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=-formation_energy&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12179",
"results": [
{
"id": "mp-561410",
"created_at": "2022-09-04T14:47:40.688649Z",
"structure_string": "Li2 Fe2 Mo2 Cl2 O8\n1.0\n5.108130 0.000000 -0.148588\n0.000000 7.009731 0.000000\n0.029359 0.000000 7.188946\nLi Fe Mo Cl O\n2 2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.182749 0.250000 0.249142 Fe\n0.817251 0.750000 0.750858 Fe\n0.000573 0.750000 0.261859 Mo\n0.999427 0.250000 0.738141 Mo\n0.311507 0.750000 0.725116 Cl\n0.688493 0.250000 0.274884 Cl\n0.154485 0.250000 0.960290 O\n0.250608 0.250000 0.564286 O\n0.845515 0.750000 0.039710 O\n0.795558 0.459685 0.710037 O\n0.795558 0.040315 0.710037 O\n0.749392 0.750000 0.435714 O\n0.204442 0.540315 0.289963 O\n0.204442 0.959685 0.289963 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Li-Mo-O",
"density": 3.330549298794052,
"density_atomic": 0.06214982052560414,
"volume": 257.4424168032538,
"volume_molar": 9.689715447398648,
"formula_full": "Li2 Fe2 Mo2 Cl2 O8",
"formula_reduced": "LiFeMoClO4",
"formula_anonymous": "ABCDE4",
"energy": -117.03794529,
"energy_per_atom": -7.314871580625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.39794529,
"band_gap": 2.6161,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.361000Z",
"spacegroup": 11
},
{
"id": "mp-1518037",
"created_at": "2022-09-04T14:47:40.736401Z",
"structure_string": "Ba2 Eu2 Nb2 Sb2 O12\n1.0\n5.974086 0.013715 0.021835\n0.014875 6.001405 -0.025535\n0.031943 -0.035568 8.457982\nBa Eu Nb Sb O\n2 2 2 2 12\ndirect\n0.995789 0.027389 0.250374 Ba\n0.004211 0.972611 0.749626 Ba\n0.509567 0.537898 0.253636 Eu\n0.490433 0.462102 0.746364 Eu\n0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.201148 0.232912 0.960939 O\n0.308203 0.724121 0.545214 O\n0.798852 0.767088 0.039061 O\n0.691797 0.275879 0.454786 O\n0.268273 0.698706 0.948270 O\n0.231318 0.202542 0.530877 O\n0.731727 0.301294 0.051730 O\n0.768682 0.797458 0.469123 O\n0.435394 0.960391 0.265735 O\n0.093955 0.498627 0.232849 O\n0.564606 0.039609 0.734265 O\n0.906045 0.501373 0.767151 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Nb",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-Nb-O-Sb",
"density": 6.5708566715589525,
"density_atomic": 0.0659561204924617,
"volume": 303.23190403968425,
"volume_molar": 9.130526045248958,
"formula_full": "Ba2 Eu2 Nb2 Sb2 O12",
"formula_reduced": "BaEuNbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -168.17890314,
"energy_per_atom": -8.408945157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.93490314,
"band_gap": 0.1256000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9977687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.692000Z",
"spacegroup": 2
},
{
"id": "mp-10709",
"created_at": "2022-09-04T14:48:04.382677Z",
"structure_string": "Re1 C1\n1.0\n0.000000 2.181278 2.181278\n2.181278 0.000000 2.181278\n2.181278 2.181278 0.000000\nRe C\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Re",
"C"
],
"chemical_system": "C-Re",
"density": 15.857272041145839,
"density_atomic": 0.09635337745760718,
"volume": 20.75692677072939,
"volume_molar": 6.250056737917232,
"formula_full": "Re1 C1",
"formula_reduced": "ReC",
"formula_anonymous": "AB",
"energy": -19.78022461,
"energy_per_atom": -9.890112305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.78022461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0441617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.297000Z",
"spacegroup": 225
},
{
"id": "mp-31269",
"created_at": "2022-09-04T14:47:40.560453Z",
"structure_string": "Na4 S4 O14\n1.0\n6.885327 0.000000 0.000000\n0.772185 6.884203 0.000000\n3.099086 0.403105 6.235722\nNa S O\n4 4 14\ndirect\n0.775107 0.864224 0.176031 Na\n0.224893 0.135776 0.823969 Na\n0.384687 0.335898 0.243086 Na\n0.615313 0.664102 0.756914 Na\n0.269726 0.840634 0.252248 S\n0.730274 0.159366 0.747752 S\n0.142439 0.639701 0.685114 S\n0.857561 0.360299 0.314886 S\n0.235308 0.447107 0.608817 O\n0.764692 0.552893 0.391183 O\n0.710519 0.243293 0.286874 O\n0.289481 0.756707 0.713126 O\n0.921580 0.643398 0.855485 O\n0.078420 0.356602 0.144515 O\n0.088923 0.758891 0.486840 O\n0.911077 0.241109 0.513160 O\n0.383036 0.988062 0.290288 O\n0.616964 0.011938 0.709712 O\n0.582001 0.326134 0.848616 O\n0.417999 0.673866 0.151384 O\n0.871877 0.083668 0.847237 O\n0.128123 0.916332 0.152763 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.4955892507053528,
"density_atomic": 0.07443165857459438,
"volume": 295.5731528936965,
"volume_molar": 8.090832416376552,
"formula_full": "Na4 S4 O14",
"formula_reduced": "Na2S2O7",
"formula_anonymous": "A2B2C7",
"energy": -136.43893948000002,
"energy_per_atom": -6.201769976363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.82093948,
"band_gap": 5.1013,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.988000Z",
"spacegroup": 2
},
{
"id": "mp-1073484",
"created_at": "2022-09-04T14:47:40.588375Z",
"structure_string": "Mg4 Si8\n1.0\n3.602963 0.000000 0.000000\n0.000000 6.932986 0.000000\n0.000000 2.025198 8.776268\nMg Si\n4 8\ndirect\n0.750000 0.453234 0.858845 Mg\n0.250000 0.546766 0.141155 Mg\n0.750000 0.740375 0.360817 Mg\n0.250000 0.259625 0.639183 Mg\n0.250000 0.972727 0.147321 Si\n0.250000 0.791693 0.865501 Si\n0.750000 0.913633 0.601370 Si\n0.750000 0.344020 0.369226 Si\n0.750000 0.027273 0.852679 Si\n0.750000 0.208307 0.134499 Si\n0.250000 0.086367 0.398630 Si\n0.250000 0.655980 0.630774 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.438290623251259,
"density_atomic": 0.054738292231528374,
"volume": 219.224961371524,
"volume_molar": 11.001696462374,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.038251210000006,
"energy_per_atom": -3.9198542675000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.60625121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.403000Z",
"spacegroup": 11
},
{
"id": "mp-1223015",
"created_at": "2022-09-04T14:47:40.601693Z",
"structure_string": "La1 Ce1 B4 Rh6\n1.0\n0.000000 0.000000 -3.121835\n-2.765519 -4.790019 0.000000\n-8.297674 4.790664 0.000000\nLa Ce B Rh\n1 1 4 6\ndirect\n0.000000 0.499993 0.500000 La\n0.000000 0.999995 0.000000 Ce\n0.000000 0.999952 0.332586 B\n0.000000 0.499977 0.834340 B\n0.000000 0.499977 0.165660 B\n0.000000 0.999952 0.667414 B\n0.500000 0.499991 0.000000 Rh\n0.500000 0.000003 0.500000 Rh\n0.500000 0.248071 0.247409 Rh\n0.500000 0.751910 0.752596 Rh\n0.500000 0.751910 0.247404 Rh\n0.500000 0.248071 0.752591 Rh\n",
"nsites": 12,
"nelements": 4,
"elements": [
"La",
"Ce",
"B",
"Rh"
],
"chemical_system": "B-Ce-La-Rh",
"density": 9.431816194232514,
"density_atomic": 0.0725335539989688,
"volume": 165.44067315618648,
"volume_molar": 8.30255850979757,
"formula_full": "La1 Ce1 B4 Rh6",
"formula_reduced": "LaCe(B2Rh3)2",
"formula_anonymous": "ABC4D6",
"energy": -89.77535307,
"energy_per_atom": -7.481279422499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.77535307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7381519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.382000Z",
"spacegroup": 47
},
{
"id": "mp-19197",
"created_at": "2022-09-04T14:47:40.644793Z",
"structure_string": "Ba6 Cr2 O10\n1.0\n6.536283 0.000000 -3.467397\n-1.839401 6.272128 -3.467397\n0.003151 0.004208 7.900309\nBa Cr O\n6 2 10\ndirect\n0.750001 0.750000 0.500000 Ba\n0.250001 0.250000 0.500000 Ba\n0.180798 0.319197 0.999995 Ba\n0.819197 0.680799 0.999995 Ba\n0.680802 0.180803 0.000005 Ba\n0.319203 0.819201 0.000005 Ba\n0.250000 0.750000 0.500000 Cr\n0.749999 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.020945 0.520946 0.313534 O\n0.707406 0.207406 0.686464 O\n0.979058 0.479057 0.686464 O\n0.207411 0.979053 0.686465 O\n0.479054 0.707412 0.686466 O\n0.792594 0.020942 0.313537 O\n0.520942 0.292594 0.313537 O\n0.292588 0.792588 0.313534 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 5.574575427059088,
"density_atomic": 0.055542699771054325,
"volume": 324.0749922887358,
"volume_molar": 10.842362335326008,
"formula_full": "Ba6 Cr2 O10",
"formula_reduced": "Ba3CrO5",
"formula_anonymous": "AB3C5",
"energy": -129.80528892,
"energy_per_atom": -7.21140494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.93728892,
"band_gap": 1.5029000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.731000Z",
"spacegroup": 140
},
{
"id": "mp-1521375",
"created_at": "2022-09-04T14:47:40.749971Z",
"structure_string": "Ba1 Sr1 Mn4 O12\n1.0\n5.465083 0.000000 0.000000\n0.000000 5.465083 -0.000000\n-0.000000 -0.000000 7.713193\nBa Sr Mn O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.747965 Mn\n-0.000000 0.500000 0.252035 Mn\n0.500000 -0.000000 0.747965 Mn\n0.500000 0.000000 0.252035 Mn\n0.244210 0.244210 0.743315 O\n0.244210 0.244210 0.256685 O\n0.755790 0.755790 0.743315 O\n0.755790 0.755790 0.256685 O\n0.755790 0.244210 0.743315 O\n0.755790 0.244210 0.256685 O\n0.244210 0.755790 0.743315 O\n0.244210 0.755790 0.256685 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr",
"density": 4.589345502438293,
"density_atomic": 0.07813484994535846,
"volume": 230.37095499111885,
"volume_molar": 7.707368433178568,
"formula_full": "Ba1 Sr1 Mn4 O12",
"formula_reduced": "BaSrMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -129.65321261,
"energy_per_atom": -7.202956256111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.73721261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8781659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.815000Z",
"spacegroup": 123
},
{
"id": "mp-27424",
"created_at": "2022-09-04T14:47:40.769717Z",
"structure_string": "Ba2 Cu8 S6\n1.0\n1.980695 -7.209966 0.000000\n1.980695 7.209966 0.000000\n0.000000 0.000000 10.207640\nBa Cu S\n2 8 6\ndirect\n0.253628 0.746372 0.250000 Ba\n0.746372 0.253628 0.750000 Ba\n0.497465 0.502535 0.872983 Cu\n0.502535 0.497465 0.127017 Cu\n0.906166 0.093834 0.477529 Cu\n0.093834 0.906166 0.522471 Cu\n0.093834 0.906166 0.977529 Cu\n0.906166 0.093834 0.022471 Cu\n0.497465 0.502535 0.627017 Cu\n0.502535 0.497465 0.372983 Cu\n0.941582 0.058418 0.250000 S\n0.058418 0.941582 0.750000 S\n0.349426 0.650574 0.550822 S\n0.650574 0.349426 0.449178 S\n0.650574 0.349426 0.050822 S\n0.349426 0.650574 0.949178 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S",
"density": 5.555600763559254,
"density_atomic": 0.05487996426712683,
"volume": 291.54537933225333,
"volume_molar": 10.973295701665155,
"formula_full": "Ba2 Cu8 S6",
"formula_reduced": "BaCu4S3",
"formula_anonymous": "AB3C4",
"energy": -74.6407541,
"energy_per_atom": -4.66504713125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.6227541,
"band_gap": 0.0307999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.014000Z",
"spacegroup": 63
},
{
"id": "mp-1178349",
"created_at": "2022-09-04T14:47:40.808099Z",
"structure_string": "Fe10 O11 F9\n1.0\n4.727437 0.000000 0.000000\n0.078214 4.730590 0.000000\n0.080005 0.078015 15.363615\nFe O F\n10 11 9\ndirect\n0.980304 0.956342 0.006665 Fe\n0.044555 0.019916 0.194608 Fe\n0.985402 0.950105 0.397671 Fe\n0.048543 0.003288 0.599019 Fe\n0.044442 0.003188 0.802287 Fe\n0.509690 0.489437 0.100490 Fe\n0.484877 0.519117 0.499277 Fe\n0.481699 0.525293 0.299602 Fe\n0.458929 0.490932 0.699783 Fe\n0.477626 0.518563 0.900825 Fe\n0.207926 0.792099 0.100653 O\n0.190218 0.817114 0.296758 O\n0.188238 0.806363 0.498231 O\n0.197990 0.813144 0.700527 O\n0.181344 0.806175 0.903799 O\n0.328961 0.318495 0.198571 O\n0.313167 0.312499 0.597043 O\n0.310040 0.313290 0.802852 O\n0.680828 0.671067 0.002451 O\n0.682823 0.680363 0.399158 O\n0.810102 0.190277 0.100683 O\n0.294554 0.291154 0.999187 F\n0.291195 0.298498 0.398894 F\n0.708806 0.705446 0.201740 F\n0.700349 0.704800 0.600532 F\n0.697211 0.705467 0.799537 F\n0.797801 0.194290 0.499197 F\n0.800121 0.201844 0.300487 F\n0.794848 0.195024 0.899769 F\n0.807415 0.206409 0.699704 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.375916605447327,
"density_atomic": 0.08731458211382234,
"volume": 343.585221090474,
"volume_molar": 6.897061881541851,
"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -215.21331698,
"energy_per_atom": -7.173777232666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.93831698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0019713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.631000Z",
"spacegroup": 1
},
{
"id": "mp-1147606",
"created_at": "2022-09-04T14:47:40.842114Z",
"structure_string": "Li12 Zn6 P8 S32\n1.0\n9.289602 0.000000 0.000000\n0.000000 11.591576 0.000000\n0.000000 0.014743 11.596366\nLi Zn P S\n12 6 8 32\ndirect\n0.751425 0.377748 0.880128 Li\n0.251425 0.622252 0.119872 Li\n0.500462 0.123417 0.875663 Li\n0.498417 0.126140 0.373439 Li\n0.498628 0.626644 0.873416 Li\n0.502575 0.623157 0.377198 Li\n0.998417 0.873860 0.626561 Li\n0.000462 0.876583 0.124337 Li\n0.002575 0.376843 0.622802 Li\n0.998628 0.373356 0.126584 Li\n0.000318 0.626596 0.872784 Li\n0.500318 0.373404 0.127216 Li\n0.006579 0.123455 0.877716 Zn\n0.000021 0.126491 0.374043 Zn\n0.993948 0.625407 0.376442 Zn\n0.500021 0.873509 0.625957 Zn\n0.506579 0.876545 0.122284 Zn\n0.493948 0.374593 0.623558 Zn\n0.747366 0.125756 0.624828 P\n0.753328 0.124444 0.120361 P\n0.752392 0.628932 0.625068 P\n0.746724 0.621168 0.129062 P\n0.253328 0.875556 0.879639 P\n0.247366 0.874244 0.375172 P\n0.246724 0.378832 0.870938 P\n0.252392 0.371068 0.374932 P\n0.862317 0.730737 0.733879 S\n0.870948 0.728711 0.232203 S\n0.870044 0.228771 0.736242 S\n0.864738 0.228582 0.234085 S\n0.865859 0.023081 0.515664 S\n0.869043 0.018026 0.012557 S\n0.861391 0.520487 0.513699 S\n0.869545 0.520913 0.019069 S\n0.137185 0.984429 0.773269 S\n0.134519 0.985638 0.270760 S\n0.128549 0.482221 0.767952 S\n0.130925 0.485841 0.272000 S\n0.135109 0.762322 0.479337 S\n0.133383 0.767224 0.981389 S\n0.129057 0.266196 0.479522 S\n0.135207 0.266188 0.978903 S\n0.365859 0.976919 0.484336 S\n0.369043 0.981974 0.987443 S\n0.361391 0.479513 0.486301 S\n0.369545 0.479087 0.980931 S\n0.364738 0.771418 0.765915 S\n0.370044 0.771229 0.263758 S\n0.370948 0.271289 0.767797 S\n0.362317 0.269263 0.266121 S\n0.629057 0.733804 0.520478 S\n0.635207 0.733812 0.021097 S\n0.635109 0.237678 0.520663 S\n0.633383 0.232776 0.018611 S\n0.634519 0.014362 0.729240 S\n0.637185 0.015571 0.226731 S\n0.630925 0.514159 0.728000 S\n0.628549 0.517779 0.232048 S\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.326646236034426,
"density_atomic": 0.046447942940278084,
"volume": 1248.7097668582512,
"volume_molar": 12.965355145529607,
"formula_full": "Li12 Zn6 P8 S32",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -264.60997961,
"energy_per_atom": -4.5622410277586205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.51397961,
"band_gap": 2.6808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.917000Z",
"spacegroup": 4
},
{
"id": "mp-1212182",
"created_at": "2022-09-04T14:47:40.600370Z",
"structure_string": "K4 Au4 Cl16 O8\n1.0\n12.067175 0.000000 0.000000\n0.000000 8.497482 0.000000\n0.000000 5.889745 9.042549\nK Au Cl O\n4 4 16 8\ndirect\n0.931373 0.719026 0.033095 K\n0.068627 0.280974 0.966905 K\n0.431373 0.280974 0.466905 K\n0.568627 0.719026 0.533095 K\n0.509531 0.757879 0.979793 Au\n0.490469 0.242121 0.020207 Au\n0.009531 0.242121 0.520207 Au\n0.990469 0.757879 0.479793 Au\n0.855602 0.391655 0.376082 Cl\n0.144398 0.608345 0.623918 Cl\n0.355602 0.608345 0.123918 Cl\n0.644398 0.391655 0.876082 Cl\n0.583239 0.194799 0.230283 Cl\n0.416761 0.805201 0.769717 Cl\n0.083239 0.805201 0.269717 Cl\n0.916761 0.194799 0.730283 Cl\n0.833942 0.919473 0.344087 Cl\n0.166058 0.080527 0.655913 Cl\n0.333942 0.080527 0.155913 Cl\n0.666058 0.919473 0.844087 Cl\n0.616527 0.717026 0.182099 Cl\n0.383473 0.282974 0.817901 Cl\n0.116527 0.282974 0.317901 Cl\n0.883473 0.717026 0.682099 Cl\n0.943895 0.608040 0.836649 O\n0.056105 0.391960 0.163351 O\n0.443895 0.391960 0.663351 O\n0.556105 0.608040 0.336649 O\n0.915917 0.990269 0.108904 O\n0.084083 0.009731 0.891096 O\n0.415917 0.009731 0.391096 O\n0.584083 0.990269 0.608904 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Au",
"Cl",
"O"
],
"chemical_system": "Au-Cl-K-O",
"density": 2.936124670947096,
"density_atomic": 0.03451145291273687,
"volume": 927.2284212696826,
"volume_molar": 17.449687717370647,
"formula_full": "K4 Au4 Cl16 O8",
"formula_reduced": "KAu(Cl2O)2",
"formula_anonymous": "ABC2D4",
"energy": -99.79906931,
"energy_per_atom": -3.1187209159375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.30306931,
"band_gap": 0.6744999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0057507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.873000Z",
"spacegroup": 14
}
]
}