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_uncorrected&page=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12127",
"results": [
{
"id": "mp-1196618",
"created_at": "2022-09-04T14:42:46.035548Z",
"structure_string": "Co4 B40 H84 C48 Cl8\n1.0\n12.438849 0.000000 0.000000\n0.000000 9.325912 0.000000\n-6.206510 0.000000 19.623717\nCo B H C Cl\n4 40 84 48 8\ndirect\n0.813600 0.270238 0.327207 Co\n0.813600 0.229762 0.827207 Co\n0.186400 0.729762 0.672793 Co\n0.186400 0.770238 0.172793 Co\n0.856387 0.485744 0.372040 B\n0.856387 0.014256 0.872040 B\n0.143613 0.514256 0.627960 B\n0.143613 0.985744 0.127960 B\n0.849793 0.394751 0.244195 B\n0.849793 0.105249 0.744195 B\n0.150207 0.605249 0.755805 B\n0.150207 0.894751 0.255805 B\n0.828201 0.585477 0.282835 B\n0.828201 0.914523 0.782835 B\n0.171799 0.414523 0.717165 B\n0.171799 0.085477 0.217165 B\n0.714467 0.421600 0.362962 B\n0.714467 0.078400 0.862962 B\n0.285533 0.578400 0.637038 B\n0.285533 0.921600 0.137038 B\n0.707142 0.323507 0.226506 B\n0.707142 0.176493 0.726506 B\n0.292858 0.676493 0.773494 B\n0.292858 0.823507 0.273494 B\n0.729491 0.500699 0.202883 B\n0.729491 0.999301 0.702883 B\n0.270509 0.499301 0.797117 B\n0.270509 0.000699 0.297117 B\n0.736733 0.600084 0.342068 B\n0.736733 0.899916 0.842068 B\n0.263267 0.399916 0.657932 B\n0.263267 0.100084 0.157932 B\n0.679257 0.618303 0.253595 B\n0.679257 0.881697 0.753595 B\n0.320743 0.381697 0.746405 B\n0.320743 0.118303 0.246405 B\n0.609177 0.515854 0.302017 B\n0.609177 0.984146 0.802017 B\n0.390823 0.484146 0.697983 B\n0.390823 0.015854 0.197983 B\n0.604973 0.457704 0.220258 B\n0.604973 0.042296 0.720258 B\n0.395027 0.542296 0.779742 B\n0.395027 0.957704 0.279742 B\n0.003692 0.441582 0.332968 H\n0.003692 0.058418 0.832968 H\n0.996308 0.558418 0.667032 H\n0.996308 0.941582 0.167032 H\n0.914984 0.513175 0.428343 H\n0.914984 0.986825 0.928343 H\n0.085016 0.486825 0.571657 H\n0.085016 0.013175 0.071657 H\n0.903116 0.358367 0.207183 H\n0.903116 0.141633 0.707183 H\n0.096884 0.641633 0.792817 H\n0.096884 0.858367 0.292817 H\n0.886885 0.683697 0.277194 H\n0.886885 0.816303 0.777194 H\n0.113115 0.316303 0.722806 H\n0.113115 0.183697 0.222806 H\n0.697337 0.385576 0.414671 H\n0.697337 0.114424 0.914671 H\n0.302663 0.614424 0.585329 H\n0.302663 0.885576 0.085329 H\n0.683258 0.226008 0.186906 H\n0.683258 0.273992 0.686906 H\n0.316742 0.773992 0.813094 H\n0.316742 0.726008 0.313094 H\n0.728467 0.532352 0.146262 H\n0.728467 0.967648 0.646262 H\n0.271533 0.467648 0.853738 H\n0.271533 0.032352 0.353738 H\n0.740877 0.697283 0.380685 H\n0.740877 0.802717 0.880685 H\n0.259123 0.302717 0.619315 H\n0.259123 0.197283 0.119315 H\n0.582733 0.262653 0.289884 H\n0.582733 0.237347 0.789884 H\n0.417267 0.737347 0.710116 H\n0.417267 0.762653 0.210116 H\n0.647180 0.734186 0.230719 H\n0.647180 0.765814 0.730719 H\n0.352820 0.265814 0.769281 H\n0.352820 0.234186 0.269281 H\n0.522623 0.540918 0.313570 H\n0.522623 0.959082 0.813570 H\n0.477377 0.459082 0.686430 H\n0.477377 0.040918 0.186430 H\n0.515802 0.445474 0.177701 H\n0.515802 0.054526 0.677701 H\n0.484198 0.554526 0.822299 H\n0.484198 0.945474 0.322299 H\n0.036748 0.173394 0.351509 H\n0.036748 0.326606 0.851509 H\n0.963252 0.826606 0.648491 H\n0.963252 0.673394 0.148491 H\n0.869876 0.046296 0.252598 H\n0.869876 0.453704 0.752598 H\n0.130124 0.953704 0.747402 H\n0.130124 0.546296 0.247402 H\n0.691073 0.010298 0.300291 H\n0.691073 0.489702 0.800291 H\n0.308927 0.989702 0.699709 H\n0.308927 0.510298 0.199709 H\n0.666374 0.042596 0.438240 H\n0.666374 0.457404 0.938240 H\n0.333626 0.957404 0.561760 H\n0.333626 0.542596 0.061760 H\n0.767835 0.128424 0.555014 H\n0.767835 0.371576 0.055014 H\n0.232165 0.871576 0.444986 H\n0.232165 0.628424 0.944986 H\n0.961344 0.226036 0.583123 H\n0.961344 0.273964 0.083123 H\n0.038656 0.773964 0.416877 H\n0.038656 0.726036 0.916877 H\n0.062443 0.240001 0.496005 H\n0.062443 0.259999 0.996005 H\n0.937557 0.759999 0.503995 H\n0.937557 0.740001 0.003995 H\n0.405860 0.249005 0.398871 H\n0.405860 0.250995 0.898871 H\n0.594140 0.750995 0.601129 H\n0.594140 0.749005 0.101129 H\n0.464760 0.423793 0.428655 H\n0.464760 0.076207 0.928655 H\n0.535240 0.576207 0.571345 H\n0.535240 0.923793 0.071345 H\n0.911858 0.439078 0.317991 C\n0.911858 0.060922 0.817991 C\n0.088142 0.560922 0.682009 C\n0.088142 0.939078 0.182009 C\n0.645147 0.343656 0.288325 C\n0.645147 0.156344 0.788325 C\n0.354853 0.656344 0.711675 C\n0.354853 0.843656 0.211675 C\n0.918902 0.154960 0.415672 C\n0.918902 0.345040 0.915672 C\n0.081098 0.845040 0.584328 C\n0.081098 0.654960 0.084328 C\n0.954462 0.142711 0.355179 C\n0.954462 0.357289 0.855179 C\n0.045538 0.857289 0.644821 C\n0.045538 0.642711 0.144821 C\n0.866658 0.074171 0.303135 C\n0.866658 0.425829 0.803135 C\n0.133342 0.925829 0.696865 C\n0.133342 0.574171 0.196865 C\n0.772218 0.056225 0.328094 C\n0.772218 0.443775 0.828094 C\n0.227782 0.943775 0.671906 C\n0.227782 0.556225 0.171906 C\n0.805118 0.099485 0.398848 C\n0.805118 0.400515 0.898848 C\n0.194882 0.900515 0.601152 C\n0.194882 0.599485 0.101152 C\n0.749977 0.090550 0.449755 C\n0.749977 0.409450 0.949755 C\n0.250023 0.909450 0.550245 C\n0.250023 0.590550 0.050245 C\n0.807349 0.137123 0.514491 C\n0.807349 0.362877 0.014491 C\n0.192651 0.862877 0.485509 C\n0.192651 0.637123 0.985509 C\n0.918962 0.193179 0.530854 C\n0.918962 0.306821 0.030854 C\n0.081038 0.806821 0.469146 C\n0.081038 0.693179 0.969146 C\n0.975446 0.202766 0.482653 C\n0.975446 0.297234 0.982653 C\n0.024554 0.797234 0.517347 C\n0.024554 0.702766 0.017347 C\n0.412431 0.334753 0.436087 C\n0.412431 0.165247 0.936087 C\n0.587569 0.665247 0.563913 C\n0.587569 0.834753 0.063913 C\n0.474975 0.262901 0.518780 Cl\n0.474975 0.237099 0.018780 Cl\n0.525025 0.737099 0.481220 Cl\n0.525025 0.762901 0.981220 Cl\n0.274392 0.402838 0.425199 Cl\n0.274392 0.097162 0.925199 Cl\n0.725608 0.597162 0.574801 Cl\n0.725608 0.902838 0.074801 Cl\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Co",
"B",
"H",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-Co-H",
"density": 1.1765884550021237,
"density_atomic": 0.08082859727536348,
"volume": 2276.422036289415,
"volume_molar": 7.450507571576459,
"formula_full": "Co4 B40 H84 C48 Cl8",
"formula_reduced": "CoB10H21(C6Cl)2",
"formula_anonymous": "AB2C10D12E21",
"energy": -1057.20970836,
"energy_per_atom": -5.74570493673913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.29770836,
"band_gap": 1.7155,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1724418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.575000Z",
"spacegroup": 14
},
{
"id": "mp-1076776",
"created_at": "2022-09-04T14:44:27.270581Z",
"structure_string": "Sr8 Ca24 Ti8 Mn24 O80\n1.0\n0.002194 0.008380 11.006738\n11.275250 0.017589 0.002109\n-5.614427 15.352403 -5.492833\nSr Ca Ti Mn O\n8 24 8 24 80\ndirect\n0.309774 0.561019 0.609390 Sr\n0.808856 0.062503 0.609864 Sr\n0.193584 0.437385 0.889054 Sr\n0.058563 0.297299 0.608431 Sr\n0.059289 0.798598 0.609829 Sr\n0.558457 0.299895 0.610035 Sr\n0.441062 0.198140 0.886225 Sr\n0.944120 0.201538 0.387196 Sr\n0.299330 0.070517 0.112323 Ca\n0.303931 0.061470 0.604804 Ca\n0.303455 0.564782 0.113701 Ca\n0.804738 0.067280 0.108827 Ca\n0.803296 0.568346 0.113535 Ca\n0.806212 0.563872 0.605465 Ca\n0.200043 0.434776 0.393212 Ca\n0.191572 0.932697 0.389822 Ca\n0.195666 0.935666 0.892522 Ca\n0.699189 0.435976 0.392386 Ca\n0.697424 0.436382 0.891916 Ca\n0.699185 0.931888 0.390325 Ca\n0.689383 0.932581 0.887535 Ca\n0.056005 0.290315 0.111502 Ca\n0.050957 0.799763 0.114037 Ca\n0.552870 0.293620 0.112342 Ca\n0.556341 0.794632 0.113900 Ca\n0.558105 0.790790 0.606669 Ca\n0.451290 0.209409 0.390763 Ca\n0.448539 0.704747 0.390378 Ca\n0.442923 0.707295 0.890678 Ca\n0.950747 0.211077 0.892429 Ca\n0.945712 0.707170 0.391558 Ca\n0.941715 0.700863 0.889370 Ca\n0.001061 0.997313 0.995507 Ti\n0.005181 0.502790 0.006494 Ti\n0.504329 0.000008 0.003967 Ti\n0.504139 0.996944 0.496689 Ti\n0.503865 0.502404 0.001715 Ti\n0.253917 0.752744 0.005514 Ti\n0.751576 0.250743 0.998940 Ti\n0.754312 0.750490 0.000927 Ti\n0.005414 0.996748 0.497624 Mn\n0.004269 0.500620 0.496912 Mn\n0.505888 0.501500 0.497497 Mn\n0.255574 0.251754 0.002737 Mn\n0.255125 0.245273 0.496453 Mn\n0.257277 0.749778 0.497331 Mn\n0.753185 0.250858 0.496806 Mn\n0.754463 0.747535 0.497008 Mn\n0.110220 0.095917 0.248293 Mn\n0.109381 0.091928 0.753365 Mn\n0.109583 0.591668 0.252085 Mn\n0.109531 0.602491 0.751312 Mn\n0.603038 0.093274 0.249777 Mn\n0.608453 0.092150 0.747675 Mn\n0.610379 0.591657 0.250011 Mn\n0.614686 0.601271 0.752692 Mn\n0.355652 0.402866 0.250182 Mn\n0.366787 0.407337 0.750990 Mn\n0.359476 0.908113 0.251399 Mn\n0.365466 0.903314 0.749243 Mn\n0.856254 0.404213 0.248084 Mn\n0.858617 0.407817 0.751603 Mn\n0.857113 0.904311 0.247786 Mn\n0.855057 0.902805 0.750326 Mn\n0.127093 0.115578 0.488588 O\n0.120335 0.114673 0.990231 O\n0.124785 0.622298 0.482743 O\n0.124016 0.625848 0.988336 O\n0.620006 0.118043 0.481848 O\n0.629565 0.120512 0.988500 O\n0.622214 0.619344 0.483026 O\n0.627849 0.621153 0.985543 O\n0.133155 0.387741 0.016770 O\n0.135824 0.373001 0.503784 O\n0.143141 0.882226 0.018648 O\n0.139868 0.879511 0.508888 O\n0.642416 0.380696 0.017935 O\n0.634392 0.382204 0.507092 O\n0.641906 0.879127 0.017490 O\n0.634238 0.876133 0.510792 O\n0.370847 0.110602 0.480804 O\n0.377085 0.110364 0.990858 O\n0.373964 0.618210 0.483377 O\n0.379564 0.620471 0.988030 O\n0.871191 0.116175 0.488105 O\n0.875046 0.115605 0.987289 O\n0.868272 0.618666 0.483787 O\n0.874859 0.616007 0.985677 O\n0.393616 0.393161 0.019092 O\n0.382227 0.376432 0.501791 O\n0.391844 0.883033 0.016475 O\n0.388535 0.883613 0.512801 O\n0.889084 0.387402 0.017333 O\n0.879006 0.382580 0.508883 O\n0.892288 0.886150 0.018508 O\n0.883074 0.876860 0.506369 O\n0.083112 0.093021 0.132609 O\n0.075211 0.080634 0.632960 O\n0.081012 0.601143 0.129720 O\n0.073239 0.585179 0.631215 O\n0.586850 0.095892 0.127729 O\n0.578060 0.088402 0.624863 O\n0.588560 0.598152 0.128727 O\n0.576694 0.589397 0.627166 O\n0.444189 0.408571 0.364777 O\n0.459021 0.410477 0.876090 O\n0.453883 0.900028 0.370027 O\n0.461282 0.907793 0.875283 O\n0.942879 0.413963 0.363302 O\n0.948245 0.409390 0.871794 O\n0.951223 0.905925 0.368284 O\n0.955090 0.899361 0.874606 O\n0.327703 0.289734 0.132990 O\n0.326407 0.285645 0.626786 O\n0.333565 0.778439 0.128150 O\n0.327220 0.787792 0.626561 O\n0.834844 0.286542 0.130658 O\n0.820263 0.296955 0.631569 O\n0.834745 0.778153 0.127190 O\n0.823072 0.783271 0.627409 O\n0.191071 0.205929 0.363786 O\n0.194416 0.208963 0.873157 O\n0.205995 0.718428 0.369015 O\n0.202257 0.717647 0.873282 O\n0.693568 0.217429 0.369067 O\n0.705184 0.219097 0.875217 O\n0.697753 0.715405 0.368824 O\n0.712720 0.723769 0.875810 O\n0.413524 0.081569 0.248019 O\n0.419051 0.072668 0.742810 O\n0.421311 0.564299 0.248157 O\n0.433415 0.581893 0.758786 O\n0.926026 0.070903 0.240522 O\n0.929426 0.077984 0.759820 O\n0.920151 0.569475 0.249136 O\n0.926092 0.576167 0.751472 O\n0.172623 0.415915 0.249043 O\n0.182878 0.440920 0.751131 O\n0.170154 0.929904 0.248986 O\n0.183779 0.932806 0.760295 O\n0.673279 0.416822 0.247833 O\n0.680335 0.432605 0.759137 O\n0.669935 0.922333 0.249023 O\n0.667784 0.918867 0.750848 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.044232505958648,
"density_atomic": 0.07551539573606536,
"volume": 1906.8959196518797,
"volume_molar": 7.974719196398103,
"formula_full": "Sr8 Ca24 Ti8 Mn24 O80",
"formula_reduced": "SrCa3TiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1147.33796999,
"energy_per_atom": -7.967624791597221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.34596999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.627767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.060000Z",
"spacegroup": 1
},
{
"id": "mp-649470",
"created_at": "2022-09-04T14:44:53.298861Z",
"structure_string": "K12 Nd8 N36 O108\n1.0\n13.710116 0.000000 0.000000\n0.000000 13.710116 0.000000\n0.000000 0.000000 13.710116\nK Nd N O\n12 8 36 108\ndirect\n0.875000 0.811816 0.561816 K\n0.438184 0.375000 0.688184 K\n0.375000 0.688184 0.438184 K\n0.311816 0.938184 0.125000 K\n0.561816 0.875000 0.811816 K\n0.188184 0.061816 0.625000 K\n0.061816 0.625000 0.188184 K\n0.125000 0.311816 0.938184 K\n0.688184 0.438184 0.375000 K\n0.625000 0.188184 0.061816 K\n0.811816 0.561816 0.875000 K\n0.938184 0.125000 0.311816 K\n0.050108 0.449892 0.550108 Nd\n0.550108 0.050108 0.449892 Nd\n0.449892 0.550108 0.050108 Nd\n0.300108 0.300108 0.300108 Nd\n0.949892 0.949892 0.949892 Nd\n0.800108 0.199892 0.699892 Nd\n0.199892 0.699892 0.800108 Nd\n0.699892 0.800108 0.199892 Nd\n0.098635 0.086681 0.861156 N\n0.401365 0.913319 0.361156 N\n0.901365 0.586681 0.638844 N\n0.413319 0.138844 0.598635 N\n0.486154 0.763846 0.125000 N\n0.875000 0.986154 0.736154 N\n0.111156 0.836681 0.651365 N\n0.388844 0.163319 0.151365 N\n0.651365 0.111156 0.836681 N\n0.163319 0.151365 0.388844 N\n0.611156 0.663319 0.348635 N\n0.836681 0.651365 0.111156 N\n0.736154 0.875000 0.986154 N\n0.086681 0.861156 0.098635 N\n0.375000 0.513846 0.263846 N\n0.986154 0.736154 0.875000 N\n0.263846 0.375000 0.513846 N\n0.361156 0.401365 0.913319 N\n0.913319 0.361156 0.401365 N\n0.888844 0.336681 0.848635 N\n0.236154 0.625000 0.013846 N\n0.763846 0.125000 0.486154 N\n0.598635 0.413319 0.138844 N\n0.625000 0.013846 0.236154 N\n0.513846 0.263846 0.375000 N\n0.861156 0.098635 0.086681 N\n0.013846 0.236154 0.625000 N\n0.125000 0.486154 0.763846 N\n0.138844 0.598635 0.413319 N\n0.336681 0.848635 0.888844 N\n0.638844 0.901365 0.586681 N\n0.848635 0.888844 0.336681 N\n0.663319 0.348635 0.611156 N\n0.348635 0.611156 0.663319 N\n0.151365 0.388844 0.163319 N\n0.586681 0.638844 0.901365 N\n0.502563 0.675078 0.918822 O\n0.992548 0.153101 0.656906 O\n0.197216 0.375000 0.447216 O\n0.140403 0.197823 0.310998 O\n0.408029 0.572526 0.606287 O\n0.091971 0.427474 0.106287 O\n0.846899 0.156906 0.507452 O\n0.596899 0.242548 0.406906 O\n0.947823 0.609597 0.560998 O\n0.310998 0.140403 0.197823 O\n0.060998 0.552177 0.390403 O\n0.331178 0.574922 0.747437 O\n0.177474 0.658029 0.356287 O\n0.810998 0.359597 0.802177 O\n0.052177 0.109597 0.939002 O\n0.175078 0.581178 0.497437 O\n0.802177 0.810998 0.359597 O\n0.492548 0.346899 0.343094 O\n0.843094 0.007452 0.653101 O\n0.841971 0.643713 0.677474 O\n0.052784 0.802784 0.875000 O\n0.158029 0.143713 0.822526 O\n0.302784 0.625000 0.947216 O\n0.822526 0.158029 0.143713 O\n0.689002 0.640403 0.302177 O\n0.609597 0.560998 0.947823 O\n0.560998 0.947823 0.609597 O\n0.831178 0.925078 0.252563 O\n0.802784 0.875000 0.052784 O\n0.927474 0.393713 0.908029 O\n0.507452 0.846899 0.156906 O\n0.893713 0.591971 0.072526 O\n0.497437 0.175078 0.581178 O\n0.447216 0.197216 0.375000 O\n0.572526 0.606287 0.408029 O\n0.742548 0.093094 0.403101 O\n0.106287 0.091971 0.427474 O\n0.257452 0.593094 0.096899 O\n0.918822 0.502563 0.675078 O\n0.593094 0.096899 0.257452 O\n0.697823 0.189002 0.859597 O\n0.947216 0.302784 0.625000 O\n0.346899 0.343094 0.492548 O\n0.552784 0.697216 0.125000 O\n0.925078 0.252563 0.831178 O\n0.096899 0.257452 0.593094 O\n0.906906 0.903101 0.757452 O\n0.406906 0.596899 0.242548 O\n0.322526 0.341971 0.856287 O\n0.640403 0.302177 0.689002 O\n0.752563 0.668822 0.074922 O\n0.625000 0.947216 0.302784 O\n0.242548 0.406906 0.596899 O\n0.081178 0.002563 0.824922 O\n0.153101 0.656906 0.992548 O\n0.143713 0.822526 0.158029 O\n0.856287 0.322526 0.341971 O\n0.156906 0.507452 0.846899 O\n0.591971 0.072526 0.893713 O\n0.072526 0.893713 0.591971 O\n0.658029 0.356287 0.177474 O\n0.403101 0.742548 0.093094 O\n0.668822 0.074922 0.752563 O\n0.252563 0.831178 0.925078 O\n0.197823 0.310998 0.140403 O\n0.939002 0.052177 0.109597 O\n0.302177 0.689002 0.640403 O\n0.447823 0.890403 0.439002 O\n0.074922 0.752563 0.668822 O\n0.359597 0.802177 0.810998 O\n0.824922 0.081178 0.002563 O\n0.341971 0.856287 0.322526 O\n0.606287 0.408029 0.572526 O\n0.581178 0.497437 0.175078 O\n0.390403 0.060998 0.552177 O\n0.643713 0.677474 0.841971 O\n0.125000 0.552784 0.697216 O\n0.393713 0.908029 0.927474 O\n0.425078 0.247437 0.168822 O\n0.418822 0.997437 0.324922 O\n0.656906 0.992548 0.153101 O\n0.109597 0.939002 0.052177 O\n0.908029 0.927474 0.393713 O\n0.757452 0.906906 0.903101 O\n0.574922 0.747437 0.331178 O\n0.997437 0.324922 0.418822 O\n0.324922 0.418822 0.997437 O\n0.903101 0.757452 0.906906 O\n0.677474 0.841971 0.643713 O\n0.427474 0.106287 0.091971 O\n0.007452 0.653101 0.843094 O\n0.002563 0.824922 0.081178 O\n0.675078 0.918822 0.502563 O\n0.168822 0.425078 0.247437 O\n0.343094 0.492548 0.346899 O\n0.653101 0.843094 0.007452 O\n0.247437 0.168822 0.425078 O\n0.375000 0.447216 0.197216 O\n0.189002 0.859597 0.697823 O\n0.875000 0.052784 0.802784 O\n0.552177 0.390403 0.060998 O\n0.890403 0.439002 0.447823 O\n0.439002 0.447823 0.890403 O\n0.093094 0.403101 0.742548 O\n0.697216 0.125000 0.552784 O\n0.747437 0.331178 0.574922 O\n0.356287 0.177474 0.658029 O\n0.859597 0.697823 0.189002 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Nd",
"N",
"O"
],
"chemical_system": "K-N-Nd-O",
"density": 2.484179574509619,
"density_atomic": 0.06363857701209999,
"volume": 2577.0532230602466,
"volume_molar": 9.463034911756393,
"formula_full": "K12 Nd8 N36 O108",
"formula_reduced": "K3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1126.97060767,
"energy_per_atom": -6.871771997987804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.77460767,
"band_gap": 3.3546,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.839000Z",
"spacegroup": 212
},
{
"id": "mp-649608",
"created_at": "2022-09-04T14:44:19.719374Z",
"structure_string": "K12 Pr8 N36 O108\n1.0\n13.682554 0.000000 0.000000\n0.000000 13.682554 0.000000\n0.000000 0.000000 13.682554\nK Pr N O\n12 8 36 108\ndirect\n0.811641 0.561641 0.875000 K\n0.625000 0.188359 0.061641 K\n0.438359 0.375000 0.688359 K\n0.061641 0.625000 0.188359 K\n0.125000 0.311641 0.938359 K\n0.688359 0.438359 0.375000 K\n0.188359 0.061641 0.625000 K\n0.938359 0.125000 0.311641 K\n0.375000 0.688359 0.438359 K\n0.311641 0.938359 0.125000 K\n0.875000 0.811641 0.561641 K\n0.561641 0.875000 0.811641 K\n0.049432 0.450568 0.549432 Pr\n0.200568 0.700568 0.799432 Pr\n0.700568 0.799432 0.200568 Pr\n0.799432 0.200568 0.700568 Pr\n0.950568 0.950568 0.950568 Pr\n0.299432 0.299432 0.299432 Pr\n0.450568 0.549432 0.049432 Pr\n0.549432 0.049432 0.450568 Pr\n0.486200 0.763800 0.125000 N\n0.111501 0.836612 0.648742 N\n0.875000 0.986200 0.736200 N\n0.125000 0.486200 0.763800 N\n0.351258 0.611501 0.663388 N\n0.013800 0.236200 0.625000 N\n0.388499 0.163388 0.148742 N\n0.638499 0.898742 0.586612 N\n0.601258 0.413388 0.138499 N\n0.986200 0.736200 0.875000 N\n0.611501 0.663388 0.351258 N\n0.148742 0.388499 0.163388 N\n0.513800 0.263800 0.375000 N\n0.851258 0.888499 0.336612 N\n0.763800 0.125000 0.486200 N\n0.861501 0.101258 0.086612 N\n0.375000 0.513800 0.263800 N\n0.625000 0.013800 0.236200 N\n0.836612 0.648742 0.111501 N\n0.236200 0.625000 0.013800 N\n0.413388 0.138499 0.601258 N\n0.648742 0.111501 0.836612 N\n0.888499 0.336612 0.851258 N\n0.163388 0.148742 0.388499 N\n0.101258 0.086612 0.861501 N\n0.086612 0.861501 0.101258 N\n0.263800 0.375000 0.513800 N\n0.398742 0.913388 0.361501 N\n0.898742 0.586612 0.638499 N\n0.586612 0.638499 0.898742 N\n0.663388 0.351258 0.611501 N\n0.361501 0.398742 0.913388 N\n0.736200 0.875000 0.986200 N\n0.336612 0.851258 0.888499 N\n0.138499 0.601258 0.413388 N\n0.913388 0.361501 0.398742 N\n0.002354 0.824988 0.083402 O\n0.166598 0.425012 0.247646 O\n0.375000 0.446880 0.196880 O\n0.088907 0.426798 0.106561 O\n0.946880 0.303120 0.625000 O\n0.341954 0.492708 0.346586 O\n0.497646 0.175012 0.583402 O\n0.338907 0.856561 0.323202 O\n0.073202 0.893439 0.588907 O\n0.359756 0.804671 0.810339 O\n0.153414 0.658046 0.992708 O\n0.696880 0.125000 0.553120 O\n0.803120 0.875000 0.053120 O\n0.109756 0.939661 0.054671 O\n0.752354 0.666598 0.074988 O\n0.747646 0.333402 0.574988 O\n0.323202 0.338907 0.856561 O\n0.653414 0.841954 0.007292 O\n0.695329 0.189661 0.859756 O\n0.841954 0.007292 0.653414 O\n0.926798 0.393439 0.911093 O\n0.833402 0.925012 0.252354 O\n0.492708 0.346586 0.341954 O\n0.804671 0.810339 0.359756 O\n0.916598 0.502354 0.675012 O\n0.257292 0.591954 0.096586 O\n0.189661 0.859756 0.695329 O\n0.757292 0.908046 0.903414 O\n0.195329 0.310339 0.140244 O\n0.554671 0.390244 0.060339 O\n0.310339 0.140244 0.195329 O\n0.416598 0.997646 0.324988 O\n0.074988 0.752354 0.666598 O\n0.411093 0.573202 0.606561 O\n0.838907 0.643439 0.676798 O\n0.666598 0.074988 0.752354 O\n0.091954 0.403414 0.742708 O\n0.676798 0.838907 0.643439 O\n0.574988 0.747646 0.333402 O\n0.824988 0.083402 0.002354 O\n0.175012 0.583402 0.497646 O\n0.143439 0.823202 0.161093 O\n0.303120 0.625000 0.946880 O\n0.390244 0.060339 0.554671 O\n0.507292 0.846586 0.158046 O\n0.661093 0.356561 0.176798 O\n0.742708 0.091954 0.403414 O\n0.625000 0.946880 0.303120 O\n0.689661 0.640244 0.304671 O\n0.333402 0.574988 0.747646 O\n0.893439 0.588907 0.073202 O\n0.196880 0.375000 0.446880 O\n0.908046 0.903414 0.757292 O\n0.643439 0.676798 0.838907 O\n0.426798 0.106561 0.088907 O\n0.060339 0.554671 0.390244 O\n0.553120 0.696880 0.125000 O\n0.439661 0.445329 0.890244 O\n0.007292 0.653414 0.841954 O\n0.583402 0.497646 0.175012 O\n0.992708 0.153414 0.658046 O\n0.945329 0.609756 0.560339 O\n0.346586 0.341954 0.492708 O\n0.083402 0.002354 0.824988 O\n0.096586 0.257292 0.591954 O\n0.242708 0.408046 0.596586 O\n0.939661 0.054671 0.109756 O\n0.446880 0.196880 0.375000 O\n0.846586 0.158046 0.507292 O\n0.324988 0.416598 0.997646 O\n0.502354 0.675012 0.916598 O\n0.408046 0.596586 0.242708 O\n0.560339 0.945329 0.609756 O\n0.393439 0.911093 0.926798 O\n0.856561 0.323202 0.338907 O\n0.875000 0.053120 0.803120 O\n0.596586 0.242708 0.408046 O\n0.053120 0.803120 0.875000 O\n0.140244 0.195329 0.310339 O\n0.573202 0.606561 0.411093 O\n0.445329 0.890244 0.439661 O\n0.925012 0.252354 0.833402 O\n0.158046 0.507292 0.846586 O\n0.247646 0.166598 0.425012 O\n0.890244 0.439661 0.445329 O\n0.911093 0.926798 0.393439 O\n0.054671 0.109756 0.939661 O\n0.823202 0.161093 0.143439 O\n0.425012 0.247646 0.166598 O\n0.304671 0.689661 0.640244 O\n0.859756 0.695329 0.189661 O\n0.997646 0.324988 0.416598 O\n0.356561 0.176798 0.661093 O\n0.125000 0.553120 0.696880 O\n0.161093 0.143439 0.823202 O\n0.658046 0.992708 0.153414 O\n0.675012 0.916598 0.502354 O\n0.591954 0.096586 0.257292 O\n0.606561 0.411093 0.573202 O\n0.106561 0.088907 0.426798 O\n0.403414 0.742708 0.091954 O\n0.810339 0.359756 0.804671 O\n0.903414 0.757292 0.908046 O\n0.588907 0.073202 0.893439 O\n0.252354 0.833402 0.925012 O\n0.176798 0.661093 0.356561 O\n0.640244 0.304671 0.689661 O\n0.609756 0.560339 0.945329 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Pr",
"N",
"O"
],
"chemical_system": "K-N-O-Pr",
"density": 2.481930014433085,
"density_atomic": 0.06402393096395774,
"volume": 2561.542184785932,
"volume_molar": 9.406077804548055,
"formula_full": "K12 Pr8 N36 O108",
"formula_reduced": "K3Pr2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1127.06435389,
"energy_per_atom": -6.872343621280487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.86835389,
"band_gap": 3.33,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.334000Z",
"spacegroup": 212
},
{
"id": "mp-13500",
"created_at": "2022-09-04T14:46:56.365572Z",
"structure_string": "Sm24 Si16 B8 O80\n1.0\n7.079356 0.000000 0.000000\n0.000000 9.788578 0.000000\n0.000000 0.000000 23.109672\nSm Si B O\n24 16 8 80\ndirect\n0.136029 0.989737 0.928233 Sm\n0.363971 0.989737 0.428233 Sm\n0.636029 0.510263 0.928233 Sm\n0.136029 0.489737 0.571767 Sm\n0.863971 0.010263 0.071767 Sm\n0.636029 0.010263 0.571767 Sm\n0.363971 0.489737 0.071767 Sm\n0.863971 0.510263 0.428233 Sm\n0.092518 0.767819 0.182477 Sm\n0.592518 0.232181 0.317523 Sm\n0.407482 0.267819 0.817523 Sm\n0.907482 0.732181 0.682477 Sm\n0.907482 0.232181 0.817523 Sm\n0.407482 0.767819 0.682477 Sm\n0.592518 0.732181 0.182477 Sm\n0.092518 0.267819 0.317523 Sm\n0.818304 0.366185 0.164176 Sm\n0.318304 0.633815 0.335824 Sm\n0.681696 0.866185 0.835824 Sm\n0.181696 0.133815 0.664176 Sm\n0.181696 0.633815 0.835824 Sm\n0.681696 0.366185 0.664176 Sm\n0.318304 0.133815 0.164176 Sm\n0.818304 0.866185 0.335824 Sm\n0.812266 0.061600 0.220674 Si\n0.312266 0.938400 0.279326 Si\n0.687734 0.561600 0.779326 Si\n0.187734 0.438400 0.720674 Si\n0.187734 0.938400 0.779326 Si\n0.687734 0.061600 0.720674 Si\n0.312266 0.438400 0.220674 Si\n0.812266 0.561600 0.279326 Si\n0.856457 0.622990 0.078753 Si\n0.356457 0.377010 0.421247 Si\n0.643543 0.122990 0.921247 Si\n0.143543 0.877010 0.578753 Si\n0.143543 0.377010 0.921247 Si\n0.643543 0.622990 0.578753 Si\n0.356457 0.877010 0.078753 Si\n0.856457 0.122990 0.421247 Si\n0.664798 0.758233 0.471843 B\n0.664798 0.258233 0.028157 B\n0.164798 0.741767 0.471843 B\n0.835202 0.758233 0.971843 B\n0.335202 0.241767 0.528157 B\n0.335202 0.741767 0.971843 B\n0.835202 0.258233 0.528157 B\n0.164798 0.241767 0.028157 B\n0.793890 0.893875 0.221744 O\n0.248565 0.759305 0.418925 O\n0.751435 0.740695 0.918925 O\n0.251435 0.259305 0.581075 O\n0.251435 0.759305 0.918925 O\n0.751435 0.240695 0.581075 O\n0.248565 0.259305 0.081075 O\n0.748565 0.740695 0.418925 O\n0.963548 0.109173 0.171459 O\n0.463548 0.890827 0.328541 O\n0.536452 0.609173 0.828541 O\n0.036452 0.390827 0.671459 O\n0.036452 0.890827 0.828541 O\n0.536452 0.109173 0.671459 O\n0.463548 0.390827 0.171459 O\n0.963548 0.609173 0.328541 O\n0.622987 0.156409 0.210849 O\n0.122987 0.843591 0.289151 O\n0.877013 0.656409 0.789151 O\n0.377013 0.343591 0.710849 O\n0.377013 0.843591 0.789151 O\n0.877013 0.156409 0.710849 O\n0.122987 0.343591 0.210849 O\n0.584324 0.374961 0.008979 O\n0.671206 0.548088 0.107389 O\n0.171206 0.451912 0.392611 O\n0.828794 0.048088 0.892611 O\n0.328794 0.951912 0.607389 O\n0.328794 0.451912 0.892611 O\n0.828794 0.548088 0.607389 O\n0.171206 0.951912 0.107389 O\n0.671206 0.048088 0.392611 O\n0.039110 0.535017 0.099840 O\n0.039110 0.035017 0.400160 O\n0.539110 0.964983 0.099840 O\n0.460890 0.535017 0.599840 O\n0.960890 0.464983 0.900160 O\n0.960890 0.964983 0.599840 O\n0.460890 0.035017 0.900160 O\n0.539110 0.464983 0.400160 O\n0.867136 0.598325 0.211420 O\n0.367136 0.401675 0.288580 O\n0.632864 0.098325 0.788580 O\n0.132864 0.901675 0.711420 O\n0.132864 0.401675 0.788580 O\n0.632864 0.598325 0.711420 O\n0.367136 0.901675 0.211420 O\n0.867136 0.098325 0.288580 O\n0.853382 0.774934 0.110379 O\n0.353382 0.225066 0.389621 O\n0.646618 0.274934 0.889621 O\n0.146618 0.725066 0.610379 O\n0.146618 0.225066 0.889621 O\n0.646618 0.774934 0.610379 O\n0.353382 0.725066 0.110379 O\n0.853382 0.274934 0.389621 O\n0.748565 0.240695 0.081075 O\n0.293890 0.106125 0.278256 O\n0.706110 0.393875 0.778256 O\n0.206110 0.606125 0.721744 O\n0.206110 0.106125 0.778256 O\n0.706110 0.893875 0.721744 O\n0.293890 0.606125 0.221744 O\n0.793890 0.393875 0.278256 O\n0.167167 0.861463 0.507441 O\n0.667167 0.138537 0.992559 O\n0.332833 0.361463 0.492559 O\n0.832833 0.638537 0.007441 O\n0.832833 0.138537 0.492559 O\n0.332833 0.861463 0.007441 O\n0.667167 0.638537 0.507441 O\n0.167167 0.361463 0.992559 O\n0.584324 0.874961 0.491021 O\n0.084324 0.125039 0.008979 O\n0.915676 0.374961 0.508979 O\n0.415676 0.625039 0.991021 O\n0.415676 0.125039 0.508979 O\n0.915676 0.874961 0.991021 O\n0.084324 0.625039 0.491021 O\n0.622987 0.656409 0.289151 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Sm",
"Si",
"B",
"O"
],
"chemical_system": "B-O-Si-Sm",
"density": 5.6246759671893365,
"density_atomic": 0.07992871483301431,
"volume": 1601.4269748664844,
"volume_molar": 7.534389577739806,
"formula_full": "Sm24 Si16 B8 O80",
"formula_reduced": "Sm3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1107.87379759,
"energy_per_atom": -8.655264043671876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.91379759,
"band_gap": 4.8153,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.992000Z",
"spacegroup": 61
},
{
"id": "mp-1212339",
"created_at": "2022-09-04T14:48:10.067768Z",
"structure_string": "Mn4 H48 C16 N72 O16\n1.0\n7.534295 0.000000 0.000000\n0.000000 14.815958 0.000000\n0.000000 0.000000 15.116364\nMn H C N O\n4 48 16 72 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.161064 0.671972 0.749175 H\n0.838936 0.328028 0.250825 H\n0.338936 0.171972 0.250825 H\n0.838936 0.828028 0.249175 H\n0.661064 0.828028 0.749175 H\n0.161064 0.171972 0.750825 H\n0.661064 0.328028 0.750825 H\n0.338936 0.671972 0.249175 H\n0.067783 0.823069 0.666046 H\n0.932217 0.176931 0.333954 H\n0.432217 0.323069 0.333954 H\n0.932217 0.676931 0.166046 H\n0.567783 0.676931 0.666046 H\n0.067783 0.323069 0.833954 H\n0.567783 0.176931 0.833954 H\n0.432217 0.823069 0.166046 H\n0.231063 0.769722 0.864924 H\n0.768937 0.230278 0.135076 H\n0.268937 0.269722 0.135076 H\n0.768937 0.730278 0.364924 H\n0.731063 0.730278 0.864924 H\n0.231063 0.269722 0.635076 H\n0.731063 0.230278 0.635076 H\n0.268937 0.769722 0.364924 H\n0.383627 0.697841 0.845460 H\n0.616373 0.302159 0.154540 H\n0.116373 0.197841 0.154540 H\n0.616373 0.802159 0.345460 H\n0.883627 0.802159 0.845460 H\n0.383627 0.197841 0.654540 H\n0.883627 0.302159 0.654540 H\n0.116373 0.697841 0.345460 H\n0.143250 0.574686 0.987657 H\n0.856750 0.425314 0.012343 H\n0.356750 0.074686 0.012343 H\n0.856750 0.925314 0.487657 H\n0.643250 0.925314 0.987657 H\n0.143250 0.074686 0.512343 H\n0.643250 0.425314 0.512343 H\n0.356750 0.574686 0.487657 H\n0.179695 0.522534 0.897351 H\n0.820305 0.477466 0.102649 H\n0.320305 0.022534 0.102649 H\n0.820305 0.977466 0.397351 H\n0.679695 0.977466 0.897351 H\n0.179695 0.022534 0.602649 H\n0.679695 0.477466 0.602649 H\n0.320305 0.522534 0.397351 H\n0.099710 0.541887 0.705968 C\n0.900290 0.458113 0.294032 C\n0.400290 0.041887 0.294032 C\n0.900290 0.958113 0.205968 C\n0.599710 0.958113 0.705968 C\n0.099710 0.041887 0.794032 C\n0.599710 0.458113 0.794032 C\n0.400290 0.541887 0.205968 C\n0.043811 0.679755 0.625221 C\n0.956189 0.320245 0.374779 C\n0.456189 0.179755 0.374779 C\n0.956189 0.820245 0.125221 C\n0.543811 0.820245 0.625221 C\n0.043811 0.179755 0.874779 C\n0.543811 0.320245 0.874779 C\n0.456189 0.679755 0.125221 C\n0.481404 0.854273 0.548838 N\n0.518596 0.145727 0.451162 N\n0.018596 0.354273 0.451162 N\n0.518596 0.645727 0.048838 N\n0.981404 0.645727 0.548838 N\n0.481404 0.354273 0.951162 N\n0.981404 0.145727 0.951162 N\n0.018596 0.854273 0.048838 N\n0.068485 0.782041 0.998937 N\n0.931515 0.217959 0.001063 N\n0.431515 0.282041 0.001063 N\n0.931515 0.717959 0.498937 N\n0.568485 0.717959 0.998937 N\n0.068485 0.282041 0.501063 N\n0.568485 0.217959 0.501063 N\n0.431515 0.782041 0.498937 N\n0.067748 0.900483 0.818470 N\n0.932252 0.099517 0.181530 N\n0.432252 0.400483 0.181530 N\n0.932252 0.599517 0.318470 N\n0.567748 0.599517 0.818470 N\n0.067748 0.400483 0.681530 N\n0.567748 0.099517 0.681530 N\n0.432252 0.900483 0.318470 N\n0.033028 0.770677 0.620214 N\n0.966972 0.229323 0.379786 N\n0.466972 0.270677 0.379786 N\n0.966972 0.729323 0.120214 N\n0.533028 0.729323 0.620214 N\n0.033028 0.270677 0.879786 N\n0.533028 0.229323 0.879786 N\n0.466972 0.770677 0.120214 N\n0.067859 0.981614 0.858790 N\n0.932141 0.018386 0.141210 N\n0.432141 0.481614 0.141210 N\n0.932141 0.518386 0.358790 N\n0.567859 0.518386 0.858790 N\n0.067859 0.481614 0.641210 N\n0.567859 0.018386 0.641210 N\n0.432141 0.981614 0.358790 N\n0.101102 0.912170 0.734293 N\n0.898898 0.087830 0.265707 N\n0.398898 0.412170 0.265707 N\n0.898898 0.587830 0.234293 N\n0.601102 0.587830 0.734293 N\n0.101102 0.412170 0.765707 N\n0.601102 0.087830 0.765707 N\n0.398898 0.912170 0.234293 N\n0.461981 0.707411 0.540738 N\n0.538019 0.292589 0.459262 N\n0.038019 0.207411 0.459262 N\n0.538019 0.792589 0.040738 N\n0.961981 0.792589 0.540738 N\n0.461981 0.207411 0.959262 N\n0.961981 0.292589 0.959262 N\n0.038019 0.707411 0.040738 N\n0.122156 0.500352 0.784305 N\n0.877844 0.499648 0.215695 N\n0.377844 0.000352 0.215695 N\n0.877844 0.999648 0.284305 N\n0.622156 0.999648 0.784305 N\n0.122156 0.000352 0.715695 N\n0.622156 0.499648 0.715695 N\n0.377844 0.500352 0.284305 N\n0.106143 0.634378 0.696705 N\n0.893857 0.365622 0.303295 N\n0.393857 0.134378 0.303295 N\n0.893857 0.865622 0.196705 N\n0.606143 0.865622 0.696705 N\n0.106143 0.134378 0.803295 N\n0.606143 0.365622 0.803295 N\n0.393857 0.634378 0.196705 N\n0.215761 0.527036 0.961020 O\n0.784239 0.472964 0.038980 O\n0.284239 0.027036 0.038980 O\n0.784239 0.972964 0.461020 O\n0.715761 0.972964 0.961020 O\n0.215761 0.027036 0.538980 O\n0.715761 0.472964 0.538980 O\n0.284239 0.527036 0.461020 O\n0.287174 0.733214 0.818717 O\n0.712826 0.266786 0.181283 O\n0.212826 0.233214 0.181283 O\n0.712826 0.766786 0.318717 O\n0.787174 0.766786 0.818717 O\n0.287174 0.233214 0.681283 O\n0.787174 0.266786 0.681283 O\n0.212826 0.733214 0.318717 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.6973149056958519,
"density_atomic": 0.09244957059847107,
"volume": 1687.4064313131587,
"volume_molar": 6.513973749164816,
"formula_full": "Mn4 H48 C16 N72 O16",
"formula_reduced": "MnH12C4(N9O2)2",
"formula_anonymous": "AB4C4D12E18",
"energy": -1097.54798736,
"energy_per_atom": -7.035564021538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.89198736,
"band_gap": 3.4449,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.1451564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.096000Z",
"spacegroup": 61
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
"energy_per_atom": -7.6829670459868415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.97899099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 0.263951 0.802956 H\n0.460994 0.167230 0.697044 H\n0.039006 0.236049 0.206236 H\n0.529813 0.793764 0.832770 H\n0.970187 0.302956 0.763951 H\n0.960994 0.197044 0.667230 H\n0.539006 0.706236 0.736049 H\n0.332770 0.293764 0.029813 H\n0.263951 0.802956 0.470187 H\n0.167230 0.697044 0.460994 H\n0.236049 0.206236 0.039006 H\n0.793764 0.832770 0.529813 H\n0.302956 0.763951 0.970187 H\n0.197044 0.667230 0.960994 H\n0.706236 0.736049 0.539006 H\n0.500728 0.316369 0.499768 N\n0.683399 0.183631 0.184360 N\n0.816601 0.500960 0.000232 N\n0.999272 0.999040 0.315640 N\n0.999768 0.816369 0.000728 N\n0.684360 0.683631 0.183399 N\n0.500232 0.000960 0.316601 N\n0.815640 0.499040 0.499272 N\n0.316369 0.499768 0.500728 N\n0.183631 0.184360 0.683399 N\n0.500960 0.000232 0.816601 N\n0.999040 0.315640 0.999272 N\n0.816369 0.000728 0.999768 N\n0.683631 0.183399 0.684360 N\n0.000960 0.316601 0.500232 N\n0.499040 0.499272 0.815640 N\n0.499768 0.500728 0.316369 N\n0.184360 0.683399 0.183631 N\n0.000232 0.816601 0.500960 N\n0.315640 0.999272 0.999040 N\n0.000728 0.999768 0.816369 N\n0.183399 0.684360 0.683631 N\n0.316601 0.500232 0.000960 N\n0.499272 0.815640 0.499040 N\n0.335064 -0.000000 0.500000 N\n-0.000000 0.500000 0.335064 N\n0.500000 0.335064 -0.000000 N\n0.164936 0.164936 0.164936 N\n0.000000 0.500000 0.835064 N\n0.835064 0.000000 0.500000 N\n0.500000 0.835064 0.000000 N\n0.664936 0.664936 0.664936 N\n0.411390 0.271374 0.411708 O\n0.640335 0.228626 0.140016 O\n0.859665 0.499682 0.088292 O\n0.088610 0.000318 0.359984 O\n0.911708 0.771374 0.911390 O\n0.640016 0.728626 0.140335 O\n0.588292 0.999682 0.359665 O\n0.859984 0.500318 0.588610 O\n0.271374 0.411708 0.411390 O\n0.228626 0.140016 0.640335 O\n0.499682 0.088292 0.859665 O\n0.000318 0.359984 0.088610 O\n0.771374 0.911390 0.911708 O\n0.728626 0.140335 0.640016 O\n0.999682 0.359665 0.588292 O\n0.500318 0.588610 0.859984 O\n0.411708 0.411390 0.271374 O\n0.140016 0.640335 0.228626 O\n0.088292 0.859665 0.499682 O\n0.359984 0.088610 0.000318 O\n0.911390 0.911708 0.771374 O\n0.140335 0.640016 0.728626 O\n0.359665 0.588292 0.999682 O\n0.588610 0.859984 0.500318 O\n0.156177 0.753130 0.161910 O\n0.908779 0.746870 0.403047 O\n0.591221 0.494268 0.338090 O\n0.343823 0.005732 0.096953 O\n0.661910 0.253130 0.656177 O\n0.903047 0.246870 0.408779 O\n0.838090 0.994268 0.091221 O\n0.596953 0.505732 0.843823 O\n0.753130 0.161910 0.156177 O\n0.746870 0.403047 0.908779 O\n0.494268 0.338090 0.591221 O\n0.005732 0.096953 0.343823 O\n0.253130 0.656177 0.661910 O\n0.246870 0.408779 0.903047 O\n0.994268 0.091221 0.838090 O\n0.505732 0.843823 0.596953 O\n0.161910 0.156177 0.753130 O\n0.403047 0.908779 0.746870 O\n0.338090 0.591221 0.494268 O\n0.096953 0.343823 0.005732 O\n0.656177 0.661910 0.253130 O\n0.408779 0.903047 0.246870 O\n0.091221 0.838090 0.994268 O\n0.843823 0.596953 0.505732 O\n0.495727 0.088169 0.337785 O\n0.749616 0.411831 0.407558 O\n0.750384 0.657942 0.162215 O\n0.004273 0.842058 0.092442 O\n0.837785 0.588169 0.995727 O\n0.907558 0.911831 0.249616 O\n0.662215 0.157942 0.250384 O\n0.592442 0.342058 0.504273 O\n0.088169 0.337785 0.495727 O\n0.411831 0.407558 0.749616 O\n0.657942 0.162215 0.750384 O\n0.842058 0.092442 0.004273 O\n0.588169 0.995727 0.837785 O\n0.911831 0.249616 0.907558 O\n0.157942 0.250384 0.662215 O\n0.342058 0.504273 0.592442 O\n0.337785 0.495727 0.088169 O\n0.407558 0.749616 0.411831 O\n0.162215 0.750384 0.657942 O\n0.092442 0.004273 0.842058 O\n0.995727 0.837785 0.588169 O\n0.249616 0.907558 0.911831 O\n0.250384 0.662215 0.157942 O\n0.504273 0.592442 0.342058 O\n0.352154 0.075582 0.473785 O\n0.898203 0.424418 0.276571 O\n0.601797 0.378369 0.026215 O\n0.147846 0.121631 0.223429 O\n0.973785 0.575582 0.852154 O\n0.776571 0.924418 0.398203 O\n0.526215 0.878369 0.101797 O\n0.723429 0.621631 0.647846 O\n0.075582 0.473785 0.352154 O\n0.424418 0.276571 0.898203 O\n0.378369 0.026215 0.601797 O\n0.121631 0.223429 0.147846 O\n0.575582 0.852154 0.973785 O\n0.924418 0.398203 0.776571 O\n0.878369 0.101797 0.526215 O\n0.621631 0.647846 0.723429 O\n0.473785 0.352154 0.075582 O\n0.276571 0.898203 0.424418 O\n0.026215 0.601797 0.378369 O\n0.223429 0.147846 0.121631 O\n0.852154 0.973785 0.575582 O\n0.398203 0.776571 0.924418 O\n0.101797 0.526215 0.878369 O\n0.647846 0.723429 0.621631 O\n0.248944 0.750000 0.498944 O\n0.251056 0.250000 0.001056 O\n0.998944 0.250000 0.748944 O\n0.501056 0.750000 0.751056 O\n0.750000 0.498944 0.248944 O\n0.250000 0.001056 0.251056 O\n0.250000 0.748944 0.998944 O\n0.750000 0.751056 0.501056 O\n0.498944 0.248944 0.750000 O\n0.001056 0.251056 0.250000 O\n0.748944 0.998944 0.250000 O\n0.751056 0.501056 0.750000 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"N",
"O"
],
"chemical_system": "H-In-K-N-O",
"density": 2.2791537695559443,
"density_atomic": 0.07438063926086215,
"volume": 2446.873296715068,
"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
"energy_per_atom": -6.199606186923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.13232602,
"band_gap": 0.0535999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.8099508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
},
{
"id": "mp-651434",
"created_at": "2022-09-04T14:44:22.079801Z",
"structure_string": "K16 Mn16 Mo24 O96\n1.0\n10.894561 0.000000 0.000000\n0.000000 12.481288 0.000000\n0.000000 0.000000 18.351980\nK Mn Mo O\n16 16 24 96\ndirect\n0.250000 0.500000 0.943955 K\n0.000000 0.496580 0.750000 K\n0.274564 0.151201 0.462060 K\n0.274564 0.848799 0.962060 K\n0.774564 0.151201 0.537940 K\n0.225436 0.151201 0.962060 K\n0.750000 0.500000 0.556045 K\n0.250000 0.500000 0.443955 K\n0.000000 0.503420 0.250000 K\n0.500000 0.496580 0.250000 K\n0.725436 0.151201 0.037940 K\n0.500000 0.503420 0.750000 K\n0.225436 0.848799 0.462060 K\n0.750000 0.500000 0.056045 K\n0.725436 0.848799 0.537940 K\n0.774564 0.848799 0.037940 K\n0.000000 0.833096 0.250000 Mn\n0.500000 0.833096 0.750000 Mn\n0.750000 0.000000 0.714249 Mn\n0.084481 0.324312 0.097040 Mn\n0.000000 0.166904 0.750000 Mn\n0.250000 0.000000 0.785751 Mn\n0.415519 0.675688 0.097040 Mn\n0.500000 0.166904 0.250000 Mn\n0.084481 0.675688 0.597040 Mn\n0.584481 0.675688 0.402960 Mn\n0.584481 0.324312 0.902960 Mn\n0.750000 0.000000 0.214249 Mn\n0.250000 0.000000 0.285751 Mn\n0.415519 0.324312 0.597040 Mn\n0.915519 0.324312 0.402960 Mn\n0.915519 0.675688 0.902960 Mn\n0.219783 0.699567 0.795227 Mo\n0.424053 0.356515 0.087113 Mo\n0.780217 0.699567 0.704773 Mo\n0.547096 0.022796 0.884086 Mo\n0.280217 0.300433 0.795227 Mo\n0.547096 0.977204 0.384086 Mo\n0.075947 0.356515 0.587113 Mo\n0.924053 0.356515 0.912887 Mo\n0.075947 0.643485 0.087113 Mo\n0.424053 0.643485 0.587113 Mo\n0.952904 0.022796 0.384086 Mo\n0.047096 0.022796 0.115914 Mo\n0.575947 0.356515 0.412887 Mo\n0.047096 0.977204 0.615914 Mo\n0.575947 0.643485 0.912887 Mo\n0.219783 0.300433 0.295227 Mo\n0.719783 0.699567 0.204773 Mo\n0.280217 0.699567 0.295227 Mo\n0.924053 0.643485 0.412887 Mo\n0.952904 0.977204 0.884086 Mo\n0.452904 0.977204 0.115914 Mo\n0.452904 0.022796 0.615914 Mo\n0.719783 0.300433 0.704773 Mo\n0.780217 0.300433 0.204773 Mo\n0.059250 0.501244 0.101525 O\n0.772709 0.662744 0.450237 O\n0.803391 0.172554 0.702319 O\n0.392250 0.025630 0.203071 O\n0.036255 0.682945 0.479420 O\n0.392729 0.847306 0.094642 O\n0.618023 0.975003 0.126154 O\n0.938771 0.716355 0.328377 O\n0.463745 0.317055 0.479420 O\n0.675881 0.402416 0.180455 O\n0.606710 0.301484 0.633161 O\n0.803391 0.827446 0.202319 O\n0.892729 0.152694 0.405358 O\n0.824119 0.402416 0.680455 O\n0.648770 0.669143 0.290730 O\n0.559250 0.498756 0.398475 O\n0.088865 0.068784 0.546820 O\n0.536255 0.317055 0.020580 O\n0.963745 0.317055 0.520580 O\n0.561229 0.716355 0.828377 O\n0.411135 0.931216 0.546820 O\n0.324119 0.597584 0.819545 O\n0.393290 0.301484 0.866839 O\n0.588865 0.068784 0.453180 O\n0.963745 0.682945 0.020580 O\n0.036255 0.317055 0.979420 O\n0.851230 0.669143 0.790730 O\n0.911135 0.068784 0.953180 O\n0.607271 0.152694 0.905358 O\n0.175881 0.597584 0.319545 O\n0.227291 0.337256 0.549763 O\n0.648770 0.330857 0.790730 O\n0.324119 0.402416 0.319545 O\n0.881977 0.024997 0.126154 O\n0.196609 0.827446 0.297681 O\n0.381977 0.975003 0.373846 O\n0.175881 0.402416 0.819545 O\n0.196609 0.172554 0.797681 O\n0.061229 0.716355 0.171623 O\n0.893290 0.301484 0.133161 O\n0.107750 0.974370 0.203071 O\n0.727291 0.337256 0.450237 O\n0.536255 0.682945 0.520580 O\n0.106710 0.301484 0.366839 O\n0.881977 0.975003 0.626154 O\n0.893290 0.698516 0.633161 O\n0.061229 0.283645 0.671623 O\n0.351230 0.330857 0.709270 O\n0.107271 0.152694 0.094642 O\n0.911135 0.931216 0.453180 O\n0.940750 0.501244 0.398475 O\n0.607271 0.847306 0.405358 O\n0.588865 0.931216 0.953180 O\n0.148770 0.330857 0.209270 O\n0.727291 0.662744 0.950237 O\n0.393290 0.698516 0.366839 O\n0.411135 0.068784 0.046820 O\n0.772709 0.337256 0.950237 O\n0.938771 0.283645 0.828377 O\n0.303391 0.827446 0.797681 O\n0.107271 0.847306 0.594642 O\n0.892250 0.025630 0.796929 O\n0.303391 0.172554 0.297681 O\n0.118023 0.024997 0.373846 O\n0.148770 0.669143 0.709270 O\n0.438771 0.283645 0.171623 O\n0.463745 0.682945 0.979420 O\n0.272709 0.337256 0.049763 O\n0.607750 0.974370 0.796929 O\n0.088865 0.931216 0.046820 O\n0.392250 0.974370 0.703071 O\n0.440750 0.498756 0.101525 O\n0.440750 0.501244 0.601525 O\n0.559250 0.501244 0.898475 O\n0.606710 0.698516 0.133161 O\n0.392729 0.152694 0.594642 O\n0.607750 0.025630 0.296929 O\n0.696609 0.827446 0.702319 O\n0.940750 0.498756 0.898475 O\n0.118023 0.975003 0.873846 O\n0.106710 0.698516 0.866839 O\n0.272709 0.662744 0.549763 O\n0.851230 0.330857 0.290730 O\n0.696609 0.172554 0.202319 O\n0.059250 0.498756 0.601525 O\n0.824119 0.597584 0.180455 O\n0.107750 0.025630 0.703071 O\n0.381977 0.024997 0.873846 O\n0.892729 0.847306 0.905358 O\n0.227291 0.662744 0.049763 O\n0.351230 0.669143 0.209270 O\n0.675881 0.597584 0.680455 O\n0.438771 0.716355 0.671623 O\n0.561229 0.283645 0.328377 O\n0.618023 0.024997 0.626154 O\n0.892250 0.974370 0.296929 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Mn-Mo-O",
"density": 3.555404569490222,
"density_atomic": 0.06091040979026426,
"volume": 2495.4683530022025,
"volume_molar": 9.886882686779364,
"formula_full": "K16 Mn16 Mo24 O96",
"formula_reduced": "K2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1224.0378715000002,
"energy_per_atom": -8.052880733552632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.5498715,
"band_gap": 3.0261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0004988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 54
},
{
"id": "mp-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
"formula_anonymous": "ABC7D7E21",
"energy": -1159.28962504,
"energy_per_atom": -7.833038007027026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.87762504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.9231317,
"band_gap": 4.809,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0176265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"id": "mp-1229319",
"created_at": "2022-09-04T14:46:02.028913Z",
"structure_string": "Co40 As24 O114\n1.0\n-6.358895 11.105428 -4.983793\n-12.860724 0.000000 5.164643\n6.358895 11.105428 4.983793\nCo As O\n40 24 114\ndirect\n0.205203 0.794096 0.794660 Co\n0.893843 0.106992 0.105603 Co\n0.705340 0.294096 0.294797 Co\n0.394397 0.606992 0.606157 Co\n0.479948 0.087806 0.447586 Co\n0.150773 0.413960 0.770877 Co\n0.817423 0.753422 0.105253 Co\n0.248979 0.096565 0.179599 Co\n0.914692 0.434988 0.516700 Co\n0.585148 0.766706 0.846932 Co\n0.231110 0.848658 0.413813 Co\n0.903697 0.178548 0.750821 Co\n0.566246 0.514063 0.083516 Co\n0.387969 0.178601 0.253623 Co\n0.057959 0.509134 0.585348 Co\n0.722649 0.845632 0.919932 Co\n0.418648 0.932887 0.501604 Co\n0.081905 0.266737 0.838802 Co\n0.751819 0.601740 0.169652 Co\n0.156619 0.919360 0.272982 Co\n0.823375 0.250048 0.611998 Co\n0.489036 0.586347 0.944770 Co\n0.330348 0.101740 0.748181 Co\n0.998396 0.432887 0.081352 Co\n0.661198 0.766737 0.418095 Co\n0.555230 0.086347 0.010964 Co\n0.227018 0.419360 0.343381 Co\n0.888002 0.750048 0.676625 Co\n0.580068 0.345632 0.777351 Co\n0.246377 0.678601 0.112031 Co\n0.914652 0.009134 0.442041 Co\n0.416484 0.014063 0.933754 Co\n0.086187 0.348658 0.268890 Co\n0.749179 0.678548 0.596303 Co\n0.394747 0.253422 0.682577 Co\n0.052414 0.587806 0.020052 Co\n0.729123 0.913960 0.349227 Co\n0.653068 0.266706 0.914852 Co\n0.320401 0.596565 0.251021 Co\n0.983300 0.934988 0.585308 Co\n0.564409 0.769647 0.103569 As\n0.227842 0.104446 0.437648 As\n0.895732 0.435824 0.772319 As\n0.727681 0.935824 0.604268 As\n0.396431 0.269647 0.935591 As\n0.062352 0.604446 0.272158 As\n0.974140 0.877324 0.174331 As\n0.646358 0.204515 0.499123 As\n0.305896 0.545921 0.840422 As\n0.797985 0.495242 0.349037 As\n0.455909 0.835677 0.691053 As\n0.126851 0.173091 0.022907 As\n0.162190 0.691304 0.544390 As\n0.824752 0.023776 0.875396 As\n0.502657 0.351540 0.205949 As\n0.477093 0.673091 0.373149 As\n0.150963 0.995242 0.702015 As\n0.808947 0.335677 0.044091 As\n0.659578 0.045921 0.194104 As\n0.325669 0.377324 0.525860 As\n0.000877 0.704515 0.853642 As\n0.294051 0.851540 0.997343 As\n0.955610 0.191304 0.337810 As\n0.624604 0.523776 0.675248 As\n0.551585 0.920435 0.403069 O\n0.232280 0.265798 0.728305 O\n0.899714 0.596709 0.060500 O\n0.418353 0.074848 0.116094 O\n0.085291 0.408643 0.449604 O\n0.751590 0.741362 0.780296 O\n0.258994 0.784005 0.246370 O\n0.926195 0.114778 0.582004 O\n0.592029 0.447877 0.912269 O\n0.771695 0.765798 0.267720 O\n0.439500 0.096709 0.600286 O\n0.096931 0.420435 0.948415 O\n0.917996 0.614778 0.573805 O\n0.587731 0.947877 0.907971 O\n0.253630 0.284005 0.241006 O\n0.050396 0.908643 0.414709 O\n0.719704 0.241362 0.748410 O\n0.383906 0.574848 0.081647 O\n0.633179 0.084579 0.428466 O\n0.298253 0.427575 0.763333 O\n0.964392 0.759084 0.098166 O\n0.575590 0.761528 0.700316 O\n0.244456 0.099524 0.034985 O\n0.915261 0.426645 0.365605 O\n0.899725 0.034963 0.756048 O\n0.570917 0.365887 0.085507 O\n0.237160 0.701424 0.424177 O\n0.831106 0.890239 0.825464 O\n0.503486 0.220093 0.158800 O\n0.171272 0.556915 0.495584 O\n0.503632 0.828853 0.556444 O\n0.176260 0.167655 0.889197 O\n0.849806 0.497848 0.217032 O\n0.777652 0.155343 0.499611 O\n0.439466 0.496727 0.834790 O\n0.108278 0.825613 0.167743 O\n0.610803 0.667655 0.323740 O\n0.282968 0.997848 0.650194 O\n0.943556 0.328853 0.996368 O\n0.665210 0.996727 0.060534 O\n0.332257 0.325613 0.391722 O\n0.000389 0.655343 0.722348 O\n0.341200 0.720093 0.996514 O\n0.004416 0.056915 0.328728 O\n0.674536 0.390239 0.668894 O\n0.414493 0.865887 0.929083 O\n0.075823 0.201424 0.262840 O\n0.743952 0.534963 0.600275 O\n0.736667 0.927575 0.201747 O\n0.401834 0.259084 0.535608 O\n0.071534 0.584579 0.866821 O\n0.465015 0.599524 0.255544 O\n0.134395 0.926645 0.584739 O\n0.799684 0.261528 0.924410 O\n0.958304 0.967175 0.114893 O\n0.628457 0.299008 0.442922 O\n0.292034 0.637489 0.776139 O\n0.701442 0.439877 0.367309 O\n0.362954 0.772148 0.706477 O\n0.030576 0.118736 0.045353 O\n0.224985 0.705358 0.637844 O\n0.879964 0.040387 0.970091 O\n0.558816 0.370506 0.301279 O\n0.454647 0.618736 0.469424 O\n0.132691 0.939877 0.798558 O\n0.793523 0.272148 0.137046 O\n0.723861 0.137489 0.207966 O\n0.385107 0.467175 0.541696 O\n0.057078 0.799008 0.871543 O\n0.198721 0.870506 0.941184 O\n0.862156 0.205358 0.275015 O\n0.529909 0.540387 0.620036 O\n0.686497 0.719518 0.121697 O\n0.349370 0.054460 0.456941 O\n0.014119 0.388949 0.796796 O\n0.614791 0.791595 0.982918 O\n0.274020 0.129421 0.318777 O\n0.941279 0.462330 0.654521 O\n0.540937 0.651530 0.055629 O\n0.204004 0.987259 0.387879 O\n0.875489 0.316015 0.722976 O\n0.703204 0.888949 0.485881 O\n0.378303 0.219518 0.813503 O\n0.043059 0.554460 0.150630 O\n0.777024 0.816015 0.624511 O\n0.444371 0.151530 0.959063 O\n0.112121 0.487259 0.295996 O\n0.845479 0.962330 0.558721 O\n0.517082 0.291595 0.885209 O\n0.181223 0.629421 0.225980 O\n0.950982 0.711682 0.380845 O\n0.617090 0.042430 0.714032 O\n0.288409 0.379023 0.045149 O\n0.454851 0.879023 0.211591 O\n0.119155 0.211682 0.549018 O\n0.785968 0.542430 0.882910 O\n0.878445 0.927749 0.315644 O\n0.546697 0.263334 0.640654 O\n0.205983 0.600852 0.980248 O\n0.738270 0.633909 0.446712 O\n0.399013 0.973741 0.786246 O\n0.074641 0.312386 0.118255 O\n0.021939 0.785459 0.600696 O\n0.684423 0.118349 0.927600 O\n0.362124 0.448513 0.264692 O\n0.381745 0.812386 0.425359 O\n0.053288 0.133909 0.761730 O\n0.713754 0.473741 0.100987 O\n0.519752 0.100852 0.294017 O\n0.184356 0.427749 0.621555 O\n0.859346 0.763334 0.953303 O\n0.235308 0.948513 0.137876 O\n0.899304 0.285459 0.478061 O\n0.572400 0.618349 0.815577 O\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 4.611603639669085,
"density_atomic": 0.082673606503812,
"volume": 2153.0450590877826,
"volume_molar": 7.2842361845219905,
"formula_full": "Co40 As24 O114",
"formula_reduced": "Co20(As4O19)3",
"formula_anonymous": "A12B20C57",
"energy": -1198.8004267,
"energy_per_atom": -6.734833857865168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.9624267,
"band_gap": 0.1073999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 132.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.728000Z",
"spacegroup": 9
}
]
}