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_stable&page=11568",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=11566",
"results": [
{
"id": "mp-11467",
"created_at": "2022-09-04T14:44:53.592984Z",
"structure_string": "Nd1 Hg1\n1.0\n3.843222 0.000000 0.000000\n0.000000 3.843222 0.000000\n0.000000 0.000000 3.843222\nNd Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nd",
"Hg"
],
"chemical_system": "Hg-Nd",
"density": 10.087190974464859,
"density_atomic": 0.03523250971036425,
"volume": 56.76575459544017,
"volume_molar": 17.09256822606788,
"formula_full": "Nd1 Hg1",
"formula_reduced": "NdHg",
"formula_anonymous": "AB",
"energy": -6.02283957,
"energy_per_atom": -3.011419785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.02283957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4355505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.481000Z",
"spacegroup": 221
},
{
"id": "mp-1187488",
"created_at": "2022-09-04T14:44:53.600880Z",
"structure_string": "Ti1 Te1 O3\n1.0\n3.962470 0.000000 0.000000\n0.000000 3.962470 0.000000\n0.000000 0.000000 3.962470\nTi Te O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Te",
"O"
],
"chemical_system": "O-Te-Ti",
"density": 5.964321374667137,
"density_atomic": 0.08036594259091502,
"volume": 62.21540914976123,
"volume_molar": 7.49339902681708,
"formula_full": "Ti1 Te1 O3",
"formula_reduced": "TiTeO3",
"formula_anonymous": "ABC3",
"energy": -35.65464155,
"energy_per_atom": -7.13092831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.59364155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.911000Z",
"spacegroup": 221
},
{
"id": "mp-18773",
"created_at": "2022-09-04T14:44:53.603754Z",
"structure_string": "W4 O12\n1.0\n5.407361 0.000000 0.000000\n0.000000 5.407361 0.000000\n0.000000 0.000000 7.817845\nW O\n4 12\ndirect\n0.000000 0.500000 0.230281 W\n0.000000 0.500000 0.730281 W\n0.500000 0.000000 0.269719 W\n0.500000 0.000000 0.769719 W\n0.279456 0.279456 0.750000 O\n0.779456 0.779456 0.250000 O\n0.279456 0.720544 0.250000 O\n0.220544 0.220544 0.250000 O\n0.779456 0.220544 0.750000 O\n0.720544 0.720544 0.750000 O\n0.220544 0.779456 0.750000 O\n0.720544 0.279456 0.250000 O\n0.000000 0.500000 0.995442 O\n0.500000 0.000000 0.504558 O\n0.000000 0.500000 0.495442 O\n0.500000 0.000000 0.004558 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.736530812541839,
"density_atomic": 0.06999422321467934,
"volume": 228.590293100709,
"volume_molar": 8.60376825888829,
"formula_full": "W4 O12",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -146.16579493,
"energy_per_atom": -9.135362183125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.16979493,
"band_gap": 1.6254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.311000Z",
"spacegroup": 130
},
{
"id": "mp-1213008",
"created_at": "2022-09-04T14:44:54.004445Z",
"structure_string": "Cs1 Li2 C1\n1.0\n0.000000 3.365719 3.365719\n3.365719 0.000000 3.365719\n3.365719 3.365719 0.000000\nCs Li C\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Li",
"C"
],
"chemical_system": "C-Cs-Li",
"density": 3.458047721988586,
"density_atomic": 0.05245615240389768,
"volume": 76.25416308083598,
"volume_molar": 11.480332590219739,
"formula_full": "Cs1 Li2 C1",
"formula_reduced": "CsLi2C",
"formula_anonymous": "ABC2",
"energy": -8.67905934,
"energy_per_atom": -2.169764835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.67905934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0008182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.957000Z",
"spacegroup": 225
},
{
"id": "mp-1212734",
"created_at": "2022-09-04T14:44:54.337657Z",
"structure_string": "Fe2 H4 C4 O8\n1.0\n2.710311 5.488766 0.000000\n-2.710311 5.488766 0.000000\n0.000000 5.473469 7.591390\nFe H C O\n2 4 4 8\ndirect\n0.332542 0.667458 0.750000 Fe\n0.667458 0.332542 0.250000 Fe\n0.175612 0.512129 0.749073 H\n0.824388 0.487871 0.250927 H\n0.487871 0.824388 0.750927 H\n0.512129 0.175612 0.249073 H\n0.782003 0.116260 0.851916 C\n0.217997 0.883740 0.148084 C\n0.883740 0.217997 0.648084 C\n0.116260 0.782003 0.351916 C\n0.711378 0.463379 0.572797 O\n0.288622 0.536621 0.427203 O\n0.536621 0.288622 0.927203 O\n0.463379 0.711378 0.072797 O\n0.952816 0.868986 0.926569 O\n0.047184 0.131014 0.073431 O\n0.131014 0.047184 0.573431 O\n0.868986 0.952816 0.426569 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Fe",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O",
"density": 2.1450101304109324,
"density_atomic": 0.07969431869070744,
"volume": 225.86302632007877,
"volume_molar": 7.556549649883885,
"formula_full": "Fe2 H4 C4 O8",
"formula_reduced": "FeH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -121.66196805,
"energy_per_atom": -6.758998225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.93796805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.968000Z",
"spacegroup": 15
},
{
"id": "mp-18620",
"created_at": "2022-09-04T14:44:53.214532Z",
"structure_string": "Mg4 P8 O24\n1.0\n4.184759 5.969435 0.000000\n-4.184759 5.969435 0.000000\n0.000000 4.880069 8.844477\nMg P O\n4 8 24\ndirect\n0.950051 0.049949 0.750000 Mg\n0.049949 0.950051 0.250000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.268334 0.744904 0.524310 P\n0.255096 0.731666 0.975690 P\n0.731666 0.255096 0.475690 P\n0.744904 0.268334 0.024310 P\n0.707142 0.685348 0.805588 P\n0.314652 0.292858 0.694412 P\n0.292858 0.314652 0.194412 P\n0.685348 0.707142 0.305588 P\n0.148638 0.907063 0.597354 O\n0.092937 0.851362 0.902646 O\n0.851362 0.092937 0.402646 O\n0.907063 0.148638 0.097354 O\n0.188838 0.710675 0.419270 O\n0.289325 0.811162 0.080730 O\n0.811162 0.289325 0.580730 O\n0.710675 0.188838 0.919270 O\n0.495611 0.785272 0.436908 O\n0.214728 0.504389 0.063092 O\n0.504389 0.214728 0.563092 O\n0.785272 0.495611 0.936908 O\n0.813508 0.649548 0.656337 O\n0.350452 0.186492 0.843663 O\n0.186492 0.350452 0.343663 O\n0.649548 0.813508 0.156337 O\n0.720808 0.873958 0.827686 O\n0.126042 0.279192 0.672314 O\n0.279192 0.126042 0.172314 O\n0.873958 0.720808 0.327686 O\n0.469480 0.687689 0.847193 O\n0.312311 0.530520 0.652807 O\n0.530520 0.312311 0.152807 O\n0.687689 0.469480 0.347193 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P",
"density": 2.739480601364029,
"density_atomic": 0.08146980344731333,
"volume": 441.8815128636129,
"volume_molar": 7.3918685269622975,
"formula_full": "Mg4 P8 O24",
"formula_reduced": "Mg(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -271.08986899,
"energy_per_atom": -7.530274138611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.60186899,
"band_gap": 5.3868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.823000Z",
"spacegroup": 15
},
{
"id": "mp-19261",
"created_at": "2022-09-04T14:44:53.236906Z",
"structure_string": "Na6 Mn2 P2 C2 O14\n1.0\n6.825470 0.000000 0.000000\n0.000000 5.206472 0.000000\n0.000000 0.012909 9.093418\nNa Mn P C O\n6 2 2 2 14\ndirect\n0.497706 0.750003 0.742929 Na\n0.997706 0.249997 0.257071 Na\n0.502294 0.249997 0.257071 Na\n0.002294 0.750003 0.742929 Na\n0.750000 0.760265 0.085547 Na\n0.250000 0.239735 0.914453 Na\n0.250000 0.780622 0.361374 Mn\n0.750000 0.219378 0.638626 Mn\n0.750000 0.700687 0.412948 P\n0.250000 0.299313 0.587052 P\n0.250000 0.741089 0.060767 C\n0.750000 0.258911 0.939233 C\n0.250000 0.969521 0.119348 O\n0.750000 0.030479 0.880652 O\n0.250000 0.541158 0.146992 O\n0.750000 0.458842 0.853008 O\n0.250000 0.712680 0.919287 O\n0.750000 0.287320 0.080713 O\n0.932883 0.784785 0.322055 O\n0.432883 0.215215 0.677945 O\n0.067117 0.215215 0.677945 O\n0.567117 0.784785 0.322055 O\n0.750000 0.817935 0.570031 O\n0.250000 0.182065 0.429969 O\n0.250000 0.598795 0.571360 O\n0.750000 0.401205 0.428640 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.8661905977298563,
"density_atomic": 0.08045815950808974,
"volume": 323.1493257981598,
"volume_molar": 7.48481048636776,
"formula_full": "Na6 Mn2 P2 C2 O14",
"formula_reduced": "Na3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -186.29845734,
"energy_per_atom": -7.165325282307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.34445734,
"band_gap": 2.0790999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0081687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.827000Z",
"spacegroup": 11
},
{
"id": "mp-1219792",
"created_at": "2022-09-04T14:44:53.241975Z",
"structure_string": "Rb1 Nb2 S4\n1.0\n-1.724910 -2.987765 -0.000588\n-3.449820 0.000000 0.000000\n0.000000 0.000095 -14.099997\nRb Nb S\n1 2 4\ndirect\n0.000000 0.000000 0.500000 Rb\n0.999813 0.000094 0.792885 Nb\n0.000187 0.999906 0.207115 Nb\n0.333239 0.333381 0.681847 S\n0.666761 0.666619 0.318153 S\n0.666932 0.666534 0.101806 S\n0.333068 0.333466 0.898194 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Rb",
"Nb",
"S"
],
"chemical_system": "Nb-Rb-S",
"density": 4.565076708697339,
"density_atomic": 0.04816550832944562,
"volume": 145.33221474838257,
"volume_molar": 12.503015059675826,
"formula_full": "Rb1 Nb2 S4",
"formula_reduced": "Rb(NbS2)2",
"formula_anonymous": "AB2C4",
"energy": -47.12492466,
"energy_per_atom": -6.732132094285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.11292466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.648000Z",
"spacegroup": 164
},
{
"id": "mp-765510",
"created_at": "2022-09-04T14:44:53.213957Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n6.147591 0.000000 0.000000\n0.000000 7.597649 0.000000\n0.000000 0.000000 7.852720\nLi Fe P O\n4 4 4 20\ndirect\n0.250000 0.143052 0.669451 Li\n0.750000 0.356948 0.169451 Li\n0.250000 0.643052 0.830549 Li\n0.750000 0.856948 0.330549 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.131043 0.663858 P\n0.250000 0.368957 0.163858 P\n0.750000 0.631043 0.836142 P\n0.250000 0.868957 0.336142 P\n0.250000 0.017485 0.461874 O\n0.750000 0.105355 0.094217 O\n0.541889 0.124007 0.778195 O\n0.958111 0.124007 0.778195 O\n0.250000 0.183627 0.072808 O\n0.750000 0.316373 0.572808 O\n0.041889 0.375993 0.278195 O\n0.458111 0.375993 0.278195 O\n0.250000 0.394645 0.594217 O\n0.750000 0.482515 0.961874 O\n0.250000 0.517485 0.038126 O\n0.750000 0.605355 0.405783 O\n0.541889 0.624007 0.721805 O\n0.958111 0.624007 0.721805 O\n0.250000 0.683627 0.427192 O\n0.750000 0.816373 0.927192 O\n0.041889 0.875993 0.221805 O\n0.458111 0.875993 0.221805 O\n0.250000 0.894645 0.905783 O\n0.750000 0.982515 0.538126 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1466359433402076,
"density_atomic": 0.08724602995453451,
"volume": 366.77886680546703,
"volume_molar": 6.902481136549419,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
"energy": -231.15308665,
"energy_per_atom": -7.2235339578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.38908665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9995619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.103000Z",
"spacegroup": 62
},
{
"id": "mp-649470",
"created_at": "2022-09-04T14:44:53.298861Z",
"structure_string": "K12 Nd8 N36 O108\n1.0\n13.710116 0.000000 0.000000\n0.000000 13.710116 0.000000\n0.000000 0.000000 13.710116\nK Nd N O\n12 8 36 108\ndirect\n0.875000 0.811816 0.561816 K\n0.438184 0.375000 0.688184 K\n0.375000 0.688184 0.438184 K\n0.311816 0.938184 0.125000 K\n0.561816 0.875000 0.811816 K\n0.188184 0.061816 0.625000 K\n0.061816 0.625000 0.188184 K\n0.125000 0.311816 0.938184 K\n0.688184 0.438184 0.375000 K\n0.625000 0.188184 0.061816 K\n0.811816 0.561816 0.875000 K\n0.938184 0.125000 0.311816 K\n0.050108 0.449892 0.550108 Nd\n0.550108 0.050108 0.449892 Nd\n0.449892 0.550108 0.050108 Nd\n0.300108 0.300108 0.300108 Nd\n0.949892 0.949892 0.949892 Nd\n0.800108 0.199892 0.699892 Nd\n0.199892 0.699892 0.800108 Nd\n0.699892 0.800108 0.199892 Nd\n0.098635 0.086681 0.861156 N\n0.401365 0.913319 0.361156 N\n0.901365 0.586681 0.638844 N\n0.413319 0.138844 0.598635 N\n0.486154 0.763846 0.125000 N\n0.875000 0.986154 0.736154 N\n0.111156 0.836681 0.651365 N\n0.388844 0.163319 0.151365 N\n0.651365 0.111156 0.836681 N\n0.163319 0.151365 0.388844 N\n0.611156 0.663319 0.348635 N\n0.836681 0.651365 0.111156 N\n0.736154 0.875000 0.986154 N\n0.086681 0.861156 0.098635 N\n0.375000 0.513846 0.263846 N\n0.986154 0.736154 0.875000 N\n0.263846 0.375000 0.513846 N\n0.361156 0.401365 0.913319 N\n0.913319 0.361156 0.401365 N\n0.888844 0.336681 0.848635 N\n0.236154 0.625000 0.013846 N\n0.763846 0.125000 0.486154 N\n0.598635 0.413319 0.138844 N\n0.625000 0.013846 0.236154 N\n0.513846 0.263846 0.375000 N\n0.861156 0.098635 0.086681 N\n0.013846 0.236154 0.625000 N\n0.125000 0.486154 0.763846 N\n0.138844 0.598635 0.413319 N\n0.336681 0.848635 0.888844 N\n0.638844 0.901365 0.586681 N\n0.848635 0.888844 0.336681 N\n0.663319 0.348635 0.611156 N\n0.348635 0.611156 0.663319 N\n0.151365 0.388844 0.163319 N\n0.586681 0.638844 0.901365 N\n0.502563 0.675078 0.918822 O\n0.992548 0.153101 0.656906 O\n0.197216 0.375000 0.447216 O\n0.140403 0.197823 0.310998 O\n0.408029 0.572526 0.606287 O\n0.091971 0.427474 0.106287 O\n0.846899 0.156906 0.507452 O\n0.596899 0.242548 0.406906 O\n0.947823 0.609597 0.560998 O\n0.310998 0.140403 0.197823 O\n0.060998 0.552177 0.390403 O\n0.331178 0.574922 0.747437 O\n0.177474 0.658029 0.356287 O\n0.810998 0.359597 0.802177 O\n0.052177 0.109597 0.939002 O\n0.175078 0.581178 0.497437 O\n0.802177 0.810998 0.359597 O\n0.492548 0.346899 0.343094 O\n0.843094 0.007452 0.653101 O\n0.841971 0.643713 0.677474 O\n0.052784 0.802784 0.875000 O\n0.158029 0.143713 0.822526 O\n0.302784 0.625000 0.947216 O\n0.822526 0.158029 0.143713 O\n0.689002 0.640403 0.302177 O\n0.609597 0.560998 0.947823 O\n0.560998 0.947823 0.609597 O\n0.831178 0.925078 0.252563 O\n0.802784 0.875000 0.052784 O\n0.927474 0.393713 0.908029 O\n0.507452 0.846899 0.156906 O\n0.893713 0.591971 0.072526 O\n0.497437 0.175078 0.581178 O\n0.447216 0.197216 0.375000 O\n0.572526 0.606287 0.408029 O\n0.742548 0.093094 0.403101 O\n0.106287 0.091971 0.427474 O\n0.257452 0.593094 0.096899 O\n0.918822 0.502563 0.675078 O\n0.593094 0.096899 0.257452 O\n0.697823 0.189002 0.859597 O\n0.947216 0.302784 0.625000 O\n0.346899 0.343094 0.492548 O\n0.552784 0.697216 0.125000 O\n0.925078 0.252563 0.831178 O\n0.096899 0.257452 0.593094 O\n0.906906 0.903101 0.757452 O\n0.406906 0.596899 0.242548 O\n0.322526 0.341971 0.856287 O\n0.640403 0.302177 0.689002 O\n0.752563 0.668822 0.074922 O\n0.625000 0.947216 0.302784 O\n0.242548 0.406906 0.596899 O\n0.081178 0.002563 0.824922 O\n0.153101 0.656906 0.992548 O\n0.143713 0.822526 0.158029 O\n0.856287 0.322526 0.341971 O\n0.156906 0.507452 0.846899 O\n0.591971 0.072526 0.893713 O\n0.072526 0.893713 0.591971 O\n0.658029 0.356287 0.177474 O\n0.403101 0.742548 0.093094 O\n0.668822 0.074922 0.752563 O\n0.252563 0.831178 0.925078 O\n0.197823 0.310998 0.140403 O\n0.939002 0.052177 0.109597 O\n0.302177 0.689002 0.640403 O\n0.447823 0.890403 0.439002 O\n0.074922 0.752563 0.668822 O\n0.359597 0.802177 0.810998 O\n0.824922 0.081178 0.002563 O\n0.341971 0.856287 0.322526 O\n0.606287 0.408029 0.572526 O\n0.581178 0.497437 0.175078 O\n0.390403 0.060998 0.552177 O\n0.643713 0.677474 0.841971 O\n0.125000 0.552784 0.697216 O\n0.393713 0.908029 0.927474 O\n0.425078 0.247437 0.168822 O\n0.418822 0.997437 0.324922 O\n0.656906 0.992548 0.153101 O\n0.109597 0.939002 0.052177 O\n0.908029 0.927474 0.393713 O\n0.757452 0.906906 0.903101 O\n0.574922 0.747437 0.331178 O\n0.997437 0.324922 0.418822 O\n0.324922 0.418822 0.997437 O\n0.903101 0.757452 0.906906 O\n0.677474 0.841971 0.643713 O\n0.427474 0.106287 0.091971 O\n0.007452 0.653101 0.843094 O\n0.002563 0.824922 0.081178 O\n0.675078 0.918822 0.502563 O\n0.168822 0.425078 0.247437 O\n0.343094 0.492548 0.346899 O\n0.653101 0.843094 0.007452 O\n0.247437 0.168822 0.425078 O\n0.375000 0.447216 0.197216 O\n0.189002 0.859597 0.697823 O\n0.875000 0.052784 0.802784 O\n0.552177 0.390403 0.060998 O\n0.890403 0.439002 0.447823 O\n0.439002 0.447823 0.890403 O\n0.093094 0.403101 0.742548 O\n0.697216 0.125000 0.552784 O\n0.747437 0.331178 0.574922 O\n0.356287 0.177474 0.658029 O\n0.859597 0.697823 0.189002 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Nd",
"N",
"O"
],
"chemical_system": "K-N-Nd-O",
"density": 2.484179574509619,
"density_atomic": 0.06363857701209999,
"volume": 2577.0532230602466,
"volume_molar": 9.463034911756393,
"formula_full": "K12 Nd8 N36 O108",
"formula_reduced": "K3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1126.97060767,
"energy_per_atom": -6.871771997987804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.77460767,
"band_gap": 3.3546,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.839000Z",
"spacegroup": 212
},
{
"id": "mp-867271",
"created_at": "2022-09-04T14:44:53.412789Z",
"structure_string": "Be2 Co1 Ni1\n1.0\n0.000000 2.593327 2.593327\n2.593327 0.000000 2.593327\n2.593327 2.593327 0.000000\nBe Co Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Co",
"Ni"
],
"chemical_system": "Be-Co-Ni",
"density": 6.457584908192208,
"density_atomic": 0.11467220161775395,
"volume": 34.88203717700931,
"volume_molar": 5.2516134468875775,
"formula_full": "Be2 Co1 Ni1",
"formula_reduced": "Be2CoNi",
"formula_anonymous": "ABC2",
"energy": -22.04177422,
"energy_per_atom": -5.510443555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.04177422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.747000Z",
"spacegroup": 225
},
{
"id": "mp-17146",
"created_at": "2022-09-04T14:44:53.488043Z",
"structure_string": "K8 S20\n1.0\n6.600049 0.000000 0.000000\n0.000000 6.618621 0.000000\n0.000000 0.000000 18.718726\nK S\n8 20\ndirect\n0.558038 0.159647 0.571702 K\n0.441962 0.659647 0.928298 K\n0.058038 0.340353 0.428298 K\n0.941962 0.840353 0.071702 K\n0.674131 0.599267 0.259807 K\n0.325869 0.099267 0.240193 K\n0.174131 0.900733 0.740193 K\n0.825869 0.400733 0.759807 K\n0.563339 0.293341 0.400686 S\n0.436661 0.793341 0.099314 S\n0.063339 0.206659 0.599314 S\n0.936661 0.706659 0.900686 S\n0.642766 0.995996 0.382517 S\n0.357234 0.495996 0.117483 S\n0.142766 0.504004 0.617483 S\n0.857234 0.004004 0.882517 S\n0.334887 0.345945 0.793337 S\n0.665113 0.845945 0.706663 S\n0.834887 0.154055 0.206663 S\n0.165113 0.654055 0.293337 S\n0.338373 0.182364 0.886828 S\n0.661627 0.682364 0.613172 S\n0.838373 0.317636 0.113172 S\n0.161627 0.817636 0.386828 S\n0.055729 0.194350 0.936937 S\n0.944271 0.694350 0.563063 S\n0.555729 0.305650 0.063063 S\n0.444271 0.805650 0.436937 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"K",
"S"
],
"chemical_system": "K-S",
"density": 1.937518431892787,
"density_atomic": 0.03424262669791556,
"volume": 817.6942804946805,
"volume_molar": 17.586678770663884,
"formula_full": "K8 S20",
"formula_reduced": "K2S5",
"formula_anonymous": "A2B5",
"energy": -118.07654221,
"energy_per_atom": -4.217019364642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.01654221,
"band_gap": 1.9299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.556000Z",
"spacegroup": 19
}
]
}