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=-created_at&page=10257",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10255",
"results": [
{
"id": "mp-1210008",
"created_at": "2022-09-04T14:40:23.689101Z",
"structure_string": "Pr8 Mo12 O48\n1.0\n10.738894 0.000000 0.000000\n0.000000 10.768471 0.000000\n0.000000 0.000000 11.071157\nPr Mo O\n8 12 48\ndirect\n0.007392 0.189031 0.474576 Pr\n0.992608 0.810969 0.474576 Pr\n0.507392 0.310969 0.474576 Pr\n0.492608 0.689031 0.474576 Pr\n0.310518 0.004998 0.999771 Pr\n0.689482 0.995002 0.999771 Pr\n0.810518 0.495002 0.999771 Pr\n0.189482 0.504998 0.999771 Pr\n0.496620 0.293107 0.094657 Mo\n0.503380 0.706893 0.094657 Mo\n0.996620 0.206893 0.094657 Mo\n0.003380 0.793107 0.094657 Mo\n0.293939 0.011468 0.380162 Mo\n0.706061 0.988532 0.380162 Mo\n0.793939 0.488532 0.380162 Mo\n0.206061 0.511468 0.380162 Mo\n0.257376 0.256689 0.737498 Mo\n0.742624 0.743311 0.737498 Mo\n0.757376 0.243311 0.737498 Mo\n0.242624 0.756689 0.737498 Mo\n0.006329 0.370001 0.048236 O\n0.993671 0.629999 0.048236 O\n0.506329 0.129999 0.048236 O\n0.493671 0.870001 0.048236 O\n0.307094 0.010950 0.220404 O\n0.692906 0.989050 0.220404 O\n0.807094 0.489050 0.220404 O\n0.192906 0.510950 0.220404 O\n0.183124 0.372160 0.829232 O\n0.816876 0.627840 0.829232 O\n0.683124 0.127840 0.829232 O\n0.316876 0.872160 0.829232 O\n0.115862 0.388019 0.443300 O\n0.884138 0.611981 0.443300 O\n0.615862 0.111981 0.443300 O\n0.384138 0.888019 0.443300 O\n0.342328 0.161598 0.430964 O\n0.657672 0.838402 0.430964 O\n0.842328 0.338402 0.430964 O\n0.157672 0.661598 0.430964 O\n0.373923 0.328460 0.645205 O\n0.626077 0.671540 0.645205 O\n0.873923 0.171540 0.645205 O\n0.126077 0.828460 0.645205 O\n0.369363 0.493984 0.425429 O\n0.630637 0.506016 0.425429 O\n0.869363 0.006016 0.425429 O\n0.130637 0.993984 0.425429 O\n0.114079 0.117888 0.019732 O\n0.885921 0.882112 0.019732 O\n0.614079 0.382112 0.019732 O\n0.385921 0.617888 0.019732 O\n0.146402 0.181532 0.641059 O\n0.853598 0.818468 0.641059 O\n0.646402 0.318468 0.641059 O\n0.353598 0.681532 0.641059 O\n0.329292 0.144417 0.834242 O\n0.670708 0.855583 0.834242 O\n0.829292 0.355583 0.834242 O\n0.170708 0.644417 0.834242 O\n0.343387 0.344286 0.056635 O\n0.656613 0.655714 0.056635 O\n0.843387 0.155714 0.056635 O\n0.156613 0.844286 0.056635 O\n0.020075 0.194779 0.253236 O\n0.979924 0.805221 0.253236 O\n0.520076 0.305221 0.253236 O\n0.479925 0.694779 0.253236 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 3.9513494504719606,
"density_atomic": 0.05311318004752434,
"volume": 1280.2848547037722,
"volume_molar": 11.338317070473918,
"formula_full": "Pr8 Mo12 O48",
"formula_reduced": "Pr2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -584.66237028,
"energy_per_atom": -8.597976033529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.26237028,
"band_gap": 3.7771,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.433000Z",
"spacegroup": 32
},
{
"id": "mp-557740",
"created_at": "2022-09-04T14:40:23.684857Z",
"structure_string": "Mn39 Si6 Sb3 O72\n1.0\n5.912457 -10.240675 0.000000\n5.912457 10.240675 0.000000\n0.000000 0.000000 11.159582\nMn Si Sb O\n39 6 3 72\ndirect\n0.000000 0.522456 0.257204 Mn\n0.000000 0.161937 0.729596 Mn\n0.336086 0.828935 0.722047 Mn\n0.661776 0.661776 0.490282 Mn\n0.831592 0.504321 0.489105 Mn\n0.338224 0.000000 0.490282 Mn\n0.834011 0.000000 0.501047 Mn\n0.830849 0.501121 0.990513 Mn\n0.000000 0.832813 0.991065 Mn\n0.670272 0.169151 0.990513 Mn\n0.828935 0.336086 0.722047 Mn\n0.158451 0.330210 0.258850 Mn\n0.498879 0.329728 0.990513 Mn\n0.167187 0.167187 0.991065 Mn\n0.169151 0.670272 0.990513 Mn\n0.329728 0.498879 0.990513 Mn\n0.832813 0.000000 0.991065 Mn\n0.168408 0.672729 0.489105 Mn\n0.504321 0.831592 0.489105 Mn\n0.327271 0.495679 0.489105 Mn\n0.000000 0.834011 0.501047 Mn\n0.838063 0.838063 0.729596 Mn\n0.492848 0.663914 0.722047 Mn\n0.000000 0.338224 0.490282 Mn\n0.165989 0.165989 0.501047 Mn\n0.672729 0.168408 0.489105 Mn\n0.171760 0.841549 0.258850 Mn\n0.522456 0.000000 0.257204 Mn\n0.161937 0.000000 0.729596 Mn\n0.841549 0.171760 0.258850 Mn\n0.171065 0.507152 0.722047 Mn\n0.669790 0.828240 0.258850 Mn\n0.828240 0.669790 0.258850 Mn\n0.495679 0.327271 0.489105 Mn\n0.501121 0.830849 0.990513 Mn\n0.330210 0.158451 0.258850 Mn\n0.663914 0.492848 0.722047 Mn\n0.477544 0.477544 0.257204 Mn\n0.507152 0.171065 0.722047 Mn\n0.333333 0.666667 0.233347 Si\n0.000000 0.000000 0.225975 Si\n0.667447 0.000000 0.748550 Si\n0.332553 0.332553 0.748550 Si\n0.666667 0.333333 0.233347 Si\n0.000000 0.667447 0.748550 Si\n0.659539 0.659539 0.991638 Sb\n0.000000 0.340461 0.991638 Sb\n0.340461 0.000000 0.991638 Sb\n0.661158 0.513128 0.897745 O\n0.473126 0.662650 0.543843 O\n0.459773 0.330639 0.695425 O\n0.533411 0.325705 0.284601 O\n0.851680 0.193623 0.082972 O\n0.810475 0.337350 0.543843 O\n0.662650 0.473126 0.543843 O\n0.000000 0.335352 0.692498 O\n0.816309 0.142939 0.435474 O\n0.203789 0.203789 0.697085 O\n0.330579 0.330579 0.897928 O\n0.669361 0.129134 0.695425 O\n0.148320 0.341943 0.082972 O\n0.139216 0.000000 0.555413 O\n0.000000 0.000000 0.773798 O\n0.354736 0.000000 0.290348 O\n0.513128 0.661158 0.897745 O\n0.130090 0.000000 0.274024 O\n0.461781 0.461781 0.434339 O\n0.000000 0.692252 0.224439 O\n0.507266 0.507266 0.082033 O\n0.189525 0.526874 0.543843 O\n0.326630 0.183691 0.435474 O\n0.666667 0.333333 0.083790 O\n0.645264 0.645264 0.290348 O\n0.658057 0.806377 0.082972 O\n0.000000 0.538219 0.434339 O\n0.666667 0.333333 0.758770 O\n0.526874 0.189525 0.543843 O\n0.806377 0.658057 0.082972 O\n0.000000 0.130090 0.274024 O\n0.338842 0.851970 0.897745 O\n0.669421 0.000000 0.897928 O\n0.330639 0.459773 0.695425 O\n0.000000 0.189986 0.901774 O\n0.692252 0.000000 0.224439 O\n0.337350 0.810475 0.543843 O\n0.000000 0.354736 0.290348 O\n0.325705 0.533411 0.284601 O\n0.307748 0.307748 0.224439 O\n0.333333 0.666667 0.083790 O\n0.000000 0.000000 0.075173 O\n0.193623 0.851680 0.082972 O\n0.189986 0.000000 0.901774 O\n0.335352 0.000000 0.692498 O\n0.129134 0.669361 0.695425 O\n0.207706 0.674295 0.284601 O\n0.466589 0.792294 0.284601 O\n0.792294 0.466589 0.284601 O\n0.674295 0.207706 0.284601 O\n0.492734 0.000000 0.082033 O\n0.810014 0.810014 0.901774 O\n0.000000 0.796211 0.697085 O\n0.000000 0.669421 0.897928 O\n0.142939 0.816309 0.435474 O\n0.000000 0.492734 0.082033 O\n0.486872 0.148030 0.897745 O\n0.851970 0.338842 0.897745 O\n0.673370 0.857061 0.435474 O\n0.664648 0.664648 0.692498 O\n0.796211 0.000000 0.697085 O\n0.860784 0.860784 0.555413 O\n0.148030 0.486872 0.897745 O\n0.869910 0.869910 0.274024 O\n0.341943 0.148320 0.082972 O\n0.538219 0.000000 0.434339 O\n0.857061 0.673370 0.435474 O\n0.000000 0.139216 0.555413 O\n0.333333 0.666667 0.758770 O\n0.183691 0.326630 0.435474 O\n0.540227 0.870866 0.695425 O\n0.870866 0.540227 0.695425 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si",
"density": 4.704184702619287,
"density_atomic": 0.08879872783186074,
"volume": 1351.37071138247,
"volume_molar": 6.781787202405473,
"formula_full": "Mn39 Si6 Sb3 O72",
"formula_reduced": "Mn13Si2SbO24",
"formula_anonymous": "AB2C13D24",
"energy": -1024.86884138,
"energy_per_atom": -8.540573678166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.35284138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 167.9868469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.064000Z",
"spacegroup": 157
},
{
"id": "mp-756553",
"created_at": "2022-09-04T14:40:23.684469Z",
"structure_string": "Li5 Cu3 Sb2 O10\n1.0\n5.264705 0.000000 0.000000\n-1.340695 5.346987 0.000000\n-1.959144 -2.405348 7.256685\nLi Cu Sb O\n5 3 2 10\ndirect\n0.223990 0.889986 0.383103 Li\n0.419490 0.299335 0.807478 Li\n0.500000 0.500000 0.500000 Li\n0.580510 0.700665 0.192522 Li\n0.776010 0.110014 0.616897 Li\n0.000000 0.500000 0.000000 Cu\n0.708230 0.888083 0.898405 Cu\n0.291770 0.111917 0.101595 Cu\n0.109114 0.694682 0.700892 Sb\n0.890886 0.305318 0.299108 Sb\n0.056951 0.030785 0.829792 O\n0.357082 0.667813 0.927089 O\n0.137893 0.337597 0.550530 O\n0.212942 0.521092 0.249574 O\n0.445821 0.889966 0.659059 O\n0.554179 0.110034 0.340941 O\n0.787058 0.478908 0.750426 O\n0.862107 0.662403 0.449470 O\n0.642918 0.332187 0.072911 O\n0.943049 0.969215 0.170208 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-Li-O-Sb",
"density": 5.111867120634085,
"density_atomic": 0.09790583028419109,
"volume": 204.27792647226457,
"volume_molar": 6.150952136884538,
"formula_full": "Li5 Cu3 Sb2 O10",
"formula_reduced": "Li5Cu3(SbO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -115.25521672,
"energy_per_atom": -5.762760836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.38521672,
"band_gap": 0.0216000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.382000Z",
"spacegroup": 2
},
{
"id": "mp-1202130",
"created_at": "2022-09-04T14:40:23.682691Z",
"structure_string": "K4 U4 Se8 O32\n1.0\n10.240241 0.000000 0.000000\n0.000000 9.050216 0.000000\n0.000000 8.387468 9.743393\nK U Se O\n4 4 8 32\ndirect\n0.551223 0.281997 0.441254 K\n0.948777 0.281997 0.941254 K\n0.448777 0.718003 0.558746 K\n0.051223 0.718003 0.058746 K\n0.796812 0.809767 0.309757 U\n0.703188 0.809767 0.809757 U\n0.203188 0.190233 0.690243 U\n0.296812 0.190233 0.190243 U\n0.959379 0.204533 0.303132 Se\n0.540621 0.204533 0.803132 Se\n0.040621 0.795467 0.696868 Se\n0.459379 0.795467 0.196868 Se\n0.129765 0.718757 0.400231 Se\n0.370235 0.718757 0.900231 Se\n0.870235 0.281243 0.599769 Se\n0.629765 0.281243 0.099769 Se\n0.859604 0.385376 0.254473 O\n0.640396 0.385376 0.754473 O\n0.140396 0.614624 0.745527 O\n0.359604 0.614624 0.245527 O\n0.906461 0.109311 0.230855 O\n0.593539 0.109311 0.730855 O\n0.093539 0.890689 0.769145 O\n0.406461 0.890689 0.269145 O\n0.973153 0.705441 0.458032 O\n0.526847 0.705441 0.958032 O\n0.026847 0.294559 0.541968 O\n0.473153 0.294559 0.041968 O\n0.191201 0.911439 0.384747 O\n0.308799 0.911439 0.884747 O\n0.808799 0.088561 0.615253 O\n0.691201 0.088561 0.115253 O\n0.787979 0.471524 0.454684 O\n0.712021 0.471524 0.954684 O\n0.212021 0.528476 0.545316 O\n0.287979 0.528476 0.045316 O\n0.607768 0.689785 0.269975 O\n0.892232 0.689785 0.769975 O\n0.392232 0.310215 0.730025 O\n0.107768 0.310215 0.230025 O\n0.906072 0.826952 0.188674 O\n0.593928 0.826952 0.688674 O\n0.093928 0.173048 0.811326 O\n0.406072 0.173048 0.311326 O\n0.694697 0.817393 0.422266 O\n0.805303 0.817393 0.922266 O\n0.305303 0.182607 0.577734 O\n0.194697 0.182607 0.077734 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"U",
"Se",
"O"
],
"chemical_system": "K-O-Se-U",
"density": 4.141625774826535,
"density_atomic": 0.05315717528248438,
"volume": 902.9825182568777,
"volume_molar": 11.32893297658789,
"formula_full": "K4 U4 Se8 O32",
"formula_reduced": "KU(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -337.34412849,
"energy_per_atom": -7.028002676875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.36012849,
"band_gap": 0.0643,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.926000Z",
"spacegroup": 14
},
{
"id": "mp-530316",
"created_at": "2022-09-04T14:40:23.676881Z",
"structure_string": "Dy16 Ti8 O40\n1.0\n-7.255053 0.000000 0.000000\n3.619665 6.568541 0.000000\n-0.063000 -0.580695 -17.720764\nDy Ti O\n16 8 40\ndirect\n0.984709 0.467763 0.001029 Dy\n0.337461 0.694222 0.656299 Dy\n0.153705 0.818668 0.827346 Dy\n0.538668 0.548874 0.000005 Dy\n0.305535 0.162840 0.669226 Dy\n0.611340 0.289057 0.844783 Dy\n0.484847 0.008700 0.494868 Dy\n0.674978 0.843575 0.841577 Dy\n0.485777 0.491239 0.479433 Dy\n0.840556 0.204991 0.682070 Dy\n0.004985 0.020615 0.495411 Dy\n0.810183 0.620120 0.172026 Dy\n0.006707 0.531286 0.498370 Dy\n0.316561 0.143375 0.149422 Dy\n0.145305 0.807354 0.327357 Dy\n0.304541 0.623449 0.174619 Dy\n0.988197 0.983155 0.997378 Ti\n0.483282 0.973745 0.004010 Ti\n0.168367 0.344191 0.836312 Ti\n0.826671 0.651617 0.662639 Ti\n0.655185 0.314320 0.335779 Ti\n0.834844 0.164749 0.168800 Ti\n0.661959 0.829777 0.325573 Ti\n0.144442 0.318296 0.335408 Ti\n0.463589 0.513373 0.871881 O\n0.099093 0.240699 0.950472 O\n0.274348 0.148263 0.803667 O\n0.690480 0.897483 0.976172 O\n0.455665 0.955713 0.881476 O\n0.690954 0.334623 0.450302 O\n0.672590 0.407179 0.717775 O\n0.515714 0.026833 0.631850 O\n0.113333 0.816121 0.702441 O\n0.646718 0.309717 0.966996 O\n0.666914 0.765611 0.713356 O\n0.672397 0.842744 0.434621 O\n0.061992 0.520265 0.874028 O\n0.844505 0.162658 0.805778 O\n0.983849 0.486939 0.618835 O\n0.774266 0.658022 0.561881 O\n0.976595 0.088563 0.096452 O\n0.996113 0.040352 0.341972 O\n0.772698 0.654089 0.303850 O\n0.929395 0.823776 0.897977 O\n0.209858 0.419151 0.733686 O\n0.124918 0.331234 0.450299 O\n0.992842 0.070367 0.616643 O\n0.973130 0.448535 0.128893 O\n0.163393 0.838548 0.202879 O\n0.969842 0.453881 0.339188 O\n0.349934 0.205921 0.542685 O\n0.415490 0.347505 0.356021 O\n0.154239 0.842731 0.452979 O\n0.124687 0.288522 0.224031 O\n0.322282 0.694482 0.033548 O\n0.356600 0.678380 0.537990 O\n0.521838 0.036168 0.347220 O\n0.593258 0.080554 0.098674 O\n0.368101 0.655196 0.303109 O\n0.259776 0.029469 0.025805 O\n0.698643 0.906657 0.216330 O\n0.479754 0.475701 0.122551 O\n0.866858 0.694041 0.044257 O\n0.651214 0.287289 0.225021 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 7.123852788830992,
"density_atomic": 0.07578583285522258,
"volume": 844.4850124199645,
"volume_molar": 7.946261897661523,
"formula_full": "Dy16 Ti8 O40",
"formula_reduced": "Dy2TiO5",
"formula_anonymous": "AB2C5",
"energy": -576.78683933,
"energy_per_atom": -9.01229436453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.30683933,
"band_gap": 2.5157000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.938000Z",
"spacegroup": 1
},
{
"id": "mp-728880",
"created_at": "2022-09-04T14:40:23.676217Z",
"structure_string": "Ge8 Br28 N12\n1.0\n12.221167 0.000000 0.000000\n0.000000 11.240028 0.000000\n0.000000 2.827230 14.719559\nGe Br N\n8 28 12\ndirect\n0.524217 0.312866 0.945427 Ge\n0.024217 0.687134 0.554573 Ge\n0.475783 0.687134 0.054573 Ge\n0.975783 0.312866 0.445427 Ge\n0.516718 0.759919 0.620606 Ge\n0.016718 0.240081 0.879394 Ge\n0.483282 0.240081 0.379394 Ge\n0.983282 0.759919 0.120606 Ge\n0.434966 0.812629 0.914661 Br\n0.934966 0.187371 0.585339 Br\n0.565034 0.187371 0.085339 Br\n0.065034 0.812629 0.414661 Br\n0.494452 0.190879 0.835405 Br\n0.994452 0.809121 0.664595 Br\n0.505548 0.809121 0.164595 Br\n0.005548 0.190879 0.335405 Br\n0.363826 0.426303 0.956405 Br\n0.863826 0.573697 0.543595 Br\n0.636174 0.573697 0.043595 Br\n0.136174 0.426303 0.456405 Br\n0.581022 0.570960 0.686658 Br\n0.081022 0.429040 0.813342 Br\n0.418978 0.429040 0.313342 Br\n0.918978 0.570960 0.186658 Br\n0.561806 0.804084 0.468686 Br\n0.061806 0.195916 0.031314 Br\n0.438194 0.195916 0.531314 Br\n0.938194 0.804084 0.968686 Br\n0.596976 0.901804 0.692283 Br\n0.096976 0.098196 0.807717 Br\n0.403024 0.098196 0.307717 Br\n0.903024 0.901804 0.192283 Br\n0.828562 0.237908 0.864814 Br\n0.328562 0.762092 0.635186 Br\n0.171438 0.762092 0.135186 Br\n0.671438 0.237908 0.364814 Br\n0.680505 0.957958 0.962030 N\n0.180505 0.042042 0.537970 N\n0.319495 0.042042 0.037970 N\n0.819495 0.957958 0.462030 N\n0.819065 0.295248 0.137425 N\n0.319065 0.704752 0.362575 N\n0.180935 0.704752 0.862575 N\n0.680935 0.295248 0.637425 N\n0.690039 0.609000 0.326716 N\n0.190039 0.391000 0.173284 N\n0.309961 0.391000 0.673284 N\n0.809961 0.609000 0.826716 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ge",
"Br",
"N"
],
"chemical_system": "Br-Ge-N",
"density": 2.4526667824097386,
"density_atomic": 0.02373921571848481,
"volume": 2021.9707579734513,
"volume_molar": 25.36790107733337,
"formula_full": "Ge8 Br28 N12",
"formula_reduced": "Ge2Br7N3",
"formula_anonymous": "A2B3C7",
"energy": -158.76382692,
"energy_per_atom": -3.3075797275000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.47982692,
"band_gap": 0.4095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.911000Z",
"spacegroup": 14
},
{
"id": "mp-865309",
"created_at": "2022-09-04T14:40:23.675388Z",
"structure_string": "Tm2 Co1 Ir1\n1.0\n0.000000 3.351075 3.351075\n3.351075 0.000000 3.351075\n3.351075 3.351075 0.000000\nTm Co Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Co",
"Ir"
],
"chemical_system": "Co-Ir-Tm",
"density": 12.99558034146779,
"density_atomic": 0.053146852821453386,
"volume": 75.26315835554708,
"volume_molar": 11.331133341481866,
"formula_full": "Tm2 Co1 Ir1",
"formula_reduced": "Tm2CoIr",
"formula_anonymous": "ABC2",
"energy": -27.34700604,
"energy_per_atom": -6.83675151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.34700604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2233786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.669000Z",
"spacegroup": 225
},
{
"id": "mp-971707",
"created_at": "2022-09-04T14:40:23.675149Z",
"structure_string": "Tm2 Mg2 O5\n1.0\n3.842654 0.000000 0.000000\n0.000000 3.842654 0.000000\n0.000000 0.000000 7.140871\nTm Mg O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.236062 Mg\n0.500000 0.500000 0.763938 Mg\n0.500000 0.000000 0.196579 O\n0.500000 0.000000 0.803421 O\n0.000000 0.500000 0.196579 O\n0.000000 0.500000 0.803421 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"O"
],
"chemical_system": "Mg-O-Tm",
"density": 7.346223062566305,
"density_atomic": 0.0853549591469983,
"volume": 105.44202809001644,
"volume_molar": 7.055408168643922,
"formula_full": "Tm2 Mg2 O5",
"formula_reduced": "Tm2Mg2O5",
"formula_anonymous": "A2B2C5",
"energy": -65.36582759,
"energy_per_atom": -7.262869732222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.93082759,
"band_gap": 2.1944,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.681000Z",
"spacegroup": 123
},
{
"id": "mp-1220217",
"created_at": "2022-09-04T14:40:23.673691Z",
"structure_string": "Nd1 Ga3 Ag1\n1.0\n-2.230224 2.230224 5.260692\n2.230224 -2.230224 5.260692\n2.230224 2.230224 -5.260692\nNd Ga Ag\n1 3 1\ndirect\n0.998256 0.998256 0.000000 Nd\n0.382598 0.382598 0.000000 Ga\n0.748753 0.248753 0.500000 Ga\n0.248753 0.748753 0.500000 Ga\n0.621639 0.621639 0.000000 Ag\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Nd",
"density": 7.318349264913989,
"density_atomic": 0.04777164179458445,
"volume": 104.66460460998466,
"volume_molar": 12.606099631021449,
"formula_full": "Nd1 Ga3 Ag1",
"formula_reduced": "NdGa3Ag",
"formula_anonymous": "ABC3",
"energy": -18.87113807,
"energy_per_atom": -3.774227614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.87113807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.216000Z",
"spacegroup": 107
},
{
"id": "mp-1096864",
"created_at": "2022-09-04T14:40:23.673158Z",
"structure_string": "C12 N4\n1.0\n3.732127 0.000000 0.000000\n0.000000 6.558219 0.000000\n0.000000 0.000000 6.834385\nC N\n12 4\ndirect\n0.268740 0.681211 0.245514 C\n0.231260 0.318789 0.745514 C\n0.768740 0.818789 0.754486 C\n0.731260 0.181211 0.254486 C\n0.954344 0.795692 0.250545 C\n0.545656 0.204308 0.750545 C\n0.454344 0.704308 0.749455 C\n0.045656 0.295692 0.249455 C\n0.761664 0.969881 0.262371 C\n0.738336 0.030119 0.762371 C\n0.261664 0.530119 0.737629 C\n0.238336 0.469881 0.237629 C\n0.583512 0.779464 0.307144 N\n0.916488 0.220536 0.807144 N\n0.083512 0.720536 0.692856 N\n0.416488 0.279464 0.192856 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"C",
"N"
],
"chemical_system": "C-N",
"density": 1.9868917470781182,
"density_atomic": 0.0956485109948417,
"volume": 167.27913308407776,
"volume_molar": 6.2961155352693075,
"formula_full": "C12 N4",
"formula_reduced": "C3N",
"formula_anonymous": "AB3",
"energy": -129.18843431,
"energy_per_atom": -8.074277144375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.74443431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.837000Z",
"spacegroup": 19
},
{
"id": "mp-30106",
"created_at": "2022-09-04T14:40:23.661215Z",
"structure_string": "As2 Cl10\n1.0\n6.789455 0.000000 0.000000\n0.000000 7.736853 0.000000\n0.000000 0.000000 8.063464\nAs Cl\n2 10\ndirect\n0.825135 0.000000 0.500000 As\n0.174865 0.500000 0.000000 As\n0.826177 0.000000 0.220233 Cl\n0.826177 0.000000 0.779767 Cl\n0.339247 0.258376 0.000000 Cl\n0.339247 0.741624 0.000000 Cl\n0.660753 0.758376 0.500000 Cl\n0.660753 0.241624 0.500000 Cl\n0.854768 0.500000 0.000000 Cl\n0.145232 0.000000 0.500000 Cl\n0.173823 0.500000 0.720233 Cl\n0.173823 0.500000 0.279767 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Cl"
],
"chemical_system": "As-Cl",
"density": 1.977334704240596,
"density_atomic": 0.028330897651227108,
"volume": 423.5658237069745,
"volume_molar": 21.25644176240621,
"formula_full": "As2 Cl10",
"formula_reduced": "AsCl5",
"formula_anonymous": "AB5",
"energy": -39.21329452,
"energy_per_atom": -3.267774543333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.07329452,
"band_gap": 1.4376,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.734000Z",
"spacegroup": 59
},
{
"id": "mp-18169",
"created_at": "2022-09-04T14:40:23.660075Z",
"structure_string": "Rb4 Eu4 P4 O16\n1.0\n5.529720 0.000000 0.000000\n0.000000 7.709945 0.000000\n0.000000 0.000000 10.428698\nRb Eu P O\n4 4 4 16\ndirect\n0.250000 0.142292 0.430740 Rb\n0.250000 0.642292 0.069260 Rb\n0.750000 0.857708 0.569260 Rb\n0.750000 0.357708 0.930740 Rb\n0.250000 0.034131 0.826345 Eu\n0.750000 0.965869 0.173655 Eu\n0.250000 0.534131 0.673655 Eu\n0.750000 0.465869 0.326345 Eu\n0.250000 0.702826 0.393144 P\n0.750000 0.297174 0.606856 P\n0.750000 0.797174 0.893144 P\n0.250000 0.202826 0.106856 P\n0.250000 0.293363 0.972748 O\n0.750000 0.706637 0.027252 O\n0.250000 0.793363 0.527252 O\n0.750000 0.206637 0.472748 O\n0.250000 0.002860 0.082607 O\n0.750000 0.997140 0.917393 O\n0.250000 0.502860 0.417393 O\n0.750000 0.497140 0.582607 O\n0.483093 0.752788 0.317050 O\n0.983093 0.247212 0.682950 O\n0.016907 0.252788 0.182950 O\n0.516907 0.747212 0.817050 O\n0.483093 0.252788 0.182950 O\n0.983093 0.747212 0.817050 O\n0.016907 0.752788 0.317050 O\n0.516907 0.247212 0.682950 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Eu",
"P",
"O"
],
"chemical_system": "Eu-O-P-Rb",
"density": 4.965805703436713,
"density_atomic": 0.06297577476194045,
"volume": 444.6154113362629,
"volume_molar": 9.56263068261527,
"formula_full": "Rb4 Eu4 P4 O16",
"formula_reduced": "RbEuPO4",
"formula_anonymous": "ABCD4",
"energy": -229.18247381,
"energy_per_atom": -8.185088350357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.19047381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.401000Z",
"spacegroup": 62
}
]
}