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_per_atom&page=10381",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10379",
"results": [
{
"id": "mp-10666",
"created_at": "2022-09-04T14:45:28.477722Z",
"structure_string": "Mn3 Ag1 N1\n1.0\n4.003595 0.000000 0.000000\n0.000000 4.003595 0.000000\n0.000000 0.000000 4.003595\nMn Ag N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"N"
],
"chemical_system": "Ag-Mn-N",
"density": 7.418391781984578,
"density_atomic": 0.07791473353589708,
"volume": 64.17271513476186,
"volume_molar": 7.729142469858365,
"formula_full": "Mn3 Ag1 N1",
"formula_reduced": "Mn3AgN",
"formula_anonymous": "ABC3",
"energy": -39.36969862,
"energy_per_atom": -7.873939724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.00869862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9350627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.998000Z",
"spacegroup": 221
},
{
"id": "mp-1079430",
"created_at": "2022-09-04T14:45:28.479379Z",
"structure_string": "Sm2 B4 C4\n1.0\n3.814859 0.000000 0.000000\n0.000000 3.814859 0.000000\n0.000000 0.000000 7.516020\nSm B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Sm\n0.000000 0.000000 0.250000 Sm\n0.215725 0.500000 0.000000 B\n0.784275 0.500000 0.000000 B\n0.500000 0.215725 0.500000 B\n0.500000 0.784275 0.500000 B\n0.500000 0.187321 0.000000 C\n0.500000 0.812679 0.000000 C\n0.812679 0.500000 0.500000 C\n0.187321 0.500000 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"B",
"C"
],
"chemical_system": "B-C-Sm",
"density": 5.951107419979059,
"density_atomic": 0.09142292065693583,
"volume": 109.3817603741294,
"volume_molar": 6.587123575495975,
"formula_full": "Sm2 B4 C4",
"formula_reduced": "Sm(BC)2",
"formula_anonymous": "AB2C2",
"energy": -75.9825357,
"energy_per_atom": -7.59825357,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.9825357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.033000Z",
"spacegroup": 131
},
{
"id": "mp-571010",
"created_at": "2022-09-04T14:45:28.458053Z",
"structure_string": "Cs2 Er2 Ta12 Br36\n1.0\n4.971493 -8.610878 0.000000\n4.971493 8.610878 0.000000\n0.000000 0.000000 18.492507\nCs Er Ta Br\n2 2 12 36\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.750000 Er\n0.333333 0.666667 0.250000 Er\n0.852810 0.815255 0.935901 Ta\n0.815255 0.852810 0.435901 Ta\n0.037556 0.184745 0.435901 Ta\n0.852810 0.037556 0.564099 Ta\n0.962444 0.815255 0.564099 Ta\n0.037556 0.852810 0.064099 Ta\n0.962444 0.147190 0.935901 Ta\n0.184745 0.147190 0.564099 Ta\n0.147190 0.962444 0.435901 Ta\n0.184745 0.037556 0.935901 Ta\n0.815255 0.962444 0.064099 Ta\n0.147190 0.184745 0.064099 Ta\n0.087802 0.448054 0.337727 Br\n0.585643 0.725149 0.999075 Br\n0.230338 0.184441 0.340538 Br\n0.274851 0.414357 0.500925 Br\n0.274851 0.860493 0.999075 Br\n0.551946 0.912198 0.162273 Br\n0.551946 0.639749 0.337727 Br\n0.860493 0.274851 0.499075 Br\n0.139507 0.414357 0.999075 Br\n0.725149 0.585643 0.499075 Br\n0.815559 0.769662 0.159462 Br\n0.769662 0.815559 0.659462 Br\n0.045896 0.815559 0.840538 Br\n0.639749 0.087802 0.662273 Br\n0.184441 0.954104 0.659462 Br\n0.230338 0.045896 0.159462 Br\n0.360251 0.912198 0.337727 Br\n0.414357 0.274851 0.000925 Br\n0.414357 0.139507 0.499075 Br\n0.139507 0.725149 0.500925 Br\n0.639749 0.551946 0.837727 Br\n0.448054 0.087802 0.837727 Br\n0.725149 0.139507 0.000925 Br\n0.912198 0.551946 0.662273 Br\n0.360251 0.448054 0.162273 Br\n0.448054 0.360251 0.662273 Br\n0.954104 0.769662 0.340538 Br\n0.045896 0.230338 0.659462 Br\n0.860493 0.585643 0.000925 Br\n0.954104 0.184441 0.159462 Br\n0.769662 0.954104 0.840538 Br\n0.184441 0.230338 0.840538 Br\n0.087802 0.639749 0.162273 Br\n0.815559 0.045896 0.340538 Br\n0.912198 0.360251 0.837727 Br\n0.585643 0.860493 0.500925 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Er",
"Ta",
"Br"
],
"chemical_system": "Br-Cs-Er-Ta",
"density": 5.9238323301638385,
"density_atomic": 0.03284303535452879,
"volume": 1583.288494460961,
"volume_molar": 18.336127264100742,
"formula_full": "Cs2 Er2 Ta12 Br36",
"formula_reduced": "CsEr(TaBr3)6",
"formula_anonymous": "ABC6D18",
"energy": -289.9109209,
"energy_per_atom": -5.575210017307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.6869209,
"band_gap": 1.0564,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0567045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.909000Z",
"spacegroup": 163
},
{
"id": "mp-774768",
"created_at": "2022-09-04T14:45:28.464293Z",
"structure_string": "Mn4 Sn2 P6 O24\n1.0\n7.383843 -4.407736 0.000000\n7.383843 4.407736 0.000000\n4.752674 0.000000 7.166685\nMn Sn P O\n4 2 6 24\ndirect\n0.151242 0.151242 0.151242 Mn\n0.348758 0.348758 0.348758 Mn\n0.651242 0.651242 0.651242 Mn\n0.848758 0.848758 0.848758 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.750000 0.052327 0.447673 P\n0.052327 0.447673 0.750000 P\n0.447673 0.750000 0.052327 P\n0.552327 0.250000 0.947673 P\n0.947673 0.552327 0.250000 P\n0.250000 0.947673 0.552327 P\n0.322518 0.095395 0.514836 O\n0.514836 0.322518 0.095395 O\n0.901984 0.070729 0.245189 O\n0.095395 0.514836 0.322518 O\n0.822518 0.014836 0.595395 O\n0.598016 0.254811 0.429271 O\n0.070729 0.245189 0.901984 O\n0.254811 0.429271 0.598016 O\n0.404605 0.177482 0.985164 O\n0.429271 0.598016 0.254811 O\n0.754811 0.098016 0.929271 O\n0.985164 0.404605 0.177482 O\n0.014836 0.595395 0.822518 O\n0.245189 0.901984 0.070729 O\n0.570729 0.401984 0.745189 O\n0.595395 0.822518 0.014836 O\n0.745189 0.570729 0.401984 O\n0.929271 0.754811 0.098016 O\n0.401984 0.745189 0.570729 O\n0.177482 0.985164 0.404605 O\n0.904605 0.485164 0.677482 O\n0.098016 0.929271 0.754811 O\n0.485164 0.677482 0.904605 O\n0.677482 0.904605 0.485164 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sn",
"density": 3.6557235757300446,
"density_atomic": 0.07717136114194582,
"volume": 466.4942987565436,
"volume_molar": 7.803595363470552,
"formula_full": "Mn4 Sn2 P6 O24",
"formula_reduced": "Mn2Sn(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -281.8112044,
"energy_per_atom": -7.828089011111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.6512044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0002946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.856000Z",
"spacegroup": 167
},
{
"id": "mp-1196235",
"created_at": "2022-09-04T14:45:28.510653Z",
"structure_string": "Sm8 U4 Se20\n1.0\n7.817452 0.000000 0.000000\n0.000000 8.376898 0.000000\n0.000000 0.000000 12.380181\nSm U Se\n8 4 20\ndirect\n0.526804 0.497715 0.321308 Sm\n0.973196 0.002285 0.821308 Sm\n0.473196 0.997715 0.678692 Sm\n0.026804 0.502285 0.178692 Sm\n0.473196 0.502285 0.678692 Sm\n0.026804 0.997715 0.178692 Sm\n0.526804 0.002285 0.321308 Sm\n0.973196 0.497715 0.821308 Sm\n0.074022 0.750000 0.490786 U\n0.425978 0.750000 0.990786 U\n0.925978 0.250000 0.509214 U\n0.574022 0.250000 0.009214 U\n0.832335 0.954540 0.594824 Se\n0.667665 0.545460 0.094824 Se\n0.167665 0.454540 0.405176 Se\n0.332335 0.045460 0.905176 Se\n0.167665 0.045460 0.405176 Se\n0.332335 0.454540 0.905176 Se\n0.832335 0.545460 0.594824 Se\n0.667665 0.954540 0.094824 Se\n0.830755 0.750000 0.313336 Se\n0.669245 0.750000 0.813336 Se\n0.169245 0.250000 0.686664 Se\n0.330755 0.250000 0.186664 Se\n0.458057 0.750000 0.500697 Se\n0.041943 0.750000 0.000697 Se\n0.541943 0.250000 0.499303 Se\n0.958057 0.250000 0.999303 Se\n0.194099 0.750000 0.716458 Se\n0.305901 0.750000 0.216458 Se\n0.805901 0.250000 0.283542 Se\n0.694099 0.250000 0.783542 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"U",
"Se"
],
"chemical_system": "Se-Sm-U",
"density": 7.648402242581444,
"density_atomic": 0.039470673183983375,
"volume": 810.7285085014748,
"volume_molar": 15.257253738564806,
"formula_full": "Sm8 U4 Se20",
"formula_reduced": "Sm2USe5",
"formula_anonymous": "AB2C5",
"energy": -213.63901012,
"energy_per_atom": -6.67621906625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.19901012,
"band_gap": 0.0392999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.034000Z",
"spacegroup": 62
},
{
"id": "mp-23656",
"created_at": "2022-09-04T14:45:28.517766Z",
"structure_string": "Na8 Ga6 Si6 Cl2 O24\n1.0\n9.052005 0.000000 0.000000\n0.000000 9.052005 0.000000\n0.000000 0.000000 9.052005\nNa Ga Si Cl O\n8 6 6 2 24\ndirect\n0.673261 0.326739 0.326739 Na\n0.326739 0.326739 0.673261 Na\n0.326739 0.673261 0.326739 Na\n0.173261 0.173261 0.173261 Na\n0.673261 0.673261 0.673261 Na\n0.826739 0.173261 0.826739 Na\n0.826739 0.826739 0.173261 Na\n0.173261 0.826739 0.826739 Na\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.750000 0.000000 0.500000 Ga\n0.000000 0.500000 0.250000 Ga\n0.000000 0.500000 0.750000 Ga\n0.250000 0.000000 0.500000 Ga\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.750000 Si\n0.500000 0.000000 0.250000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.848509 0.427392 0.865657 O\n0.634343 0.927392 0.651491 O\n0.634343 0.072608 0.348509 O\n0.927392 0.651491 0.634343 O\n0.072608 0.651491 0.365657 O\n0.651491 0.634343 0.927392 O\n0.348509 0.365657 0.927392 O\n0.865657 0.848509 0.427392 O\n0.865657 0.151491 0.572608 O\n0.134343 0.848509 0.572608 O\n0.151491 0.572608 0.865657 O\n0.572608 0.134343 0.848509 O\n0.134343 0.151491 0.427392 O\n0.365657 0.927392 0.348509 O\n0.365657 0.072608 0.651491 O\n0.072608 0.348509 0.634343 O\n0.927392 0.348509 0.365657 O\n0.651491 0.365657 0.072608 O\n0.348509 0.634343 0.072608 O\n0.572608 0.865657 0.151491 O\n0.151491 0.427392 0.134343 O\n0.848509 0.572608 0.134343 O\n0.427392 0.865657 0.848509 O\n0.427392 0.134343 0.151491 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Ga",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-Ga-Na-O-Si",
"density": 2.7440057818183474,
"density_atomic": 0.062018816756091076,
"volume": 741.7103776892387,
"volume_molar": 9.710183255646433,
"formula_full": "Na8 Ga6 Si6 Cl2 O24",
"formula_reduced": "Na4Ga3Si3ClO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -307.29053068,
"energy_per_atom": -6.680228927826088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.57453068,
"band_gap": 4.1073,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.073000Z",
"spacegroup": 218
},
{
"id": "mp-504263",
"created_at": "2022-09-04T14:45:28.567326Z",
"structure_string": "Li14 Co9 P16 O56\n1.0\n9.644484 0.015369 -4.743291\n-1.494285 8.850923 3.476417\n0.036139 0.008044 12.724288\nLi Co P O\n14 9 16 56\ndirect\n0.137339 0.928050 0.597441 Li\n0.126045 0.434026 0.084700 Li\n0.626176 0.453868 0.590839 Li\n0.373824 0.546132 0.409161 Li\n0.021288 0.643996 0.396880 Li\n0.862661 0.071950 0.402559 Li\n0.978712 0.356004 0.603120 Li\n0.497222 0.867400 0.316203 Li\n0.514158 0.632938 0.173531 Li\n0.621910 0.955426 0.089457 Li\n0.485842 0.367062 0.826469 Li\n0.378090 0.044574 0.910543 Li\n0.502778 0.132600 0.683797 Li\n0.873955 0.565974 0.915300 Li\n0.744962 0.435377 0.304200 Co\n0.264262 0.071531 0.201932 Co\n0.217648 0.200486 0.416895 Co\n0.735738 0.928469 0.798068 Co\n0.255038 0.564623 0.695800 Co\n0.782352 0.799514 0.583105 Co\n0.780133 0.300909 0.078590 Co\n0.000000 0.000000 0.000000 Co\n0.219867 0.699091 0.921410 Co\n0.700902 0.638321 0.014979 P\n0.208131 0.231393 0.659702 P\n0.538911 0.196141 0.132759 P\n0.052823 0.968562 0.776985 P\n0.798275 0.263793 0.843927 P\n0.299098 0.361679 0.985021 P\n0.050175 0.469029 0.273158 P\n0.949825 0.530971 0.726842 P\n0.947177 0.031438 0.223015 P\n0.461089 0.803859 0.867241 P\n0.300562 0.864765 0.485466 P\n0.699438 0.135235 0.514534 P\n0.201725 0.736207 0.156073 P\n0.464356 0.308442 0.367888 P\n0.535644 0.691558 0.632112 P\n0.791869 0.768607 0.340298 P\n0.539863 0.158192 0.024743 O\n0.092099 0.652773 0.225938 O\n0.176637 0.901046 0.105233 O\n0.205050 0.213030 0.022179 O\n0.907901 0.347227 0.774062 O\n0.716621 0.007461 0.479440 O\n0.687158 0.754916 0.709086 O\n0.954695 0.455110 0.336803 O\n0.276390 0.492284 0.014508 O\n0.847400 0.341196 0.944993 O\n0.458339 0.562539 0.704790 O\n0.043629 0.050809 0.156863 O\n0.542044 0.165795 0.421783 O\n0.540547 0.662135 0.919652 O\n0.985828 0.405574 0.162943 O\n0.302814 0.399019 0.860061 O\n0.283379 0.992539 0.520560 O\n0.312842 0.245084 0.290914 O\n0.794950 0.786970 0.977821 O\n0.354953 0.203087 0.752629 O\n0.180042 0.392693 0.609766 O\n0.808738 0.582490 0.640002 O\n0.956371 0.949191 0.843137 O\n0.308298 0.743719 0.790965 O\n0.460137 0.841808 0.975257 O\n0.723610 0.507716 0.985492 O\n0.200766 0.718122 0.515678 O\n0.459453 0.337865 0.080348 O\n0.349220 0.712757 0.247493 O\n0.983170 0.904386 0.667580 O\n0.045305 0.544890 0.663197 O\n0.539787 0.653260 0.525967 O\n0.193456 0.914965 0.862184 O\n0.093481 0.150897 0.728314 O\n0.906519 0.849103 0.271686 O\n0.536855 0.934374 0.793678 O\n0.191262 0.417510 0.359998 O\n0.823363 0.098954 0.894767 O\n0.819958 0.607307 0.390234 O\n0.152600 0.658804 0.055007 O\n0.460213 0.346740 0.474033 O\n0.541661 0.437461 0.295210 O\n0.841986 0.849279 0.439014 O\n0.650780 0.287243 0.752507 O\n0.697186 0.600981 0.139939 O\n0.699212 0.094667 0.641348 O\n0.014173 0.594426 0.837057 O\n0.158014 0.150721 0.560986 O\n0.300788 0.905333 0.358652 O\n0.806544 0.085035 0.137816 O\n0.016830 0.095614 0.332420 O\n0.691702 0.256281 0.209035 O\n0.463145 0.065626 0.206322 O\n0.645047 0.796913 0.247371 O\n0.457956 0.834205 0.578217 O\n0.799234 0.281878 0.484322 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0822744004735534,
"density_atomic": 0.08733409353865397,
"volume": 1087.7767908354497,
"volume_molar": 6.895520999865428,
"formula_full": "Li14 Co9 P16 O56",
"formula_reduced": "Li14Co9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -687.51084591,
"energy_per_atom": -7.236956272736841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -634.29684591,
"band_gap": 2.1437,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0003864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.742000Z",
"spacegroup": 2
},
{
"id": "mp-1100692",
"created_at": "2022-09-04T14:45:28.789638Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.453054 10.564161 0.000000\n-1.453054 10.564161 0.000000\n0.000000 2.983803 9.406476\nLi Mn Co O\n9 2 5 16\ndirect\n0.439010 0.439010 0.799904 Li\n0.311541 0.311541 0.440284 Li\n0.190156 0.190156 0.065548 Li\n0.809083 0.809083 0.944671 Li\n0.685330 0.685330 0.550723 Li\n0.563692 0.563692 0.196959 Li\n0.058139 0.058139 0.667823 Li\n0.943592 0.943592 0.326038 Li\n0.499894 0.499894 0.503508 Li\n0.999461 0.999461 0.997935 Mn\n0.879580 0.879580 0.624963 Mn\n0.744634 0.744634 0.254983 Co\n0.626761 0.626761 0.867789 Co\n0.371732 0.371732 0.132987 Co\n0.250697 0.250697 0.751870 Co\n0.114410 0.114410 0.379943 Co\n0.524724 0.524724 0.861191 O\n0.402615 0.402615 0.487508 O\n0.284311 0.284311 0.100906 O\n0.909599 0.909599 0.987075 O\n0.785594 0.785594 0.605398 O\n0.659089 0.659089 0.225025 O\n0.155624 0.155624 0.733537 O\n0.036696 0.036696 0.337680 O\n0.346466 0.346466 0.765656 O\n0.219387 0.219387 0.398005 O\n0.092015 0.092015 0.003648 O\n0.719648 0.719648 0.899984 O\n0.595299 0.595299 0.523551 O\n0.474746 0.474746 0.137116 O\n0.961361 0.961361 0.655545 O\n0.845111 0.845111 0.272248 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1573305977059585,
"density_atomic": 0.11080931374385916,
"volume": 288.78438931559015,
"volume_molar": 5.434688255466012,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.85760066,
"energy_per_atom": -6.495550020625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.33960066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.623000Z",
"spacegroup": 8
},
{
"id": "mp-556361",
"created_at": "2022-09-04T14:45:28.480639Z",
"structure_string": "Sr4 V8 Zn4 O28\n1.0\n6.772833 0.000000 0.000000\n0.000000 7.597328 0.000000\n0.000000 6.317460 12.071119\nSr V Zn O\n4 8 4 28\ndirect\n0.350593 0.768848 0.976338 Sr\n0.149407 0.768848 0.476338 Sr\n0.850593 0.231152 0.523662 Sr\n0.649407 0.231152 0.023662 Sr\n0.411278 0.306035 0.279598 V\n0.843771 0.782585 0.961540 V\n0.588722 0.693965 0.720402 V\n0.656229 0.782585 0.461540 V\n0.911278 0.693965 0.220402 V\n0.156229 0.217415 0.038460 V\n0.343771 0.217415 0.538460 V\n0.088722 0.306035 0.779598 V\n0.392216 0.789644 0.232902 Zn\n0.607784 0.210356 0.767098 Zn\n0.107784 0.789644 0.732902 Zn\n0.892216 0.210356 0.267098 Zn\n0.910882 0.228394 0.718051 O\n0.410882 0.771606 0.781949 O\n0.302424 0.169872 0.805810 O\n0.971494 0.202453 0.128974 O\n0.176053 0.017722 0.580005 O\n0.868964 0.441126 0.300583 O\n0.197576 0.169872 0.305810 O\n0.697576 0.830128 0.194190 O\n0.493251 0.252490 0.419794 O\n0.131036 0.558874 0.699417 O\n0.089118 0.771606 0.281949 O\n0.676053 0.982278 0.919995 O\n0.528506 0.202453 0.628974 O\n0.323947 0.017722 0.080005 O\n0.006749 0.252490 0.919794 O\n0.696038 0.584879 0.994419 O\n0.993251 0.747510 0.080206 O\n0.802424 0.830128 0.694190 O\n0.803962 0.584879 0.494419 O\n0.631036 0.441126 0.800583 O\n0.028506 0.797547 0.871026 O\n0.471494 0.797547 0.371026 O\n0.368964 0.558874 0.199417 O\n0.303962 0.415121 0.005581 O\n0.196038 0.415121 0.505581 O\n0.506749 0.747510 0.580206 O\n0.589118 0.228394 0.218051 O\n0.823947 0.982278 0.419995 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"V",
"Zn",
"O"
],
"chemical_system": "O-Sr-V-Zn",
"density": 3.9236228769107733,
"density_atomic": 0.0708392413251673,
"volume": 621.124664478415,
"volume_molar": 8.501136724992698,
"formula_full": "Sr4 V8 Zn4 O28",
"formula_reduced": "SrV2ZnO7",
"formula_anonymous": "ABC2D7",
"energy": -334.86775008,
"energy_per_atom": -7.610630683636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.03175008,
"band_gap": 2.8063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.385000Z",
"spacegroup": 14
},
{
"id": "mp-1030131",
"created_at": "2022-09-04T14:45:28.500361Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.611015 -2.790359 0.000000\n1.611015 2.790359 0.000000\n0.000000 0.000000 36.353507\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.469631 Mo\n0.333333 0.666667 0.281776 Mo\n0.000000 0.000000 0.093908 W\n0.333333 0.666667 0.657562 W\n0.000000 0.000000 0.704867 Se\n0.000000 0.000000 0.610274 Se\n0.000000 0.000000 0.324496 S\n0.333333 0.666667 0.051018 S\n0.333333 0.666667 0.426935 S\n0.333333 0.666667 0.136817 S\n0.333333 0.666667 0.512367 S\n0.000000 0.000000 0.239098 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.622665494736986,
"density_atomic": 0.036715146962077894,
"volume": 326.8405819645631,
"volume_molar": 16.40233325559097,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy": -92.57219811,
"energy_per_atom": -7.7143498425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.61019811,
"band_gap": 0.5956000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.701000Z",
"spacegroup": 156
},
{
"id": "mp-614572",
"created_at": "2022-09-04T14:45:28.510108Z",
"structure_string": "Ca12 In4 P12\n1.0\n4.158868 0.000000 0.000000\n0.000000 12.121517 0.000000\n0.000000 0.000000 13.595124\nCa In P\n12 4 12\ndirect\n0.750000 0.846985 0.004407 Ca\n0.750000 0.767988 0.288803 Ca\n0.750000 0.346985 0.495593 Ca\n0.250000 0.653015 0.504407 Ca\n0.250000 0.153015 0.995593 Ca\n0.250000 0.434406 0.897291 Ca\n0.250000 0.934406 0.602709 Ca\n0.750000 0.565594 0.102709 Ca\n0.250000 0.232012 0.711197 Ca\n0.250000 0.732012 0.788803 Ca\n0.750000 0.065594 0.397291 Ca\n0.750000 0.267988 0.211197 Ca\n0.250000 0.448090 0.300294 In\n0.750000 0.051910 0.800294 In\n0.750000 0.551910 0.699706 In\n0.250000 0.948090 0.199706 In\n0.250000 0.948889 0.867349 P\n0.750000 0.551111 0.367349 P\n0.250000 0.246036 0.371910 P\n0.750000 0.253964 0.871910 P\n0.250000 0.395282 0.113467 P\n0.250000 0.895282 0.386533 P\n0.250000 0.746036 0.128090 P\n0.750000 0.604718 0.886533 P\n0.750000 0.753964 0.628090 P\n0.250000 0.448889 0.632651 P\n0.750000 0.104718 0.613467 P\n0.750000 0.051111 0.132651 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"In",
"P"
],
"chemical_system": "Ca-In-P",
"density": 3.178573626075391,
"density_atomic": 0.04085476784595569,
"volume": 685.354524729524,
"volume_molar": 14.740362208657482,
"formula_full": "Ca12 In4 P12",
"formula_reduced": "Ca3InP3",
"formula_anonymous": "AB3C3",
"energy": -126.76718964,
"energy_per_atom": -4.52739963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.76718964,
"band_gap": 0.9918000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.322000Z",
"spacegroup": 62
},
{
"id": "mp-669474",
"created_at": "2022-09-04T14:45:28.517024Z",
"structure_string": "Rb4 Te4 N4 O12 F16\n1.0\n-8.209743 0.000000 0.000000\n2.588367 7.957061 0.000000\n-0.129102 -3.726824 -10.131416\nRb Te N O F\n4 4 4 12 16\ndirect\n0.117281 0.259046 0.777757 Rb\n0.598810 0.233823 0.851991 Rb\n0.401190 0.766177 0.148009 Rb\n0.882719 0.740954 0.222243 Rb\n0.180103 0.759710 0.538841 Te\n0.684142 0.758414 0.829480 Te\n0.315858 0.241586 0.170520 Te\n0.819897 0.240290 0.461159 Te\n0.015911 0.673789 0.872553 N\n0.482462 0.329776 0.538556 N\n0.517538 0.670224 0.461444 N\n0.984089 0.326211 0.127447 N\n0.369136 0.393913 0.587519 O\n0.630864 0.606087 0.412481 O\n0.148858 0.640453 0.893972 O\n0.019035 0.795143 0.825902 O\n0.368167 0.617639 0.391762 O\n0.463684 0.216689 0.424143 O\n0.131841 0.415652 0.102274 O\n0.631833 0.382361 0.608238 O\n0.980965 0.204857 0.174098 O\n0.851142 0.359547 0.106028 O\n0.536316 0.783311 0.575857 O\n0.868159 0.584348 0.897726 O\n0.014407 0.155561 0.424814 F\n0.267715 0.143476 0.982056 F\n0.988952 0.439510 0.604908 F\n0.011048 0.560490 0.395092 F\n0.784274 0.139200 0.598408 F\n0.309106 0.015891 0.650110 F\n0.812372 0.012643 0.845694 F\n0.985593 0.844439 0.575186 F\n0.187628 0.987357 0.154306 F\n0.509439 0.564846 0.878677 F\n0.732285 0.856524 0.017944 F\n0.494764 0.852581 0.846360 F\n0.505236 0.147419 0.153640 F\n0.690894 0.984109 0.349890 F\n0.490561 0.435154 0.121323 F\n0.215726 0.860800 0.401592 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Rb",
"Te",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Rb-Te",
"density": 3.523269377940056,
"density_atomic": 0.0604376534092935,
"volume": 661.8390646161189,
"volume_molar": 9.964220018962507,
"formula_full": "Rb4 Te4 N4 O12 F16",
"formula_reduced": "RbTeNO3F4",
"formula_anonymous": "ABCD3E4",
"energy": -217.96152222,
"energy_per_atom": -5.4490380555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.32552222000004,
"band_gap": 3.1862000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.863000Z",
"spacegroup": 2
}
]
}