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=-total_magnetization&page=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12150",
"results": [
{
"id": "mp-1228007",
"created_at": "2022-09-04T14:39:33.588531Z",
"structure_string": "Ba2 Al4 O8\n1.0\n2.644351 4.555090 0.000000\n-2.644351 4.555090 0.000000\n0.000000 0.101501 8.969915\nBa Al O\n2 4 8\ndirect\n0.999577 0.001256 0.750240 Ba\n0.998744 0.000423 0.249760 Ba\n0.661065 0.674262 0.554340 Al\n0.325738 0.338935 0.445660 Al\n0.323765 0.341321 0.054264 Al\n0.658679 0.676235 0.945736 Al\n0.640723 0.703387 0.749570 O\n0.296613 0.359277 0.250430 O\n0.640548 0.001633 0.487296 O\n0.355348 0.644652 0.500000 O\n0.998367 0.359452 0.512704 O\n0.353205 0.002206 0.008994 O\n0.636996 0.363004 0.000000 O\n0.997794 0.646795 0.991006 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.9235081434053085,
"density_atomic": 0.06478786209321519,
"volume": 216.08985923716918,
"volume_molar": 9.29516820810585,
"formula_full": "Ba2 Al4 O8",
"formula_reduced": "BaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -106.61866629,
"energy_per_atom": -7.615619020714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.12266629,
"band_gap": 3.9754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.550000Z",
"spacegroup": 5
},
{
"id": "mp-549058",
"created_at": "2022-09-04T14:39:29.291829Z",
"structure_string": "Ba4 Fe4 Se4 O2 F4\n1.0\n4.180273 0.000324 -0.850110\n-0.173291 4.176519 -0.850285\n3.892541 4.058544 19.137466\nBa Fe Se O F\n4 4 4 2 4\ndirect\n0.999987 0.999987 0.329744 Ba\n0.499987 0.499987 0.829744 Ba\n0.500013 0.500013 0.170256 Ba\n0.000013 0.000013 0.670256 Ba\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.499776 0.499780 0.409556 Se\n0.999776 0.999780 0.909556 Se\n0.000224 0.000221 0.090444 Se\n0.500224 0.500221 0.590444 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.999995 0.500002 0.250006 F\n0.499995 0.000002 0.750006 F\n0.500005 0.999998 0.249994 F\n0.000005 0.499998 0.749994 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Fe",
"Se",
"O",
"F"
],
"chemical_system": "Ba-F-Fe-O-Se",
"density": 5.473996335153289,
"density_atomic": 0.04959156316579703,
"volume": 362.96496522647385,
"volume_molar": 12.143478397457393,
"formula_full": "Ba4 Fe4 Se4 O2 F4",
"formula_reduced": "Ba2Fe2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -115.08756733,
"energy_per_atom": -6.393753740555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.95356733,
"band_gap": 1.81,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.220000Z",
"spacegroup": 139
},
{
"id": "mp-1518342",
"created_at": "2022-09-04T14:39:29.798735Z",
"structure_string": "Ba1 Ca1 Sn1 W1 O6\n1.0\n0.000000 -4.225850 -4.225850\n4.225850 -0.000000 -4.225850\n4.225850 -4.225850 0.000000\nBa Ca Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.730917 0.269083 0.269083 O\n0.269083 0.730917 0.730917 O\n0.730917 0.269083 0.730917 O\n0.269083 0.730917 0.269083 O\n0.730917 0.730917 0.269083 O\n0.269083 0.269083 0.730917 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sn",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sn-W",
"density": 6.336693599410971,
"density_atomic": 0.06625639042084341,
"volume": 150.9288377541033,
"volume_molar": 9.089147056984125,
"formula_full": "Ba1 Ca1 Sn1 W1 O6",
"formula_reduced": "BaCaSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -75.92014503,
"energy_per_atom": -7.592014503,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.36014503,
"band_gap": 2.5834999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.410000Z",
"spacegroup": 216
},
{
"id": "mp-1041482",
"created_at": "2022-09-04T14:39:30.798204Z",
"structure_string": "Zn8 Si16 Sn8 O48\n1.0\n5.447991 0.000000 0.000000\n0.000000 9.375474 0.000000\n0.000000 0.000000 19.414786\nZn Si Sn O\n8 16 8 48\ndirect\n0.617419 0.142457 0.374183 Zn\n0.382581 0.857543 0.625817 Zn\n0.617419 0.642457 0.125817 Zn\n0.117419 0.857543 0.125817 Zn\n0.882581 0.142457 0.874183 Zn\n0.382581 0.357543 0.874183 Zn\n0.117419 0.357543 0.374183 Zn\n0.882581 0.642457 0.625817 Zn\n0.533630 0.661694 0.764947 Si\n0.692291 0.837068 0.482698 Si\n0.807709 0.837068 0.982698 Si\n0.966370 0.161694 0.235053 Si\n0.033630 0.338306 0.735053 Si\n0.466370 0.838306 0.264947 Si\n0.192291 0.662932 0.482698 Si\n0.692291 0.337068 0.017302 Si\n0.807709 0.337068 0.517302 Si\n0.966370 0.661694 0.264947 Si\n0.466370 0.338306 0.235053 Si\n0.533630 0.161694 0.735053 Si\n0.307709 0.162932 0.517302 Si\n0.033630 0.838306 0.764947 Si\n0.307709 0.662932 0.982698 Si\n0.192291 0.162932 0.017302 Si\n0.380232 0.973974 0.880359 Sn\n0.619768 0.026026 0.119641 Sn\n0.880232 0.026026 0.619641 Sn\n0.119768 0.973974 0.380359 Sn\n0.380232 0.473974 0.619641 Sn\n0.619768 0.526026 0.380359 Sn\n0.880232 0.526026 0.880359 Sn\n0.119768 0.473974 0.119641 Sn\n0.954016 0.507943 0.303522 O\n0.229402 0.008429 0.052807 O\n0.045984 0.492057 0.696478 O\n0.704728 0.331490 0.931910 O\n0.204728 0.168510 0.931910 O\n0.929805 0.235987 0.042850 O\n0.953004 0.661236 0.179561 O\n0.046996 0.838764 0.679561 O\n0.704728 0.831490 0.568090 O\n0.953004 0.161236 0.320439 O\n0.454016 0.492057 0.196478 O\n0.795272 0.331490 0.431910 O\n0.770598 0.991571 0.947193 O\n0.453004 0.838764 0.179561 O\n0.545984 0.007943 0.696478 O\n0.229402 0.508429 0.447193 O\n0.454016 0.992057 0.303522 O\n0.219835 0.745608 0.289306 O\n0.280165 0.745608 0.789306 O\n0.570195 0.735987 0.957150 O\n0.795272 0.831490 0.068090 O\n0.546996 0.661236 0.679561 O\n0.729402 0.491571 0.052807 O\n0.219835 0.245608 0.210694 O\n0.295272 0.168510 0.431910 O\n0.546996 0.161236 0.820439 O\n0.770598 0.491571 0.552807 O\n0.204728 0.668510 0.568090 O\n0.270598 0.508429 0.947193 O\n0.719835 0.754392 0.289306 O\n0.045984 0.992057 0.803522 O\n0.780165 0.754392 0.789306 O\n0.780165 0.254392 0.710694 O\n0.729402 0.991571 0.447193 O\n0.295272 0.668510 0.068090 O\n0.270598 0.008429 0.552807 O\n0.280165 0.245608 0.710694 O\n0.070195 0.764013 0.957150 O\n0.429805 0.764013 0.457150 O\n0.719835 0.254392 0.210694 O\n0.429805 0.264013 0.042850 O\n0.570195 0.235987 0.542850 O\n0.070195 0.264013 0.542850 O\n0.453004 0.338764 0.320439 O\n0.545984 0.507943 0.803522 O\n0.929805 0.735987 0.457150 O\n0.046996 0.338764 0.820439 O\n0.954016 0.007943 0.196478 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn-Zn",
"density": 4.504910481463488,
"density_atomic": 0.08067291760816901,
"volume": 991.6586925560645,
"volume_molar": 7.464885290562731,
"formula_full": "Zn8 Si16 Sn8 O48",
"formula_reduced": "ZnSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -570.74344181,
"energy_per_atom": -7.134293022625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.76744181,
"band_gap": 3.0589000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.126000Z",
"spacegroup": 61
},
{
"id": "mp-1023934",
"created_at": "2022-09-04T14:39:26.634275Z",
"structure_string": "Mo1 Se2\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 17.725712\nMo Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.094361 Se\n0.333333 0.666667 0.905639 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mo",
"Se"
],
"chemical_system": "Mo-Se",
"density": 2.4809439300963136,
"density_atomic": 0.017656102067916273,
"volume": 169.91292803248118,
"volume_molar": 34.10798565184504,
"formula_full": "Mo1 Se2",
"formula_reduced": "MoSe2",
"formula_anonymous": "AB2",
"energy": -20.79715566,
"energy_per_atom": -6.9323852200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.85315566,
"band_gap": 1.4311,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.061000Z",
"spacegroup": 187
},
{
"id": "mp-682548",
"created_at": "2022-09-04T14:39:32.751777Z",
"structure_string": "Cs5 Te3 H4 N1 Cl18\n1.0\n3.760976 -6.514201 0.000000\n3.760976 6.514201 0.000000\n0.000000 0.000000 18.426694\nCs Te H N Cl\n5 3 4 1 18\ndirect\n0.333333 0.666667 0.916764 Cs\n0.000000 0.000000 0.583326 Cs\n0.666667 0.333333 0.249910 Cs\n0.666667 0.333333 0.750002 Cs\n0.333333 0.666667 0.416653 Cs\n0.666667 0.333333 0.000287 Te\n0.333333 0.666667 0.666674 Te\n0.000000 0.000000 0.333037 Te\n0.075059 0.150118 0.102099 H\n0.849882 0.924941 0.102099 H\n0.000000 0.000000 0.026838 H\n0.075059 0.924941 0.102099 H\n0.000000 0.000000 0.083558 N\n0.828434 0.171566 0.919630 Cl\n0.171939 0.343878 0.747363 Cl\n0.656122 0.828061 0.747363 Cl\n0.343133 0.171566 0.919630 Cl\n0.838669 0.677338 0.413962 Cl\n0.494727 0.505273 0.585970 Cl\n0.171939 0.828061 0.747363 Cl\n0.828434 0.656867 0.919630 Cl\n0.322662 0.161331 0.413962 Cl\n0.010547 0.505273 0.585970 Cl\n0.504983 0.009967 0.080880 Cl\n0.161251 0.838749 0.252190 Cl\n0.838669 0.161331 0.413962 Cl\n0.494727 0.989453 0.585970 Cl\n0.990033 0.495017 0.080880 Cl\n0.677498 0.838749 0.252190 Cl\n0.504983 0.495017 0.080880 Cl\n0.161251 0.322502 0.252190 Cl\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Cs",
"Te",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-Cs-H-N-Te",
"density": 3.1329764199296752,
"density_atomic": 0.03433385410587976,
"volume": 902.8989260687507,
"volume_molar": 17.53994975754468,
"formula_full": "Cs5 Te3 H4 N1 Cl18",
"formula_reduced": "Cs5Te3H4NCl18",
"formula_anonymous": "AB3C4D5E18",
"energy": -115.16718828,
"energy_per_atom": -3.7150705896774197,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.75418828,
"band_gap": 2.6576,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.056000Z",
"spacegroup": 156
},
{
"id": "mp-27462",
"created_at": "2022-09-04T14:39:26.517285Z",
"structure_string": "Al2 P2 S8\n1.0\n5.712303 0.000000 0.000000\n0.000000 5.716446 0.000000\n0.000000 0.000000 11.466788\nAl P S\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.197847 0.276435 0.101916 S\n0.197847 0.723565 0.898084 S\n0.802153 0.276435 0.898084 S\n0.802153 0.723565 0.101916 S\n0.776404 0.800507 0.601208 S\n0.776404 0.199493 0.398792 S\n0.223596 0.800507 0.398792 S\n0.223596 0.199493 0.601208 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"P",
"S"
],
"chemical_system": "Al-P-S",
"density": 1.6516397676739525,
"density_atomic": 0.03204808779021515,
"volume": 374.4373167769408,
"volume_molar": 18.790951895228723,
"formula_full": "Al2 P2 S8",
"formula_reduced": "AlPS4",
"formula_anonymous": "ABC4",
"energy": -62.44219496000001,
"energy_per_atom": -5.203516246666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.41819496,
"band_gap": 2.6141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.886000Z",
"spacegroup": 16
},
{
"id": "mp-28320",
"created_at": "2022-09-04T14:39:26.520324Z",
"structure_string": "Pt12 I32\n1.0\n11.094471 0.000000 0.000000\n0.000000 12.008444 0.000000\n0.000000 0.000000 12.008444\nI Pt\n32 12\ndirect\n0.497823 0.129900 0.354616 I\n0.997823 0.870100 0.645384 I\n0.247823 0.854616 0.370100 I\n0.747823 0.145384 0.629900 I\n0.502177 0.354616 0.129900 I\n0.752177 0.370100 0.854616 I\n0.252177 0.629900 0.145384 I\n0.002177 0.645384 0.870100 I\n0.476536 0.125811 0.898201 I\n0.976536 0.874189 0.101799 I\n0.226536 0.398201 0.374189 I\n0.726536 0.601799 0.625811 I\n0.975106 0.376675 0.091610 I\n0.225106 0.408390 0.876675 I\n0.725106 0.591610 0.123325 I\n0.475106 0.623325 0.908390 I\n0.774894 0.876675 0.408390 I\n0.274894 0.123325 0.591610 I\n0.024894 0.091610 0.376675 I\n0.524894 0.908390 0.623325 I\n0.989689 0.382849 0.649768 I\n0.239689 0.850232 0.882849 I\n0.739689 0.149768 0.117151 I\n0.489689 0.617151 0.350232 I\n0.760311 0.882849 0.850232 I\n0.260311 0.117151 0.149768 I\n0.010311 0.649768 0.382849 I\n0.510311 0.350232 0.617151 I\n0.023464 0.101799 0.874189 I\n0.273464 0.625811 0.601799 I\n0.773464 0.374189 0.398201 I\n0.523464 0.898201 0.125811 I\n0.512072 0.129795 0.621026 Pt\n0.012072 0.870205 0.378974 Pt\n0.262072 0.121026 0.370205 Pt\n0.762072 0.878974 0.629795 Pt\n0.487928 0.621026 0.129795 Pt\n0.737928 0.370205 0.121026 Pt\n0.237928 0.629795 0.878974 Pt\n0.987928 0.378974 0.870205 Pt\n0.500000 0.125544 0.125544 Pt\n0.750000 0.374456 0.625544 Pt\n0.250000 0.625544 0.374456 Pt\n0.000000 0.874456 0.874456 Pt\n",
"nsites": 44,
"nelements": 2,
"elements": [
"I",
"Pt"
],
"chemical_system": "I-Pt",
"density": 6.644791716970244,
"density_atomic": 0.027502527204416777,
"volume": 1599.8529761633617,
"volume_molar": 21.896681404001566,
"formula_full": "Pt12 I32",
"formula_reduced": "Pt3I8",
"formula_anonymous": "A3B8",
"energy": -140.50963832999997,
"energy_per_atom": -3.193400871136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.38163833,
"band_gap": 0.6834000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.482000Z",
"spacegroup": 92
},
{
"id": "mp-1520422",
"created_at": "2022-09-04T14:39:26.599773Z",
"structure_string": "Ba8 Sm4 Bi4 O24\n1.0\n8.810118 -0.000000 0.000000\n0.000000 8.810118 0.000000\n0.000000 0.000000 8.810118\nBa Sm Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.228213 0.273415 0.508949 O\n0.228213 0.726585 0.491051 O\n0.771787 0.273415 0.491051 O\n0.771787 0.726585 0.508949 O\n0.273415 0.508949 0.228213 O\n0.726585 0.491051 0.228213 O\n0.273415 0.491051 0.771787 O\n0.726585 0.508949 0.771787 O\n0.508949 0.228213 0.273415 O\n0.491051 0.228213 0.726585 O\n0.491051 0.771787 0.273415 O\n0.508949 0.771787 0.726585 O\n0.271787 0.226585 0.991051 O\n0.271787 0.773415 0.008949 O\n0.728213 0.226585 0.008949 O\n0.728213 0.773415 0.991051 O\n0.226585 0.991051 0.271787 O\n0.773415 0.008949 0.271787 O\n0.226585 0.008949 0.728213 O\n0.773415 0.991051 0.728213 O\n0.991051 0.271787 0.226585 O\n0.008949 0.271787 0.773415 O\n0.008949 0.728213 0.226585 O\n0.991051 0.728213 0.773415 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Sm",
"density": 7.090572464605204,
"density_atomic": 0.0584944707050952,
"volume": 683.8253174674128,
"volume_molar": 10.295230792601116,
"formula_full": "Ba8 Sm4 Bi4 O24",
"formula_reduced": "Ba2SmBiO6",
"formula_anonymous": "ABC2D6",
"energy": -279.75652721,
"energy_per_atom": -6.99391318025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.26852721,
"band_gap": 1.75,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.989000Z",
"spacegroup": 201
},
{
"id": "mp-554765",
"created_at": "2022-09-04T14:39:26.586440Z",
"structure_string": "Ba1 Sb2 F12\n1.0\n5.739641 0.000000 0.000000\n-2.734648 5.053514 0.000000\n-0.848846 -1.860845 9.212457\nBa Sb F\n1 2 12\ndirect\n0.987890 0.963801 0.924938 Ba\n0.220259 0.499491 0.589463 Sb\n0.376459 0.694269 0.138908 Sb\n0.233656 0.903333 0.225141 F\n0.554201 0.672038 0.731338 F\n0.042573 0.517773 0.994694 F\n0.206564 0.381476 0.220600 F\n0.490295 0.488105 0.009319 F\n0.334090 0.270537 0.496116 F\n0.722189 0.865108 0.252535 F\n0.124297 0.730171 0.712698 F\n0.882429 0.344115 0.467898 F\n0.066788 0.244276 0.717967 F\n0.390910 0.775566 0.483084 F\n0.515399 0.959942 0.013299 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"F"
],
"chemical_system": "Ba-F-Sb",
"density": 3.7834667657006995,
"density_atomic": 0.056135498398652256,
"volume": 267.2105962875023,
"volume_molar": 10.72786548937915,
"formula_full": "Ba1 Sb2 F12",
"formula_reduced": "BaSb2F12",
"formula_anonymous": "AB2C12",
"energy": -78.0218723,
"energy_per_atom": -5.201458153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.4778723,
"band_gap": 4.040900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.632000Z",
"spacegroup": 1
},
{
"id": "mp-1031026",
"created_at": "2022-09-04T14:39:29.779578Z",
"structure_string": "Rb1 Li1 Mg6 O7\n1.0\n8.138383 0.000000 0.000000\n-0.000000 4.607344 0.000000\n0.000000 0.000000 4.607344\nRb Li Mg O\n1 1 6 7\ndirect\n0.427015 0.000000 -0.000000 Rb\n0.976670 0.000000 0.000000 Li\n0.004119 0.500000 0.500000 Mg\n0.514529 0.500000 0.500000 Mg\n0.252595 0.000000 0.500000 Mg\n0.754926 -0.000000 0.500000 Mg\n0.252595 0.500000 0.000000 Mg\n0.754926 0.500000 -0.000000 Mg\n0.754522 0.000000 0.000000 O\n0.259295 0.500000 0.500000 O\n0.759379 0.500000 0.500000 O\n0.018683 0.000000 0.500000 O\n0.501031 0.000000 0.500000 O\n0.018683 0.500000 -0.000000 O\n0.501031 0.500000 -0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.3664234442782055,
"density_atomic": 0.08682641226572123,
"volume": 172.7584914380016,
"volume_molar": 6.9358396861660045,
"formula_full": "Rb1 Li1 Mg6 O7",
"formula_reduced": "RbLiMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -81.54225663999999,
"energy_per_atom": -5.4361504426666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.73325664,
"band_gap": 2.0049,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.832000Z",
"spacegroup": 99
},
{
"id": "mp-1222444",
"created_at": "2022-09-04T14:39:32.773280Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.648610 -4.587527 0.000000\n2.648610 4.587527 0.000000\n0.000000 0.000000 11.448041\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.500000 0.500000 0.333333 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.666667 Al\n0.500000 0.500000 0.833333 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.166667 Si\n0.205695 0.805745 0.577782 O\n0.194255 0.399951 0.244449 O\n0.600049 0.794305 0.911116 O\n0.794305 0.194255 0.577782 O\n0.805745 0.600049 0.244449 O\n0.399951 0.205695 0.911116 O\n0.805745 0.205695 0.088884 O\n0.399951 0.194255 0.422218 O\n0.794305 0.600049 0.755551 O\n0.194255 0.794305 0.088884 O\n0.600049 0.805745 0.422218 O\n0.205695 0.399951 0.755551 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.2563294522110504,
"density_atomic": 0.07548514179579767,
"volume": 278.2004444902439,
"volume_molar": 7.977915410546739,
"formula_full": "Li3 Al3 Si3 O12",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -159.87398005,
"energy_per_atom": -7.613046669047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.62998005,
"band_gap": 4.796200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.211000Z",
"spacegroup": 180
}
]
}