HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": null,
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12193",
"results": [
{
"id": "mp-632657",
"created_at": "2022-09-04T14:48:05.778865Z",
"structure_string": "Zr2 N2 Cl2\n1.0\n1.725959 -2.989450 0.000000\n1.725959 2.989450 0.000000\n0.000000 0.000000 12.234110\nZr N Cl\n2 2 2\ndirect\n0.000000 0.000000 0.816690 Zr\n0.000000 0.000000 0.183310 Zr\n0.666667 0.333333 0.868523 N\n0.333333 0.666667 0.131477 N\n0.333333 0.666667 0.663220 Cl\n0.666667 0.333333 0.336780 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 3.700826534882423,
"density_atomic": 0.04752554488353707,
"volume": 126.24789499422256,
"volume_molar": 12.671376571815127,
"formula_full": "Zr2 N2 Cl2",
"formula_reduced": "ZrNCl",
"formula_anonymous": "ABC",
"energy": -48.607731900000005,
"energy_per_atom": -8.10128865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.6577319,
"band_gap": 3.0325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.936000Z",
"spacegroup": 164
},
{
"id": "mp-16978",
"created_at": "2022-09-04T14:48:05.818208Z",
"structure_string": "Ba6 Mg2 Sb4 O18\n1.0\n2.966943 -5.138896 0.000000\n2.966943 5.138896 0.000000\n0.000000 0.000000 14.658418\nBa Mg Sb O\n6 2 4 18\ndirect\n0.333333 0.666667 0.587909 Ba\n0.666667 0.333333 0.087909 Ba\n0.666667 0.333333 0.412091 Ba\n0.333333 0.666667 0.912091 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.651497 Sb\n0.333333 0.666667 0.151497 Sb\n0.666667 0.333333 0.848503 Sb\n0.333333 0.666667 0.348503 Sb\n0.169091 0.830909 0.083694 O\n0.169091 0.338181 0.083694 O\n0.661819 0.830909 0.083694 O\n0.338181 0.169091 0.583694 O\n0.830909 0.661819 0.916306 O\n0.830909 0.169091 0.583694 O\n0.830909 0.661819 0.583694 O\n0.169091 0.830909 0.416306 O\n0.661819 0.830909 0.416306 O\n0.338181 0.169091 0.916306 O\n0.830909 0.169091 0.916306 O\n0.169091 0.338181 0.416306 O\n0.481674 0.963349 0.250000 O\n0.518326 0.481674 0.750000 O\n0.963349 0.481674 0.750000 O\n0.036651 0.518326 0.250000 O\n0.481674 0.518326 0.250000 O\n0.518326 0.036651 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Sb",
"O"
],
"chemical_system": "Ba-Mg-O-Sb",
"density": 6.120756014948521,
"density_atomic": 0.06711585478156006,
"volume": 446.9882727060557,
"volume_molar": 8.972754321017112,
"formula_full": "Ba6 Mg2 Sb4 O18",
"formula_reduced": "Ba3MgSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -201.28003525000003,
"energy_per_atom": -6.709334508333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.91403525,
"band_gap": 2.6296,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.285000Z",
"spacegroup": 194
},
{
"id": "mp-11495",
"created_at": "2022-09-04T14:48:05.824109Z",
"structure_string": "Lu1 Ru1\n1.0\n3.332703 0.000000 0.000000\n0.000000 3.332703 0.000000\n0.000000 0.000000 3.332703\nLu Ru\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Lu",
"Ru"
],
"chemical_system": "Lu-Ru",
"density": 12.383019561505579,
"density_atomic": 0.054030645789506955,
"volume": 37.01602989887659,
"volume_molar": 11.145787121370168,
"formula_full": "Lu1 Ru1",
"formula_reduced": "LuRu",
"formula_anonymous": "AB",
"energy": -14.73301107,
"energy_per_atom": -7.366505535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.73301107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.461000Z",
"spacegroup": 221
},
{
"id": "mp-1105933",
"created_at": "2022-09-04T14:48:06.463363Z",
"structure_string": "La4 Cr4 Se12\n1.0\n4.006468 0.000000 0.000000\n0.000000 8.249370 0.000000\n0.000000 0.000000 13.840505\nLa Cr Se\n4 4 12\ndirect\n0.250000 0.095029 0.828865 La\n0.250000 0.595029 0.671135 La\n0.750000 0.904971 0.171135 La\n0.750000 0.404971 0.328865 La\n0.250000 0.339006 0.051977 Cr\n0.250000 0.839006 0.448023 Cr\n0.750000 0.660994 0.948023 Cr\n0.750000 0.160994 0.551977 Cr\n0.250000 0.191501 0.212209 Se\n0.250000 0.691501 0.287791 Se\n0.750000 0.808499 0.787791 Se\n0.750000 0.308499 0.712209 Se\n0.250000 0.340278 0.496425 Se\n0.250000 0.840278 0.003575 Se\n0.750000 0.659722 0.503575 Se\n0.750000 0.159722 0.996425 Se\n0.250000 0.487487 0.893789 Se\n0.250000 0.987487 0.606211 Se\n0.750000 0.512513 0.106211 Se\n0.750000 0.012513 0.393789 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Cr",
"Se"
],
"chemical_system": "Cr-La-Se",
"density": 6.211503881673184,
"density_atomic": 0.04372155481084564,
"volume": 457.44027371686167,
"volume_molar": 13.773848588079346,
"formula_full": "La4 Cr4 Se12",
"formula_reduced": "LaCrSe3",
"formula_anonymous": "ABC3",
"energy": -131.77829978,
"energy_per_atom": -6.588914989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.11429978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9796215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.339000Z",
"spacegroup": 62
},
{
"id": "mp-1027159",
"created_at": "2022-09-04T14:48:06.695396Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.628980 -2.821477 0.000000\n1.628980 2.821477 0.000000\n0.000000 0.000000 36.709406\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093887 Mo\n0.333333 0.666667 0.469676 Mo\n0.666667 0.333333 0.281780 W\n0.666667 0.333333 0.657570 W\n0.333333 0.666667 0.328265 Se\n0.333333 0.666667 0.704047 Se\n0.333333 0.666667 0.235303 Se\n0.333333 0.666667 0.611067 Se\n0.666667 0.333333 0.051876 S\n0.666667 0.333333 0.427655 S\n0.666667 0.333333 0.135937 S\n0.666667 0.333333 0.511684 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.938966655212676,
"density_atomic": 0.035561627344219034,
"volume": 337.44237528406427,
"volume_molar": 16.934379019578166,
"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy": -90.40921361,
"energy_per_atom": -7.534101134166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.50921361,
"band_gap": 0.5594999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.737000Z",
"spacegroup": 156
},
{
"id": "mp-1273461",
"created_at": "2022-09-04T14:48:05.508442Z",
"structure_string": "Li16 Si8 Ni4 O28\n1.0\n-1.105205 0.032730 6.686183\n-9.619423 0.018363 0.110106\n0.016490 -9.019137 -0.046155\nLi Si Ni O\n16 8 4 28\ndirect\n0.443240 0.851390 0.490269 Li\n0.441511 0.352585 0.243606 Li\n0.432937 0.853805 0.992928 Li\n0.437545 0.352402 0.740513 Li\n0.566950 0.648779 0.240417 Li\n0.557918 0.149969 0.991210 Li\n0.562507 0.648498 0.743479 Li\n0.569136 0.147194 0.493534 Li\n0.147561 0.787745 0.241339 Li\n0.147842 0.287940 0.997578 Li\n0.142051 0.785847 0.750378 Li\n0.146762 0.284726 0.497035 Li\n0.853213 0.709299 0.496919 Li\n0.854605 0.212119 0.252488 Li\n0.854697 0.712326 0.996045 Li\n0.849416 0.209587 0.743356 Li\n0.715837 0.926647 0.253794 Si\n0.711925 0.424371 0.006299 Si\n0.705395 0.924624 0.755935 Si\n0.709161 0.427973 0.507058 Si\n0.286522 0.577861 0.502866 Si\n0.293374 0.076288 0.256264 Si\n0.289459 0.574092 0.003383 Si\n0.282887 0.074439 0.753770 Si\n0.006632 0.488340 0.749716 Ni\n0.009705 0.985119 0.499876 Ni\n0.006790 0.491392 0.249873 Ni\n0.991735 0.012112 0.999961 Ni\n0.499516 0.504261 0.408953 O\n0.503017 0.003264 0.158875 O\n0.500841 0.498802 0.908625 O\n0.493610 0.999026 0.658784 O\n0.231949 0.948242 0.356548 O\n0.229645 0.447855 0.107686 O\n0.218875 0.950716 0.860486 O\n0.226512 0.450254 0.605091 O\n0.775143 0.552872 0.612714 O\n0.780937 0.051055 0.361110 O\n0.778178 0.550775 0.109634 O\n0.767058 0.053349 0.857212 O\n0.891716 0.872961 0.131426 O\n0.887804 0.365461 0.886172 O\n0.882645 0.867483 0.636517 O\n0.886349 0.370920 0.387470 O\n0.108122 0.632527 0.380523 O\n0.113914 0.134836 0.136779 O\n0.109696 0.627372 0.881831 O\n0.104507 0.128698 0.631188 O\n0.661616 0.796650 0.349844 O\n0.658887 0.294729 0.104258 O\n0.651560 0.796820 0.855063 O\n0.654094 0.298353 0.603032 O\n0.338504 0.708455 0.601448 O\n0.347191 0.205994 0.355145 O\n0.344278 0.704134 0.100459 O\n0.336519 0.206667 0.849237 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.9211283939440773,
"density_atomic": 0.0967230330872732,
"volume": 578.9727452970917,
"volume_molar": 6.226170300683418,
"formula_full": "Li16 Si8 Ni4 O28",
"formula_reduced": "Li4Si2NiO7",
"formula_anonymous": "AB2C4D7",
"energy": -381.92797789,
"energy_per_atom": -6.820142462321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.52797789,
"band_gap": 3.6686,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.00022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.406000Z",
"spacegroup": 1
},
{
"id": "mp-1066989",
"created_at": "2022-09-04T14:48:05.537059Z",
"structure_string": "H2\n1.0\n1.312194 -2.252960 0.000000\n1.312194 2.252960 0.000000\n0.000000 0.000000 2.608958\nH\n2\ndirect\n0.582655 0.417345 0.000000 H\n0.417345 0.582655 0.000000 H\n",
"nsites": 2,
"nelements": 1,
"elements": [
"H"
],
"chemical_system": "H",
"density": 0.2170027119837974,
"density_atomic": 0.12965264572492172,
"volume": 15.425832529814404,
"volume_molar": 4.644826741736463,
"formula_full": "H2",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -6.68052013,
"energy_per_atom": -3.340260065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.68052013,
"band_gap": 6.2332,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.242000Z",
"spacegroup": 65
}
]
}