n0.500000 0.342473 0.615977 Cr\n0.000000 0.157526 0.115977 Cr\n0.000000 0.842473 0.884023 Cr\n0.500000 0.079240 0.200239 C\n0.500000 0.920760 0.799761 C\n0.000000 0.579240 0.299761 C\n0.000000 0.420760 0.700239 C\n0.500000 0.901933 0.127983 C\n0.500000 0.098067 0.872017 C\n0.000000 0.401933 0.372017 C\n0.000000 0.598067 0.627983 C\n0.500000 0.388574 0.062906 C\n0.500000 0.611426 0.937094 C\n0.000000 0.888574 0.437094 C\n0.000000 0.111426 0.562906 C\n0.500000 0.406603 0.188011 C\n0.500000 0.593397 0.811989 C\n0.000000 0.906603 0.311989 C\n0.000000 0.093397 0.688011 C\n0.500000 0.986386 0.162493 N\n0.500000 0.013614 0.837507 N\n0.000000 0.486386 0.337507 N\n0.000000 0.513614 0.662493 N\n0.500000 0.398267 0.125659 N\n0.500000 0.601733 0.874341 N\n0.000000 0.898267 0.374341 N\n0.000000 0.101733 0.625659 N\n0.500000 0.152123 0.424188 N\n0.500000 0.847877 0.575812 N\n0.000000 0.652123 0.075812 N\n0.000000 0.347877 0.924188 N\n0.791340 0.644062 0.277033 Cl\n0.791340 0.355938 0.722967 Cl\n0.708660 0.144062 0.222967 Cl\n0.708660 0.855938 0.777033 Cl\n0.208660 0.355938 0.722967 Cl\n0.208660 0.644062 0.277033 Cl\n0.291340 0.855938 0.777033 Cl\n0.291340 0.144062 0.222967 Cl\n0.500000 0.453761 0.384727 Cl\n0.500000 0.546239 0.615273 Cl\n0.000000 0.953761 0.115273 Cl\n0.000000 0.046239 0.884727 Cl\n0.730714 0.640549 0.468285 Cl\n0.730714 0.359451 0.531715 Cl\n0.769286 0.140549 0.031715 Cl\n0.769286 0.859451 0.968285 Cl\n0.269286 0.359451 0.531715 Cl\n0.269286 0.640549 0.468285 Cl\n0.230714 0.859451 0.968285 Cl\n0.230714 0.140549 0.031715 Cl\n0.500000 0.844007 0.361209 Cl\n0.500000 0.155993 0.638791 Cl\n0.000000 0.344007 0.138791 Cl\n0.000000 0.655993 0.861209 Cl\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Cr",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cr-N",
"density": 1.5478740438924874,
"density_atomic": 0.03549654131152718,
"volume": 1633.9620102977478,
"volume_molar": 16.965429693975185,
"formula_full": "Cr6 C16 N12 Cl24",
"formula_reduced": "Cr3C8(NCl2)6",
"formula_anonymous": "A3B6C8D12",
"energy": -327.63919027,
"energy_per_atom": -5.64895155637931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.57119027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.621000Z",
"spacegroup": 58
},
{
"id": "mp-1178442",
"created_at": "2022-09-04T14:44:11.847572Z",
"structure_string": "Co5 P8 O28\n1.0\n-6.559049 0.000000 0.000000\n0.564760 8.187649 0.000000\n-0.148066 -3.217026 -9.671791\nCo P O\n5 8 28\ndirect\n0.275613 0.881533 0.616111 Co\n0.339682 0.873423 0.060423 Co\n0.500000 0.500000 0.000000 Co\n0.660318 0.126577 0.939577 Co\n0.724387 0.118467 0.383889 Co\n0.162738 0.201781 0.014031 P\n0.190539 0.182874 0.303614 P\n0.272395 0.551970 0.742146 P\n0.479068 0.750048 0.317079 P\n0.520932 0.249952 0.682921 P\n0.727605 0.448030 0.257854 P\n0.809461 0.817126 0.696386 P\n0.837262 0.798219 0.985969 P\n0.034312 0.852293 0.068443 O\n0.013945 0.097683 0.365449 O\n0.071750 0.451430 0.732025 O\n0.099092 0.219469 0.170347 O\n0.252272 0.378653 0.013119 O\n0.249122 0.351859 0.413796 O\n0.287844 0.688394 0.666556 O\n0.307832 0.803623 0.420181 O\n0.354073 0.641498 0.894038 O\n0.336789 0.115511 0.652471 O\n0.331028 0.069046 0.970691 O\n0.410262 0.706534 0.164082 O\n0.364236 0.063233 0.250751 O\n0.450674 0.426176 0.670002 O\n0.549326 0.573824 0.329998 O\n0.635764 0.936767 0.749249 O\n0.589738 0.293466 0.835918 O\n0.668972 0.930954 0.029309 O\n0.663211 0.884489 0.347529 O\n0.645927 0.358502 0.105962 O\n0.692168 0.196377 0.579819 O\n0.712156 0.311606 0.333444 O\n0.750878 0.648141 0.586204 O\n0.747728 0.621347 0.986881 O\n0.900908 0.780531 0.829653 O\n0.928250 0.548570 0.267975 O\n0.986055 0.902317 0.634551 O\n0.965688 0.147707 0.931557 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.166430457705628,
"density_atomic": 0.0789363174509479,
"volume": 519.4060392477513,
"volume_molar": 7.6291128779122985,
"formula_full": "Co5 P8 O28",
"formula_reduced": "Co5(P2O7)4",
"formula_anonymous": "A5B8C28",
"energy": -303.57684493,
"energy_per_atom": -7.40431329097561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.15084493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.072343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.888000Z",
"spacegroup": 2
},
{
"id": "mp-20917",
"created_at": "2022-09-04T14:44:11.854036Z",
"structure_string": "U4 Fe6 Ge2\n1.0\n2.570061 -4.451477 0.000000\n2.570061 4.451477 0.000000\n0.000000 0.000000 7.856573\nU Fe Ge\n4 6 2\ndirect\n0.333333 0.666667 0.421659 U\n0.666667 0.333333 0.921659 U\n0.666667 0.333333 0.578341 U\n0.333333 0.666667 0.078341 U\n0.658631 0.829316 0.750000 Fe\n0.341369 0.170684 0.250000 Fe\n0.170684 0.341369 0.750000 Fe\n0.829316 0.170684 0.250000 Fe\n0.829316 0.658631 0.250000 Fe\n0.170684 0.829316 0.750000 Fe\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-U",
"density": 13.231911881268784,
"density_atomic": 0.06675296105569774,
"volume": 179.76730635195895,
"volume_molar": 9.021533524146157,
"formula_full": "U4 Fe6 Ge2",
"formula_reduced": "U2Fe3Ge",
"formula_anonymous": "AB2C3",
"energy": -108.43187586,
"energy_per_atom": -9.035989655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.43187586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.547012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.610000Z",
"spacegroup": 194
},
{
"id": "mp-1022889",
"created_at": "2022-09-04T14:44:12.196248Z",
"structure_string": "Mg12 Mn2 B2\n1.0\n4.404318 0.000000 0.000000\n0.000000 6.351141 0.000000\n0.000000 0.000000 10.839751\nMg Mn B\n12 2 2\ndirect\n0.000000 0.270209 0.089810 Mg\n0.000000 0.729791 0.089810 Mg\n0.000000 0.500000 0.833722 Mg\n0.500000 0.231747 0.900859 Mg\n0.500000 0.768253 0.900859 Mg\n0.500000 0.500000 0.662492 Mg\n0.000000 0.770209 0.589810 Mg\n0.000000 0.229791 0.589810 Mg\n0.000000 0.000000 0.333722 Mg\n0.500000 0.731747 0.400859 Mg\n0.500000 0.268253 0.400859 Mg\n0.500000 0.000000 0.162492 Mg\n0.000000 0.500000 0.303231 Mn\n0.000000 0.000000 0.803231 Mn\n0.500000 0.500000 0.219218 B\n0.500000 0.000000 0.719218 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"B"
],
"chemical_system": "B-Mg-Mn",
"density": 2.3174054111994127,
"density_atomic": 0.05276795379826523,
"volume": 303.21433461621183,
"volume_molar": 11.41249627192855,
"formula_full": "Mg12 Mn2 B2",
"formula_reduced": "Mg6MnB",
"formula_anonymous": "ABC6",
"energy": -44.73176855,
"energy_per_atom": -2.795735534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.73176855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6201782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.182000Z",
"spacegroup": 38
},
{
"id": "mp-1200402",
"created_at": "2022-09-04T14:44:11.926522Z",
"structure_string": "Y5 Mg5 Al12 Fe4 Si6\n1.0\n11.911207 0.000000 0.000000\n0.000000 11.911207 0.000000\n0.000000 0.000000 3.998593\nY Mg Al Fe Si\n5 5 12 4 6\ndirect\n0.251706 0.500000 0.000000 Y\n0.748294 0.500000 0.000000 Y\n0.500000 0.748294 0.000000 Y\n0.500000 0.251706 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.202103 0.202103 0.000000 Mg\n0.797897 0.797897 0.000000 Mg\n0.202103 0.797897 0.000000 Mg\n0.797897 0.202103 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.112224 0.372801 0.500000 Al\n0.887776 0.627199 0.500000 Al\n0.112224 0.627199 0.500000 Al\n0.887776 0.372801 0.500000 Al\n0.372801 0.887776 0.500000 Al\n0.627199 0.112224 0.500000 Al\n0.372801 0.112224 0.500000 Al\n0.627199 0.887776 0.500000 Al\n0.331529 0.331529 0.500000 Al\n0.668471 0.668471 0.500000 Al\n0.331529 0.668471 0.500000 Al\n0.668471 0.331529 0.500000 Al\n0.305983 0.000000 0.000000 Fe\n0.694017 0.000000 0.000000 Fe\n0.000000 0.694017 0.000000 Fe\n0.000000 0.305983 0.000000 Fe\n0.189214 0.000000 0.500000 Si\n0.810786 0.000000 0.500000 Si\n0.000000 0.810786 0.500000 Si\n0.000000 0.189214 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Y",
"Mg",
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Mg-Si-Y",
"density": 3.751677068855824,
"density_atomic": 0.056406770140834374,
"volume": 567.307788056355,
"volume_molar": 10.676272980998801,
"formula_full": "Y5 Mg5 Al12 Fe4 Si6",
"formula_reduced": "Y5Mg5Al12(Fe2Si3)2",
"formula_anonymous": "A4B5C5D6E12",
"energy": -163.33681294000002,
"energy_per_atom": -5.1042754043750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.76281294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.781000Z",
"spacegroup": 123
}
]
}