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=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=11",
"results": [
{
"id": "mp-1202098",
"created_at": "2022-09-04T14:42:05.000263Z",
"structure_string": "K24 Mg24 Mo36 O144\n1.0\n0.000000 10.785469 0.000000\n0.000000 0.000000 10.796036\n32.362899 0.000000 0.000000\nK Mg Mo O\n24 24 36 144\ndirect\n0.309758 0.319030 0.938410 K\n0.690242 0.819030 0.561590 K\n0.190242 0.680970 0.438410 K\n0.809758 0.180970 0.061590 K\n0.679334 0.825623 0.895481 K\n0.320666 0.325623 0.604519 K\n0.820666 0.174377 0.395481 K\n0.179334 0.674377 0.104519 K\n0.185308 0.687781 0.774839 K\n0.814692 0.187781 0.725161 K\n0.314692 0.312219 0.274839 K\n0.685308 0.812219 0.225161 K\n0.466046 0.046918 0.815011 K\n0.533954 0.546918 0.684989 K\n0.033954 0.953082 0.315011 K\n0.966046 0.453082 0.184989 K\n0.037991 0.967596 0.977280 K\n0.962009 0.467596 0.522720 K\n0.462009 0.032404 0.477280 K\n0.537991 0.532404 0.022720 K\n0.926280 0.460194 0.844246 K\n0.073720 0.960194 0.655754 K\n0.573720 0.539806 0.344246 K\n0.426280 0.039806 0.155754 K\n0.601186 0.371723 0.792967 Mg\n0.398814 0.871723 0.707033 Mg\n0.898814 0.628277 0.292967 Mg\n0.101186 0.128277 0.207033 Mg\n0.121771 0.125765 0.866770 Mg\n0.878229 0.625765 0.633230 Mg\n0.378229 0.874235 0.366770 Mg\n0.621771 0.374235 0.133230 Mg\n0.869048 0.603352 0.965293 Mg\n0.130952 0.103352 0.534707 Mg\n0.630952 0.396648 0.465293 Mg\n0.369048 0.896648 0.034707 Mg\n0.853140 0.816999 0.785466 Mg\n0.146860 0.316999 0.714534 Mg\n0.646860 0.183001 0.285466 Mg\n0.353140 0.683001 0.214534 Mg\n0.335339 0.656477 0.889319 Mg\n0.664661 0.156477 0.610681 Mg\n0.164661 0.343523 0.389319 Mg\n0.835339 0.843523 0.110681 Mg\n0.686457 0.147549 0.949192 Mg\n0.313543 0.647549 0.550808 Mg\n0.813543 0.852451 0.449192 Mg\n0.186457 0.352451 0.050808 Mg\n0.130792 0.022732 0.766200 Mo\n0.869208 0.522732 0.733800 Mo\n0.369208 0.977268 0.266200 Mo\n0.630792 0.477268 0.233800 Mo\n0.614739 0.468184 0.904408 Mo\n0.385261 0.968184 0.595592 Mo\n0.885261 0.531816 0.404408 Mo\n0.114739 0.031816 0.095592 Mo\n0.383608 0.982792 0.932947 Mo\n0.616392 0.482792 0.567053 Mo\n0.116392 0.017208 0.432947 Mo\n0.883608 0.517208 0.067053 Mo\n0.978703 0.305883 0.956893 Mo\n0.021297 0.805883 0.543107 Mo\n0.521297 0.694117 0.456893 Mo\n0.478703 0.194117 0.043107 Mo\n0.019586 0.796823 0.880175 Mo\n0.980414 0.296823 0.619825 Mo\n0.480414 0.203177 0.380175 Mo\n0.519586 0.703177 0.119825 Mo\n0.528197 0.691554 0.795329 Mo\n0.471803 0.191554 0.704671 Mo\n0.971803 0.308446 0.295329 Mo\n0.028197 0.808446 0.204671 Mo\n0.804499 0.117633 0.839506 Mo\n0.195501 0.617633 0.660494 Mo\n0.695501 0.882367 0.339506 Mo\n0.304499 0.382367 0.160494 Mo\n0.190804 0.624446 0.991902 Mo\n0.809196 0.124446 0.508098 Mo\n0.309196 0.375554 0.491902 Mo\n0.690804 0.875554 0.008098 Mo\n0.283454 0.382786 0.819078 Mo\n0.716546 0.882786 0.680922 Mo\n0.216546 0.617214 0.319078 Mo\n0.783454 0.117214 0.180922 Mo\n0.018922 0.909199 0.781605 O\n0.981078 0.409199 0.718395 O\n0.481078 0.090801 0.281605 O\n0.518922 0.590801 0.218395 O\n0.060786 0.148327 0.738085 O\n0.939214 0.648327 0.761915 O\n0.439214 0.851673 0.238085 O\n0.560786 0.351673 0.261915 O\n0.214297 0.075669 0.810959 O\n0.785703 0.575669 0.689041 O\n0.285703 0.924331 0.310959 O\n0.714297 0.424331 0.189041 O\n0.233787 0.942189 0.732112 O\n0.766213 0.442189 0.767888 O\n0.266213 0.057811 0.232112 O\n0.733787 0.557811 0.267888 O\n0.715412 0.585184 0.925817 O\n0.284588 0.085184 0.574183 O\n0.784588 0.414816 0.425817 O\n0.215412 0.914816 0.074183 O\n0.653613 0.445029 0.850977 O\n0.346387 0.945029 0.649023 O\n0.846387 0.554971 0.350977 O\n0.153613 0.054971 0.149023 O\n0.622213 0.326445 0.933013 O\n0.377787 0.826445 0.566987 O\n0.877787 0.673555 0.433013 O\n0.122213 0.173555 0.066987 O\n0.458137 0.520693 0.910775 O\n0.541863 0.020693 0.589225 O\n0.041863 0.479307 0.410775 O\n0.958137 0.979307 0.089225 O\n0.322419 0.016729 0.983762 O\n0.677581 0.516729 0.516238 O\n0.177581 0.983271 0.483762 O\n0.822419 0.483271 0.016238 O\n0.380365 0.821306 0.919945 O\n0.619635 0.321306 0.580055 O\n0.119635 0.178694 0.419945 O\n0.880365 0.678694 0.080055 O\n0.536201 0.045314 0.923293 O\n0.463799 0.545314 0.576707 O\n0.963799 0.954686 0.423293 O\n0.036201 0.454686 0.076707 O\n0.283129 0.064583 0.897887 O\n0.716871 0.564583 0.602113 O\n0.216871 0.935417 0.397887 O\n0.783129 0.435417 0.102113 O\n0.090400 0.341774 0.995958 O\n0.909600 0.841774 0.504042 O\n0.409600 0.658226 0.495958 O\n0.590400 0.158226 0.004042 O\n0.056213 0.204643 0.921488 O\n0.943787 0.704643 0.578512 O\n0.443787 0.795357 0.421488 O\n0.556213 0.295357 0.078512 O\n0.933362 0.445760 0.930332 O\n0.066638 0.945760 0.569668 O\n0.566638 0.554240 0.430332 O\n0.433362 0.054240 0.069668 O\n0.850537 0.220601 0.978133 O\n0.149463 0.720601 0.521867 O\n0.649463 0.779399 0.478133 O\n0.350537 0.279399 0.021867 O\n0.169952 0.737476 0.867143 O\n0.830048 0.237476 0.632857 O\n0.330048 0.262524 0.367143 O\n0.669952 0.762524 0.132857 O\n0.025960 0.963068 0.882148 O\n0.974040 0.463068 0.617852 O\n0.474040 0.036932 0.382148 O\n0.525960 0.536932 0.117852 O\n0.909816 0.739837 0.843128 O\n0.090184 0.239837 0.656872 O\n0.590184 0.260163 0.343127 O\n0.409816 0.760163 0.156872 O\n0.962587 0.746756 0.929776 O\n0.037413 0.246756 0.570224 O\n0.537413 0.253244 0.429776 O\n0.462587 0.753244 0.070224 O\n0.686423 0.731639 0.788645 O\n0.313577 0.231639 0.711355 O\n0.813577 0.268361 0.288645 O\n0.186423 0.768361 0.211355 O\n0.506133 0.536794 0.775654 O\n0.493867 0.036794 0.724346 O\n0.993867 0.463206 0.275654 O\n0.006133 0.963206 0.224346 O\n0.432272 0.797706 0.766557 O\n0.567728 0.297706 0.733443 O\n0.067728 0.202294 0.266557 O\n0.932272 0.702294 0.233443 O\n0.490311 0.713058 0.849145 O\n0.509689 0.213058 0.650855 O\n0.009689 0.286942 0.349145 O\n0.990311 0.786942 0.150855 O\n0.770875 0.132901 0.893104 O\n0.229125 0.632901 0.606896 O\n0.729125 0.867099 0.393104 O\n0.270875 0.367099 0.106896 O\n0.697671 0.209323 0.809559 O\n0.302329 0.709323 0.690441 O\n0.802329 0.790677 0.309559 O\n0.197671 0.290677 0.190441 O\n0.777244 0.960276 0.823498 O\n0.222756 0.460276 0.676502 O\n0.722756 0.039724 0.323498 O\n0.277244 0.539724 0.176502 O\n0.959190 0.173639 0.829639 O\n0.040810 0.673639 0.670361 O\n0.540810 0.826361 0.329639 O\n0.459190 0.326361 0.170361 O\n0.264452 0.523407 0.028883 O\n0.735548 0.023407 0.471117 O\n0.235548 0.476593 0.528883 O\n0.764452 0.976593 0.971117 O\n0.229253 0.578921 0.939968 O\n0.770747 0.078921 0.560032 O\n0.270747 0.421079 0.439968 O\n0.729253 0.921079 0.060032 O\n0.249812 0.775374 0.002926 O\n0.750188 0.275374 0.497074 O\n0.250188 0.224626 0.502926 O\n0.749812 0.724626 0.997074 O\n0.026652 0.627630 0.001470 O\n0.973348 0.127630 0.498530 O\n0.473348 0.372370 0.501470 O\n0.526652 0.872370 0.998530 O\n0.431106 0.304546 0.814311 O\n0.568894 0.804546 0.685689 O\n0.068894 0.695454 0.314311 O\n0.931106 0.195454 0.185689 O\n0.191057 0.302720 0.856591 O\n0.808943 0.802720 0.643409 O\n0.308943 0.697280 0.356591 O\n0.691057 0.197280 0.143409 O\n0.296738 0.537202 0.838760 O\n0.703262 0.037202 0.661240 O\n0.203262 0.462798 0.338760 O\n0.796738 0.962798 0.161240 O\n0.197907 0.395728 0.771586 O\n0.802093 0.895728 0.728414 O\n0.302093 0.604272 0.271586 O\n0.697907 0.104272 0.228414 O\n",
"nsites": 228,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mo",
"O"
],
"chemical_system": "K-Mg-Mo-O",
"density": 3.2077156413910917,
"density_atomic": 0.06050399760155103,
"volume": 3768.3460438679376,
"volume_molar": 9.95329399498327,
"formula_full": "K24 Mg24 Mo36 O144",
"formula_reduced": "K2Mg2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1703.96262682,
"energy_per_atom": -7.473520293070175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1489.76262682,
"band_gap": 4.1196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
},
{
"id": "mp-1202522",
"created_at": "2022-09-04T14:44:07.904637Z",
"structure_string": "Ca8 As16 Xe36 F168\n1.0\n14.534525 0.000000 -0.000000\n0.000000 14.534525 0.000000\n-0.000000 -0.000000 23.052224\nCa As Xe F\n8 16 36 168\ndirect\n0.750000 0.750000 0.922111 Ca\n0.750000 0.750000 0.422111 Ca\n0.250000 0.250000 0.077889 Ca\n0.250000 0.250000 0.577889 Ca\n0.750000 0.250000 0.750000 Ca\n0.750000 0.250000 0.250000 Ca\n0.250000 0.750000 0.250000 Ca\n0.250000 0.750000 0.750000 Ca\n0.656325 0.038932 0.646362 As\n0.843675 0.038932 0.146362 As\n0.656325 0.461068 0.146362 As\n0.843675 0.461068 0.646362 As\n0.038932 0.656325 0.146362 As\n0.461068 0.656325 0.646362 As\n0.038932 0.843675 0.646362 As\n0.461068 0.843675 0.146362 As\n0.343675 0.961068 0.353638 As\n0.156325 0.961068 0.853638 As\n0.343675 0.538932 0.853638 As\n0.156325 0.538932 0.353638 As\n0.961068 0.343675 0.853638 As\n0.538932 0.343675 0.353638 As\n0.961068 0.156325 0.353638 As\n0.538932 0.156325 0.853638 As\n0.827769 0.984773 0.826062 Xe\n0.672231 0.984773 0.326062 Xe\n0.827769 0.515227 0.326062 Xe\n0.672231 0.515227 0.826062 Xe\n0.984773 0.827769 0.326062 Xe\n0.515227 0.827769 0.826062 Xe\n0.984773 0.672231 0.826062 Xe\n0.515227 0.672231 0.326062 Xe\n0.172231 0.015227 0.173938 Xe\n0.327769 0.015227 0.673938 Xe\n0.172231 0.484773 0.673938 Xe\n0.327769 0.484773 0.173938 Xe\n0.015227 0.172231 0.673938 Xe\n0.484773 0.172231 0.173938 Xe\n0.015227 0.327769 0.173938 Xe\n0.484773 0.327769 0.673938 Xe\n0.661451 0.996262 0.000401 Xe\n0.838549 0.996262 0.500401 Xe\n0.661451 0.503738 0.500401 Xe\n0.838549 0.503738 0.000401 Xe\n0.996262 0.661451 0.500401 Xe\n0.503738 0.661451 0.000401 Xe\n0.996262 0.838549 0.000401 Xe\n0.503738 0.838549 0.500401 Xe\n0.338549 0.003738 0.999599 Xe\n0.161451 0.003738 0.499599 Xe\n0.338549 0.496262 0.499599 Xe\n0.161451 0.496262 0.999599 Xe\n0.003738 0.338549 0.499599 Xe\n0.496262 0.338549 0.999599 Xe\n0.003738 0.161451 0.999599 Xe\n0.496262 0.161451 0.499599 Xe\n0.750000 0.750000 0.133365 Xe\n0.750000 0.750000 0.633365 Xe\n0.250000 0.250000 0.866635 Xe\n0.250000 0.250000 0.366635 Xe\n0.842800 0.848028 0.850935 F\n0.657200 0.848028 0.350935 F\n0.842800 0.651972 0.350935 F\n0.657200 0.651972 0.850935 F\n0.848028 0.842800 0.350935 F\n0.651972 0.842800 0.850935 F\n0.848028 0.657200 0.850935 F\n0.651972 0.657200 0.350935 F\n0.157200 0.151972 0.149065 F\n0.342800 0.151972 0.649065 F\n0.157200 0.348028 0.649065 F\n0.342800 0.348028 0.149065 F\n0.151972 0.157200 0.649065 F\n0.348028 0.157200 0.149065 F\n0.151972 0.342800 0.149065 F\n0.348028 0.342800 0.649065 F\n0.752255 0.904438 0.955872 F\n0.747745 0.904438 0.455872 F\n0.752255 0.595562 0.455872 F\n0.747745 0.595562 0.955872 F\n0.904438 0.752255 0.455872 F\n0.595562 0.752255 0.955872 F\n0.904438 0.747745 0.955872 F\n0.595562 0.747745 0.455872 F\n0.247745 0.095562 0.044128 F\n0.252255 0.095562 0.544128 F\n0.247745 0.404438 0.544128 F\n0.252255 0.404438 0.044128 F\n0.095562 0.247745 0.544128 F\n0.404438 0.247745 0.044128 F\n0.095562 0.252255 0.044128 F\n0.404438 0.252255 0.544128 F\n0.750000 0.750000 0.041062 F\n0.750000 0.750000 0.541062 F\n0.250000 0.250000 0.958938 F\n0.250000 0.250000 0.458938 F\n0.813713 0.122468 0.804500 F\n0.686287 0.122468 0.304500 F\n0.813713 0.377532 0.304500 F\n0.686287 0.377532 0.804500 F\n0.122468 0.813713 0.304500 F\n0.377532 0.813713 0.804500 F\n0.122468 0.686287 0.804500 F\n0.377532 0.686287 0.304500 F\n0.186287 0.877532 0.195500 F\n0.313713 0.877532 0.695500 F\n0.186287 0.622468 0.695500 F\n0.313713 0.622468 0.195500 F\n0.877532 0.186287 0.695500 F\n0.622468 0.186287 0.195500 F\n0.877532 0.313713 0.195500 F\n0.622468 0.313713 0.695500 F\n0.573443 0.084052 0.041109 F\n0.926557 0.084052 0.541109 F\n0.573443 0.415948 0.541109 F\n0.926557 0.415948 0.041109 F\n0.084052 0.573443 0.541109 F\n0.415948 0.573443 0.041109 F\n0.084052 0.926557 0.041109 F\n0.415948 0.926557 0.541109 F\n0.426557 0.915948 0.958891 F\n0.073443 0.915948 0.458891 F\n0.426557 0.584052 0.458891 F\n0.073443 0.584052 0.958891 F\n0.915948 0.426557 0.458891 F\n0.584052 0.426557 0.958891 F\n0.915948 0.073443 0.958891 F\n0.584052 0.073443 0.458891 F\n0.750000 0.750000 0.222004 F\n0.750000 0.750000 0.722004 F\n0.250000 0.250000 0.777996 F\n0.250000 0.250000 0.277996 F\n0.693318 0.121243 0.700707 F\n0.806682 0.121243 0.200707 F\n0.693318 0.378757 0.200707 F\n0.806682 0.378757 0.700707 F\n0.121243 0.693318 0.200707 F\n0.378757 0.693318 0.700707 F\n0.121243 0.806682 0.700707 F\n0.378757 0.806682 0.200707 F\n0.306682 0.878757 0.299293 F\n0.193318 0.878757 0.799293 F\n0.306682 0.621243 0.799293 F\n0.193318 0.621243 0.299293 F\n0.878757 0.306682 0.799293 F\n0.621243 0.306682 0.299293 F\n0.878757 0.193318 0.299293 F\n0.621243 0.193318 0.799293 F\n0.545756 0.090969 0.646764 F\n0.954244 0.090969 0.146764 F\n0.545756 0.409031 0.146764 F\n0.954244 0.409031 0.646764 F\n0.090969 0.545756 0.146764 F\n0.409031 0.545756 0.646764 F\n0.090969 0.954244 0.646764 F\n0.409031 0.954244 0.146764 F\n0.454244 0.909031 0.353236 F\n0.045756 0.909031 0.853236 F\n0.454244 0.590969 0.853236 F\n0.045756 0.590969 0.353236 F\n0.909031 0.454244 0.853236 F\n0.590969 0.454244 0.353236 F\n0.909031 0.045756 0.353236 F\n0.590969 0.045756 0.853236 F\n0.621936 0.964124 0.702507 F\n0.878064 0.964124 0.202507 F\n0.621936 0.535876 0.202507 F\n0.878064 0.535876 0.702507 F\n0.964124 0.621936 0.202507 F\n0.535876 0.621936 0.702507 F\n0.964124 0.878064 0.702507 F\n0.535876 0.878064 0.202507 F\n0.378064 0.035876 0.297493 F\n0.121936 0.035876 0.797493 F\n0.378064 0.464124 0.797493 F\n0.121936 0.464124 0.297493 F\n0.035876 0.378064 0.797493 F\n0.464124 0.378064 0.297493 F\n0.035876 0.121936 0.297493 F\n0.464124 0.121936 0.797493 F\n0.768266 0.991839 0.647541 F\n0.731734 0.991839 0.147541 F\n0.768266 0.508161 0.147541 F\n0.731734 0.508161 0.647541 F\n0.991839 0.768266 0.147541 F\n0.508161 0.768266 0.647541 F\n0.991839 0.731734 0.647541 F\n0.508161 0.731734 0.147541 F\n0.231734 0.008161 0.352459 F\n0.268266 0.008161 0.852459 F\n0.231734 0.491839 0.852459 F\n0.268266 0.491839 0.352459 F\n0.008161 0.231734 0.852459 F\n0.491839 0.231734 0.352459 F\n0.008161 0.268266 0.352459 F\n0.491839 0.268266 0.852459 F\n0.690499 0.117948 0.591816 F\n0.809501 0.117948 0.091816 F\n0.690499 0.382052 0.091816 F\n0.809501 0.382052 0.591816 F\n0.117948 0.690499 0.091816 F\n0.382052 0.690499 0.591816 F\n0.117948 0.809501 0.591816 F\n0.382052 0.809501 0.091816 F\n0.309501 0.882052 0.408184 F\n0.190499 0.882052 0.908184 F\n0.309501 0.617948 0.908184 F\n0.190499 0.617948 0.408184 F\n0.882052 0.309501 0.908184 F\n0.617948 0.309501 0.408184 F\n0.882052 0.190499 0.408184 F\n0.617948 0.190499 0.908184 F\n0.621738 0.959030 0.592818 F\n0.878262 0.959030 0.092818 F\n0.621738 0.540970 0.092818 F\n0.878262 0.540970 0.592818 F\n0.959030 0.621738 0.092818 F\n0.540970 0.621738 0.592818 F\n0.959030 0.878262 0.592818 F\n0.540970 0.878262 0.092818 F\n0.378262 0.040970 0.407182 F\n0.121738 0.040970 0.907182 F\n0.378262 0.459030 0.907182 F\n0.121738 0.459030 0.407182 F\n0.040970 0.378262 0.907182 F\n0.459030 0.378262 0.407182 F\n0.040970 0.121738 0.407182 F\n0.459030 0.121738 0.907182 F\n",
"nsites": 228,
"nelements": 4,
"elements": [
"Ca",
"As",
"Xe",
"F"
],
"chemical_system": "As-Ca-F-Xe",
"density": 3.2180917114634764,
"density_atomic": 0.046818805529764695,
"volume": 4869.83803666351,
"volume_molar": 12.862653568065658,
"formula_full": "Ca8 As16 Xe36 F168",
"formula_reduced": "Ca2As4(Xe3F14)3",
"formula_anonymous": "A2B4C9D42",
"energy": -840.22027334,
"energy_per_atom": -3.68517663745614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -762.60427334,
"band_gap": 2.3897,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.603000Z",
"spacegroup": 130
},
{
"id": "mp-1195132",
"created_at": "2022-09-04T14:41:12.016635Z",
"structure_string": "Si16 Mo4 H144 C48 N8 O8\n1.0\n11.440457 0.000000 0.000000\n0.000000 19.148803 0.000000\n0.000000 0.000000 13.907057\nSi Mo H C N O\n16 4 144 48 8 8\ndirect\n0.299071 0.095513 0.050942 Si\n0.799071 0.404487 0.449058 Si\n0.700929 0.595513 0.949058 Si\n0.200929 0.904487 0.550942 Si\n0.700929 0.904487 0.949058 Si\n0.200929 0.595513 0.550942 Si\n0.299071 0.404487 0.050942 Si\n0.799071 0.095513 0.449058 Si\n0.900166 0.250000 0.102875 Si\n0.400166 0.250000 0.397125 Si\n0.099834 0.750000 0.897125 Si\n0.599834 0.750000 0.602875 Si\n0.928697 0.250000 0.878762 Si\n0.428697 0.250000 0.621238 Si\n0.071303 0.750000 0.121238 Si\n0.571303 0.750000 0.378762 Si\n0.160536 0.250000 0.018098 Mo\n0.660536 0.250000 0.481902 Mo\n0.839464 0.750000 0.981902 Mo\n0.339464 0.750000 0.518098 Mo\n0.501980 0.074583 0.000927 H\n0.001980 0.425417 0.499073 H\n0.498020 0.574583 0.999073 H\n0.998020 0.925417 0.500927 H\n0.498020 0.925417 0.999073 H\n0.998020 0.574583 0.500927 H\n0.501980 0.425417 0.000927 H\n0.001980 0.074583 0.499073 H\n0.499234 0.146734 0.081345 H\n0.999234 0.353266 0.418655 H\n0.500766 0.646734 0.918655 H\n0.000766 0.853266 0.581345 H\n0.500766 0.853266 0.918655 H\n0.000766 0.646734 0.581345 H\n0.499234 0.353266 0.081345 H\n0.999234 0.146734 0.418655 H\n0.452727 0.156932 0.959287 H\n0.952727 0.343068 0.540713 H\n0.547273 0.656932 0.040713 H\n0.047273 0.843068 0.459287 H\n0.547273 0.843068 0.040713 H\n0.047273 0.656932 0.459287 H\n0.452727 0.343068 0.959287 H\n0.952727 0.156932 0.540713 H\n0.296140 0.007072 0.920709 H\n0.796140 0.492928 0.579291 H\n0.703860 0.507072 0.079291 H\n0.203860 0.992928 0.420709 H\n0.703860 0.992928 0.079291 H\n0.203860 0.507072 0.420709 H\n0.296140 0.492928 0.920709 H\n0.796140 0.007072 0.579291 H\n0.266238 0.092468 0.878521 H\n0.766238 0.407532 0.621479 H\n0.733762 0.592468 0.121479 H\n0.233762 0.907532 0.378521 H\n0.733762 0.907532 0.121479 H\n0.233762 0.592468 0.378521 H\n0.266238 0.407532 0.878521 H\n0.766238 0.092468 0.621479 H\n0.152798 0.042416 0.932183 H\n0.652798 0.457584 0.567817 H\n0.847202 0.542416 0.067817 H\n0.347202 0.957584 0.432183 H\n0.847202 0.957584 0.067817 H\n0.347202 0.542416 0.432183 H\n0.152798 0.457584 0.932183 H\n0.652798 0.042416 0.567817 H\n0.352195 0.987710 0.137525 H\n0.852195 0.512290 0.362475 H\n0.647805 0.487710 0.862475 H\n0.147805 0.012290 0.637525 H\n0.647805 0.012290 0.862475 H\n0.147805 0.487710 0.637525 H\n0.352195 0.512290 0.137525 H\n0.852195 0.987710 0.362475 H\n0.220237 0.020672 0.188021 H\n0.720237 0.479328 0.311979 H\n0.779763 0.520672 0.811979 H\n0.279763 0.979328 0.688021 H\n0.779763 0.979328 0.811979 H\n0.279763 0.520672 0.688021 H\n0.220237 0.479328 0.188021 H\n0.720237 0.020672 0.311979 H\n0.356118 0.061103 0.215136 H\n0.856118 0.438897 0.284864 H\n0.643882 0.561103 0.784864 H\n0.143882 0.938897 0.715136 H\n0.643882 0.938897 0.784864 H\n0.143882 0.561103 0.715136 H\n0.356118 0.438897 0.215136 H\n0.856118 0.061103 0.284864 H\n0.941180 0.250000 0.275430 H\n0.441180 0.250000 0.224570 H\n0.058820 0.750000 0.724570 H\n0.558820 0.750000 0.775430 H\n0.053648 0.203310 0.214982 H\n0.553648 0.296690 0.285018 H\n0.946352 0.703310 0.785018 H\n0.446352 0.796690 0.714982 H\n0.946352 0.796690 0.785018 H\n0.446352 0.703310 0.714982 H\n0.053648 0.296690 0.214982 H\n0.553648 0.203310 0.285018 H\n0.754439 0.173377 0.177975 H\n0.254439 0.326623 0.322025 H\n0.245561 0.673377 0.822025 H\n0.745561 0.826623 0.677975 H\n0.245561 0.826623 0.822025 H\n0.745561 0.673377 0.677975 H\n0.754439 0.326623 0.177975 H\n0.254439 0.173377 0.322025 H\n0.857444 0.122305 0.112517 H\n0.357444 0.377695 0.387483 H\n0.142556 0.622305 0.887483 H\n0.642556 0.877695 0.612517 H\n0.142556 0.877695 0.887483 H\n0.642556 0.622305 0.612517 H\n0.857444 0.377695 0.112517 H\n0.357444 0.122305 0.387483 H\n0.742633 0.166454 0.051054 H\n0.242633 0.333546 0.448946 H\n0.257367 0.666454 0.948946 H\n0.757367 0.833546 0.551054 H\n0.257367 0.833546 0.948946 H\n0.757367 0.666454 0.551054 H\n0.742633 0.333546 0.051054 H\n0.242633 0.166454 0.448946 H\n0.737835 0.250000 0.802580 H\n0.237835 0.250000 0.697420 H\n0.262165 0.750000 0.197420 H\n0.762165 0.750000 0.302580 H\n0.725804 0.203507 0.912426 H\n0.225804 0.296493 0.587574 H\n0.274196 0.703507 0.087574 H\n0.774196 0.796493 0.412426 H\n0.274196 0.796493 0.087574 H\n0.774196 0.703507 0.412426 H\n0.725804 0.296493 0.912426 H\n0.225804 0.203507 0.587574 H\n0.937452 0.173945 0.738086 H\n0.437452 0.326055 0.761914 H\n0.062548 0.673945 0.261914 H\n0.562548 0.826055 0.238086 H\n0.062548 0.826055 0.261914 H\n0.562548 0.673945 0.238086 H\n0.937452 0.326055 0.738086 H\n0.437452 0.173945 0.761914 H\n0.946726 0.122114 0.844416 H\n0.446726 0.377886 0.655584 H\n0.053274 0.622114 0.155584 H\n0.553274 0.877886 0.344416 H\n0.053274 0.877886 0.155584 H\n0.553274 0.622114 0.344416 H\n0.946726 0.377886 0.844416 H\n0.446726 0.122114 0.655584 H\n0.071777 0.169244 0.802754 H\n0.571777 0.330756 0.697246 H\n0.928223 0.669244 0.197246 H\n0.428223 0.830756 0.302754 H\n0.928223 0.830756 0.197246 H\n0.428223 0.669244 0.302754 H\n0.071777 0.330756 0.802754 H\n0.571777 0.169244 0.697246 H\n0.452710 0.121706 0.021646 C\n0.952710 0.378294 0.478354 C\n0.547290 0.621706 0.978354 C\n0.047290 0.878294 0.521646 C\n0.547290 0.878294 0.978354 C\n0.047290 0.621706 0.521646 C\n0.452710 0.378294 0.021646 C\n0.952710 0.121706 0.478354 C\n0.246172 0.054935 0.936182 C\n0.746172 0.445065 0.563818 C\n0.753828 0.554935 0.063818 C\n0.253828 0.945065 0.436182 C\n0.753828 0.945065 0.063818 C\n0.253828 0.554935 0.436182 C\n0.246172 0.445065 0.936182 C\n0.746172 0.054935 0.563818 C\n0.305214 0.035742 0.157777 C\n0.805214 0.464258 0.342223 C\n0.694786 0.535742 0.842223 C\n0.194786 0.964258 0.657777 C\n0.694786 0.964258 0.842223 C\n0.194786 0.535742 0.657777 C\n0.305214 0.464258 0.157777 C\n0.805214 0.035742 0.342223 C\n0.997920 0.250000 0.211470 C\n0.497920 0.250000 0.288530 C\n0.002080 0.750000 0.788530 C\n0.502080 0.750000 0.711470 C\n0.804982 0.170334 0.110688 C\n0.304982 0.329666 0.389312 C\n0.195018 0.670334 0.889312 C\n0.695018 0.829666 0.610688 C\n0.195018 0.829666 0.889312 C\n0.695018 0.670334 0.610688 C\n0.804982 0.329666 0.110688 C\n0.304982 0.170334 0.389312 C\n0.764159 0.250000 0.878793 C\n0.264159 0.250000 0.621207 C\n0.235841 0.750000 0.121207 C\n0.735841 0.750000 0.378793 C\n0.976368 0.170757 0.810359 C\n0.476368 0.329243 0.689641 C\n0.023632 0.670757 0.189641 C\n0.523632 0.829243 0.310359 C\n0.023632 0.829243 0.189641 C\n0.523632 0.670757 0.310359 C\n0.976368 0.329243 0.810359 C\n0.476368 0.170757 0.689641 C\n0.212828 0.250000 0.906001 N\n0.712828 0.250000 0.593999 N\n0.787172 0.750000 0.093999 N\n0.287172 0.750000 0.406001 N\n0.988615 0.250000 0.997678 N\n0.488615 0.250000 0.502322 N\n0.011385 0.750000 0.002322 N\n0.511385 0.750000 0.497678 N\n0.216765 0.165648 0.079598 O\n0.716765 0.334352 0.420402 O\n0.783235 0.665648 0.920402 O\n0.283235 0.834352 0.579598 O\n0.783235 0.834352 0.920402 O\n0.283235 0.665648 0.579598 O\n0.216765 0.334352 0.079598 O\n0.716765 0.165648 0.420402 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 0.9782572794635165,
"density_atomic": 0.07483669645086466,
"volume": 3046.6336812408254,
"volume_molar": 8.047042487977729,
"formula_full": "Si16 Mo4 H144 C48 N8 O8",
"formula_reduced": "Si4MoH36C12(NO)2",
"formula_anonymous": "AB2C2D4E12F36",
"energy": -1243.7910055,
"energy_per_atom": -5.4552237083333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1222.5990055,
"band_gap": 3.6819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0770945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.570000Z",
"spacegroup": 62
},
{
"id": "mp-1199718",
"created_at": "2022-09-04T14:46:08.303290Z",
"structure_string": "Mg24 H48 C56 N4 O96\n1.0\n-10.262557 0.000000 -0.000000\n0.000000 0.000000 -18.629888\n0.000000 -18.966953 0.000000\nMg H C N O\n24 48 56 4 96\ndirect\n0.424827 0.441040 0.178306 Mg\n0.075173 0.941040 0.321694 Mg\n0.924827 0.558960 0.321694 Mg\n0.575173 0.058960 0.178306 Mg\n0.575173 0.558960 0.821694 Mg\n0.924827 0.058960 0.678306 Mg\n0.075173 0.441040 0.678306 Mg\n0.424827 0.941040 0.821694 Mg\n0.119276 0.466721 0.218892 Mg\n0.380724 0.966721 0.281108 Mg\n0.619276 0.533279 0.281108 Mg\n0.880724 0.033279 0.218892 Mg\n0.880724 0.533279 0.781108 Mg\n0.619276 0.033279 0.718892 Mg\n0.380724 0.466721 0.718892 Mg\n0.119276 0.966721 0.781108 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.250000 0.183759 Mg\n0.000000 0.750000 0.316241 Mg\n0.500000 0.750000 0.816241 Mg\n0.000000 0.250000 0.683759 Mg\n0.262585 0.505091 0.364409 H\n0.237415 0.005091 0.135591 H\n0.762585 0.494909 0.135591 H\n0.737415 0.994909 0.364409 H\n0.737415 0.494909 0.635591 H\n0.762585 0.994909 0.864409 H\n0.237415 0.505091 0.864409 H\n0.262585 0.005091 0.635591 H\n0.118546 0.493437 0.052237 H\n0.381454 0.993437 0.447763 H\n0.618546 0.506563 0.447763 H\n0.881454 0.006563 0.052237 H\n0.881454 0.506563 0.947763 H\n0.618546 0.006563 0.552237 H\n0.381454 0.493437 0.552237 H\n0.118546 0.993437 0.947763 H\n0.209283 0.259925 0.182342 H\n0.290717 0.759925 0.317658 H\n0.709283 0.740075 0.317658 H\n0.790717 0.240075 0.182342 H\n0.790717 0.740075 0.817658 H\n0.709283 0.240075 0.682342 H\n0.290717 0.259925 0.682342 H\n0.209283 0.759925 0.817658 H\n0.702681 0.375627 0.318427 H\n0.797319 0.875627 0.181573 H\n0.202681 0.624373 0.181573 H\n0.297319 0.124373 0.318427 H\n0.297319 0.624373 0.681573 H\n0.202681 0.124373 0.818427 H\n0.797319 0.375627 0.818427 H\n0.702681 0.875627 0.681573 H\n0.541925 0.646994 0.154932 H\n0.958075 0.146994 0.345068 H\n0.041925 0.353006 0.345068 H\n0.458075 0.853006 0.154932 H\n0.458075 0.353006 0.845068 H\n0.041925 0.853006 0.654932 H\n0.958075 0.646994 0.654932 H\n0.541925 0.146994 0.845068 H\n0.657249 0.365849 0.025667 H\n0.842751 0.865849 0.474333 H\n0.157249 0.634151 0.474333 H\n0.342751 0.134151 0.025667 H\n0.342751 0.634151 0.974333 H\n0.157249 0.134151 0.525667 H\n0.842751 0.365849 0.525667 H\n0.657249 0.865849 0.974333 H\n0.339315 0.501223 0.323609 C\n0.160685 0.001223 0.176391 C\n0.839315 0.498777 0.176391 C\n0.660685 0.998777 0.323609 C\n0.660685 0.498777 0.676391 C\n0.839315 0.998777 0.823609 C\n0.160685 0.501223 0.823609 C\n0.339315 0.001223 0.676391 C\n0.223441 0.488122 0.064593 C\n0.276559 0.988122 0.435407 C\n0.723441 0.511878 0.435407 C\n0.776559 0.011878 0.064593 C\n0.776559 0.511878 0.935407 C\n0.723441 0.011878 0.564593 C\n0.276559 0.488122 0.564593 C\n0.223441 0.988122 0.935407 C\n0.231339 0.317548 0.189830 C\n0.268661 0.817548 0.310170 C\n0.731339 0.682452 0.310170 C\n0.768661 0.182452 0.189830 C\n0.768661 0.682452 0.810170 C\n0.731339 0.182452 0.689830 C\n0.268661 0.317548 0.689830 C\n0.231339 0.817548 0.810170 C\n0.628090 0.367116 0.276983 C\n0.871910 0.867116 0.223017 C\n0.128090 0.632884 0.223017 C\n0.371910 0.132884 0.276983 C\n0.371910 0.632884 0.723017 C\n0.128090 0.132884 0.776983 C\n0.871910 0.367116 0.776983 C\n0.628090 0.867116 0.723017 C\n0.520937 0.591693 0.136856 C\n0.979063 0.091693 0.363144 C\n0.020937 0.408307 0.363144 C\n0.479063 0.908307 0.136856 C\n0.479063 0.408307 0.863144 C\n0.020937 0.908307 0.636856 C\n0.979063 0.591693 0.636856 C\n0.520937 0.091693 0.863144 C\n0.594163 0.364067 0.072868 C\n0.905837 0.864067 0.427132 C\n0.094163 0.635933 0.427132 C\n0.405837 0.135933 0.072868 C\n0.405837 0.635933 0.927132 C\n0.094163 0.135933 0.572868 C\n0.905837 0.364067 0.572868 C\n0.594163 0.864067 0.927132 C\n0.894858 0.216090 0.967756 C\n0.605142 0.716090 0.532244 C\n0.394858 0.783910 0.532244 C\n0.105142 0.283910 0.967756 C\n0.105142 0.783910 0.032244 C\n0.394858 0.283910 0.467756 C\n0.605142 0.216090 0.467756 C\n0.894858 0.716090 0.032244 C\n0.000000 0.250000 0.972259 N\n0.500000 0.750000 0.527741 N\n0.000000 0.750000 0.027741 N\n0.500000 0.250000 0.472259 N\n0.305645 0.472481 0.264778 O\n0.194355 0.972481 0.235222 O\n0.805645 0.527519 0.235222 O\n0.694355 0.027519 0.264778 O\n0.694355 0.527519 0.735222 O\n0.805645 0.027519 0.764778 O\n0.194355 0.472481 0.764778 O\n0.305645 0.972481 0.735222 O\n0.450712 0.524613 0.338377 O\n0.049288 0.024613 0.161623 O\n0.950712 0.475387 0.161623 O\n0.549288 0.975387 0.338377 O\n0.549288 0.475387 0.661623 O\n0.950712 0.975387 0.838377 O\n0.049288 0.524613 0.838377 O\n0.450712 0.024613 0.661623 O\n0.352284 0.335163 0.184372 O\n0.147716 0.835163 0.315628 O\n0.852284 0.664837 0.315628 O\n0.647716 0.164837 0.184372 O\n0.647716 0.664837 0.815628 O\n0.852284 0.164837 0.684372 O\n0.147716 0.335163 0.684372 O\n0.352284 0.835163 0.815628 O\n0.138093 0.359030 0.202389 O\n0.361907 0.859030 0.297611 O\n0.638093 0.640970 0.297611 O\n0.861907 0.140970 0.202389 O\n0.861907 0.640970 0.797611 O\n0.638093 0.140970 0.702389 O\n0.361907 0.359030 0.702389 O\n0.138093 0.859030 0.797611 O\n0.516747 0.543052 0.184978 O\n0.983253 0.043052 0.315022 O\n0.016747 0.456948 0.315022 O\n0.483253 0.956948 0.184978 O\n0.483253 0.456948 0.815022 O\n0.016747 0.956948 0.684978 O\n0.983253 0.543052 0.684978 O\n0.516747 0.043052 0.815022 O\n0.579936 0.424514 0.249784 O\n0.920064 0.924514 0.250216 O\n0.079936 0.575486 0.250216 O\n0.420064 0.075486 0.249784 O\n0.420064 0.575486 0.750216 O\n0.079936 0.075486 0.749784 O\n0.920064 0.424514 0.749784 O\n0.579936 0.924514 0.750216 O\n0.525489 0.420726 0.084622 O\n0.974511 0.920726 0.415378 O\n0.025489 0.579274 0.415378 O\n0.474511 0.079274 0.084622 O\n0.474511 0.579274 0.915378 O\n0.025489 0.079274 0.584622 O\n0.974511 0.420726 0.584622 O\n0.525489 0.920726 0.915378 O\n0.251521 0.479417 0.130353 O\n0.248479 0.979417 0.369647 O\n0.751521 0.520583 0.369647 O\n0.748479 0.020583 0.130353 O\n0.748479 0.520583 0.869647 O\n0.751521 0.020583 0.630353 O\n0.248479 0.479417 0.630353 O\n0.251521 0.979417 0.869647 O\n0.599474 0.304120 0.261232 O\n0.900526 0.804120 0.238768 O\n0.099474 0.695880 0.238768 O\n0.400526 0.195880 0.261232 O\n0.400526 0.695880 0.738768 O\n0.099474 0.195880 0.761232 O\n0.900526 0.304120 0.761232 O\n0.599474 0.804120 0.738768 O\n0.596888 0.308501 0.109735 O\n0.903112 0.808501 0.390265 O\n0.096888 0.691499 0.390265 O\n0.403112 0.191499 0.109735 O\n0.403112 0.691499 0.890265 O\n0.096888 0.191499 0.609735 O\n0.903112 0.308501 0.609735 O\n0.596888 0.808501 0.890265 O\n0.302762 0.491315 0.014737 O\n0.197238 0.991315 0.485263 O\n0.802762 0.508685 0.485263 O\n0.697238 0.008685 0.014737 O\n0.697238 0.508685 0.985263 O\n0.802762 0.008685 0.514737 O\n0.197238 0.491315 0.514737 O\n0.302762 0.991315 0.985263 O\n0.502660 0.581673 0.072530 O\n0.997340 0.081673 0.427470 O\n0.002660 0.418327 0.427470 O\n0.497340 0.918327 0.072530 O\n0.497340 0.418327 0.927470 O\n0.002660 0.918327 0.572530 O\n0.997340 0.581673 0.572530 O\n0.502660 0.081673 0.927470 O\n",
"nsites": 228,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.326247801520272,
"density_atomic": 0.0628740524025368,
"volume": 3626.297197137572,
"volume_molar": 9.578101824015757,
"formula_full": "Mg24 H48 C56 N4 O96",
"formula_reduced": "Mg6H12C14NO24",
"formula_anonymous": "AB6C12D14E24",
"energy": -1558.90344133,
"energy_per_atom": -6.837295795307018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1492.95144133,
"band_gap": 0.4621000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.005000Z",
"spacegroup": 60
},
{
"id": "mp-1204623",
"created_at": "2022-09-04T14:40:52.772263Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n0.000000 -14.442261 -0.000000\n-14.526460 0.000000 0.000000\n0.000000 0.000000 -14.469668\nNa Zn P O\n16 16 48 144\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.000000 -0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n-0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.741770 0.256612 0.753136 Na\n0.758230 0.756612 0.246864 Na\n0.241770 0.743388 0.746864 Na\n0.258230 0.243388 0.253136 Na\n0.258230 0.743388 0.246864 Na\n0.241770 0.243388 0.753136 Na\n0.758230 0.256612 0.253136 Na\n0.741770 0.756612 0.746864 Na\n0.884182 0.372727 0.630947 Zn\n0.615818 0.872727 0.369053 Zn\n0.384182 0.627273 0.869053 Zn\n0.115818 0.127273 0.130947 Zn\n0.115818 0.627273 0.369053 Zn\n0.384182 0.127273 0.630947 Zn\n0.615818 0.372727 0.130947 Zn\n0.884182 0.872727 0.869053 Zn\n0.632750 0.119569 0.884123 Zn\n0.867250 0.619569 0.115877 Zn\n0.132750 0.880431 0.615877 Zn\n0.367250 0.380431 0.384123 Zn\n0.367250 0.880431 0.115877 Zn\n0.132750 0.380431 0.884123 Zn\n0.867250 0.119569 0.384123 Zn\n0.632750 0.619569 0.615877 Zn\n0.754814 0.474298 0.976556 P\n0.745186 0.974298 0.023444 P\n0.254814 0.525702 0.523444 P\n0.245186 0.025702 0.476556 P\n0.245186 0.525702 0.023444 P\n0.254814 0.025702 0.976556 P\n0.745186 0.474298 0.476556 P\n0.754814 0.974298 0.523444 P\n0.773776 0.272884 0.000920 P\n0.726224 0.772884 0.999080 P\n0.273776 0.727116 0.499080 P\n0.226224 0.227116 0.500920 P\n0.226224 0.727116 0.999080 P\n0.273776 0.227116 0.000920 P\n0.726224 0.272884 0.500920 P\n0.773776 0.772884 0.499080 P\n0.978187 0.239353 0.979317 P\n0.521813 0.739353 0.020683 P\n0.478187 0.760647 0.520683 P\n0.021812 0.260647 0.479317 P\n0.021812 0.760647 0.020683 P\n0.478187 0.260647 0.979317 P\n0.521813 0.239353 0.479317 P\n0.978187 0.739353 0.520683 P\n0.999306 0.227014 0.778365 P\n0.500694 0.727014 0.221635 P\n0.499306 0.772986 0.721635 P\n0.000694 0.272986 0.278365 P\n0.000694 0.772986 0.221635 P\n0.499306 0.272986 0.778365 P\n0.500694 0.227014 0.278365 P\n0.999306 0.727014 0.721635 P\n0.980838 0.025043 0.735898 P\n0.519162 0.525043 0.264102 P\n0.480838 0.974957 0.764102 P\n0.019162 0.474957 0.235898 P\n0.019162 0.974957 0.264102 P\n0.480838 0.474957 0.735898 P\n0.519162 0.025043 0.235898 P\n0.980838 0.525043 0.764102 P\n0.778321 0.012622 0.725615 P\n0.721679 0.512622 0.274385 P\n0.278321 0.987378 0.774385 P\n0.221679 0.487378 0.225615 P\n0.221679 0.987378 0.274385 P\n0.278321 0.487378 0.725615 P\n0.721679 0.012622 0.225615 P\n0.778321 0.512622 0.774385 P\n0.728800 0.010757 0.625561 O\n0.771200 0.510757 0.374439 O\n0.228800 0.989243 0.874439 O\n0.271200 0.489243 0.125561 O\n0.271200 0.989243 0.374439 O\n0.228800 0.489243 0.625561 O\n0.771200 0.010757 0.125561 O\n0.728800 0.510757 0.874439 O\n0.833665 0.472348 0.530620 O\n0.666335 0.972348 0.469380 O\n0.333665 0.527652 0.969380 O\n0.166335 0.027652 0.030620 O\n0.166335 0.527652 0.469380 O\n0.333665 0.027652 0.530620 O\n0.666335 0.472348 0.030620 O\n0.833665 0.972348 0.969380 O\n0.662739 0.025717 0.986863 O\n0.837261 0.525717 0.013137 O\n0.162739 0.974283 0.513137 O\n0.337261 0.474283 0.486863 O\n0.337261 0.974283 0.013137 O\n0.162739 0.474283 0.986863 O\n0.837261 0.025717 0.486863 O\n0.662739 0.525717 0.513137 O\n0.789930 0.371514 0.951655 O\n0.710070 0.871514 0.048345 O\n0.289930 0.628486 0.548345 O\n0.210070 0.128486 0.451655 O\n0.210070 0.628486 0.048345 O\n0.289930 0.128486 0.951655 O\n0.710070 0.371514 0.451655 O\n0.789930 0.871514 0.548345 O\n0.775845 0.282917 0.591572 O\n0.724155 0.782917 0.408428 O\n0.275845 0.717083 0.908428 O\n0.224155 0.217083 0.091572 O\n0.224155 0.717083 0.408428 O\n0.275845 0.217083 0.591572 O\n0.724155 0.282917 0.091572 O\n0.775845 0.782917 0.908428 O\n0.737634 0.210623 0.926827 O\n0.762366 0.710623 0.073173 O\n0.237634 0.789377 0.573173 O\n0.262366 0.289377 0.426827 O\n0.262366 0.789377 0.073173 O\n0.237634 0.289377 0.926827 O\n0.762366 0.210623 0.426827 O\n0.737634 0.710623 0.573173 O\n0.621625 0.245007 0.528319 O\n0.878375 0.745007 0.471681 O\n0.121625 0.754993 0.971681 O\n0.378375 0.254993 0.028319 O\n0.378375 0.754993 0.471681 O\n0.121625 0.254993 0.528319 O\n0.878375 0.245007 0.028319 O\n0.621625 0.745007 0.971681 O\n0.973057 0.340770 0.523244 O\n0.526943 0.840770 0.476756 O\n0.473057 0.659230 0.976756 O\n0.026943 0.159230 0.023244 O\n0.026943 0.659230 0.476756 O\n0.473057 0.159230 0.523244 O\n0.526943 0.340770 0.023244 O\n0.973057 0.840770 0.976756 O\n0.523238 0.167603 0.976755 O\n0.976762 0.667603 0.023245 O\n0.023238 0.832397 0.523245 O\n0.476762 0.332397 0.476755 O\n0.476762 0.832397 0.023245 O\n0.023238 0.332397 0.976755 O\n0.976762 0.167603 0.476755 O\n0.523238 0.667603 0.523245 O\n0.948789 0.207320 0.876048 O\n0.551211 0.707320 0.123952 O\n0.448789 0.792680 0.623952 O\n0.051211 0.292680 0.376048 O\n0.051211 0.792680 0.123952 O\n0.448789 0.292680 0.876048 O\n0.551211 0.207320 0.376048 O\n0.948789 0.707320 0.623952 O\n0.926673 0.266206 0.716017 O\n0.573327 0.766206 0.283983 O\n0.426673 0.733794 0.783983 O\n0.073327 0.233794 0.216017 O\n0.073327 0.733794 0.283983 O\n0.426673 0.233794 0.716017 O\n0.573327 0.266206 0.216017 O\n0.926673 0.766206 0.783983 O\n0.589807 0.223881 0.791996 O\n0.910193 0.723881 0.208004 O\n0.089807 0.776119 0.708004 O\n0.410193 0.276119 0.291996 O\n0.410193 0.776119 0.208004 O\n0.089807 0.276119 0.791996 O\n0.910193 0.223881 0.291996 O\n0.589807 0.723881 0.708004 O\n0.528626 0.375082 0.745529 O\n0.971374 0.875082 0.254471 O\n0.028626 0.624918 0.754471 O\n0.471374 0.124918 0.245529 O\n0.471374 0.624918 0.254471 O\n0.028626 0.124918 0.745529 O\n0.971374 0.375082 0.245529 O\n0.528626 0.875082 0.754471 O\n0.530391 0.023225 0.841060 O\n0.969609 0.523225 0.158940 O\n0.030391 0.976775 0.658940 O\n0.469609 0.476775 0.341060 O\n0.469609 0.976775 0.158940 O\n0.030391 0.476775 0.841060 O\n0.969609 0.023225 0.341060 O\n0.530391 0.523225 0.658940 O\n0.974422 0.480274 0.670472 O\n0.525578 0.980274 0.329528 O\n0.474422 0.519726 0.829528 O\n0.025578 0.019726 0.170472 O\n0.025578 0.519726 0.329528 O\n0.474422 0.019726 0.670472 O\n0.525578 0.480274 0.170472 O\n0.974422 0.980274 0.829528 O\n0.879142 0.053787 0.698689 O\n0.620858 0.553787 0.301311 O\n0.379142 0.946213 0.801311 O\n0.120858 0.446213 0.198689 O\n0.120858 0.946213 0.301311 O\n0.379142 0.446213 0.698689 O\n0.620858 0.053787 0.198689 O\n0.879142 0.553787 0.801311 O\n0.727980 0.084462 0.780252 O\n0.772020 0.584462 0.219748 O\n0.227980 0.915538 0.719748 O\n0.272020 0.415538 0.280252 O\n0.272020 0.915538 0.219748 O\n0.227980 0.415538 0.780252 O\n0.772020 0.084462 0.280252 O\n0.727980 0.584462 0.719748 O\n0.789144 0.416143 0.737851 O\n0.710856 0.916143 0.262149 O\n0.289144 0.583857 0.762149 O\n0.210856 0.083857 0.237851 O\n0.210856 0.583857 0.262149 O\n0.289144 0.083857 0.737851 O\n0.710856 0.416143 0.237851 O\n0.789144 0.916143 0.762149 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.8472077702781564,
"density_atomic": 0.0737894834139815,
"volume": 3035.6629378104153,
"volume_molar": 8.161245317593503,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1585.15707459,
"energy_per_atom": -7.076594082991072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.22907459,
"band_gap": 4.8441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 61
},
{
"id": "mp-1200608",
"created_at": "2022-09-04T14:43:12.455019Z",
"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 Sr\n0.215115 0.318853 0.500044 Sr\n0.784840 0.500044 0.181147 Sr\n0.966032 0.999956 0.318853 Sr\n0.465988 0.818853 0.000044 Sr\n0.784885 0.681147 0.499956 Sr\n0.797770 0.085128 0.568576 Al\n0.951474 0.414872 0.931424 Al\n0.866345 0.431424 0.585128 Al\n0.382898 0.068576 0.914872 Al\n0.202230 0.914872 0.431424 Al\n0.048526 0.585128 0.068576 Al\n0.133655 0.568576 0.414872 Al\n0.617102 0.931424 0.085128 Al\n0.373511 0.252893 0.749944 Al\n0.876348 0.247107 0.750056 Al\n0.623455 0.250056 0.752893 Al\n0.126404 0.249944 0.747107 Al\n0.626489 0.747107 0.250056 Al\n0.123652 0.752893 0.249944 Al\n0.376545 0.749944 0.247107 Al\n0.873596 0.750056 0.252893 Al\n0.369514 0.432804 0.580291 Al\n0.882609 0.067196 0.919709 Al\n0.449805 0.419709 0.932804 Al\n0.302318 0.080291 0.567196 Al\n0.630486 0.567196 0.419709 Al\n0.117391 0.932804 0.080291 Al\n0.550195 0.580291 0.067196 Al\n0.697682 0.919709 0.432804 Al\n0.770695 0.250000 0.250000 Al\n0.520695 0.750000 0.750000 Al\n0.229305 0.750000 0.750000 Al\n0.479305 0.250000 0.250000 Al\n0.980980 0.250000 0.250000 Al\n0.730980 0.750000 0.750000 Al\n0.019020 0.750000 0.750000 Al\n0.269020 0.250000 0.250000 Al\n0.111398 0.015615 0.506705 F\n0.133718 0.484385 0.993295 F\n0.118103 0.493295 0.515615 F\n0.627014 0.006705 0.984385 F\n0.888602 0.984385 0.493295 F\n0.866282 0.515615 0.006705 F\n0.881897 0.506705 0.484385 F\n0.372986 0.993295 0.015615 F\n0.612015 0.021993 0.506114 F\n0.640123 0.478007 0.993886 F\n0.618130 0.493886 0.521993 F\n0.134009 0.006114 0.978007 F\n0.387985 0.978007 0.493886 F\n0.359877 0.521993 0.006114 F\n0.381870 0.506114 0.478007 F\n0.865991 0.993886 0.021993 F\n0.735069 0.365385 0.202325 F\n0.802779 0.134615 0.297675 F\n0.437394 0.797675 0.865385 F\n0.600454 0.702325 0.634615 F\n0.264931 0.634615 0.797675 F\n0.197221 0.865385 0.702325 F\n0.562606 0.202325 0.134615 F\n0.399546 0.297675 0.365385 F\n0.821576 0.281352 0.326983 F\n0.929911 0.218648 0.173017 F\n0.648559 0.673017 0.781352 F\n0.602928 0.826983 0.718648 F\n0.178424 0.718648 0.673017 F\n0.070089 0.781352 0.826983 F\n0.351441 0.326983 0.218648 F\n0.397072 0.173017 0.281352 F\n0.988352 0.292569 0.341966 F\n0.122887 0.207431 0.158034 F\n0.830318 0.658034 0.792569 F\n0.780921 0.841966 0.707431 F\n0.011648 0.707431 0.658034 F\n0.877113 0.792569 0.841966 F\n0.169682 0.341966 0.207431 F\n0.219079 0.158034 0.292569 F\n0.628871 0.291701 0.341086 F\n0.761658 0.208299 0.158914 F\n0.469957 0.658914 0.791701 F\n0.420572 0.841086 0.708299 F\n0.371129 0.708299 0.658914 F\n0.238342 0.791701 0.841086 F\n0.530043 0.341086 0.208299 F\n0.579428 0.158914 0.291701 F\n0.715152 0.148946 0.498220 F\n0.862318 0.351054 0.001780 F\n0.713372 0.501780 0.648946 F\n0.364098 0.998220 0.851054 F\n0.284848 0.851054 0.501780 F\n0.137682 0.648946 0.998220 F\n0.286628 0.498220 0.351054 F\n0.635902 0.001780 0.148946 F\n0.886581 0.150161 0.500471 F\n0.037212 0.349839 0.999529 F\n0.887051 0.499529 0.650161 F\n0.536741 0.000471 0.849839 F\n0.113419 0.849839 0.499529 F\n0.962788 0.650161 0.000471 F\n0.112949 0.500471 0.349839 F\n0.463259 0.999529 0.150161 F\n0.962855 0.181175 0.641112 F\n0.285143 0.318825 0.858888 F\n0.103967 0.358888 0.681175 F\n0.644030 0.141112 0.818825 F\n0.037145 0.818825 0.358888 F\n0.714857 0.681175 0.141112 F\n0.896033 0.641112 0.318825 F\n0.355969 0.858888 0.181175 F\n0.463160 0.186050 0.641450 F\n0.790660 0.313950 0.858550 F\n0.604610 0.358550 0.686050 F\n0.149210 0.141450 0.813950 F\n0.536841 0.813950 0.358550 F\n0.209340 0.686050 0.141450 F\n0.395390 0.641450 0.313950 F\n0.850790 0.858550 0.186050 F\n0.704513 0.193848 0.640540 F\n0.038900 0.306152 0.859460 F\n0.845053 0.359460 0.693848 F\n0.398361 0.140540 0.806152 F\n0.295487 0.806152 0.359460 F\n0.961100 0.693848 0.140540 F\n0.154947 0.640540 0.306152 F\n0.601639 0.859460 0.193848 F\n0.520009 0.352779 0.531365 F\n0.904152 0.147221 0.968635 F\n0.551374 0.468635 0.852779 F\n0.372788 0.031365 0.647221 F\n0.479991 0.647221 0.468635 F\n0.095848 0.852779 0.031365 F\n0.448626 0.531365 0.147221 F\n0.627212 0.968635 0.352779 F\n0.347318 0.350412 0.536300 F\n0.734031 0.149588 0.963700 F\n0.383619 0.463700 0.850412 F\n0.197730 0.036300 0.649588 F\n0.652682 0.649588 0.463700 F\n0.265969 0.850412 0.036300 F\n0.616381 0.536300 0.149588 F\n0.802270 0.963700 0.350412 F\n0.844388 0.353538 0.533756 F\n0.231682 0.146462 0.966244 F\n0.878144 0.466244 0.853538 F\n0.697926 0.033756 0.646462 F\n0.155612 0.646462 0.466244 F\n0.768318 0.853538 0.033756 F\n0.121856 0.533756 0.146462 F\n0.302074 0.966244 0.353538 F\n0.249202 0.254249 0.747938 F\n0.751389 0.245751 0.752062 F\n0.497140 0.252062 0.754249 F\n0.003451 0.247938 0.745751 F\n0.750798 0.745751 0.252062 F\n0.248611 0.754249 0.247938 F\n0.502860 0.747938 0.245751 F\n0.996549 0.752062 0.254249 F\n0.349686 0.365014 0.692678 F\n0.907378 0.134986 0.807322 F\n0.542363 0.307322 0.865014 F\n0.214700 0.192678 0.634986 F\n0.650314 0.634986 0.307322 F\n0.092622 0.865014 0.192678 F\n0.457637 0.692678 0.134986 F\n0.785300 0.807322 0.365014 F\n0.216665 0.503892 0.641170 F\n0.861727 0.996108 0.858830 F\n0.357835 0.358830 0.003893 F\n0.220558 0.141170 0.496107 F\n0.783335 0.496107 0.358830 F\n0.138273 0.003893 0.141170 F\n0.642165 0.641170 0.996108 F\n0.779442 0.858830 0.503892 F\n0.388967 0.505991 0.639159 F\n0.034117 0.994009 0.860841 F\n0.528126 0.360841 0.005991 F\n0.394958 0.139159 0.494009 F\n0.611033 0.494009 0.360841 F\n0.965883 0.005991 0.139159 F\n0.471874 0.639159 0.994009 F\n0.605042 0.860841 0.505991 F\n0.134887 0.962395 0.349735 F\n0.947016 0.537605 0.150265 F\n0.984622 0.650265 0.462395 F\n0.597282 0.849735 0.037605 F\n0.865113 0.037605 0.650265 F\n0.052984 0.462395 0.849735 F\n0.015378 0.349735 0.537605 F\n0.402718 0.150265 0.962395 F\n0.050767 0.634924 0.798281 F\n0.983971 0.865076 0.701719 F\n0.349048 0.201719 0.134924 F\n0.185691 0.298281 0.365076 F\n0.949233 0.365076 0.201719 F\n0.016029 0.134924 0.298281 F\n0.650952 0.798281 0.865076 F\n0.814309 0.701719 0.634924 F\n",
"nsites": 224,
"nelements": 3,
"elements": [
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.7523684394986296,
"density_atomic": 0.07547037256887097,
"volume": 2968.0521292721505,
"volume_molar": 7.979476654238662,
"formula_full": "Sr32 Al32 F160",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -1386.03956576,
"energy_per_atom": -6.187676632857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1312.11956576,
"band_gap": 7.1379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.105000Z",
"spacegroup": 88
},
{
"id": "mp-1203798",
"created_at": "2022-09-04T14:46:24.100452Z",
"structure_string": "Cu8 P16 H144 C48 Cl8\n1.0\n14.083640 -0.000000 0.000000\n0.000000 14.083640 -0.000000\n0.000000 -0.000000 14.083640\nCu P H C Cl\n8 16 144 48 8\ndirect\n0.956380 0.456380 0.043620 Cu\n0.456380 0.043620 0.956380 Cu\n0.043620 0.956380 0.456380 Cu\n0.543620 0.543620 0.543620 Cu\n0.634006 0.134006 0.365994 Cu\n0.134006 0.365994 0.634006 Cu\n0.365994 0.634006 0.134006 Cu\n0.865994 0.865994 0.865994 Cu\n0.050245 0.550245 0.949755 P\n0.550245 0.949755 0.050245 P\n0.949755 0.050245 0.550245 P\n0.449755 0.449755 0.449755 P\n0.026669 0.437746 0.189262 P\n0.810738 0.526669 0.062254 P\n0.937746 0.310738 0.973331 P\n0.526669 0.062254 0.810738 P\n0.310738 0.973331 0.937746 P\n0.437746 0.189262 0.026669 P\n0.973331 0.937746 0.310738 P\n0.189262 0.026669 0.437746 P\n0.062254 0.810738 0.526669 P\n0.473331 0.562254 0.689262 P\n0.689262 0.473331 0.562254 P\n0.562254 0.689262 0.473331 P\n0.060077 0.621852 0.792977 H\n0.207023 0.560077 0.878148 H\n0.121852 0.707023 0.939923 H\n0.560077 0.878148 0.207023 H\n0.707023 0.939923 0.121852 H\n0.621852 0.792977 0.060077 H\n0.939923 0.121852 0.707023 H\n0.792977 0.060077 0.621852 H\n0.878148 0.207023 0.560077 H\n0.439923 0.378148 0.292977 H\n0.292977 0.439923 0.378148 H\n0.378148 0.292977 0.439923 H\n0.939803 0.614071 0.831595 H\n0.168405 0.439803 0.885929 H\n0.114071 0.668405 0.060197 H\n0.439803 0.885929 0.168405 H\n0.668405 0.060197 0.114071 H\n0.614071 0.831595 0.939803 H\n0.060197 0.114071 0.668405 H\n0.831595 0.939803 0.614071 H\n0.885929 0.168405 0.439803 H\n0.560197 0.385929 0.331595 H\n0.331595 0.560197 0.385929 H\n0.385929 0.331595 0.560197 H\n0.000110 0.510969 0.788190 H\n0.211810 0.500110 0.989031 H\n0.010969 0.711810 0.999890 H\n0.500110 0.989031 0.211810 H\n0.711810 0.999890 0.010969 H\n0.510969 0.788190 0.000110 H\n0.999890 0.010969 0.711810 H\n0.788190 0.000110 0.510969 H\n0.989031 0.211810 0.500110 H\n0.499890 0.489031 0.288190 H\n0.288190 0.499890 0.489031 H\n0.489031 0.288190 0.499890 H\n0.972864 0.279371 0.234449 H\n0.765551 0.472864 0.220629 H\n0.779371 0.265551 0.027136 H\n0.472864 0.220629 0.765551 H\n0.265551 0.027136 0.779371 H\n0.279371 0.234449 0.972864 H\n0.027136 0.779371 0.265551 H\n0.234449 0.972864 0.279371 H\n0.220629 0.765551 0.472864 H\n0.527136 0.720629 0.734449 H\n0.734449 0.527136 0.720629 H\n0.720629 0.734449 0.527136 H\n0.904324 0.368531 0.290698 H\n0.709302 0.404324 0.131469 H\n0.868531 0.209302 0.095676 H\n0.404324 0.131469 0.709302 H\n0.209302 0.095676 0.868531 H\n0.368531 0.290698 0.904324 H\n0.095676 0.868531 0.209302 H\n0.290698 0.904324 0.368531 H\n0.131469 0.709302 0.404324 H\n0.595676 0.631469 0.790698 H\n0.790698 0.595676 0.631469 H\n0.631469 0.790698 0.595676 H\n0.020226 0.342593 0.334436 H\n0.665564 0.520226 0.157407 H\n0.842593 0.165564 0.979774 H\n0.520226 0.157407 0.665564 H\n0.165564 0.979774 0.842593 H\n0.342593 0.334436 0.020226 H\n0.979774 0.842593 0.165564 H\n0.334436 0.020226 0.342593 H\n0.157407 0.665564 0.520226 H\n0.479774 0.657407 0.834436 H\n0.834436 0.479774 0.657407 H\n0.657407 0.834436 0.479774 H\n0.062939 0.601700 0.233471 H\n0.766529 0.562940 0.898300 H\n0.101700 0.266529 0.937060 H\n0.562940 0.898300 0.766529 H\n0.266529 0.937060 0.101700 H\n0.601700 0.233471 0.062939 H\n0.937060 0.101700 0.266529 H\n0.233471 0.062939 0.601700 H\n0.898300 0.766529 0.562940 H\n0.437061 0.398300 0.733471 H\n0.733471 0.437061 0.398300 H\n0.398300 0.733471 0.437061 H\n0.072520 0.523310 0.333124 H\n0.666876 0.572520 0.976690 H\n0.023310 0.166876 0.927480 H\n0.572520 0.976690 0.666876 H\n0.166876 0.927480 0.023310 H\n0.523310 0.333124 0.072520 H\n0.927480 0.023310 0.166876 H\n0.333124 0.072520 0.523310 H\n0.976690 0.666876 0.572520 H\n0.427480 0.476690 0.833124 H\n0.833124 0.427480 0.476690 H\n0.476690 0.833124 0.427480 H\n0.958363 0.558451 0.291735 H\n0.708265 0.458363 0.941549 H\n0.058451 0.208265 0.041637 H\n0.458363 0.941549 0.708265 H\n0.208265 0.041637 0.058451 H\n0.558451 0.291735 0.958363 H\n0.041637 0.058451 0.208265 H\n0.291735 0.958363 0.558451 H\n0.941549 0.708265 0.458363 H\n0.541637 0.441549 0.791735 H\n0.791735 0.541637 0.441549 H\n0.441549 0.791735 0.541637 H\n0.195760 0.450591 0.148799 H\n0.851201 0.695760 0.049409 H\n0.950591 0.351201 0.804240 H\n0.695760 0.049409 0.851201 H\n0.351201 0.804240 0.950591 H\n0.450591 0.148799 0.195760 H\n0.804240 0.950591 0.351201 H\n0.148799 0.195760 0.450591 H\n0.049409 0.851201 0.695760 H\n0.304240 0.549409 0.648799 H\n0.648799 0.304240 0.549409 H\n0.549409 0.648799 0.304240 H\n0.159576 0.329885 0.163072 H\n0.836928 0.659576 0.170115 H\n0.829885 0.336928 0.840424 H\n0.659576 0.170115 0.836928 H\n0.336928 0.840424 0.829885 H\n0.329885 0.163072 0.159576 H\n0.840424 0.829885 0.336928 H\n0.163072 0.159576 0.329885 H\n0.170115 0.836928 0.659576 H\n0.340424 0.670115 0.663072 H\n0.663072 0.340424 0.670115 H\n0.670115 0.663072 0.340424 H\n0.178226 0.403338 0.264925 H\n0.735075 0.678226 0.096662 H\n0.903338 0.235075 0.821774 H\n0.678226 0.096662 0.735075 H\n0.235075 0.821774 0.903338 H\n0.403338 0.264925 0.178226 H\n0.821774 0.903338 0.235075 H\n0.264925 0.178226 0.403338 H\n0.096662 0.735075 0.678226 H\n0.321774 0.596662 0.764925 H\n0.764925 0.321774 0.596662 H\n0.596662 0.764925 0.321774 H\n0.008128 0.576560 0.829502 C\n0.170498 0.508128 0.923440 C\n0.076560 0.670498 0.991872 C\n0.508128 0.923440 0.170498 C\n0.670498 0.991872 0.076560 C\n0.576560 0.829502 0.008128 C\n0.991872 0.076560 0.670498 C\n0.829502 0.008128 0.576560 C\n0.923440 0.170498 0.508128 C\n0.491872 0.423440 0.329502 C\n0.329502 0.491872 0.423440 C\n0.423440 0.329502 0.491872 C\n0.976796 0.348588 0.269971 C\n0.730029 0.476796 0.151412 C\n0.848588 0.230029 0.023204 C\n0.476796 0.151412 0.730029 C\n0.230029 0.023204 0.848588 C\n0.348588 0.269971 0.976796 C\n0.023204 0.848588 0.230029 C\n0.269971 0.976796 0.348588 C\n0.151412 0.730029 0.476796 C\n0.523204 0.651412 0.769971 C\n0.769971 0.523204 0.651412 C\n0.651412 0.769971 0.523204 C\n0.030988 0.540456 0.269394 C\n0.730606 0.530988 0.959544 C\n0.040456 0.230606 0.969012 C\n0.530988 0.959544 0.730606 C\n0.230606 0.969012 0.040456 C\n0.540456 0.269394 0.030988 C\n0.969012 0.040456 0.230606 C\n0.269394 0.030988 0.540456 C\n0.959544 0.730606 0.530988 C\n0.469012 0.459544 0.769394 C\n0.769394 0.469012 0.459544 C\n0.459544 0.769394 0.469012 C\n0.152149 0.402176 0.191480 C\n0.808520 0.652149 0.097824 C\n0.902176 0.308520 0.847851 C\n0.652149 0.097824 0.808520 C\n0.308520 0.847851 0.902176 C\n0.402176 0.191480 0.152149 C\n0.847851 0.902176 0.308520 C\n0.191480 0.152149 0.402176 C\n0.097824 0.808520 0.652149 C\n0.347851 0.597824 0.691480 C\n0.691480 0.347851 0.597824 C\n0.597824 0.691480 0.347851 C\n0.547857 0.047857 0.452143 Cl\n0.047857 0.452143 0.547857 Cl\n0.452143 0.547857 0.047857 Cl\n0.952143 0.952143 0.952143 Cl\n0.720200 0.220200 0.279800 Cl\n0.220200 0.279800 0.720200 Cl\n0.279800 0.720200 0.220200 Cl\n0.779800 0.779800 0.779800 Cl\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Cu",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-P",
"density": 1.1943560734216816,
"density_atomic": 0.08018687199990304,
"volume": 2793.474722399333,
"volume_molar": 7.5101330302637095,
"formula_full": "Cu8 P16 H144 C48 Cl8",
"formula_reduced": "CuP2H18C6Cl",
"formula_anonymous": "ABC2D6E18",
"energy": -1123.08974827,
"energy_per_atom": -5.0137935190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1118.17774827,
"band_gap": 2.9917,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.007549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.741000Z",
"spacegroup": 198
},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 B\n0.871977 0.346676 0.696546 B\n0.414738 0.690942 0.070474 B\n0.894320 0.690942 0.429526 B\n0.585262 0.309058 0.929526 B\n0.105680 0.309058 0.570474 B\n0.737895 0.489305 0.173651 B\n0.772799 0.489305 0.326349 B\n0.262105 0.510695 0.826349 B\n0.227201 0.510695 0.673651 B\n0.622296 0.381219 0.338303 B\n0.996485 0.381219 0.161697 B\n0.377704 0.618781 0.661697 B\n0.003515 0.618781 0.838303 B\n0.473754 0.368187 0.396077 B\n0.158059 0.368187 0.103923 B\n0.526246 0.631813 0.603923 B\n0.841941 0.631813 0.896077 B\n0.496308 0.007384 0.250000 B\n0.503692 0.992616 0.750000 B\n0.368243 0.088012 0.319863 B\n0.543745 0.088012 0.180137 B\n0.631757 0.911988 0.680137 B\n0.456255 0.911988 0.819863 B\n0.442949 0.937864 0.178814 B\n0.619187 0.937864 0.321186 B\n0.557051 0.062136 0.821186 B\n0.380813 0.062136 0.678814 B\n0.097709 0.094537 0.439296 B\n0.807754 0.094537 0.060704 B\n0.902291 0.905463 0.560704 B\n0.192246 0.905463 0.939296 B\n0.821614 0.844414 0.493348 B\n0.333972 0.844414 0.006652 B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
"formula_anonymous": "AB6C18D29E58",
"energy": -1642.10337562,
"energy_per_atom": -7.330818641160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1561.48737562,
"band_gap": 3.8247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-1198287",
"created_at": "2022-09-04T14:43:14.995889Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n14.460154 0.000000 0.000000\n0.000000 14.460154 0.000000\n0.000000 0.000000 14.460154\nNa Zn P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.248541 0.751459 0.251459 Na\n0.751459 0.251459 0.248541 Na\n0.251459 0.248541 0.751459 Na\n0.748541 0.748541 0.748541 Na\n0.751459 0.248541 0.748541 Na\n0.248541 0.748541 0.751459 Na\n0.748541 0.751459 0.248541 Na\n0.251459 0.251459 0.251459 Na\n0.368882 0.631118 0.131118 Zn\n0.631118 0.131118 0.368882 Zn\n0.131118 0.368882 0.631118 Zn\n0.868882 0.868882 0.868882 Zn\n0.631118 0.368882 0.868882 Zn\n0.368882 0.868882 0.631118 Zn\n0.868882 0.631118 0.368882 Zn\n0.131118 0.131118 0.131118 Zn\n0.121802 0.878198 0.378198 Zn\n0.878198 0.378198 0.121802 Zn\n0.378198 0.121802 0.878198 Zn\n0.621802 0.621802 0.621802 Zn\n0.878198 0.121802 0.621802 Zn\n0.121802 0.621802 0.878198 Zn\n0.621802 0.878198 0.121802 Zn\n0.378198 0.378198 0.378198 Zn\n0.021597 0.525838 0.242222 P\n0.978403 0.025838 0.257778 P\n0.478403 0.474162 0.742222 P\n0.521597 0.974162 0.757778 P\n0.242222 0.021597 0.525838 P\n0.257778 0.978403 0.025838 P\n0.742222 0.478403 0.474162 P\n0.757778 0.521597 0.974162 P\n0.525838 0.242222 0.021597 P\n0.025838 0.257778 0.978403 P\n0.474162 0.742222 0.478403 P\n0.974162 0.757778 0.521597 P\n0.978403 0.474162 0.757778 P\n0.021597 0.974162 0.742222 P\n0.521597 0.525838 0.257778 P\n0.478403 0.025838 0.242222 P\n0.757778 0.978403 0.474162 P\n0.742222 0.021597 0.974162 P\n0.257778 0.521597 0.525838 P\n0.242222 0.478403 0.025838 P\n0.474162 0.757778 0.978403 P\n0.974162 0.742222 0.021597 P\n0.525838 0.257778 0.521597 P\n0.025838 0.242222 0.478403 P\n0.011939 0.729733 0.224600 P\n0.988061 0.229733 0.275400 P\n0.488061 0.270267 0.724600 P\n0.511939 0.770267 0.775400 P\n0.224600 0.011939 0.729733 P\n0.275400 0.988061 0.229733 P\n0.724600 0.488061 0.270267 P\n0.775400 0.511939 0.770267 P\n0.729733 0.224600 0.011939 P\n0.229733 0.275400 0.988061 P\n0.270267 0.724600 0.488061 P\n0.770267 0.775400 0.511939 P\n0.988061 0.270267 0.775400 P\n0.011939 0.770267 0.724600 P\n0.511939 0.729733 0.275400 P\n0.488061 0.229733 0.224600 P\n0.775400 0.988061 0.270267 P\n0.724600 0.011939 0.770267 P\n0.275400 0.511939 0.729733 P\n0.224600 0.488061 0.229733 P\n0.270267 0.775400 0.988061 P\n0.770267 0.724600 0.011939 P\n0.729733 0.275400 0.511939 P\n0.229733 0.224600 0.488061 P\n0.378404 0.986502 0.272625 O\n0.621596 0.486502 0.227375 O\n0.121596 0.013498 0.772625 O\n0.878404 0.513498 0.727375 O\n0.272625 0.378404 0.986502 O\n0.227375 0.621596 0.486502 O\n0.772625 0.121596 0.013498 O\n0.727375 0.878404 0.513498 O\n0.986502 0.272625 0.378404 O\n0.486502 0.227375 0.621596 O\n0.013498 0.772625 0.121596 O\n0.513498 0.727375 0.878404 O\n0.621596 0.013498 0.727375 O\n0.378404 0.513498 0.772625 O\n0.878404 0.986502 0.227375 O\n0.121596 0.486502 0.272625 O\n0.727375 0.621596 0.013498 O\n0.772625 0.378404 0.513498 O\n0.227375 0.878404 0.986502 O\n0.272625 0.121596 0.486502 O\n0.013498 0.727375 0.621596 O\n0.513498 0.772625 0.378404 O\n0.986502 0.227375 0.878404 O\n0.486502 0.272625 0.121596 O\n0.467169 0.532251 0.169479 O\n0.532831 0.032251 0.330521 O\n0.032831 0.467749 0.669479 O\n0.967169 0.967749 0.830521 O\n0.169479 0.467169 0.532251 O\n0.330521 0.532831 0.032251 O\n0.669479 0.032831 0.467749 O\n0.830521 0.967169 0.967749 O\n0.532251 0.169479 0.467169 O\n0.032251 0.330521 0.532831 O\n0.467749 0.669479 0.032831 O\n0.967749 0.830521 0.967169 O\n0.532831 0.467749 0.830521 O\n0.467169 0.967749 0.669479 O\n0.967169 0.532251 0.330521 O\n0.032831 0.032251 0.169479 O\n0.830521 0.532831 0.467749 O\n0.669479 0.467169 0.967749 O\n0.330521 0.967169 0.532251 O\n0.169479 0.032831 0.032251 O\n0.467749 0.830521 0.532831 O\n0.967749 0.669479 0.467169 O\n0.532251 0.330521 0.967169 O\n0.032251 0.169479 0.032831 O\n0.016579 0.972579 0.337974 O\n0.983421 0.472579 0.162026 O\n0.483421 0.027421 0.837974 O\n0.516579 0.527421 0.662026 O\n0.337974 0.016579 0.972579 O\n0.162026 0.983421 0.472579 O\n0.837974 0.483421 0.027421 O\n0.662026 0.516579 0.527421 O\n0.972579 0.337974 0.016579 O\n0.472579 0.162026 0.983421 O\n0.027421 0.837974 0.483421 O\n0.527421 0.662026 0.516579 O\n0.983421 0.027421 0.662026 O\n0.016579 0.527421 0.837974 O\n0.516579 0.972579 0.162026 O\n0.483421 0.472579 0.337974 O\n0.662026 0.983421 0.027421 O\n0.837974 0.016579 0.527421 O\n0.162026 0.516579 0.972579 O\n0.337974 0.483421 0.472579 O\n0.027421 0.662026 0.983421 O\n0.527421 0.837974 0.016579 O\n0.972579 0.162026 0.516579 O\n0.472579 0.337974 0.483421 O\n0.414618 0.724699 0.238042 O\n0.585382 0.224699 0.261958 O\n0.085382 0.275301 0.738042 O\n0.914618 0.775301 0.761958 O\n0.238042 0.414618 0.724699 O\n0.261958 0.585382 0.224699 O\n0.738042 0.085382 0.275301 O\n0.761958 0.914618 0.775301 O\n0.724699 0.238042 0.414618 O\n0.224699 0.261958 0.585382 O\n0.275301 0.738042 0.085382 O\n0.775301 0.761958 0.914618 O\n0.585382 0.275301 0.761958 O\n0.414618 0.775301 0.738042 O\n0.914618 0.724699 0.261958 O\n0.085382 0.224699 0.238042 O\n0.761958 0.585382 0.275301 O\n0.738042 0.414618 0.775301 O\n0.261958 0.914618 0.724699 O\n0.238042 0.085382 0.224699 O\n0.275301 0.761958 0.585382 O\n0.775301 0.738042 0.414618 O\n0.724699 0.261958 0.914618 O\n0.224699 0.238042 0.085382 O\n0.085138 0.780563 0.276671 O\n0.914862 0.280563 0.223329 O\n0.414862 0.219437 0.776671 O\n0.585138 0.719437 0.723329 O\n0.276671 0.085138 0.780563 O\n0.223329 0.914862 0.280563 O\n0.776671 0.414862 0.219437 O\n0.723329 0.585138 0.719437 O\n0.780563 0.276671 0.085138 O\n0.280563 0.223329 0.914862 O\n0.219437 0.776671 0.414862 O\n0.719437 0.723329 0.585138 O\n0.914862 0.219437 0.723329 O\n0.085138 0.719437 0.776671 O\n0.585138 0.780563 0.223329 O\n0.414862 0.280563 0.276671 O\n0.723329 0.914862 0.219437 O\n0.776671 0.085138 0.719437 O\n0.223329 0.585138 0.780563 O\n0.276671 0.414862 0.280563 O\n0.219437 0.723329 0.914862 O\n0.719437 0.776671 0.085138 O\n0.780563 0.223329 0.585138 O\n0.280563 0.276671 0.414862 O\n0.049931 0.626647 0.203157 O\n0.950069 0.126647 0.296843 O\n0.450069 0.373353 0.703157 O\n0.549931 0.873353 0.796843 O\n0.203157 0.049931 0.626647 O\n0.296843 0.950069 0.126647 O\n0.703157 0.450069 0.373353 O\n0.796843 0.549931 0.873353 O\n0.626647 0.203157 0.049931 O\n0.126647 0.296843 0.950069 O\n0.373353 0.703157 0.450069 O\n0.873353 0.796843 0.549931 O\n0.950069 0.373353 0.796843 O\n0.049931 0.873353 0.703157 O\n0.549931 0.626647 0.296843 O\n0.450069 0.126647 0.203157 O\n0.796843 0.950069 0.373353 O\n0.703157 0.049931 0.873353 O\n0.296843 0.549931 0.626647 O\n0.203157 0.450069 0.126647 O\n0.373353 0.796843 0.950069 O\n0.873353 0.703157 0.049931 O\n0.626647 0.296843 0.549931 O\n0.126647 0.203157 0.450069 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.858603716563257,
"density_atomic": 0.07408482574837984,
"volume": 3023.5611373480033,
"volume_molar": 8.12871016320329,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1584.78158808,
"energy_per_atom": -7.074917803928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1485.85358808,
"band_gap": 4.8261,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.956000Z",
"spacegroup": 205
},
{
"id": "mp-1200474",
"created_at": "2022-09-04T14:48:28.902567Z",
"structure_string": "B16 P64 H48 O96\n1.0\n9.078574 0.000000 0.000000\n0.000000 16.343838 0.000000\n0.000000 0.000000 24.551940\nB P H O\n16 64 48 96\ndirect\n0.273727 0.224959 0.296676 B\n0.773727 0.275041 0.703324 B\n0.726273 0.724959 0.203324 B\n0.226273 0.775041 0.796676 B\n0.726273 0.775041 0.703324 B\n0.226273 0.724959 0.296676 B\n0.273727 0.275041 0.796676 B\n0.773727 0.224959 0.203324 B\n0.711399 0.924662 0.469471 B\n0.211399 0.575338 0.530529 B\n0.288601 0.424662 0.030529 B\n0.788601 0.075338 0.969471 B\n0.288601 0.075338 0.530529 B\n0.788601 0.424662 0.469471 B\n0.711399 0.575338 0.969471 B\n0.211399 0.924662 0.030529 B\n0.800260 0.011369 0.432347 P\n0.300260 0.488631 0.567653 P\n0.199740 0.511369 0.067653 P\n0.699740 0.988631 0.932347 P\n0.199740 0.988631 0.567653 P\n0.699740 0.511369 0.432347 P\n0.800260 0.488631 0.932347 P\n0.300260 0.011369 0.067653 P\n0.159661 0.133454 0.313614 P\n0.659661 0.366546 0.686386 P\n0.840339 0.633454 0.186386 P\n0.340339 0.866546 0.813614 P\n0.840339 0.866546 0.686386 P\n0.340339 0.633454 0.313614 P\n0.159661 0.366546 0.813614 P\n0.659661 0.133454 0.186386 P\n0.161364 0.966587 0.262204 P\n0.661364 0.533413 0.737796 P\n0.838636 0.466587 0.237796 P\n0.338636 0.033413 0.762204 P\n0.838636 0.033413 0.737796 P\n0.338636 0.466587 0.262204 P\n0.161364 0.533413 0.762204 P\n0.661364 0.966587 0.237796 P\n0.013036 0.905217 0.367654 P\n0.513036 0.594783 0.632346 P\n0.986964 0.405217 0.132346 P\n0.486964 0.094783 0.867654 P\n0.986964 0.094783 0.632346 P\n0.486964 0.405217 0.367654 P\n0.013036 0.594783 0.867654 P\n0.513036 0.905217 0.132346 P\n0.877955 0.176178 0.481315 P\n0.377955 0.323822 0.518685 P\n0.122045 0.676178 0.018685 P\n0.622045 0.823822 0.981315 P\n0.122045 0.823822 0.518685 P\n0.622045 0.676178 0.481315 P\n0.877955 0.323822 0.981315 P\n0.377955 0.176178 0.018685 P\n0.926836 0.236675 0.364215 P\n0.426836 0.263325 0.635785 P\n0.073164 0.736675 0.135785 P\n0.573164 0.763325 0.864215 P\n0.073164 0.763325 0.635785 P\n0.573164 0.736675 0.364215 P\n0.926836 0.263325 0.864215 P\n0.426836 0.236675 0.135785 P\n0.311505 0.988979 0.368012 P\n0.811505 0.511021 0.631988 P\n0.688495 0.488979 0.131988 P\n0.188495 0.011021 0.868012 P\n0.688495 0.011021 0.631988 P\n0.188495 0.488979 0.368012 P\n0.311505 0.511021 0.868012 P\n0.811505 0.988979 0.131988 P\n0.632827 0.165665 0.402098 P\n0.132827 0.334335 0.597902 P\n0.367173 0.665665 0.097902 P\n0.867173 0.834335 0.902098 P\n0.367173 0.834335 0.597902 P\n0.867173 0.665665 0.402098 P\n0.632827 0.334335 0.902098 P\n0.132827 0.165665 0.097902 P\n0.812097 0.885452 0.489014 H\n0.312097 0.614548 0.510986 H\n0.187903 0.385452 0.010986 H\n0.687903 0.114548 0.989014 H\n0.187903 0.114548 0.510986 H\n0.687903 0.385452 0.489014 H\n0.812097 0.614548 0.989014 H\n0.312097 0.885452 0.010986 H\n0.644411 0.889189 0.433566 H\n0.144411 0.610811 0.566434 H\n0.355589 0.389189 0.066434 H\n0.855589 0.110811 0.933566 H\n0.355589 0.110811 0.566434 H\n0.855589 0.389189 0.433566 H\n0.644411 0.610811 0.933566 H\n0.144411 0.889189 0.066434 H\n0.395473 0.198399 0.286326 H\n0.895473 0.301601 0.713674 H\n0.604527 0.698399 0.213674 H\n0.104527 0.801601 0.786326 H\n0.604527 0.801601 0.713674 H\n0.104527 0.698399 0.286326 H\n0.395473 0.301601 0.786326 H\n0.895473 0.198399 0.213674 H\n0.268627 0.260829 0.340341 H\n0.768627 0.239171 0.659659 H\n0.731373 0.760829 0.159659 H\n0.231373 0.739171 0.840341 H\n0.731373 0.739171 0.659659 H\n0.231373 0.760829 0.340341 H\n0.268627 0.239171 0.840341 H\n0.768627 0.260829 0.159659 H\n0.631753 0.957805 0.502610 H\n0.131753 0.542195 0.497390 H\n0.368247 0.457805 0.997390 H\n0.868247 0.042195 0.002610 H\n0.368247 0.042195 0.497390 H\n0.868247 0.457805 0.502610 H\n0.631753 0.542195 0.002610 H\n0.131753 0.957805 0.997390 H\n0.210925 0.260402 0.259952 H\n0.710925 0.239598 0.740048 H\n0.789075 0.760402 0.240048 H\n0.289075 0.739598 0.759952 H\n0.789075 0.739598 0.740048 H\n0.289075 0.760402 0.259952 H\n0.210925 0.239598 0.759952 H\n0.710925 0.260402 0.240048 H\n0.307417 0.961530 0.302706 O\n0.807417 0.538470 0.697294 O\n0.692583 0.461530 0.197294 O\n0.192583 0.038470 0.802706 O\n0.692583 0.038470 0.697294 O\n0.192583 0.461530 0.302706 O\n0.307417 0.538470 0.802706 O\n0.807417 0.961530 0.197294 O\n0.686833 0.067525 0.398489 O\n0.186833 0.432475 0.601511 O\n0.313167 0.567525 0.101511 O\n0.813167 0.932475 0.898489 O\n0.313167 0.932475 0.601511 O\n0.813167 0.567525 0.398489 O\n0.686833 0.432475 0.898489 O\n0.186833 0.067525 0.101511 O\n0.031056 0.930743 0.302914 O\n0.531056 0.569257 0.697086 O\n0.968944 0.430743 0.197086 O\n0.468944 0.069257 0.802914 O\n0.968944 0.069257 0.697086 O\n0.468944 0.430743 0.302914 O\n0.031056 0.569257 0.802914 O\n0.531056 0.930743 0.197086 O\n0.175798 0.931938 0.392297 O\n0.675798 0.568062 0.607703 O\n0.824202 0.431938 0.107703 O\n0.324202 0.068062 0.892297 O\n0.824202 0.068062 0.607703 O\n0.324202 0.431938 0.392297 O\n0.175798 0.568062 0.892297 O\n0.675798 0.931938 0.107703 O\n0.752454 0.209502 0.360361 O\n0.252454 0.290498 0.639639 O\n0.247546 0.709502 0.139639 O\n0.747546 0.790498 0.860361 O\n0.247546 0.790498 0.639639 O\n0.747546 0.709502 0.360361 O\n0.752454 0.290498 0.860361 O\n0.252454 0.209502 0.139639 O\n0.966742 0.213897 0.428310 O\n0.466742 0.286103 0.571690 O\n0.033258 0.713897 0.071690 O\n0.533258 0.786103 0.928310 O\n0.033258 0.786103 0.571690 O\n0.533258 0.713897 0.428310 O\n0.966742 0.286103 0.928310 O\n0.466742 0.213897 0.071690 O\n0.995329 0.151623 0.334542 O\n0.495329 0.348377 0.665458 O\n0.004671 0.651623 0.165458 O\n0.504671 0.848377 0.834542 O\n0.004671 0.848377 0.665458 O\n0.504671 0.651623 0.334542 O\n0.995329 0.348377 0.834542 O\n0.495329 0.151623 0.165458 O\n0.227644 0.079898 0.362785 O\n0.727644 0.420102 0.637215 O\n0.772356 0.579898 0.137215 O\n0.272356 0.920102 0.862785 O\n0.772356 0.920102 0.637215 O\n0.272356 0.579898 0.362785 O\n0.227644 0.420102 0.862785 O\n0.727644 0.079898 0.137215 O\n0.130087 0.067931 0.265663 O\n0.630087 0.432069 0.734337 O\n0.869913 0.567931 0.234337 O\n0.369913 0.932069 0.765663 O\n0.869913 0.932069 0.734337 O\n0.369913 0.567931 0.265663 O\n0.130087 0.432069 0.765663 O\n0.630087 0.067931 0.234337 O\n0.704488 0.190314 0.462009 O\n0.204488 0.309686 0.537991 O\n0.295512 0.690314 0.037991 O\n0.795512 0.809686 0.962009 O\n0.295512 0.809686 0.537991 O\n0.795512 0.690314 0.462009 O\n0.704488 0.309686 0.962009 O\n0.204488 0.190314 0.037991 O\n0.889928 0.074859 0.470123 O\n0.389928 0.425141 0.529877 O\n0.110072 0.574859 0.029877 O\n0.610072 0.925141 0.970123 O\n0.110072 0.925141 0.529877 O\n0.610072 0.574859 0.470123 O\n0.889928 0.425141 0.970123 O\n0.389928 0.074859 0.029877 O\n0.917483 0.988854 0.385771 O\n0.417483 0.511146 0.614229 O\n0.082517 0.488854 0.114229 O\n0.582517 0.011146 0.885771 O\n0.082517 0.011146 0.614229 O\n0.582517 0.488854 0.385771 O\n0.917483 0.511146 0.885771 O\n0.417483 0.988854 0.114229 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P",
"density": 1.7045867323454913,
"density_atomic": 0.06148802128096543,
"volume": 3642.9859887090347,
"volume_molar": 9.794006433354275,
"formula_full": "B16 P64 H48 O96",
"formula_reduced": "BP4(HO2)3",
"formula_anonymous": "AB3C4D6",
"energy": -1423.06744884,
"energy_per_atom": -6.352979682321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.52344884,
"band_gap": 4.364,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.671000Z",
"spacegroup": 61
},
{
"id": "mp-1202507",
"created_at": "2022-09-04T14:46:08.673426Z",
"structure_string": "Eu32 Al32 F160\n1.0\n0.000000 -0.000000 -14.544704\n-10.122256 10.122256 -7.272352\n10.122256 10.122256 -7.272352\nEu Al F\n32 32 160\ndirect\n0.047161 0.194149 0.467085 Eu\n0.208395 0.305851 0.032915 Eu\n0.014246 0.532915 0.694149 Eu\n0.741310 0.967085 0.805851 Eu\n0.952839 0.805851 0.532915 Eu\n0.791605 0.694149 0.967085 Eu\n0.985754 0.467085 0.305851 Eu\n0.258690 0.032915 0.194149 Eu\n0.539026 0.196820 0.466737 Eu\n0.702584 0.303180 0.033263 Eu\n0.505764 0.533263 0.696820 Eu\n0.235846 0.966737 0.803180 Eu\n0.460974 0.803180 0.533263 Eu\n0.297416 0.696820 0.966737 Eu\n0.494236 0.466737 0.303180 Eu\n0.764154 0.033263 0.196820 Eu\n0.713879 0.318513 0.503493 Eu\n0.035884 0.181487 0.996507 Eu\n0.717372 0.496507 0.818513 Eu\n0.532392 0.003493 0.681487 Eu\n0.286121 0.681487 0.496507 Eu\n0.964116 0.818513 0.003493 Eu\n0.282628 0.503493 0.181487 Eu\n0.467608 0.996507 0.318513 Eu\n0.214267 0.500305 0.819311 Eu\n0.033884 0.999695 0.680689 Eu\n0.533578 0.180689 0.000305 Eu\n0.214573 0.319311 0.499695 Eu\n0.785733 0.499695 0.180689 Eu\n0.966116 0.000305 0.319311 Eu\n0.466422 0.819311 0.999695 Eu\n0.785427 0.680689 0.500305 Eu\n0.796631 0.084853 0.569546 Al\n0.951030 0.415147 0.930454 Al\n0.866177 0.430454 0.584853 Al\n0.381484 0.069546 0.915147 Al\n0.203369 0.915147 0.430454 Al\n0.048970 0.584853 0.069546 Al\n0.133823 0.569546 0.415147 Al\n0.618516 0.930454 0.084853 Al\n0.374068 0.253160 0.749858 Al\n0.877087 0.246840 0.750142 Al\n0.623926 0.250142 0.753160 Al\n0.127228 0.249858 0.746840 Al\n0.625932 0.746840 0.250142 Al\n0.122913 0.753160 0.249858 Al\n0.376074 0.749858 0.246840 Al\n0.872772 0.750142 0.253160 Al\n0.368610 0.432927 0.580514 Al\n0.882051 0.067073 0.919486 Al\n0.449124 0.419486 0.932927 Al\n0.301537 0.080514 0.567073 Al\n0.631390 0.567073 0.419486 Al\n0.117949 0.932927 0.080514 Al\n0.550876 0.580514 0.067073 Al\n0.698463 0.919486 0.432927 Al\n0.770576 0.250000 0.250000 Al\n0.520576 0.750000 0.750000 Al\n0.229424 0.750000 0.750000 Al\n0.479424 0.250000 0.250000 Al\n0.980647 0.250000 0.250000 Al\n0.730647 0.750000 0.750000 Al\n0.019353 0.750000 0.750000 Al\n0.269353 0.250000 0.250000 Al\n0.112663 0.015971 0.505614 F\n0.134248 0.484029 0.994386 F\n0.118277 0.494386 0.515971 F\n0.628633 0.005614 0.984029 F\n0.887337 0.984029 0.494386 F\n0.865752 0.515971 0.005614 F\n0.881723 0.505614 0.484029 F\n0.371367 0.994386 0.015971 F\n0.612619 0.022297 0.505578 F\n0.640494 0.477703 0.994422 F\n0.618197 0.494422 0.522297 F\n0.134915 0.005578 0.977703 F\n0.387381 0.977703 0.494422 F\n0.359506 0.522297 0.005578 F\n0.381803 0.505578 0.477703 F\n0.865085 0.994422 0.022297 F\n0.736109 0.364369 0.200457 F\n0.800934 0.135631 0.299543 F\n0.436566 0.799543 0.864369 F\n0.600477 0.700457 0.635631 F\n0.263891 0.635631 0.799543 F\n0.199066 0.864369 0.700457 F\n0.563434 0.200457 0.135631 F\n0.399523 0.299543 0.364369 F\n0.821289 0.282671 0.325958 F\n0.929917 0.217329 0.174042 F\n0.647247 0.674042 0.782671 F\n0.603960 0.825958 0.717329 F\n0.178711 0.717329 0.674042 F\n0.070083 0.782671 0.825958 F\n0.352753 0.325958 0.217329 F\n0.396040 0.174042 0.282671 F\n0.987909 0.293832 0.341071 F\n0.122812 0.206168 0.158929 F\n0.828980 0.658929 0.793832 F\n0.781741 0.841071 0.706168 F\n0.012091 0.706168 0.658929 F\n0.877188 0.793832 0.841071 F\n0.171020 0.341071 0.206168 F\n0.218259 0.158929 0.293832 F\n0.628362 0.293248 0.340959 F\n0.762568 0.206752 0.159041 F\n0.469321 0.659041 0.793248 F\n0.421609 0.840959 0.706752 F\n0.371638 0.706752 0.659041 F\n0.237432 0.793248 0.840959 F\n0.530679 0.340959 0.206752 F\n0.578391 0.159041 0.293248 F\n0.714087 0.147860 0.499477 F\n0.861424 0.352140 0.000523 F\n0.713564 0.500523 0.647860 F\n0.361947 0.999477 0.852140 F\n0.285913 0.852140 0.500523 F\n0.138576 0.647860 0.999477 F\n0.286436 0.499477 0.352140 F\n0.638053 0.000523 0.147860 F\n0.885714 0.149494 0.501257 F\n0.036464 0.350506 0.998743 F\n0.886971 0.498743 0.649494 F\n0.535207 0.001257 0.850506 F\n0.114286 0.850506 0.498743 F\n0.963536 0.649494 0.001257 F\n0.113029 0.501257 0.350506 F\n0.464793 0.998743 0.149494 F\n0.963629 0.180795 0.641467 F\n0.285891 0.319205 0.858533 F\n0.105096 0.358533 0.680795 F\n0.644424 0.141467 0.819205 F\n0.036371 0.819205 0.358533 F\n0.714109 0.680795 0.141467 F\n0.894904 0.641467 0.319205 F\n0.355576 0.858533 0.180795 F\n0.463248 0.186053 0.641572 F\n0.790873 0.313947 0.858428 F\n0.604820 0.358428 0.686053 F\n0.149301 0.141572 0.813947 F\n0.536752 0.813947 0.358428 F\n0.209127 0.686053 0.141572 F\n0.395180 0.641572 0.313947 F\n0.850699 0.858428 0.186053 F\n0.704557 0.193313 0.641097 F\n0.038967 0.306687 0.858903 F\n0.845654 0.358903 0.693313 F\n0.397870 0.141097 0.806687 F\n0.295443 0.806687 0.358903 F\n0.961033 0.693313 0.141097 F\n0.154346 0.641097 0.306687 F\n0.602130 0.858903 0.193313 F\n0.519260 0.353476 0.532125 F\n0.904861 0.146524 0.967875 F\n0.551385 0.467875 0.853476 F\n0.372736 0.032125 0.646524 F\n0.480740 0.646524 0.467875 F\n0.095139 0.853476 0.032125 F\n0.448615 0.532125 0.146524 F\n0.627264 0.967875 0.353476 F\n0.347336 0.350597 0.535836 F\n0.733769 0.149403 0.964164 F\n0.383172 0.464164 0.850597 F\n0.197933 0.035836 0.649403 F\n0.652664 0.649403 0.464164 F\n0.266231 0.850597 0.035836 F\n0.616828 0.535836 0.149403 F\n0.802067 0.964164 0.350597 F\n0.845159 0.352153 0.532918 F\n0.230230 0.147847 0.967082 F\n0.878076 0.467082 0.852153 F\n0.697312 0.032918 0.647847 F\n0.154841 0.647847 0.467082 F\n0.769770 0.852153 0.032918 F\n0.121924 0.532918 0.147847 F\n0.302688 0.967082 0.352153 F\n0.249170 0.254164 0.748085 F\n0.751418 0.245836 0.751915 F\n0.497254 0.251915 0.754164 F\n0.003334 0.248085 0.745836 F\n0.750830 0.745836 0.251915 F\n0.248582 0.754164 0.248085 F\n0.502746 0.748085 0.245836 F\n0.996666 0.751915 0.254164 F\n0.349820 0.364803 0.692099 F\n0.906722 0.135197 0.807901 F\n0.541919 0.307901 0.864803 F\n0.214623 0.192099 0.635197 F\n0.650180 0.635197 0.307901 F\n0.093278 0.864803 0.192099 F\n0.458081 0.692099 0.135197 F\n0.785377 0.807901 0.364803 F\n0.216217 0.504589 0.640815 F\n0.861621 0.995411 0.859185 F\n0.357031 0.359185 0.004589 F\n0.220806 0.140815 0.495411 F\n0.783783 0.495411 0.359185 F\n0.138379 0.004589 0.140815 F\n0.642969 0.640815 0.995411 F\n0.779194 0.859185 0.504589 F\n0.388424 0.506363 0.638911 F\n0.033699 0.993637 0.861089 F\n0.527336 0.361089 0.006363 F\n0.394788 0.138911 0.493637 F\n0.611576 0.493637 0.361089 F\n0.966301 0.006363 0.138911 F\n0.472664 0.638911 0.993637 F\n0.605212 0.861089 0.506363 F\n0.135190 0.962622 0.349529 F\n0.947341 0.537378 0.150471 F\n0.984719 0.650471 0.462622 F\n0.597812 0.849529 0.037378 F\n0.864810 0.037378 0.650471 F\n0.052659 0.462622 0.849529 F\n0.015281 0.349529 0.537378 F\n0.402188 0.150471 0.962622 F\n0.048751 0.635980 0.800647 F\n0.985378 0.864020 0.699353 F\n0.349398 0.199353 0.135980 F\n0.184731 0.300647 0.364020 F\n0.951249 0.364020 0.199353 F\n0.014622 0.135980 0.300647 F\n0.650602 0.800647 0.864020 F\n0.815269 0.699353 0.635980 F\n",
"nsites": 224,
"nelements": 3,
"elements": [
"Eu",
"Al",
"F"
],
"chemical_system": "Al-Eu-F",
"density": 4.883836696992148,
"density_atomic": 0.0751551077539364,
"volume": 2980.5026789848166,
"volume_molar": 8.012949405537348,
"formula_full": "Eu32 Al32 F160",
"formula_reduced": "EuAlF5",
"formula_anonymous": "ABC5",
"energy": -1645.00747806,
"energy_per_atom": -7.343783384196429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1571.08747806,
"band_gap": 0.7191000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 224.0023496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.625000Z",
"spacegroup": 88
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 H\n0.948580 0.078782 0.572970 H\n0.948580 0.421218 0.072970 H\n0.067295 0.020389 0.363544 H\n0.067295 0.479611 0.863544 H\n0.932705 0.979611 0.636456 H\n0.932705 0.520389 0.136456 H\n0.242527 0.595015 0.413048 H\n0.242527 0.904985 0.913048 H\n0.757473 0.404985 0.586952 H\n0.757473 0.095015 0.086952 H\n0.328611 0.469178 0.429028 H\n0.328611 0.030822 0.929028 H\n0.671389 0.530822 0.570972 H\n0.671389 0.969178 0.070972 H\n0.377360 0.568186 0.516270 H\n0.377360 0.931814 0.016270 H\n0.622640 0.431814 0.483730 H\n0.622640 0.068186 0.983730 H\n0.299589 0.577351 0.588494 H\n0.299589 0.922649 0.088494 H\n0.700411 0.422649 0.411506 H\n0.700411 0.077351 0.911506 H\n0.174230 0.493907 0.559957 H\n0.174230 0.006093 0.059957 H\n0.825770 0.506093 0.440043 H\n0.825770 0.993907 0.940043 H\n0.157772 0.611181 0.492101 H\n0.157772 0.888819 0.992101 H\n0.842228 0.388819 0.507899 H\n0.842228 0.111181 0.007899 H\n0.507510 0.324545 0.616494 C\n0.507510 0.175455 0.116494 C\n0.492490 0.675455 0.383506 C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1218.7082119,
"energy_per_atom": -5.440661660267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1216.2522119,
"band_gap": 2.619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1617628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
}
]
}