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=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=11",
"results": [
{
"id": "mp-1035953",
"created_at": "2022-09-04T14:42:48.389392Z",
"structure_string": "Cs1 Y1 Mg14 O16\n1.0\n8.876726 0.000000 0.000000\n0.000000 8.876726 0.000000\n0.000000 0.000000 4.550730\nCs Y Mg O\n1 1 14 16\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.263171 0.000000 0.500000 Mg\n0.736829 0.000000 0.500000 Mg\n0.242384 0.500000 0.500000 Mg\n0.757616 0.500000 0.500000 Mg\n0.000000 0.263171 0.500000 Mg\n0.500000 0.242384 0.500000 Mg\n0.000000 0.736829 0.500000 Mg\n0.500000 0.757616 0.500000 Mg\n0.254105 0.254105 0.000000 Mg\n0.745895 0.254105 0.000000 Mg\n0.254105 0.745895 0.000000 Mg\n0.745895 0.745895 0.000000 Mg\n0.000000 0.252143 0.000000 O\n0.500000 0.213677 0.000000 O\n0.000000 0.747857 0.000000 O\n0.500000 0.786323 0.000000 O\n0.248824 0.248824 0.500000 O\n0.751176 0.248824 0.500000 O\n0.248824 0.751176 0.500000 O\n0.751176 0.751176 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.252143 0.000000 0.000000 O\n0.747857 0.000000 0.000000 O\n0.213677 0.500000 0.000000 O\n0.786323 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-O-Y",
"density": 3.7883820422204395,
"density_atomic": 0.08924076406820629,
"volume": 358.5805246528655,
"volume_molar": 6.748194978919394,
"formula_full": "Cs1 Y1 Mg14 O16",
"formula_reduced": "CsYMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -196.44481851,
"energy_per_atom": -6.1389005784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.45281851,
"band_gap": 0.2154999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.069000Z",
"spacegroup": 123
},
{
"id": "mp-1212949",
"created_at": "2022-09-04T14:42:48.406893Z",
"structure_string": "Er16 Cd4 Pt4\n1.0\n0.000000 6.800893 6.800893\n6.800893 0.000000 6.800893\n6.800893 6.800893 0.000000\nEr Cd Pt\n16 4 4\ndirect\n0.351593 0.351593 0.351593 Er\n0.351593 0.351593 0.945222 Er\n0.351593 0.945222 0.351593 Er\n0.945222 0.351593 0.351593 Er\n0.810582 0.189418 0.189418 Er\n0.189418 0.810582 0.810582 Er\n0.189418 0.810582 0.189418 Er\n0.810582 0.189418 0.810582 Er\n0.189418 0.189418 0.810582 Er\n0.810582 0.810582 0.189418 Er\n0.935019 0.564981 0.564981 Er\n0.564981 0.935019 0.935019 Er\n0.564981 0.935019 0.564981 Er\n0.935019 0.564981 0.935019 Er\n0.564981 0.564981 0.935019 Er\n0.935019 0.935019 0.564981 Er\n0.582162 0.582162 0.582162 Cd\n0.582162 0.582162 0.253515 Cd\n0.582162 0.253515 0.582162 Cd\n0.253515 0.582162 0.582162 Cd\n0.142971 0.142971 0.142971 Pt\n0.142971 0.142971 0.571086 Pt\n0.142971 0.571086 0.142971 Pt\n0.571086 0.142971 0.142971 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Er",
"Cd",
"Pt"
],
"chemical_system": "Cd-Er-Pt",
"density": 10.310205023354232,
"density_atomic": 0.03814902298230476,
"volume": 629.1117864573434,
"volume_molar": 15.7858322159216,
"formula_full": "Er16 Cd4 Pt4",
"formula_reduced": "Er4CdPt",
"formula_anonymous": "ABC4",
"energy": -115.88407329999998,
"energy_per_atom": -4.828503054166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.88407329999998,
"band_gap": 0.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.796488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.491000Z",
"spacegroup": 216
},
{
"id": "mp-1522096",
"created_at": "2022-09-04T14:42:48.528586Z",
"structure_string": "Na1 La1 V1 W1 O6\n1.0\n0.000000 -3.992272 -3.992272\n3.992272 0.000000 -3.992272\n3.992272 -3.992272 0.000000\nNa La V W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 W\n0.743359 0.256641 0.256641 O\n0.256641 0.743359 0.743359 O\n0.743359 0.256641 0.743359 O\n0.256641 0.743359 0.256641 O\n0.743359 0.743359 0.256641 O\n0.256641 0.256641 0.743359 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"V",
"W",
"O"
],
"chemical_system": "La-Na-O-V-W",
"density": 6.4286179764889475,
"density_atomic": 0.07857956781780076,
"volume": 127.259544404553,
"volume_molar": 7.663748894576886,
"formula_full": "Na1 La1 V1 W1 O6",
"formula_reduced": "NaLaVWO6",
"formula_anonymous": "ABCDE6",
"energy": -84.30180797,
"energy_per_atom": -8.430180797,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.04180797,
"band_gap": 0.4148000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.612000Z",
"spacegroup": 216
},
{
"id": "mp-1033888",
"created_at": "2022-09-04T14:42:48.312971Z",
"structure_string": "Mg14 Cr1 Cd1 O16\n1.0\n8.580481 0.000000 0.000000\n0.000000 8.580481 0.000000\n0.000000 0.000000 4.377585\nMg Cr Cd O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248597 0.500000 Mg\n0.000000 0.751403 0.500000 Mg\n0.500000 0.244609 0.500000 Mg\n0.500000 0.755391 0.500000 Mg\n0.248597 0.000000 0.500000 Mg\n0.244609 0.500000 0.500000 Mg\n0.751403 0.000000 0.500000 Mg\n0.755391 0.500000 0.500000 Mg\n0.248129 0.248129 0.000000 Mg\n0.248129 0.751871 0.000000 Mg\n0.751871 0.248129 0.000000 Mg\n0.751871 0.751871 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cd\n0.251264 0.000000 0.000000 O\n0.234931 0.500000 0.000000 O\n0.748736 0.000000 0.000000 O\n0.765069 0.500000 0.000000 O\n0.250334 0.250334 0.500000 O\n0.250334 0.749666 0.500000 O\n0.749666 0.250334 0.500000 O\n0.749666 0.749666 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.251264 0.000000 O\n0.000000 0.748736 0.000000 O\n0.500000 0.234931 0.000000 O\n0.500000 0.765069 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Cd",
"O"
],
"chemical_system": "Cd-Cr-Mg-O",
"density": 3.9190978159321364,
"density_atomic": 0.0992869392544123,
"volume": 322.2981818182891,
"volume_molar": 6.065390680005655,
"formula_full": "Mg14 Cr1 Cd1 O16",
"formula_reduced": "Mg14CrCdO16",
"formula_anonymous": "ABC14D16",
"energy": -202.59797886,
"energy_per_atom": -6.331186839375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.60697886,
"band_gap": 4.5602,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.248000Z",
"spacegroup": 123
},
{
"id": "mp-1211355",
"created_at": "2022-09-04T14:42:48.315876Z",
"structure_string": "K1 Li1 Al2 Si4 O10 F2\n1.0\n4.617929 2.668281 0.000000\n-4.617929 2.668281 0.000000\n0.000000 1.969111 10.203603\nK Li Al Si O F\n1 1 2 4 10 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Li\n0.830241 0.169759 0.500000 Al\n0.169759 0.830241 0.500000 Al\n0.587410 0.250425 0.231267 Si\n0.412590 0.749575 0.768733 Si\n0.749575 0.412590 0.768733 Si\n0.250425 0.587410 0.231267 Si\n0.429677 0.941586 0.168349 O\n0.570323 0.058414 0.831651 O\n0.058414 0.570323 0.831651 O\n0.941586 0.429677 0.168349 O\n0.537432 0.174631 0.396263 O\n0.462568 0.825369 0.603737 O\n0.825369 0.462568 0.603737 O\n0.174631 0.537432 0.396263 O\n0.454552 0.454552 0.174835 O\n0.545448 0.545448 0.825165 O\n0.886262 0.886262 0.408411 F\n0.113738 0.113738 0.591589 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Li",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Li-O-Si",
"density": 2.70972669822607,
"density_atomic": 0.07953671172099179,
"volume": 251.45620892850522,
"volume_molar": 7.571523425717136,
"formula_full": "K1 Li1 Al2 Si4 O10 F2",
"formula_reduced": "KLiAl2Si4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -144.35070416000002,
"energy_per_atom": -7.217535208000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.55670416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.424000Z",
"spacegroup": 12
},
{
"id": "mp-1521753",
"created_at": "2022-09-04T14:42:48.321890Z",
"structure_string": "Na1 Pr1 Y1 Sb1 O6\n1.0\n0.000000 -4.157431 -4.157431\n4.157431 -0.000000 -4.157431\n4.157431 -4.157431 0.000000\nNa Pr Y Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Sb\n0.762510 0.237490 0.237490 O\n0.237490 0.762510 0.762510 O\n0.762510 0.237490 0.762510 O\n0.237490 0.762510 0.237490 O\n0.762510 0.762510 0.237490 O\n0.237490 0.237490 0.762510 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Y",
"Sb",
"O"
],
"chemical_system": "Na-O-Pr-Sb-Y",
"density": 5.436991493943574,
"density_atomic": 0.06958167101074501,
"volume": 143.71600817772497,
"volume_molar": 8.65478030711571,
"formula_full": "Na1 Pr1 Y1 Sb1 O6",
"formula_reduced": "NaPrYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.26479125,
"energy_per_atom": -7.426479125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.14279125,
"band_gap": 3.2822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.445000Z",
"spacegroup": 216
},
{
"id": "mp-1331367",
"created_at": "2022-09-04T14:42:48.327715Z",
"structure_string": "Na8 Fe4 Sn4 P12 O48\n1.0\n-8.845515 0.000000 0.000000\n4.416926 7.819452 0.000000\n-0.009056 -4.985764 -14.479667\nNa Fe Sn P O\n8 4 4 12 48\ndirect\n0.238993 0.746590 0.749693 Na\n0.311407 0.688579 0.561738 Na\n0.245603 0.362249 0.875510 Na\n0.507903 0.498280 0.506277 Na\n0.750149 0.250773 0.249146 Na\n0.300965 0.055265 0.183399 Na\n0.811458 0.182212 0.056569 Na\n0.754606 0.875600 0.375423 Na\n0.019145 0.375342 0.676234 Fe\n0.730167 0.870042 0.580104 Fe\n0.521115 0.870289 0.172508 Fe\n0.221108 0.373271 0.072104 Fe\n0.790439 0.649612 0.928133 Sn\n0.468168 0.112257 0.821117 Sn\n0.284140 0.141080 0.429235 Sn\n0.964586 0.608490 0.322076 Sn\n0.023178 0.983936 0.770316 P\n0.584125 0.121223 0.624639 P\n0.519096 0.769120 0.978857 P\n0.977502 0.727160 0.522691 P\n0.918175 0.379977 0.873729 P\n0.518514 0.478795 0.269563 P\n0.481258 0.522700 0.728840 P\n0.083670 0.623288 0.124769 P\n0.018851 0.269070 0.481016 P\n0.482151 0.232395 0.021135 P\n0.417997 0.875239 0.374879 P\n0.979270 0.022916 0.229091 P\n0.459417 0.335988 0.742417 O\n0.424253 0.145729 0.936751 O\n0.944111 0.884789 0.859136 O\n0.735062 0.220943 0.861969 O\n0.903660 0.897072 0.687318 O\n0.200076 0.976660 0.779699 O\n0.481132 0.203964 0.541161 O\n0.485098 0.044326 0.708380 O\n0.447644 0.867145 0.888043 O\n0.134533 0.911621 0.507516 O\n0.810034 0.732914 0.529512 O\n0.903659 0.532906 0.889813 O\n0.587790 0.967178 0.602750 O\n0.965936 0.838618 0.243933 O\n0.688174 0.771187 0.969592 O\n0.369737 0.582588 0.994107 O\n0.049796 0.626908 0.609762 O\n0.921455 0.644170 0.436301 O\n0.015523 0.446959 0.790929 O\n0.444251 0.384089 0.362005 O\n0.232816 0.720399 0.360289 O\n0.026250 0.311036 0.959734 O\n0.397593 0.386316 0.189440 O\n0.300408 0.522114 0.718284 O\n0.696980 0.473285 0.280179 O\n0.592947 0.605012 0.814472 O\n0.981421 0.700155 0.042041 O\n0.766923 0.272005 0.644157 O\n0.555998 0.625253 0.637958 O\n0.985438 0.544646 0.209795 O\n0.071545 0.364273 0.560468 O\n0.947941 0.365222 0.388161 O\n0.640002 0.414004 0.006528 O\n0.318304 0.237782 0.033479 O\n0.051534 0.172506 0.756020 O\n0.402128 0.030619 0.388789 O\n0.094334 0.469349 0.107066 O\n0.193560 0.277004 0.470250 O\n0.872273 0.081030 0.493745 O\n0.548256 0.127419 0.110953 O\n0.511694 0.948991 0.289622 O\n0.522976 0.801420 0.458731 O\n0.797710 0.019724 0.218312 O\n0.088901 0.103633 0.316059 O\n0.266414 0.776346 0.147052 O\n0.061717 0.127948 0.141912 O\n0.570816 0.863048 0.059963 O\n0.548238 0.668159 0.256454 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Na",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P-Sn",
"density": 3.3521858792922066,
"density_atomic": 0.07588493679714775,
"volume": 1001.5162851510285,
"volume_molar": 7.935884266594463,
"formula_full": "Na8 Fe4 Sn4 P12 O48",
"formula_reduced": "Na2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -444.40771342,
"energy_per_atom": -5.847469913421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.40771342,
"band_gap": 0.0322,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5098151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.263000Z",
"spacegroup": 1
},
{
"id": "mp-1184039",
"created_at": "2022-09-04T14:42:48.330560Z",
"structure_string": "Eu2 Pd1 Au1\n1.0\n0.000000 3.706157 3.706157\n3.706157 0.000000 3.706157\n3.706157 3.706157 0.000000\nEu Pd Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Pd",
"Au"
],
"chemical_system": "Au-Eu-Pd",
"density": 9.90515697729878,
"density_atomic": 0.03928787658496185,
"volume": 101.81257801881492,
"volume_molar": 15.328241899194634,
"formula_full": "Eu2 Pd1 Au1",
"formula_reduced": "Eu2PdAu",
"formula_anonymous": "ABC2",
"energy": -31.91790306,
"energy_per_atom": -7.979475765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.91790306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.178131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.648000Z",
"spacegroup": 225
},
{
"id": "mp-972077",
"created_at": "2022-09-04T14:42:48.334434Z",
"structure_string": "Tc1 Ge3\n1.0\n-2.036637 2.036637 3.852709\n2.036637 -2.036637 3.852709\n2.036637 2.036637 -3.852709\nTc Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tc",
"Ge"
],
"chemical_system": "Ge-Tc",
"density": 8.206779417700151,
"density_atomic": 0.0625758177472024,
"volume": 63.922456693405806,
"volume_molar": 9.623750798317348,
"formula_full": "Tc1 Ge3",
"formula_reduced": "TcGe3",
"formula_anonymous": "AB3",
"energy": -22.59910068,
"energy_per_atom": -5.64977517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.59910068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.248000Z",
"spacegroup": 139
},
{
"id": "mp-1104788",
"created_at": "2022-09-04T14:42:48.339922Z",
"structure_string": "Co4 B8 O16\n1.0\n0.001589 -0.000048 4.456338\n-4.487095 2.838568 1.465511\n-4.486636 -8.515040 1.465635\nCo B O\n4 8 16\ndirect\n0.750021 0.329547 0.670498 Co\n0.249979 0.670457 0.329497 Co\n0.750031 0.829407 0.170556 Co\n0.249969 0.170594 0.829443 Co\n0.124266 0.226374 0.147138 B\n0.124224 0.726328 0.647173 B\n0.375801 0.166058 0.460412 B\n0.375748 0.666151 0.960396 B\n0.875774 0.273670 0.352826 B\n0.875734 0.773624 0.852862 B\n0.624252 0.333850 0.039605 B\n0.624201 0.833944 0.539589 B\n0.479172 0.608960 0.100832 O\n0.479129 0.108919 0.600812 O\n0.020836 0.044254 0.245969 O\n0.020897 0.544289 0.745934 O\n0.520870 0.891081 0.399188 O\n0.520827 0.391039 0.899167 O\n0.979104 0.455711 0.254067 O\n0.979165 0.955746 0.754031 O\n0.465621 0.165764 0.112908 O\n0.465687 0.665641 0.612923 O\n0.034297 0.247784 0.473644 O\n0.034344 0.747776 0.973577 O\n0.534314 0.334355 0.387078 O\n0.534379 0.834235 0.887092 O\n0.965655 0.252224 0.026423 O\n0.965703 0.752216 0.526358 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"B",
"O"
],
"chemical_system": "B-Co-O",
"density": 4.228816395949174,
"density_atomic": 0.12332220428793339,
"volume": 227.04751477378267,
"volume_molar": 4.883257475628209,
"formula_full": "Co4 B8 O16",
"formula_reduced": "Co(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -227.4119057,
"energy_per_atom": -8.121853775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.8679057,
"band_gap": 2.0693999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.461000Z",
"spacegroup": 15
},
{
"id": "mp-680639",
"created_at": "2022-09-04T14:42:48.341686Z",
"structure_string": "Cu21 Pd7\n1.0\n3.721247 0.000000 0.000000\n0.000000 3.721247 0.000000\n0.000000 0.000000 25.869544\nCu Pd\n21 7\ndirect\n0.500000 0.500000 0.998605 Cu\n0.500000 0.500000 0.285690 Cu\n0.000000 0.500000 0.639045 Cu\n0.000000 0.500000 0.926163 Cu\n0.500000 0.000000 0.639045 Cu\n0.000000 0.000000 0.568401 Cu\n0.500000 0.000000 0.926163 Cu\n0.500000 0.000000 0.781621 Cu\n0.000000 0.500000 0.357006 Cu\n0.500000 0.000000 0.214225 Cu\n0.000000 0.500000 0.498277 Cu\n0.500000 0.000000 0.070594 Cu\n0.000000 0.500000 0.070594 Cu\n0.000000 0.000000 0.709661 Cu\n0.500000 0.000000 0.357006 Cu\n0.000000 0.500000 0.214225 Cu\n0.500000 0.500000 0.142802 Cu\n0.000000 0.000000 0.853855 Cu\n0.500000 0.000000 0.498277 Cu\n0.000000 0.500000 0.781621 Cu\n0.500000 0.500000 0.428014 Cu\n0.000000 0.000000 0.427865 Pd\n0.000000 0.000000 0.142345 Pd\n0.500000 0.500000 0.710117 Pd\n0.500000 0.500000 0.853902 Pd\n0.500000 0.500000 0.568357 Pd\n0.000000 0.000000 0.998335 Pd\n0.000000 0.000000 0.285889 Pd\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Cu",
"Pd"
],
"chemical_system": "Cu-Pd",
"density": 9.638792291154758,
"density_atomic": 0.07816138794955377,
"volume": 358.23314726795167,
"volume_molar": 7.7047515633764805,
"formula_full": "Cu21 Pd7",
"formula_reduced": "Cu3Pd",
"formula_anonymous": "AB3",
"energy": -125.24096825,
"energy_per_atom": -4.4728917232142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.24096825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002737,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.925000Z",
"spacegroup": 99
},
{
"id": "mp-1173193",
"created_at": "2022-09-04T14:42:47.833637Z",
"structure_string": "Sr8 Y4 Cu11 C1 O28\n1.0\n7.638545 -11.380905 0.000000\n7.638545 11.380905 0.000000\n0.000000 0.000000 3.875790\nSr Y Cu C O\n8 4 11 1 28\ndirect\n0.790785 0.973836 0.500000 Sr\n0.210089 0.026837 0.500000 Sr\n0.026837 0.210089 0.500000 Sr\n0.973836 0.790785 0.500000 Sr\n0.560025 0.737603 0.500000 Sr\n0.444358 0.259831 0.500000 Sr\n0.259831 0.444358 0.500000 Sr\n0.737603 0.560025 0.500000 Sr\n0.621914 0.128996 0.500000 Y\n0.378637 0.869543 0.500000 Y\n0.869543 0.378637 0.500000 Y\n0.128996 0.621914 0.500000 Y\n0.819883 0.180263 0.000000 Cu\n0.180263 0.819883 0.000000 Cu\n0.328224 0.671026 0.000000 Cu\n0.671026 0.328224 0.000000 Cu\n0.999986 0.999986 0.000000 Cu\n0.576672 0.930018 0.000000 Cu\n0.423795 0.068544 0.000000 Cu\n0.068544 0.423795 0.000000 Cu\n0.930018 0.576672 0.000000 Cu\n0.763007 0.763007 0.000000 Cu\n0.240058 0.240058 0.000000 Cu\n0.498235 0.498235 0.000000 C\n0.448677 0.802024 0.000000 O\n0.553454 0.194445 0.000000 O\n0.194445 0.553454 0.000000 O\n0.802024 0.448677 0.000000 O\n0.682015 0.070560 0.000000 O\n0.319264 0.927552 0.000000 O\n0.927552 0.319264 0.000000 O\n0.070560 0.682015 0.000000 O\n0.755670 0.755670 0.500000 O\n0.251135 0.251135 0.500000 O\n0.678601 0.843557 0.000000 O\n0.319526 0.154648 0.000000 O\n0.154648 0.319526 0.000000 O\n0.843557 0.678601 0.000000 O\n0.809066 0.191149 0.500000 O\n0.191149 0.809066 0.500000 O\n0.916670 0.082971 0.000000 O\n0.082971 0.916670 0.000000 O\n0.322277 0.677417 0.500000 O\n0.677417 0.322277 0.500000 O\n0.566032 0.938322 0.500000 O\n0.433950 0.060510 0.500000 O\n0.060510 0.433950 0.500000 O\n0.938322 0.566032 0.500000 O\n0.000591 0.000591 0.500000 O\n0.406546 0.506027 0.000000 O\n0.506027 0.406546 0.000000 O\n0.583978 0.583978 0.000000 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O-Sr-Y",
"density": 5.459583433676477,
"density_atomic": 0.07716594347304156,
"volume": 673.8724061368672,
"volume_molar": 7.8041432385309655,
"formula_full": "Sr8 Y4 Cu11 C1 O28",
"formula_reduced": "Sr8Y4Cu11CO28",
"formula_anonymous": "AB4C8D11E28",
"energy": -351.27396178,
"energy_per_atom": -6.75526849576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.03796178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.116000Z",
"spacegroup": 38
}
]
}