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=volume_molar&page=10396",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=10394",
"results": [
{
"id": "mp-1105708",
"created_at": "2022-09-04T14:41:51.068930Z",
"structure_string": "Pr10 Ge6 C2\n1.0\n4.458751 -7.722783 0.000000\n4.458751 7.722783 0.000000\n0.000000 0.000000 6.857579\nPr Ge C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.777700 0.777700 0.750000 Pr\n0.222300 0.000000 0.750000 Pr\n0.000000 0.222300 0.750000 Pr\n0.222300 0.222300 0.250000 Pr\n0.777700 0.000000 0.250000 Pr\n0.000000 0.777700 0.250000 Pr\n0.409660 0.409660 0.750000 Ge\n0.590340 0.000000 0.750000 Ge\n0.000000 0.590340 0.750000 Ge\n0.590340 0.590340 0.250000 Ge\n0.409660 0.000000 0.250000 Ge\n0.000000 0.409660 0.250000 Ge\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"C"
],
"chemical_system": "C-Ge-Pr",
"density": 6.571372740051937,
"density_atomic": 0.038114009541596806,
"volume": 472.2672900723077,
"volume_molar": 15.800333873106597,
"formula_full": "Pr10 Ge6 C2",
"formula_reduced": "Pr5Ge3C",
"formula_anonymous": "AB3C5",
"energy": -104.20636077,
"energy_per_atom": -5.789242265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.20636077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0267625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.879000Z",
"spacegroup": 193
},
{
"id": "mp-865210",
"created_at": "2022-09-04T14:43:04.968887Z",
"structure_string": "Tm1 Lu1 Mg2\n1.0\n0.000000 3.743832 3.743832\n3.743832 0.000000 3.743832\n3.743832 3.743832 0.000000\nTm Lu Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg-Tm",
"density": 6.210436279906579,
"density_atomic": 0.03811368492791109,
"volume": 104.94918052572643,
"volume_molar": 15.800468444314385,
"formula_full": "Tm1 Lu1 Mg2",
"formula_reduced": "TmLuMg2",
"formula_anonymous": "ABC2",
"energy": -12.39902512,
"energy_per_atom": -3.09975628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.39902512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0450338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.233000Z",
"spacegroup": 225
},
{
"id": "mp-1186811",
"created_at": "2022-09-04T14:46:33.941641Z",
"structure_string": "Pu6 Mg2\n1.0\n3.355174 -5.811332 0.000000\n3.355174 5.811332 0.000000\n0.000000 0.000000 5.382565\nPu Mg\n6 2\ndirect\n0.168046 0.336093 0.250000 Pu\n0.663907 0.831954 0.250000 Pu\n0.168046 0.831954 0.250000 Pu\n0.831954 0.168046 0.750000 Pu\n0.336093 0.168046 0.750000 Pu\n0.831954 0.663907 0.750000 Pu\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"Mg"
],
"chemical_system": "Mg-Pu",
"density": 11.966469851372343,
"density_atomic": 0.038113600132308655,
"volume": 209.89882803588662,
"volume_molar": 15.800503597389294,
"formula_full": "Pu6 Mg2",
"formula_reduced": "Pu3Mg",
"formula_anonymous": "AB3",
"energy": -87.10448355,
"energy_per_atom": -10.88806044375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.10448355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9689641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.625000Z",
"spacegroup": 194
},
{
"id": "mp-1187519",
"created_at": "2022-09-04T14:41:28.403500Z",
"structure_string": "Tl3 Cu1\n1.0\n4.716998 0.000000 0.000000\n0.000000 4.716998 0.000000\n0.000000 0.000000 4.716998\nTl Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"Cu"
],
"chemical_system": "Cu-Tl",
"density": 10.70645180370139,
"density_atomic": 0.03811210313189549,
"volume": 104.95353631252262,
"volume_molar": 15.801124223344566,
"formula_full": "Tl3 Cu1",
"formula_reduced": "Tl3Cu",
"formula_anonymous": "AB3",
"energy": -10.0415589,
"energy_per_atom": -2.510389725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.0415589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.755000Z",
"spacegroup": 221
},
{
"id": "mp-1200167",
"created_at": "2022-09-04T14:42:40.609919Z",
"structure_string": "Y22 In12 Ge8\n1.0\n-5.792574 5.792574 8.210778\n5.792574 -5.792574 8.210778\n5.792574 5.792574 -8.210778\nY In Ge\n22 12 8\ndirect\n0.685847 0.934524 0.248677 Y\n0.685847 0.437171 0.751323 Y\n0.934524 0.685847 0.248677 Y\n0.437171 0.685847 0.751323 Y\n0.314153 0.065476 0.751323 Y\n0.314153 0.562829 0.248677 Y\n0.065476 0.314153 0.751323 Y\n0.562829 0.314153 0.248677 Y\n0.898140 0.243716 0.345576 Y\n0.898140 0.552564 0.654424 Y\n0.243716 0.898140 0.345576 Y\n0.552564 0.898140 0.654424 Y\n0.101860 0.756284 0.654424 Y\n0.101860 0.447436 0.345576 Y\n0.756284 0.101860 0.654424 Y\n0.447436 0.101860 0.345576 Y\n0.330886 0.330886 0.661772 Y\n0.669114 0.669114 0.338228 Y\n0.330886 0.669114 0.000000 Y\n0.669114 0.330886 0.000000 Y\n0.834978 0.834978 0.000000 Y\n0.165022 0.165022 0.000000 Y\n0.035477 0.035477 0.412742 In\n0.622735 0.622735 0.587258 In\n0.035477 0.622735 0.000000 In\n0.622735 0.035477 0.000000 In\n0.964523 0.964523 0.587258 In\n0.377265 0.377265 0.412742 In\n0.964523 0.377265 0.000000 In\n0.377265 0.964523 0.000000 In\n0.128874 0.128874 0.257748 In\n0.871126 0.871126 0.742252 In\n0.128874 0.871126 0.000000 In\n0.871126 0.128874 0.000000 In\n0.152510 0.500000 0.652510 Ge\n0.847490 0.500000 0.347490 Ge\n0.500000 0.847490 0.347490 Ge\n0.500000 0.152510 0.652510 Ge\n0.613601 0.613601 0.000000 Ge\n0.386399 0.386399 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Y",
"In",
"Ge"
],
"chemical_system": "Ge-In-Y",
"density": 5.89899967344438,
"density_atomic": 0.038112005973948745,
"volume": 1102.0149406123853,
"volume_molar": 15.801164504740058,
"formula_full": "Y22 In12 Ge8",
"formula_reduced": "Y11(In3Ge2)2",
"formula_anonymous": "A4B6C11",
"energy": -241.28288178,
"energy_per_atom": -5.744830518571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.28288178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.789000Z",
"spacegroup": 139
},
{
"id": "mp-867805",
"created_at": "2022-09-04T14:45:06.298771Z",
"structure_string": "Li1 Ca2 Ga1\n1.0\n0.000000 3.743891 3.743891\n3.743891 0.000000 3.743891\n3.743891 3.743891 0.000000\nLi Ca Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Ga"
],
"chemical_system": "Ca-Ga-Li",
"density": 2.481138243360147,
"density_atomic": 0.0381118830549611,
"volume": 104.9541423663482,
"volume_molar": 15.801215466880707,
"formula_full": "Li1 Ca2 Ga1",
"formula_reduced": "LiCa2Ga",
"formula_anonymous": "ABC2",
"energy": -10.03092264,
"energy_per_atom": -2.50773066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.03092264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.748000Z",
"spacegroup": 225
},
{
"id": "mp-1205874",
"created_at": "2022-09-04T14:42:39.576549Z",
"structure_string": "Lu6 Fe1 Bi2\n1.0\n4.071012 -7.051199 0.000000\n4.071012 7.051199 0.000000\n0.000000 0.000000 4.113637\nLu Fe Bi\n6 1 2\ndirect\n0.230302 0.000000 0.500000 Lu\n0.000000 0.230302 0.500000 Lu\n0.769698 0.769698 0.500000 Lu\n0.616361 0.000000 0.000000 Lu\n0.000000 0.616361 0.000000 Lu\n0.383639 0.383639 0.000000 Lu\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"Bi"
],
"chemical_system": "Bi-Fe-Lu",
"density": 10.712749985581501,
"density_atomic": 0.03810844203208916,
"volume": 236.16814333216675,
"volume_molar": 15.802642246379596,
"formula_full": "Lu6 Fe1 Bi2",
"formula_reduced": "Lu6FeBi2",
"formula_anonymous": "AB2C6",
"energy": -47.10625838,
"energy_per_atom": -5.234028708888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.10625838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6049718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.987000Z",
"spacegroup": 189
},
{
"id": "mp-617407",
"created_at": "2022-09-04T14:45:00.261470Z",
"structure_string": "Na8 Eu4 Cl20\n1.0\n7.914092 0.000000 0.000000\n0.000000 8.565406 0.000000\n0.000000 0.000000 12.387650\nNa Eu Cl\n8 4 20\ndirect\n0.033947 0.001522 0.827469 Na\n0.466053 0.498478 0.327469 Na\n0.466053 0.001522 0.327469 Na\n0.533947 0.501522 0.672531 Na\n0.033947 0.498478 0.827469 Na\n0.533947 0.998478 0.672531 Na\n0.966053 0.998478 0.172531 Na\n0.966053 0.501522 0.172531 Na\n0.420614 0.750000 0.006548 Eu\n0.079386 0.750000 0.506548 Eu\n0.579386 0.250000 0.993452 Eu\n0.920614 0.250000 0.493452 Eu\n0.055212 0.750000 0.006108 Cl\n0.141156 0.250000 0.316492 Cl\n0.358844 0.250000 0.816492 Cl\n0.820133 0.250000 0.713514 Cl\n0.166230 0.454336 0.588634 Cl\n0.666230 0.954336 0.911366 Cl\n0.444788 0.750000 0.506108 Cl\n0.858844 0.750000 0.683508 Cl\n0.320133 0.750000 0.786486 Cl\n0.666230 0.545664 0.911366 Cl\n0.333770 0.454336 0.088634 Cl\n0.679867 0.250000 0.213514 Cl\n0.179867 0.750000 0.286486 Cl\n0.333770 0.045664 0.088634 Cl\n0.944788 0.250000 0.993892 Cl\n0.166230 0.045664 0.588634 Cl\n0.641156 0.750000 0.183508 Cl\n0.833770 0.545664 0.411366 Cl\n0.833770 0.954336 0.411366 Cl\n0.555212 0.250000 0.493892 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Eu",
"Cl"
],
"chemical_system": "Cl-Eu-Na",
"density": 2.967862849850341,
"density_atomic": 0.03810763563738444,
"volume": 839.726723129663,
"volume_molar": 15.802976645688682,
"formula_full": "Na8 Eu4 Cl20",
"formula_reduced": "Na2EuCl5",
"formula_anonymous": "AB2C5",
"energy": -158.64805101,
"energy_per_atom": -4.9577515940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.36805101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.619000Z",
"spacegroup": 62
},
{
"id": "mp-686615",
"created_at": "2022-09-04T14:43:41.405931Z",
"structure_string": "Al18 P18 O72\n1.0\n-9.073274 0.000000 0.000000\n-0.041201 -18.875509 0.000000\n1.254687 9.418920 16.548241\nAl P O\n18 18 72\ndirect\n0.418118 0.824544 0.491716 Al\n0.911780 0.666244 0.491876 Al\n0.563055 0.419113 0.415710 Al\n0.593702 0.496005 0.656942 Al\n0.065991 0.328216 0.500184 Al\n0.436214 0.326852 0.489680 Al\n0.939261 0.591022 0.989818 Al\n0.580034 0.591838 0.998442 Al\n0.077801 0.497249 0.818664 Al\n0.456246 0.505289 0.822061 Al\n0.553430 0.336398 0.844211 Al\n0.937485 0.335534 0.832436 Al\n0.062933 0.438229 0.025468 Al\n0.427560 0.430270 0.021319 Al\n0.561419 0.159305 0.496882 Al\n0.931964 0.160035 0.494814 Al\n0.056666 0.168931 0.672705 Al\n0.430274 0.171561 0.667894 Al\n0.901053 0.835358 0.345648 P\n0.575644 0.827871 0.344298 P\n0.061523 0.822801 0.491119 P\n0.066022 0.642100 0.131558 P\n0.469571 0.620875 0.127737 P\n0.935488 0.503674 0.188652 P\n0.604706 0.513566 0.181997 P\n0.556977 0.667880 0.494497 P\n0.470958 0.505474 0.315946 P\n0.001383 0.503841 0.338788 P\n0.082052 0.575847 0.569655 P\n0.429953 0.573232 0.564557 P\n0.915000 0.424313 0.427530 P\n0.946606 0.496289 0.654602 P\n0.092467 0.992322 0.421674 P\n0.418116 0.983572 0.415912 P\n0.521025 0.995256 0.585213 P\n0.965081 0.000931 0.567272 P\n0.117052 0.992017 0.501657 O\n0.429439 0.978851 0.493749 O\n0.491724 0.905961 0.347855 O\n0.984636 0.916747 0.360315 O\n0.681101 0.998767 0.577839 O\n0.743209 0.868784 0.378979 O\n0.461340 0.915483 0.580013 O\n0.035853 0.905742 0.564480 O\n0.906773 0.768891 0.263438 O\n0.569918 0.759836 0.262591 O\n0.010756 0.684090 0.082827 O\n0.550676 0.674002 0.101729 O\n0.972154 0.815271 0.412696 O\n0.516300 0.815212 0.410943 O\n0.222901 0.808150 0.470846 O\n0.322235 0.639889 0.160660 O\n0.984979 0.590032 0.233578 O\n0.576178 0.598654 0.188918 O\n0.488897 0.745379 0.506805 O\n0.995952 0.754343 0.502248 O\n0.763503 0.490402 0.153432 O\n0.724317 0.677465 0.515705 O\n0.913909 0.579030 0.396021 O\n0.518394 0.596544 0.409475 O\n0.007799 0.440128 0.115577 O\n0.497814 0.446840 0.122656 O\n0.928216 0.466818 0.249053 O\n0.612021 0.525073 0.268965 O\n0.482828 0.652049 0.560543 O\n0.014408 0.647016 0.564995 O\n0.162893 0.514113 0.350840 O\n0.254424 0.587687 0.574952 O\n0.939697 0.427849 0.348619 O\n0.542530 0.441398 0.334410 O\n0.035925 0.495533 0.490477 O\n0.448329 0.500706 0.483410 O\n0.502623 0.577994 0.639312 O\n0.039796 0.569632 0.643268 O\n0.759549 0.450508 0.451732 O\n0.786610 0.520409 0.653751 O\n0.966523 0.346146 0.420125 O\n0.501779 0.330638 0.405910 O\n0.011064 0.510954 0.734481 O\n0.544350 0.511894 0.747580 O\n0.487261 0.592938 0.917876 O\n0.015225 0.575814 0.905226 O\n0.981095 0.417211 0.582195 O\n0.541092 0.407789 0.571078 O\n0.249564 0.348512 0.502420 O\n0.759446 0.569417 0.989750 O\n0.265354 0.494283 0.809874 O\n0.474288 0.536068 0.042839 O\n0.036604 0.548169 0.054062 O\n0.000581 0.407633 0.807543 O\n0.507064 0.416740 0.825719 O\n0.999801 0.238941 0.486460 O\n0.477685 0.230728 0.477635 O\n0.743346 0.335527 0.831529 O\n0.244987 0.423884 0.025104 O\n0.743187 0.141388 0.473495 O\n0.975567 0.152398 0.580630 O\n0.506927 0.166441 0.584849 O\n0.521673 0.364184 0.942620 O\n0.966833 0.372440 0.936073 O\n0.990450 0.239296 0.762821 O\n0.496602 0.239783 0.766100 O\n0.471588 0.058413 0.417351 O\n0.037800 0.066226 0.420553 O\n0.241780 0.188637 0.669670 O\n0.247032 0.964101 0.381452 O\n0.033912 0.061201 0.651202 O\n0.444323 0.067081 0.648940 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.2861724475917544,
"density_atomic": 0.03810739138930141,
"volume": 2834.095855491196,
"volume_molar": 15.803077934352407,
"formula_full": "Al18 P18 O72",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -810.2486654100001,
"energy_per_atom": -7.502302457500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -760.78466541,
"band_gap": 0.0661,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.049677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.899000Z",
"spacegroup": 1
},
{
"id": "mp-1201962",
"created_at": "2022-09-04T14:39:13.946048Z",
"structure_string": "Dy16 Te12 N8\n1.0\n11.743765 0.000000 0.000000\n0.000000 7.287041 0.000000\n0.000000 6.996409 11.039231\nDy Te N\n16 12 8\ndirect\n0.857174 0.223921 0.136970 Dy\n0.642826 0.223921 0.636970 Dy\n0.142826 0.776079 0.863030 Dy\n0.357174 0.776079 0.363030 Dy\n0.657104 0.939810 0.388226 Dy\n0.842896 0.939810 0.888226 Dy\n0.342896 0.060190 0.611774 Dy\n0.157104 0.060190 0.111774 Dy\n0.601494 0.863095 0.167306 Dy\n0.898506 0.863095 0.667306 Dy\n0.398506 0.136905 0.832694 Dy\n0.101494 0.136905 0.332694 Dy\n0.914025 0.704804 0.315221 Dy\n0.585975 0.704804 0.815221 Dy\n0.085975 0.295196 0.684779 Dy\n0.414025 0.295196 0.184779 Dy\n0.484809 0.642599 0.604851 Te\n0.015191 0.642599 0.104851 Te\n0.515191 0.357401 0.395149 Te\n0.984809 0.357401 0.895149 Te\n0.654440 0.219787 0.901223 Te\n0.845560 0.219787 0.401223 Te\n0.345560 0.780213 0.098777 Te\n0.154440 0.780213 0.598777 Te\n0.837892 0.555880 0.573113 Te\n0.662108 0.555880 0.073113 Te\n0.162108 0.444120 0.426887 Te\n0.337892 0.444120 0.926887 Te\n0.508818 0.980491 0.270641 N\n0.991182 0.980491 0.770641 N\n0.491182 0.019509 0.729359 N\n0.008818 0.019509 0.229359 N\n0.757857 0.912834 0.247360 N\n0.742143 0.912834 0.747360 N\n0.242143 0.087166 0.752640 N\n0.257857 0.087166 0.252640 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Te",
"N"
],
"chemical_system": "Dy-N-Te",
"density": 7.458486352400248,
"density_atomic": 0.03810703109292714,
"volume": 944.7075504835585,
"volume_molar": 15.803227350129987,
"formula_full": "Dy16 Te12 N8",
"formula_reduced": "Dy4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -242.15865331,
"energy_per_atom": -6.726629258611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.20665331,
"band_gap": 1.8172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.930000Z",
"spacegroup": 14
},
{
"id": "mp-1209498",
"created_at": "2022-09-04T14:48:08.658184Z",
"structure_string": "Rb4 P44\n1.0\n9.796475 0.000000 0.000000\n0.000000 6.868002 0.000000\n0.000000 1.260552 18.721642\nRb P\n4 44\ndirect\n0.474779 0.930053 0.672427 Rb\n0.525221 0.069947 0.327573 Rb\n0.974779 0.069947 0.327573 Rb\n0.025221 0.930053 0.672427 Rb\n0.403946 0.844342 0.086430 P\n0.596054 0.155658 0.913570 P\n0.903946 0.155658 0.913570 P\n0.096054 0.844342 0.086430 P\n0.750000 0.796286 0.220437 P\n0.250000 0.203714 0.779563 P\n0.910671 0.681433 0.060936 P\n0.089329 0.318567 0.939064 P\n0.410671 0.318567 0.939064 P\n0.589329 0.681433 0.060936 P\n0.750000 0.751055 0.464200 P\n0.250000 0.248945 0.535800 P\n0.750000 0.352629 0.956943 P\n0.250000 0.647371 0.043057 P\n0.367335 0.776648 0.203037 P\n0.632665 0.223352 0.796963 P\n0.867335 0.223352 0.796963 P\n0.132665 0.776648 0.203037 P\n0.750000 0.737585 0.579623 P\n0.250000 0.262415 0.420377 P\n0.750000 0.869932 0.106755 P\n0.250000 0.130068 0.893245 P\n0.909575 0.543534 0.430113 P\n0.090425 0.456466 0.569887 P\n0.409575 0.456466 0.569887 P\n0.590425 0.543534 0.430113 P\n0.750000 0.482270 0.217049 P\n0.250000 0.517730 0.782951 P\n0.750000 0.623106 0.875718 P\n0.250000 0.376894 0.124282 P\n0.404509 0.454326 0.203350 P\n0.595491 0.545674 0.796650 P\n0.904509 0.545674 0.796650 P\n0.095491 0.454326 0.203350 P\n0.409925 0.686717 0.477045 P\n0.590075 0.313283 0.522955 P\n0.909925 0.313283 0.522955 P\n0.090075 0.686717 0.477045 P\n0.912590 0.414585 0.137848 P\n0.087410 0.585415 0.862152 P\n0.412590 0.585415 0.862152 P\n0.587410 0.414585 0.137848 P\n0.750000 0.422791 0.594910 P\n0.250000 0.577209 0.405090 P\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Rb",
"P"
],
"chemical_system": "P-Rb",
"density": 2.247279739995578,
"density_atomic": 0.03810632381201511,
"volume": 1259.633446584668,
"volume_molar": 15.803520669451693,
"formula_full": "Rb4 P44",
"formula_reduced": "RbP11",
"formula_anonymous": "AB11",
"energy": -248.08365414,
"energy_per_atom": -5.16840946125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.08365414,
"band_gap": 0.6557000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.033000Z",
"spacegroup": 11
},
{
"id": "mp-975461",
"created_at": "2022-09-04T14:41:04.670946Z",
"structure_string": "Hg3 Sb1\n1.0\n-2.201044 2.201044 5.416847\n2.201044 -2.201044 5.416847\n2.201044 2.201044 -5.416847\nHg Sb\n3 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Sb"
],
"chemical_system": "Hg-Sb",
"density": 11.44568083727849,
"density_atomic": 0.038106229801083906,
"volume": 104.969712849583,
"volume_molar": 15.803559657924238,
"formula_full": "Hg3 Sb1",
"formula_reduced": "Hg3Sb",
"formula_anonymous": "AB3",
"energy": -4.61293899,
"energy_per_atom": -1.1532347475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.42093899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.832000Z",
"spacegroup": 139
}
]
}