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=nsites&page=12125",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12123",
"results": [
{
"id": "mp-707833",
"created_at": "2022-09-04T14:47:11.626192Z",
"structure_string": "H4 Ru24 C64 N4 O64\n1.0\n10.355049 0.000000 0.000000\n0.000000 15.484178 0.000000\n0.000000 2.418189 16.272299\nH Ru C N O\n4 24 64 4 64\ndirect\n0.300861 0.221285 0.640392 H\n0.199139 0.721285 0.140392 H\n0.699139 0.778715 0.359608 H\n0.800861 0.278715 0.859608 H\n0.300976 0.136844 0.574305 Ru\n0.199024 0.636844 0.074305 Ru\n0.699024 0.863156 0.425695 Ru\n0.800976 0.363156 0.925695 Ru\n0.473390 0.286104 0.505849 Ru\n0.026610 0.786104 0.005849 Ru\n0.526610 0.713896 0.494151 Ru\n0.973390 0.213896 0.994151 Ru\n0.228927 0.321084 0.588220 Ru\n0.271073 0.821084 0.088220 Ru\n0.771073 0.678916 0.411780 Ru\n0.728927 0.178916 0.911780 Ru\n0.330498 0.189200 0.389759 Ru\n0.169502 0.689200 0.889759 Ru\n0.669502 0.810800 0.610241 Ru\n0.830498 0.310800 0.110241 Ru\n0.088613 0.220661 0.479022 Ru\n0.411387 0.720661 0.979022 Ru\n0.911387 0.779339 0.520978 Ru\n0.588613 0.279339 0.020978 Ru\n0.271869 0.364368 0.405499 Ru\n0.228131 0.864368 0.905499 Ru\n0.728131 0.635632 0.594501 Ru\n0.771869 0.135632 0.094501 Ru\n0.282311 0.251226 0.489538 C\n0.217689 0.751226 0.989538 C\n0.717689 0.748774 0.510462 C\n0.782311 0.248774 0.010462 C\n0.191615 0.069886 0.656846 C\n0.308385 0.569886 0.156846 C\n0.808385 0.930114 0.343154 C\n0.691615 0.430114 0.843154 C\n0.315750 0.038432 0.514379 C\n0.184250 0.538432 0.014379 C\n0.684250 0.961568 0.485621 C\n0.815750 0.461568 0.985621 C\n0.465769 0.113184 0.627339 C\n0.034231 0.613184 0.127339 C\n0.534231 0.886816 0.372661 C\n0.965769 0.386816 0.872661 C\n0.624273 0.249789 0.456969 C\n0.875727 0.749789 0.956969 C\n0.375727 0.750211 0.543031 C\n0.124273 0.250211 0.043031 C\n0.580307 0.324033 0.587452 C\n0.919693 0.824033 0.087452 C\n0.419693 0.675967 0.412548 C\n0.080307 0.175967 0.912548 C\n0.460627 0.402620 0.430054 C\n0.039373 0.902620 0.930054 C\n0.539373 0.597380 0.569946 C\n0.960627 0.097380 0.069946 C\n0.077759 0.309309 0.657205 C\n0.422241 0.809309 0.157205 C\n0.922241 0.690691 0.342795 C\n0.577759 0.190691 0.842795 C\n0.182262 0.439135 0.542130 C\n0.317738 0.939135 0.042130 C\n0.817738 0.560865 0.457870 C\n0.682262 0.060865 0.957870 C\n0.334739 0.364535 0.670133 C\n0.165261 0.864535 0.170133 C\n0.665261 0.635465 0.329867 C\n0.834739 0.135465 0.829867 C\n0.241473 0.131158 0.313180 C\n0.258527 0.631158 0.813180 C\n0.758527 0.868842 0.686820 C\n0.741473 0.368842 0.186820 C\n0.482923 0.142717 0.350781 C\n0.017077 0.642717 0.850781 C\n0.517077 0.857283 0.649219 C\n0.982923 0.357283 0.149219 C\n0.336666 0.303250 0.309103 C\n0.163334 0.803250 0.809103 C\n0.663334 0.696750 0.690897 C\n0.836666 0.196750 0.190897 C\n0.036911 0.120024 0.434229 C\n0.463089 0.620024 0.934229 C\n0.963089 0.879976 0.565771 C\n0.536911 0.379976 0.065771 C\n0.949362 0.198250 0.555371 C\n0.550638 0.698250 0.055371 C\n0.050638 0.801750 0.444629 C\n0.449362 0.301750 0.944629 C\n0.997849 0.304453 0.402172 C\n0.502151 0.804453 0.902172 C\n0.002151 0.695547 0.597828 C\n0.497849 0.195547 0.097828 C\n0.198598 0.459959 0.350190 N\n0.301402 0.959959 0.850190 N\n0.801402 0.540041 0.649810 N\n0.698598 0.040041 0.149810 N\n0.127550 0.032070 0.707410 O\n0.372450 0.532070 0.207410 O\n0.872450 0.967930 0.292590 O\n0.627550 0.467930 0.792590 O\n0.325644 0.970679 0.492102 O\n0.174356 0.470679 0.992102 O\n0.674356 0.029321 0.507898 O\n0.825644 0.529321 0.007898 O\n0.558978 0.091351 0.663648 O\n0.941022 0.591351 0.163648 O\n0.441022 0.908649 0.336352 O\n0.058978 0.408649 0.836352 O\n0.719793 0.230021 0.427336 O\n0.780207 0.730021 0.927336 O\n0.280207 0.769979 0.572664 O\n0.219793 0.269979 0.072664 O\n0.648082 0.345512 0.637060 O\n0.851918 0.845512 0.137060 O\n0.351918 0.654488 0.362940 O\n0.148082 0.154488 0.862940 O\n0.524520 0.465140 0.408561 O\n0.975480 0.965140 0.908561 O\n0.475480 0.534860 0.591439 O\n0.024520 0.034860 0.091439 O\n0.990002 0.304486 0.701203 O\n0.509998 0.804486 0.201203 O\n0.009998 0.695514 0.298797 O\n0.490002 0.195514 0.798797 O\n0.150882 0.512033 0.528187 O\n0.349118 0.012033 0.028187 O\n0.849118 0.487967 0.471813 O\n0.650882 0.987967 0.971813 O\n0.390955 0.388506 0.723131 O\n0.109045 0.888506 0.223131 O\n0.609045 0.611494 0.276869 O\n0.890955 0.111494 0.776869 O\n0.188134 0.098596 0.263608 O\n0.311866 0.598596 0.763608 O\n0.811866 0.901404 0.736392 O\n0.688134 0.401404 0.236392 O\n0.574012 0.112341 0.324646 O\n0.925988 0.612341 0.824646 O\n0.425988 0.887659 0.675354 O\n0.074012 0.387659 0.175354 O\n0.363709 0.326390 0.239436 O\n0.136291 0.826390 0.739436 O\n0.636291 0.673610 0.760564 O\n0.863709 0.173610 0.260564 O\n0.998168 0.056427 0.413385 O\n0.501832 0.556427 0.913385 O\n0.001832 0.943573 0.586615 O\n0.498168 0.443573 0.086615 O\n0.861233 0.181021 0.598097 O\n0.638767 0.681021 0.098097 O\n0.138767 0.818979 0.401903 O\n0.361233 0.318979 0.901903 O\n0.933158 0.348851 0.355872 O\n0.566842 0.848851 0.855872 O\n0.066842 0.651149 0.644128 O\n0.433158 0.151149 0.144128 O\n0.128949 0.516784 0.322408 O\n0.371051 0.016784 0.822408 O\n0.871051 0.483216 0.677592 O\n0.628949 0.983216 0.177592 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ru",
"density": 2.722950379080998,
"density_atomic": 0.061324039325298785,
"volume": 2609.0910148835087,
"volume_molar": 9.82019584204984,
"formula_full": "H4 Ru24 C64 N4 O64",
"formula_reduced": "HRu6C16NO16",
"formula_anonymous": "ABC6D16E16",
"energy": -1311.11190604,
"energy_per_atom": -8.19444941275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1265.69990604,
"band_gap": 2.0175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.924000Z",
"spacegroup": 14
},
{
"id": "mp-1101036",
"created_at": "2022-09-04T14:48:08.142689Z",
"structure_string": "Tl90 Sb10 Te60\n1.0\n7.793327 -0.032717 -4.432237\n-2.490477 7.385100 -4.432370\n1.218186 1.687365 92.629826\nTl Sb Te\n90 10 60\ndirect\n0.007142 0.513110 0.931508 Tl\n0.196771 0.991777 0.968397 Tl\n0.487373 0.692369 0.968429 Tl\n0.307871 0.801916 0.931493 Tl\n0.009481 0.511326 0.831416 Tl\n0.199015 0.992354 0.868643 Tl\n0.692434 0.196859 0.968424 Tl\n0.513012 0.307906 0.931496 Tl\n0.502239 0.502234 0.900436 Tl\n0.487502 0.694197 0.868655 Tl\n0.304653 0.802836 0.831410 Tl\n0.802005 0.007092 0.931508 Tl\n0.991815 0.487188 0.968405 Tl\n0.008417 0.512183 0.731470 Tl\n0.196784 0.990830 0.768501 Tl\n0.694212 0.199062 0.868655 Tl\n0.511244 0.304675 0.831414 Tl\n0.498455 0.498445 0.799688 Tl\n0.488330 0.694221 0.768505 Tl\n0.306155 0.802506 0.731458 Tl\n0.802830 0.009472 0.831416 Tl\n0.992293 0.487378 0.868642 Tl\n0.008902 0.511838 0.631454 Tl\n0.197672 0.991468 0.668570 Tl\n0.694236 0.196772 0.768508 Tl\n0.512068 0.306185 0.731459 Tl\n0.500730 0.500731 0.700156 Tl\n0.488099 0.694227 0.668569 Tl\n0.305520 0.802666 0.631435 Tl\n0.802538 0.008385 0.731469 Tl\n0.990800 0.488238 0.768501 Tl\n0.008844 0.511953 0.531474 Tl\n0.197291 0.991296 0.568534 Tl\n0.694268 0.197695 0.668577 Tl\n0.511691 0.305571 0.631441 Tl\n0.499553 0.499557 0.599917 Tl\n0.488156 0.694097 0.568537 Tl\n0.305843 0.802690 0.531454 Tl\n0.802683 0.008792 0.631447 Tl\n0.991365 0.488036 0.668567 Tl\n0.008635 0.511964 0.431433 Tl\n0.197317 0.991208 0.468553 Tl\n0.694158 0.197310 0.568546 Tl\n0.511844 0.305903 0.531463 Tl\n0.500447 0.500443 0.500083 Tl\n0.488309 0.694429 0.468559 Tl\n0.305732 0.802305 0.431423 Tl\n0.802709 0.008704 0.531466 Tl\n0.991156 0.488047 0.568526 Tl\n0.009200 0.511762 0.331499 Tl\n0.197462 0.991615 0.368531 Tl\n0.694480 0.197334 0.468565 Tl\n0.511901 0.305773 0.431431 Tl\n0.499270 0.499269 0.399844 Tl\n0.487932 0.693815 0.368541 Tl\n0.305764 0.803228 0.331492 Tl\n0.802328 0.008532 0.431430 Tl\n0.991098 0.488162 0.468546 Tl\n0.007707 0.512622 0.231358 Tl\n0.197170 0.990528 0.268584 Tl\n0.693845 0.197493 0.368542 Tl\n0.511670 0.305780 0.331495 Tl\n0.501545 0.501555 0.300312 Tl\n0.488756 0.695325 0.268586 Tl\n0.305788 0.800938 0.231345 Tl\n0.803216 0.009170 0.331499 Tl\n0.991583 0.487817 0.368530 Tl\n0.008185 0.512812 0.131595 Tl\n0.197995 0.992908 0.168492 Tl\n0.695347 0.197164 0.268591 Tl\n0.512498 0.305803 0.231345 Tl\n0.003468 0.003484 0.100691 Tl\n0.497761 0.497766 0.199564 Tl\n0.486988 0.692094 0.168504 Tl\n0.307566 0.803141 0.131576 Tl\n0.800985 0.007646 0.231357 Tl\n0.990518 0.488674 0.268584 Tl\n0.007811 0.513547 0.031314 Tl\n0.200275 0.992125 0.068674 Tl\n0.692129 0.198084 0.168507 Tl\n0.512627 0.307631 0.131571 Tl\n0.996532 0.996516 0.999309 Tl\n0.486706 0.694854 0.068718 Tl\n0.305129 0.799584 0.031291 Tl\n0.803229 0.008223 0.131603 Tl\n0.992858 0.486890 0.168492 Tl\n0.694871 0.200416 0.068709 Tl\n0.513295 0.305146 0.031282 Tl\n0.799725 0.007875 0.031326 Tl\n0.992189 0.486453 0.068686 Tl\n0.995613 0.995623 0.899108 Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.322443048216527,
"density_atomic": 0.029408094607123295,
"volume": 5440.6789061826685,
"volume_molar": 20.477833876871788,
"formula_full": "Tl90 Sb10 Te60",
"formula_reduced": "Tl9SbTe6",
"formula_anonymous": "AB6C9",
"energy": -513.34548332,
"energy_per_atom": -3.20840927075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.02548332,
"band_gap": 0.5497999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 85
},
{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
"structure_string": "Li40 Mn10 P20 O90\n1.0\n12.639972 0.000000 -0.276407\n0.000000 7.113216 0.000000\n-2.339501 0.000000 19.259318\nLi Mn P O\n40 10 20 90\ndirect\n0.093865 0.515147 0.949167 Li\n0.086277 0.274613 0.828450 Li\n0.104193 0.014592 0.701123 Li\n0.106998 0.788073 0.562505 Li\n0.093865 0.484853 0.449167 Li\n0.086277 0.725387 0.328450 Li\n0.104193 0.985408 0.201123 Li\n0.106998 0.211927 0.062505 Li\n0.294679 0.786280 0.978150 Li\n0.299635 0.955291 0.837894 Li\n0.303961 0.542621 0.846352 Li\n0.293802 0.953341 0.642278 Li\n0.294679 0.213720 0.478150 Li\n0.299635 0.044709 0.337894 Li\n0.303961 0.457379 0.346352 Li\n0.293802 0.046659 0.142278 Li\n0.515678 0.259888 0.867615 Li\n0.500000 0.572506 0.750000 Li\n0.484322 0.259888 0.632385 Li\n0.500000 0.000000 0.500000 Li\n0.515678 0.740112 0.367615 Li\n0.500000 0.427494 0.250000 Li\n0.484322 0.740112 0.132385 Li\n0.500000 0.000000 0.000000 Li\n0.706198 0.953341 0.857722 Li\n0.696039 0.542621 0.653648 Li\n0.700365 0.955291 0.662106 Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 0.793704 0.625996 P\n0.505229 0.206296 0.374004 P\n0.494771 0.206296 0.125996 P\n0.695505 0.280459 0.760261 P\n0.706835 0.256730 0.545990 P\n0.695505 0.719541 0.260261 P\n0.706835 0.743270 0.045990 P\n0.900814 0.244748 0.931134 P\n0.899439 0.800384 0.666511 P\n0.900814 0.755252 0.431134 P\n0.899439 0.199616 0.166511 P\n0.016354 0.666498 0.861159 O\n-0.000000 0.424780 0.750000 O\n0.001631 0.275843 0.513581 O\n0.061855 0.004024 0.829071 O\n0.016354 0.333502 0.361159 O\n-0.000000 0.575220 0.250000 O\n0.072354 0.320344 0.640618 O\n0.116685 0.756280 0.755962 O\n0.001631 0.724157 0.013581 O\n0.061855 0.995976 0.329071 O\n0.141418 0.045659 0.584802 O\n0.206271 0.760792 0.880757 O\n0.072354 0.679656 0.140618 O\n0.193419 0.328934 0.907533 O\n0.116685 0.243720 0.255962 O\n0.212871 0.413740 0.759342 O\n0.194072 0.646311 0.641764 O\n0.188609 0.369189 0.540329 O\n0.141418 0.954341 0.084802 O\n0.206271 0.239208 0.380757 O\n0.193419 0.671066 0.407533 O\n0.266874 0.074833 0.741477 O\n0.212871 0.586260 0.259342 O\n0.194072 0.353689 0.141764 O\n0.327114 0.053224 0.942941 O\n0.188609 0.630811 0.040329 O\n0.275621 0.725625 0.532528 O\n0.325805 0.316630 0.663274 O\n0.266874 0.925167 0.241477 O\n0.385554 0.391592 0.935988 O\n0.327114 0.946776 0.442941 O\n0.402832 0.332437 0.791511 O\n0.275621 0.274375 0.032528 O\n0.403986 0.763731 0.821866 O\n0.325805 0.683370 0.163274 O\n0.408638 0.663961 0.653553 O\n0.398143 0.393889 0.550720 O\n0.385554 0.608408 0.435988 O\n0.483437 0.735096 0.949378 O\n0.402832 0.667563 0.291511 O\n0.403986 0.236269 0.321866 O\n0.451747 0.994548 0.617155 O\n0.408638 0.336039 0.153553 O\n0.398143 0.606111 0.050720 O\n0.548253 0.994548 0.882845 O\n0.483437 0.264904 0.449378 O\n0.516563 0.735096 0.550622 O\n0.451747 0.005452 0.117155 O\n0.601857 0.393889 0.949280 O\n0.591362 0.663961 0.846447 O\n0.548253 0.005452 0.382845 O\n0.596014 0.763731 0.678134 O\n0.597168 0.332437 0.708489 O\n0.516563 0.264904 0.050622 O\n0.614446 0.391592 0.564012 O\n0.601857 0.606111 0.449280 O\n0.591362 0.336039 0.346447 O\n0.674195 0.316630 0.836726 O\n0.596014 0.236269 0.178134 O\n0.724379 0.725625 0.967472 O\n0.597168 0.667563 0.208489 O\n0.672886 0.053224 0.557059 O\n0.614446 0.608408 0.064012 O\n0.733126 0.074833 0.758523 O\n0.674195 0.683370 0.336726 O\n0.724379 0.274375 0.467472 O\n0.811391 0.369189 0.959671 O\n0.672886 0.946776 0.057059 O\n0.805928 0.646311 0.858236 O\n0.787129 0.413740 0.740658 O\n0.733126 0.925167 0.258523 O\n0.806581 0.328934 0.592467 O\n0.793729 0.760792 0.619243 O\n0.858582 0.045659 0.915198 O\n0.811391 0.630811 0.459671 O\n0.805928 0.353689 0.358236 O\n0.787129 0.586260 0.240658 O\n0.883315 0.756280 0.744038 O\n0.806581 0.671066 0.092467 O\n0.927646 0.320344 0.859382 O\n0.793729 0.239208 0.119243 O\n0.858582 0.954341 0.415198 O\n0.938145 0.004024 0.670929 O\n0.998369 0.275843 0.986419 O\n0.883315 0.243720 0.244038 O\n0.927646 0.679656 0.359382 O\n0.983646 0.666498 0.638841 O\n0.938145 0.995976 0.170929 O\n0.998369 0.724157 0.486419 O\n0.983646 0.333502 0.138841 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.775326269057764,
"density_atomic": 0.09264503356292521,
"volume": 1727.0218796059564,
"volume_molar": 6.500230534116776,
"formula_full": "Li40 Mn10 P20 O90",
"formula_reduced": "Li4MnP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1125.9592463,
"energy_per_atom": -7.037245289374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.4492463,
"band_gap": 1.3024999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.044000Z",
"spacegroup": 13
},
{
"id": "mp-601242",
"created_at": "2022-09-04T14:47:45.375965Z",
"structure_string": "K16 V8 H32 C32 O72\n1.0\n6.980341 0.000000 0.000000\n0.000000 15.065263 0.000000\n0.000000 0.000000 20.713510\nK V H C O\n16 8 32 32 72\ndirect\n0.260451 0.470433 0.942990 K\n0.393977 0.603661 0.193357 K\n0.760451 0.029567 0.057010 K\n0.739549 0.529567 0.057010 K\n0.760451 0.470433 0.557010 K\n0.393977 0.896339 0.693357 K\n0.260451 0.029567 0.442990 K\n0.106023 0.396339 0.693357 K\n0.239549 0.970433 0.942990 K\n0.606023 0.396339 0.806643 K\n0.606023 0.103661 0.306643 K\n0.239549 0.529567 0.442990 K\n0.106023 0.103661 0.193357 K\n0.893977 0.603661 0.306643 K\n0.893977 0.896339 0.806643 K\n0.739549 0.970433 0.557010 K\n0.558784 0.698433 0.611753 V\n0.058784 0.801567 0.388247 V\n0.941216 0.198433 0.611753 V\n0.558784 0.801567 0.111753 V\n0.441216 0.198433 0.888247 V\n0.058784 0.698433 0.888247 V\n0.941216 0.301567 0.111753 V\n0.441216 0.301567 0.388247 V\n0.716119 0.591586 0.853046 H\n0.216119 0.591586 0.646954 H\n0.029992 0.224551 0.841005 H\n0.305491 0.235929 0.532077 H\n0.783881 0.091586 0.853046 H\n0.376687 0.107830 0.758532 H\n0.470008 0.724551 0.841005 H\n0.623313 0.892170 0.241468 H\n0.805491 0.264071 0.467923 H\n0.194509 0.764071 0.032077 H\n0.805491 0.235929 0.967923 H\n0.623313 0.607830 0.741468 H\n0.305491 0.264071 0.032077 H\n0.694509 0.764071 0.467923 H\n0.376687 0.392170 0.258532 H\n0.970008 0.724551 0.658995 H\n0.716119 0.908414 0.353046 H\n0.283881 0.408414 0.146954 H\n0.529992 0.224551 0.658995 H\n0.123313 0.892170 0.258532 H\n0.123313 0.607830 0.758532 H\n0.283881 0.091586 0.646954 H\n0.783881 0.408414 0.353046 H\n0.694509 0.735929 0.967923 H\n0.529992 0.275449 0.158995 H\n0.216119 0.908414 0.146954 H\n0.876687 0.107830 0.741468 H\n0.029992 0.275449 0.341005 H\n0.470008 0.775449 0.341005 H\n0.876687 0.392170 0.241468 H\n0.194509 0.735929 0.532077 H\n0.970008 0.775449 0.158995 H\n0.083630 0.293533 0.846171 C\n0.702762 0.211682 0.482292 C\n0.416370 0.706467 0.346171 C\n0.249015 0.436563 0.098814 C\n0.916370 0.706467 0.153829 C\n0.702762 0.288318 0.982292 C\n0.297238 0.788318 0.517708 C\n0.723346 0.926807 0.208605 C\n0.750985 0.936563 0.401186 C\n0.797238 0.711682 0.482292 C\n0.202762 0.288318 0.517708 C\n0.776654 0.426807 0.208605 C\n0.583630 0.206467 0.153829 C\n0.223346 0.573193 0.791395 C\n0.749015 0.063437 0.901186 C\n0.249015 0.063437 0.598814 C\n0.723346 0.573193 0.708605 C\n0.583630 0.293533 0.653829 C\n0.223346 0.926807 0.291395 C\n0.276654 0.426807 0.291395 C\n0.776654 0.073193 0.708605 C\n0.250985 0.936563 0.098814 C\n0.276654 0.073193 0.791395 C\n0.083630 0.206467 0.346171 C\n0.250985 0.563437 0.598814 C\n0.297238 0.711682 0.017708 C\n0.749015 0.436563 0.401186 C\n0.750985 0.563437 0.901186 C\n0.916370 0.793533 0.653829 C\n0.416370 0.793533 0.846171 C\n0.797238 0.788318 0.982292 C\n0.202762 0.211682 0.017708 C\n0.418371 0.714505 0.674671 O\n0.244278 0.699368 0.369610 O\n0.347192 0.498143 0.075917 O\n0.016777 0.858283 0.669438 O\n0.321184 0.509215 0.771664 O\n0.103239 0.099079 0.569556 O\n0.347192 0.001857 0.575917 O\n0.755648 0.837093 0.029481 O\n0.896761 0.599079 0.930444 O\n0.516777 0.858283 0.830562 O\n0.729865 0.896929 0.149963 O\n0.046777 0.205245 0.049849 O\n0.229865 0.603071 0.850037 O\n0.152808 0.501857 0.575917 O\n0.953223 0.794755 0.950151 O\n0.770135 0.396929 0.149963 O\n0.953223 0.705245 0.450151 O\n0.081629 0.285495 0.174671 O\n0.755722 0.199368 0.130390 O\n0.847192 0.498143 0.424083 O\n0.483223 0.141717 0.169438 O\n0.744352 0.337093 0.029481 O\n0.581629 0.214505 0.825329 O\n0.755648 0.662907 0.529481 O\n0.603239 0.099079 0.930444 O\n0.729865 0.603071 0.649963 O\n0.744278 0.800632 0.630390 O\n0.152808 0.998143 0.075917 O\n0.016777 0.641717 0.169438 O\n0.546777 0.205245 0.450151 O\n0.418371 0.785495 0.174671 O\n0.678816 0.009215 0.728336 O\n0.255722 0.199368 0.369610 O\n0.396761 0.900921 0.069556 O\n0.178816 0.490785 0.271664 O\n0.821184 0.509215 0.728336 O\n0.244278 0.800632 0.869610 O\n0.103239 0.400921 0.069556 O\n0.744278 0.699368 0.130390 O\n0.755722 0.300632 0.630390 O\n0.178816 0.009215 0.771664 O\n0.744352 0.162907 0.529481 O\n0.847192 0.001857 0.924083 O\n0.270135 0.103071 0.850037 O\n0.046777 0.294755 0.549849 O\n0.652808 0.998143 0.424083 O\n0.983223 0.358283 0.830562 O\n0.270135 0.396929 0.350037 O\n0.255648 0.837093 0.470519 O\n0.516777 0.641717 0.330562 O\n0.546777 0.294755 0.950151 O\n0.453223 0.794755 0.549849 O\n0.581629 0.285495 0.325329 O\n0.770135 0.103071 0.649963 O\n0.678816 0.490785 0.228336 O\n0.603239 0.400921 0.430444 O\n0.652808 0.501857 0.924083 O\n0.244352 0.337093 0.470519 O\n0.453223 0.705245 0.049849 O\n0.229865 0.896929 0.350037 O\n0.255722 0.300632 0.869610 O\n0.321184 0.990785 0.271664 O\n0.918371 0.785495 0.325329 O\n0.483223 0.358283 0.669438 O\n0.081629 0.214505 0.674671 O\n0.983223 0.141717 0.330562 O\n0.244352 0.162907 0.970519 O\n0.918371 0.714505 0.825329 O\n0.821184 0.990785 0.228336 O\n0.255648 0.662907 0.970519 O\n0.896761 0.900921 0.430444 O\n0.396761 0.599079 0.569556 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-V",
"density": 1.9833175808806671,
"density_atomic": 0.07345357325647398,
"volume": 2178.246651682096,
"volume_molar": 8.19856746651767,
"formula_full": "K16 V8 H32 C32 O72",
"formula_reduced": "K2VH4C4O9",
"formula_anonymous": "AB2C4D4E9",
"energy": -1102.54548403,
"energy_per_atom": -6.890909275187499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1039.48148403,
"band_gap": 2.6698,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.1798045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.947000Z",
"spacegroup": 61
},
{
"id": "mp-651161",
"created_at": "2022-09-04T14:44:23.219442Z",
"structure_string": "Te16 As16 Se32 F96\n1.0\n8.803695 0.000000 0.000000\n0.000000 15.331748 0.000000\n0.000000 0.000000 24.199085\nTe As Se F\n16 16 32 96\ndirect\n0.075809 0.746333 0.751654 Te\n0.179320 0.599882 0.688187 Te\n0.819219 0.522644 0.062998 Te\n0.180781 0.022644 0.937002 Te\n0.944035 0.385349 0.995896 Te\n0.924191 0.246333 0.248346 Te\n0.320680 0.599882 0.188187 Te\n0.319219 0.022644 0.437002 Te\n0.820680 0.099882 0.311813 Te\n0.424191 0.746333 0.251654 Te\n0.444035 0.885349 0.504104 Te\n0.680781 0.522644 0.562998 Te\n0.055965 0.885349 0.004104 Te\n0.555965 0.385349 0.495896 Te\n0.575809 0.246333 0.748346 Te\n0.679320 0.099882 0.811813 Te\n0.745039 0.501617 0.731911 As\n0.230847 0.338982 0.627337 As\n0.754961 0.501617 0.231911 As\n0.269153 0.338982 0.127337 As\n0.208679 0.294685 0.386424 As\n0.252509 0.628941 0.521571 As\n0.247491 0.628941 0.021571 As\n0.708679 0.794685 0.113576 As\n0.791321 0.794685 0.613576 As\n0.254961 0.001617 0.268089 As\n0.291321 0.294685 0.886424 As\n0.245039 0.001617 0.768089 As\n0.747491 0.128941 0.478429 As\n0.752509 0.128941 0.978429 As\n0.730847 0.838982 0.872663 As\n0.769153 0.838982 0.372663 As\n0.644977 0.109113 0.173692 Se\n0.817661 0.380491 0.540680 Se\n0.627676 0.503169 0.927951 Se\n0.276095 0.116733 0.018988 Se\n0.355023 0.609113 0.826308 Se\n0.658376 0.233167 0.289037 Se\n0.745825 0.000892 0.728236 Se\n0.130160 0.681167 0.849210 Se\n0.723905 0.616733 0.981012 Se\n0.341624 0.733167 0.710963 Se\n0.135466 0.949710 0.099091 Se\n0.127676 0.003169 0.572049 Se\n0.369840 0.681167 0.349210 Se\n0.872324 0.503169 0.427951 Se\n0.245825 0.500892 0.771764 Se\n0.182339 0.880491 0.459320 Se\n0.682339 0.380491 0.040680 Se\n0.635466 0.449710 0.400909 Se\n0.869840 0.181167 0.150790 Se\n0.776095 0.616733 0.481012 Se\n0.144977 0.609113 0.326308 Se\n0.158376 0.733167 0.210963 Se\n0.364534 0.949710 0.599091 Se\n0.372324 0.003169 0.072049 Se\n0.855023 0.109113 0.673692 Se\n0.317661 0.880491 0.959320 Se\n0.630160 0.181167 0.650790 Se\n0.254175 0.500892 0.271764 Se\n0.864534 0.449710 0.900909 Se\n0.754175 0.000892 0.228236 Se\n0.223905 0.116733 0.518988 Se\n0.841624 0.233167 0.789037 Se\n0.905465 0.753738 0.373348 F\n0.881974 0.804999 0.548936 F\n0.163576 0.377396 0.563090 F\n0.874488 0.479624 0.289115 F\n0.301809 0.286693 0.321898 F\n0.777178 0.228068 0.442021 F\n0.143167 0.231638 0.917977 F\n0.135335 0.271076 0.092296 F\n0.589308 0.177831 0.512568 F\n0.867822 0.923688 0.870847 F\n0.107000 0.197312 0.372405 F\n0.062049 0.357427 0.354824 F\n0.893000 0.697312 0.627595 F\n0.314896 0.391961 0.400656 F\n0.663576 0.877396 0.936910 F\n0.722822 0.228068 0.942021 F\n0.185104 0.391961 0.900656 F\n0.089308 0.677831 0.987432 F\n0.856833 0.731638 0.082023 F\n0.333217 0.088132 0.731751 F\n0.391734 0.073278 0.296550 F\n0.336424 0.377396 0.063090 F\n0.367822 0.423688 0.629153 F\n0.635335 0.771076 0.407704 F\n0.211879 0.530513 0.985644 F\n0.365559 0.022524 0.826155 F\n0.101387 0.408143 0.662786 F\n0.222822 0.728068 0.557979 F\n0.937951 0.857427 0.645176 F\n0.836424 0.877396 0.436910 F\n0.800971 0.799244 0.807751 F\n0.608266 0.573278 0.703450 F\n0.339049 0.913311 0.305613 F\n0.198191 0.286693 0.821898 F\n0.288121 0.530513 0.485644 F\n0.122937 0.594409 0.076164 F\n0.864665 0.771076 0.907704 F\n0.839049 0.413311 0.194387 F\n0.393000 0.197312 0.872405 F\n0.094535 0.253738 0.626652 F\n0.660951 0.413311 0.694387 F\n0.405465 0.253738 0.126652 F\n0.108266 0.073278 0.796550 F\n0.699029 0.799244 0.307751 F\n0.562049 0.857427 0.145176 F\n0.877063 0.094409 0.923836 F\n0.711879 0.030513 0.514356 F\n0.199029 0.299244 0.192249 F\n0.618026 0.804999 0.048936 F\n0.788121 0.030513 0.014356 F\n0.898613 0.908143 0.337214 F\n0.865559 0.522524 0.673845 F\n0.622937 0.094409 0.423836 F\n0.118530 0.927567 0.240942 F\n0.356833 0.231638 0.417977 F\n0.381974 0.304999 0.951064 F\n0.398613 0.408143 0.162786 F\n0.901638 0.080517 0.443098 F\n0.801809 0.786693 0.178102 F\n0.625512 0.479624 0.789115 F\n0.881470 0.427567 0.759058 F\n0.160951 0.913311 0.805613 F\n0.607000 0.697312 0.127595 F\n0.377063 0.594409 0.576164 F\n0.634441 0.522524 0.173845 F\n0.910692 0.177831 0.012568 F\n0.891734 0.573278 0.203450 F\n0.098362 0.580517 0.556902 F\n0.594535 0.753738 0.873348 F\n0.368101 0.664934 0.967344 F\n0.698191 0.786693 0.678102 F\n0.601387 0.908143 0.837214 F\n0.125512 0.979624 0.710885 F\n0.631899 0.164934 0.032656 F\n0.364665 0.271076 0.592296 F\n0.374488 0.979624 0.210885 F\n0.814896 0.891961 0.099344 F\n0.132178 0.423688 0.129153 F\n0.437951 0.357427 0.854824 F\n0.685104 0.891961 0.599344 F\n0.277178 0.728068 0.057979 F\n0.134441 0.022524 0.326155 F\n0.401638 0.580517 0.056902 F\n0.300971 0.299244 0.692249 F\n0.598362 0.080517 0.943098 F\n0.833217 0.588132 0.768249 F\n0.632178 0.923688 0.370847 F\n0.166783 0.088132 0.231751 F\n0.643167 0.731638 0.582023 F\n0.666783 0.588132 0.268249 F\n0.618530 0.427567 0.259058 F\n0.118026 0.304999 0.451064 F\n0.131899 0.664934 0.467344 F\n0.410692 0.677831 0.487432 F\n0.381470 0.927567 0.740942 F\n0.868101 0.164934 0.532656 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Te",
"As",
"Se",
"F"
],
"chemical_system": "As-F-Se-Te",
"density": 3.8591127397609255,
"density_atomic": 0.04898514264439601,
"volume": 3266.296500584025,
"volume_molar": 12.293810806507764,
"formula_full": "Te16 As16 Se32 F96",
"formula_reduced": "TeAs(SeF3)2",
"formula_anonymous": "ABC2D6",
"energy": -724.61008575,
"energy_per_atom": -4.5288130359375005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -665.1540857500001,
"band_gap": 1.6178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0064066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.901000Z",
"spacegroup": 33
},
{
"id": "mp-698362",
"created_at": "2022-09-04T14:44:19.247320Z",
"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ir",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
"energy_per_atom": -5.9049431412499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.1429026,
"band_gap": 2.7618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-638022",
"created_at": "2022-09-04T14:44:26.584700Z",
"structure_string": "Sb32 Pb40 S88\n1.0\n23.850824 0.000000 0.000000\n0.000000 8.161898 0.000000\n0.000000 4.000721 21.711562\nSb Pb S\n32 40 88\ndirect\n0.731439 0.656439 0.438350 Sb\n0.231439 0.843561 0.061650 Sb\n0.620356 0.620633 0.015138 Sb\n0.062269 0.362100 0.969114 Sb\n0.716231 0.566051 0.613364 Sb\n0.043821 0.482969 0.790428 Sb\n0.604641 0.944400 0.375961 Sb\n0.104641 0.555600 0.124039 Sb\n0.120356 0.879367 0.484862 Sb\n0.879644 0.120633 0.515138 Sb\n0.465321 0.481134 0.281723 Sb\n0.937731 0.637900 0.030886 Sb\n0.965321 0.018866 0.218277 Sb\n0.534679 0.518866 0.718277 Sb\n0.562269 0.137900 0.530886 Sb\n0.437731 0.862100 0.469114 Sb\n0.456179 0.982969 0.290428 Sb\n0.309527 0.937645 0.369538 Sb\n0.956179 0.517031 0.209572 Sb\n0.809527 0.562355 0.130462 Sb\n0.190473 0.437645 0.869538 Sb\n0.690473 0.062355 0.630462 Sb\n0.768561 0.156439 0.938350 Sb\n0.543821 0.017031 0.709572 Sb\n0.268561 0.343561 0.561650 Sb\n0.395359 0.055600 0.624039 Sb\n0.034679 0.981134 0.781723 Sb\n0.283769 0.433949 0.386636 Sb\n0.783769 0.066051 0.113364 Sb\n0.379644 0.379367 0.984862 Sb\n0.895359 0.444400 0.875961 Sb\n0.216231 0.933949 0.886636 Sb\n0.839782 0.281779 0.691827 Pb\n0.069595 0.897210 0.953010 Pb\n0.677519 0.730187 0.791308 Pb\n0.930405 0.102790 0.046990 Pb\n0.838646 0.774108 0.693530 Pb\n0.661354 0.274108 0.193530 Pb\n0.569595 0.602790 0.546990 Pb\n0.500231 0.179539 0.877181 Pb\n0.094935 0.072144 0.131073 Pb\n0.233020 0.356659 0.040379 Pb\n0.161354 0.225892 0.306470 Pb\n0.266980 0.856659 0.540379 Pb\n0.322481 0.269813 0.208692 Pb\n0.999840 0.186947 0.388702 Pb\n0.499769 0.820461 0.122819 Pb\n0.160218 0.718221 0.308173 Pb\n0.999769 0.679539 0.377181 Pb\n0.430405 0.397210 0.453010 Pb\n0.766980 0.643341 0.959621 Pb\n0.000231 0.320461 0.622819 Pb\n0.339782 0.218221 0.808173 Pb\n0.674965 0.226728 0.795058 Pb\n0.338646 0.725892 0.806470 Pb\n0.500160 0.686947 0.888702 Pb\n0.365024 0.881801 0.985975 Pb\n0.594935 0.427856 0.368927 Pb\n0.822481 0.230187 0.291308 Pb\n0.177519 0.769813 0.708692 Pb\n0.865024 0.618199 0.514025 Pb\n0.634976 0.118199 0.014025 Pb\n0.660218 0.781779 0.191827 Pb\n0.174965 0.273272 0.704942 Pb\n0.825035 0.726728 0.295058 Pb\n0.325035 0.773272 0.204942 Pb\n0.905065 0.927856 0.868927 Pb\n0.000160 0.813053 0.611298 Pb\n0.499840 0.313053 0.111298 Pb\n0.733020 0.143341 0.459621 Pb\n0.405065 0.572144 0.631073 Pb\n0.134976 0.381801 0.485975 Pb\n0.914643 0.555508 0.631940 S\n0.444321 0.141479 0.014073 S\n0.633917 0.370406 0.488938 S\n0.911841 0.972501 0.314406 S\n0.908314 0.064848 0.626150 S\n0.251181 0.483428 0.278264 S\n0.973251 0.757323 0.754737 S\n0.280224 0.689364 0.919129 S\n0.588159 0.472501 0.814406 S\n0.328564 0.286459 0.656187 S\n0.375002 0.734472 0.332728 S\n0.472862 0.267601 0.748383 S\n0.439407 0.601806 0.011278 S\n0.408314 0.435152 0.873850 S\n0.249471 0.987978 0.276790 S\n0.527138 0.732399 0.251617 S\n0.751181 0.016572 0.221736 S\n0.793209 0.447020 0.402179 S\n0.375255 0.185093 0.326918 S\n0.750529 0.012022 0.723210 S\n0.473251 0.742677 0.745263 S\n0.780224 0.810636 0.580871 S\n0.972862 0.232399 0.751617 S\n0.987164 0.171642 0.935007 S\n0.055679 0.641479 0.514073 S\n0.171436 0.786459 0.156187 S\n0.327274 0.813886 0.654346 S\n0.875255 0.314907 0.173082 S\n0.719776 0.310636 0.080871 S\n0.480945 0.851691 0.571372 S\n0.091686 0.935152 0.373850 S\n0.671436 0.713541 0.343813 S\n0.828564 0.213541 0.843813 S\n0.295383 0.605992 0.094326 S\n0.672726 0.186114 0.345654 S\n0.584300 0.969773 0.813427 S\n0.085357 0.444492 0.368060 S\n0.411841 0.527499 0.185594 S\n0.980945 0.648309 0.928628 S\n0.124998 0.234472 0.832728 S\n0.749471 0.512022 0.223210 S\n0.206791 0.552980 0.597821 S\n0.084300 0.530227 0.686573 S\n0.276602 0.156331 0.916783 S\n0.866083 0.870406 0.988938 S\n0.414643 0.944492 0.868060 S\n0.939407 0.898194 0.488722 S\n0.223398 0.656331 0.416783 S\n0.723398 0.843669 0.083217 S\n0.248819 0.983428 0.778264 S\n0.133917 0.129594 0.011062 S\n0.293209 0.052980 0.097821 S\n0.915700 0.469773 0.313427 S\n0.860577 0.389407 0.982163 S\n0.012836 0.828358 0.064993 S\n0.026749 0.242677 0.245263 S\n0.219776 0.189364 0.419129 S\n0.415700 0.030227 0.186573 S\n0.519055 0.148309 0.428628 S\n0.366083 0.629594 0.511062 S\n0.487164 0.328358 0.564993 S\n0.360577 0.110593 0.517837 S\n0.624998 0.265528 0.667272 S\n0.512836 0.671642 0.435007 S\n0.250529 0.487978 0.776790 S\n0.776602 0.343669 0.583217 S\n0.875002 0.765528 0.167272 S\n0.555679 0.858521 0.985927 S\n0.827274 0.686114 0.845654 S\n0.560593 0.398194 0.988722 S\n0.019055 0.351691 0.071372 S\n0.172726 0.313886 0.154346 S\n0.639423 0.889407 0.482163 S\n0.706791 0.947020 0.902179 S\n0.204617 0.105992 0.594326 S\n0.526749 0.257323 0.254737 S\n0.624745 0.814907 0.673082 S\n0.944321 0.358521 0.485927 S\n0.027138 0.767601 0.248383 S\n0.704617 0.394008 0.905674 S\n0.795383 0.894008 0.405674 S\n0.585357 0.055508 0.131940 S\n0.088159 0.027499 0.685594 S\n0.124745 0.685093 0.826918 S\n0.060593 0.101806 0.511278 S\n0.748819 0.516572 0.721736 S\n0.591686 0.564848 0.126150 S\n0.139423 0.610593 0.017837 S\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.895621274928444,
"density_atomic": 0.03785596860734932,
"volume": 4226.5461930074025,
"volume_molar": 15.908035064332942,
"formula_full": "Sb32 Pb40 S88",
"formula_reduced": "Sb4Pb5S11",
"formula_anonymous": "A4B5C11",
"energy": -750.54174579,
"energy_per_atom": -4.6908859111875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -706.27774579,
"band_gap": 1.3758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 14
},
{
"id": "mp-710509",
"created_at": "2022-09-04T14:44:44.399697Z",
"structure_string": "V4 H84 C28 N16 Cl28\n1.0\n3.619256 11.833300 0.000000\n-3.619256 11.833300 0.000000\n0.000000 8.908526 19.471786\nV H C N Cl\n4 84 28 16 28\ndirect\n0.802879 0.234679 0.292036 V\n0.765321 0.197121 0.207964 V\n0.197121 0.765321 0.707964 V\n0.234679 0.802879 0.792036 V\n0.886120 0.251380 0.413463 H\n0.748620 0.113880 0.086537 H\n0.113880 0.748620 0.586537 H\n0.251380 0.886120 0.913463 H\n0.029123 0.119234 0.474700 H\n0.880766 0.970877 0.025300 H\n0.970877 0.880766 0.525300 H\n0.119234 0.029123 0.974700 H\n0.728296 0.431141 0.076174 H\n0.568859 0.271704 0.423826 H\n0.271704 0.568859 0.923826 H\n0.431141 0.728296 0.576174 H\n0.843776 0.478806 0.045439 H\n0.521194 0.156224 0.454561 H\n0.156224 0.521194 0.954561 H\n0.478806 0.843776 0.545439 H\n0.584488 0.675704 0.066457 H\n0.324296 0.415512 0.433543 H\n0.415512 0.324296 0.933543 H\n0.675704 0.584488 0.566457 H\n0.753483 0.658935 0.131459 H\n0.341065 0.246517 0.368541 H\n0.246517 0.341065 0.868541 H\n0.658935 0.753483 0.631459 H\n0.925225 0.433592 0.183875 H\n0.566408 0.074775 0.316125 H\n0.074775 0.566408 0.816125 H\n0.433592 0.925225 0.683875 H\n0.679345 0.619094 0.220063 H\n0.380906 0.320655 0.279937 H\n0.320655 0.380906 0.779937 H\n0.619094 0.679345 0.720063 H\n0.424907 0.593434 0.288711 H\n0.406566 0.575093 0.211289 H\n0.575093 0.406566 0.711289 H\n0.593434 0.424907 0.788711 H\n0.216063 0.757845 0.350160 H\n0.242155 0.783937 0.149840 H\n0.783937 0.242155 0.649840 H\n0.757845 0.216063 0.850160 H\n0.310763 0.819452 0.287828 H\n0.180548 0.689237 0.212172 H\n0.689237 0.180548 0.712172 H\n0.819452 0.310763 0.787828 H\n0.343684 0.986340 0.300039 H\n0.013660 0.656316 0.199961 H\n0.656316 0.013660 0.699961 H\n0.986340 0.343684 0.800039 H\n0.533994 0.724193 0.325596 H\n0.275807 0.466006 0.174404 H\n0.466006 0.275807 0.674404 H\n0.724193 0.533994 0.825596 H\n0.129536 0.236163 0.149942 H\n0.763837 0.870464 0.350058 H\n0.870464 0.763837 0.850058 H\n0.236163 0.129536 0.649942 H\n0.111510 0.145098 0.111207 H\n0.854902 0.888490 0.388793 H\n0.888490 0.854902 0.888793 H\n0.145098 0.111510 0.611207 H\n0.717971 0.279195 0.524317 H\n0.720805 0.282029 0.975683 H\n0.282029 0.720805 0.475683 H\n0.279195 0.717971 0.024317 H\n0.606570 0.509267 0.483073 H\n0.490733 0.393430 0.016927 H\n0.393430 0.490733 0.516927 H\n0.509267 0.606570 0.983073 H\n0.760387 0.363915 0.548652 H\n0.636085 0.239613 0.951348 H\n0.239613 0.636085 0.451348 H\n0.363915 0.760387 0.048652 H\n0.075859 0.273421 0.384629 H\n0.726579 0.924141 0.115371 H\n0.924141 0.726579 0.615371 H\n0.273421 0.075859 0.884629 H\n0.964383 0.373300 0.463946 H\n0.626700 0.035617 0.036054 H\n0.035617 0.626700 0.536054 H\n0.373300 0.964383 0.963946 H\n0.818742 0.506326 0.397657 H\n0.493674 0.181258 0.102343 H\n0.181258 0.493674 0.602343 H\n0.506326 0.818742 0.897657 H\n0.722616 0.520708 0.080724 C\n0.479292 0.277384 0.419276 C\n0.277384 0.479292 0.919276 C\n0.520708 0.722616 0.580724 C\n0.776350 0.554387 0.172293 C\n0.445613 0.223650 0.327707 C\n0.223650 0.445613 0.827707 C\n0.554387 0.776350 0.672293 C\n0.288434 0.744506 0.297286 C\n0.255494 0.711566 0.202714 C\n0.711566 0.255494 0.702714 C\n0.744506 0.288434 0.797286 C\n0.479495 0.854161 0.322986 C\n0.145839 0.520505 0.177014 C\n0.520505 0.145839 0.677014 C\n0.854161 0.479495 0.822986 C\n0.192270 0.154843 0.110590 C\n0.845157 0.807730 0.389410 C\n0.807730 0.845157 0.889410 C\n0.154843 0.192270 0.610590 C\n0.735095 0.361169 0.506158 C\n0.638831 0.264905 0.993842 C\n0.264905 0.638831 0.493842 C\n0.361169 0.735095 0.006158 C\n0.944804 0.360192 0.422730 C\n0.639808 0.055196 0.077270 C\n0.055196 0.639808 0.577270 C\n0.360192 0.944804 0.922730 C\n0.745690 0.375018 0.197942 N\n0.624982 0.254310 0.302058 N\n0.254310 0.624982 0.802058 N\n0.375018 0.745690 0.697942 N\n0.743146 0.483296 0.152261 N\n0.516704 0.256854 0.347739 N\n0.256854 0.516704 0.847739 N\n0.483296 0.743146 0.652261 N\n0.992654 0.007346 0.250000 N\n0.007346 0.992654 0.750000 N\n0.166061 0.833939 0.250000 N\n0.833939 0.166061 0.750000 N\n0.908691 0.259736 0.452583 N\n0.740264 0.091309 0.047417 N\n0.091309 0.740264 0.547417 N\n0.259736 0.908691 0.952583 N\n0.614136 0.465568 0.367221 Cl\n0.534432 0.385864 0.132779 Cl\n0.385864 0.534432 0.632779 Cl\n0.465568 0.614136 0.867221 Cl\n0.914571 0.015898 0.409699 Cl\n0.984102 0.085429 0.090301 Cl\n0.085429 0.984102 0.590301 Cl\n0.015898 0.914571 0.909699 Cl\n0.043923 0.180800 0.286770 Cl\n0.819200 0.956077 0.213230 Cl\n0.956077 0.819200 0.713230 Cl\n0.180800 0.043923 0.786770 Cl\n0.426357 0.884309 0.410395 Cl\n0.115691 0.573643 0.089605 Cl\n0.573643 0.115691 0.589605 Cl\n0.884309 0.426357 0.910395 Cl\n0.657819 0.820123 0.273201 Cl\n0.179877 0.342181 0.226799 Cl\n0.342181 0.179877 0.726799 Cl\n0.820123 0.657819 0.773201 Cl\n0.425353 0.923525 0.130503 Cl\n0.076475 0.574647 0.369497 Cl\n0.574647 0.076475 0.869497 Cl\n0.923525 0.425353 0.630503 Cl\n0.199740 0.264969 0.028195 Cl\n0.735031 0.800260 0.471805 Cl\n0.800260 0.735031 0.971805 Cl\n0.264969 0.199740 0.528195 Cl\n",
"nsites": 160,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-V",
"density": 1.8334347670639795,
"density_atomic": 0.09593101091763442,
"volume": 1667.8652551402245,
"volume_molar": 6.277574584479841,
"formula_full": "V4 H84 C28 N16 Cl28",
"formula_reduced": "VH21C7N4Cl7",
"formula_anonymous": "AB4C7D7E21",
"energy": -825.60587569,
"energy_per_atom": -5.1600367230624995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -802.63787569,
"band_gap": 3.9156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0696516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.500000Z",
"spacegroup": 15
},
{
"id": "mp-680345",
"created_at": "2022-09-04T14:43:35.890540Z",
"structure_string": "Tl64 Br96\n1.0\n7.866730 13.744583 0.000000\n-7.866730 13.744583 0.000000\n0.000000 9.052129 26.274287\nTl Br\n64 96\ndirect\n0.638538 0.111725 0.590878 Tl\n0.213995 0.192784 0.914895 Tl\n0.793276 0.348542 0.091977 Tl\n0.951661 0.452536 0.697561 Tl\n0.361462 0.888275 0.409122 Tl\n0.810455 0.239953 0.592080 Tl\n0.386122 0.464154 0.220000 Tl\n0.639782 0.710827 0.909838 Tl\n0.418940 0.339783 0.916365 Tl\n0.151154 0.155067 0.092281 Tl\n0.913114 0.923211 0.225378 Tl\n0.086886 0.076789 0.774622 Tl\n0.339783 0.418940 0.416365 Tl\n0.786005 0.807216 0.085105 Tl\n0.192784 0.213995 0.414895 Tl\n0.452536 0.951661 0.197561 Tl\n0.581060 0.660217 0.083635 Tl\n0.299481 0.887308 0.911856 Tl\n0.700519 0.112692 0.088144 Tl\n0.500000 0.500000 0.500000 Tl\n0.239953 0.810455 0.092080 Tl\n0.807216 0.786005 0.585105 Tl\n0.739368 0.740961 0.748520 Tl\n0.065918 0.565813 0.809924 Tl\n0.189545 0.760047 0.407920 Tl\n0.848846 0.844933 0.907719 Tl\n0.000000 0.000000 0.000000 Tl\n0.740961 0.739368 0.248520 Tl\n0.888275 0.361462 0.909122 Tl\n0.500000 0.000000 0.000000 Tl\n0.224010 0.775990 0.250000 Tl\n0.613878 0.535846 0.780000 Tl\n0.934082 0.434187 0.190076 Tl\n0.289173 0.360218 0.590162 Tl\n0.923211 0.913114 0.725378 Tl\n0.048339 0.547464 0.302439 Tl\n0.076789 0.086886 0.274622 Tl\n0.259039 0.260632 0.751480 Tl\n0.155067 0.151154 0.592281 Tl\n0.660217 0.581060 0.583635 Tl\n0.760047 0.189545 0.907920 Tl\n0.000000 0.500000 0.000000 Tl\n0.547464 0.048339 0.802439 Tl\n0.111725 0.638538 0.090878 Tl\n0.264539 0.735461 0.750000 Tl\n0.775990 0.224010 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.565813 0.065918 0.309924 Tl\n0.735461 0.264539 0.250000 Tl\n0.206724 0.651458 0.908023 Tl\n0.500000 0.500000 0.000000 Tl\n0.651458 0.206724 0.408023 Tl\n0.112692 0.700519 0.588144 Tl\n0.844933 0.848846 0.407719 Tl\n0.360218 0.289173 0.090162 Tl\n0.887308 0.299481 0.411856 Tl\n0.260632 0.259039 0.251480 Tl\n0.500000 0.000000 0.500000 Tl\n0.348542 0.793276 0.591977 Tl\n0.464154 0.386122 0.720000 Tl\n0.434187 0.934082 0.690076 Tl\n0.535846 0.613878 0.280000 Tl\n0.710827 0.639782 0.409838 Tl\n0.669310 0.808426 0.999199 Br\n0.713427 0.181982 0.185120 Br\n0.708269 0.431885 0.500379 Br\n0.558836 0.803526 0.313221 Br\n0.353649 0.275824 0.820771 Br\n0.031768 0.556081 0.579241 Br\n0.308020 0.512607 0.015139 Br\n0.543126 0.326485 0.305010 Br\n0.166624 0.451822 0.922236 Br\n0.291731 0.568115 0.499621 Br\n0.682608 0.993483 0.498303 Br\n0.487393 0.691980 0.484861 Br\n0.666137 0.923006 0.683654 Br\n0.307277 0.066412 0.799460 Br\n0.022385 0.159011 0.514105 Br\n0.235507 0.167960 0.184572 Br\n0.080453 0.037796 0.399758 Br\n0.832040 0.764493 0.315428 Br\n0.764493 0.832040 0.815428 Br\n0.855814 0.047835 0.818739 Br\n0.968232 0.443919 0.420759 Br\n0.692723 0.933588 0.200540 Br\n0.167960 0.235507 0.684572 Br\n0.673515 0.456874 0.194990 Br\n0.081912 0.603419 0.422819 Br\n0.111156 0.411376 0.078452 Br\n0.209814 0.453351 0.702443 Br\n0.888844 0.588624 0.921548 Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Br"
],
"chemical_system": "Br-Tl",
"density": 6.0646812018361,
"density_atomic": 0.028160037875270147,
"volume": 5681.810539768852,
"volume_molar": 21.385414276337254,
"formula_full": "Tl64 Br96",
"formula_reduced": "Tl2Br3",
"formula_anonymous": "A2B3",
"energy": -477.11844329,
"energy_per_atom": -2.9819902705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.85444329,
"band_gap": 1.2594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.001000Z",
"spacegroup": 15
},
{
"id": "mp-757676",
"created_at": "2022-09-04T14:43:53.636623Z",
"structure_string": "Li40 Fe10 P20 O90\n1.0\n12.745293 0.000000 -0.150291\n0.000000 7.185142 0.000000\n-2.158454 0.000000 19.324751\nLi Fe P O\n40 10 20 90\ndirect\n0.094947 0.520113 0.949489 Li\n0.091587 0.272726 0.830975 Li\n0.103668 0.013765 0.701601 Li\n0.102980 0.791128 0.561194 Li\n0.094947 0.479887 0.449489 Li\n0.091587 0.727274 0.330975 Li\n0.103668 0.986235 0.201601 Li\n0.102980 0.208872 0.061194 Li\n0.287631 0.794443 0.973639 Li\n0.300316 0.953687 0.836924 Li\n0.303363 0.542622 0.845164 Li\n0.300381 0.966589 0.642835 Li\n0.287631 0.205557 0.473639 Li\n0.300316 0.046313 0.336924 Li\n0.303363 0.457378 0.345164 Li\n0.300381 0.033411 0.142835 Li\n0.513052 0.258111 0.865071 Li\n0.500000 0.582793 0.750000 Li\n0.486948 0.258111 0.634929 Li\n0.500000 0.000000 0.500000 Li\n0.513052 0.741889 0.365071 Li\n0.500000 0.417207 0.250000 Li\n0.486948 0.741889 0.134929 Li\n0.500000 0.000000 0.000000 Li\n0.699619 0.966589 0.857165 Li\n0.696637 0.542622 0.654836 Li\n0.699684 0.953687 0.663076 Li\n0.712369 0.794443 0.526361 Li\n0.699619 0.033411 0.357165 Li\n0.696637 0.457378 0.154836 Li\n0.699684 0.046313 0.163076 Li\n0.712369 0.205557 0.026361 Li\n0.897020 0.791128 0.938806 Li\n0.896332 0.013765 0.798399 Li\n0.908413 0.272726 0.669025 Li\n0.905053 0.520113 0.550511 Li\n0.897020 0.208872 0.438806 Li\n0.896332 0.986235 0.298399 Li\n0.908413 0.727274 0.169025 Li\n0.905053 0.479887 0.050511 Li\n0.100685 0.536204 0.698715 Fe\n0.100685 0.463796 0.198715 Fe\n0.298631 0.520187 0.598613 Fe\n0.298631 0.479813 0.098613 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.701369 0.520187 0.901387 Fe\n0.701369 0.479813 0.401387 Fe\n0.899315 0.536204 0.801285 Fe\n0.899315 0.463796 0.301285 Fe\n0.100460 0.803093 0.834441 P\n0.098206 0.240585 0.568072 P\n0.100460 0.196907 0.334441 P\n0.098206 0.759415 0.068072 P\n0.292644 0.256117 0.953463 P\n0.305199 0.275509 0.741326 P\n0.292644 0.743883 0.453463 P\n0.305199 0.724491 0.241326 P\n0.503724 0.798729 0.873601 P\n0.496276 0.798729 0.626399 P\n0.503724 0.201271 0.373601 P\n0.496276 0.201271 0.126399 P\n0.694801 0.275509 0.758674 P\n0.707356 0.256117 0.546537 P\n0.694801 0.724491 0.258674 P\n0.707356 0.743883 0.046537 P\n0.901794 0.240585 0.931928 P\n0.899540 0.803093 0.665559 P\n0.901794 0.759415 0.431928 P\n0.899540 0.196907 0.165559 P\n0.016826 0.676591 0.864205 O\n0.000000 0.425554 0.750000 O\n-0.000040 0.270584 0.515522 O\n0.063464 0.006844 0.828014 O\n0.016826 0.323409 0.364205 O\n0.000000 0.574446 0.250000 O\n0.071593 0.318071 0.640144 O\n0.115009 0.755350 0.756776 O\n-0.000040 0.729416 0.015522 O\n0.063464 0.993156 0.328014 O\n0.138716 0.042081 0.585778 O\n0.206224 0.765719 0.879262 O\n0.071593 0.681929 0.140144 O\n0.194991 0.332274 0.908104 O\n0.115009 0.244650 0.256776 O\n0.213577 0.402985 0.761978 O\n0.193090 0.639416 0.642080 O\n0.187828 0.356850 0.538184 O\n0.138716 0.957919 0.085778 O\n0.206224 0.234281 0.379262 O\n0.194991 0.667726 0.408104 O\n0.268802 0.070141 0.741969 O\n0.213577 0.597015 0.261978 O\n0.193090 0.360584 0.142080 O\n0.324204 0.053243 0.941716 O\n0.187828 0.643150 0.038184 O\n0.273962 0.727423 0.531712 O\n0.327221 0.313538 0.664916 O\n0.268802 0.929859 0.241970 O\n0.385676 0.386233 0.935505 O\n0.324204 0.946757 0.441716 O\n0.402842 0.327246 0.791532 O\n0.273962 0.272577 0.031712 O\n0.403911 0.766619 0.822523 O\n0.327221 0.686462 0.164916 O\n0.409416 0.675358 0.654943 O\n0.399647 0.398975 0.552651 O\n0.385676 0.613767 0.435505 O\n0.481237 0.740874 0.948646 O\n0.402842 0.672754 0.291532 O\n0.403911 0.233381 0.322523 O\n0.454093 0.999374 0.617393 O\n0.409416 0.324642 0.154943 O\n0.399647 0.601025 0.052651 O\n0.545907 0.999374 0.882607 O\n0.481237 0.259126 0.448646 O\n0.518763 0.740874 0.551354 O\n0.454093 0.000626 0.117393 O\n0.600353 0.398975 0.947349 O\n0.590584 0.675358 0.845057 O\n0.545907 0.000626 0.382607 O\n0.596089 0.766619 0.677477 O\n0.597158 0.327246 0.708468 O\n0.518763 0.259126 0.051354 O\n0.614324 0.386233 0.564495 O\n0.600353 0.601025 0.447349 O\n0.590584 0.324642 0.345057 O\n0.672779 0.313538 0.835084 O\n0.596089 0.233381 0.177477 O\n0.726038 0.727423 0.968288 O\n0.597158 0.672754 0.208468 O\n0.675796 0.053243 0.558284 O\n0.614324 0.613767 0.064495 O\n0.731198 0.070141 0.758031 O\n0.672779 0.686462 0.335084 O\n0.726038 0.272577 0.468288 O\n0.812172 0.356850 0.961816 O\n0.675796 0.946757 0.058284 O\n0.806910 0.639416 0.857920 O\n0.786423 0.402985 0.738022 O\n0.731198 0.929859 0.258030 O\n0.805009 0.332274 0.591896 O\n0.793776 0.765719 0.620738 O\n0.861284 0.042081 0.914222 O\n0.812172 0.643150 0.461816 O\n0.806910 0.360584 0.357920 O\n0.786423 0.597015 0.238022 O\n0.884991 0.755350 0.743224 O\n0.805009 0.667726 0.091896 O\n0.928407 0.318071 0.859856 O\n0.793776 0.234281 0.120738 O\n0.861284 0.957919 0.414222 O\n0.936536 0.006844 0.671986 O\n0.000040 0.270584 0.984478 O\n0.884991 0.244650 0.243224 O\n0.928407 0.681929 0.359856 O\n0.983174 0.676591 0.635795 O\n0.936536 0.993156 0.171986 O\n0.000040 0.729416 0.484478 O\n0.983174 0.323409 0.135795 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.72049319523576,
"density_atomic": 0.0905301570937426,
"volume": 1767.3668657652106,
"volume_molar": 6.652082525123827,
"formula_full": "Li40 Fe10 P20 O90",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1104.14674409,
"energy_per_atom": -6.900917150562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.75674409,
"band_gap": 0.0337999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9944689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.629000Z",
"spacegroup": 13
},
{
"id": "mp-1247636",
"created_at": "2022-09-04T14:43:52.043269Z",
"structure_string": "Sr12 Ca20 Mn32 O96\n1.0\n10.892349 0.000784 -0.004058\n0.001099 15.306377 -0.001334\n-0.004006 -0.000941 10.790813\nSr Ca Mn O\n12 20 32 96\ndirect\n0.015235 0.124704 0.496940 Sr\n0.015216 0.124804 0.996837 Sr\n0.015991 0.625310 0.497509 Sr\n0.484764 0.375296 0.003060 Sr\n0.484783 0.375196 0.503164 Sr\n0.484008 0.874690 0.002491 Sr\n0.232063 0.375466 0.245691 Sr\n0.232124 0.375518 0.745808 Sr\n0.232267 0.874503 0.246808 Sr\n0.267937 0.124534 0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 O\n0.855102 0.269871 0.144491 O\n0.855211 0.269848 0.644538 O\n0.854178 0.770626 0.145327 O\n0.854883 0.769838 0.646051 O\n0.358907 0.486320 0.141627 O\n0.357326 0.487172 0.644410 O\n0.359191 0.984621 0.142231 O\n0.356026 0.978953 0.646254 O\n0.854224 0.479436 0.145263 O\n0.855200 0.480498 0.645626 O\n0.855074 0.980070 0.144562 O\n0.854874 0.979806 0.644928 O\n0.141093 0.013679 0.358373 O\n0.142674 0.012827 0.855591 O\n0.140808 0.515378 0.357769 O\n0.143973 0.521046 0.853747 O\n0.645776 0.020563 0.354737 O\n0.644800 0.019501 0.854373 O\n0.644925 0.519929 0.355438 O\n0.645125 0.520193 0.855073 O\n0.398423 0.016905 0.397434 O\n0.397546 0.019002 0.894942 O\n0.396359 0.519042 0.395243 O\n0.394460 0.520965 0.893155 O\n0.889161 0.015416 0.392611 O\n0.889812 0.014921 0.892153 O\n0.889535 0.516426 0.391716 O\n0.894917 0.520092 0.897724 O\n0.101577 0.483094 0.102567 O\n0.102454 0.480997 0.605059 O\n0.103640 0.980957 0.104758 O\n0.105539 0.979034 0.606846 O\n0.610838 0.484583 0.107389 O\n0.610187 0.485078 0.607847 O\n0.610465 0.983573 0.108285 O\n0.605083 0.979907 0.602277 O\n0.001481 0.375319 0.288009 O\n0.001580 0.376223 0.789477 O\n0.001737 0.874681 0.288244 O\n0.009125 0.873718 0.789090 O\n0.510879 0.375044 0.277194 O\n0.510487 0.375331 0.776975 O\n0.510605 0.874965 0.287024 O\n0.511736 0.874720 0.779395 O\n0.498518 0.124681 0.211992 O\n0.498419 0.123777 0.710523 O\n0.498263 0.625319 0.211757 O\n0.490875 0.626282 0.710911 O\n0.989120 0.124956 0.222807 O\n0.989512 0.124669 0.723025 O\n0.989394 0.625035 0.212977 O\n0.988263 0.625280 0.720606 O\n0.245332 0.124794 0.027836 O\n0.246366 0.124176 0.528513 O\n0.237877 0.625220 0.029227 O\n0.246295 0.625935 0.538299 O\n0.742751 0.124873 0.037222 O\n0.741998 0.124319 0.537820 O\n0.741139 0.625152 0.037990 O\n0.741679 0.625672 0.538335 O\n0.254667 0.375206 0.472164 O\n0.253633 0.375824 0.971487 O\n0.262123 0.874780 0.470774 O\n0.253705 0.874065 0.961702 O\n0.757248 0.375127 0.462778 O\n0.758001 0.375681 0.962180 O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.7506367304119905,
"density_atomic": 0.08893483995026888,
"volume": 1799.0699717846207,
"volume_molar": 6.771407879485134,
"formula_full": "Sr12 Ca20 Mn32 O96",
"formula_reduced": "Sr3Ca5Mn8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1221.9098941,
"energy_per_atom": -7.636936838125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1102.5818941,
"band_gap": 0.1762999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.877000Z",
"spacegroup": 2
},
{
"id": "mp-818295",
"created_at": "2022-09-04T14:44:00.506516Z",
"structure_string": "Fe36 Si24 O100\n1.0\n18.945908 0.000000 0.000000\n0.000000 9.540063 0.000000\n0.000000 3.098812 10.351927\nFe Si O\n36 24 100\ndirect\n0.809809 0.134413 0.330188 Fe\n0.309809 0.865587 0.169812 Fe\n0.190191 0.865587 0.669812 Fe\n0.690191 0.134413 0.830188 Fe\n0.799818 0.485229 0.328122 Fe\n0.299818 0.514771 0.171878 Fe\n0.200182 0.514771 0.671878 Fe\n0.700182 0.485229 0.828122 Fe\n0.805789 0.801905 0.334905 Fe\n0.305789 0.198095 0.165095 Fe\n0.194211 0.198095 0.665095 Fe\n0.694211 0.801905 0.834905 Fe\n0.930043 0.272387 0.454335 Fe\n0.430043 0.727613 0.045665 Fe\n0.069957 0.727613 0.545665 Fe\n0.569957 0.272387 0.954335 Fe\n0.929641 0.581753 0.479965 Fe\n0.429641 0.418247 0.020035 Fe\n0.070359 0.418247 0.520035 Fe\n0.570359 0.581753 0.979965 Fe\n0.925369 0.929571 0.452147 Fe\n0.425369 0.070429 0.047853 Fe\n0.074631 0.070429 0.547853 Fe\n0.574631 0.929571 0.952147 Fe\n0.679711 0.022725 0.183945 Fe\n0.179711 0.977275 0.316055 Fe\n0.320289 0.977275 0.816055 Fe\n0.820289 0.022725 0.683945 Fe\n0.678877 0.370812 0.180897 Fe\n0.178877 0.629188 0.319103 Fe\n0.321123 0.629188 0.819103 Fe\n0.821123 0.370812 0.680897 Fe\n0.681242 0.669375 0.195572 Fe\n0.181242 0.330625 0.304428 Fe\n0.318758 0.330625 0.804428 Fe\n0.818758 0.669375 0.695572 Fe\n0.035501 0.158540 0.244850 Si\n0.535501 0.841460 0.255150 Si\n0.964499 0.841460 0.755150 Si\n0.464499 0.158540 0.744850 Si\n0.035736 0.846090 0.243953 Si\n0.535736 0.153910 0.256047 Si\n0.964264 0.153910 0.756047 Si\n0.464264 0.846090 0.743953 Si\n0.918752 0.377836 0.134558 Si\n0.418752 0.622164 0.365442 Si\n0.081248 0.622164 0.865442 Si\n0.581248 0.377836 0.634558 Si\n0.919546 0.697130 0.138111 Si\n0.419546 0.302870 0.361889 Si\n0.080454 0.302870 0.861889 Si\n0.580454 0.697130 0.638111 Si\n0.807340 0.232004 0.019044 Si\n0.307340 0.767996 0.480956 Si\n0.192660 0.767996 0.980956 Si\n0.692660 0.232004 0.519044 Si\n0.808476 0.922789 0.018369 Si\n0.308476 0.077211 0.481631 Si\n0.191524 0.077211 0.981631 Si\n0.691524 0.922789 0.518369 Si\n0.619841 0.187129 0.236228 O\n0.119841 0.812871 0.263772 O\n0.380159 0.812871 0.763772 O\n0.880159 0.187129 0.736228 O\n0.618243 0.508780 0.220945 O\n0.118243 0.491220 0.279055 O\n0.381757 0.491220 0.779055 O\n0.881757 0.508780 0.720945 O\n0.619533 0.824841 0.234801 O\n0.119533 0.175159 0.265199 O\n0.380467 0.175159 0.765199 O\n0.880467 0.824841 0.734801 O\n0.741300 0.287032 0.386586 O\n0.241300 0.712968 0.113414 O\n0.258700 0.712968 0.613414 O\n0.758700 0.287032 0.886586 O\n0.741612 0.637352 0.360628 O\n0.241612 0.362648 0.139372 O\n0.258388 0.362648 0.639372 O\n0.758388 0.637352 0.860628 O\n0.736366 0.954420 0.381184 O\n0.236366 0.045580 0.118816 O\n0.263634 0.045580 0.618816 O\n0.763634 0.954420 0.881184 O\n0.633567 0.089062 0.997232 O\n0.133567 0.910938 0.502768 O\n0.366433 0.910938 0.002768 O\n0.866433 0.089062 0.497232 O\n0.641333 0.415495 0.995318 O\n0.141333 0.584505 0.504682 O\n0.358667 0.584505 0.004682 O\n0.858667 0.415495 0.495318 O\n0.635826 0.746377 0.000415 O\n0.135826 0.253623 0.499585 O\n0.364174 0.253623 0.999585 O\n0.864174 0.746377 0.500415 O\n0.758385 0.204597 0.152382 O\n0.258385 0.795403 0.347618 O\n0.241615 0.795403 0.847618 O\n0.741615 0.204597 0.652382 O\n0.753852 0.522302 0.163041 O\n0.253852 0.477698 0.336959 O\n0.246148 0.477698 0.836959 O\n0.746148 0.522302 0.663041 O\n0.756290 0.866791 0.144540 O\n0.256290 0.133209 0.355460 O\n0.243710 0.133209 0.855460 O\n0.743710 0.866791 0.644540 O\n0.875856 0.320493 0.275401 O\n0.375856 0.679507 0.224599 O\n0.124144 0.679507 0.724599 O\n0.624144 0.320493 0.775401 O\n0.877668 0.658297 0.279260 O\n0.377668 0.341703 0.220740 O\n0.122332 0.341703 0.720740 O\n0.622332 0.658297 0.779260 O\n0.868265 0.983332 0.294200 O\n0.368265 0.016668 0.205800 O\n0.131735 0.016668 0.705800 O\n0.631735 0.983332 0.794200 O\n0.999237 0.118528 0.393006 O\n0.499237 0.881472 0.106994 O\n0.000763 0.881472 0.606994 O\n0.500763 0.118528 0.893006 O\n0.988598 0.445751 0.404733 O\n0.488598 0.554249 0.095267 O\n0.011402 0.554249 0.595267 O\n0.511402 0.445751 0.904733 O\n0.998844 0.793405 0.390775 O\n0.498844 0.206595 0.109225 O\n0.001156 0.206595 0.609225 O\n0.501156 0.793405 0.890775 O\n0.843062 0.077966 0.017338 O\n0.343062 0.922034 0.482662 O\n0.156938 0.922034 0.982662 O\n0.656938 0.077966 0.517338 O\n0.870813 0.343903 0.022574 O\n0.370813 0.656097 0.477426 O\n0.129187 0.656097 0.977426 O\n0.629187 0.343903 0.522574 O\n0.871594 0.806870 0.026562 O\n0.371594 0.193130 0.473438 O\n0.128406 0.193130 0.973438 O\n0.628406 0.806870 0.526562 O\n0.931746 0.551344 0.095434 O\n0.431746 0.448656 0.404566 O\n0.068254 0.448656 0.904566 O\n0.568254 0.551344 0.595434 O\n0.996050 0.768821 0.148624 O\n0.496050 0.231179 0.351376 O\n0.003950 0.231179 0.851376 O\n0.503950 0.768821 0.648624 O\n0.995242 0.297263 0.150998 O\n0.495242 0.702737 0.349002 O\n0.004758 0.702737 0.849002 O\n0.504758 0.297263 0.650998 O\n0.022055 0.021051 0.187292 O\n0.522055 0.978949 0.312708 O\n0.977945 0.978949 0.812708 O\n0.477945 0.021051 0.687292 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.8023532090643704,
"density_atomic": 0.08551299455658891,
"volume": 1871.060659606754,
"volume_molar": 7.042369164156448,
"formula_full": "Fe36 Si24 O100",
"formula_reduced": "Fe9Si6O25",
"formula_anonymous": "A6B9C25",
"energy": -1298.7286172299996,
"energy_per_atom": -8.117053857687498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.81261723,
"band_gap": 1.2425000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 176.0003189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.672000Z",
"spacegroup": 14
}
]
}