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=-energy_above_hull&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=6",
"results": [
{
"id": "mp-753970",
"created_at": "2022-09-04T14:40:33.299826Z",
"structure_string": "Li4 V3 Cr1 O8\n1.0\n5.161933 0.000000 0.000000\n-0.801224 5.162959 0.000000\n-1.695804 -0.308902 5.716426\nLi V Cr O\n4 3 1 8\ndirect\n0.997493 0.756255 0.622674 Li\n0.001186 0.245902 0.873632 Li\n0.998814 0.754098 0.126368 Li\n0.002507 0.243745 0.377326 Li\n0.499066 0.500401 0.749162 V\n0.500000 0.000000 0.000000 V\n0.500934 0.499599 0.250838 V\n0.500000 0.000000 0.500000 Cr\n0.728529 0.878274 0.805632 O\n0.269697 0.126786 0.687694 O\n0.724623 0.370770 0.054971 O\n0.275377 0.629230 0.945029 O\n0.730303 0.873214 0.312306 O\n0.271471 0.121726 0.194368 O\n0.722124 0.368919 0.555013 O\n0.277876 0.631081 0.444987 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.9302019392502117,
"density_atomic": 0.10502298487744008,
"volume": 152.3476029430292,
"volume_molar": 5.73411693357195,
"formula_full": "Li4 V3 Cr1 O8",
"formula_reduced": "Li4V3CrO8",
"formula_anonymous": "AB3C4D8",
"energy": -123.46913494,
"energy_per_atom": -7.71682093375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.87413494,
"band_gap": 0.6795,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.090000Z",
"spacegroup": 2
},
{
"id": "mp-541537",
"created_at": "2022-09-04T14:40:33.149895Z",
"structure_string": "K16 Zn8 Si8 O32\n1.0\n5.500461 0.000000 0.000000\n0.000000 11.068650 0.000000\n0.000000 0.000000 15.796716\nK Zn Si O\n16 8 8 32\ndirect\n0.498359 0.985634 0.938026 K\n0.501641 0.014366 0.438026 K\n0.501641 0.485634 0.938026 K\n0.498359 0.514366 0.438026 K\n0.452488 0.738235 0.816235 K\n0.547512 0.261765 0.316235 K\n0.547512 0.238235 0.816235 K\n0.452488 0.761765 0.316235 K\n0.004733 0.013789 0.061248 K\n0.995267 0.986211 0.561248 K\n0.995267 0.513789 0.061248 K\n0.004733 0.486211 0.561248 K\n0.049862 0.264504 0.185374 K\n0.950138 0.735496 0.685374 K\n0.950138 0.764504 0.185374 K\n0.049862 0.235496 0.685374 K\n0.992403 0.992077 0.811257 Zn\n0.007597 0.007923 0.311257 Zn\n0.007597 0.492077 0.811257 Zn\n0.992403 0.507923 0.311257 Zn\n0.534509 0.259137 0.063762 Zn\n0.465491 0.740863 0.563762 Zn\n0.465491 0.759137 0.063762 Zn\n0.534509 0.240863 0.563762 Zn\n0.509729 0.007518 0.189089 Si\n0.490271 0.992482 0.689089 Si\n0.490271 0.507518 0.189089 Si\n0.509729 0.492482 0.689089 Si\n0.967966 0.735890 0.935639 Si\n0.032034 0.264110 0.435639 Si\n0.032034 0.235890 0.935639 Si\n0.967966 0.764110 0.435639 Si\n0.699133 0.703474 0.977080 O\n0.300867 0.296526 0.477080 O\n0.300867 0.203474 0.977080 O\n0.699133 0.796526 0.477080 O\n0.093288 0.607874 0.902643 O\n0.906712 0.392126 0.402643 O\n0.906712 0.107874 0.902643 O\n0.093288 0.892126 0.402643 O\n0.931662 0.826311 0.853420 O\n0.068338 0.173689 0.353420 O\n0.068338 0.326311 0.853420 O\n0.931662 0.673689 0.353420 O\n0.332997 0.022038 0.776224 O\n0.667003 0.977962 0.276224 O\n0.667003 0.522038 0.776224 O\n0.332997 0.477962 0.276224 O\n0.851568 0.295746 0.008390 O\n0.148432 0.704254 0.508390 O\n0.148432 0.795746 0.008390 O\n0.851568 0.204254 0.508390 O\n0.413192 0.416017 0.110434 O\n0.586808 0.583983 0.610434 O\n0.586808 0.916017 0.110434 O\n0.413192 0.083983 0.610434 O\n0.570793 0.148731 0.160849 O\n0.429207 0.851269 0.660849 O\n0.429207 0.648731 0.160849 O\n0.570793 0.351269 0.660849 O\n0.217954 0.986830 0.210331 O\n0.782046 0.013170 0.710331 O\n0.782046 0.486830 0.210331 O\n0.217954 0.513170 0.710331 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Zn",
"Si",
"O"
],
"chemical_system": "K-O-Si-Zn",
"density": 3.2554969324931093,
"density_atomic": 0.06654561131864807,
"volume": 961.7463681194749,
"volume_molar": 9.049643756616023,
"formula_full": "K16 Zn8 Si8 O32",
"formula_reduced": "K2ZnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -387.7415229,
"energy_per_atom": -6.0584612953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.7575229,
"band_gap": 3.4640000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.398000Z",
"spacegroup": 29
},
{
"id": "mp-1223952",
"created_at": "2022-09-04T14:40:33.150166Z",
"structure_string": "Ho2 Ni1 Sb4\n1.0\n4.311131 0.000000 0.000000\n0.000000 4.311131 0.000000\n0.000000 0.000000 9.219536\nHo Ni Sb\n2 1 4\ndirect\n0.500000 0.000000 0.236296 Ho\n0.000000 0.500000 0.763704 Ho\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.868971 Sb\n0.000000 0.500000 0.131029 Sb\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"Sb"
],
"chemical_system": "Ho-Ni-Sb",
"density": 8.485166922420296,
"density_atomic": 0.04085136157116692,
"volume": 171.3529177676328,
"volume_molar": 14.741591291905568,
"formula_full": "Ho2 Ni1 Sb4",
"formula_reduced": "Ho2NiSb4",
"formula_anonymous": "AB2C4",
"energy": -37.24367931,
"energy_per_atom": -5.320525615714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.47567931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.386000Z",
"spacegroup": 115
},
{
"id": "mp-754463",
"created_at": "2022-09-04T14:40:33.156247Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-0.160750 5.281253 6.527385\n-0.343390 -5.324299 6.571808\n8.909265 0.064955 -0.131003\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.527070 0.757188 0.083581 Na\n0.027075 0.257187 0.083583 Na\n0.472924 0.242813 0.916416 Na\n0.972928 0.742812 0.916420 Na\n0.130287 0.878950 0.264099 Na\n0.630289 0.378943 0.264098 Na\n0.869710 0.121055 0.735901 Na\n0.369715 0.621051 0.735902 Na\n0.256637 0.477432 0.344635 Fe\n0.243363 0.022569 0.655362 Fe\n0.756634 0.977429 0.344612 Fe\n0.743366 0.522571 0.655387 Fe\n0.481881 0.759576 0.426829 P\n0.981900 0.259580 0.426834 P\n0.518100 0.240420 0.573166 P\n0.018119 0.740423 0.573171 P\n0.735637 0.022197 0.066597 C\n0.235636 0.522202 0.066595 C\n0.264364 0.977798 0.933405 C\n0.764362 0.477803 0.933404 C\n0.267875 0.944695 0.070213 O\n0.767873 0.444695 0.070213 O\n0.732127 0.055305 0.929787 O\n0.232125 0.555305 0.929787 O\n0.837587 0.897932 0.121170 O\n0.337587 0.397936 0.121171 O\n0.162413 0.102064 0.878830 O\n0.662414 0.602068 0.878831 O\n0.635186 0.107516 0.165994 O\n0.135185 0.607522 0.165994 O\n0.364815 0.892478 0.834006 O\n0.864814 0.392483 0.834006 O\n0.423441 0.632511 0.317305 O\n0.923439 0.132510 0.317301 O\n0.576561 0.367491 0.682698 O\n0.076559 0.867489 0.682696 O\n0.600382 0.831589 0.334350 O\n0.100378 0.331589 0.334360 O\n0.399623 0.168411 0.665641 O\n0.899617 0.668411 0.665650 O\n0.437709 0.319539 0.430578 O\n0.937706 0.819540 0.430567 O\n0.562294 0.680461 0.569434 O\n0.062290 0.180461 0.569422 O\n0.331404 0.893181 0.474009 O\n0.831398 0.393192 0.474021 O\n0.668602 0.106808 0.525979 O\n0.168596 0.606818 0.525991 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.7582145103072175,
"density_atomic": 0.07761703518094724,
"volume": 618.4209418473462,
"volume_molar": 7.7587874182010275,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.57945211,
"energy_per_atom": -7.282905252291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.31945211,
"band_gap": 2.1609,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.397000Z",
"spacegroup": 2
},
{
"id": "mp-1329467",
"created_at": "2022-09-04T14:40:33.158342Z",
"structure_string": "Li16 Ti16 O32\n1.0\n7.763409 0.000000 0.000000\n-1.706695 8.573623 0.000000\n-0.001239 -4.443459 9.499877\nLi Ti O\n16 16 32\ndirect\n0.906861 0.008771 0.257466 Li\n0.766288 0.400148 0.755892 Li\n0.353422 0.222646 0.992150 Li\n0.508734 0.147420 0.511155 Li\n0.751667 0.080898 0.743967 Li\n0.847435 0.718758 0.499137 Li\n0.413292 0.510814 0.761227 Li\n0.498806 0.834430 0.499517 Li\n0.596914 0.477006 0.237504 Li\n0.163233 0.259535 0.519008 Li\n0.251377 0.585320 0.248563 Li\n0.243305 0.235014 0.245661 Li\n0.661381 0.757934 0.014108 Li\n0.094279 0.973692 0.741726 Li\n0.262826 0.895678 0.257063 Li\n0.008911 0.641627 0.012497 Li\n0.688667 0.106949 0.994295 Ti\n0.829525 0.044740 0.504752 Ti\n0.690001 0.447201 0.986942 Ti\n0.827099 0.377094 0.498819 Ti\n0.437847 0.196974 0.742980 Ti\n0.922052 0.345739 0.259171 Ti\n0.584007 0.129661 0.261042 Ti\n0.081459 0.285996 0.771480 Ti\n0.933547 0.695020 0.244994 Ti\n0.433551 0.853647 0.749864 Ti\n0.082206 0.628091 0.761682 Ti\n0.581769 0.785780 0.265294 Ti\n0.182054 0.602930 0.499390 Ti\n0.317071 0.534882 0.009717 Ti\n0.173075 0.937205 0.497582 Ti\n0.325503 0.876946 0.003083 Ti\n0.877710 0.189718 0.876105 O\n0.958630 0.168326 0.632653 O\n0.556677 0.321752 0.868114 O\n0.961500 0.504689 0.627471 O\n0.873866 0.543294 0.872338 O\n0.227943 0.093153 0.872666 O\n0.301754 0.064832 0.622192 O\n0.690619 0.263406 0.376292 O\n0.628172 0.285528 0.625379 O\n0.974524 0.839920 0.623184 O\n0.529285 0.636735 0.888892 O\n0.792148 0.222801 0.130665 O\n0.462780 0.006451 0.126162 O\n0.371882 0.041279 0.369652 O\n0.210429 0.413105 0.883279 O\n0.724887 0.593428 0.372720 O\n0.283717 0.387480 0.636796 O\n0.803142 0.564675 0.121796 O\n0.628060 0.946718 0.628792 O\n0.556295 0.972028 0.880066 O\n0.202158 0.759868 0.878229 O\n0.467499 0.338817 0.122293 O\n0.045915 0.141163 0.376624 O\n0.381666 0.696973 0.381583 O\n0.305007 0.721604 0.629652 O\n0.707650 0.911973 0.385486 O\n0.784798 0.889128 0.134833 O\n0.141010 0.442931 0.140191 O\n0.057666 0.471578 0.380641 O\n0.457457 0.668411 0.135417 O\n0.050721 0.818200 0.370605 O\n0.129257 0.786262 0.125840 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.6474386456646073,
"density_atomic": 0.10121506124057933,
"volume": 632.3169616810053,
"volume_molar": 5.949846481528969,
"formula_full": "Li16 Ti16 O32",
"formula_reduced": "LiTiO2",
"formula_anonymous": "ABC2",
"energy": -329.45343597,
"energy_per_atom": -5.14770993703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.46943597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.229000Z",
"spacegroup": 1
},
{
"id": "mp-723203",
"created_at": "2022-09-04T14:40:33.159875Z",
"structure_string": "N2 F2\n1.0\n4.654393 -2.083156 0.000000\n4.654393 2.083156 0.000000\n3.722040 0.000000 3.485590\nN F\n2 2\ndirect\n0.958537 0.958537 0.958537 N\n0.041463 0.041463 0.041463 N\n0.758918 0.758918 0.758918 F\n0.241082 0.241082 0.241082 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"N",
"F"
],
"chemical_system": "F-N",
"density": 1.6216945115720862,
"density_atomic": 0.05917916730999039,
"volume": 67.59135320453784,
"volume_molar": 10.176116078915099,
"formula_full": "N2 F2",
"formula_reduced": "NF",
"formula_anonymous": "AB",
"energy": -18.96556541,
"energy_per_atom": -4.7413913525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.04156541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.375000Z",
"spacegroup": 166
},
{
"id": "mp-1202220",
"created_at": "2022-09-04T14:40:33.161450Z",
"structure_string": "K4 Fe16 P12 O48\n1.0\n6.351140 0.000000 0.000000\n0.000000 9.936710 0.000000\n0.000000 0.000000 16.720773\nK Fe P O\n4 16 12 48\ndirect\n0.000000 0.291063 0.468339 K\n0.000000 0.708937 0.531661 K\n0.500000 0.791063 0.031661 K\n0.500000 0.208937 0.968339 K\n0.500000 0.038301 0.405616 Fe\n0.500000 0.961699 0.594384 Fe\n0.000000 0.538301 0.094384 Fe\n0.000000 0.461699 0.905616 Fe\n0.500000 0.482846 0.362438 Fe\n0.500000 0.517154 0.637562 Fe\n0.000000 0.982846 0.137562 Fe\n0.000000 0.017154 0.862438 Fe\n0.249083 0.750445 0.295857 Fe\n0.249083 0.249555 0.704143 Fe\n0.250917 0.250445 0.204143 Fe\n0.250917 0.749555 0.795857 Fe\n0.750917 0.249555 0.704143 Fe\n0.750917 0.750445 0.295857 Fe\n0.749083 0.749555 0.795857 Fe\n0.749083 0.250445 0.204143 Fe\n0.000000 0.042398 0.333922 P\n0.000000 0.957602 0.666078 P\n0.500000 0.542398 0.166078 P\n0.500000 0.457602 0.833922 P\n0.000000 0.459023 0.284710 P\n0.000000 0.540977 0.715290 P\n0.500000 0.959023 0.215290 P\n0.500000 0.040977 0.784710 P\n0.500000 0.712996 0.462604 P\n0.500000 0.287004 0.537396 P\n0.000000 0.212996 0.037396 P\n0.000000 0.787004 0.962604 P\n0.000000 0.886915 0.319945 O\n0.000000 0.113085 0.680055 O\n0.500000 0.386915 0.180055 O\n0.500000 0.613085 0.819945 O\n0.000000 0.614923 0.277426 O\n0.000000 0.385077 0.722574 O\n0.500000 0.114923 0.222574 O\n0.500000 0.885077 0.777426 O\n0.197771 0.087104 0.379214 O\n0.197771 0.912896 0.620786 O\n0.302229 0.587104 0.120786 O\n0.302229 0.412896 0.879214 O\n0.802229 0.912896 0.620786 O\n0.802229 0.087104 0.379214 O\n0.697771 0.412896 0.879214 O\n0.697771 0.587104 0.120786 O\n0.500000 0.896321 0.302741 O\n0.500000 0.103679 0.697259 O\n0.000000 0.396321 0.197259 O\n0.000000 0.603679 0.802741 O\n0.000000 0.114117 0.247693 O\n0.000000 0.885883 0.752307 O\n0.500000 0.614117 0.252307 O\n0.500000 0.385883 0.747693 O\n0.500000 0.356286 0.456109 O\n0.500000 0.643714 0.543891 O\n0.000000 0.856286 0.043891 O\n0.000000 0.143714 0.956109 O\n0.304337 0.669170 0.411323 O\n0.304337 0.330830 0.588677 O\n0.195663 0.169170 0.088677 O\n0.195663 0.830830 0.911323 O\n0.695663 0.330830 0.588677 O\n0.695663 0.669170 0.411323 O\n0.804337 0.830830 0.911323 O\n0.804337 0.169170 0.088677 O\n0.798005 0.404544 0.324441 O\n0.798005 0.595456 0.675559 O\n0.701995 0.904544 0.175559 O\n0.701995 0.095456 0.824441 O\n0.201995 0.595456 0.675559 O\n0.201995 0.404544 0.324441 O\n0.298005 0.095456 0.824441 O\n0.298005 0.904544 0.175559 O\n0.500000 0.867296 0.478186 O\n0.500000 0.132704 0.521814 O\n0.000000 0.367296 0.021814 O\n0.000000 0.632704 0.978186 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P",
"density": 3.4455391481027347,
"density_atomic": 0.07581224102425038,
"volume": 1055.2385593562663,
"volume_molar": 7.943493924778814,
"formula_full": "K4 Fe16 P12 O48",
"formula_reduced": "KFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -629.79083324,
"energy_per_atom": -7.8723854155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.71883324,
"band_gap": 3.3722000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0005737,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.478000Z",
"spacegroup": 58
},
{
"id": "mp-1102086",
"created_at": "2022-09-04T14:40:33.324539Z",
"structure_string": "Ti4 Ni4 As4\n1.0\n0.000000 -3.750516 0.000000\n-6.254302 0.000000 0.000000\n0.000000 0.000000 -7.135029\nTi Ni As\n4 4 4\ndirect\n0.750000 0.473678 0.179100 Ti\n0.750000 0.973678 0.320900 Ti\n0.250000 0.526322 0.820900 Ti\n0.250000 0.026322 0.679100 Ti\n0.750000 0.353675 0.561962 Ni\n0.750000 0.853675 0.938038 Ni\n0.250000 0.646325 0.438038 Ni\n0.250000 0.146325 0.061962 Ni\n0.750000 0.235394 0.878075 As\n0.750000 0.735394 0.621925 As\n0.250000 0.764606 0.121925 As\n0.250000 0.264606 0.378075 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"As"
],
"chemical_system": "As-Ni-Ti",
"density": 7.202396602169615,
"density_atomic": 0.07169941839289884,
"volume": 167.3653743499332,
"volume_molar": 8.399148689044928,
"formula_full": "Ti4 Ni4 As4",
"formula_reduced": "TiNiAs",
"formula_anonymous": "ABC",
"energy": -82.62105051,
"energy_per_atom": -6.8850875425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.62105051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.631000Z",
"spacegroup": 62
},
{
"id": "mp-762447",
"created_at": "2022-09-04T14:40:33.163177Z",
"structure_string": "Mg3 Ti9 O20\n1.0\n10.120051 3.789402 0.000000\n-10.120051 3.789402 0.000000\n0.000000 1.900170 4.909921\nMg Ti O\n3 9 20\ndirect\n0.222340 0.723629 0.610029 Mg\n0.723629 0.222340 0.610029 Mg\n0.279439 0.279439 0.388184 Mg\n0.963766 0.645224 0.277388 Ti\n0.532265 0.346563 0.734031 Ti\n0.346563 0.532265 0.734031 Ti\n0.852656 0.040587 0.728493 Ti\n0.466057 0.151208 0.266866 Ti\n0.645224 0.963766 0.277388 Ti\n0.151208 0.466057 0.266866 Ti\n0.779196 0.779196 0.387489 Ti\n0.040587 0.852656 0.728493 Ti\n0.374475 0.689199 0.374129 O\n0.013590 0.515575 0.441570 O\n0.500931 0.500931 0.542937 O\n0.307928 0.129111 0.627519 O\n0.129111 0.307928 0.627519 O\n0.810726 0.629110 0.621687 O\n0.577523 0.214364 0.908048 O\n0.718855 0.079370 0.910718 O\n0.214364 0.577523 0.908048 O\n0.079370 0.718855 0.910718 O\n0.286948 0.424187 0.089791 O\n0.788468 0.919005 0.098044 O\n0.919005 0.788468 0.098044 O\n0.424187 0.286948 0.089791 O\n0.689198 0.374475 0.374129 O\n0.187124 0.874769 0.380630 O\n0.874769 0.187124 0.380630 O\n0.515575 0.013590 0.441570 O\n0.978850 0.978850 0.547865 O\n0.629110 0.810726 0.621687 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.6321472404677446,
"density_atomic": 0.08497518075896507,
"volume": 376.5805463923527,
"volume_molar": 7.086940805788931,
"formula_full": "Mg3 Ti9 O20",
"formula_reduced": "Mg3Ti9O20",
"formula_anonymous": "A3B9C20",
"energy": -284.29416036000003,
"energy_per_atom": -8.884192511250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.55416036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.118000Z",
"spacegroup": 8
},
{
"id": "mp-1174275",
"created_at": "2022-09-04T14:40:33.165499Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.091289 0.000000 0.000000\n-1.386069 -5.824734 0.000000\n-0.607269 0.047263 -8.761583\nLi Mn O\n8 6 14\ndirect\n0.500000 0.000000 0.500000 Li\n0.080507 0.147677 0.638700 Li\n0.919493 0.852323 0.361300 Li\n0.358182 0.704073 0.218811 Li\n0.641818 0.295927 0.781189 Li\n0.214932 0.429746 0.924169 Li\n0.785068 0.570254 0.075831 Li\n0.500000 0.500000 0.500000 Li\n0.935222 0.371289 0.360786 Mn\n0.064778 0.628711 0.639214 Mn\n0.634227 0.773013 0.780016 Mn\n0.209761 0.925968 0.926529 Mn\n0.790239 0.074032 0.073471 Mn\n0.365773 0.226987 0.219984 Mn\n0.817557 0.346729 0.566771 O\n0.332074 0.468967 0.707316 O\n0.204934 0.185789 0.413137 O\n0.666963 0.073060 0.287657 O\n0.914796 0.603678 0.839483 O\n0.488020 0.757436 0.985697 O\n0.064598 0.900373 0.128740 O\n0.182443 0.653271 0.433229 O\n0.795066 0.814211 0.586863 O\n0.667926 0.531033 0.292684 O\n0.085204 0.396322 0.160517 O\n0.333037 0.926940 0.712343 O\n0.935402 0.099627 0.871260 O\n0.511980 0.242564 0.014303 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8930089396909326,
"density_atomic": 0.10776347934041884,
"volume": 259.82828478978075,
"volume_molar": 5.588294658690809,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -199.31719991,
"energy_per_atom": -7.118471425357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.69119991,
"band_gap": 0.7262,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0015169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.527000Z",
"spacegroup": 2
},
{
"id": "mp-1246428",
"created_at": "2022-09-04T14:40:33.167122Z",
"structure_string": "Mg2 Mn3 Mo1 S8\n1.0\n6.373463 0.027213 3.722666\n2.149731 6.008983 3.723414\n0.041695 0.030378 7.373109\nMg Mn Mo S\n2 3 1 8\ndirect\n0.872512 0.872740 0.872302 Mg\n0.127483 0.127263 0.127682 Mg\n0.500016 0.499996 0.999993 Mn\n0.000027 0.500017 0.500026 Mn\n0.499950 0.999987 0.500037 Mn\n0.500012 0.499996 0.499989 Mo\n0.736233 0.736256 0.736180 S\n0.262137 0.262096 0.718459 S\n0.262002 0.718744 0.262092 S\n0.718609 0.262011 0.262162 S\n0.737999 0.281252 0.737888 S\n0.281388 0.737986 0.737833 S\n0.263771 0.263738 0.263819 S\n0.737866 0.737914 0.281538 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Mo",
"S"
],
"chemical_system": "Mg-Mn-Mo-S",
"density": 3.3495385478159614,
"density_atomic": 0.049904119810940305,
"volume": 280.53796065411876,
"volume_molar": 12.067422054160321,
"formula_full": "Mg2 Mn3 Mo1 S8",
"formula_reduced": "Mg2Mn3MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -88.72110639,
"energy_per_atom": -6.337221885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.69710639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0025349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.308000Z",
"spacegroup": 166
},
{
"id": "mp-1029872",
"created_at": "2022-09-04T14:40:32.982266Z",
"structure_string": "Sr8 Re4 N12\n1.0\n5.689024 2.749570 0.000000\n-5.689024 2.749570 0.000000\n0.000000 1.234559 12.517909\nSr Re N\n8 4 12\ndirect\n0.979626 0.580327 0.356527 Sr\n0.419673 0.020374 0.143473 Sr\n0.020374 0.419673 0.643473 Sr\n0.580327 0.979626 0.856527 Sr\n0.124493 0.346165 0.075854 Sr\n0.653835 0.875507 0.424146 Sr\n0.875507 0.653835 0.924146 Sr\n0.346165 0.124493 0.575854 Sr\n0.714677 0.706881 0.173048 Re\n0.293119 0.285323 0.326952 Re\n0.285323 0.293119 0.826952 Re\n0.706881 0.714677 0.673048 Re\n0.374274 0.625726 0.250000 N\n0.625726 0.374274 0.750000 N\n0.863286 0.540355 0.128701 N\n0.459645 0.136714 0.371299 N\n0.136714 0.459645 0.871299 N\n0.540355 0.863286 0.628701 N\n0.825797 0.653809 0.548332 N\n0.346191 0.174203 0.951668 N\n0.174203 0.346191 0.451668 N\n0.653809 0.825797 0.048332 N\n0.002129 0.997871 0.250000 N\n0.997871 0.002129 0.750000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Re",
"N"
],
"chemical_system": "N-Re-Sr",
"density": 6.8430999482229256,
"density_atomic": 0.061283972552689185,
"volume": 391.61952139061947,
"volume_molar": 9.826616175742258,
"formula_full": "Sr8 Re4 N12",
"formula_reduced": "Sr2ReN3",
"formula_anonymous": "AB2C3",
"energy": -184.10691049,
"energy_per_atom": -7.671121270416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.77491049,
"band_gap": 1.1997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.012000Z",
"spacegroup": 15
}
]
}