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=11504",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=11502",
"results": [
{
"id": "mp-754332",
"created_at": "2022-09-04T14:48:11.724803Z",
"structure_string": "Li1 Fe7 O3 F9\n1.0\n5.449073 -0.049271 0.054500\n-2.687240 1.541980 4.811679\n2.845465 -7.701675 4.891849\nLi Fe O F\n1 7 3 9\ndirect\n0.857249 0.633578 0.931891 Li\n0.136253 0.344941 0.079904 Fe\n0.184494 0.903864 0.576195 Fe\n0.323115 0.890052 0.171532 Fe\n0.633516 0.628207 0.324604 Fe\n0.359558 0.365727 0.665375 Fe\n0.879298 0.138895 0.435761 Fe\n0.655590 0.123526 0.808764 Fe\n0.019859 0.012099 0.233225 O\n0.271187 0.293496 0.472662 O\n0.559991 0.115710 0.626231 O\n0.066150 0.528480 0.722667 F\n0.431566 0.882789 0.362092 F\n0.540979 0.635247 0.116409 F\n0.243494 0.756992 0.973011 F\n0.745234 0.223719 0.015268 F\n0.778464 0.724925 0.543135 F\n0.435251 0.366042 0.872408 F\n0.934235 0.957573 0.795407 F\n0.944517 0.474137 0.273462 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.222098766459823,
"density_atomic": 0.08243979035041887,
"volume": 242.6012962307149,
"volume_molar": 7.304895772299113,
"formula_full": "Li1 Fe7 O3 F9",
"formula_reduced": "LiFe7(OF3)3",
"formula_anonymous": "AB3C7D9",
"energy": -138.33150664,
"energy_per_atom": -6.916575331999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.32050664000002,
"band_gap": 2.3048,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.199000Z",
"spacegroup": 1
},
{
"id": "mp-1103248",
"created_at": "2022-09-04T14:48:11.726836Z",
"structure_string": "Ti4 Si4 Ir4\n1.0\n3.882031 0.000000 0.000000\n0.000000 6.276491 0.000000\n0.000000 0.000000 7.243883\nTi Si Ir\n4 4 4\ndirect\n0.250000 0.023478 0.818716 Ti\n0.250000 0.523478 0.681284 Ti\n0.750000 0.976522 0.181284 Ti\n0.750000 0.476522 0.318716 Ti\n0.250000 0.770718 0.377101 Si\n0.250000 0.270718 0.122899 Si\n0.750000 0.229282 0.622899 Si\n0.750000 0.729282 0.877101 Si\n0.250000 0.156556 0.437940 Ir\n0.250000 0.656556 0.062060 Ir\n0.750000 0.843444 0.562060 Ir\n0.750000 0.343444 0.937940 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Ti",
"density": 10.091858076684282,
"density_atomic": 0.06798825730227116,
"volume": 176.50106762773484,
"volume_molar": 8.857618946204154,
"formula_full": "Ti4 Si4 Ir4",
"formula_reduced": "TiSiIr",
"formula_anonymous": "ABC",
"energy": -100.67334465,
"energy_per_atom": -8.3894453875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.67334465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.624000Z",
"spacegroup": 62
},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 0.263951 0.802956 H\n0.460994 0.167230 0.697044 H\n0.039006 0.236049 0.206236 H\n0.529813 0.793764 0.832770 H\n0.970187 0.302956 0.763951 H\n0.960994 0.197044 0.667230 H\n0.539006 0.706236 0.736049 H\n0.332770 0.293764 0.029813 H\n0.263951 0.802956 0.470187 H\n0.167230 0.697044 0.460994 H\n0.236049 0.206236 0.039006 H\n0.793764 0.832770 0.529813 H\n0.302956 0.763951 0.970187 H\n0.197044 0.667230 0.960994 H\n0.706236 0.736049 0.539006 H\n0.500728 0.316369 0.499768 N\n0.683399 0.183631 0.184360 N\n0.816601 0.500960 0.000232 N\n0.999272 0.999040 0.315640 N\n0.999768 0.816369 0.000728 N\n0.684360 0.683631 0.183399 N\n0.500232 0.000960 0.316601 N\n0.815640 0.499040 0.499272 N\n0.316369 0.499768 0.500728 N\n0.183631 0.184360 0.683399 N\n0.500960 0.000232 0.816601 N\n0.999040 0.315640 0.999272 N\n0.816369 0.000728 0.999768 N\n0.683631 0.183399 0.684360 N\n0.000960 0.316601 0.500232 N\n0.499040 0.499272 0.815640 N\n0.499768 0.500728 0.316369 N\n0.184360 0.683399 0.183631 N\n0.000232 0.816601 0.500960 N\n0.315640 0.999272 0.999040 N\n0.000728 0.999768 0.816369 N\n0.183399 0.684360 0.683631 N\n0.316601 0.500232 0.000960 N\n0.499272 0.815640 0.499040 N\n0.335064 -0.000000 0.500000 N\n-0.000000 0.500000 0.335064 N\n0.500000 0.335064 -0.000000 N\n0.164936 0.164936 0.164936 N\n0.000000 0.500000 0.835064 N\n0.835064 0.000000 0.500000 N\n0.500000 0.835064 0.000000 N\n0.664936 0.664936 0.664936 N\n0.411390 0.271374 0.411708 O\n0.640335 0.228626 0.140016 O\n0.859665 0.499682 0.088292 O\n0.088610 0.000318 0.359984 O\n0.911708 0.771374 0.911390 O\n0.640016 0.728626 0.140335 O\n0.588292 0.999682 0.359665 O\n0.859984 0.500318 0.588610 O\n0.271374 0.411708 0.411390 O\n0.228626 0.140016 0.640335 O\n0.499682 0.088292 0.859665 O\n0.000318 0.359984 0.088610 O\n0.771374 0.911390 0.911708 O\n0.728626 0.140335 0.640016 O\n0.999682 0.359665 0.588292 O\n0.500318 0.588610 0.859984 O\n0.411708 0.411390 0.271374 O\n0.140016 0.640335 0.228626 O\n0.088292 0.859665 0.499682 O\n0.359984 0.088610 0.000318 O\n0.911390 0.911708 0.771374 O\n0.140335 0.640016 0.728626 O\n0.359665 0.588292 0.999682 O\n0.588610 0.859984 0.500318 O\n0.156177 0.753130 0.161910 O\n0.908779 0.746870 0.403047 O\n0.591221 0.494268 0.338090 O\n0.343823 0.005732 0.096953 O\n0.661910 0.253130 0.656177 O\n0.903047 0.246870 0.408779 O\n0.838090 0.994268 0.091221 O\n0.596953 0.505732 0.843823 O\n0.753130 0.161910 0.156177 O\n0.746870 0.403047 0.908779 O\n0.494268 0.338090 0.591221 O\n0.005732 0.096953 0.343823 O\n0.253130 0.656177 0.661910 O\n0.246870 0.408779 0.903047 O\n0.994268 0.091221 0.838090 O\n0.505732 0.843823 0.596953 O\n0.161910 0.156177 0.753130 O\n0.403047 0.908779 0.746870 O\n0.338090 0.591221 0.494268 O\n0.096953 0.343823 0.005732 O\n0.656177 0.661910 0.253130 O\n0.408779 0.903047 0.246870 O\n0.091221 0.838090 0.994268 O\n0.843823 0.596953 0.505732 O\n0.495727 0.088169 0.337785 O\n0.749616 0.411831 0.407558 O\n0.750384 0.657942 0.162215 O\n0.004273 0.842058 0.092442 O\n0.837785 0.588169 0.995727 O\n0.907558 0.911831 0.249616 O\n0.662215 0.157942 0.250384 O\n0.592442 0.342058 0.504273 O\n0.088169 0.337785 0.495727 O\n0.411831 0.407558 0.749616 O\n0.657942 0.162215 0.750384 O\n0.842058 0.092442 0.004273 O\n0.588169 0.995727 0.837785 O\n0.911831 0.249616 0.907558 O\n0.157942 0.250384 0.662215 O\n0.342058 0.504273 0.592442 O\n0.337785 0.495727 0.088169 O\n0.407558 0.749616 0.411831 O\n0.162215 0.750384 0.657942 O\n0.092442 0.004273 0.842058 O\n0.995727 0.837785 0.588169 O\n0.249616 0.907558 0.911831 O\n0.250384 0.662215 0.157942 O\n0.504273 0.592442 0.342058 O\n0.352154 0.075582 0.473785 O\n0.898203 0.424418 0.276571 O\n0.601797 0.378369 0.026215 O\n0.147846 0.121631 0.223429 O\n0.973785 0.575582 0.852154 O\n0.776571 0.924418 0.398203 O\n0.526215 0.878369 0.101797 O\n0.723429 0.621631 0.647846 O\n0.075582 0.473785 0.352154 O\n0.424418 0.276571 0.898203 O\n0.378369 0.026215 0.601797 O\n0.121631 0.223429 0.147846 O\n0.575582 0.852154 0.973785 O\n0.924418 0.398203 0.776571 O\n0.878369 0.101797 0.526215 O\n0.621631 0.647846 0.723429 O\n0.473785 0.352154 0.075582 O\n0.276571 0.898203 0.424418 O\n0.026215 0.601797 0.378369 O\n0.223429 0.147846 0.121631 O\n0.852154 0.973785 0.575582 O\n0.398203 0.776571 0.924418 O\n0.101797 0.526215 0.878369 O\n0.647846 0.723429 0.621631 O\n0.248944 0.750000 0.498944 O\n0.251056 0.250000 0.001056 O\n0.998944 0.250000 0.748944 O\n0.501056 0.750000 0.751056 O\n0.750000 0.498944 0.248944 O\n0.250000 0.001056 0.251056 O\n0.250000 0.748944 0.998944 O\n0.750000 0.751056 0.501056 O\n0.498944 0.248944 0.750000 O\n0.001056 0.251056 0.250000 O\n0.748944 0.998944 0.250000 O\n0.751056 0.501056 0.750000 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"N",
"O"
],
"chemical_system": "H-In-K-N-O",
"density": 2.2791537695559443,
"density_atomic": 0.07438063926086215,
"volume": 2446.873296715068,
"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
"energy_per_atom": -6.199606186923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.13232602,
"band_gap": 0.0535999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.8099508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
},
{
"id": "mp-1207268",
"created_at": "2022-09-04T14:48:11.825105Z",
"structure_string": "Ba2 Pu1 Pb1 O6\n1.0\n-4.471515 -4.471515 0.000000\n-4.471515 0.000000 -4.471515\n0.000000 -4.471515 -4.471515\nBa Pu Pb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pb\n0.769540 0.769540 0.230460 O\n0.230460 0.230460 0.769540 O\n0.769540 0.230460 0.769540 O\n0.230460 0.769540 0.230460 O\n0.230460 0.769540 0.769540 O\n0.769540 0.230460 0.230460 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pu",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Pu",
"density": 7.632165807678295,
"density_atomic": 0.05592499171793462,
"volume": 178.81093394588905,
"volume_molar": 10.768246136492062,
"formula_full": "Ba2 Pu1 Pb1 O6",
"formula_reduced": "Ba2PuPbO6",
"formula_anonymous": "ABC2D6",
"energy": -79.40213819,
"energy_per_atom": -7.940213819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.28013819,
"band_gap": 0.4379999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.174000Z",
"spacegroup": 225
},
{
"id": "mp-762307",
"created_at": "2022-09-04T14:48:11.720187Z",
"structure_string": "Y14 Ho2 O24\n1.0\n-5.342208 5.342444 5.342984\n5.342208 -5.342444 5.342984\n5.342208 5.342444 -5.342984\nY Ho O\n14 2 24\ndirect\n0.217341 0.250000 0.467341 Y\n0.999197 0.499859 0.499404 Y\n0.750000 0.967190 0.217190 Y\n0.250000 0.532810 0.282810 Y\n0.533276 0.783276 0.750000 Y\n0.032103 0.282103 0.750000 Y\n0.999544 0.000141 0.999337 Y\n0.500803 0.000207 0.500663 Y\n0.500456 0.499793 0.000596 Y\n0.282659 0.750000 0.032659 Y\n0.467897 0.217897 0.250000 Y\n0.966724 0.716724 0.250000 Y\n0.750000 0.467830 0.717830 Y\n0.250000 0.032170 0.782170 Y\n0.717067 0.250000 0.967067 Ho\n0.782933 0.750000 0.532933 Ho\n0.489316 0.728114 0.957658 O\n0.270456 0.531659 0.542342 O\n0.041560 0.770267 0.531350 O\n0.239377 0.270767 0.228105 O\n0.260623 0.488729 0.031390 O\n0.458440 0.989790 0.728706 O\n0.229544 0.771886 0.261203 O\n0.010684 0.968341 0.238797 O\n0.031334 0.542357 0.770676 O\n0.771769 0.043829 0.011103 O\n0.271681 0.260658 0.729324 O\n0.532727 0.760666 0.488897 O\n0.468666 0.239342 0.511023 O\n0.228319 0.957643 0.988977 O\n0.728231 0.739334 0.272061 O\n0.967273 0.456171 0.227939 O\n0.987543 0.029724 0.758738 O\n0.770986 0.228804 0.741262 O\n0.542662 0.011271 0.271895 O\n0.738916 0.510210 0.968650 O\n0.761084 0.729733 0.771294 O\n0.957338 0.229233 0.468610 O\n0.729014 0.470276 0.457818 O\n0.512457 0.271196 0.042182 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Ho",
"O"
],
"chemical_system": "Ho-O-Y",
"density": 5.331805231166727,
"density_atomic": 0.06557757524604474,
"volume": 609.9646083271822,
"volume_molar": 9.183231824911399,
"formula_full": "Y14 Ho2 O24",
"formula_reduced": "Y7HoO12",
"formula_anonymous": "AB7C12",
"energy": -377.56153138,
"energy_per_atom": -9.4390382845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.07353138,
"band_gap": 4.0494,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.285000Z",
"spacegroup": 24
},
{
"id": "mp-1212846",
"created_at": "2022-09-04T14:48:11.789342Z",
"structure_string": "Ga4 Bi4 Se4\n1.0\n0.000000 0.000000 -8.933518\n-5.372737 -5.372737 -4.466759\n-5.372737 5.372737 -4.466759\nGa Bi Se\n4 4 4\ndirect\n0.250000 0.000000 0.500000 Ga\n0.750000 0.000000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.750000 0.500000 0.000000 Ga\n0.887366 0.500000 0.225268 Bi\n0.612634 0.500000 0.774732 Bi\n0.387366 0.225268 0.500000 Bi\n0.112634 0.774732 0.500000 Bi\n0.887820 0.224360 0.500000 Se\n0.612180 0.775640 0.500000 Se\n0.112180 0.500000 0.775640 Se\n0.387820 0.500000 0.224360 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ga",
"Bi",
"Se"
],
"chemical_system": "Bi-Ga-Se",
"density": 4.606169475805855,
"density_atomic": 0.02326684890651737,
"volume": 515.7552725860799,
"volume_molar": 25.882923743546186,
"formula_full": "Ga4 Bi4 Se4",
"formula_reduced": "GaBiSe",
"formula_anonymous": "ABC",
"energy": -41.50777607,
"energy_per_atom": -3.4589813391666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.61977607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.908000Z",
"spacegroup": 140
},
{
"id": "mp-554808",
"created_at": "2022-09-04T14:48:11.796288Z",
"structure_string": "Sn2 H44 Cl12 O20\n1.0\n7.346952 0.000000 0.000000\n0.000000 9.086273 0.000000\n0.000000 8.386195 14.027444\nSn H Cl O\n2 44 12 20\ndirect\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.389672 0.532392 0.238537 H\n0.610328 0.467608 0.761463 H\n0.296737 0.630777 0.136725 H\n0.230356 0.142211 0.206940 H\n0.889672 0.467608 0.261463 H\n0.269644 0.142211 0.706940 H\n0.499660 0.475212 0.137167 H\n0.902620 0.858923 0.416903 H\n0.508422 0.041162 0.181834 H\n0.097380 0.141077 0.583097 H\n0.496126 0.667801 0.314626 H\n0.597380 0.858923 0.916903 H\n0.491578 0.958838 0.818166 H\n0.193648 0.167056 0.293945 H\n0.458976 0.684878 0.884526 H\n0.020346 0.467186 0.891256 H\n0.008422 0.958838 0.318166 H\n0.779788 0.423687 0.627141 H\n0.693648 0.832944 0.206055 H\n0.796737 0.369223 0.363275 H\n0.806352 0.832944 0.706055 H\n0.720212 0.423687 0.127141 H\n0.041024 0.684878 0.384526 H\n0.110328 0.532392 0.738537 H\n0.220212 0.576313 0.372859 H\n0.703263 0.369223 0.863275 H\n0.958976 0.315122 0.615474 H\n0.520346 0.532814 0.608744 H\n0.203263 0.630777 0.636725 H\n0.996126 0.332199 0.185374 H\n0.479654 0.467186 0.391256 H\n0.003874 0.667801 0.814626 H\n0.279788 0.576313 0.872859 H\n0.402620 0.141077 0.083097 H\n0.541024 0.315122 0.115474 H\n0.306352 0.167056 0.793945 H\n0.730356 0.857789 0.293060 H\n0.999660 0.524788 0.362833 H\n0.979654 0.532814 0.108744 H\n0.769644 0.857789 0.793060 H\n0.500340 0.524788 0.862833 H\n0.991578 0.041162 0.681834 H\n0.000340 0.475212 0.637167 H\n0.503874 0.332199 0.685374 H\n0.203732 0.151205 0.444497 Cl\n0.890976 0.147610 0.835850 Cl\n0.703732 0.848795 0.055503 Cl\n0.617274 0.242348 0.515254 Cl\n0.390976 0.852390 0.664150 Cl\n0.882726 0.242348 0.015254 Cl\n0.609024 0.147610 0.335850 Cl\n0.382726 0.757652 0.484746 Cl\n0.796268 0.848795 0.555503 Cl\n0.296268 0.151205 0.944497 Cl\n0.109024 0.852390 0.164150 Cl\n0.117274 0.757652 0.984746 Cl\n0.084575 0.564830 0.837873 O\n0.638426 0.474872 0.818824 O\n0.063634 0.147304 0.639603 O\n0.936366 0.852696 0.360397 O\n0.584575 0.435170 0.662127 O\n0.138426 0.525128 0.681176 O\n0.563634 0.852696 0.860397 O\n0.131483 0.149432 0.246342 O\n0.436366 0.147304 0.139603 O\n0.861574 0.474872 0.318824 O\n0.410939 0.568600 0.896904 O\n0.868517 0.850568 0.753658 O\n0.415425 0.564830 0.337873 O\n0.089061 0.568600 0.396904 O\n0.368517 0.149432 0.746342 O\n0.361574 0.525128 0.181176 O\n0.915425 0.435170 0.162127 O\n0.910939 0.431400 0.603096 O\n0.631483 0.850568 0.253658 O\n0.589061 0.431400 0.103096 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Sn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sn",
"density": 1.8215025080546736,
"density_atomic": 0.0832957945868289,
"volume": 936.4218252182171,
"volume_molar": 7.229825695128489,
"formula_full": "Sn2 H44 Cl12 O20",
"formula_reduced": "SnH22(Cl3O5)2",
"formula_anonymous": "AB6C10D22",
"energy": -377.9052078,
"energy_per_atom": -4.844938561538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.7972078000001,
"band_gap": 3.1302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.398000Z",
"spacegroup": 14
},
{
"id": "mp-1094299",
"created_at": "2022-09-04T14:48:12.026403Z",
"structure_string": "Sr3 Mg3\n1.0\n3.524513 -5.413170 0.000000\n3.524513 5.413170 0.000000\n0.000000 0.000000 5.872271\nSr Mg\n3 3\ndirect\n0.611149 0.611149 0.000000 Sr\n0.694817 0.062507 0.500000 Sr\n0.062507 0.694817 0.500000 Sr\n0.310072 0.010086 0.000000 Mg\n0.010086 0.310072 0.000000 Mg\n0.311368 0.311368 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.4883449616374973,
"density_atomic": 0.026777151884916438,
"volume": 224.07162740036586,
"volume_molar": 22.489848008787934,
"formula_full": "Sr3 Mg3",
"formula_reduced": "SrMg",
"formula_anonymous": "AB",
"energy": -9.73656778,
"energy_per_atom": -1.6227612966666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.73656778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.714000Z",
"spacegroup": 38
},
{
"id": "mp-1099338",
"created_at": "2022-09-04T14:48:12.040604Z",
"structure_string": "Cs1 Na1 Mg6\n1.0\n3.399543 -6.097966 0.000000\n3.399543 6.097966 0.000000\n0.000000 0.000000 5.798415\nCs Na Mg\n1 1 6\ndirect\n0.332865 0.667135 0.500000 Cs\n0.833136 0.166864 0.500000 Na\n0.328983 0.164688 0.500000 Mg\n0.835312 0.671017 0.500000 Mg\n0.164040 0.316776 0.000000 Mg\n0.683224 0.835960 0.000000 Mg\n0.664510 0.335490 0.000000 Mg\n0.157935 0.842065 0.000000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Na",
"Mg"
],
"chemical_system": "Cs-Mg-Na",
"density": 2.084087187116488,
"density_atomic": 0.03327707601553892,
"volume": 240.40573745915518,
"volume_molar": 18.096964881132966,
"formula_full": "Cs1 Na1 Mg6",
"formula_reduced": "CsNaMg6",
"formula_anonymous": "ABC6",
"energy": -9.36870199,
"energy_per_atom": -1.17108774875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.36870199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.947000Z",
"spacegroup": 38
},
{
"id": "mp-1044098",
"created_at": "2022-09-04T14:48:12.042078Z",
"structure_string": "Si2 Bi13 Sb2 O28\n1.0\n5.968034 -0.067694 1.382307\n1.761293 10.046719 0.505881\n-0.075195 0.077810 12.693678\nSi Bi Sb O\n2 13 2 28\ndirect\n0.284739 0.328817 0.991792 Si\n0.719739 0.671565 0.008099 Si\n0.037547 0.641561 0.569097 Bi\n0.685788 0.352802 0.156887 Bi\n0.340508 0.371291 0.659633 Bi\n0.960582 0.354471 0.432447 Bi\n0.317262 0.647339 0.842812 Bi\n0.291149 0.934326 0.445144 Bi\n0.211035 0.641552 0.131294 Bi\n0.000720 0.999962 0.999907 Bi\n0.410092 0.004419 0.153325 Bi\n0.790339 0.358345 0.869985 Bi\n0.659673 0.626044 0.341675 Bi\n0.590998 0.995748 0.847274 Bi\n0.707197 0.061316 0.555090 Bi\n0.849688 0.998444 0.287477 Sb\n0.150336 0.999754 0.712592 Sb\n0.695826 0.408957 0.315680 O\n0.209759 0.444401 0.517329 O\n0.009142 0.326316 0.010258 O\n0.435001 0.178158 0.987857 O\n0.788551 0.551603 0.483995 O\n0.300069 0.589295 0.685713 O\n0.067970 0.092201 0.578261 O\n0.931655 0.903473 0.420825 O\n0.571294 0.822749 0.011296 O\n0.087922 0.884910 0.166861 O\n0.333555 0.410697 0.091558 O\n0.039645 0.580187 0.276398 O\n0.392712 0.892503 0.607896 O\n0.745044 0.110354 0.159386 O\n0.637180 0.591337 0.124792 O\n0.996060 0.673665 0.990052 O\n0.255448 0.889750 0.841596 O\n0.913240 0.114613 0.832594 O\n0.606307 0.104096 0.392825 O\n0.109748 0.100151 0.279310 O\n0.890840 0.897346 0.722766 O\n0.366766 0.409352 0.875124 O\n0.387638 0.112625 0.730022 O\n0.694058 0.281026 0.548423 O\n0.672138 0.589739 0.908016 O\n0.612942 0.885967 0.268383 O\n0.959375 0.416048 0.723203 O\n0.303753 0.714655 0.452562 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Si",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-O-Sb-Si",
"density": 7.533623425275825,
"density_atomic": 0.05893005714604081,
"volume": 763.6171111879416,
"volume_molar": 10.219132734040791,
"formula_full": "Si2 Bi13 Sb2 O28",
"formula_reduced": "Si2Bi13(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -287.9348316,
"energy_per_atom": -6.3985518133333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.6988316,
"band_gap": 0.5369000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9987222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.566000Z",
"spacegroup": 2
},
{
"id": "mp-961707",
"created_at": "2022-09-04T14:48:12.191946Z",
"structure_string": "La1 Ni1 Sb1\n1.0\n0.000000 3.443833 3.443833\n3.443833 0.000000 3.443833\n3.443833 3.443833 0.000000\nLa Ni Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"La",
"Ni",
"Sb"
],
"chemical_system": "La-Ni-Sb",
"density": 6.49190020158571,
"density_atomic": 0.03672527100374444,
"volume": 81.687620486017,
"volume_molar": 16.397811630541803,
"formula_full": "La1 Ni1 Sb1",
"formula_reduced": "LaNiSb",
"formula_anonymous": "ABC",
"energy": -15.83922646,
"energy_per_atom": -5.279742153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.64722646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.779000Z",
"spacegroup": 216
},
{
"id": "mp-775001",
"created_at": "2022-09-04T14:48:12.197406Z",
"structure_string": "V3 Fe1 O8\n1.0\n5.479575 0.000000 0.000000\n0.024987 5.564457 0.000000\n0.022717 0.035480 7.360503\nV Fe O\n3 1 8\ndirect\n0.996131 0.071711 0.877960 V\n0.496534 0.427795 0.373958 V\n0.997379 0.574595 0.624217 V\n0.496936 0.927828 0.124961 Fe\n0.687311 0.031542 0.926498 O\n0.561591 0.127164 0.324574 O\n0.061090 0.370975 0.827097 O\n0.188261 0.467882 0.423707 O\n0.665081 0.522550 0.559651 O\n0.567738 0.606261 0.185134 O\n0.066973 0.897590 0.688380 O\n0.166577 0.974108 0.063865 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 2.4909758623423763,
"density_atomic": 0.05346924917749512,
"volume": 224.42806257041528,
"volume_molar": 11.262811527442734,
"formula_full": "V3 Fe1 O8",
"formula_reduced": "V3FeO8",
"formula_anonymous": "AB3C8",
"energy": -101.69729441,
"energy_per_atom": -8.474774534166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.84529441,
"band_gap": 1.2565,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.138000Z",
"spacegroup": 1
}
]
}