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=updated_at&page=12120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=12118",
"results": [
{
"id": "mp-1210604",
"created_at": "2022-09-04T14:48:28.875347Z",
"structure_string": "Na3 Eu1 V2 O8\n1.0\n2.994124 -5.185975 0.000000\n2.994124 5.185975 0.000000\n0.000000 0.000000 7.327134\nNa Eu V O\n3 1 2 8\ndirect\n0.333333 0.666667 0.693677 Na\n0.666667 0.333333 0.306323 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.221400 V\n0.666667 0.333333 0.778600 V\n0.333333 0.666667 0.991610 O\n0.666667 0.333333 0.008390 O\n0.173976 0.826024 0.305360 O\n0.826024 0.173976 0.694640 O\n0.173976 0.347951 0.305360 O\n0.826024 0.652049 0.694640 O\n0.652049 0.826024 0.305360 O\n0.347951 0.173976 0.694640 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Na",
"Eu",
"V",
"O"
],
"chemical_system": "Eu-Na-O-V",
"density": 3.289877750457627,
"density_atomic": 0.06152671167936722,
"volume": 227.5434460557211,
"volume_molar": 9.78784757973585,
"formula_full": "Na3 Eu1 V2 O8",
"formula_reduced": "Na3EuV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -106.30173222,
"energy_per_atom": -7.592980872857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.40573222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9606423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.698000Z",
"spacegroup": 164
},
{
"id": "mp-752502",
"created_at": "2022-09-04T14:48:29.710259Z",
"structure_string": "Li14 Cr6 Si4 O24\n1.0\n4.280425 2.471294 0.000126\n-2.853833 3.294946 -9.683010\n-4.280285 7.413641 -0.000133\nLi Cr Si O\n14 6 4 24\ndirect\n0.374991 0.250001 0.208331 Li\n0.875003 0.249999 0.708331 Li\n0.243345 0.494422 0.586117 Li\n0.743357 0.494286 0.086243 Li\n0.006654 0.005576 0.330549 Li\n0.506642 0.005717 0.830535 Li\n0.998073 0.005658 0.666613 Li\n0.498173 0.005520 0.166759 Li\n0.251933 0.494391 0.249890 Li\n0.751939 0.494424 0.750011 Li\n0.251912 0.494347 0.922279 Li\n0.751810 0.494483 0.422287 Li\n0.498040 0.005583 0.494436 Li\n0.998051 0.005617 0.994282 Li\n0.125006 0.749990 0.955895 Cr\n0.625002 0.750005 0.460704 Cr\n0.624999 0.750014 0.125661 Cr\n0.124997 0.750002 0.289075 Cr\n0.625003 0.749999 0.794014 Cr\n0.125001 0.750004 0.624637 Cr\n0.874999 0.249987 0.375024 Si\n0.375008 0.249998 0.875015 Si\n0.375038 0.249986 0.541680 Si\n0.874980 0.250014 0.041665 Si\n0.309952 0.869323 0.397946 O\n0.813086 0.870142 0.899452 O\n0.436926 0.629870 0.019576 O\n0.940041 0.630677 0.517269 O\n0.231729 0.146911 0.759857 O\n0.731664 0.146819 0.259963 O\n0.018275 0.353088 0.156751 O\n0.518339 0.353178 0.656767 O\n0.079177 0.353195 0.469782 O\n0.579122 0.353082 0.969871 O\n0.170846 0.146926 0.446821 O\n0.670848 0.146891 0.946850 O\n0.170836 0.146796 0.073006 O\n0.670890 0.146911 0.572979 O\n0.579169 0.353098 0.343737 O\n0.079168 0.353064 0.843744 O\n0.938208 0.632367 0.181955 O\n0.438274 0.632348 0.685772 O\n0.311783 0.867633 0.064303 O\n0.811735 0.867657 0.568091 O\n0.440547 0.632739 0.350975 O\n0.937372 0.631938 0.849417 O\n0.312612 0.868062 0.731364 O\n0.809448 0.867259 0.233723 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.669978180895755,
"density_atomic": 0.1171595306831011,
"volume": 409.69778318618205,
"volume_molar": 5.140120248764895,
"formula_full": "Li14 Cr6 Si4 O24",
"formula_reduced": "Li7Cr3(SiO6)2",
"formula_anonymous": "A2B3C7D12",
"energy": -348.72397928,
"energy_per_atom": -7.265082901666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.24197928,
"band_gap": 3.127,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.746000Z",
"spacegroup": 12
},
{
"id": "mp-782105",
"created_at": "2022-09-04T14:48:30.350846Z",
"structure_string": "Na12 Sb4 H120 S12 N40\n1.0\n6.160995 0.000000 0.000000\n0.000000 10.000472 0.000000\n0.000000 0.798667 34.039405\nNa Sb H S N\n12 4 120 12 40\ndirect\n0.498962 0.060445 0.412121 Na\n0.001038 0.060445 0.912121 Na\n0.550160 0.409728 0.322667 Na\n0.949840 0.409728 0.822667 Na\n0.479918 0.454638 0.446881 Na\n0.020082 0.454638 0.946881 Na\n0.979918 0.545362 0.053119 Na\n0.520082 0.545362 0.553119 Na\n0.050160 0.590272 0.177333 Na\n0.449840 0.590272 0.677333 Na\n0.998962 0.939555 0.087879 Na\n0.501038 0.939555 0.587879 Na\n0.965300 0.312587 0.398026 Sb\n0.534700 0.312587 0.898026 Sb\n0.465300 0.687413 0.101974 Sb\n0.034700 0.687413 0.601974 Sb\n0.738283 0.040514 0.012861 H\n0.125213 0.017737 0.357267 H\n0.789246 0.031817 0.239461 H\n0.761717 0.040514 0.512861 H\n0.835565 0.059546 0.161680 H\n0.374787 0.017737 0.857267 H\n0.327699 0.066898 0.103076 H\n0.710754 0.031817 0.739461 H\n0.664435 0.059546 0.661680 H\n0.294675 0.087395 0.183951 H\n0.113621 0.091086 0.467408 H\n0.362397 0.122558 0.058126 H\n0.172301 0.066898 0.603076 H\n0.690402 0.134070 0.127714 H\n0.356598 0.105787 0.486743 H\n0.205325 0.087395 0.683951 H\n0.386379 0.091086 0.967408 H\n0.137603 0.122558 0.558126 H\n0.619370 0.152893 0.229032 H\n0.809598 0.134070 0.627714 H\n0.143402 0.105787 0.986743 H\n0.791653 0.165448 0.265879 H\n0.111224 0.177906 0.206070 H\n0.396865 0.170243 0.309146 H\n0.880630 0.152893 0.729032 H\n0.708347 0.165448 0.765879 H\n0.272649 0.224544 0.091650 H\n0.388776 0.177906 0.706070 H\n0.292408 0.216713 0.266372 H\n0.103135 0.170243 0.809146 H\n0.146753 0.227240 0.307232 H\n0.294496 0.250772 0.177310 H\n0.227351 0.224544 0.591650 H\n0.858101 0.253476 0.072503 H\n0.207592 0.216713 0.766372 H\n0.353247 0.227240 0.807232 H\n0.205504 0.250772 0.677310 H\n0.641899 0.253476 0.572503 H\n0.735059 0.307647 0.032416 H\n0.201544 0.326838 0.023861 H\n0.783929 0.314936 0.188188 H\n0.764941 0.307647 0.532416 H\n0.645311 0.354523 0.075792 H\n0.298456 0.326838 0.523861 H\n0.899575 0.365083 0.146924 H\n0.716071 0.314936 0.688188 H\n0.111659 0.344147 0.489766 H\n0.854689 0.354523 0.575792 H\n0.600425 0.365083 0.646924 H\n0.651487 0.414546 0.156817 H\n0.388341 0.344147 0.989766 H\n0.851858 0.422654 0.248908 H\n0.331511 0.468108 0.018666 H\n0.342833 0.429267 0.232334 H\n0.848513 0.414546 0.656817 H\n0.974823 0.450402 0.290503 H\n0.648142 0.422654 0.748908 H\n0.168489 0.468108 0.518666 H\n0.157167 0.429267 0.732334 H\n0.525177 0.450402 0.790503 H\n0.474823 0.549598 0.209497 H\n0.842833 0.570733 0.267666 H\n0.831511 0.531892 0.481334 H\n0.351858 0.577346 0.251092 H\n0.025177 0.549598 0.709497 H\n0.151487 0.585454 0.343183 H\n0.657167 0.570733 0.767666 H\n0.668489 0.531892 0.981334 H\n0.148142 0.577346 0.751092 H\n0.611659 0.655853 0.010234 H\n0.348513 0.585454 0.843183 H\n0.399575 0.634917 0.353076 H\n0.145311 0.645477 0.424208 H\n0.888341 0.655853 0.510234 H\n0.283929 0.685064 0.311812 H\n0.100425 0.634917 0.853076 H\n0.701544 0.673162 0.476139 H\n0.354689 0.645477 0.924208 H\n0.235059 0.692353 0.467584 H\n0.216071 0.685064 0.811812 H\n0.798456 0.673162 0.976139 H\n0.264941 0.692353 0.967584 H\n0.358101 0.746524 0.427497 H\n0.794496 0.749228 0.322690 H\n0.646753 0.772760 0.192768 H\n0.792408 0.783287 0.233628 H\n0.141899 0.746524 0.927497 H\n0.772649 0.775456 0.408350 H\n0.705504 0.749228 0.822690 H\n0.853247 0.772760 0.692768 H\n0.896865 0.829757 0.190854 H\n0.707592 0.783287 0.733628 H\n0.611224 0.822094 0.293930 H\n0.727351 0.775456 0.908350 H\n0.291653 0.834552 0.234121 H\n0.119370 0.847107 0.270968 H\n0.603135 0.829757 0.690854 H\n0.888776 0.822094 0.793930 H\n0.208347 0.834552 0.734121 H\n0.856598 0.894213 0.013257 H\n0.190402 0.865930 0.372286 H\n0.380630 0.847107 0.770968 H\n0.862397 0.877442 0.441874 H\n0.613621 0.908914 0.032592 H\n0.794675 0.912605 0.316049 H\n0.643402 0.894213 0.513257 H\n0.309598 0.865930 0.872286 H\n0.827699 0.933102 0.396924 H\n0.637603 0.877442 0.941874 H\n0.886379 0.908914 0.532592 H\n0.705325 0.912605 0.816049 H\n0.335565 0.940454 0.338320 H\n0.289246 0.968183 0.260539 H\n0.672301 0.933102 0.896924 H\n0.625213 0.982263 0.142733 H\n0.164435 0.940454 0.838320 H\n0.238283 0.959486 0.487139 H\n0.210754 0.968183 0.760539 H\n0.874787 0.982263 0.642733 H\n0.261717 0.959486 0.987139 H\n0.791565 0.170859 0.349455 S\n0.708435 0.170859 0.849455 S\n0.773112 0.240556 0.457785 S\n0.726888 0.240556 0.957785 S\n0.295187 0.469562 0.114174 S\n0.204813 0.469562 0.614174 S\n0.795187 0.530438 0.385826 S\n0.704813 0.530438 0.885826 S\n0.273112 0.759444 0.042215 S\n0.226888 0.759444 0.542215 S\n0.291565 0.829141 0.150545 S\n0.208435 0.829141 0.650545 S\n0.755174 0.043495 0.135892 N\n0.262253 0.044610 0.470200 N\n0.744826 0.043495 0.635892 N\n0.237747 0.044610 0.970200 N\n0.260714 0.128515 0.081715 N\n0.776827 0.133839 0.237478 N\n0.239286 0.128515 0.581715 N\n0.272312 0.175935 0.198082 N\n0.723173 0.133839 0.737478 N\n0.227688 0.175935 0.698082 N\n0.299490 0.240354 0.295517 N\n0.200510 0.240354 0.795517 N\n0.783445 0.335257 0.059935 N\n0.716555 0.335257 0.559935 N\n0.261255 0.392732 0.003128 N\n0.801016 0.395511 0.169269 N\n0.238745 0.392732 0.503128 N\n0.698984 0.395511 0.669269 N\n0.836387 0.470947 0.274908 N\n0.663613 0.470947 0.774908 N\n0.336387 0.529053 0.225092 N\n0.163613 0.529053 0.725092 N\n0.301016 0.604489 0.330731 N\n0.761255 0.607268 0.496872 N\n0.198984 0.604489 0.830731 N\n0.738745 0.607268 0.996872 N\n0.283445 0.664743 0.440065 N\n0.216555 0.664743 0.940065 N\n0.799490 0.759646 0.204483 N\n0.700510 0.759646 0.704483 N\n0.772312 0.824065 0.301918 N\n0.276827 0.866161 0.262522 N\n0.727688 0.824065 0.801918 N\n0.760714 0.871485 0.418285 N\n0.223173 0.866161 0.762522 N\n0.739286 0.871485 0.918285 N\n0.762253 0.955390 0.029800 N\n0.255174 0.956505 0.364108 N\n0.737747 0.955390 0.529800 N\n0.244826 0.956505 0.864108 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Na",
"Sb",
"H",
"S",
"N"
],
"chemical_system": "H-N-Na-S-Sb",
"density": 1.4480715610920765,
"density_atomic": 0.08964055455125781,
"volume": 2097.2650263168416,
"volume_molar": 6.718098510375066,
"formula_full": "Na12 Sb4 H120 S12 N40",
"formula_reduced": "Na3SbH30S3N10",
"formula_anonymous": "AB3C3D10E30",
"energy": -920.25522889,
"energy_per_atom": -4.89497462175532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -899.77922889,
"band_gap": 2.5157,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.750000Z",
"spacegroup": 14
},
{
"id": "mp-5984",
"created_at": "2022-09-04T14:48:27.386588Z",
"structure_string": "Y2 B8 Rh8\n1.0\n5.347098 0.000000 0.000000\n0.000000 5.347098 0.000000\n0.000000 0.000000 7.470892\nY B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.168808 0.500000 0.649778 B\n0.500000 0.831192 0.350222 B\n0.831192 0.500000 0.649778 B\n0.500000 0.168808 0.350222 B\n0.000000 0.331192 0.149778 B\n0.000000 0.668808 0.149778 B\n0.331192 0.000000 0.850222 B\n0.668808 0.000000 0.850222 B\n0.748635 0.500000 0.355117 Rh\n0.500000 0.251365 0.644883 Rh\n0.000000 0.248635 0.855117 Rh\n0.000000 0.751365 0.855117 Rh\n0.248635 0.000000 0.144883 Rh\n0.751365 0.000000 0.144883 Rh\n0.500000 0.748635 0.644883 Rh\n0.251365 0.500000 0.355117 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"B",
"Rh"
],
"chemical_system": "B-Rh-Y",
"density": 8.454483259902709,
"density_atomic": 0.08426820813841934,
"volume": 213.60368753104515,
"volume_molar": 7.146397073150061,
"formula_full": "Y2 B8 Rh8",
"formula_reduced": "Y(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -135.64692549,
"energy_per_atom": -7.5359403050000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.64692549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.756000Z",
"spacegroup": 137
},
{
"id": "mp-1228900",
"created_at": "2022-09-04T14:48:29.296226Z",
"structure_string": "Al3 Ge3 Mo3\n1.0\n2.424777 -4.199837 0.000000\n2.424777 4.199837 0.000000\n0.000000 0.000000 6.731531\nAl Ge Mo\n3 3 3\ndirect\n0.663586 0.831793 0.000000 Al\n0.168207 0.831793 0.666667 Al\n0.168207 0.336414 0.333333 Al\n0.004248 0.502124 0.000000 Ge\n0.497876 0.502124 0.666667 Ge\n0.497876 0.995752 0.333333 Ge\n0.335869 0.167935 0.000000 Mo\n0.832065 0.167935 0.666667 Mo\n0.832065 0.664131 0.333333 Mo\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Al",
"Ge",
"Mo"
],
"chemical_system": "Al-Ge-Mo",
"density": 7.105681099592924,
"density_atomic": 0.06564390743478425,
"volume": 137.10335584366757,
"volume_molar": 9.173952306210385,
"formula_full": "Al3 Ge3 Mo3",
"formula_reduced": "AlGeMo",
"formula_anonymous": "ABC",
"energy": -60.12979529,
"energy_per_atom": -6.6810883655555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.12979529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0912276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.796000Z",
"spacegroup": 153
},
{
"id": "mp-1522537",
"created_at": "2022-09-04T14:48:28.398435Z",
"structure_string": "Ba4 Ca4 La4 Sb4 O24\n1.0\n8.538650 0.000000 0.000000\n0.000000 8.579711 0.000000\n0.000000 0.000000 8.583257\nBa Ca La Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.019497 0.213190 0.278423 O\n0.980503 0.786810 0.278423 O\n0.980503 0.213190 0.721577 O\n0.019497 0.786810 0.721577 O\n0.288577 0.022062 0.192225 O\n0.288577 0.977939 0.807775 O\n0.711423 0.977939 0.192225 O\n0.711423 0.022062 0.807775 O\n0.205695 0.302440 0.021925 O\n0.794305 0.302440 0.978075 O\n0.205695 0.697560 0.978075 O\n0.794305 0.697560 0.021925 O\n0.480503 0.286810 0.221577 O\n0.519497 0.713190 0.221577 O\n0.519497 0.286810 0.778423 O\n0.480503 0.713190 0.778423 O\n0.211423 0.477938 0.307775 O\n0.211423 0.522061 0.692225 O\n0.788577 0.522061 0.307775 O\n0.788577 0.477938 0.692225 O\n0.294305 0.197560 0.478075 O\n0.705695 0.197560 0.521925 O\n0.294305 0.802440 0.521925 O\n0.705695 0.802440 0.478075 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-La-O-Sb",
"density": 5.641449943781047,
"density_atomic": 0.0636130184665529,
"volume": 628.8021063020552,
"volume_molar": 9.466836985838649,
"formula_full": "Ba4 Ca4 La4 Sb4 O24",
"formula_reduced": "BaCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -290.51421307,
"energy_per_atom": -7.26285532675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.02621307,
"band_gap": 3.5874000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.800000Z",
"spacegroup": 48
},
{
"id": "mp-759286",
"created_at": "2022-09-04T14:48:26.724508Z",
"structure_string": "Na1 Ni2 O3\n1.0\n3.008530 -0.000232 -0.000012\n-1.504466 2.606032 0.000518\n-0.000031 0.001529 7.719800\nNa Ni O\n1 2 3\ndirect\n0.999988 0.000001 0.499853 Na\n0.333352 0.666693 0.161678 Ni\n0.666645 0.333307 0.838400 Ni\n0.333311 0.666585 0.707960 O\n0.000010 0.000003 0.999993 O\n0.666676 0.333412 0.292117 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 5.168339599945393,
"density_atomic": 0.09913578775779416,
"volume": 60.52304758659946,
"volume_molar": 6.074638529844671,
"formula_full": "Na1 Ni2 O3",
"formula_reduced": "NaNi2O3",
"formula_anonymous": "AB2C3",
"energy": -35.37168785,
"energy_per_atom": -5.895281308333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.22868785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.002508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.835000Z",
"spacegroup": 164
},
{
"id": "mp-1214928",
"created_at": "2022-09-04T14:48:28.956186Z",
"structure_string": "Al8 P8 N4 O32\n1.0\n6.623014 6.633708 0.000000\n-6.623014 6.633708 0.000000\n0.000000 1.616551 8.670300\nAl P N O\n8 8 4 32\ndirect\n0.549234 0.287777 0.555422 Al\n0.450766 0.712223 0.444578 Al\n0.712223 0.450766 0.944578 Al\n0.287777 0.549234 0.055422 Al\n0.804499 0.924209 0.892483 Al\n0.195501 0.075791 0.107517 Al\n0.075791 0.195501 0.607517 Al\n0.924209 0.804499 0.392483 Al\n0.419811 0.298057 0.909971 P\n0.580189 0.701943 0.090029 P\n0.701943 0.580189 0.590029 P\n0.298057 0.419811 0.409971 P\n0.793218 0.058361 0.542036 P\n0.206782 0.941639 0.457964 P\n0.941639 0.206782 0.957964 P\n0.058361 0.793218 0.042036 P\n0.429544 0.926370 0.774976 N\n0.570456 0.073630 0.225024 N\n0.073630 0.570456 0.725024 N\n0.926370 0.429544 0.274976 N\n0.560752 0.334965 0.969918 O\n0.439248 0.665035 0.030082 O\n0.665035 0.439248 0.530082 O\n0.334965 0.560752 0.469918 O\n0.782802 0.958511 0.696781 O\n0.217198 0.041489 0.303219 O\n0.041489 0.217198 0.803219 O\n0.958511 0.782802 0.196781 O\n0.648906 0.837372 0.992574 O\n0.351094 0.162628 0.007426 O\n0.162628 0.351094 0.507426 O\n0.837372 0.648906 0.492574 O\n0.174145 0.035732 0.589097 O\n0.825855 0.964268 0.410903 O\n0.964268 0.825855 0.910903 O\n0.035732 0.174145 0.089097 O\n0.575545 0.685733 0.578248 O\n0.424455 0.314267 0.421752 O\n0.314267 0.424455 0.921752 O\n0.685733 0.575545 0.078248 O\n0.826376 0.088047 0.965281 O\n0.173624 0.911953 0.034719 O\n0.911953 0.173624 0.534719 O\n0.088047 0.826376 0.465281 O\n0.451462 0.270171 0.741108 O\n0.548538 0.729829 0.258892 O\n0.729829 0.548538 0.758892 O\n0.270171 0.451462 0.241108 O\n0.349429 0.864676 0.475514 O\n0.650571 0.135324 0.524486 O\n0.135324 0.650571 0.024486 O\n0.864676 0.349429 0.975514 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Al",
"P",
"N",
"O"
],
"chemical_system": "Al-N-O-P",
"density": 2.2485644365648403,
"density_atomic": 0.06825385715147346,
"volume": 761.8617052600877,
"volume_molar": 8.823150824480539,
"formula_full": "Al8 P8 N4 O32",
"formula_reduced": "Al2P2NO8",
"formula_anonymous": "AB2C2D8",
"energy": -392.56341306,
"energy_per_atom": -7.549296405000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.57941306,
"band_gap": 3.667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0029639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.866000Z",
"spacegroup": 15
},
{
"id": "mp-1237561",
"created_at": "2022-09-04T14:48:30.829733Z",
"structure_string": "Y2 Tc4 Cl16 O18\n1.0\n11.856872 0.000000 0.000000\n0.000000 7.078114 0.000000\n0.000000 1.223038 11.484336\nY Tc Cl O\n2 4 16 18\ndirect\n0.153659 0.037984 0.802108 Y\n0.653659 0.962016 0.197892 Y\n0.992414 0.448039 0.223688 Tc\n0.492414 0.551961 0.776312 Tc\n0.958669 0.751509 0.225586 Tc\n0.458669 0.248491 0.774414 Tc\n0.066408 0.363070 0.404660 Cl\n0.896543 0.355538 0.067954 Cl\n0.566408 0.636930 0.595340 Cl\n0.396543 0.644462 0.932046 Cl\n0.338214 0.726428 0.661636 Cl\n0.662533 0.553845 0.865398 Cl\n0.162533 0.446155 0.134602 Cl\n0.838214 0.273572 0.338364 Cl\n0.808763 0.759643 0.356348 Cl\n0.104506 0.912006 0.107722 Cl\n0.308763 0.240357 0.643652 Cl\n0.604506 0.087994 0.892278 Cl\n0.326043 0.178285 0.927702 Cl\n0.582848 0.164874 0.637175 Cl\n0.082848 0.835126 0.362825 Cl\n0.826043 0.821715 0.072298 Cl\n0.833594 0.005669 0.659319 O\n0.231973 0.793517 0.734902 O\n0.333594 0.994331 0.340681 O\n0.731973 0.206483 0.265098 O\n0.077868 0.956167 0.970022 O\n0.911217 0.998740 0.588702 O\n0.411217 0.001260 0.411298 O\n0.577868 0.043833 0.029978 O\n0.997358 0.718044 0.764332 O\n0.012420 0.600980 0.850781 O\n0.497358 0.281956 0.235668 O\n0.512420 0.399020 0.149219 O\n0.052390 0.253860 0.713231 O\n0.942065 0.352610 0.738561 O\n0.442065 0.647390 0.261439 O\n0.552390 0.746140 0.286769 O\n0.915513 0.479346 0.658835 O\n0.415513 0.520654 0.341165 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Y",
"Tc",
"Cl",
"O"
],
"chemical_system": "Cl-O-Tc-Y",
"density": 2.455191036262184,
"density_atomic": 0.0415017506225104,
"volume": 963.8147644380125,
"volume_molar": 14.510570445029883,
"formula_full": "Y2 Tc4 Cl16 O18",
"formula_reduced": "YTc2Cl8O9",
"formula_anonymous": "AB2C8D9",
"energy": -198.18363752,
"energy_per_atom": -4.954590938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.28563752,
"band_gap": 0.5388000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0010356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.878000Z",
"spacegroup": 4
},
{
"id": "mp-1100999",
"created_at": "2022-09-04T14:48:30.068800Z",
"structure_string": "Tl2 Bi2 F8\n1.0\n-3.095692 3.095692 5.613739\n3.095692 -3.095692 5.613739\n3.095692 3.095692 -5.613739\nTl Bi F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.500000 0.500000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.375000 0.424996 0.549996 F\n0.875000 0.825004 0.450004 F\n0.575004 0.125000 0.950004 F\n0.875000 0.424996 0.049996 F\n0.174996 0.625000 0.049996 F\n0.375000 0.825004 0.950004 F\n0.174996 0.125000 0.549996 F\n0.575004 0.625000 0.450004 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tl",
"Bi",
"F"
],
"chemical_system": "Bi-F-Tl",
"density": 7.552269473289474,
"density_atomic": 0.05576395241475277,
"volume": 215.19278100569696,
"volume_molar": 10.799343481268012,
"formula_full": "Tl2 Bi2 F8",
"formula_reduced": "TlBiF4",
"formula_anonymous": "ABC4",
"energy": -57.67489241,
"energy_per_atom": -4.806241034166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.97889241,
"band_gap": 3.224,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.913000Z",
"spacegroup": 141
},
{
"id": "mp-9900",
"created_at": "2022-09-04T14:48:24.526911Z",
"structure_string": "Ag4 Ge2 S6\n1.0\n3.532381 -5.992690 0.000000\n3.532381 5.992690 0.000000\n0.000000 0.000000 6.545330\nAg Ge S\n4 2 6\ndirect\n0.995920 0.309970 0.490117 Ag\n0.004080 0.690030 0.990117 Ag\n0.309970 0.995920 0.490117 Ag\n0.690030 0.004080 0.990117 Ag\n0.339234 0.339234 0.959468 Ge\n0.660766 0.660766 0.459468 Ge\n0.642665 0.642665 0.823628 S\n0.357335 0.357335 0.323628 S\n0.963532 0.651607 0.376836 S\n0.651607 0.963532 0.376836 S\n0.348393 0.036468 0.876836 S\n0.036468 0.348393 0.876836 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Ge-S",
"density": 4.608983790376646,
"density_atomic": 0.04330423295512619,
"volume": 277.1091688065447,
"volume_molar": 13.90658683699678,
"formula_full": "Ag4 Ge2 S6",
"formula_reduced": "Ag2GeS3",
"formula_anonymous": "AB2C3",
"energy": -51.04611977,
"energy_per_atom": -4.253843314166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.02811977,
"band_gap": 0.4646000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.915000Z",
"spacegroup": 36
},
{
"id": "mp-1602",
"created_at": "2022-09-04T14:48:29.943350Z",
"structure_string": "Si2 S4\n1.0\n-2.792576 3.107134 5.463380\n2.792576 -3.107134 5.463380\n2.792576 3.107134 -5.463380\nSi S\n2 4\ndirect\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.708947 0.894547 0.814399 S\n0.291053 0.105453 0.185601 S\n0.919852 0.605453 0.314399 S\n0.080148 0.394547 0.685601 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Si",
"S"
],
"chemical_system": "S-Si",
"density": 1.6150896502851921,
"density_atomic": 0.0316420684724297,
"volume": 189.6209789580573,
"volume_molar": 19.032070438906985,
"formula_full": "Si2 S4",
"formula_reduced": "SiS2",
"formula_anonymous": "AB2",
"energy": -33.46412016,
"energy_per_atom": -5.57735336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.45212016,
"band_gap": 3.0953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.919000Z",
"spacegroup": 72
}
]
}