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=-chemical_system&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=12162",
"results": [
{
"id": "mp-31168",
"created_at": "2022-09-04T14:41:08.421463Z",
"structure_string": "Li2 Al1 Ag1\n1.0\n0.000000 3.158581 3.158581\n3.158581 0.000000 3.158581\n3.158581 3.158581 0.000000\nLi Al Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-Li",
"density": 3.9187422622260746,
"density_atomic": 0.06346787238710229,
"volume": 63.02401277300206,
"volume_molar": 9.48848690447641,
"formula_full": "Li2 Al1 Ag1",
"formula_reduced": "Li2AlAg",
"formula_anonymous": "ABC2",
"energy": -11.38134082,
"energy_per_atom": -2.845335205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.38134082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.693000Z",
"spacegroup": 216
},
{
"id": "mp-16766",
"created_at": "2022-09-04T14:44:43.026074Z",
"structure_string": "La1 Al2 Ag3\n1.0\n2.904105 -5.030057 0.000000\n2.904105 5.030057 0.000000\n0.000000 0.000000 4.265299\nLa Al Ag\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.000000 Al\n0.666667 0.333333 0.000000 Al\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-La",
"density": 6.882276968381353,
"density_atomic": 0.04814892029750209,
"volume": 124.61338619697507,
"volume_molar": 12.507322537640416,
"formula_full": "La1 Al2 Ag3",
"formula_reduced": "LaAl2Ag3",
"formula_anonymous": "AB2C3",
"energy": -22.55447075,
"energy_per_atom": -3.759078458333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.55447075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.668000Z",
"spacegroup": 191
},
{
"id": "mp-1185007",
"created_at": "2022-09-04T14:45:29.256442Z",
"structure_string": "La1 Al1 Ag2\n1.0\n0.000000 3.553788 3.553788\n3.553788 0.000000 3.553788\n3.553788 3.553788 0.000000\nLa Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-La",
"density": 7.059591286680089,
"density_atomic": 0.044561053114757894,
"volume": 89.7644853612148,
"volume_molar": 13.514359152354874,
"formula_full": "La1 Al1 Ag2",
"formula_reduced": "LaAlAg2",
"formula_anonymous": "ABC2",
"energy": -15.44691692,
"energy_per_atom": -3.86172923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.44691692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.015000Z",
"spacegroup": 225
},
{
"id": "mp-1223006",
"created_at": "2022-09-04T14:42:08.454289Z",
"structure_string": "La1 Al2 Ag3\n1.0\n2.763766 -4.881066 0.000000\n2.763766 4.881066 0.000000\n0.000000 0.000000 4.572152\nLa Al Ag\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.675099 0.324901 0.000000 Ag\n0.324901 0.675099 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-La",
"density": 6.952327760150156,
"density_atomic": 0.04863900083409611,
"volume": 123.35779718143344,
"volume_molar": 12.38130030783539,
"formula_full": "La1 Al2 Ag3",
"formula_reduced": "LaAl2Ag3",
"formula_anonymous": "AB2C3",
"energy": -22.96376189,
"energy_per_atom": -3.8272936483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.96376189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.219000Z",
"spacegroup": 65
},
{
"id": "mp-695452",
"created_at": "2022-09-04T14:48:27.378370Z",
"structure_string": "K2 Al11 Si13 Ag9 O48\n1.0\n12.175492 0.000000 0.000000\n0.015211 12.339479 0.000000\n0.001097 0.108196 12.924286\nK Al Si Ag O\n2 11 13 9 48\ndirect\n0.989910 0.997378 0.495956 K\n0.399060 0.133830 0.456940 K\n0.999943 0.370409 0.816761 Al\n0.367580 0.002505 0.828122 Al\n0.799363 0.999499 0.633011 Al\n0.993391 0.795977 0.380419 Al\n0.200904 0.991807 0.377969 Al\n0.994217 0.193372 0.375041 Al\n0.784235 0.994953 0.380121 Al\n0.991627 0.630134 0.167491 Al\n0.992285 0.365806 0.164836 Al\n0.363581 0.997282 0.173924 Al\n0.636397 0.996920 0.160957 Al\n0.002225 0.630462 0.820118 Si\n0.616708 0.004639 0.825470 Si\n0.995026 0.807591 0.632908 Si\n0.184264 0.997752 0.633544 Si\n0.997264 0.189793 0.628564 Si\n0.182424 0.629089 0.996990 Si\n0.183633 0.368175 0.996657 Si\n0.365563 0.810701 0.008810 Si\n0.362912 0.186551 0.008099 Si\n0.625236 0.812619 0.998675 Si\n0.624096 0.187396 0.002286 Si\n0.809126 0.629412 0.988276 Si\n0.805367 0.369732 0.987118 Si\n0.210971 0.803758 0.800625 Ag\n0.186281 0.186722 0.811115 Ag\n0.788542 0.806905 0.798154 Ag\n0.802529 0.190397 0.799651 Ag\n0.163818 0.819965 0.200067 Ag\n0.152491 0.163579 0.190725 Ag\n0.817798 0.814982 0.205412 Ag\n0.821289 0.178926 0.201353 Ag\n0.982899 0.994392 0.227488 Ag\n0.496995 0.778305 0.017632 O\n0.301985 0.304983 0.997951 O\n0.494554 0.213747 0.020934 O\n0.777922 0.501118 0.981040 O\n0.687913 0.302944 0.981130 O\n0.117234 0.659883 0.884766 O\n0.344010 0.883870 0.903670 O\n0.121426 0.340013 0.887268 O\n0.633612 0.890822 0.893320 O\n0.340441 0.121466 0.899258 O\n0.889975 0.664021 0.886642 O\n0.636684 0.114409 0.895091 O\n0.876128 0.336690 0.883038 O\n0.999168 0.507183 0.787442 O\n0.497390 0.006685 0.773852 O\n0.006302 0.289202 0.707612 O\n0.713885 0.005483 0.740495 O\n0.006200 0.709721 0.718426 O\n0.274201 0.997605 0.724508 O\n0.105333 0.887993 0.654578 O\n0.105482 0.106101 0.655725 O\n0.885498 0.880610 0.659368 O\n0.887835 0.114633 0.652850 O\n0.995715 0.765501 0.516234 O\n0.233607 0.000596 0.516543 O\n0.748420 0.996847 0.510451 O\n0.001056 0.224602 0.508608 O\n0.114381 0.879623 0.359976 O\n0.115016 0.108769 0.356395 O\n0.877625 0.882892 0.359762 O\n0.879739 0.105452 0.357223 O\n0.989852 0.281672 0.272403 O\n0.686887 0.996047 0.284586 O\n0.992127 0.707192 0.278760 O\n0.318560 0.003998 0.303612 O\n0.498730 0.997862 0.143280 O\n0.997744 0.497560 0.192374 O\n0.106709 0.673533 0.089616 O\n0.111083 0.324386 0.092525 O\n0.317619 0.873036 0.110782 O\n0.312290 0.117689 0.106130 O\n0.683011 0.875947 0.093361 O\n0.683188 0.118964 0.094711 O\n0.869399 0.664628 0.093483 O\n0.871000 0.334392 0.090219 O\n0.207430 0.499585 0.999650 O\n0.298516 0.695417 0.992305 O\n0.697167 0.702910 0.968965 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-K-O-Si",
"density": 2.119905270009877,
"density_atomic": 0.04274528229819222,
"volume": 1941.73474913535,
"volume_molar": 14.088433708284779,
"formula_full": "K2 Al11 Si13 Ag9 O48",
"formula_reduced": "K2Al11Si13(Ag3O16)3",
"formula_anonymous": "A2B9C11D13E48",
"energy": -602.35908847,
"energy_per_atom": -7.257338415301204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.38308847,
"band_gap": 1.2822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.091000Z",
"spacegroup": 1
},
{
"id": "mp-1248154",
"created_at": "2022-09-04T14:45:16.846952Z",
"structure_string": "K6 Al11 Si13 Ag5 O48\n1.0\n12.660527 0.000000 0.007134\n0.000000 12.653369 0.000000\n0.010431 0.000000 12.045599\nK Al Si Ag O\n6 11 13 5 48\ndirect\n0.543922 0.389172 0.951343 K\n0.543922 0.610828 0.951343 K\n0.749289 0.232196 0.755359 K\n0.745760 0.248855 0.247226 K\n0.745760 0.751145 0.247226 K\n0.749289 0.767804 0.755359 K\n0.368089 0.182137 0.003456 Al\n0.368089 0.817863 0.003456 Al\n0.370857 0.000000 0.807247 Al\n0.629928 0.174976 0.009832 Al\n0.622591 0.000000 0.213417 Al\n0.629928 0.825024 0.009832 Al\n0.628813 0.000000 0.802650 Al\n0.816617 0.375313 0.996722 Al\n0.816617 0.624687 0.996722 Al\n0.831402 0.000000 0.368240 Al\n0.841410 0.000000 0.638075 Al\n0.002738 0.377673 0.189333 Si\n0.002054 0.184653 0.630791 Si\n0.002738 0.622327 0.189333 Si\n0.995759 0.817341 0.365106 Si\n0.006594 0.375088 0.809789 Si\n0.002054 0.815347 0.630791 Si\n0.183359 0.625366 0.000338 Si\n0.183359 0.374634 0.000338 Si\n0.174629 0.000000 0.626775 Si\n0.169034 0.000000 0.365445 Si\n0.364277 0.000000 0.193196 Si\n0.995759 0.182659 0.365106 Si\n0.006594 0.624912 0.809789 Si\n0.198332 0.810473 0.806997 Ag\n0.198332 0.189527 0.806997 Ag\n0.197160 0.799135 0.192058 Ag\n0.197160 0.200865 0.192058 Ag\n0.776284 0.000000 0.008821 Ag\n0.011603 0.295717 0.295633 O\n0.998061 0.214932 0.497490 O\n0.014951 0.500000 0.235212 O\n0.019339 0.298188 0.699374 O\n0.011603 0.704283 0.295633 O\n0.019339 0.701812 0.699374 O\n0.103090 0.109612 0.335159 O\n0.109612 0.351452 0.112146 O\n0.113237 0.348646 0.887445 O\n0.103090 0.890388 0.335159 O\n0.108392 0.110857 0.654258 O\n0.109612 0.648548 0.112146 O\n0.113237 0.651354 0.887445 O\n0.108392 0.889143 0.654258 O\n0.215733 0.500000 0.998523 O\n0.195640 0.000000 0.494703 O\n0.287517 0.302497 0.006778 O\n0.280621 0.000000 0.694504 O\n0.287517 0.697503 0.006778 O\n0.278168 0.000000 0.298010 O\n0.331357 0.107412 0.123317 O\n0.332504 0.114309 0.884037 O\n0.331357 0.892588 0.123317 O\n0.332504 0.885691 0.884037 O\n0.498134 0.219198 0.010835 O\n0.498284 0.000000 0.764534 O\n0.498134 0.780802 0.010835 O\n0.483258 0.000000 0.235652 O\n0.660445 0.109973 0.132795 O\n0.663991 0.109143 0.888018 O\n0.660445 0.890027 0.132795 O\n0.663991 0.890857 0.888018 O\n0.716167 0.000000 0.689957 O\n0.709576 0.290706 0.004969 O\n0.709576 0.709294 0.004969 O\n0.700482 0.000000 0.332352 O\n0.759370 0.500000 0.983629 O\n0.876892 0.000000 0.501402 O\n0.893829 0.122388 0.318121 O\n0.896213 0.361051 0.119837 O\n0.899802 0.350613 0.877328 O\n0.893829 0.877612 0.318121 O\n0.902784 0.123645 0.682608 O\n0.896213 0.638949 0.119837 O\n0.899802 0.649387 0.877328 O\n0.902784 0.876355 0.682608 O\n0.015558 0.500000 0.770662 O\n0.998061 0.785068 0.497490 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-K-O-Si",
"density": 1.8964316036664841,
"density_atomic": 0.043012228667353276,
"volume": 1929.6837799757598,
"volume_molar": 14.000996801569753,
"formula_full": "K6 Al11 Si13 Ag5 O48",
"formula_reduced": "K6Al11Si13Ag5O48",
"formula_anonymous": "A5B6C11D13E48",
"energy": -606.06741217,
"energy_per_atom": -7.302017014096386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.09141217,
"band_gap": 1.7038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.893000Z",
"spacegroup": 6
},
{
"id": "mp-1248874",
"created_at": "2022-09-04T14:45:43.261971Z",
"structure_string": "K2 Al11 Si13 Ag9 O48\n1.0\n12.960013 0.001352 0.056379\n0.001388 12.251263 0.001148\n0.061052 0.000847 12.258743\nK Al Si Ag O\n2 11 13 9 48\ndirect\n0.504569 0.990253 0.001166 K\n0.600295 0.499434 0.995751 K\n0.181339 0.996335 0.627486 Al\n0.175781 0.365185 0.996150 Al\n0.366544 0.800579 0.999173 Al\n0.617443 0.992841 0.206479 Al\n0.621331 0.195070 0.003285 Al\n0.623891 0.993138 0.800276 Al\n0.617989 0.788409 0.002978 Al\n0.832139 0.991339 0.364257 Al\n0.836460 0.991152 0.636199 Al\n0.829401 0.356660 0.001946 Al\n0.831493 0.631134 0.001481 Al\n0.176370 0.996737 0.368062 Si\n0.171694 0.621221 0.995357 Si\n0.365486 0.996192 0.190737 Si\n0.368624 0.184523 0.000495 Si\n0.370816 0.997342 0.808693 Si\n0.998859 0.178560 0.368444 Si\n0.001190 0.181040 0.630768 Si\n0.998137 0.362087 0.188208 Si\n0.998664 0.360254 0.812024 Si\n0.998321 0.623330 0.186525 Si\n0.998636 0.623848 0.812208 Si\n0.006116 0.808612 0.367083 Si\n0.008532 0.805220 0.630953 Si\n0.201766 0.204438 0.198406 Ag\n0.201204 0.192264 0.798317 Ag\n0.199308 0.793137 0.188890 Ag\n0.200643 0.805962 0.807493 Ag\n0.799284 0.161514 0.172311 Ag\n0.805502 0.158580 0.831652 Ag\n0.794555 0.821429 0.177276 Ag\n0.801211 0.824420 0.826460 Ag\n0.770181 0.989005 0.003596 Ag\n0.988325 0.493517 0.215414 O\n0.004792 0.300542 0.692234 O\n0.990578 0.492679 0.792028 O\n0.007176 0.783183 0.497767 O\n0.014209 0.686360 0.694825 O\n0.107910 0.108131 0.340838 O\n0.104877 0.340009 0.118128 O\n0.109932 0.116763 0.654364 O\n0.102114 0.642975 0.108278 O\n0.106377 0.332769 0.876936 O\n0.111590 0.883881 0.334437 O\n0.104280 0.650105 0.884471 O\n0.114706 0.873065 0.660230 O\n0.213441 0.992133 0.490416 O\n0.214854 0.499685 0.991958 O\n0.288986 0.007001 0.711337 O\n0.262010 0.711544 0.999829 O\n0.275690 0.004824 0.284957 O\n0.283504 0.279551 0.001819 O\n0.344321 0.106276 0.111245 O\n0.347318 0.106103 0.891666 O\n0.341704 0.887481 0.116765 O\n0.344948 0.888826 0.884430 O\n0.481883 0.998165 0.233781 O\n0.486607 0.225362 0.001854 O\n0.489023 0.748060 0.000766 O\n0.490403 0.999093 0.773417 O\n0.640871 0.108645 0.118725 O\n0.646606 0.108229 0.889179 O\n0.637543 0.877306 0.118155 O\n0.643499 0.878312 0.889741 O\n0.720082 0.988196 0.704926 O\n0.708346 0.685558 0.003616 O\n0.714526 0.988860 0.299946 O\n0.703735 0.305025 0.003936 O\n0.820207 0.494056 0.000646 O\n0.835693 0.995153 0.500025 O\n0.904171 0.110122 0.317426 O\n0.905728 0.110951 0.681084 O\n0.899164 0.315250 0.122095 O\n0.900923 0.313360 0.882766 O\n0.899911 0.672915 0.122598 O\n0.901655 0.673809 0.880906 O\n0.906170 0.872059 0.321846 O\n0.908500 0.871037 0.675863 O\n0.992601 0.202851 0.498626 O\n0.011128 0.295699 0.304341 O\n0.021403 0.693283 0.298785 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-K-O-Si",
"density": 2.114869304836768,
"density_atomic": 0.042643738254685315,
"volume": 1946.3584431620673,
"volume_molar": 14.121981342333045,
"formula_full": "K2 Al11 Si13 Ag9 O48",
"formula_reduced": "K2Al11Si13(Ag3O16)3",
"formula_anonymous": "A2B9C11D13E48",
"energy": -603.27880152,
"energy_per_atom": -7.268419295421687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.30280152,
"band_gap": 1.3746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.400000Z",
"spacegroup": 1
},
{
"id": "mp-686585",
"created_at": "2022-09-04T14:44:57.752140Z",
"structure_string": "K6 Al11 Si13 Ag5 O48\n1.0\n12.602110 0.000000 0.000000\n0.000000 12.397170 0.000000\n0.000000 0.075693 12.694085\nK Al Si Ag O\n6 11 13 5 48\ndirect\n0.607813 0.001195 0.460013 K\n0.392187 0.001195 0.460013 K\n0.772982 0.239295 0.239891 K\n0.772312 0.761633 0.239616 K\n0.227688 0.761633 0.239616 K\n0.227018 0.239295 0.239891 K\n0.819963 0.999052 0.636297 Al\n0.180037 0.999052 0.636297 Al\n0.000000 0.190065 0.633634 Al\n0.823163 0.998011 0.372386 Al\n0.000000 0.805827 0.377749 Al\n0.176837 0.998011 0.372386 Al\n0.000000 0.191393 0.374253 Al\n0.626536 0.999839 0.182140 Al\n0.373464 0.999839 0.182140 Al\n0.000000 0.630273 0.174576 Al\n0.000000 0.370780 0.172210 Al\n0.624694 0.812881 0.996793 Si\n0.812847 0.373791 0.994032 Si\n0.375306 0.812881 0.996793 Si\n0.186174 0.628865 0.994335 Si\n0.625144 0.186625 0.994547 Si\n0.187153 0.373791 0.994032 Si\n0.373726 0.999666 0.819591 Si\n0.626274 0.999666 0.819591 Si\n0.000000 0.375314 0.822100 Si\n0.000000 0.630321 0.821846 Si\n0.000000 0.811192 0.635484 Si\n0.813826 0.628865 0.994335 Si\n0.374856 0.186625 0.994547 Si\n0.189076 0.195706 0.804618 Ag\n0.810924 0.195706 0.804618 Ag\n0.196608 0.810203 0.805780 Ag\n0.803392 0.810203 0.805780 Ag\n0.000000 0.001437 0.225969 Ag\n0.706159 0.707674 0.985382 O\n0.774111 0.501805 0.987385 O\n0.500000 0.770892 0.988254 O\n0.706225 0.292900 0.983736 O\n0.293841 0.707674 0.985382 O\n0.293775 0.292900 0.983736 O\n0.888488 0.657177 0.887411 O\n0.650896 0.889127 0.890932 O\n0.650967 0.110127 0.889071 O\n0.111512 0.657177 0.887411 O\n0.888517 0.350459 0.889113 O\n0.349104 0.889127 0.890932 O\n0.349033 0.110127 0.889071 O\n0.111483 0.350459 0.889113 O\n0.500000 0.999972 0.788712 O\n0.000000 0.503683 0.795043 O\n0.699157 0.993666 0.716253 O\n0.000000 0.302160 0.721064 O\n0.300843 0.993666 0.716253 O\n0.000000 0.704098 0.717186 O\n0.892469 0.878745 0.670103 O\n0.886878 0.114435 0.675249 O\n0.107531 0.878745 0.670103 O\n0.113122 0.114435 0.675249 O\n0.786146 0.996271 0.505736 O\n0.000000 0.226161 0.504904 O\n0.213854 0.996271 0.505736 O\n0.000000 0.775563 0.515240 O\n0.888581 0.880623 0.342068 O\n0.889247 0.113507 0.336154 O\n0.111419 0.880623 0.342068 O\n0.110753 0.113507 0.336154 O\n0.000000 0.289477 0.278605 O\n0.707925 0.998039 0.291758 O\n0.292075 0.998039 0.291758 O\n0.000000 0.705483 0.285525 O\n0.500000 0.999777 0.234664 O\n0.000000 0.499994 0.207636 O\n0.881545 0.658806 0.095769 O\n0.648259 0.881582 0.100962 O\n0.648791 0.117856 0.099749 O\n0.118455 0.658806 0.095769 O\n0.879687 0.344246 0.096305 O\n0.351741 0.881582 0.100962 O\n0.351209 0.117856 0.099749 O\n0.120313 0.344246 0.096305 O\n0.500000 0.228522 0.986398 O\n0.225889 0.501805 0.987385 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-K-O-Si",
"density": 1.8452537888106386,
"density_atomic": 0.04185148452502869,
"volume": 1983.20324695682,
"volume_molar": 14.389312179353027,
"formula_full": "K6 Al11 Si13 Ag5 O48",
"formula_reduced": "K6Al11Si13Ag5O48",
"formula_anonymous": "A5B6C11D13E48",
"energy": -605.55145038,
"energy_per_atom": -7.295800606987952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.57545038,
"band_gap": 1.5983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.973000Z",
"spacegroup": 6
},
{
"id": "mp-1214863",
"created_at": "2022-09-04T14:43:07.340518Z",
"structure_string": "Al6 Si6 Ag8 I2 O24\n1.0\n9.072877 0.000000 0.000000\n0.000000 9.072877 0.000000\n0.000000 0.000000 9.072877\nAl Si Ag I O\n6 6 8 2 24\ndirect\n0.250000 0.000000 0.500000 Al\n0.750000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.500000 0.000000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.175152 0.175152 0.175152 Ag\n0.824848 0.824848 0.175152 Ag\n0.824848 0.175152 0.824848 Ag\n0.675152 0.675152 0.675152 Ag\n0.175152 0.824848 0.824848 Ag\n0.324848 0.324848 0.675152 Ag\n0.675152 0.324848 0.324848 Ag\n0.324848 0.675152 0.324848 Ag\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.138532 0.148803 0.442930 O\n0.861468 0.851197 0.442930 O\n0.861468 0.148803 0.557070 O\n0.442930 0.138532 0.148803 O\n0.648803 0.638532 0.942930 O\n0.138532 0.851197 0.557070 O\n0.442930 0.861468 0.851197 O\n0.351197 0.361468 0.942930 O\n0.557070 0.861468 0.148803 O\n0.648803 0.361468 0.057070 O\n0.557070 0.138532 0.851197 O\n0.351197 0.638532 0.057070 O\n0.148803 0.442930 0.138532 O\n0.638532 0.942930 0.648803 O\n0.148803 0.557070 0.861468 O\n0.361468 0.057070 0.648803 O\n0.851197 0.557070 0.138532 O\n0.638532 0.057070 0.351197 O\n0.851197 0.442930 0.861468 O\n0.361468 0.942930 0.351197 O\n0.942930 0.648803 0.638532 O\n0.942930 0.351197 0.361468 O\n0.057070 0.351197 0.638532 O\n0.057070 0.648803 0.361468 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Al",
"Si",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-Al-I-O-Si",
"density": 4.0713284482199565,
"density_atomic": 0.061591780937898466,
"volume": 746.8528965963934,
"volume_molar": 9.777507109385231,
"formula_full": "Al6 Si6 Ag8 I2 O24",
"formula_reduced": "Al3Si3Ag4IO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -315.92684833,
"energy_per_atom": -6.8679749636956515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.68084833,
"band_gap": 2.4186000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.574000Z",
"spacegroup": 218
},
{
"id": "mp-1228728",
"created_at": "2022-09-04T14:40:08.811665Z",
"structure_string": "Al4 In1 Ag1 Te8\n1.0\n5.930785 4.429582 0.000000\n-5.930785 4.429582 0.000000\n0.000000 0.036424 8.910942\nAl In Ag Te\n4 1 1 8\ndirect\n0.988380 0.011620 0.500000 Al\n0.510474 0.489526 0.000000 Al\n0.989844 0.489345 0.753164 Al\n0.510655 0.010156 0.246836 Al\n0.501271 0.498729 0.500000 In\n0.999816 0.000184 0.000000 Ag\n0.394455 0.121359 0.994249 Te\n0.904791 0.630590 0.491116 Te\n0.878641 0.605545 0.005751 Te\n0.369410 0.095209 0.508884 Te\n0.875753 0.148448 0.258523 Te\n0.368502 0.643543 0.765093 Te\n0.851552 0.124247 0.741477 Te\n0.356457 0.631498 0.234907 Te\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"In",
"Ag",
"Te"
],
"chemical_system": "Ag-Al-In-Te",
"density": 4.793011196934193,
"density_atomic": 0.02990194903240859,
"volume": 468.19690531966324,
"volume_molar": 20.139626194510033,
"formula_full": "Al4 In1 Ag1 Te8",
"formula_reduced": "Al4InAgTe8",
"formula_anonymous": "ABC4D8",
"energy": -54.59611467,
"energy_per_atom": -3.8997224764285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.22011467,
"band_gap": 0.3960999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.238000Z",
"spacegroup": 5
},
{
"id": "mp-1228926",
"created_at": "2022-09-04T14:42:20.397643Z",
"structure_string": "Al1 In1 Ag2 Se4\n1.0\n-3.059213 3.059213 5.802379\n3.059213 -3.059213 5.802379\n3.059213 3.059213 -5.802379\nAl In Ag Se\n1 1 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.601771 0.637504 0.504147 Se\n0.133357 0.097623 0.495853 Se\n0.902377 0.398229 0.035734 Se\n0.362496 0.866643 0.964266 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Al",
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-Al-In-Se",
"density": 5.147794187247591,
"density_atomic": 0.03683023337517036,
"volume": 217.2128511516117,
"volume_molar": 16.35107955644917,
"formula_full": "Al1 In1 Ag2 Se4",
"formula_reduced": "AlIn(AgSe2)2",
"formula_anonymous": "ABC2D4",
"energy": -32.17274133,
"energy_per_atom": -4.02159266625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.28474133,
"band_gap": 0.5087999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.058000Z",
"spacegroup": 82
},
{
"id": "mp-1228721",
"created_at": "2022-09-04T14:40:30.869596Z",
"structure_string": "Al4 In1 Ag1 Se8\n1.0\n5.444371 4.141652 0.000000\n-5.444371 4.141652 0.000000\n0.000000 0.053769 8.277844\nAl In Ag Se\n4 1 1 8\ndirect\n0.987948 0.012052 0.500000 Al\n0.511732 0.488268 0.000000 Al\n0.990111 0.489216 0.754364 Al\n0.510784 0.009889 0.245636 Al\n0.502182 0.497818 0.500000 In\n0.999419 0.000581 0.000000 Ag\n0.401344 0.127102 0.999053 Se\n0.904860 0.635307 0.498327 Se\n0.872898 0.598656 0.000947 Se\n0.364693 0.095140 0.501673 Se\n0.867982 0.143286 0.265510 Se\n0.363444 0.634110 0.767147 Se\n0.856714 0.132018 0.734490 Se\n0.365890 0.636556 0.232853 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-Al-In-Se",
"density": 4.280431808074083,
"density_atomic": 0.03750243660773717,
"volume": 373.30907712571513,
"volume_molar": 16.057998638833947,
"formula_full": "Al4 In1 Ag1 Se8",
"formula_reduced": "Al4InAgSe8",
"formula_anonymous": "ABC4D8",
"energy": -62.4613489,
"energy_per_atom": -4.4615249214285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.6853489,
"band_gap": 0.6835,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.001000Z",
"spacegroup": 5
}
]
}