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=nelements&page=121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=119",
"results": [
{
"id": "mp-20119",
"created_at": "2022-09-04T14:44:50.078377Z",
"structure_string": "Pt2 O4\n1.0\n4.483783 0.000000 0.000000\n0.000000 4.483783 0.000000\n0.000000 0.000000 4.483783\nPt O\n2 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.750000 0.250000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.750000 0.250000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pt",
"O"
],
"chemical_system": "O-Pt",
"density": 8.36622568046456,
"density_atomic": 0.06656064047355702,
"volume": 90.14336336477501,
"volume_molar": 9.047600379375039,
"formula_full": "Pt2 O4",
"formula_reduced": "PtO2",
"formula_anonymous": "AB2",
"energy": -32.73171167,
"energy_per_atom": -5.455285278333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.983711670000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2764453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.652000Z",
"spacegroup": 224
},
{
"id": "mp-975",
"created_at": "2022-09-04T14:43:11.342220Z",
"structure_string": "S3 F18\n1.0\n4.249434 7.226026 0.000000\n-4.249434 7.226026 0.000000\n0.000000 0.458685 4.951151\nS F\n3 18\ndirect\n0.668427 0.668427 0.409657 S\n0.331573 0.331573 0.590343 S\n0.000000 0.000000 0.000000 S\n0.255185 0.521011 0.417654 F\n0.932530 0.932530 0.272996 F\n0.067470 0.067470 0.727004 F\n0.804802 0.070551 0.878747 F\n0.929449 0.195198 0.121253 F\n0.195198 0.929449 0.121253 F\n0.070551 0.804802 0.878747 F\n0.478989 0.744815 0.582346 F\n0.744815 0.478989 0.582346 F\n0.254596 0.254596 0.379597 F\n0.745404 0.745404 0.620403 F\n0.408581 0.408581 0.801083 F\n0.591419 0.591419 0.198917 F\n0.407930 0.142174 0.763203 F\n0.857826 0.592070 0.236797 F\n0.592070 0.857826 0.236797 F\n0.142174 0.407930 0.763203 F\n0.521011 0.255185 0.417654 F\n",
"nsites": 21,
"nelements": 2,
"elements": [
"S",
"F"
],
"chemical_system": "F-S",
"density": 2.39288183121497,
"density_atomic": 0.06906412583301186,
"volume": 304.0652400462621,
"volume_molar": 8.719636551341807,
"formula_full": "S3 F18",
"formula_reduced": "SF6",
"formula_anonymous": "AB6",
"energy": -91.00042598,
"energy_per_atom": -4.333353618095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.68442598,
"band_gap": 5.9124,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.500000Z",
"spacegroup": 12
},
{
"id": "mp-1184232",
"created_at": "2022-09-04T14:43:20.407642Z",
"structure_string": "Ga3 As1\n1.0\n4.309860 0.000000 0.000000\n0.000000 4.309860 0.000000\n0.000000 0.000000 4.309860\nGa As\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"As"
],
"chemical_system": "As-Ga",
"density": 5.892729052660709,
"density_atomic": 0.049965530472219404,
"volume": 80.05518929142524,
"volume_molar": 12.052590462035184,
"formula_full": "Ga3 As1",
"formula_reduced": "Ga3As",
"formula_anonymous": "AB3",
"energy": -13.4863688,
"energy_per_atom": -3.3715922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.4863688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.375000Z",
"spacegroup": 221
},
{
"id": "mp-1187735",
"created_at": "2022-09-04T14:44:49.776678Z",
"structure_string": "Y3 Bi1\n1.0\n4.892505 0.000000 0.000000\n0.000000 4.892505 0.000000\n0.000000 0.000000 4.892505\nY Bi\n3 1\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Bi"
],
"chemical_system": "Bi-Y",
"density": 6.745071268845245,
"density_atomic": 0.03415593330284917,
"volume": 117.10996050183567,
"volume_molar": 17.631316663502364,
"formula_full": "Y3 Bi1",
"formula_reduced": "Y3Bi",
"formula_anonymous": "AB3",
"energy": -24.63237473,
"energy_per_atom": -6.1580936825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.63237473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2135764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.753000Z",
"spacegroup": 221
},
{
"id": "mp-1185513",
"created_at": "2022-09-04T14:44:50.030522Z",
"structure_string": "Hf1 Mg149\n1.0\n13.810303 -7.973386 -0.000000\n0.000000 15.946771 0.000000\n0.000000 -0.000000 15.598717\nHf Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Hf\n0.601437 0.000105 -0.000000 Mg\n0.398667 0.000105 -0.000000 Mg\n0.197327 0.198634 -0.000000 Mg\n0.001307 0.198634 0.000000 Mg\n0.599772 0.199544 0.000000 Mg\n0.799736 0.200264 -0.000000 Mg\n0.400529 0.200265 -0.000000 Mg\n0.398667 0.398563 0.000000 Mg\n0.999895 0.398563 0.000000 Mg\n0.599772 0.400227 -0.000000 Mg\n0.800456 0.400227 -0.000000 Mg\n0.200513 0.401025 0.000000 Mg\n0.799736 0.599471 0.000000 Mg\n0.400021 0.599978 -0.000000 Mg\n0.199956 0.599979 0.000000 Mg\n0.999895 0.601333 0.000000 Mg\n0.601437 0.601333 -0.000000 Mg\n0.598975 0.799488 -0.000000 Mg\n0.200513 0.799488 -0.000000 Mg\n0.400021 0.800044 0.000000 Mg\n0.801367 0.802673 0.000000 Mg\n0.001307 0.802673 0.000000 Mg\n0.801367 0.998693 0.000000 Mg\n0.197327 0.998694 0.000000 Mg\n0.066047 0.132094 0.164727 Mg\n0.867907 0.933953 0.164727 Mg\n0.066047 0.933953 0.164727 Mg\n0.265494 0.132747 0.165376 Mg\n0.867253 0.132747 0.165376 Mg\n0.867253 0.734506 0.165376 Mg\n0.666666 0.333333 0.166184 Mg\n0.465924 0.133045 0.166566 Mg\n0.667120 0.133045 0.166566 Mg\n0.465924 0.332880 0.166566 Mg\n0.866955 0.332880 0.166566 Mg\n0.667120 0.534075 0.166566 Mg\n0.866955 0.534076 0.166566 Mg\n0.066646 0.533323 0.166766 Mg\n0.466677 0.533323 0.166766 Mg\n0.466677 0.933355 0.166766 Mg\n0.266697 0.334278 0.166947 Mg\n0.067580 0.334278 0.166947 Mg\n0.665721 0.733302 0.166947 Mg\n0.067580 0.733303 0.166947 Mg\n0.665721 0.932420 0.166947 Mg\n0.266697 0.932420 0.166947 Mg\n0.266953 0.533906 0.167080 Mg\n0.266953 0.733047 0.167080 Mg\n0.466094 0.733047 0.167080 Mg\n0.199672 0.199899 0.332313 Mg\n0.000228 0.199900 0.332313 Mg\n0.000228 0.800328 0.332313 Mg\n0.800101 0.800329 0.332313 Mg\n0.199672 0.999772 0.332313 Mg\n0.800101 0.999772 0.332313 Mg\n0.599952 0.199904 0.332883 Mg\n0.599952 0.400048 0.332883 Mg\n0.800096 0.400048 0.332883 Mg\n0.800107 0.199893 0.333165 Mg\n0.399787 0.199893 0.333165 Mg\n0.800107 0.600214 0.333165 Mg\n0.600060 0.000101 0.333378 Mg\n0.400042 0.000101 0.333378 Mg\n0.999899 0.399940 0.333378 Mg\n0.400042 0.399940 0.333378 Mg\n0.600060 0.599959 0.333378 Mg\n0.999899 0.599959 0.333378 Mg\n0.400065 0.599934 0.333635 Mg\n0.199869 0.599935 0.333635 Mg\n0.400065 0.800131 0.333635 Mg\n0.200211 0.400421 0.333935 Mg\n0.200211 0.799789 0.333935 Mg\n0.599579 0.799789 0.333935 Mg\n-0.000000 -0.000000 0.334354 Mg\n0.866727 0.133273 0.500000 Mg\n0.266546 0.133273 0.500000 Mg\n0.066758 0.133516 0.500000 Mg\n0.467012 0.134098 0.500000 Mg\n0.667085 0.134098 0.500000 Mg\n0.865902 0.332914 0.500000 Mg\n0.467012 0.332915 0.500000 Mg\n0.266630 0.333091 0.500000 Mg\n0.066460 0.333091 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.667085 0.532988 0.500000 Mg\n0.865902 0.532988 0.500000 Mg\n0.065765 0.532883 0.500000 Mg\n0.467117 0.532883 0.500000 Mg\n0.266567 0.533136 0.500000 Mg\n0.066460 0.733370 0.500000 Mg\n0.666910 0.733370 0.500000 Mg\n0.466864 0.733433 0.500000 Mg\n0.266567 0.733433 0.500000 Mg\n0.866727 0.733454 0.500000 Mg\n0.066758 0.933242 0.500000 Mg\n0.866484 0.933242 0.500000 Mg\n0.266630 0.933540 0.500000 Mg\n0.666910 0.933540 0.500000 Mg\n0.467117 0.934234 0.500000 Mg\n-0.000000 -0.000000 0.665646 Mg\n0.200211 0.400421 0.666066 Mg\n0.200211 0.799789 0.666066 Mg\n0.599579 0.799789 0.666066 Mg\n0.400065 0.599934 0.666365 Mg\n0.199869 0.599935 0.666365 Mg\n0.400065 0.800131 0.666365 Mg\n0.600060 0.000101 0.666622 Mg\n0.400042 0.000101 0.666622 Mg\n0.999899 0.399940 0.666622 Mg\n0.400042 0.399940 0.666622 Mg\n0.600060 0.599959 0.666622 Mg\n0.999899 0.599959 0.666622 Mg\n0.800107 0.199893 0.666835 Mg\n0.399787 0.199893 0.666835 Mg\n0.800107 0.600214 0.666835 Mg\n0.599952 0.199904 0.667117 Mg\n0.599952 0.400048 0.667117 Mg\n0.800096 0.400048 0.667117 Mg\n0.199672 0.199899 0.667686 Mg\n0.000228 0.199900 0.667686 Mg\n0.000228 0.800328 0.667686 Mg\n0.800101 0.800329 0.667686 Mg\n0.199672 0.999772 0.667686 Mg\n0.800101 0.999772 0.667686 Mg\n0.266953 0.533906 0.832920 Mg\n0.266953 0.733047 0.832920 Mg\n0.466094 0.733047 0.832920 Mg\n0.266697 0.334278 0.833053 Mg\n0.067580 0.334278 0.833053 Mg\n0.665721 0.733302 0.833053 Mg\n0.067580 0.733303 0.833053 Mg\n0.665721 0.932420 0.833053 Mg\n0.266697 0.932420 0.833053 Mg\n0.066646 0.533323 0.833235 Mg\n0.466677 0.533323 0.833235 Mg\n0.466677 0.933355 0.833235 Mg\n0.465924 0.133045 0.833435 Mg\n0.667120 0.133045 0.833435 Mg\n0.465924 0.332880 0.833435 Mg\n0.866955 0.332880 0.833435 Mg\n0.667120 0.534075 0.833435 Mg\n0.866955 0.534076 0.833435 Mg\n0.666666 0.333333 0.833816 Mg\n0.265494 0.132747 0.834624 Mg\n0.867253 0.132747 0.834624 Mg\n0.867253 0.734506 0.834624 Mg\n0.066047 0.132094 0.835273 Mg\n0.867907 0.933953 0.835273 Mg\n0.066047 0.933953 0.835273 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg",
"density": 1.8367938706966997,
"density_atomic": 0.043664291258653204,
"volume": 3435.301379597536,
"volume_molar": 13.791912307305703,
"formula_full": "Hf1 Mg149",
"formula_reduced": "HfMg149",
"formula_anonymous": "AB149",
"energy": -251.32008135,
"energy_per_atom": -1.675467209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.32008135,
"band_gap": 0.0480999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.5448218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.238000Z",
"spacegroup": 187
},
{
"id": "mp-540625",
"created_at": "2022-09-04T14:44:04.487294Z",
"structure_string": "Ge16 Se32\n1.0\n17.250894 0.000000 0.000000\n0.000000 7.200198 0.000000\n0.000000 0.192093 12.897277\nGe Se\n16 32\ndirect\n0.845728 0.339724 0.776125 Ge\n0.345728 0.660276 0.723875 Ge\n0.154272 0.660276 0.223875 Ge\n0.654272 0.339724 0.276125 Ge\n0.849879 0.165417 0.224574 Ge\n0.349879 0.834583 0.275426 Ge\n0.150121 0.834583 0.775426 Ge\n0.650121 0.165417 0.724574 Ge\n0.999750 0.837915 0.294033 Ge\n0.499750 0.162085 0.205967 Ge\n0.000250 0.162085 0.705967 Ge\n0.500250 0.837915 0.794033 Ge\n0.689976 0.667816 0.724880 Ge\n0.189976 0.332184 0.775120 Ge\n0.310024 0.332184 0.275120 Ge\n0.810024 0.667816 0.224880 Ge\n0.820547 0.667044 0.788507 Se\n0.320547 0.332956 0.711493 Se\n0.179453 0.332956 0.211493 Se\n0.679453 0.667044 0.288507 Se\n0.962165 0.276427 0.872583 Se\n0.462165 0.723573 0.627417 Se\n0.037835 0.723573 0.127417 Se\n0.537835 0.276427 0.372583 Se\n0.884954 0.230957 0.608719 Se\n0.384954 0.769043 0.891281 Se\n0.115046 0.769043 0.391281 Se\n0.615046 0.230957 0.108719 Se\n0.744848 0.159470 0.859470 Se\n0.244848 0.840530 0.640530 Se\n0.255152 0.840530 0.140530 Se\n0.755152 0.159470 0.359470 Se\n0.670439 0.417964 0.605556 Se\n0.170439 0.582036 0.894444 Se\n0.329561 0.582036 0.394444 Se\n0.829561 0.417964 0.105556 Se\n0.661763 0.914864 0.604463 Se\n0.161763 0.085136 0.895537 Se\n0.338237 0.085136 0.395537 Se\n0.838237 0.914864 0.104463 Se\n0.606511 0.669124 0.872386 Se\n0.106511 0.330876 0.627614 Se\n0.393489 0.330876 0.127614 Se\n0.893489 0.669124 0.372386 Se\n0.524076 0.166212 0.803368 Se\n0.024076 0.833788 0.696632 Se\n0.475924 0.833788 0.196632 Se\n0.975924 0.166212 0.303368 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ge",
"Se"
],
"chemical_system": "Ge-Se",
"density": 3.823833469151689,
"density_atomic": 0.029963128992871867,
"volume": 1601.9688735251598,
"volume_molar": 20.098504269806558,
"formula_full": "Ge16 Se32",
"formula_reduced": "GeSe2",
"formula_anonymous": "AB2",
"energy": -212.02101609,
"energy_per_atom": -4.4171045018749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.91701609,
"band_gap": 1.3851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.240000Z",
"spacegroup": 14
},
{
"id": "mp-676620",
"created_at": "2022-09-04T14:44:49.904088Z",
"structure_string": "Li27 As10\n1.0\n10.830493 3.720585 0.000000\n-10.830493 3.720585 0.000000\n0.000000 2.403706 7.048506\nLi As\n27 10\ndirect\n0.816891 0.414582 0.652930 Li\n0.199216 0.800784 0.500000 Li\n0.414582 0.816891 0.652930 Li\n0.800784 0.199216 0.500000 Li\n0.343234 0.930274 0.112740 Li\n0.585418 0.183109 0.347070 Li\n0.029955 0.211178 0.616779 Li\n0.930274 0.343234 0.112740 Li\n0.648276 0.648276 0.615987 Li\n0.183109 0.585418 0.347070 Li\n0.398499 0.601501 0.500000 Li\n0.211178 0.029955 0.616779 Li\n0.069726 0.656766 0.887260 Li\n0.510084 0.722336 0.116310 Li\n0.788822 0.970045 0.383221 Li\n0.112963 0.112963 0.150065 Li\n0.900181 0.099819 0.000000 Li\n0.656766 0.069726 0.887260 Li\n0.351724 0.351724 0.384013 Li\n0.601501 0.398499 0.500000 Li\n0.722336 0.510084 0.116310 Li\n0.277664 0.489916 0.883690 Li\n0.970045 0.788822 0.383221 Li\n0.500000 0.500000 0.000000 Li\n0.099819 0.900181 0.000000 Li\n0.887037 0.887037 0.849935 Li\n0.489916 0.277664 0.883690 Li\n0.440319 0.047886 0.732554 As\n0.047886 0.440319 0.732554 As\n0.654281 0.855747 0.752619 As\n0.559681 0.952114 0.267446 As\n0.264812 0.264812 0.762966 As\n0.144253 0.345719 0.247381 As\n0.855747 0.654281 0.752619 As\n0.735188 0.735188 0.237034 As\n0.345719 0.144253 0.247381 As\n0.952114 0.559681 0.267446 As\n",
"nsites": 37,
"nelements": 2,
"elements": [
"Li",
"As"
],
"chemical_system": "As-Li",
"density": 2.7379618308005393,
"density_atomic": 0.06513511703349041,
"volume": 568.0499503973529,
"volume_molar": 9.245612864875344,
"formula_full": "Li27 As10",
"formula_reduced": "Li27As10",
"formula_anonymous": "A10B27",
"energy": -123.10921765,
"energy_per_atom": -3.327276152702703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.10921765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0313551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.778000Z",
"spacegroup": 12
},
{
"id": "mp-1044867",
"created_at": "2022-09-04T14:44:49.907572Z",
"structure_string": "Bi12 O24\n1.0\n3.481482 6.301883 0.000000\n-3.481482 6.301883 0.000000\n0.000000 0.675231 15.236387\nBi O\n12 24\ndirect\n0.338772 0.841991 0.211798 Bi\n0.347730 0.347730 0.167619 Bi\n0.008603 0.495804 0.473286 Bi\n0.841991 0.338772 0.211798 Bi\n0.022577 0.022577 0.452774 Bi\n0.824115 0.824115 0.649111 Bi\n0.838727 0.838727 0.234774 Bi\n0.658335 0.153481 0.835180 Bi\n0.495804 0.008603 0.473286 Bi\n0.658789 0.658789 0.830694 Bi\n0.153481 0.658335 0.835180 Bi\n0.151275 0.151275 0.961718 Bi\n0.726235 0.170134 0.144761 O\n0.496054 0.496054 0.261741 O\n0.670870 0.670870 0.151006 O\n0.170134 0.726235 0.144761 O\n0.365002 0.858669 0.406522 O\n0.460956 0.035462 0.253064 O\n0.165529 0.165529 0.541251 O\n0.023351 0.023351 0.288364 O\n0.148931 0.148931 0.125218 O\n0.330942 0.330942 0.414216 O\n0.858669 0.365002 0.406522 O\n0.035462 0.460956 0.253064 O\n0.957081 0.550496 0.745163 O\n0.101357 0.661360 0.560462 O\n0.694028 0.694028 0.558890 O\n0.797893 0.797893 0.905795 O\n0.815633 0.815633 0.395487 O\n0.952575 0.952575 0.735752 O\n0.550496 0.957081 0.745163 O\n0.661360 0.101357 0.560462 O\n0.831712 0.336217 0.897070 O\n0.312370 0.312370 0.910687 O\n0.506683 0.506683 0.771083 O\n0.336217 0.831712 0.897070 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 7.182298010437748,
"density_atomic": 0.05384631903592259,
"volume": 668.5693775276126,
"volume_molar": 11.183941386935732,
"formula_full": "Bi12 O24",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -212.31778586,
"energy_per_atom": -5.897716273888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.82978586,
"band_gap": 0.3186,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.458000Z",
"spacegroup": 8
},
{
"id": "mp-982016",
"created_at": "2022-09-04T14:44:50.066801Z",
"structure_string": "Tm6 Ga2\n1.0\n3.338105 -5.781767 0.000000\n3.338105 5.781767 0.000000\n0.000000 0.000000 5.223806\nTm Ga\n6 2\ndirect\n0.173522 0.347044 0.250000 Tm\n0.652956 0.826478 0.250000 Tm\n0.173522 0.826478 0.250000 Tm\n0.826478 0.652956 0.750000 Tm\n0.347044 0.173522 0.750000 Tm\n0.826478 0.173522 0.750000 Tm\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tm",
"Ga"
],
"chemical_system": "Ga-Tm",
"density": 9.495549396175473,
"density_atomic": 0.039674583124474874,
"volume": 201.64042996748907,
"volume_molar": 15.178838152139267,
"formula_full": "Tm6 Ga2",
"formula_reduced": "Tm3Ga",
"formula_anonymous": "AB3",
"energy": -34.82062379,
"energy_per_atom": -4.35257797375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.82062379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0449824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.647000Z",
"spacegroup": 194
},
{
"id": "mp-1105170",
"created_at": "2022-09-04T14:43:20.452273Z",
"structure_string": "Sn6 Br12\n1.0\n6.313418 -10.935160 0.000000\n6.313418 10.935160 0.000000\n0.000000 0.000000 4.383655\nSn Br\n6 12\ndirect\n0.584597 0.693169 0.750000 Sn\n0.108572 0.415403 0.750000 Sn\n0.306831 0.891428 0.750000 Sn\n0.415403 0.306831 0.250000 Sn\n0.891428 0.584597 0.250000 Sn\n0.693169 0.108572 0.250000 Sn\n0.754296 0.764547 0.250000 Br\n0.010251 0.245704 0.250000 Br\n0.235453 0.989749 0.250000 Br\n0.245704 0.235453 0.750000 Br\n0.989749 0.754296 0.750000 Br\n0.764547 0.010251 0.750000 Br\n0.614869 0.482695 0.750000 Br\n0.867826 0.385131 0.750000 Br\n0.517305 0.132174 0.750000 Br\n0.385131 0.517305 0.250000 Br\n0.132174 0.614869 0.250000 Br\n0.482695 0.867826 0.250000 Br\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Sn",
"Br"
],
"chemical_system": "Br-Sn",
"density": 4.584559007304661,
"density_atomic": 0.029738321768132295,
"volume": 605.2796166624598,
"volume_molar": 20.250439170556522,
"formula_full": "Sn6 Br12",
"formula_reduced": "SnBr2",
"formula_anonymous": "AB2",
"energy": -63.98908116,
"energy_per_atom": -3.554948953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.58108116,
"band_gap": 2.4179000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.819000Z",
"spacegroup": 176
},
{
"id": "mp-11369",
"created_at": "2022-09-04T14:43:12.446039Z",
"structure_string": "Er1 Hg2\n1.0\n2.471055 -4.279993 0.000000\n2.471055 4.279993 0.000000\n0.000000 0.000000 3.415821\nEr Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Er",
"Hg"
],
"chemical_system": "Er-Hg",
"density": 13.06418716592524,
"density_atomic": 0.04152127531118139,
"volume": 72.25211599394494,
"volume_molar": 14.50374709077946,
"formula_full": "Er1 Hg2",
"formula_reduced": "ErHg2",
"formula_anonymous": "AB2",
"energy": -6.24433805,
"energy_per_atom": -2.0814460166666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.24433805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0975969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.854000Z",
"spacegroup": 191
},
{
"id": "mp-1245224",
"created_at": "2022-09-04T14:44:50.497822Z",
"structure_string": "Li68 O34\n1.0\n10.116656 -0.104894 -0.138975\n-0.119323 9.699508 -0.544451\n-0.133329 -0.555839 10.042772\nLi O\n68 34\ndirect\n0.903765 0.720309 0.885443 Li\n0.168595 0.397484 0.013277 Li\n0.802899 0.319026 0.436088 Li\n0.176765 0.520089 0.809571 Li\n0.762024 0.708034 0.087556 Li\n0.978094 0.926497 0.960406 Li\n0.115875 0.250797 0.630955 Li\n0.452683 0.829247 0.900161 Li\n0.229141 0.638387 0.626540 Li\n0.847405 0.479264 0.190842 Li\n0.679269 0.308499 0.924486 Li\n0.811359 0.075087 0.916392 Li\n0.460909 0.555923 0.913675 Li\n0.252603 0.139099 0.407859 Li\n0.248765 0.383368 0.519969 Li\n0.798877 0.561496 0.422164 Li\n0.561029 0.671572 0.348325 Li\n0.446045 0.049073 0.005669 Li\n0.318607 0.568400 0.171950 Li\n0.765226 0.079864 0.438132 Li\n0.216759 0.024098 0.990683 Li\n0.234812 0.711533 0.964898 Li\n0.408708 0.372030 0.683484 Li\n0.615167 0.514095 0.156219 Li\n0.206176 0.999167 0.584569 Li\n0.420534 0.989247 0.676158 Li\n0.674793 0.561968 0.888761 Li\n0.243526 0.152445 0.803061 Li\n0.898592 0.748854 0.273089 Li\n0.550059 0.060331 0.290953 Li\n0.473986 0.777772 0.122057 Li\n0.564696 0.910313 0.485294 Li\n0.082838 0.468553 0.256187 Li\n0.668960 0.860453 0.904929 Li\n0.035767 0.624058 0.040298 Li\n0.990752 0.599500 0.698310 Li\n0.102742 0.779919 0.459101 Li\n0.954790 0.091105 0.721322 Li\n0.047884 0.171164 0.932054 Li\n0.909721 0.431346 0.892232 Li\n0.773397 0.677161 0.662011 Li\n0.666700 0.927447 0.701114 Li\n0.690377 0.417113 0.713839 Li\n0.776274 0.172651 0.659248 Li\n0.549056 0.164541 0.759062 Li\n0.594769 0.396426 0.357591 Li\n0.881196 0.289812 0.032815 Li\n0.805136 0.224682 0.212323 Li\n0.202528 0.853993 0.781431 Li\n0.355181 0.966558 0.205925 Li\n0.984321 0.843050 0.717495 Li\n0.993146 0.023041 0.426072 Li\n0.325365 0.275370 0.202615 Li\n0.443299 0.723154 0.612172 Li\n0.683684 0.839503 0.280839 Li\n0.315908 0.825452 0.403673 Li\n0.805375 0.815044 0.490063 Li\n0.904809 0.965006 0.181812 Li\n0.087847 0.216345 0.172892 Li\n0.029075 0.299383 0.423221 Li\n0.027318 0.543413 0.474359 Li\n0.332552 0.535725 0.389231 Li\n0.592837 0.233639 0.504285 Li\n0.383204 0.342783 0.954883 Li\n0.918997 0.369280 0.654965 Li\n0.581531 0.248875 0.173307 Li\n0.132737 0.816098 0.229242 Li\n0.560350 0.553410 0.561250 Li\n0.938297 0.112045 0.078403 O\n0.624679 0.749034 0.562031 O\n0.922319 0.424087 0.351255 O\n0.296785 0.189149 0.627584 O\n0.735720 0.647641 0.258670 O\n0.187554 0.649673 0.316174 O\n0.540542 0.379555 0.829062 O\n0.624123 0.076946 0.592898 O\n0.293473 0.528312 0.974574 O\n0.095398 0.445699 0.630363 O\n0.715435 0.351894 0.098774 O\n0.437069 0.131688 0.176224 O\n0.673978 0.202676 0.335675 O\n0.827476 0.892455 0.818212 O\n0.323300 0.873177 0.028825 O\n0.839950 0.927100 0.349872 O\n0.467344 0.499411 0.264835 O\n0.232161 0.221188 0.989198 O\n0.825698 0.551455 0.790715 O\n0.298785 0.835807 0.617059 O\n0.847733 0.240880 0.830224 O\n0.102317 0.017086 0.799436 O\n0.190015 0.300979 0.332754 O\n0.682772 0.420203 0.534065 O\n0.495447 0.864164 0.307206 O\n0.378872 0.530123 0.581978 O\n0.935405 0.180930 0.550364 O\n0.002547 0.441072 0.061521 O\n0.166712 0.956169 0.385485 O\n0.945330 0.785877 0.090927 O\n0.589452 0.707476 0.980232 O\n0.945510 0.710896 0.551275 O\n0.097561 0.702848 0.832067 O\n0.532485 0.990538 0.843386 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Li",
"O"
],
"chemical_system": "Li-O",
"density": 1.7178391162021354,
"density_atomic": 0.10386128793542095,
"volume": 982.0790982624993,
"volume_molar": 5.798253497245727,
"formula_full": "Li68 O34",
"formula_reduced": "Li2O",
"formula_anonymous": "AB2",
"energy": -493.05246239,
"energy_per_atom": -4.833847670490196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.69446239,
"band_gap": 2.736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.434000Z",
"spacegroup": 1
}
]
}