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=-energy_above_hull&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12162",
"results": [
{
"id": "mp-2136",
"created_at": "2022-09-04T14:46:31.113622Z",
"structure_string": "Sb8 O12\n1.0\n5.192915 0.000000 0.000000\n0.000000 5.515491 0.000000\n0.000000 0.000000 12.622662\nSb O\n8 12\ndirect\n0.946754 0.176837 0.872937 Sb\n0.446754 0.323163 0.127063 Sb\n0.553246 0.176837 0.627063 Sb\n0.053246 0.323163 0.372937 Sb\n0.053246 0.823163 0.127063 Sb\n0.553246 0.676837 0.872937 Sb\n0.446754 0.823163 0.372937 Sb\n0.946754 0.676837 0.627063 Sb\n0.750000 0.015546 0.750000 O\n0.250000 0.484454 0.250000 O\n0.250000 0.984454 0.250000 O\n0.750000 0.515546 0.750000 O\n0.849997 0.853735 0.941990 O\n0.349997 0.646265 0.058010 O\n0.650003 0.853735 0.558010 O\n0.150003 0.646265 0.441990 O\n0.150003 0.146265 0.058010 O\n0.650003 0.353735 0.941990 O\n0.349997 0.146265 0.441990 O\n0.849997 0.353735 0.558010 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.355850121311344,
"density_atomic": 0.055320188124011085,
"volume": 361.53167005083327,
"volume_molar": 10.88597303121997,
"formula_full": "Sb8 O12",
"formula_reduced": "Sb2O3",
"formula_anonymous": "A2B3",
"energy": -127.44229202,
"energy_per_atom": -6.372114601,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.19829202,
"band_gap": 2.2239000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.248000Z",
"spacegroup": 56
},
{
"id": "mp-1221199",
"created_at": "2022-09-04T14:46:31.134757Z",
"structure_string": "Na8 Eu4 Sn2 P8\n1.0\n8.275144 4.766503 0.000000\n-8.275144 4.766503 0.000000\n0.000000 0.232446 7.234173\nNa Eu Sn P\n8 4 2 8\ndirect\n0.467653 0.930665 0.380013 Na\n0.930665 0.467653 0.880013 Na\n0.866171 0.723762 0.186477 Na\n0.287884 0.135622 0.223348 Na\n0.851527 0.136451 0.208768 Na\n0.135622 0.287884 0.723348 Na\n0.723762 0.866171 0.686477 Na\n0.136451 0.851527 0.708768 Na\n0.054671 0.530734 0.383758 Eu\n0.483882 0.533936 0.374667 Eu\n0.530734 0.054671 0.883758 Eu\n0.533936 0.483882 0.874667 Eu\n0.661312 0.324274 0.498387 Sn\n0.324274 0.661312 0.998387 Sn\n0.192655 0.373033 0.129633 P\n0.626232 0.811930 0.089507 P\n0.193717 0.817856 0.106869 P\n0.811930 0.626232 0.589507 P\n0.373033 0.192655 0.629633 P\n0.817856 0.193717 0.606869 P\n0.658727 0.334948 0.142376 P\n0.334948 0.658727 0.642376 P\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Sn",
"P"
],
"chemical_system": "Eu-Na-P-Sn",
"density": 3.7156972558688035,
"density_atomic": 0.038550353443915227,
"volume": 570.6821866628688,
"volume_molar": 15.621492987765414,
"formula_full": "Na8 Eu4 Sn2 P8",
"formula_reduced": "Na4Eu2SnP4",
"formula_anonymous": "AB2C4D4",
"energy": -116.50916010999998,
"energy_per_atom": -5.295870914090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.50916010999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9781859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.837000Z",
"spacegroup": 9
},
{
"id": "mp-1101596",
"created_at": "2022-09-04T14:46:31.146903Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n6.442251 3.971605 0.000000\n-6.442251 3.971605 0.000000\n0.000000 0.290529 11.181876\nLi Fe P O\n8 4 8 28\ndirect\n0.705522 0.273561 0.502324 Li\n0.726439 0.294478 0.997676 Li\n0.720263 0.279737 0.750000 Li\n0.279737 0.720263 0.250000 Li\n0.294478 0.726439 0.497676 Li\n0.273561 0.705522 0.002324 Li\n0.710229 0.289771 0.250000 Li\n0.289771 0.710229 0.750000 Li\n0.305469 0.308674 0.616898 Fe\n0.694531 0.691326 0.383102 Fe\n0.308674 0.305469 0.116898 Fe\n0.691326 0.694531 0.883102 Fe\n0.908149 0.676336 0.632374 P\n0.091851 0.323664 0.367626 P\n0.915483 0.704598 0.128253 P\n0.295402 0.084517 0.371747 P\n0.704598 0.915483 0.628253 P\n0.323664 0.091851 0.867626 P\n0.084517 0.295402 0.871747 P\n0.676336 0.908149 0.132374 P\n0.120781 0.714644 0.625103 O\n0.576642 0.804731 0.252318 O\n0.089884 0.106121 0.373559 O\n0.879219 0.285356 0.374897 O\n0.802778 0.589065 0.242735 O\n0.780779 0.563152 0.525428 O\n0.234658 0.865976 0.373824 O\n0.409614 0.187538 0.484711 O\n0.910116 0.893879 0.626441 O\n0.865976 0.234658 0.873824 O\n0.219221 0.436848 0.474572 O\n0.195269 0.423358 0.247682 O\n0.106121 0.089884 0.873559 O\n0.812462 0.590386 0.015289 O\n0.436848 0.219221 0.974572 O\n0.563152 0.780779 0.025428 O\n0.187538 0.409614 0.984711 O\n0.765342 0.134024 0.626176 O\n0.423358 0.195269 0.747682 O\n0.197222 0.410935 0.757265 O\n0.893879 0.910116 0.126441 O\n0.410935 0.197222 0.257265 O\n0.134024 0.765342 0.126176 O\n0.714644 0.120781 0.125103 O\n0.589065 0.802778 0.742735 O\n0.590386 0.812462 0.515289 O\n0.285356 0.879219 0.874897 O\n0.804731 0.576642 0.752318 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8285468184531575,
"density_atomic": 0.08388665544448473,
"volume": 572.200664642851,
"volume_molar": 7.178901969676676,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.66140571,
"energy_per_atom": -7.347112618958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.40140571,
"band_gap": 0.1151999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.894000Z",
"spacegroup": 15
},
{
"id": "mp-1245798",
"created_at": "2022-09-04T14:46:31.163590Z",
"structure_string": "Li4 Fe4 N4\n1.0\n2.742898 0.000000 -0.884729\n0.000000 9.354262 0.000000\n-1.412906 0.000000 5.008060\nLi Fe N\n4 4 4\ndirect\n0.487359 0.501339 0.737369 Li\n0.512641 0.001339 0.762631 Li\n0.512641 0.498661 0.262631 Li\n0.487359 0.998661 0.237369 Li\n0.206688 0.241660 0.956844 Fe\n0.793312 0.741660 0.543156 Fe\n0.793312 0.758340 0.043156 Fe\n0.206688 0.258340 0.456844 Fe\n0.133737 0.853092 0.883689 N\n0.866263 0.353092 0.616311 N\n0.866263 0.146908 0.116311 N\n0.133737 0.646908 0.383689 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"N"
],
"chemical_system": "Fe-Li-N",
"density": 4.366935006503723,
"density_atomic": 0.10273748927186463,
"volume": 116.80254291834522,
"volume_molar": 5.861677954835135,
"formula_full": "Li4 Fe4 N4",
"formula_reduced": "LiFeN",
"formula_anonymous": "ABC",
"energy": -80.36929608,
"energy_per_atom": -6.69744134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.92529608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0164542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.729000Z",
"spacegroup": 62
},
{
"id": "mp-22280",
"created_at": "2022-09-04T14:46:31.214006Z",
"structure_string": "Pr4 Ni4 O12\n1.0\n5.466772 0.000000 0.000000\n0.000000 5.485404 0.000000\n0.000000 0.000000 7.745292\nPr Ni O\n4 4 12\ndirect\n0.037453 0.991570 0.750000 Pr\n0.537453 0.508430 0.750000 Pr\n0.462547 0.491570 0.250000 Pr\n0.962547 0.008430 0.250000 Pr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.719000 0.279720 0.458839 O\n0.219000 0.220280 0.041161 O\n0.781000 0.779720 0.541161 O\n0.281000 0.720280 0.958839 O\n0.281000 0.720280 0.541161 O\n0.781000 0.779720 0.958839 O\n0.219000 0.220280 0.458839 O\n0.719000 0.279720 0.041161 O\n0.510300 0.925375 0.250000 O\n0.010300 0.574625 0.250000 O\n0.989700 0.425375 0.750000 O\n0.489700 0.074625 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pr",
"density": 7.0807789709966595,
"density_atomic": 0.08610980782156209,
"volume": 232.26157978942734,
"volume_molar": 6.993559633159514,
"formula_full": "Pr4 Ni4 O12",
"formula_reduced": "PrNiO3",
"formula_anonymous": "ABC3",
"energy": -149.81131649999998,
"energy_per_atom": -7.490565824999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.4033165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.098000Z",
"spacegroup": 62
},
{
"id": "mp-1033269",
"created_at": "2022-09-04T14:46:31.228317Z",
"structure_string": "Hf1 Mg6 Cd1 O8\n1.0\n9.079358 0.000000 -0.000000\n-0.000000 4.461999 0.000000\n0.000000 0.000000 4.461999\nHf Mg Cd O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239802 0.000000 0.500000 Mg\n0.760198 -0.000000 0.500000 Mg\n0.239802 0.500000 -0.000000 Mg\n0.760198 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Cd\n0.273949 -0.000000 -0.000000 O\n0.726051 0.000000 0.000000 O\n0.247719 0.500000 0.500000 O\n0.752281 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Hf-Mg-O",
"density": 5.187677342238925,
"density_atomic": 0.08851276440362554,
"volume": 180.76488863277024,
"volume_molar": 6.803697523826664,
"formula_full": "Hf1 Mg6 Cd1 O8",
"formula_reduced": "HfMg6CdO8",
"formula_anonymous": "ABC6D8",
"energy": -101.72082187,
"energy_per_atom": -6.357551366875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.22482187,
"band_gap": 4.3516,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0107065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.678000Z",
"spacegroup": 123
},
{
"id": "mp-1101808",
"created_at": "2022-09-04T14:46:31.122523Z",
"structure_string": "Ce4 Sb4 Ir4\n1.0\n4.578626 0.000000 0.000000\n0.000000 7.275100 0.000000\n0.000000 0.000000 7.981954\nCe Sb Ir\n4 4 4\ndirect\n0.250000 0.011277 0.307456 Ce\n0.250000 0.511277 0.192544 Ce\n0.750000 0.988723 0.692544 Ce\n0.750000 0.488723 0.807456 Ce\n0.250000 0.177580 0.911902 Sb\n0.250000 0.677580 0.588098 Sb\n0.750000 0.822420 0.088098 Sb\n0.750000 0.322420 0.411902 Sb\n0.250000 0.280378 0.585018 Ir\n0.250000 0.780378 0.914982 Ir\n0.750000 0.719622 0.414982 Ir\n0.750000 0.219622 0.085018 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Ir"
],
"chemical_system": "Ce-Ir-Sb",
"density": 11.344112843280884,
"density_atomic": 0.04513338304917921,
"volume": 265.8785845263206,
"volume_molar": 13.342985509058838,
"formula_full": "Ce4 Sb4 Ir4",
"formula_reduced": "CeSbIr",
"formula_anonymous": "ABC",
"energy": -86.32997056,
"energy_per_atom": -7.194164213333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.32997056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.751000Z",
"spacegroup": 62
},
{
"id": "mp-554896",
"created_at": "2022-09-04T14:46:31.127422Z",
"structure_string": "Sb2 Xe4 O2 F30\n1.0\n9.146414 0.000000 0.000000\n0.000000 5.766864 0.000000\n0.000000 2.966082 12.369826\nSb Xe O F\n2 4 2 30\ndirect\n0.250000 0.752558 0.434425 Sb\n0.750000 0.247442 0.565575 Sb\n0.750000 0.909637 0.291879 Xe\n0.750000 0.682693 0.905514 Xe\n0.250000 0.090363 0.708121 Xe\n0.250000 0.317307 0.094486 Xe\n0.750000 0.556481 0.051261 O\n0.250000 0.443519 0.948739 O\n0.750000 0.051833 0.136533 F\n0.092428 0.545931 0.120314 F\n0.407714 0.076818 0.083323 F\n0.750000 0.007095 0.477705 F\n0.407572 0.545931 0.120314 F\n0.907572 0.454069 0.879686 F\n0.750000 0.497201 0.431336 F\n0.901719 0.156304 0.287084 F\n0.457888 0.759516 0.441671 F\n0.599213 0.707394 0.247820 F\n0.250000 0.516964 0.352582 F\n0.400787 0.292606 0.752180 F\n0.098281 0.843696 0.712916 F\n0.598281 0.156304 0.287084 F\n0.250000 0.992905 0.522295 F\n0.750000 0.991946 0.692819 F\n0.092286 0.076818 0.083323 F\n0.750000 0.483036 0.647418 F\n0.542112 0.240484 0.558329 F\n0.592428 0.454069 0.879686 F\n0.250000 0.502799 0.568664 F\n0.250000 0.008054 0.307181 F\n0.592286 0.923182 0.916677 F\n0.250000 0.948167 0.863467 F\n0.907714 0.923182 0.916677 F\n0.042112 0.759516 0.441671 F\n0.957888 0.240484 0.558329 F\n0.900787 0.707394 0.247820 F\n0.401719 0.843696 0.712916 F\n0.099213 0.292606 0.752180 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Sb",
"Xe",
"O",
"F"
],
"chemical_system": "F-O-Sb-Xe",
"density": 3.4883436428433727,
"density_atomic": 0.05824108286635136,
"volume": 652.4603961640007,
"volume_molar": 10.340021963223622,
"formula_full": "Sb2 Xe4 O2 F30",
"formula_reduced": "SbXe2OF15",
"formula_anonymous": "ABC2D15",
"energy": -124.36549320000002,
"energy_per_atom": -3.2727761368421056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.1314932,
"band_gap": 1.2419000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.560000Z",
"spacegroup": 11
},
{
"id": "mp-1229127",
"created_at": "2022-09-04T14:46:31.134332Z",
"structure_string": "Ag2 Sn1 Bi1 S4\n1.0\n-2.786367 2.786367 5.661030\n2.786367 -2.786367 5.661030\n2.786367 2.786367 -5.661030\nAg Sn Bi S\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Bi\n0.498933 0.998933 0.500000 S\n0.246519 0.246519 0.000000 S\n0.001067 0.501067 0.500000 S\n0.753481 0.753481 0.000000 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ag",
"Sn",
"Bi",
"S"
],
"chemical_system": "Ag-Bi-S-Sn",
"density": 6.3443016998082555,
"density_atomic": 0.045504872655953175,
"volume": 175.80534859388075,
"volume_molar": 13.234056944915224,
"formula_full": "Ag2 Sn1 Bi1 S4",
"formula_reduced": "Ag2SnBiS4",
"formula_anonymous": "ABC2D4",
"energy": -33.81103633,
"energy_per_atom": -4.22637954125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.79903633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.461000Z",
"spacegroup": 119
},
{
"id": "mp-1220205",
"created_at": "2022-09-04T14:46:31.212730Z",
"structure_string": "Nd5 S4\n1.0\n16.676041 -2.010974 0.000000\n16.676041 2.010974 0.000000\n16.433537 0.000000 3.474658\nNd S\n5 4\ndirect\n0.097821 0.097821 0.097821 Nd\n0.500000 0.500000 0.500000 Nd\n0.902179 0.902179 0.902179 Nd\n0.698629 0.698629 0.698629 Nd\n0.301371 0.301371 0.301371 Nd\n0.601673 0.601673 0.601673 S\n0.200751 0.200751 0.200751 S\n0.799249 0.799249 0.799249 S\n0.398327 0.398327 0.398327 S\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Nd",
"S"
],
"chemical_system": "Nd-S",
"density": 6.052790928958424,
"density_atomic": 0.03861900135363445,
"volume": 233.04590187578754,
"volume_molar": 15.593724718190451,
"formula_full": "Nd5 S4",
"formula_reduced": "Nd5S4",
"formula_anonymous": "A4B5",
"energy": -58.11193941,
"energy_per_atom": -6.4568821566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.09993941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.155000Z",
"spacegroup": 166
},
{
"id": "mp-1096350",
"created_at": "2022-09-04T14:46:31.228009Z",
"structure_string": "Fe1 Tc2 Ge1\n1.0\n-4.760074 5.159249 7.305030\n4.760074 -5.159249 7.305030\n4.760074 5.159249 -7.305030\nFe Tc Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.252822 0.252822 Tc\n0.000000 0.747178 0.747178 Tc\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Fe",
"Tc",
"Ge"
],
"chemical_system": "Fe-Ge-Tc",
"density": 0.7508644358616504,
"density_atomic": 0.005574139113979989,
"volume": 717.5996002625707,
"volume_molar": 108.03714505252333,
"formula_full": "Fe1 Tc2 Ge1",
"formula_reduced": "FeTc2Ge",
"formula_anonymous": "ABC2",
"energy": -20.55235255,
"energy_per_atom": -5.1380881375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.55235255,
"band_gap": 0.2671999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0021351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.379000Z",
"spacegroup": 71
},
{
"id": "mp-760509",
"created_at": "2022-09-04T14:46:31.356412Z",
"structure_string": "Li3 Cu3 C3 O9\n1.0\n4.097147 -7.096467 0.000000\n4.097147 7.096467 0.000000\n0.000000 0.000000 3.158724\nLi Cu C O\n3 3 3 9\ndirect\n0.630547 0.671154 0.500000 Li\n0.328846 0.959393 0.500000 Li\n0.040607 0.369453 0.500000 Li\n0.335249 0.302269 0.000000 Cu\n0.967020 0.664751 0.000000 Cu\n0.697731 0.032980 0.000000 Cu\n0.666667 0.333333 0.500000 C\n0.333333 0.666667 0.000000 C\n0.000000 0.000000 0.500000 C\n0.556601 0.405895 0.500000 O\n0.594105 0.150706 0.500000 O\n0.849294 0.443399 0.500000 O\n0.514624 0.732191 0.000000 O\n0.913613 0.097091 0.500000 O\n0.217567 0.485376 0.000000 O\n0.902909 0.816521 0.500000 O\n0.183479 0.086387 0.500000 O\n0.267809 0.782433 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.5391731426443753,
"density_atomic": 0.09799571716681417,
"volume": 183.6814967062216,
"volume_molar": 6.145310156513014,
"formula_full": "Li3 Cu3 C3 O9",
"formula_reduced": "LiCuCO3",
"formula_anonymous": "ABCD3",
"energy": -119.06513402,
"energy_per_atom": -6.614729667777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.88213402,
"band_gap": 1.1411999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.610000Z",
"spacegroup": 174
}
]
}