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=10125",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10123",
"results": [
{
"id": "mp-1190121",
"created_at": "2022-09-04T14:45:34.081919Z",
"structure_string": "La3 Ni13 B2\n1.0\n-2.537029 -4.394263 -0.002757\n-2.524878 4.387247 0.001379\n-0.003088 -0.005348 -11.108179\nLa Ni B\n3 13 2\ndirect\n0.000024 0.000000 0.000138 La\n0.999884 0.000000 0.328587 La\n0.000092 0.000000 0.671495 La\n0.500072 0.000000 0.499907 Ni\n0.499919 0.499946 0.499852 Ni\n0.999973 0.500054 0.499852 Ni\n0.332585 0.665499 0.316549 Ni\n0.667086 0.334501 0.316549 Ni\n0.667256 0.334216 0.683712 Ni\n0.333040 0.665784 0.683712 Ni\n0.500272 0.000000 0.131904 Ni\n0.500351 0.499888 0.132076 Ni\n0.000463 0.500112 0.132076 Ni\n0.499741 0.000000 0.867846 Ni\n0.499636 0.500107 0.867631 Ni\n0.999529 0.499893 0.867631 Ni\n0.334031 0.668085 0.000240 B\n0.665946 0.331915 0.000240 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Ni",
"B"
],
"chemical_system": "B-La-Ni",
"density": 8.080241145490032,
"density_atomic": 0.07290834389202439,
"volume": 246.8853225723738,
"volume_molar": 8.259878689493558,
"formula_full": "La3 Ni13 B2",
"formula_reduced": "La3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -109.96671197,
"energy_per_atom": -6.109261776111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.96671197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9989266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.136000Z",
"spacegroup": 191
},
{
"id": "mp-8765",
"created_at": "2022-09-04T14:45:34.640769Z",
"structure_string": "Na4 Co2 S4\n1.0\n-2.785873 3.185992 5.717390\n2.785873 -3.185992 5.717390\n2.785873 3.185992 -5.717390\nNa Co S\n4 2 4\ndirect\n0.513516 0.856675 0.656841 Na\n0.800167 0.643325 0.156841 Na\n0.486484 0.143325 0.343159 Na\n0.199833 0.356675 0.843159 Na\n0.000000 0.250000 0.250000 Co\n0.000000 0.750000 0.750000 Co\n0.903321 0.109869 0.793452 S\n0.316417 0.609869 0.706548 S\n0.096679 0.890131 0.206548 S\n0.683583 0.390131 0.293452 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Co",
"S"
],
"chemical_system": "Co-Na-S",
"density": 2.7657428340465775,
"density_atomic": 0.049264740067735284,
"volume": 202.98493377313588,
"volume_molar": 12.224038433411021,
"formula_full": "Na4 Co2 S4",
"formula_reduced": "Na2CoS2",
"formula_anonymous": "AB2C2",
"energy": -45.01107876,
"energy_per_atom": -4.501107876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.99907876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2118908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.469000Z",
"spacegroup": 72
},
{
"id": "mp-569116",
"created_at": "2022-09-04T14:45:33.807759Z",
"structure_string": "Sc8 B24 Rh4\n1.0\n3.465928 0.000000 0.000000\n0.000000 8.929343 0.000000\n0.000000 0.000000 11.198488\nSc B Rh\n8 24 4\ndirect\n0.000000 0.944727 0.373332 Sc\n0.000000 0.055273 0.626668 Sc\n0.000000 0.555273 0.873332 Sc\n0.000000 0.181195 0.914335 Sc\n0.000000 0.818805 0.085665 Sc\n0.000000 0.681195 0.585665 Sc\n0.000000 0.318805 0.414335 Sc\n0.000000 0.444727 0.126668 Sc\n0.500000 0.368173 0.819038 B\n0.500000 0.980479 0.212893 B\n0.500000 0.554646 0.436703 B\n0.500000 0.296898 0.238157 B\n0.500000 0.203102 0.738157 B\n0.500000 0.102426 0.472370 B\n0.500000 0.796898 0.261843 B\n0.500000 0.445354 0.563297 B\n0.500000 0.246875 0.578027 B\n0.500000 0.480479 0.287107 B\n0.500000 0.703102 0.761843 B\n0.500000 0.753125 0.421973 B\n0.500000 0.519521 0.712893 B\n0.500000 0.897574 0.527630 B\n0.500000 0.054646 0.063297 B\n0.500000 0.602426 0.027630 B\n0.500000 0.746875 0.921973 B\n0.500000 0.019521 0.787107 B\n0.500000 0.397574 0.972370 B\n0.500000 0.945354 0.936703 B\n0.500000 0.631827 0.180962 B\n0.500000 0.253125 0.078027 B\n0.500000 0.868173 0.680962 B\n0.500000 0.131827 0.319038 B\n0.000000 0.141226 0.179947 Rh\n0.000000 0.358774 0.679947 Rh\n0.000000 0.858774 0.820053 Rh\n0.000000 0.641226 0.320053 Rh\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"B",
"Rh"
],
"chemical_system": "B-Rh-Sc",
"density": 4.938521759023951,
"density_atomic": 0.10387333357473466,
"volume": 346.5759570919977,
"volume_molar": 5.797581104554805,
"formula_full": "Sc8 B24 Rh4",
"formula_reduced": "Sc2B6Rh",
"formula_anonymous": "AB2C6",
"energy": -266.51104696,
"energy_per_atom": -7.403084637777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.51104696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.936000Z",
"spacegroup": 55
},
{
"id": "mp-758049",
"created_at": "2022-09-04T14:45:33.823506Z",
"structure_string": "Sr12 Fe8 O27\n1.0\n7.834858 0.000000 0.000000\n-3.915744 7.836318 0.000000\n-1.959169 -1.958171 10.193489\nSr Fe O\n12 8 27\ndirect\n0.240948 0.160763 0.637115 Sr\n0.737036 0.160106 0.633899 Sr\n0.387736 0.258456 0.000280 Sr\n0.514861 0.343855 0.365913 Sr\n0.870649 0.258086 0.999983 Sr\n0.011072 0.342292 0.365794 Sr\n0.988928 0.657708 0.634206 Sr\n0.485139 0.656145 0.634087 Sr\n0.129351 0.741914 0.000017 Sr\n0.262964 0.839894 0.366101 Sr\n0.759052 0.839237 0.362885 Sr\n0.612264 0.741544 0.999720 Sr\n0.079321 0.052749 0.210170 Fe\n0.571681 0.048229 0.191960 Fe\n0.678895 0.454019 0.805897 Fe\n0.175680 0.449362 0.805744 Fe\n0.824320 0.550638 0.194256 Fe\n0.321105 0.545981 0.194103 Fe\n0.428319 0.951771 0.808040 Fe\n0.920679 0.947251 0.789830 Fe\n0.151692 0.100315 0.397852 O\n0.307594 0.045167 0.179909 O\n0.553434 0.200777 0.808797 O\n0.643088 0.096816 0.384473 O\n0.827847 0.045206 0.180308 O\n0.052510 0.195787 0.820414 O\n0.609772 0.410168 0.612957 O\n0.696131 0.296484 0.191157 O\n0.928357 0.452344 0.808992 O\n0.100461 0.397652 0.612660 O\n0.428662 0.452697 0.808956 O\n0.187672 0.285558 0.179516 O\n0.812328 0.714442 0.820484 O\n0.748369 0.496739 0.999787 O\n0.571338 0.547303 0.191044 O\n0.899539 0.602348 0.387340 O\n0.303869 0.703516 0.808843 O\n0.390228 0.589832 0.387043 O\n0.251631 0.503261 0.000213 O\n0.071643 0.547656 0.191008 O\n0.692406 0.954833 0.820091 O\n0.356912 0.903184 0.615527 O\n0.947490 0.804213 0.179586 O\n0.172153 0.954794 0.819692 O\n0.848308 0.899685 0.602148 O\n0.446566 0.799223 0.191203 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.121317770205259,
"density_atomic": 0.07509859607554495,
"volume": 625.8439232701588,
"volume_molar": 8.018979148347947,
"formula_full": "Sr12 Fe8 O27",
"formula_reduced": "Sr12Fe8O27",
"formula_anonymous": "A8B12C27",
"energy": -336.01302062,
"energy_per_atom": -7.149213204680851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.41602062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.000033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.236000Z",
"spacegroup": 2
},
{
"id": "mp-570880",
"created_at": "2022-09-04T14:45:33.834026Z",
"structure_string": "Ru4 Cl12\n1.0\n5.675559 0.000000 0.000000\n0.000000 6.593053 0.000000\n0.000000 0.000000 11.308117\nRu Cl\n4 12\ndirect\n0.750569 0.744786 0.000000 Ru\n0.250569 0.255214 0.500000 Ru\n0.249431 0.744786 0.000000 Ru\n0.749431 0.255214 0.500000 Ru\n0.500000 0.544210 0.500000 Cl\n0.000000 0.399137 0.354761 Cl\n0.500000 0.032899 0.000000 Cl\n0.000000 0.889048 0.145793 Cl\n0.000000 0.399137 0.645239 Cl\n0.000000 0.889048 0.854207 Cl\n0.500000 0.600863 0.145239 Cl\n0.500000 0.110952 0.645793 Cl\n0.000000 0.455790 0.000000 Cl\n0.000000 0.967101 0.500000 Cl\n0.500000 0.600863 0.854761 Cl\n0.500000 0.110952 0.354207 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ru",
"Cl"
],
"chemical_system": "Cl-Ru",
"density": 3.256064951037528,
"density_atomic": 0.037812420569210234,
"volume": 423.1413847392892,
"volume_molar": 15.926356126758225,
"formula_full": "Ru4 Cl12",
"formula_reduced": "RuCl3",
"formula_anonymous": "AB3",
"energy": -75.35300310999999,
"energy_per_atom": -4.709562694374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.98500311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2760434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.103000Z",
"spacegroup": 59
},
{
"id": "mp-1226326",
"created_at": "2022-09-04T14:45:33.836915Z",
"structure_string": "Cr3 Cu2 Sb1 S8\n1.0\n6.273476 -3.526681 0.000000\n6.273476 3.526681 0.000000\n4.290926 0.000000 5.777710\nCr Cu Sb S\n3 2 1 8\ndirect\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.370133 0.370133 0.370133 Cu\n0.629867 0.629867 0.629867 Cu\n0.000000 0.000000 0.000000 Sb\n0.241072 0.241072 0.241072 S\n0.768831 0.253665 0.253665 S\n0.253665 0.253665 0.768831 S\n0.253665 0.768831 0.253665 S\n0.758928 0.758928 0.758928 S\n0.231169 0.746335 0.746335 S\n0.746335 0.746335 0.231169 S\n0.746335 0.231169 0.746335 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"Sb",
"S"
],
"chemical_system": "Cr-Cu-S-Sb",
"density": 4.295631959955291,
"density_atomic": 0.05476056009851705,
"volume": 255.65845153543506,
"volume_molar": 10.997222725928772,
"formula_full": "Cr3 Cu2 Sb1 S8",
"formula_reduced": "Cr3Cu2SbS8",
"formula_anonymous": "AB2C3D8",
"energy": -85.91013699,
"energy_per_atom": -6.136438356428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.88613699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2144018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.219000Z",
"spacegroup": 166
},
{
"id": "mp-1221033",
"created_at": "2022-09-04T14:45:33.848661Z",
"structure_string": "Na1 Sr12 Ni7 O23\n1.0\n8.017281 0.000000 0.000000\n-0.011680 9.569584 0.000000\n-0.055770 -4.750741 8.441878\nNa Sr Ni O\n1 12 7 23\ndirect\n0.498936 0.999831 0.997868 Na\n0.724639 0.706014 0.030211 Sr\n0.720572 0.322114 0.293834 Sr\n0.729478 0.974667 0.675077 Sr\n0.259161 0.027128 0.694453 Sr\n0.259670 0.666932 0.971381 Sr\n0.266991 0.295684 0.332403 Sr\n0.008518 0.961303 0.289129 Sr\n0.006842 0.325361 0.019957 Sr\n0.001460 0.713960 0.688256 Sr\n0.503281 0.008671 0.370023 Sr\n0.493276 0.359955 0.992798 Sr\n0.494343 0.633179 0.639104 Sr\n0.842175 0.005940 0.002309 Ni\n0.158171 0.005617 0.004085 Ni\n0.927322 0.663805 0.331642 Ni\n0.129062 0.331096 0.656420 Ni\n0.610792 0.668627 0.335514 Ni\n0.447768 0.333560 0.669476 Ni\n0.286165 0.684901 0.335106 Ni\n0.769742 0.636351 0.472523 O\n0.761815 0.838369 0.361983 O\n0.765144 0.526851 0.173909 O\n0.187524 0.496923 0.618972 O\n0.191212 0.130538 0.495471 O\n0.197282 0.357712 0.850891 O\n0.715323 0.168215 0.994821 O\n0.716264 0.836196 0.839085 O\n0.715693 0.007310 0.167734 O\n0.284875 0.983966 0.156583 O\n0.284513 0.179625 0.023566 O\n0.281746 0.849285 0.833399 O\n0.998271 0.019821 0.855682 O\n0.998082 0.844651 0.992748 O\n0.998400 0.159035 0.165341 O\n0.526775 0.158657 0.694614 O\n0.524729 0.535391 0.842330 O\n0.527943 0.309847 0.471037 O\n0.471780 0.697089 0.192576 O\n0.456098 0.503453 0.308072 O\n0.472819 0.811426 0.501977 O\n0.085533 0.636765 0.179707 O\n0.092017 0.778878 0.482232 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O-Sr",
"density": 4.751475595037836,
"density_atomic": 0.0663910014297157,
"volume": 647.6781351991144,
"volume_molar": 9.070718365914834,
"formula_full": "Na1 Sr12 Ni7 O23",
"formula_reduced": "NaSr12Ni7O23",
"formula_anonymous": "AB7C12D23",
"energy": -268.94873285,
"energy_per_atom": -6.254621694186047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.36073285,
"band_gap": 0.8698000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9993344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.455000Z",
"spacegroup": 1
},
{
"id": "mp-561551",
"created_at": "2022-09-04T14:45:33.917475Z",
"structure_string": "Y4 Si4 O14\n1.0\n8.154554 0.000000 0.000000\n0.000000 5.096384 0.000000\n0.000000 2.388477 7.025475\nY Si O\n4 4 14\ndirect\n0.507797 0.730744 0.748284 Y\n0.492203 0.269256 0.251716 Y\n0.007797 0.269256 0.251716 Y\n0.992203 0.730744 0.748284 Y\n0.750000 0.213967 0.867050 Si\n0.750000 0.653959 0.426863 Si\n0.250000 0.786033 0.132950 Si\n0.250000 0.346041 0.573137 Si\n0.584755 0.283791 0.965888 O\n0.084755 0.716209 0.034112 O\n0.919120 0.831584 0.407321 O\n0.250000 0.509224 0.335267 O\n0.580880 0.831584 0.407321 O\n0.415245 0.716209 0.034112 O\n0.419120 0.168416 0.592679 O\n0.750000 0.430519 0.312331 O\n0.250000 0.569481 0.687669 O\n0.750000 0.928952 0.814486 O\n0.750000 0.490776 0.664733 O\n0.080880 0.168416 0.592679 O\n0.915245 0.283791 0.965888 O\n0.250000 0.071048 0.185514 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.935411544654483,
"density_atomic": 0.0753502385451444,
"volume": 291.9698785932734,
"volume_molar": 7.992198666221833,
"formula_full": "Y4 Si4 O14",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -197.2667375,
"energy_per_atom": -8.966669886363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.6487375,
"band_gap": 5.176900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.369000Z",
"spacegroup": 11
},
{
"id": "mp-1112163",
"created_at": "2022-09-04T14:45:33.992856Z",
"structure_string": "K2 Gd1 Cu1 Cl6\n1.0\n0.000000 5.197480 5.197480\n5.197480 0.000000 5.197480\n5.197480 5.197480 0.000000\nK Gd Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cu\n0.743787 0.256213 0.256213 Cl\n0.256213 0.256213 0.743787 Cl\n0.256213 0.743787 0.743787 Cl\n0.256213 0.743787 0.256213 Cl\n0.743787 0.256213 0.743787 Cl\n0.743787 0.743787 0.256213 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Gd",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Gd-K",
"density": 3.0259729031529314,
"density_atomic": 0.03561160305264387,
"volume": 280.8073533004739,
"volume_molar": 16.910614080185045,
"formula_full": "K2 Gd1 Cu1 Cl6",
"formula_reduced": "K2GdCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -52.54151372,
"energy_per_atom": -5.254151372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.85751372,
"band_gap": 0.3877999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.075000Z",
"spacegroup": 225
},
{
"id": "mp-773874",
"created_at": "2022-09-04T14:45:33.830357Z",
"structure_string": "Cu1 Sb3 P6 O24\n1.0\n7.764789 -4.300973 0.000000\n7.764789 4.300973 0.000000\n5.382449 0.000000 7.058297\nCu Sb P O\n1 3 6 24\ndirect\n0.144813 0.144813 0.144813 Cu\n0.856855 0.856855 0.856855 Sb\n0.643500 0.643500 0.643500 Sb\n0.356625 0.356625 0.356625 Sb\n0.532303 0.963978 0.248439 P\n0.248439 0.532303 0.963978 P\n0.963978 0.248439 0.532303 P\n0.039410 0.755464 0.456853 P\n0.755464 0.456853 0.039410 P\n0.456853 0.039410 0.755464 P\n0.487222 0.867292 0.723294 O\n0.867292 0.723294 0.487222 O\n0.720057 0.940786 0.076029 O\n0.723294 0.487222 0.867292 O\n0.560378 0.781485 0.424067 O\n0.365178 0.985787 0.225526 O\n0.076029 0.720057 0.940786 O\n0.424067 0.560378 0.781485 O\n0.781485 0.424067 0.560378 O\n0.014118 0.771935 0.635827 O\n0.057615 0.926469 0.280035 O\n0.771935 0.635827 0.014118 O\n0.225526 0.365178 0.985787 O\n0.940786 0.076029 0.720057 O\n0.985787 0.225526 0.365178 O\n0.217800 0.573320 0.443797 O\n0.573320 0.443797 0.217800 O\n0.926469 0.280035 0.057615 O\n0.635827 0.014118 0.771935 O\n0.443797 0.217800 0.573320 O\n0.274995 0.515836 0.132912 O\n0.280035 0.057615 0.926469 O\n0.132913 0.274995 0.515836 O\n0.515836 0.132912 0.274995 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sb",
"density": 3.5175308805365826,
"density_atomic": 0.07211948515416482,
"volume": 471.43986021697964,
"volume_molar": 8.35022705323934,
"formula_full": "Cu1 Sb3 P6 O24",
"formula_reduced": "CuSb3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -243.7409724,
"energy_per_atom": -7.168852129411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.2529724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.676000Z",
"spacegroup": 146
},
{
"id": "mp-975578",
"created_at": "2022-09-04T14:45:33.832454Z",
"structure_string": "Li2 Sn1 Hg1\n1.0\n0.000000 3.371332 3.371332\n3.371332 0.000000 3.371332\n3.371332 3.371332 0.000000\nLi Sn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sn",
"Hg"
],
"chemical_system": "Hg-Li-Sn",
"density": 7.219316203319741,
"density_atomic": 0.052194582399246715,
"volume": 76.63630622433583,
"volume_molar": 11.53786558523536,
"formula_full": "Li2 Sn1 Hg1",
"formula_reduced": "Li2SnHg",
"formula_anonymous": "ABC2",
"energy": -9.49037871,
"energy_per_atom": -2.3725946775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.49037871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.682000Z",
"spacegroup": 225
},
{
"id": "mp-557620",
"created_at": "2022-09-04T14:45:33.837902Z",
"structure_string": "Ni4 Ag6 O8\n1.0\n1.504977 -2.606697 0.000000\n1.504977 2.606697 0.000000\n0.000000 0.000000 28.042553\nNi Ag O\n4 6 8\ndirect\n0.666667 0.333333 0.140913 Ni\n0.666667 0.333333 0.359087 Ni\n0.333333 0.666667 0.859087 Ni\n0.333333 0.666667 0.640913 Ni\n0.666667 0.333333 0.959297 Ag\n0.333333 0.666667 0.040703 Ag\n0.333333 0.666667 0.459297 Ag\n0.666667 0.333333 0.750000 Ag\n0.666667 0.333333 0.540703 Ag\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.823410 O\n0.000000 0.000000 0.101873 O\n0.000000 0.000000 0.601873 O\n0.000000 0.000000 0.898127 O\n0.000000 0.000000 0.398127 O\n0.333333 0.666667 0.323410 O\n0.666667 0.333333 0.676590 O\n0.333333 0.666667 0.176590 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-Ni-O",
"density": 7.622423094557928,
"density_atomic": 0.08180965197501185,
"volume": 220.02293819191368,
"volume_molar": 7.361161690113801,
"formula_full": "Ni4 Ag6 O8",
"formula_reduced": "Ni2Ag3O4",
"formula_anonymous": "A2B3C4",
"energy": -86.89276566,
"energy_per_atom": -4.82737587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.23276566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.245000Z",
"spacegroup": 194
}
]
}