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=decomposes_to&page=11566",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11564",
"results": [
{
"id": "mp-505313",
"created_at": "2022-09-04T14:39:15.976556Z",
"structure_string": "Ba1 Gd2 Co1 O5\n1.0\n-1.891488 2.938663 5.803168\n1.891488 -2.938663 5.803168\n1.891488 2.938663 -5.803168\nBa Gd Co O\n1 2 1 5\ndirect\n0.000000 0.500000 0.500000 Ba\n0.702718 0.702718 0.000000 Gd\n0.297282 0.297282 0.000000 Gd\n0.500000 0.000000 0.500000 Co\n0.406630 0.147395 0.259234 O\n0.593370 0.852605 0.740766 O\n0.111839 0.852605 0.259234 O\n0.888161 0.147395 0.740766 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Gd-O",
"density": 7.602905756726219,
"density_atomic": 0.06975317803968172,
"volume": 129.0263791978053,
"volume_molar": 8.633500192025773,
"formula_full": "Ba1 Gd2 Co1 O5",
"formula_reduced": "BaGd2CoO5",
"formula_anonymous": "ABC2D5",
"energy": -89.72119,
"energy_per_atom": -9.969021111111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.64819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.324000Z",
"spacegroup": 71
},
{
"id": "mp-1184875",
"created_at": "2022-09-04T14:39:15.979977Z",
"structure_string": "K3 Ir1\n1.0\n-2.750206 2.750206 4.218155\n2.750206 -2.750206 4.218155\n2.750206 2.750206 -4.218155\nK Ir\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Ir"
],
"chemical_system": "Ir-K",
"density": 4.027295276476897,
"density_atomic": 0.031343465689569014,
"volume": 127.6183061444665,
"volume_molar": 19.213385078868754,
"formula_full": "K3 Ir1",
"formula_reduced": "K3Ir",
"formula_anonymous": "AB3",
"energy": -9.27796586,
"energy_per_atom": -2.319491465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.27796586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.884000Z",
"spacegroup": 139
},
{
"id": "mp-1093706",
"created_at": "2022-09-04T14:39:15.987293Z",
"structure_string": "Hf1 Sc1 Ni2\n1.0\n-4.703649 5.279767 7.200028\n4.703649 -5.279767 7.200028\n4.703649 5.279767 -7.200028\nHf Sc Ni\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.261421 0.261421 Ni\n0.000000 0.738579 0.738579 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Sc",
"Ni"
],
"chemical_system": "Hf-Ni-Sc",
"density": 0.7913097700467111,
"density_atomic": 0.0055926308172336925,
"volume": 715.2268995968766,
"volume_molar": 107.67992661776944,
"formula_full": "Hf1 Sc1 Ni2",
"formula_reduced": "HfScNi2",
"formula_anonymous": "ABC2",
"energy": -17.4150317,
"energy_per_atom": -4.353757925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.4150317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1794714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.635000Z",
"spacegroup": 71
},
{
"id": "mp-1245066",
"created_at": "2022-09-04T14:39:15.990032Z",
"structure_string": "Ti68 O34\n1.0\n10.575723 0.181937 0.116358\n0.179643 11.244273 -0.055250\n0.118405 -0.053362 11.554543\nTi O\n68 34\ndirect\n0.253273 0.773626 0.239864 Ti\n0.731699 0.112145 0.813613 Ti\n0.969578 0.666840 0.360027 Ti\n0.694994 0.385819 0.780092 Ti\n0.943413 0.235455 0.888435 Ti\n0.703291 0.914994 0.041670 Ti\n0.068721 0.927363 0.344872 Ti\n0.045600 0.224896 0.086101 Ti\n0.287302 0.861093 0.490877 Ti\n0.490451 0.005627 0.890297 Ti\n0.712424 0.612984 0.396443 Ti\n0.551635 0.820916 0.234593 Ti\n0.437802 0.304378 0.208394 Ti\n0.800318 0.839518 0.326572 Ti\n0.303953 0.385772 0.512937 Ti\n0.020922 0.895399 0.559895 Ti\n0.659352 0.414349 0.204186 Ti\n0.134534 0.993278 0.137881 Ti\n0.850675 0.655670 0.895786 Ti\n0.013402 0.157604 0.475015 Ti\n0.960056 0.970186 0.958706 Ti\n0.194902 0.794258 0.970928 Ti\n0.866257 0.023214 0.200392 Ti\n0.037877 0.561986 0.008443 Ti\n0.925041 0.293963 0.666936 Ti\n0.539396 0.256686 0.957073 Ti\n0.337537 0.005166 0.293492 Ti\n0.780235 0.071876 0.562122 Ti\n0.904842 0.251208 0.284134 Ti\n0.302633 0.661835 0.647303 Ti\n0.823765 0.414425 0.998090 Ti\n0.238875 0.102377 0.575047 Ti\n0.554799 0.257569 0.608357 Ti\n0.257630 0.919354 0.727872 Ti\n0.141068 0.477184 0.766299 Ti\n0.782787 0.365350 0.491601 Ti\n0.887372 0.467234 0.261899 Ti\n0.246057 0.368021 0.996792 Ti\n0.522913 0.956752 0.650729 Ti\n0.656464 0.200359 0.352362 Ti\n0.155551 0.529462 0.207736 Ti\n0.424604 0.174633 0.426992 Ti\n0.546349 0.432008 0.428575 Ti\n0.070467 0.749041 0.766556 Ti\n0.426048 0.471030 0.795385 Ti\n-0.001034 0.788337 0.147704 Ti\n0.541112 0.709650 0.021117 Ti\n0.555700 0.073434 0.166143 Ti\n0.019852 0.079825 0.712317 Ti\n0.768274 0.182332 0.069849 Ti\n0.194127 0.058130 0.921975 Ti\n0.627242 0.568284 0.624396 Ti\n0.216684 0.611914 0.417457 Ti\n0.477273 0.474026 0.035086 Ti\n0.846011 0.912070 0.739237 Ti\n0.478627 0.697195 0.456509 Ti\n0.035453 0.422888 0.460705 Ti\n0.359442 0.203720 0.783972 Ti\n0.179471 0.232143 0.290015 Ti\n0.651384 0.802560 0.802918 Ti\n0.444382 0.576955 0.244565 Ti\n0.564321 0.957902 0.413654 Ti\n0.909547 0.584121 0.627686 Ti\n0.414038 0.752427 0.831840 Ti\n0.747921 0.788772 0.560219 Ti\n0.322341 0.152233 0.079784 Ti\n0.777592 0.647395 0.143599 Ti\n0.380145 0.902126 0.065181 Ti\n0.163542 0.679364 0.095290 O\n0.323412 0.464242 0.139795 O\n0.737746 0.669961 0.708862 O\n0.684226 0.948566 0.238981 O\n0.516949 0.306686 0.779908 O\n0.458277 0.594460 0.911357 O\n0.049800 0.604467 0.501801 O\n0.414452 0.733723 0.151081 O\n0.362122 0.232681 0.597638 O\n0.177382 0.796978 0.622482 O\n0.608399 0.564683 0.116278 O\n0.027771 0.433086 0.638407 O\n0.200034 0.100828 0.405970 O\n0.286788 0.491360 0.655081 O\n0.321491 0.913238 0.893489 O\n0.206701 0.101756 0.750924 O\n0.630172 0.083689 0.987362 O\n0.018575 0.380614 0.973986 O\n0.924503 0.768514 0.638036 O\n0.743890 0.269041 0.911368 O\n0.740022 0.241683 0.658585 O\n0.001774 0.584861 0.817111 O\n0.263106 0.357702 0.826909 O\n0.710435 0.748740 0.967332 O\n0.827188 0.184863 0.429064 O\n0.417485 0.849742 0.361937 O\n0.056929 0.361994 0.234013 O\n0.385846 0.531207 0.417775 O\n0.027829 0.107263 0.246434 O\n0.924063 0.819556 0.865442 O\n0.971966 0.605454 0.184768 O\n0.329932 0.312598 0.354618 O\n0.753854 0.512909 0.874321 O\n0.588325 0.106358 0.509075 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.5929927241882345,
"density_atomic": 0.074265122257828,
"volume": 1373.4576460519943,
"volume_molar": 8.108975757277813,
"formula_full": "Ti68 O34",
"formula_reduced": "Ti2O",
"formula_anonymous": "AB2",
"energy": -879.7818061499999,
"energy_per_atom": -8.625311824999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -856.42380615,
"band_gap": 0.0042999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.729000Z",
"spacegroup": 1
},
{
"id": "mp-757172",
"created_at": "2022-09-04T14:39:16.002965Z",
"structure_string": "Na6 Sn2 P2 C2 O14\n1.0\n7.170568 0.000000 0.000000\n0.000000 5.296376 0.000000\n0.000000 0.339158 9.424734\nNa Sn P C O\n6 2 2 2 14\ndirect\n0.250000 0.777705 0.917160 Na\n0.004308 0.240181 0.750250 Na\n0.495692 0.240181 0.750250 Na\n0.504308 0.759819 0.249750 Na\n0.995692 0.759819 0.249750 Na\n0.750000 0.222295 0.082840 Na\n0.750000 0.764174 0.628894 Sn\n0.250000 0.235826 0.371106 Sn\n0.250000 0.723337 0.605013 P\n0.750000 0.276663 0.394987 P\n0.750000 0.732541 0.945529 C\n0.250000 0.267459 0.054471 C\n0.250000 0.257232 0.918301 O\n0.750000 0.944628 0.868022 O\n0.750000 0.515232 0.884237 O\n0.077150 0.829893 0.684133 O\n0.422850 0.829893 0.684133 O\n0.250000 0.431677 0.616770 O\n0.750000 0.190941 0.557429 O\n0.250000 0.809059 0.442571 O\n0.750000 0.568323 0.383230 O\n0.577150 0.170107 0.315867 O\n0.922850 0.170107 0.315867 O\n0.250000 0.484768 0.115763 O\n0.250000 0.055372 0.131978 O\n0.750000 0.742768 0.081699 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Sn",
"density": 3.179365733478521,
"density_atomic": 0.07263933818369855,
"volume": 357.93277651082485,
"volume_molar": 8.290467549099265,
"formula_full": "Na6 Sn2 P2 C2 O14",
"formula_reduced": "Na3SnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -172.55788873,
"energy_per_atom": -6.636841874230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.93988873,
"band_gap": 3.1036000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.395000Z",
"spacegroup": 11
},
{
"id": "mp-1204426",
"created_at": "2022-09-04T14:39:16.005905Z",
"structure_string": "Eu32 C16 N32 F40\n1.0\n16.163687 0.000000 0.000000\n0.000000 16.163687 0.000000\n0.000000 0.000000 6.538396\nEu C N F\n32 16 32 40\ndirect\n0.662896 0.087870 0.508153 Eu\n0.162896 0.412130 0.991847 Eu\n0.337104 0.912130 0.508153 Eu\n0.837104 0.587870 0.991847 Eu\n0.912130 0.662896 0.491847 Eu\n0.587870 0.162896 0.008153 Eu\n0.087870 0.337104 0.491847 Eu\n0.412130 0.837104 0.008153 Eu\n0.580701 0.831286 0.511214 Eu\n0.080701 0.668714 0.988786 Eu\n0.419299 0.168714 0.511214 Eu\n0.919299 0.331286 0.988786 Eu\n0.168714 0.580701 0.488786 Eu\n0.331286 0.080701 0.011214 Eu\n0.831286 0.419299 0.488786 Eu\n0.668714 0.919299 0.011214 Eu\n0.831609 0.079744 0.007609 Eu\n0.331609 0.420256 0.492391 Eu\n0.168391 0.920256 0.007609 Eu\n0.668391 0.579744 0.492391 Eu\n0.920256 0.831609 0.992391 Eu\n0.579744 0.331609 0.507609 Eu\n0.079744 0.168391 0.992391 Eu\n0.420256 0.668391 0.507609 Eu\n0.923353 0.175954 0.486804 Eu\n0.423353 0.324046 0.013196 Eu\n0.076647 0.824046 0.486804 Eu\n0.576647 0.675954 0.013196 Eu\n0.824046 0.923353 0.513196 Eu\n0.675954 0.423353 0.986804 Eu\n0.175954 0.076647 0.513196 Eu\n0.324046 0.576647 0.986804 Eu\n0.500000 0.000000 0.792020 C\n0.000000 0.500000 0.707980 C\n0.000000 0.500000 0.207980 C\n0.500000 0.000000 0.292020 C\n0.747497 0.250473 0.776792 C\n0.247497 0.249527 0.723208 C\n0.252503 0.749527 0.776792 C\n0.752503 0.750473 0.723208 C\n0.749527 0.747497 0.223208 C\n0.750473 0.247497 0.276792 C\n0.250473 0.252503 0.223208 C\n0.249527 0.752503 0.276792 C\n0.000000 0.000000 0.236789 C\n0.500000 0.500000 0.263211 C\n0.000000 0.000000 0.763211 C\n0.500000 0.500000 0.736789 C\n0.825483 0.262195 0.259931 N\n0.325483 0.237805 0.240069 N\n0.174517 0.737805 0.259931 N\n0.674517 0.762195 0.240069 N\n0.737805 0.825483 0.740069 N\n0.762195 0.325483 0.759931 N\n0.262195 0.174517 0.740069 N\n0.237805 0.674517 0.759931 N\n0.988040 0.075600 0.234168 N\n0.488040 0.424400 0.265832 N\n0.011960 0.924400 0.234168 N\n0.511960 0.575600 0.265832 N\n0.924400 0.988040 0.765832 N\n0.575600 0.488040 0.734168 N\n0.075600 0.011960 0.765832 N\n0.424400 0.511960 0.734168 N\n0.574679 0.016846 0.793699 N\n0.074679 0.483154 0.706301 N\n0.425321 0.983154 0.793699 N\n0.925321 0.516846 0.706301 N\n0.983154 0.574679 0.206301 N\n0.516846 0.074679 0.293699 N\n0.016846 0.425321 0.206301 N\n0.483154 0.925321 0.293699 N\n0.732662 0.176009 0.796512 N\n0.232662 0.323991 0.703488 N\n0.267338 0.823991 0.796512 N\n0.767338 0.676009 0.703488 N\n0.823991 0.732662 0.203488 N\n0.676009 0.232662 0.296512 N\n0.176009 0.267338 0.203488 N\n0.323991 0.767338 0.296512 N\n0.000788 0.251368 0.238528 F\n0.500788 0.248632 0.261472 F\n0.999212 0.748632 0.238528 F\n0.499212 0.751368 0.261472 F\n0.748632 0.000788 0.761472 F\n0.751368 0.500788 0.738528 F\n0.251368 0.999212 0.761472 F\n0.248632 0.499212 0.738528 F\n0.928816 0.182823 0.865406 F\n0.428816 0.317177 0.634594 F\n0.071184 0.817177 0.865406 F\n0.571184 0.682823 0.634594 F\n0.817177 0.928816 0.134594 F\n0.682823 0.428816 0.365406 F\n0.182823 0.071184 0.134594 F\n0.317177 0.571184 0.365406 F\n0.562247 0.189164 0.631132 F\n0.062247 0.310836 0.868868 F\n0.437753 0.810836 0.631132 F\n0.937753 0.689164 0.868868 F\n0.810836 0.562247 0.368868 F\n0.689164 0.062247 0.131132 F\n0.189164 0.437753 0.368868 F\n0.310836 0.937753 0.131132 F\n0.673431 0.938587 0.397102 F\n0.173431 0.561413 0.102898 F\n0.326569 0.061413 0.397102 F\n0.826569 0.438587 0.102898 F\n0.061413 0.673431 0.602898 F\n0.438587 0.173431 0.897102 F\n0.938587 0.326569 0.602898 F\n0.561413 0.826569 0.897102 F\n0.815583 0.075162 0.402410 F\n0.315583 0.424838 0.097590 F\n0.184417 0.924838 0.402410 F\n0.684417 0.575162 0.097590 F\n0.924838 0.815583 0.597590 F\n0.575162 0.315583 0.902410 F\n0.075162 0.184417 0.597590 F\n0.424838 0.684417 0.902410 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Eu",
"C",
"N",
"F"
],
"chemical_system": "C-Eu-F-N",
"density": 6.088232010852657,
"density_atomic": 0.07024722321859372,
"volume": 1708.2525757151527,
"volume_molar": 8.572781220491008,
"formula_full": "Eu32 C16 N32 F40",
"formula_reduced": "Eu4C2N4F5",
"formula_anonymous": "A2B4C4D5",
"energy": -1122.82536692,
"energy_per_atom": -9.356878057666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1092.79336692,
"band_gap": 0.1623999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 216.2979599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.630000Z",
"spacegroup": 114
},
{
"id": "mp-558330",
"created_at": "2022-09-04T14:39:16.009958Z",
"structure_string": "I8 Cl8 O8 F8\n1.0\n7.276021 0.000000 0.000000\n0.000000 8.088115 0.000000\n0.000000 1.052270 13.039502\nI Cl O F\n8 8 8 8\ndirect\n0.396503 0.321065 0.588346 I\n0.451078 0.644358 0.776877 I\n0.548922 0.355642 0.223123 I\n0.048922 0.144358 0.776877 I\n0.896503 0.178935 0.411654 I\n0.951078 0.855642 0.223123 I\n0.603497 0.678935 0.411654 I\n0.103497 0.821065 0.588346 I\n0.237034 0.959820 0.157267 Cl\n0.120391 0.285265 0.924406 Cl\n0.379609 0.785265 0.924406 Cl\n0.620391 0.214735 0.075594 Cl\n0.262966 0.459820 0.157267 Cl\n0.737034 0.540180 0.842733 Cl\n0.879609 0.714735 0.075594 Cl\n0.762966 0.040180 0.842733 Cl\n0.974884 0.967598 0.389954 O\n0.474884 0.532402 0.610046 O\n0.344378 0.235611 0.718572 O\n0.155622 0.735611 0.718572 O\n0.025116 0.032402 0.610046 O\n0.525116 0.467598 0.389954 O\n0.844378 0.264389 0.281428 O\n0.655622 0.764389 0.281428 O\n0.857391 0.585281 0.424128 F\n0.642609 0.085281 0.424128 F\n0.847286 0.747708 0.609036 F\n0.152714 0.252292 0.390964 F\n0.357391 0.914719 0.575872 F\n0.347286 0.752292 0.390964 F\n0.142609 0.414719 0.575872 F\n0.652714 0.247708 0.609036 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"I",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-I-O",
"density": 3.4165324710853526,
"density_atomic": 0.04170111925663377,
"volume": 767.3654945103056,
"volume_molar": 14.441196944712711,
"formula_full": "I8 Cl8 O8 F8",
"formula_reduced": "IClOF",
"formula_anonymous": "ABCD",
"energy": -111.97352232,
"energy_per_atom": -3.4991725725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.78152232,
"band_gap": 1.7840000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.181000Z",
"spacegroup": 14
},
{
"id": "mp-1020181",
"created_at": "2022-09-04T14:39:16.016867Z",
"structure_string": "Na4 Zn2 B12 O22\n1.0\n3.741710 5.447984 0.000000\n-3.741710 5.447984 0.000000\n0.000000 4.382328 10.768825\nNa Zn B O\n4 2 12 22\ndirect\n0.265286 0.442688 0.534422 Na\n0.442688 0.265286 0.034422 Na\n0.734714 0.557312 0.465578 Na\n0.557312 0.734714 0.965578 Na\n0.131819 0.868181 0.750000 Zn\n0.868181 0.131819 0.250000 Zn\n0.787536 0.740159 0.654113 B\n0.740159 0.787536 0.154113 B\n0.892831 0.294024 0.987845 B\n0.294024 0.892831 0.487845 B\n0.907989 0.324705 0.765734 B\n0.324705 0.907989 0.265734 B\n0.675295 0.092011 0.734266 B\n0.092011 0.675295 0.234266 B\n0.107169 0.705976 0.012155 B\n0.705976 0.107169 0.512155 B\n0.259841 0.212464 0.845887 B\n0.212464 0.259841 0.345887 B\n0.746073 0.838313 0.750211 O\n0.838313 0.746073 0.250211 O\n0.790475 0.372825 0.888672 O\n0.372825 0.790475 0.388672 O\n0.852120 0.516190 0.662489 O\n0.516190 0.852120 0.162489 O\n0.126523 0.229947 0.965620 O\n0.229947 0.126523 0.465620 O\n0.770053 0.873477 0.534380 O\n0.873477 0.770053 0.034380 O\n0.868641 0.131359 0.750000 O\n0.131359 0.868641 0.250000 O\n0.286163 0.761510 0.603224 O\n0.761510 0.286163 0.103224 O\n0.161687 0.253927 0.749789 O\n0.253927 0.161687 0.249789 O\n0.483810 0.147880 0.837511 O\n0.147880 0.483810 0.337511 O\n0.238490 0.713837 0.896776 O\n0.713837 0.238490 0.396776 O\n0.627175 0.209525 0.611328 O\n0.209525 0.627175 0.111328 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Zn",
"B",
"O"
],
"chemical_system": "B-Na-O-Zn",
"density": 2.664546416875838,
"density_atomic": 0.0911078353226016,
"volume": 439.04017539616586,
"volume_molar": 6.609904338827,
"formula_full": "Na4 Zn2 B12 O22",
"formula_reduced": "Na2ZnB6O11",
"formula_anonymous": "AB2C6D11",
"energy": -304.29478163,
"energy_per_atom": -7.60736954075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.18078163,
"band_gap": 4.7511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.214000Z",
"spacegroup": 15
},
{
"id": "mp-693620",
"created_at": "2022-09-04T14:39:16.021384Z",
"structure_string": "K2 Ca4 Be4 Al2 Si24 O60\n1.0\n5.242441 -9.074149 0.000000\n5.242441 9.074149 0.000000\n0.000000 0.000000 14.094663\nK Ca Be Al Si O\n2 4 4 2 24 60\ndirect\n0.000000 0.000000 0.750180 K\n0.000000 0.000000 0.250180 K\n0.325349 0.649923 0.249858 Ca\n0.350077 0.674651 0.749858 Ca\n0.674651 0.350077 0.249858 Ca\n0.649923 0.325349 0.749858 Ca\n0.500000 0.000000 0.749357 Be\n0.000000 0.500000 0.249357 Be\n0.500000 0.500000 0.250303 Be\n0.500000 0.500000 0.750303 Be\n0.500000 0.000000 0.250328 Al\n0.000000 0.500000 0.750328 Al\n0.259496 0.343453 0.611595 Si\n0.254867 0.337747 0.389186 Si\n0.082125 0.334850 0.891946 Si\n0.082156 0.334761 0.112856 Si\n0.656547 0.740504 0.111595 Si\n0.662253 0.745133 0.889186 Si\n0.665150 0.917875 0.391946 Si\n0.665239 0.917844 0.612856 Si\n0.745668 0.082217 0.107799 Si\n0.741082 0.083313 0.886578 Si\n0.082217 0.745668 0.607799 Si\n0.083313 0.741082 0.386578 Si\n0.917783 0.254332 0.607799 Si\n0.916687 0.258918 0.386578 Si\n0.254332 0.917783 0.107799 Si\n0.258918 0.916687 0.886578 Si\n0.334850 0.082125 0.391946 Si\n0.334761 0.082156 0.612856 Si\n0.343453 0.259496 0.111595 Si\n0.337747 0.254867 0.889186 Si\n0.917844 0.665239 0.112856 Si\n0.917875 0.665150 0.891946 Si\n0.740504 0.656547 0.611595 Si\n0.745133 0.662253 0.389186 Si\n0.196779 0.273791 0.132142 O\n0.190228 0.268535 0.870430 O\n0.293133 0.390091 0.499793 O\n0.084472 0.288863 0.631992 O\n0.079187 0.276567 0.368879 O\n0.358571 0.469046 0.318182 O\n0.361970 0.476856 0.681740 O\n0.095287 0.386113 0.001911 O\n0.523144 0.638030 0.181740 O\n0.530954 0.641429 0.818182 O\n0.609909 0.706867 0.999793 O\n0.123046 0.475233 0.822985 O\n0.110068 0.467544 0.182400 O\n0.726209 0.803221 0.632142 O\n0.731465 0.809772 0.370430 O\n0.711137 0.915528 0.131992 O\n0.723433 0.920813 0.868879 O\n0.115081 0.638634 0.317121 O\n0.613887 0.904713 0.501911 O\n0.123644 0.647411 0.677668 O\n0.524767 0.876954 0.322985 O\n0.532456 0.889932 0.682400 O\n0.798814 0.083411 0.365812 O\n0.812351 0.079560 0.630727 O\n0.100035 0.708797 0.498312 O\n0.352589 0.876356 0.177668 O\n0.361366 0.884919 0.817121 O\n0.708797 0.100035 0.998312 O\n0.920440 0.187649 0.130727 O\n0.916589 0.201186 0.865812 O\n0.083411 0.798814 0.865812 O\n0.079560 0.812351 0.130727 O\n0.291203 0.899965 0.998312 O\n0.647411 0.123644 0.177668 O\n0.638634 0.115081 0.817121 O\n0.899965 0.291203 0.498312 O\n0.201186 0.916589 0.365812 O\n0.187649 0.920440 0.630727 O\n0.475233 0.123046 0.322985 O\n0.467544 0.110068 0.682400 O\n0.884919 0.361366 0.317121 O\n0.386113 0.095287 0.501911 O\n0.876356 0.352589 0.677668 O\n0.288863 0.084472 0.131992 O\n0.276567 0.079187 0.868879 O\n0.268535 0.190228 0.370430 O\n0.273791 0.196779 0.632142 O\n0.889932 0.532456 0.182400 O\n0.876954 0.524767 0.822985 O\n0.390091 0.293133 0.999793 O\n0.476856 0.361970 0.181740 O\n0.469046 0.358571 0.818182 O\n0.904713 0.613887 0.001911 O\n0.641429 0.530954 0.318182 O\n0.638030 0.523144 0.681740 O\n0.915528 0.711137 0.631992 O\n0.920813 0.723433 0.368879 O\n0.706867 0.609909 0.499793 O\n0.803221 0.726209 0.132142 O\n0.809772 0.731465 0.870430 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"K",
"Ca",
"Be",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Be-Ca-K-O-Si",
"density": 2.430203652886612,
"density_atomic": 0.0715891297702926,
"volume": 1340.985709814246,
"volume_molar": 8.412088230885315,
"formula_full": "K2 Ca4 Be4 Al2 Si24 O60",
"formula_reduced": "KCa2Be2Al(Si2O5)6",
"formula_anonymous": "ABC2D2E12F30",
"energy": -775.6688032500001,
"energy_per_atom": -8.0798833671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.44880325,
"band_gap": 4.869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.072000Z",
"spacegroup": 37
},
{
"id": "mp-754645",
"created_at": "2022-09-04T14:39:16.022782Z",
"structure_string": "Mg4 Cl8 O4\n1.0\n6.401283 0.000000 0.000000\n0.000000 7.707244 0.000000\n0.000000 3.389704 7.810619\nMg Cl O\n4 8 4\ndirect\n0.814073 0.315174 0.864900 Mg\n0.685927 0.815174 0.864900 Mg\n0.314073 0.184826 0.135100 Mg\n0.185927 0.684826 0.135100 Mg\n0.254786 0.365720 0.756713 Cl\n0.245214 0.865720 0.756713 Cl\n0.736332 0.636638 0.695058 Cl\n0.763668 0.136638 0.695058 Cl\n0.236332 0.863362 0.304942 Cl\n0.263668 0.363362 0.304942 Cl\n0.754786 0.134280 0.243287 Cl\n0.745214 0.634280 0.243287 Cl\n0.611626 0.207355 0.057949 O\n0.888374 0.707355 0.057949 O\n0.111626 0.292645 0.942051 O\n0.388374 0.792645 0.942051 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O",
"density": 1.9169152040028397,
"density_atomic": 0.041521056259049706,
"volume": 385.34665159229246,
"volume_molar": 14.503823608021646,
"formula_full": "Mg4 Cl8 O4",
"formula_reduced": "MgCl2O",
"formula_anonymous": "ABC2",
"energy": -64.03757939,
"energy_per_atom": -4.002348711875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.28957939,
"band_gap": 2.3001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.113000Z",
"spacegroup": 14
},
{
"id": "mp-1202388",
"created_at": "2022-09-04T14:39:16.030308Z",
"structure_string": "H28 C8 N16 Cl4 O20\n1.0\n9.917289 0.000000 0.000000\n0.000000 8.192053 0.000000\n0.000000 2.754859 9.450409\nH C N Cl O\n28 8 16 4 20\ndirect\n0.141947 0.167015 0.509228 H\n0.641947 0.832985 0.990772 H\n0.858053 0.832985 0.490772 H\n0.358053 0.167015 0.009228 H\n0.174574 0.915243 0.273266 H\n0.674574 0.084757 0.226734 H\n0.825426 0.084757 0.726734 H\n0.325426 0.915243 0.773266 H\n0.022676 0.309902 0.155569 H\n0.522676 0.690098 0.344431 H\n0.977324 0.690098 0.844431 H\n0.477324 0.309902 0.655569 H\n0.069129 0.124345 0.114733 H\n0.569129 0.875655 0.385267 H\n0.930871 0.875655 0.885267 H\n0.430871 0.124345 0.614733 H\n0.074982 0.343481 0.378957 H\n0.574982 0.656519 0.121043 H\n0.925018 0.656519 0.621043 H\n0.425018 0.343481 0.878957 H\n0.224137 0.663485 0.419781 H\n0.724137 0.336515 0.080219 H\n0.775863 0.336515 0.580219 H\n0.275863 0.663485 0.919781 H\n0.282101 0.644681 0.591580 H\n0.782101 0.355319 0.908420 H\n0.717899 0.355319 0.408420 H\n0.217899 0.644681 0.091580 H\n0.106574 0.127772 0.319199 C\n0.606574 0.872228 0.180801 C\n0.893426 0.872228 0.680801 C\n0.393426 0.127772 0.819199 C\n0.211958 0.878943 0.488353 C\n0.711958 0.121057 0.011647 C\n0.788042 0.121057 0.511647 C\n0.288042 0.878943 0.988353 C\n0.159463 0.967437 0.355537 N\n0.659463 0.032563 0.144463 N\n0.840537 0.032563 0.644463 N\n0.340537 0.967437 0.855537 N\n0.098135 0.217063 0.412797 N\n0.598135 0.782937 0.087203 N\n0.901865 0.782937 0.587203 N\n0.401865 0.217063 0.912797 N\n0.250155 0.719363 0.496197 N\n0.750155 0.280637 0.003803 N\n0.749845 0.280637 0.503803 N\n0.249845 0.719363 0.996197 N\n0.060841 0.189928 0.187956 N\n0.560841 0.810072 0.312044 N\n0.939159 0.810072 0.812044 N\n0.439159 0.189928 0.687956 N\n0.445401 0.344694 0.283938 Cl\n0.945401 0.655306 0.216062 Cl\n0.554599 0.655306 0.716062 Cl\n0.054599 0.344694 0.783938 Cl\n0.399413 0.457576 0.366474 O\n0.899413 0.542424 0.133526 O\n0.600587 0.542424 0.633526 O\n0.100587 0.457576 0.866474 O\n0.457300 0.171062 0.374526 O\n0.957300 0.828938 0.125474 O\n0.542700 0.828938 0.625474 O\n0.042700 0.171062 0.874526 O\n0.221436 0.944868 0.588201 O\n0.721436 0.055132 0.911799 O\n0.778564 0.055132 0.411799 O\n0.278564 0.944868 0.088201 O\n0.580681 0.404176 0.225230 O\n0.080681 0.595824 0.274770 O\n0.419319 0.595824 0.774770 O\n0.919319 0.404176 0.725230 O\n0.352043 0.351163 0.168701 O\n0.852043 0.648837 0.331299 O\n0.647957 0.648837 0.831299 O\n0.147957 0.351163 0.668701 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.7523187739566426,
"density_atomic": 0.09898679551637198,
"volume": 767.7791730052513,
"volume_molar": 6.083781911097389,
"formula_full": "H28 C8 N16 Cl4 O20",
"formula_reduced": "H7C2N4ClO5",
"formula_anonymous": "AB2C4D5E7",
"energy": -455.28072285,
"energy_per_atom": -5.990535826973685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.76472285,
"band_gap": 4.9342,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.677000Z",
"spacegroup": 14
},
{
"id": "mp-973850",
"created_at": "2022-09-04T14:39:16.032315Z",
"structure_string": "Ho5 Ga15\n1.0\n12.022359 -3.044820 0.000000\n12.022359 3.044820 0.000000\n11.251218 0.000000 5.217099\nHo Ga\n5 15\ndirect\n0.130666 0.130666 0.130666 Ho\n0.869334 0.869334 0.869334 Ho\n0.400016 0.400016 0.400016 Ho\n0.599984 0.599984 0.599984 Ho\n0.000000 0.000000 0.000000 Ho\n0.436718 0.880784 0.880784 Ga\n0.880784 0.880784 0.436718 Ga\n0.880784 0.436718 0.880784 Ga\n0.119216 0.563282 0.119216 Ga\n0.119216 0.119216 0.563282 Ga\n0.563282 0.119216 0.119216 Ga\n0.132356 0.635035 0.635035 Ga\n0.635035 0.635035 0.132356 Ga\n0.635035 0.132356 0.635035 Ga\n0.364965 0.867644 0.364965 Ga\n0.364965 0.364965 0.867644 Ga\n0.867644 0.364965 0.364965 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ho",
"Ga"
],
"chemical_system": "Ga-Ho",
"density": 8.131967438269204,
"density_atomic": 0.052362407486779054,
"volume": 381.95340817837274,
"volume_molar": 11.50088593905948,
"formula_full": "Ho5 Ga15",
"formula_reduced": "HoGa3",
"formula_anonymous": "AB3",
"energy": -78.73643165,
"energy_per_atom": -3.9368215825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.73643165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.327000Z",
"spacegroup": 166
}
]
}