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-769349",
"created_at": "2022-09-04T14:40:21.135033Z",
"structure_string": "Ba1 Ta6 O16\n1.0\n5.201546 -7.628262 0.000000\n5.201546 7.628262 0.000000\n0.000000 0.000000 3.918029\nBa Ta O\n1 6 16\ndirect\n0.599781 0.400219 0.500000 Ba\n0.007889 0.992111 0.000000 Ta\n0.369395 0.999237 0.000000 Ta\n0.794740 0.205260 0.000000 Ta\n0.247776 0.380169 0.000000 Ta\n0.000763 0.630605 0.000000 Ta\n0.619831 0.752224 0.000000 Ta\n0.568155 0.175894 0.000000 O\n0.246552 0.148959 0.000000 O\n0.017538 0.227543 0.000000 O\n0.824106 0.431845 0.000000 O\n0.477248 0.522752 0.000000 O\n0.162863 0.538265 0.000000 O\n0.851041 0.753448 0.000000 O\n0.461735 0.837137 0.000000 O\n0.143173 0.856827 0.000000 O\n0.772457 0.982462 0.000000 O\n0.274889 0.369075 0.500000 O\n0.371854 0.002921 0.500000 O\n0.003522 0.996478 0.500000 O\n0.786688 0.213312 0.500000 O\n0.997079 0.628146 0.500000 O\n0.630925 0.725111 0.500000 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.898833500456835,
"density_atomic": 0.07397281565788147,
"volume": 310.92503097858565,
"volume_molar": 8.141018705914798,
"formula_full": "Ba1 Ta6 O16",
"formula_reduced": "BaTa6O16",
"formula_anonymous": "AB6C16",
"energy": -229.97464094000003,
"energy_per_atom": -9.998897432173914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.98264094,
"band_gap": 2.1822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.743000Z",
"spacegroup": 38
},
{
"id": "mp-1185679",
"created_at": "2022-09-04T14:40:21.136019Z",
"structure_string": "Mg16 Al12 In1\n1.0\n7.465939 5.279228 0.000000\n-7.465939 5.279228 0.000000\n0.000000 5.225411 7.467632\nMg Al In\n16 12 1\ndirect\n0.000103 0.000103 0.345902 Mg\n0.341395 0.341395 0.663541 Mg\n0.313413 0.313413 0.288400 Mg\n0.001119 0.001119 0.000015 Mg\n0.396989 0.680448 0.002273 Mg\n0.286001 0.599626 0.400107 Mg\n0.685891 0.003021 0.600235 Mg\n0.654606 0.003264 0.994494 Mg\n0.318596 0.712252 0.683380 Mg\n0.998104 0.400654 0.317124 Mg\n0.400654 0.998104 0.317124 Mg\n0.712252 0.318596 0.683380 Mg\n0.003264 0.654606 0.994494 Mg\n0.003021 0.685891 0.600235 Mg\n0.599626 0.286001 0.400107 Mg\n0.680448 0.396989 0.002273 Mg\n0.632880 0.632880 0.178982 Al\n0.821582 0.821582 0.817515 Al\n0.178503 0.361252 0.007129 Al\n0.000003 0.186017 0.633201 Al\n0.634900 0.822268 0.358216 Al\n0.812005 0.180519 0.186638 Al\n0.997925 0.367459 0.816656 Al\n0.367459 0.997925 0.816656 Al\n0.180519 0.812005 0.186638 Al\n0.822268 0.634900 0.358216 Al\n0.186017 0.000003 0.633201 Al\n0.361252 0.178503 0.007129 Al\n0.609577 0.609577 0.706778 In\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"In"
],
"chemical_system": "Al-In-Mg",
"density": 2.334194208977355,
"density_atomic": 0.04926406427391792,
"volume": 588.6643830024717,
"volume_molar": 12.224206120135985,
"formula_full": "Mg16 Al12 In1",
"formula_reduced": "Mg16Al12In",
"formula_anonymous": "AB12C16",
"energy": -74.02602005,
"energy_per_atom": -2.552621381034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.02602005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.645000Z",
"spacegroup": 8
},
{
"id": "mp-731602",
"created_at": "2022-09-04T14:40:21.138216Z",
"structure_string": "Mn4 N4 O16\n1.0\n5.793327 0.000000 0.000000\n0.000000 7.623822 0.000000\n0.000000 0.000000 9.390701\nMn N O\n4 4 16\ndirect\n0.250000 0.304309 0.934809 Mn\n0.250000 0.195691 0.434809 Mn\n0.750000 0.695691 0.065191 Mn\n0.750000 0.804309 0.565191 Mn\n0.250000 0.839421 0.821239 N\n0.250000 0.660579 0.321239 N\n0.750000 0.160579 0.178761 N\n0.750000 0.339421 0.678761 N\n0.250000 0.454737 0.813533 O\n0.250000 0.045263 0.313533 O\n0.750000 0.545263 0.186467 O\n0.750000 0.954737 0.686467 O\n0.250000 0.394000 0.090273 O\n0.250000 0.106000 0.590273 O\n0.750000 0.606000 0.909727 O\n0.750000 0.894000 0.409727 O\n0.021128 0.183770 0.917327 O\n0.478872 0.316230 0.417327 O\n0.521128 0.816230 0.082673 O\n0.978872 0.683770 0.582673 O\n0.978872 0.816230 0.082673 O\n0.521128 0.683770 0.582673 O\n0.478872 0.183770 0.917327 O\n0.021128 0.316230 0.417327 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"N",
"O"
],
"chemical_system": "Mn-N-O",
"density": 2.128989995292589,
"density_atomic": 0.057864531121582366,
"volume": 414.7618503910845,
"volume_molar": 10.407309353888218,
"formula_full": "Mn4 N4 O16",
"formula_reduced": "MnNO4",
"formula_anonymous": "ABC4",
"energy": -140.82484726,
"energy_per_atom": -5.867701969166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.16084726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0010246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.355000Z",
"spacegroup": 62
},
{
"id": "mp-1389180",
"created_at": "2022-09-04T14:40:21.152015Z",
"structure_string": "Ca2 Co2 F8\n1.0\n2.721956 5.925397 0.000000\n-2.721956 5.925397 0.000000\n0.000000 2.425013 4.876596\nCa Co F\n2 2 8\ndirect\n0.745128 0.254872 0.750000 Ca\n0.254872 0.745128 0.250000 Ca\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.680193 0.572478 0.321727 F\n0.935774 0.822442 0.055031 F\n0.319807 0.427522 0.678273 F\n0.427522 0.319807 0.178273 F\n0.064226 0.177558 0.944969 F\n0.177558 0.064226 0.444969 F\n0.572478 0.680193 0.821727 F\n0.822442 0.935774 0.555031 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Co",
"F"
],
"chemical_system": "Ca-Co-F",
"density": 3.6947388350294226,
"density_atomic": 0.07628443226235117,
"volume": 157.30601440056057,
"volume_molar": 7.894324675956356,
"formula_full": "Ca2 Co2 F8",
"formula_reduced": "CaCoF4",
"formula_anonymous": "ABC4",
"energy": -72.40223393999999,
"energy_per_atom": -6.033519494999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.43023394,
"band_gap": 2.9021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9991896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.089000Z",
"spacegroup": 15
},
{
"id": "mp-1235315",
"created_at": "2022-09-04T14:40:21.206147Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.675827 4.726146 3.074625\n0.142467 4.901394 -3.118035\n-4.938649 -0.186879 -3.188750\nLi Mn O F\n1 6 5 7\ndirect\n0.665500 0.338489 0.822592 Li\n0.846752 0.707168 0.630075 Mn\n0.679167 0.327782 0.326509 Mn\n0.330979 0.686194 0.644982 Mn\n0.161693 0.289655 0.340301 Mn\n0.510338 0.962852 0.053539 Mn\n0.003332 0.990214 0.007501 Mn\n0.627734 0.573233 0.530296 O\n0.967905 0.205615 0.239322 O\n0.714085 0.091020 0.114653 O\n0.045458 0.786265 0.767267 O\n0.325564 0.966333 0.375057 O\n0.656787 0.054738 0.672579 F\n0.363136 0.383356 0.936148 F\n0.297270 0.915977 0.911793 F\n0.371745 0.408755 0.414727 F\n0.665470 0.604816 0.996013 F\n0.978001 0.315837 0.699716 F\n0.029826 0.652117 0.287761 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.0545089323132295,
"density_atomic": 0.0844173137751466,
"volume": 225.07231218714537,
"volume_molar": 7.133774448261331,
"formula_full": "Li1 Mn6 O5 F7",
"formula_reduced": "LiMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -141.82394234,
"energy_per_atom": -7.464418017894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.14694234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0006064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.409000Z",
"spacegroup": 1
},
{
"id": "mp-1147708",
"created_at": "2022-09-04T14:40:21.219456Z",
"structure_string": "P4 S6\n1.0\n4.688375 0.000000 0.000000\n0.000000 10.652686 0.000000\n0.000000 0.000000 25.806306\nP S\n4 6\ndirect\n0.667374 0.852580 0.475357 P\n0.167374 0.647420 0.524643 P\n0.167374 0.352580 0.524643 P\n0.667374 0.147420 0.475357 P\n0.981464 0.717227 0.453965 S\n0.481464 0.782773 0.546035 S\n0.481464 0.217227 0.546035 S\n0.981464 0.282773 0.453965 S\n0.911434 0.000000 0.511075 S\n0.411434 0.500000 0.488925 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"P",
"S"
],
"chemical_system": "P-S",
"density": 0.4074932780765339,
"density_atomic": 0.0077587666432425,
"volume": 1288.8646430305391,
"volume_molar": 77.61724300917061,
"formula_full": "P4 S6",
"formula_reduced": "P2S3",
"formula_anonymous": "A2B3",
"energy": -50.95245459,
"energy_per_atom": -5.095245459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.93445459,
"band_gap": 2.4934000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.323000Z",
"spacegroup": 31
},
{
"id": "mp-772282",
"created_at": "2022-09-04T14:40:21.221178Z",
"structure_string": "Sb8 I4 O10\n1.0\n5.298476 0.000000 0.000000\n0.000000 7.090313 0.000000\n0.000000 1.407347 13.900129\nSb I O\n8 4 10\ndirect\n0.607720 0.819856 0.295362 Sb\n0.107720 0.180144 0.204638 Sb\n0.392280 0.180144 0.704638 Sb\n0.892280 0.819856 0.795362 Sb\n0.721489 0.164281 0.452475 Sb\n0.221489 0.835719 0.047525 Sb\n0.278511 0.835719 0.547525 Sb\n0.778511 0.164281 0.952475 Sb\n0.703593 0.499827 0.118149 I\n0.203593 0.500173 0.381851 I\n0.296407 0.500173 0.881851 I\n0.796407 0.499827 0.618149 I\n0.504401 0.065542 0.581137 O\n0.004401 0.934458 0.918863 O\n0.495599 0.934458 0.418863 O\n0.995599 0.065542 0.081137 O\n0.826390 0.066866 0.289104 O\n0.326390 0.933134 0.210896 O\n0.173610 0.933134 0.710896 O\n0.673610 0.066866 0.789104 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sb",
"I",
"O"
],
"chemical_system": "I-O-Sb",
"density": 5.220421119116317,
"density_atomic": 0.04212961313827718,
"volume": 522.1980066086041,
"volume_molar": 14.294317729038292,
"formula_full": "Sb8 I4 O10",
"formula_reduced": "Sb4I2O5",
"formula_anonymous": "A2B4C5",
"energy": -121.55735025,
"energy_per_atom": -5.525334102272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.17135025,
"band_gap": 1.9298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.536000Z",
"spacegroup": 14
}
]
}