HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1772",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1770",
"results": [
{
"id": "mp-770816",
"created_at": "2022-09-04T14:47:00.266206Z",
"structure_string": "Dy8 Ti4 O20\n1.0\n3.721375 0.000000 0.000000\n0.000000 10.449100 0.000000\n0.000000 0.000000 11.301187\nDy Ti O\n8 4 20\ndirect\n0.250000 0.136075 0.944784 Dy\n0.250000 0.636075 0.555216 Dy\n0.750000 0.863925 0.055216 Dy\n0.750000 0.363925 0.444784 Dy\n0.750000 0.385605 0.776797 Dy\n0.750000 0.885605 0.723203 Dy\n0.250000 0.614395 0.223203 Dy\n0.250000 0.114395 0.276797 Dy\n0.250000 0.175529 0.620697 Ti\n0.250000 0.675529 0.879303 Ti\n0.750000 0.824471 0.379303 Ti\n0.750000 0.324471 0.120697 Ti\n0.250000 0.225925 0.458069 O\n0.250000 0.725925 0.041931 O\n0.750000 0.774075 0.541931 O\n0.750000 0.274075 0.958069 O\n0.250000 0.494347 0.395306 O\n0.250000 0.994347 0.104694 O\n0.750000 0.505653 0.604694 O\n0.750000 0.005653 0.895306 O\n0.250000 0.262816 0.118191 O\n0.250000 0.762816 0.381809 O\n0.750000 0.737184 0.881809 O\n0.750000 0.237184 0.618191 O\n0.250000 0.009060 0.656656 O\n0.250000 0.509060 0.843344 O\n0.750000 0.990940 0.343344 O\n0.750000 0.490940 0.156656 O\n0.250000 0.259080 0.772095 O\n0.250000 0.759080 0.727905 O\n0.750000 0.740920 0.227905 O\n0.750000 0.240920 0.272095 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.844953537723171,
"density_atomic": 0.0728188130901535,
"volume": 439.44687700941137,
"volume_molar": 8.270034218415885,
"formula_full": "Dy8 Ti4 O20",
"formula_reduced": "Dy2TiO5",
"formula_anonymous": "AB2C5",
"energy": -291.80576738,
"energy_per_atom": -9.118930230625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.06576738,
"band_gap": 3.2941000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.117000Z",
"spacegroup": 62
},
{
"id": "mp-721692",
"created_at": "2022-09-04T14:47:06.939839Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n10.240362 0.000000 0.000000\n0.000000 5.469063 0.000000\n0.000000 4.774382 7.354122\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.716454 0.088048 0.168748 P\n0.783546 0.088048 0.668748 P\n0.283546 0.911952 0.831252 P\n0.216454 0.911952 0.331252 P\n0.079820 0.590876 0.831703 H\n0.420180 0.590876 0.331703 H\n0.920180 0.409124 0.168297 H\n0.579820 0.409124 0.668297 H\n0.718354 0.879919 0.015014 H\n0.781646 0.879919 0.515014 H\n0.281646 0.120081 0.984986 H\n0.218354 0.120081 0.484986 H\n0.958454 0.585003 0.726264 H\n0.541546 0.585003 0.226264 H\n0.041546 0.414997 0.273736 H\n0.458454 0.414997 0.773736 H\n0.619056 0.444523 0.915706 H\n0.880944 0.444523 0.415706 H\n0.380944 0.555477 0.084294 H\n0.119056 0.555477 0.584294 H\n0.864202 0.128504 0.140357 O\n0.635798 0.128504 0.640357 O\n0.135798 0.871496 0.859643 O\n0.364202 0.871496 0.359643 O\n0.672155 0.977258 0.361605 O\n0.827845 0.977258 0.861605 O\n0.327845 0.022742 0.638395 O\n0.172155 0.022742 0.138395 O\n0.665502 0.864420 0.118604 O\n0.834498 0.864420 0.618604 O\n0.334498 0.135580 0.881396 O\n0.165502 0.135580 0.381396 O\n0.643398 0.388613 0.041268 O\n0.856602 0.388613 0.541268 O\n0.356602 0.611387 0.958732 O\n0.143398 0.611387 0.458732 O\n0.039365 0.474661 0.786930 O\n0.460635 0.474661 0.286930 O\n0.960635 0.525339 0.213070 O\n0.539365 0.525339 0.713070 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 2.297619748397699,
"density_atomic": 0.10197418067379606,
"volume": 411.8689625401677,
"volume_molar": 5.905554445457279,
"formula_full": "Mn2 P4 H16 O20",
"formula_reduced": "MnP2(H4O5)2",
"formula_anonymous": "AB2C8D10",
"energy": -271.19909063,
"energy_per_atom": -6.457121205476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.12309063,
"band_gap": 3.755,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0014986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.264000Z",
"spacegroup": 14
},
{
"id": "mp-6560",
"created_at": "2022-09-04T14:47:04.277267Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.815997 0.000000 0.000000\n0.000000 4.709044 0.000000\n0.000000 2.250869 6.787793\nK S O F\n2 2 4 2\ndirect\n0.750000 0.843528 0.289361 K\n0.250000 0.156472 0.710639 K\n0.750000 0.600553 0.815379 S\n0.250000 0.399447 0.184621 S\n0.539780 0.665456 0.692417 O\n0.039780 0.334544 0.307583 O\n0.460220 0.334544 0.307583 O\n0.960220 0.665456 0.692417 O\n0.250000 0.808952 0.117030 F\n0.750000 0.191048 0.882969 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"S",
"O",
"F"
],
"chemical_system": "F-K-O-S",
"density": 2.1823499563841695,
"density_atomic": 0.05379160319907339,
"volume": 185.90262058172416,
"volume_molar": 11.195317487960162,
"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
"energy": -55.96307142,
"energy_per_atom": -5.596307142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.29107142,
"band_gap": 3.9815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.882000Z",
"spacegroup": 11
},
{
"id": "mp-1190787",
"created_at": "2022-09-04T14:47:00.419905Z",
"structure_string": "Er4 Mn4 B16\n1.0\n3.379304 0.000000 0.000000\n0.000000 5.879814 0.000000\n0.000000 0.000000 11.369139\nEr Mn B\n4 4 16\ndirect\n0.000000 0.626296 0.349580 Er\n0.000000 0.373704 0.650420 Er\n0.000000 0.126296 0.150420 Er\n0.000000 0.873704 0.849580 Er\n0.000000 0.628468 0.084152 Mn\n0.000000 0.371532 0.915848 Mn\n0.000000 0.128468 0.415848 Mn\n0.000000 0.871532 0.584152 Mn\n0.500000 0.782492 0.184309 B\n0.500000 0.217508 0.815691 B\n0.500000 0.282492 0.315691 B\n0.500000 0.717508 0.684309 B\n0.500000 0.862959 0.032300 B\n0.500000 0.137041 0.967700 B\n0.500000 0.362959 0.467700 B\n0.500000 0.637041 0.532300 B\n0.500000 0.887385 0.453620 B\n0.500000 0.112615 0.546380 B\n0.500000 0.387385 0.046380 B\n0.500000 0.612615 0.953620 B\n0.500000 0.975715 0.308799 B\n0.500000 0.024285 0.691201 B\n0.500000 0.475715 0.191201 B\n0.500000 0.524285 0.808799 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Er",
"Mn",
"B"
],
"chemical_system": "B-Er-Mn",
"density": 7.804745403681668,
"density_atomic": 0.10624116274069821,
"volume": 225.901142089122,
"volume_molar": 5.668368647939388,
"formula_full": "Er4 Mn4 B16",
"formula_reduced": "ErMnB4",
"formula_anonymous": "ABC4",
"energy": -178.06929212,
"energy_per_atom": -7.419553838333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.06929212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0014152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.883000Z",
"spacegroup": 55
},
{
"id": "mp-731872",
"created_at": "2022-09-04T14:46:59.862518Z",
"structure_string": "Mn2 Al12 Si8 O38\n1.0\n5.744316 0.000000 0.000000\n0.000000 9.613673 0.000000\n0.000000 3.602978 11.405319\nMn Al Si O\n2 12 8 38\ndirect\n0.750000 0.640137 0.620763 Mn\n0.250000 0.359863 0.379237 Mn\n0.750000 0.677042 0.904168 Al\n0.250000 0.322958 0.095832 Al\n0.750000 0.908603 0.134583 Al\n0.250000 0.091397 0.865417 Al\n0.491806 0.069682 0.308104 Al\n0.991806 0.930318 0.691896 Al\n0.508194 0.930318 0.691896 Al\n0.008194 0.069682 0.308104 Al\n0.501303 0.594235 0.165241 Al\n0.001303 0.405765 0.834759 Al\n0.498697 0.405765 0.834759 Al\n0.998697 0.594235 0.165241 Al\n0.750000 0.170201 0.471285 Si\n0.250000 0.829799 0.528715 Si\n0.750000 0.488929 0.415471 Si\n0.250000 0.511071 0.584529 Si\n0.750000 0.323997 0.093845 Si\n0.250000 0.676003 0.906155 Si\n0.750000 0.100146 0.851033 Si\n0.250000 0.899854 0.148967 Si\n0.750000 0.011422 0.988593 O\n0.250000 0.988578 0.011407 O\n0.750000 0.535782 0.835180 O\n0.250000 0.464218 0.164820 O\n0.750000 0.469325 0.138796 O\n0.250000 0.530675 0.861204 O\n0.750000 0.277424 0.832432 O\n0.250000 0.722576 0.167568 O\n0.750000 0.625304 0.471497 O\n0.250000 0.374696 0.528503 O\n0.750000 0.328102 0.509632 O\n0.250000 0.671898 0.490368 O\n0.750000 0.717931 0.158963 O\n0.250000 0.282069 0.841037 O\n0.750000 0.173678 0.200643 O\n0.250000 0.826322 0.799357 O\n0.750000 0.049345 0.605087 O\n0.250000 0.950655 0.394913 O\n0.750000 0.018056 0.401882 O\n0.250000 0.981944 0.598118 O\n0.750000 0.832149 0.784516 O\n0.250000 0.167851 0.215484 O\n0.488250 0.210392 0.396074 O\n0.988250 0.789608 0.603926 O\n0.511750 0.789608 0.603926 O\n0.011750 0.210392 0.396074 O\n0.512918 0.332177 0.014380 O\n0.012918 0.667823 0.985620 O\n0.487082 0.667823 0.985620 O\n0.987082 0.332177 0.014380 O\n0.493277 0.937380 0.209027 O\n0.993277 0.062620 0.790973 O\n0.506723 0.062620 0.790973 O\n0.006723 0.937380 0.209027 O\n0.513539 0.506346 0.329657 O\n0.013539 0.493654 0.670343 O\n0.486461 0.493654 0.670343 O\n0.986461 0.506346 0.329657 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mn",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mn-O-Si",
"density": 3.338535522763024,
"density_atomic": 0.09526122125456166,
"volume": 629.8470585388055,
"volume_molar": 6.32171273965441,
"formula_full": "Mn2 Al12 Si8 O38",
"formula_reduced": "MnAl6Si4O19",
"formula_anonymous": "AB4C6D19",
"energy": -482.56338002,
"energy_per_atom": -8.042723000333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.12138002,
"band_gap": 0.2417000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9982372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.367000Z",
"spacegroup": 11
},
{
"id": "mp-2206",
"created_at": "2022-09-04T14:46:59.110689Z",
"structure_string": "Lu2 Co4\n1.0\n0.000000 3.535742 3.535742\n3.535742 0.000000 3.535742\n3.535742 3.535742 0.000000\nLu Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Lu\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Lu",
"Co"
],
"chemical_system": "Co-Lu",
"density": 11.00089426267747,
"density_atomic": 0.0678702661864629,
"volume": 88.40395562197946,
"volume_molar": 8.873017741605896,
"formula_full": "Lu2 Co4",
"formula_reduced": "LuCo2",
"formula_anonymous": "AB2",
"energy": -39.04889677,
"energy_per_atom": -6.508149461666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.04889677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0269854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.527000Z",
"spacegroup": 227
},
{
"id": "mp-1196998",
"created_at": "2022-09-04T14:47:06.879696Z",
"structure_string": "K6 Ge34\n1.0\n0.000000 7.998151 7.998151\n7.998151 0.000000 7.998151\n7.998151 7.998151 0.000000\nK Ge\n6 34\ndirect\n0.125000 0.625000 0.625000 K\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.625000 0.625000 0.625000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n0.465968 0.844677 0.844677 Ge\n0.844677 0.465968 0.844677 Ge\n0.844677 0.844677 0.465968 Ge\n0.844677 0.844677 0.844677 Ge\n0.784032 0.405323 0.405323 Ge\n0.405323 0.784032 0.405323 Ge\n0.405323 0.405323 0.784032 Ge\n0.405323 0.405323 0.405323 Ge\n0.387415 0.997636 0.997636 Ge\n0.997636 0.387415 0.617313 Ge\n0.997636 0.617313 0.387415 Ge\n0.617313 0.997636 0.997636 Ge\n0.997636 0.997636 0.387415 Ge\n0.387415 0.617313 0.997636 Ge\n0.617313 0.387415 0.997636 Ge\n0.997636 0.997636 0.617313 Ge\n0.997636 0.387415 0.997636 Ge\n0.617313 0.997636 0.387415 Ge\n0.387415 0.997636 0.617313 Ge\n0.997636 0.617313 0.997636 Ge\n0.862585 0.252364 0.252364 Ge\n0.252364 0.862585 0.632687 Ge\n0.252364 0.632687 0.862585 Ge\n0.632687 0.252364 0.252364 Ge\n0.252364 0.252364 0.862585 Ge\n0.862585 0.632687 0.252364 Ge\n0.632687 0.862585 0.252364 Ge\n0.252364 0.252364 0.632687 Ge\n0.252364 0.862585 0.252364 Ge\n0.632687 0.252364 0.862585 Ge\n0.862585 0.252364 0.632687 Ge\n0.252364 0.632687 0.252364 Ge\n",
"nsites": 40,
"nelements": 2,
"elements": [
"K",
"Ge"
],
"chemical_system": "Ge-K",
"density": 4.38847036789588,
"density_atomic": 0.03908959748578519,
"volume": 1023.2901480898053,
"volume_molar": 15.405993275295131,
"formula_full": "K6 Ge34",
"formula_reduced": "K3Ge17",
"formula_anonymous": "A3B17",
"energy": -167.22733496,
"energy_per_atom": -4.180683374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.22733496,
"band_gap": 0.0586999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.905000Z",
"spacegroup": 227
},
{
"id": "mp-21220",
"created_at": "2022-09-04T14:47:00.074752Z",
"structure_string": "Ca2 In8 Rh2\n1.0\n4.285457 0.000000 0.000000\n0.000000 7.586787 0.000000\n0.000000 0.000000 8.780046\nCa In Rh\n2 8 2\ndirect\n0.000000 0.400386 0.250000 Ca\n0.000000 0.599614 0.750000 Ca\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.066816 0.250000 In\n0.500000 0.933184 0.750000 In\n0.500000 0.685912 0.064181 In\n0.500000 0.314088 0.935819 In\n0.500000 0.685912 0.435819 In\n0.500000 0.314088 0.564181 In\n0.000000 0.806163 0.250000 Rh\n0.000000 0.193837 0.750000 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"In",
"Rh"
],
"chemical_system": "Ca-In-Rh",
"density": 7.006611596666447,
"density_atomic": 0.042036778045552406,
"volume": 285.464313820541,
"volume_molar": 14.325885664867595,
"formula_full": "Ca2 In8 Rh2",
"formula_reduced": "CaIn4Rh",
"formula_anonymous": "ABC4",
"energy": -45.47454498,
"energy_per_atom": -3.7895454149999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.47454498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.059000Z",
"spacegroup": 51
},
{
"id": "mp-1189764",
"created_at": "2022-09-04T14:47:07.549079Z",
"structure_string": "Zr10 Fe2 Sb6\n1.0\n4.336729 -7.511435 0.000000\n4.336729 7.511435 0.000000\n0.000000 0.000000 5.798955\nZr Fe Sb\n10 2 6\ndirect\n0.744330 0.744330 0.750000 Zr\n0.255670 0.000000 0.750000 Zr\n0.000000 0.255670 0.750000 Zr\n0.255670 0.255670 0.250000 Zr\n0.744330 0.000000 0.250000 Zr\n0.000000 0.744330 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.390951 0.390951 0.750000 Sb\n0.609049 0.000000 0.750000 Sb\n0.000000 0.609049 0.750000 Sb\n0.609049 0.609049 0.250000 Sb\n0.390951 0.000000 0.250000 Sb\n0.000000 0.390951 0.250000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Zr",
"density": 7.711432523912211,
"density_atomic": 0.047643929486814805,
"volume": 377.80259088372213,
"volume_molar": 12.639891009969265,
"formula_full": "Zr10 Fe2 Sb6",
"formula_reduced": "Zr5FeSb3",
"formula_anonymous": "AB3C5",
"energy": -139.49307051,
"energy_per_atom": -7.749615028333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.34107051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0075354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.301000Z",
"spacegroup": 193
},
{
"id": "mp-13357",
"created_at": "2022-09-04T14:46:59.246807Z",
"structure_string": "Yb4 Mg2 Si4\n1.0\n7.183985 0.000000 0.000000\n0.000000 7.183985 0.000000\n0.000000 0.000000 4.504667\nYb Mg Si\n4 2 4\ndirect\n0.326156 0.826156 0.500000 Yb\n0.826156 0.673844 0.500000 Yb\n0.173844 0.326156 0.500000 Yb\n0.673844 0.173844 0.500000 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.881908 0.381908 0.000000 Si\n0.381908 0.118092 0.000000 Si\n0.118092 0.618092 0.000000 Si\n0.618092 0.881908 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Yb",
"density": 6.0934271400924045,
"density_atomic": 0.04301366756196357,
"volume": 232.4842443531337,
"volume_molar": 14.000528439768065,
"formula_full": "Yb4 Mg2 Si4",
"formula_reduced": "Yb2MgSi2",
"formula_anonymous": "AB2C2",
"energy": -34.86114114,
"energy_per_atom": -3.4861141140000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.14514114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.394886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.881000Z",
"spacegroup": 127
},
{
"id": "mp-1197390",
"created_at": "2022-09-04T14:47:07.649094Z",
"structure_string": "Lu12 In4 S24\n1.0\n3.796285 0.000000 0.000000\n0.000000 13.238192 0.000000\n0.000000 0.000000 16.421857\nLu In S\n12 4 24\ndirect\n0.253045 0.035381 0.775781 Lu\n0.253045 0.964619 0.224219 Lu\n0.746954 0.464619 0.275781 Lu\n0.746954 0.535381 0.724219 Lu\n0.264381 0.246925 0.611448 Lu\n0.264381 0.753075 0.388552 Lu\n0.735619 0.253075 0.111448 Lu\n0.735619 0.746925 0.888552 Lu\n0.748023 0.309563 0.856234 Lu\n0.748023 0.690437 0.143766 Lu\n0.251977 0.190437 0.356234 Lu\n0.251977 0.809563 0.643766 Lu\n0.753052 0.000000 0.500000 In\n0.246948 0.500000 0.000000 In\n0.373714 0.500000 0.500000 In\n0.626286 0.000000 0.000000 In\n0.769287 0.396643 0.594313 S\n0.769287 0.603357 0.405687 S\n0.230713 0.103357 0.094313 S\n0.230713 0.896643 0.905687 S\n0.247106 0.305208 0.979667 S\n0.247106 0.694792 0.020333 S\n0.752894 0.194792 0.479667 S\n0.752894 0.805208 0.520333 S\n0.751156 0.108752 0.882041 S\n0.751156 0.891248 0.117959 S\n0.248844 0.391248 0.382041 S\n0.248844 0.608752 0.617959 S\n0.760106 0.179407 0.716322 S\n0.760106 0.820593 0.283678 S\n0.239894 0.320593 0.216322 S\n0.239894 0.679407 0.783678 S\n0.249758 0.384148 0.756527 S\n0.249758 0.615852 0.243473 S\n0.750242 0.115852 0.256527 S\n0.750242 0.884148 0.743473 S\n0.253508 0.020673 0.607091 S\n0.253508 0.979327 0.392909 S\n0.746492 0.479327 0.107091 S\n0.746492 0.520673 0.892909 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Lu",
"In",
"S"
],
"chemical_system": "In-Lu-S",
"density": 6.696988567860487,
"density_atomic": 0.048467457794235995,
"volume": 825.2960196471664,
"volume_molar": 12.425121997457406,
"formula_full": "Lu12 In4 S24",
"formula_reduced": "Lu3InS6",
"formula_anonymous": "AB3C6",
"energy": -241.50216492,
"energy_per_atom": -6.0375541230000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.43016492,
"band_gap": 1.1641999999999992,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.621000Z",
"spacegroup": 18
},
{
"id": "mp-24410",
"created_at": "2022-09-04T14:46:56.462528Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.783064 -0.052621 -0.459354\n-0.787737 5.825283 -0.683537\n-0.065608 0.129390 5.916133\nCo H Br O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.855621 0.210937 0.614405 H\n0.144379 0.385596 0.789062 H\n0.855620 0.614404 0.210938 H\n0.144381 0.789063 0.385595 H\n0.408741 0.762775 0.762774 Br\n0.591258 0.237225 0.237226 Br\n0.999999 0.767926 0.232074 O\n0.000000 0.232074 0.767926 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Co",
"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 3.2459424211941252,
"density_atomic": 0.06905306261063866,
"volume": 130.33455229563438,
"volume_molar": 8.721033553509905,
"formula_full": "Co1 H4 Br2 O2",
"formula_reduced": "CoH4(BrO)2",
"formula_anonymous": "AB2C2D4",
"energy": -42.90308393,
"energy_per_atom": -4.767009325555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.82308393,
"band_gap": 0.666,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.096000Z",
"spacegroup": 12
}
]
}