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=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12152",
"results": [
{
"id": "mp-1245065",
"created_at": "2022-09-04T14:46:22.688011Z",
"structure_string": "Al40 O60\n1.0\n10.664420 -0.867937 0.206997\n-0.876286 10.166392 -0.352116\n0.197406 -0.367911 10.256640\nAl O\n40 60\ndirect\n0.718816 0.023046 0.833922 Al\n0.753972 0.031724 0.402905 Al\n0.268120 0.382841 0.208604 Al\n0.985726 0.423389 0.506238 Al\n0.821215 0.982797 0.135821 Al\n0.316184 0.862095 0.122056 Al\n0.185439 0.946994 0.513922 Al\n0.171793 0.255503 0.614014 Al\n0.235099 0.246804 0.900563 Al\n0.490674 0.325332 0.054222 Al\n0.446149 0.478013 0.640261 Al\n0.325260 0.965492 0.839949 Al\n0.538875 0.969317 0.619049 Al\n0.948425 0.009793 0.654324 Al\n0.527593 0.062285 0.328038 Al\n0.635047 0.726865 0.748703 Al\n0.013857 0.254316 0.094874 Al\n0.715588 0.737838 0.276451 Al\n0.224163 0.088171 0.246898 Al\n0.575821 0.865246 0.031146 Al\n0.934585 0.192608 0.840837 Al\n0.416711 0.600762 0.932883 Al\n0.816238 0.715056 0.967112 Al\n0.182228 0.652771 0.342891 Al\n0.073126 0.970275 0.994971 Al\n0.414307 0.206688 0.627425 Al\n0.129527 0.517545 0.804686 Al\n0.551282 0.596740 0.141102 Al\n0.884784 0.472693 0.021668 Al\n0.062051 0.779754 0.749678 Al\n0.640303 0.286386 0.777363 Al\n0.471573 0.305455 0.342720 Al\n0.447083 0.565684 0.386694 Al\n0.307166 0.732334 0.606952 Al\n0.715449 0.499740 0.515701 Al\n0.880794 0.517297 0.293318 Al\n0.124351 0.582490 0.071349 Al\n0.839973 0.543820 0.744027 Al\n0.005255 0.111911 0.379124 Al\n0.703574 0.219791 0.120541 Al\n0.918200 0.877340 0.038771 O\n0.073661 0.169134 0.223776 O\n0.619937 0.276879 0.961210 O\n0.062966 0.278097 0.479543 O\n0.537887 0.228781 0.190794 O\n0.955979 0.332545 0.953576 O\n0.404731 0.902768 0.967129 O\n0.128525 0.009880 0.378682 O\n0.505446 0.492338 0.998483 O\n0.049213 0.887108 0.616751 O\n0.257596 0.102128 0.586842 O\n0.039394 0.555890 0.396017 O\n0.878222 0.979674 0.297781 O\n0.655745 0.025146 0.995753 O\n0.675790 0.878853 0.182279 O\n0.038456 0.165764 0.702465 O\n0.154590 0.896316 0.859990 O\n0.724555 0.637498 0.641011 O\n0.463236 0.719989 0.074877 O\n0.380997 0.890528 0.677927 O\n0.196318 0.972093 0.107302 O\n0.988799 0.480331 0.677158 O\n0.469222 0.447341 0.231789 O\n0.857115 0.148561 0.090952 O\n0.907094 0.722123 0.799612 O\n0.305531 0.249790 0.299268 O\n0.327046 0.134895 0.827107 O\n0.030767 0.577632 0.929631 O\n0.546059 0.454613 0.468135 O\n0.178748 0.670850 0.708898 O\n0.551119 0.685741 0.307591 O\n0.238434 0.788005 0.466264 O\n0.781213 0.630870 0.375170 O\n0.286323 0.532662 0.327242 O\n0.874735 0.061928 0.520018 O\n0.881125 0.000029 0.814719 O\n0.193088 0.360723 0.785215 O\n0.493954 0.352439 0.731078 O\n0.404985 0.620498 0.549044 O\n0.965137 0.588299 0.153725 O\n0.693482 0.127107 0.290271 O\n0.733136 0.404254 0.667517 O\n0.209196 0.717113 0.181716 O\n0.801311 0.385669 0.162677 O\n0.318870 0.298962 0.048365 O\n0.545475 0.128281 0.689416 O\n0.833620 0.409963 0.433267 O\n0.385964 0.977641 0.251938 O\n0.722638 0.649821 0.120991 O\n0.640803 0.898145 0.712257 O\n0.786867 0.533157 0.911830 O\n0.772455 0.189365 0.790210 O\n0.482265 0.180063 0.451588 O\n0.481458 0.623626 0.771525 O\n0.325423 0.348560 0.571814 O\n0.125838 0.413127 0.136228 O\n0.675689 0.775521 0.913517 O\n0.084143 0.147132 0.961064 O\n0.254144 0.577031 0.941246 O\n0.594948 0.958829 0.453605 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0712825186837143,
"density_atomic": 0.09069960751547146,
"volume": 1102.5406034192827,
"volume_molar": 6.639654707406257,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -767.61492546,
"energy_per_atom": -7.6761492546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -726.39492546,
"band_gap": 3.1609,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.111000Z",
"spacegroup": 1
},
{
"id": "mp-1192128",
"created_at": "2022-09-04T14:46:22.690691Z",
"structure_string": "Te2 C4 S4 I4 N8\n1.0\n0.000000 -8.261880 0.000000\n-7.880150 4.130940 0.000000\n4.922710 0.000000 -10.308126\nTe C S I N\n2 4 4 4 8\ndirect\n0.097883 0.000000 0.750000 Te\n0.902117 0.000000 0.250000 Te\n0.239915 0.734982 0.466527 C\n0.504934 0.265018 0.033473 C\n0.760085 0.265018 0.533473 C\n0.495066 0.734982 0.966527 C\n0.265459 0.763022 0.613787 S\n0.502437 0.236978 0.886213 S\n0.734541 0.236978 0.386213 S\n0.497563 0.763022 0.113787 S\n0.764048 0.744425 0.559309 I\n0.019623 0.255575 0.940691 I\n0.235952 0.255575 0.440691 I\n0.980377 0.744425 0.059309 I\n0.227781 0.635752 0.336020 N\n0.592029 0.364248 0.163980 N\n0.772219 0.364248 0.663980 N\n0.407971 0.635752 0.836020 N\n0.216997 0.789802 0.372121 N\n0.427195 0.210198 0.127879 N\n0.783003 0.210198 0.627879 N\n0.572805 0.789802 0.872121 N\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Te",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-I-N-S-Te",
"density": 2.6009424203841145,
"density_atomic": 0.03278155836648367,
"volume": 671.1090349656199,
"volume_molar": 18.37051397213966,
"formula_full": "Te2 C4 S4 I4 N8",
"formula_reduced": "TeC2S2(IN2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -121.62422383,
"energy_per_atom": -5.5283738104545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.20822383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0916372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.619000Z",
"spacegroup": 15
},
{
"id": "mp-4999",
"created_at": "2022-09-04T14:46:22.692010Z",
"structure_string": "Nd1 Co2 Ge2\n1.0\n-2.011568 2.011568 5.161398\n2.011568 -2.011568 5.161398\n2.011568 2.011568 -5.161398\nNd Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.631801 0.631801 0.000000 Ge\n0.368199 0.368199 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Nd",
"density": 8.097686674153605,
"density_atomic": 0.059851250300703894,
"volume": 83.54044359773711,
"volume_molar": 10.061846209968275,
"formula_full": "Nd1 Co2 Ge2",
"formula_reduced": "Nd(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -31.1980724,
"energy_per_atom": -6.23961448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.1980724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0364143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.587000Z",
"spacegroup": 139
},
{
"id": "mp-22089",
"created_at": "2022-09-04T14:46:22.679700Z",
"structure_string": "Hg4 Os4 O14\n1.0\n0.000000 5.200338 5.200338\n5.200338 0.000000 5.200338\n5.200338 5.200338 0.000000\nHg Os O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.625000 Hg\n0.125000 0.625000 0.125000 Hg\n0.625000 0.625000 0.625000 Os\n0.125000 0.625000 0.625000 Os\n0.625000 0.625000 0.125000 Os\n0.625000 0.125000 0.625000 Os\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.311588 0.311588 0.688412 O\n0.561588 0.561588 0.938412 O\n0.688412 0.311588 0.688412 O\n0.688412 0.311588 0.311588 O\n0.311588 0.688412 0.688412 O\n0.311588 0.688412 0.311588 O\n0.688412 0.688412 0.311588 O\n0.938412 0.561588 0.561588 O\n0.561588 0.938412 0.938412 O\n0.938412 0.938412 0.561588 O\n0.938412 0.561588 0.938412 O\n0.561588 0.938412 0.561588 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"Os",
"O"
],
"chemical_system": "Hg-O-Os",
"density": 10.551517914911758,
"density_atomic": 0.07821642636848394,
"volume": 281.2708406844901,
"volume_molar": 7.699329974025155,
"formula_full": "Hg4 Os4 O14",
"formula_reduced": "Hg2Os2O7",
"formula_anonymous": "A2B2C7",
"energy": -141.59525902,
"energy_per_atom": -6.436148137272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.97725902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0737714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.979000Z",
"spacegroup": 227
},
{
"id": "mp-1173820",
"created_at": "2022-09-04T14:46:22.680238Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.080748 6.519088 0.000000\n-6.080748 6.519088 0.000000\n0.000000 6.366301 6.868917\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.123678 0.876322 0.500000 Na\n0.809092 0.634556 0.080250 Na\n0.937152 0.062848 0.000000 Na\n0.365444 0.190908 0.919750 Na\n0.806819 0.726721 0.450400 Mn\n0.273279 0.193181 0.549600 Mn\n0.400738 0.599262 0.500000 Cd\n0.485280 0.514720 0.000000 Cd\n0.719937 0.939802 0.719611 Fe\n0.060198 0.280063 0.280389 Fe\n0.568735 0.048006 0.307239 P\n0.658822 0.341178 0.500000 P\n0.951994 0.431265 0.692761 P\n0.202995 0.583849 0.824440 P\n0.187009 0.812991 0.000000 P\n0.416151 0.797005 0.175560 P\n0.001918 0.617037 0.523097 O\n0.616461 0.150951 0.673690 O\n0.767168 0.322726 0.825231 O\n0.972404 0.984083 0.254265 O\n0.647817 0.896259 0.294719 O\n0.640249 0.484529 0.554924 O\n0.515471 0.359751 0.445076 O\n0.103741 0.352183 0.705281 O\n0.015917 0.027596 0.745735 O\n0.606824 0.814235 0.009927 O\n0.677274 0.232832 0.174769 O\n0.849049 0.383539 0.326310 O\n0.987738 0.746999 0.143020 O\n0.288179 0.738826 0.117009 O\n0.382963 0.998082 0.476903 O\n0.954448 0.046177 0.623371 O\n0.029421 0.620051 0.832174 O\n0.673551 0.731628 0.722647 O\n0.268372 0.326449 0.277353 O\n0.379949 0.970579 0.167826 O\n0.953823 0.045552 0.376629 O\n0.261174 0.711821 0.882991 O\n0.253001 0.012262 0.856980 O\n0.185765 0.393176 0.990073 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cd",
"Fe",
"P",
"O"
],
"chemical_system": "Cd-Fe-Mn-Na-O-P",
"density": 3.379056591625499,
"density_atomic": 0.07345102789948765,
"volume": 544.5805340496673,
"volume_molar": 8.198851578007673,
"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -261.50074226,
"energy_per_atom": -6.537518556499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.78874226,
"band_gap": 1.1625,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9993272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.523000Z",
"spacegroup": 5
},
{
"id": "mp-1374437",
"created_at": "2022-09-04T14:46:22.692311Z",
"structure_string": "Mg4 Ni4 P8 O28\n1.0\n6.495099 -0.089022 0.755374\n1.285317 5.450367 9.570187\n-0.363082 -5.738811 4.284292\nMg Ni P O\n4 4 8 28\ndirect\n0.845355 0.212551 0.912884 Mg\n0.845319 0.712494 0.412807 Mg\n0.154535 0.787413 0.087047 Mg\n0.154767 0.287446 0.587130 Mg\n0.683761 0.949072 0.862159 Ni\n0.316128 0.050858 0.138577 Ni\n0.684105 0.448789 0.361242 Ni\n0.316453 0.551131 0.638738 Ni\n0.171945 0.493343 0.261165 P\n0.171887 0.993383 0.761162 P\n0.828162 0.506638 0.738782 P\n0.828003 0.006723 0.238847 P\n0.629459 0.669966 0.027933 P\n0.629521 0.169916 0.527980 P\n0.370508 0.329979 0.972057 P\n0.370494 0.830035 0.472039 P\n0.759481 0.545419 0.940993 O\n0.759478 0.045452 0.441095 O\n0.240554 0.454552 0.058956 O\n0.240553 0.954539 0.558968 O\n0.018960 0.414474 0.353466 O\n0.019071 0.914495 0.853780 O\n0.980992 0.585495 0.646250 O\n0.980979 0.085487 0.146312 O\n0.595884 0.311781 0.034854 O\n0.595848 0.811752 0.534639 O\n0.404130 0.688221 0.965105 O\n0.404212 0.188197 0.465190 O\n0.339923 0.372397 0.758665 O\n0.339622 0.872428 0.258693 O\n0.660101 0.627590 0.241300 O\n0.660353 0.127540 0.741327 O\n0.925295 0.368216 0.770729 O\n0.924912 0.868259 0.270493 O\n0.074741 0.631763 0.229256 O\n0.074746 0.131777 0.729260 O\n0.634347 0.531693 0.611925 O\n0.633934 0.032195 0.112107 O\n0.365728 0.468292 0.388053 O\n0.365730 0.968286 0.888071 O\n0.256227 0.226728 0.036331 O\n0.256161 0.726778 0.536327 O\n0.743783 0.773242 0.963651 O\n0.743851 0.273215 0.463657 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P",
"density": 3.3787634762141776,
"density_atomic": 0.08710974548101943,
"volume": 505.10995936255233,
"volume_molar": 6.913280169452659,
"formula_full": "Mg4 Ni4 P8 O28",
"formula_reduced": "MgNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -324.89571405,
"energy_per_atom": -7.383993501136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.49571405,
"band_gap": 4.081,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.589000Z",
"spacegroup": 2
},
{
"id": "mp-13061",
"created_at": "2022-09-04T14:46:22.703585Z",
"structure_string": "Y2 O3\n1.0\n1.843816 -3.193584 0.000000\n1.843816 3.193584 0.000000\n0.000000 0.000000 5.919125\nY O\n2 3\ndirect\n0.666667 0.333333 0.750358 Y\n0.333333 0.666667 0.249642 Y\n0.666667 0.333333 0.353675 O\n0.333333 0.666667 0.646325 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Y",
"O"
],
"chemical_system": "O-Y",
"density": 5.379087955359073,
"density_atomic": 0.07172764533084572,
"volume": 69.70812964704702,
"volume_molar": 8.395843377016925,
"formula_full": "Y2 O3",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy": -47.27039033,
"energy_per_atom": -9.454078066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.20939032999999,
"band_gap": 4.083600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.124000Z",
"spacegroup": 164
},
{
"id": "mp-850339",
"created_at": "2022-09-04T14:46:22.711885Z",
"structure_string": "Li20 Co4 O4 F20\n1.0\n-0.000076 5.543002 0.000818\n-6.394439 0.000088 -0.000065\n0.000154 0.002215 14.982989\nLi Co O F\n20 4 4 20\ndirect\n0.333398 0.500009 0.993836 Li\n0.833400 0.749979 0.993837 Li\n0.333398 0.000007 0.993837 Li\n0.833399 0.249979 0.993836 Li\n0.333409 0.499988 0.338589 Li\n0.833406 0.750037 0.338591 Li\n0.333405 0.999997 0.338590 Li\n0.833410 0.250047 0.338589 Li\n0.333388 0.499985 0.666081 Li\n0.833388 0.749985 0.666081 Li\n0.333388 0.999985 0.666081 Li\n0.833388 0.249985 0.666081 Li\n0.166642 0.250014 0.502276 Li\n0.666642 0.500015 0.502276 Li\n0.166642 0.750013 0.502278 Li\n0.666642 0.000016 0.502278 Li\n0.166630 0.250026 0.829674 Li\n0.666630 0.500026 0.829674 Li\n0.166630 0.750026 0.829674 Li\n0.666630 0.000026 0.829674 Li\n0.167257 0.248960 0.160482 Co\n0.667248 0.501148 0.160481 Co\n0.167252 0.748956 0.160499 Co\n0.667245 0.001147 0.160498 Co\n0.332809 0.499815 0.126218 O\n0.832804 0.750268 0.126203 O\n0.332807 0.999813 0.126205 O\n0.832810 0.250260 0.126221 O\n0.333346 0.500014 0.464920 F\n0.833348 0.750024 0.464920 F\n0.333349 0.000013 0.464920 F\n0.833345 0.250022 0.464920 F\n0.333320 0.500001 0.792367 F\n0.833319 0.750000 0.792367 F\n0.333320 0.000002 0.792367 F\n0.833319 0.250001 0.792367 F\n0.166707 0.249818 0.304057 F\n0.666703 0.500201 0.304057 F\n0.166698 0.749834 0.304041 F\n0.666701 0.000179 0.304044 F\n0.166707 0.249992 0.955886 F\n0.666710 0.499974 0.955887 F\n0.166710 0.749988 0.955886 F\n0.666710 0.999980 0.955887 F\n0.166699 0.250011 0.628649 F\n0.666698 0.500011 0.628649 F\n0.166699 0.750010 0.628650 F\n0.666697 0.000012 0.628650 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.559361498136748,
"density_atomic": 0.09038477937289528,
"volume": 531.0628662594745,
"volume_molar": 6.662781943799188,
"formula_full": "Li20 Co4 O4 F20",
"formula_reduced": "Li5CoOF5",
"formula_anonymous": "ABC5D5",
"energy": -259.77807788,
"energy_per_atom": -5.412043289166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.23807788,
"band_gap": 1.0417999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.188000Z",
"spacegroup": 156
},
{
"id": "mp-1211299",
"created_at": "2022-09-04T14:46:22.712552Z",
"structure_string": "K2 Yb2 Mo4 O16\n1.0\n5.238651 5.426821 0.000000\n-5.238651 5.426821 0.000000\n0.000000 5.114244 5.875404\nK Yb Mo O\n2 2 4 16\ndirect\n0.199768 0.800232 0.750000 K\n0.800232 0.199768 0.250000 K\n0.770620 0.229380 0.750000 Yb\n0.229380 0.770620 0.250000 Yb\n0.696829 0.699496 0.758279 Mo\n0.303171 0.300504 0.241721 Mo\n0.300504 0.303171 0.741721 Mo\n0.699496 0.696829 0.258279 Mo\n0.613947 0.768782 0.558053 O\n0.386053 0.231218 0.441947 O\n0.231218 0.386053 0.941947 O\n0.768782 0.613947 0.058053 O\n0.383721 0.068942 0.870211 O\n0.616279 0.931058 0.129789 O\n0.931058 0.616279 0.629789 O\n0.068942 0.383721 0.370211 O\n0.582635 0.369013 0.972610 O\n0.417365 0.630987 0.027390 O\n0.630987 0.417365 0.527390 O\n0.369013 0.582635 0.472610 O\n0.792677 0.951954 0.691204 O\n0.207323 0.048046 0.308796 O\n0.048046 0.207323 0.808796 O\n0.951954 0.792677 0.191204 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Yb",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Yb",
"density": 5.288945016233327,
"density_atomic": 0.0718420221381552,
"volume": 334.0663205978111,
"volume_molar": 8.382476690897109,
"formula_full": "K2 Yb2 Mo4 O16",
"formula_reduced": "KYb(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -182.15656058,
"energy_per_atom": -7.589856690833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.35656058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9962171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.471000Z",
"spacegroup": 15
},
{
"id": "mp-1097551",
"created_at": "2022-09-04T14:46:22.715328Z",
"structure_string": "La2 Be1 Ge1\n1.0\n-5.406773 5.990641 8.477865\n5.406773 -5.990641 8.477865\n5.406773 5.990641 -8.477865\nLa Be Ge\n2 1 1\ndirect\n0.000000 0.249432 0.249432 La\n0.000000 0.750568 0.750568 La\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Be",
"Ge"
],
"chemical_system": "Be-Ge-La",
"density": 0.5434323907275538,
"density_atomic": 0.003641682444003919,
"volume": 1098.3934106023044,
"volume_molar": 165.36699321258882,
"formula_full": "La2 Be1 Ge1",
"formula_reduced": "La2BeGe",
"formula_anonymous": "ABC2",
"energy": -9.93147457,
"energy_per_atom": -2.4828686425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.93147457,
"band_gap": 0.0177,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9998858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.782000Z",
"spacegroup": 71
},
{
"id": "mp-773525",
"created_at": "2022-09-04T14:46:22.694172Z",
"structure_string": "Li1 Fe3 O4\n1.0\n-3.061929 0.000000 0.000000\n-0.002205 -5.176286 0.000000\n0.056115 1.536609 4.978570\nLi Fe O\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.005985 0.757893 0.253496 O\n0.489313 0.763659 0.776130 O\n0.510687 0.236341 0.223870 O\n0.994015 0.242107 0.746504 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 5.018470869016614,
"density_atomic": 0.10138459933048061,
"volume": 78.9074480032477,
"volume_molar": 5.939896986099233,
"formula_full": "Li1 Fe3 O4",
"formula_reduced": "LiFe3O4",
"formula_anonymous": "AB3C4",
"energy": -60.48724292,
"energy_per_atom": -7.560905365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.97124292,
"band_gap": 0.5972,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9995133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.747000Z",
"spacegroup": 10
},
{
"id": "mp-1228902",
"created_at": "2022-09-04T14:46:22.697289Z",
"structure_string": "Ba6 Pr2 Y1 Cu12 O24\n1.0\n13.867144 4.392068 0.000000\n-13.867144 4.392068 0.000000\n0.000000 1.805445 5.244816\nBa Pr Y Cu O\n6 2 1 12 24\ndirect\n0.135208 0.864792 0.500000 Ba\n0.470388 0.197319 0.833430 Ba\n0.802681 0.529612 0.166570 Ba\n0.197319 0.470388 0.833430 Ba\n0.529612 0.802681 0.166570 Ba\n0.864792 0.135208 0.500000 Ba\n0.667534 0.667534 0.166290 Pr\n0.332466 0.332466 0.833710 Pr\n0.000000 0.000000 0.500000 Y\n0.269168 0.395186 0.334101 Cu\n0.604814 0.730832 0.665899 Cu\n0.937484 0.062516 0.000000 Cu\n0.730832 0.604814 0.665899 Cu\n0.062516 0.937484 0.000000 Cu\n0.395186 0.269168 0.334101 Cu\n0.120103 0.545722 0.333346 Cu\n0.454278 0.879897 0.666654 Cu\n0.787361 0.212639 0.000000 Cu\n0.879897 0.454278 0.666654 Cu\n0.212639 0.787361 0.000000 Cu\n0.545722 0.120103 0.333346 Cu\n0.443328 0.556672 0.500000 O\n0.782234 0.890996 0.825839 O\n0.109004 0.217766 0.174161 O\n0.890996 0.782234 0.825839 O\n0.217766 0.109004 0.174161 O\n0.556672 0.443328 0.500000 O\n0.890358 0.785026 0.336698 O\n0.214974 0.109642 0.663302 O\n0.555209 0.444791 0.000000 O\n0.109642 0.214974 0.663302 O\n0.444791 0.555209 0.000000 O\n0.785026 0.890358 0.336698 O\n0.186798 0.479431 0.333738 O\n0.520569 0.813202 0.666262 O\n0.853903 0.146097 0.000000 O\n0.813202 0.520569 0.666262 O\n0.146097 0.853903 0.000000 O\n0.479431 0.186798 0.333738 O\n0.052045 0.613685 0.332959 O\n0.386315 0.947955 0.667041 O\n0.719201 0.280799 0.000000 O\n0.947955 0.386315 0.667041 O\n0.280799 0.719201 0.000000 O\n0.613685 0.052045 0.332959 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Pr-Y",
"density": 6.085203813504725,
"density_atomic": 0.07043624258368304,
"volume": 638.8756462489739,
"volume_molar": 8.549775710771748,
"formula_full": "Ba6 Pr2 Y1 Cu12 O24",
"formula_reduced": "Ba6Pr2Y(CuO2)12",
"formula_anonymous": "AB2C6D12E24",
"energy": -286.34734104,
"energy_per_atom": -6.363274245333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.85934104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.686000Z",
"spacegroup": 12
}
]
}