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-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-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"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-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-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-1196753",
"created_at": "2022-09-04T14:44:16.531174Z",
"structure_string": "Na16 Mg16 P48 O144\n1.0\n14.432070 0.000000 0.000000\n0.000000 14.432070 -0.000000\n0.000000 0.000000 14.432070\nNa Mg 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\n0.250280 0.749720 0.249720 Na\n0.749720 0.249720 0.250280 Na\n0.249720 0.250280 0.749720 Na\n0.750280 0.750280 0.750280 Na\n0.749720 0.250280 0.750280 Na\n0.250280 0.750280 0.749720 Na\n0.750280 0.749720 0.250280 Na\n0.249720 0.249720 0.249720 Na\n0.370256 0.629744 0.129744 Mg\n0.629744 0.129744 0.370256 Mg\n0.129744 0.370256 0.629744 Mg\n0.870256 0.870256 0.870256 Mg\n0.629744 0.370256 0.870256 Mg\n0.370256 0.870256 0.629744 Mg\n0.870256 0.629744 0.370256 Mg\n0.129744 0.129744 0.129744 Mg\n0.125092 0.874908 0.374908 Mg\n0.874908 0.374908 0.125092 Mg\n0.374908 0.125092 0.874908 Mg\n0.625092 0.625092 0.625092 Mg\n0.874908 0.125092 0.625092 Mg\n0.125092 0.625092 0.874908 Mg\n0.625092 0.874908 0.125092 Mg\n0.374908 0.374908 0.374908 Mg\n0.021671 0.524237 0.242703 P\n0.978329 0.024237 0.257297 P\n0.478329 0.475763 0.742703 P\n0.521671 0.975763 0.757297 P\n0.242703 0.021671 0.524237 P\n0.257297 0.978329 0.024237 P\n0.742703 0.478329 0.475763 P\n0.757297 0.521671 0.975763 P\n0.524237 0.242703 0.021671 P\n0.024237 0.257297 0.978329 P\n0.475763 0.742703 0.478329 P\n0.975763 0.757297 0.521671 P\n0.978329 0.475763 0.757297 P\n0.021671 0.975763 0.742703 P\n0.521671 0.524237 0.257297 P\n0.478329 0.024237 0.242703 P\n0.757297 0.978329 0.475763 P\n0.742703 0.021671 0.975763 P\n0.257297 0.521671 0.524237 P\n0.242703 0.478329 0.024237 P\n0.475763 0.757297 0.978329 P\n0.975763 0.742703 0.021671 P\n0.524237 0.257297 0.521671 P\n0.024237 0.242703 0.478329 P\n0.011569 0.727759 0.224960 P\n0.988431 0.227759 0.275040 P\n0.488431 0.272241 0.724960 P\n0.511569 0.772241 0.775040 P\n0.224960 0.011569 0.727759 P\n0.275040 0.988431 0.227759 P\n0.724960 0.488431 0.272241 P\n0.775040 0.511569 0.772241 P\n0.727759 0.224960 0.011569 P\n0.227759 0.275040 0.988431 P\n0.272241 0.724960 0.488431 P\n0.772241 0.775040 0.511569 P\n0.988431 0.272241 0.775040 P\n0.011569 0.772241 0.724960 P\n0.511569 0.727759 0.275040 P\n0.488431 0.227759 0.224960 P\n0.775040 0.988431 0.272241 P\n0.724960 0.011569 0.772241 P\n0.275040 0.511569 0.727759 P\n0.224960 0.488431 0.227759 P\n0.272241 0.775040 0.988431 P\n0.772241 0.724960 0.011569 P\n0.727759 0.275040 0.511569 P\n0.227759 0.224960 0.488431 P\n0.376426 0.990497 0.274360 O\n0.623574 0.490497 0.225640 O\n0.123574 0.009503 0.774360 O\n0.876426 0.509503 0.725640 O\n0.274360 0.376426 0.990497 O\n0.225640 0.623574 0.490497 O\n0.774360 0.123574 0.009503 O\n0.725640 0.876426 0.509503 O\n0.990497 0.274360 0.376426 O\n0.490497 0.225640 0.623574 O\n0.009503 0.774360 0.123574 O\n0.509503 0.725640 0.876426 O\n0.623574 0.009503 0.725640 O\n0.376426 0.509503 0.774360 O\n0.876426 0.990497 0.225640 O\n0.123574 0.490497 0.274360 O\n0.725640 0.623574 0.009503 O\n0.774360 0.376426 0.509503 O\n0.225640 0.876426 0.990497 O\n0.274360 0.123574 0.490497 O\n0.009503 0.725640 0.623574 O\n0.509503 0.774360 0.376426 O\n0.990497 0.225640 0.876426 O\n0.490497 0.274360 0.123574 O\n0.468767 0.534427 0.168697 O\n0.531233 0.034427 0.331303 O\n0.031233 0.465573 0.668697 O\n0.968767 0.965573 0.831303 O\n0.168697 0.468767 0.534427 O\n0.331303 0.531233 0.034427 O\n0.668697 0.031233 0.465573 O\n0.831303 0.968767 0.965573 O\n0.534427 0.168697 0.468767 O\n0.034427 0.331303 0.531233 O\n0.465573 0.668697 0.031233 O\n0.965573 0.831303 0.968767 O\n0.531233 0.465573 0.831303 O\n0.468767 0.965573 0.668697 O\n0.968767 0.534427 0.331303 O\n0.031233 0.034427 0.168697 O\n0.831303 0.531233 0.465573 O\n0.668697 0.468767 0.965573 O\n0.331303 0.968767 0.534427 O\n0.168697 0.031233 0.034427 O\n0.465573 0.831303 0.531233 O\n0.965573 0.668697 0.468767 O\n0.534427 0.331303 0.968767 O\n0.034427 0.168697 0.031233 O\n0.016398 0.965107 0.333774 O\n0.983602 0.465107 0.166226 O\n0.483602 0.034893 0.833774 O\n0.516398 0.534893 0.666226 O\n0.333774 0.016398 0.965107 O\n0.166226 0.983602 0.465107 O\n0.833774 0.483602 0.034893 O\n0.666226 0.516398 0.534893 O\n0.965107 0.333774 0.016398 O\n0.465107 0.166226 0.983602 O\n0.034893 0.833774 0.483602 O\n0.534893 0.666226 0.516398 O\n0.983602 0.034893 0.666226 O\n0.016398 0.534893 0.833774 O\n0.516398 0.965107 0.166226 O\n0.483602 0.465107 0.333774 O\n0.666226 0.983602 0.034893 O\n0.833774 0.016398 0.534893 O\n0.166226 0.516398 0.965107 O\n0.333774 0.483602 0.465107 O\n0.034893 0.666226 0.983602 O\n0.534893 0.833774 0.016398 O\n0.965107 0.166226 0.516398 O\n0.465107 0.333774 0.483602 O\n0.416068 0.723110 0.233333 O\n0.583932 0.223110 0.266667 O\n0.083932 0.276890 0.733333 O\n0.916068 0.776890 0.766667 O\n0.233333 0.416068 0.723110 O\n0.266667 0.583932 0.223110 O\n0.733333 0.083932 0.276890 O\n0.766667 0.916068 0.776890 O\n0.723110 0.233333 0.416068 O\n0.223110 0.266667 0.583932 O\n0.276890 0.733333 0.083932 O\n0.776890 0.766667 0.916068 O\n0.583932 0.276890 0.766667 O\n0.416068 0.776890 0.733333 O\n0.916068 0.723110 0.266667 O\n0.083932 0.223110 0.233333 O\n0.766667 0.583932 0.276890 O\n0.733333 0.416068 0.776890 O\n0.266667 0.916068 0.723110 O\n0.233333 0.083932 0.223110 O\n0.276890 0.766667 0.583932 O\n0.776890 0.733333 0.416068 O\n0.723110 0.266667 0.916068 O\n0.223110 0.233333 0.083932 O\n0.087412 0.775622 0.276667 O\n0.912588 0.275622 0.223333 O\n0.412588 0.224378 0.776667 O\n0.587412 0.724378 0.723333 O\n0.276667 0.087412 0.775622 O\n0.223333 0.912588 0.275622 O\n0.776667 0.412588 0.224378 O\n0.723333 0.587412 0.724378 O\n0.775622 0.276667 0.087412 O\n0.275622 0.223333 0.912588 O\n0.224378 0.776667 0.412588 O\n0.724378 0.723333 0.587412 O\n0.912588 0.224378 0.723333 O\n0.087412 0.724378 0.776667 O\n0.587412 0.775622 0.223333 O\n0.412588 0.275622 0.276667 O\n0.723333 0.912588 0.224378 O\n0.776667 0.087412 0.724378 O\n0.223333 0.587412 0.775622 O\n0.276667 0.412588 0.275622 O\n0.224378 0.723333 0.912588 O\n0.724378 0.776667 0.087412 O\n0.775622 0.223333 0.587412 O\n0.275622 0.276667 0.412588 O\n0.044957 0.624204 0.197283 O\n0.955043 0.124204 0.302717 O\n0.455043 0.375796 0.697283 O\n0.544957 0.875796 0.802717 O\n0.197283 0.044957 0.624204 O\n0.302717 0.955043 0.124204 O\n0.697283 0.455043 0.375796 O\n0.802717 0.544957 0.875796 O\n0.624204 0.197283 0.044957 O\n0.124204 0.302717 0.955043 O\n0.375796 0.697283 0.455043 O\n0.875796 0.802717 0.544957 O\n0.955043 0.375796 0.802717 O\n0.044957 0.875796 0.697283 O\n0.544957 0.624204 0.302717 O\n0.455043 0.124204 0.197283 O\n0.802717 0.955043 0.375796 O\n0.697283 0.044957 0.875796 O\n0.302717 0.544957 0.624204 O\n0.197283 0.455043 0.124204 O\n0.375796 0.802717 0.955043 O\n0.875796 0.697283 0.044957 O\n0.624204 0.302717 0.544957 O\n0.124204 0.197283 0.455043 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.51202267951141,
"density_atomic": 0.07451816267098076,
"volume": 3005.9785691311904,
"volume_molar": 8.081440207522956,
"formula_full": "Na16 Mg16 P48 O144",
"formula_reduced": "NaMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1644.33901102,
"energy_per_atom": -7.340799156339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1545.41101102,
"band_gap": 5.4755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.365000Z",
"spacegroup": 205
},
{
"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-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
"structure_string": "Yb4 Si16 H144 C48 N8 Cl4\n1.0\n9.532482 0.000000 0.000000\n-4.325584 11.746872 0.000000\n-2.225826 -3.536439 25.595315\nYb Si H C N Cl\n4 16 144 48 8 4\ndirect\n0.909418 0.307329 0.176052 Yb\n0.090582 0.692671 0.823948 Yb\n0.136279 0.345470 0.320621 Yb\n0.863721 0.654530 0.679379 Yb\n0.861545 0.082257 0.089658 Si\n0.138455 0.917743 0.910342 Si\n0.638427 0.017237 0.171874 Si\n0.361573 0.982763 0.828126 Si\n0.995666 0.575029 0.135493 Si\n0.004334 0.424971 0.864507 Si\n0.660811 0.415447 0.103170 Si\n0.339189 0.584553 0.896830 Si\n0.497121 0.500845 0.355979 Si\n0.502879 0.499155 0.644021 Si\n0.314515 0.659216 0.366622 Si\n0.685485 0.340784 0.633378 Si\n0.958851 0.222884 0.421203 Si\n0.041149 0.777116 0.578797 Si\n0.087973 0.060730 0.360501 Si\n0.912027 0.939269 0.639499 Si\n0.954764 0.287521 0.067757 H\n0.045236 0.712479 0.932243 H\n0.099914 0.257619 0.106381 H\n0.900086 0.742381 0.893619 H\n0.050405 0.203400 0.039514 H\n0.949595 0.796600 0.960486 H\n0.912921 0.915018 0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 H\n0.900362 0.729531 0.169030 H\n0.099638 0.270469 0.830970 H\n0.203546 0.490548 0.134545 H\n0.796454 0.509452 0.865455 H\n0.269219 0.635784 0.163297 H\n0.730781 0.364216 0.836703 H\n0.173185 0.527548 0.199550 H\n0.826815 0.472452 0.800450 H\n0.084400 0.600185 0.046903 H\n0.915600 0.399815 0.953097 H\n0.909378 0.620599 0.048824 H\n0.090622 0.379401 0.951176 H\n0.078632 0.730089 0.079514 H\n0.921368 0.269911 0.920486 H\n0.684640 0.616280 0.087829 H\n0.315360 0.383720 0.912171 H\n0.495212 0.519956 0.075356 H\n0.504788 0.480044 0.924644 H\n0.580105 0.575300 0.140745 H\n0.419895 0.424700 0.859255 H\n0.550406 0.225566 0.135264 H\n0.449594 0.774434 0.864736 H\n0.505531 0.331533 0.174985 H\n0.494469 0.668467 0.825015 H\n0.412372 0.278040 0.110557 H\n0.587628 0.721960 0.889443 H\n0.695267 0.391120 0.006192 H\n0.304733 0.608880 0.993808 H\n0.635687 0.257685 0.032136 H\n0.364313 0.742315 0.967864 H\n0.505649 0.328144 0.019536 H\n0.494351 0.671856 0.980464 H\n0.410631 0.290162 0.367572 H\n0.589369 0.709838 0.632428 H\n0.386999 0.304842 0.299362 H\n0.613001 0.695158 0.700638 H\n0.566860 0.333574 0.332098 H\n0.433140 0.666426 0.667902 H\n0.622008 0.467073 0.438534 H\n0.377992 0.532927 0.561466 H\n0.723088 0.604892 0.421745 H\n0.276912 0.395108 0.578255 H\n0.556087 0.582136 0.451761 H\n0.443913 0.417864 0.548239 H\n0.569012 0.566396 0.269822 H\n0.430988 0.433604 0.730178 H\n0.681650 0.669294 0.323398 H\n0.318350 0.330706 0.676602 H\n0.716019 0.540013 0.307365 H\n0.283981 0.459987 0.692635 H\n0.516626 0.752210 0.443667 H\n0.483374 0.247790 0.556333 H\n0.366780 0.806112 0.444566 H\n0.633220 0.193888 0.555434 H\n0.343355 0.669417 0.464340 H\n0.656645 0.330583 0.535660 H\n0.049181 0.616480 0.388086 H\n0.950819 0.383520 0.611914 H\n0.119462 0.745500 0.360162 H\n0.880538 0.254500 0.639838 H\n0.053307 0.610762 0.319508 H\n0.946693 0.389238 0.680492 H\n0.536903 0.771311 0.323229 H\n0.463097 0.228689 0.676771 H\n0.364992 0.730257 0.280899 H\n0.635008 0.269743 0.719101 H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Yb",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Yb",
"density": 1.2265679668781821,
"density_atomic": 0.07815545741993121,
"volume": 2866.082643422358,
"volume_molar": 7.705336209143897,
"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
"formula_reduced": "YbSi4H36C12N2Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1169.32683491,
"energy_per_atom": -5.2202090844196425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.98283491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2364077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.236000Z",
"spacegroup": 2
},
{
"id": "mp-1199473",
"created_at": "2022-09-04T14:42:06.896442Z",
"structure_string": "Cs8 Si16 H144 C48 N8\n1.0\n13.422846 0.000000 0.000000\n0.000000 13.553988 0.000000\n0.000000 0.000000 16.189523\nCs Si H C N\n8 16 144 48 8\ndirect\n0.356872 0.007309 0.935808 Cs\n0.856872 0.492691 0.064192 Cs\n0.643128 0.507309 0.564192 Cs\n0.143128 0.992691 0.435808 Cs\n0.643128 0.992691 0.064192 Cs\n0.143128 0.507309 0.935808 Cs\n0.356872 0.492691 0.435808 Cs\n0.856872 0.007309 0.564192 Cs\n0.494249 0.246801 0.025398 Si\n0.994249 0.253199 0.974602 Si\n0.505751 0.746801 0.474602 Si\n0.005751 0.753199 0.525398 Si\n0.505751 0.753199 0.974602 Si\n0.005751 0.746801 0.025398 Si\n0.494249 0.253199 0.525398 Si\n0.994249 0.246801 0.474602 Si\n0.395859 0.128609 0.165113 Si\n0.895859 0.371391 0.834887 Si\n0.604141 0.628609 0.334887 Si\n0.104141 0.871391 0.665113 Si\n0.604141 0.871391 0.834887 Si\n0.104141 0.628609 0.165113 Si\n0.395859 0.371391 0.665113 Si\n0.895859 0.128609 0.334887 Si\n0.579797 0.284873 0.892128 H\n0.079797 0.215127 0.107872 H\n0.420203 0.784873 0.607872 H\n0.920203 0.715127 0.392128 H\n0.420203 0.715127 0.107872 H\n0.920203 0.784873 0.892128 H\n0.579797 0.215127 0.392128 H\n0.079797 0.284873 0.607872 H\n0.623040 0.170677 0.930169 H\n0.123040 0.329323 0.069831 H\n0.376960 0.670677 0.569831 H\n0.876960 0.829323 0.430169 H\n0.376960 0.829323 0.069831 H\n0.876960 0.670677 0.930169 H\n0.623040 0.329323 0.430169 H\n0.123040 0.170677 0.569831 H\n0.506087 0.178487 0.878958 H\n0.006087 0.321513 0.121042 H\n0.493913 0.678487 0.621042 H\n0.993913 0.821513 0.378958 H\n0.493913 0.821513 0.121042 H\n0.993913 0.678487 0.878958 H\n0.506087 0.321513 0.378958 H\n0.006087 0.178487 0.621042 H\n0.611606 0.388760 0.048158 H\n0.111606 0.111240 0.951842 H\n0.388394 0.888760 0.451842 H\n0.888394 0.611240 0.548158 H\n0.388394 0.611240 0.951842 H\n0.888394 0.888760 0.048158 H\n0.611606 0.111240 0.548158 H\n0.111606 0.388760 0.451842 H\n0.570472 0.341062 0.144724 H\n0.070472 0.158938 0.855276 H\n0.429528 0.841062 0.355276 H\n0.929528 0.658938 0.644724 H\n0.429528 0.658938 0.855276 H\n0.929528 0.841062 0.144724 H\n0.570472 0.158938 0.644724 H\n0.070472 0.341062 0.355276 H\n0.663677 0.277297 0.087758 H\n0.163677 0.222703 0.912242 H\n0.336323 0.777297 0.412242 H\n0.836323 0.722703 0.587758 H\n0.336323 0.722703 0.912242 H\n0.836323 0.777297 0.087758 H\n0.663677 0.222703 0.587758 H\n0.163677 0.277297 0.412242 H\n0.427145 0.403847 0.963121 H\n0.927145 0.096153 0.036879 H\n0.572855 0.903847 0.536879 H\n0.072855 0.596153 0.463121 H\n0.572855 0.596153 0.036879 H\n0.072855 0.903847 0.963121 H\n0.427145 0.096153 0.463121 H\n0.927145 0.403847 0.536879 H\n0.335886 0.308136 0.960507 H\n0.835886 0.191864 0.039493 H\n0.664114 0.808136 0.539493 H\n0.164114 0.691864 0.460507 H\n0.664114 0.691864 0.039493 H\n0.164114 0.808136 0.960507 H\n0.335886 0.191864 0.460507 H\n0.835886 0.308136 0.539493 H\n0.360408 0.372182 0.054676 H\n0.860408 0.127818 0.945325 H\n0.639592 0.872182 0.445325 H\n0.139592 0.627818 0.554675 H\n0.639592 0.627818 0.945325 H\n0.139592 0.872182 0.054676 H\n0.360408 0.127818 0.554675 H\n0.860408 0.372182 0.445325 H\n0.247303 0.037923 0.219749 H\n0.747303 0.462077 0.780251 H\n0.752697 0.537923 0.280251 H\n0.252697 0.962077 0.719749 H\n0.752697 0.962077 0.780251 H\n0.252697 0.537923 0.219749 H\n0.247303 0.462077 0.719749 H\n0.747303 0.037923 0.280251 H\n0.222144 0.080404 0.118644 H\n0.722144 0.419596 0.881356 H\n0.777856 0.580404 0.381356 H\n0.277856 0.919596 0.618644 H\n0.777856 0.919596 0.881356 H\n0.277856 0.580404 0.118644 H\n0.222144 0.419596 0.618644 H\n0.722144 0.080404 0.381356 H\n0.297284 0.973158 0.134991 H\n0.797284 0.526842 0.865009 H\n0.702716 0.473158 0.365009 H\n0.202716 0.026842 0.634991 H\n0.702716 0.026842 0.865009 H\n0.202716 0.473158 0.134991 H\n0.297284 0.526842 0.634991 H\n0.797284 0.973158 0.365009 H\n0.439197 0.057685 0.304018 H\n0.939197 0.442315 0.695982 H\n0.560803 0.557685 0.195982 H\n0.060803 0.942315 0.804018 H\n0.560803 0.942315 0.695982 H\n0.060803 0.557685 0.304018 H\n0.439197 0.442315 0.804018 H\n0.939197 0.057685 0.195982 H\n0.493001 0.985733 0.225007 H\n0.993001 0.514267 0.774993 H\n0.506999 0.485733 0.274993 H\n0.006999 0.014267 0.725007 H\n0.506999 0.014267 0.774993 H\n0.006999 0.485733 0.225007 H\n0.493001 0.514267 0.725007 H\n0.993001 0.985733 0.274993 H\n0.548204 0.100638 0.253954 H\n0.048204 0.399362 0.746046 H\n0.451796 0.600638 0.246046 H\n0.951796 0.899362 0.753954 H\n0.451796 0.899362 0.746046 H\n0.951796 0.600638 0.253954 H\n0.548204 0.399362 0.753954 H\n0.048204 0.100638 0.246046 H\n0.321093 0.227097 0.281498 H\n0.821093 0.272903 0.718502 H\n0.678907 0.727097 0.218502 H\n0.178907 0.772903 0.781498 H\n0.678907 0.772903 0.718502 H\n0.178907 0.727097 0.281498 H\n0.321093 0.272903 0.781498 H\n0.821093 0.227097 0.218502 H\n0.412331 0.297853 0.228208 H\n0.912331 0.202147 0.771792 H\n0.587669 0.797853 0.271792 H\n0.087669 0.702147 0.728208 H\n0.587669 0.702147 0.771792 H\n0.087669 0.797853 0.228208 H\n0.412331 0.202147 0.728208 H\n0.912331 0.297853 0.271792 H\n0.291598 0.281624 0.184815 H\n0.791598 0.218376 0.815185 H\n0.708402 0.781624 0.315185 H\n0.208402 0.718376 0.684815 H\n0.708402 0.718376 0.815185 H\n0.208402 0.781624 0.184815 H\n0.291598 0.218376 0.684815 H\n0.791598 0.281624 0.315185 H\n0.555837 0.216550 0.922703 C\n0.055837 0.283450 0.077297 C\n0.444163 0.716550 0.577297 C\n0.944163 0.783450 0.422703 C\n0.444163 0.783450 0.077297 C\n0.944163 0.716550 0.922703 C\n0.555837 0.283450 0.422703 C\n0.055837 0.216550 0.577297 C\n0.594366 0.320408 0.082210 C\n0.094366 0.179592 0.917790 C\n0.405634 0.820408 0.417790 C\n0.905634 0.679592 0.582210 C\n0.405634 0.679592 0.917790 C\n0.905634 0.820408 0.082210 C\n0.594366 0.179592 0.582210 C\n0.094366 0.320408 0.417790 C\n0.394735 0.342131 0.998404 C\n0.894735 0.157869 0.001596 C\n0.605265 0.842131 0.501596 C\n0.105265 0.657869 0.498404 C\n0.605265 0.657869 0.001596 C\n0.105265 0.842131 0.998404 C\n0.394735 0.157869 0.498404 C\n0.894735 0.342131 0.501596 C\n0.280263 0.047844 0.158161 C\n0.780263 0.452156 0.841839 C\n0.719737 0.547844 0.341839 C\n0.219737 0.952156 0.658161 C\n0.719737 0.952156 0.841839 C\n0.219737 0.547844 0.158161 C\n0.280263 0.452156 0.658161 C\n0.780263 0.047844 0.341839 C\n0.476859 0.062283 0.243861 C\n0.976859 0.437717 0.756139 C\n0.523141 0.562283 0.256139 C\n0.023141 0.937717 0.743861 C\n0.523141 0.937717 0.756139 C\n0.023141 0.562283 0.243861 C\n0.476859 0.437717 0.743861 C\n0.976859 0.062283 0.256139 C\n0.351190 0.244813 0.219907 C\n0.851190 0.255187 0.780093 C\n0.648810 0.744813 0.280093 C\n0.148810 0.755187 0.719907 C\n0.648810 0.755187 0.780093 C\n0.148810 0.744813 0.219907 C\n0.351190 0.255187 0.719907 C\n0.851190 0.244813 0.280093 C\n0.453405 0.143380 0.072322 N\n0.953405 0.356620 0.927678 N\n0.546595 0.643380 0.427678 N\n0.046595 0.856620 0.572322 N\n0.546595 0.856620 0.927678 N\n0.046595 0.643380 0.072322 N\n0.453405 0.356620 0.572322 N\n0.953405 0.143380 0.427678 N\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Cs",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-Cs-H-N-Si",
"density": 1.3227902499738784,
"density_atomic": 0.07605053277371687,
"volume": 2945.4100034577878,
"volume_molar": 7.918604302113788,
"formula_full": "Cs8 Si16 H144 C48 N8",
"formula_reduced": "CsSi2H18C6N",
"formula_anonymous": "ABC2D6E18",
"energy": -1155.78073893,
"energy_per_atom": -5.159735441651786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1152.89273893,
"band_gap": 2.8221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.355000Z",
"spacegroup": 61
},
{
"id": "mp-1203975",
"created_at": "2022-09-04T14:39:36.644449Z",
"structure_string": "Y4 V20 H96 O104\n1.0\n-9.410235 -0.023949 1.369648\n0.076789 -9.809882 1.600141\n-0.041069 -0.153437 24.005167\nY V H O\n4 20 96 104\ndirect\n0.932151 0.024483 0.876474 Y\n0.067849 0.975517 0.123526 Y\n0.376802 0.493399 0.620115 Y\n0.623198 0.506601 0.379885 Y\n0.482666 0.281852 0.946162 V\n0.517334 0.718148 0.053838 V\n0.607695 0.276321 0.061878 V\n0.392305 0.723679 0.938122 V\n0.220632 0.465002 0.923493 V\n0.779368 0.534998 0.076507 V\n0.340142 0.463212 0.038048 V\n0.659858 0.536788 0.961952 V\n0.474829 0.460954 0.150038 V\n0.525171 0.539046 0.849962 V\n0.936348 0.194106 0.568590 V\n0.063652 0.805894 0.431410 V\n0.149375 0.235131 0.455302 V\n0.850625 0.764869 0.544698 V\n0.659065 0.016346 0.576850 V\n0.340934 0.983654 0.423150 V\n0.872236 0.053401 0.462456 V\n0.127764 0.946599 0.537544 V\n0.098474 0.095826 0.351307 V\n0.901526 0.904174 0.648693 V\n0.079960 0.258986 0.051670 H\n0.920040 0.741014 0.948330 H\n0.918289 0.246323 0.076320 H\n0.081711 0.753677 0.923680 H\n0.273440 0.193664 0.153143 H\n0.726560 0.806336 0.846857 H\n0.160616 0.148767 0.208462 H\n0.839384 0.851233 0.791538 H\n0.886627 0.154020 0.198619 H\n0.113373 0.845980 0.801381 H\n0.869256 0.000592 0.231070 H\n0.130744 0.999408 0.768930 H\n0.793695 0.249554 0.946983 H\n0.206305 0.750446 0.053017 H\n0.951200 0.286307 0.920564 H\n0.048800 0.713693 0.079436 H\n0.650970 0.092248 0.829740 H\n0.349030 0.907752 0.170260 H\n0.695498 0.229554 0.845722 H\n0.304502 0.770446 0.154278 H\n0.142034 0.229448 0.806969 H\n0.857966 0.770552 0.193031 H\n0.995316 0.311157 0.810912 H\n0.004684 0.688843 0.189088 H\n0.344187 0.986607 0.049189 H\n0.655813 0.013393 0.950811 H\n0.312536 0.142519 0.048110 H\n0.687464 0.857481 0.951890 H\n0.181493 0.147972 0.923880 H\n0.818507 0.852028 0.076120 H\n0.207385 0.991143 0.928926 H\n0.792615 0.008857 0.071074 H\n0.563174 0.306332 0.693362 H\n0.436826 0.693668 0.306638 H\n0.406930 0.303590 0.729487 H\n0.593070 0.696410 0.270513 H\n0.401398 0.208631 0.586434 H\n0.598602 0.791369 0.413566 H\n0.256606 0.254982 0.567363 H\n0.743394 0.745018 0.432637 H\n0.644406 0.336465 0.576113 H\n0.355594 0.663535 0.423887 H\n0.676204 0.494032 0.557373 H\n0.323796 0.505968 0.442627 H\n0.792121 0.252174 0.353718 H\n0.207879 0.747826 0.646282 H\n0.779327 0.331697 0.291565 H\n0.220673 0.668303 0.708435 H\n0.853270 0.366993 0.451792 H\n0.146730 0.633007 0.548208 H\n0.887580 0.523848 0.433572 H\n0.112420 0.476152 0.566428 H\n0.464296 0.256078 0.446257 H\n0.535704 0.743922 0.553743 H\n0.613779 0.244956 0.466226 H\n0.386221 0.755044 0.533774 H\n0.174894 0.287180 0.690440 H\n0.825106 0.712820 0.309560 H\n0.082177 0.425747 0.683028 H\n0.917823 0.574253 0.316972 H\n0.419320 0.411939 0.299798 H\n0.580680 0.588061 0.700202 H\n0.391719 0.306640 0.357664 H\n0.608281 0.693360 0.642336 H\n0.378974 0.173626 0.811519 H\n0.621026 0.826374 0.188481 H\n0.339345 0.327754 0.818461 H\n0.660655 0.672246 0.181539 H\n0.444279 0.977763 0.861568 H\n0.555721 0.022237 0.138432 H\n0.483230 0.977968 0.794379 H\n0.516770 0.022032 0.205621 H\n0.142436 0.492826 0.171175 H\n0.857564 0.507174 0.828825 H\n0.099071 0.501488 0.237734 H\n0.900929 0.498512 0.762266 H\n0.926006 0.388006 0.210047 H\n0.073994 0.611994 0.789953 H\n0.774182 0.375131 0.194066 H\n0.225818 0.624869 0.805934 H\n0.117393 0.078765 0.676023 H\n0.882607 0.921235 0.323977 H\n0.275122 0.048915 0.687540 H\n0.724878 0.951085 0.312460 H\n0.747894 0.219093 0.747039 H\n0.252106 0.780907 0.252961 H\n0.791848 0.189249 0.684690 H\n0.208152 0.810751 0.315310 H\n0.154574 0.576014 0.316406 H\n0.845426 0.423986 0.683594 H\n0.101668 0.420672 0.338117 H\n0.898332 0.579328 0.661883 H\n0.441181 0.082436 0.294977 H\n0.558819 0.917564 0.705023 H\n0.528358 0.196557 0.251974 H\n0.471642 0.803443 0.748026 H\n0.523525 0.119841 0.950372 O\n0.476475 0.880159 0.049628 O\n0.297661 0.287914 0.933041 O\n0.702339 0.712086 0.066959 O\n0.561436 0.351699 0.872710 O\n0.438564 0.648301 0.127290 O\n0.418633 0.283940 0.031504 O\n0.581367 0.716060 0.968496 O\n0.659466 0.340382 0.976310 O\n0.340534 0.659618 0.023690 O\n0.448230 0.500293 0.951764 O\n0.551770 0.499707 0.048236 O\n0.644605 0.111912 0.066480 O\n0.355395 0.888088 0.933520 O\n0.515045 0.285321 0.133014 O\n0.484955 0.714679 0.866986 O\n0.776876 0.347017 0.072859 O\n0.223125 0.652983 0.927141 O\n0.062282 0.436023 0.909203 O\n0.937718 0.563977 0.090797 O\n0.334149 0.502759 0.850766 O\n0.665851 0.497241 0.149234 O\n0.188136 0.435612 0.009248 O\n0.811864 0.564388 0.990752 O\n0.296965 0.438676 0.111727 O\n0.703035 0.561324 0.888273 O\n0.410441 0.429645 0.218333 O\n0.589559 0.570355 0.781667 O\n0.974992 0.349177 0.576769 O\n0.025008 0.650823 0.423231 O\n0.741331 0.187343 0.578804 O\n0.258669 0.812657 0.421196 O\n0.950369 0.091919 0.639630 O\n0.049631 0.908081 0.360370 O\n0.939384 0.223355 0.482158 O\n0.060616 0.776645 0.517842 O\n0.135440 0.139015 0.538023 O\n0.864560 0.860985 0.461977 O\n0.089779 0.016883 0.452295 O\n0.910221 0.983117 0.547705 O\n0.186186 0.389717 0.464247 O\n0.813814 0.610283 0.535753 O\n0.120810 0.258324 0.380232 O\n0.879190 0.741676 0.619768 O\n0.329909 0.163080 0.440201 O\n0.670091 0.836920 0.559799 O\n0.088487 0.150301 0.283767 O\n0.911513 0.849699 0.716233 O\n0.288216 0.052991 0.351768 O\n0.711784 0.947009 0.648232 O\n0.489269 0.046215 0.591887 O\n0.510731 0.953785 0.408113 O\n0.696978 0.076605 0.491739 O\n0.303022 0.923395 0.508261 O\n0.889309 0.110487 0.389489 O\n0.110691 0.889513 0.610511 O\n0.009387 0.193999 0.074656 O\n0.990613 0.806001 0.925344 O\n0.196398 0.129170 0.169839 O\n0.803602 0.870830 0.830161 O\n0.901103 0.057690 0.193076 O\n0.098897 0.942310 0.806924 O\n0.880744 0.211318 0.926906 O\n0.119256 0.788682 0.073094 O\n0.737088 0.149643 0.829566 O\n0.262912 0.850357 0.170434 O\n0.036502 0.217737 0.813958 O\n0.963498 0.782263 0.186042 O\n0.264310 0.051537 0.055966 O\n0.735690 0.948463 0.944034 O\n0.136975 0.062404 0.918844 O\n0.863025 0.937596 0.081156 O\n0.462981 0.333018 0.690747 O\n0.537019 0.666983 0.309253 O\n0.337440 0.288086 0.582828 O\n0.662560 0.711914 0.417172 O\n0.598439 0.427607 0.573591 O\n0.401561 0.572393 0.426409 O\n0.748820 0.332766 0.332949 O\n0.251180 0.667234 0.667051 O\n0.813214 0.454792 0.434437 O\n0.186786 0.545208 0.565563 O\n0.550707 0.311748 0.447449 O\n0.449293 0.688252 0.552551 O\n0.180054 0.387803 0.683446 O\n0.819946 0.612197 0.316555 O\n0.442630 0.390613 0.338873 O\n0.557370 0.609387 0.661127 O\n0.323713 0.255422 0.796527 O\n0.676287 0.744578 0.203474 O\n0.484755 0.034481 0.825219 O\n0.515245 0.965519 0.174781 O\n0.065035 0.515568 0.199804 O\n0.934965 0.484432 0.800196 O\n0.841773 0.325733 0.217742 O\n0.158227 0.674267 0.782258 O\n0.186695 0.091002 0.701868 O\n0.813305 0.908998 0.298132 O\n0.740362 0.254553 0.706593 O\n0.259638 0.745447 0.293407 O\n0.088330 0.505702 0.311024 O\n0.911670 0.494298 0.688976 O\n0.524350 0.097849 0.264430 O\n0.475650 0.902151 0.735570 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Y",
"V",
"H",
"O"
],
"chemical_system": "H-O-V-Y",
"density": 2.352309083090618,
"density_atomic": 0.1012125887920485,
"volume": 2213.1634283184935,
"volume_molar": 5.94999182599024,
"formula_full": "Y4 V20 H96 O104",
"formula_reduced": "YV5(H12O13)2",
"formula_anonymous": "AB5C24D26",
"energy": -1432.3246094,
"energy_per_atom": -6.394306291964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1326.8766094,
"band_gap": 2.4156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.846000Z",
"spacegroup": 2
},
{
"id": "mp-15250",
"created_at": "2022-09-04T14:42:07.193583Z",
"structure_string": "Na16 Cd16 P48 O144\n1.0\n14.915079 0.000000 0.000000\n0.000000 14.920342 0.000000\n0.000000 0.000000 15.016582\nO Na P Cd\n144 16 48 16\ndirect\n0.522847 0.515320 0.653722 O\n0.022847 0.484680 0.846278 O\n0.977153 0.015320 0.346278 O\n0.477153 0.984680 0.153722 O\n0.519027 0.373713 0.739336 O\n0.019027 0.626287 0.760664 O\n0.980973 0.873713 0.260664 O\n0.480973 0.126287 0.239336 O\n0.375920 0.449280 0.697686 O\n0.875920 0.550720 0.802314 O\n0.124080 0.949280 0.302314 O\n0.624080 0.050720 0.197686 O\n0.475846 0.516646 0.821107 O\n0.975846 0.483354 0.678893 O\n0.024154 0.016646 0.178893 O\n0.524154 0.983354 0.321107 O\n0.460481 0.301537 0.877622 O\n0.960481 0.698463 0.622378 O\n0.039519 0.801537 0.122378 O\n0.539519 0.198463 0.377622 O\n0.579977 0.225815 0.778334 O\n0.079977 0.774185 0.721666 O\n0.920023 0.725815 0.221666 O\n0.420023 0.274185 0.278334 O\n0.411798 0.240090 0.731197 O\n0.911798 0.759910 0.768803 O\n0.088202 0.740090 0.268803 O\n0.588202 0.259910 0.231197 O\n0.375670 0.230289 0.004688 O\n0.875670 0.769711 0.495312 O\n0.124330 0.730289 0.995312 O\n0.624330 0.269711 0.504688 O\n0.527655 0.174211 0.974154 O\n0.027655 0.825789 0.525846 O\n0.972345 0.674211 0.025846 O\n0.472345 0.325789 0.474154 O\n0.505111 0.338324 0.031191 O\n0.005111 0.661676 0.468809 O\n0.994889 0.838324 0.968809 O\n0.494889 0.161676 0.531191 O\n0.235383 0.222014 0.092052 O\n0.735383 0.777986 0.407948 O\n0.264617 0.722014 0.907948 O\n0.764617 0.277986 0.592052 O\n0.232265 0.275557 0.926400 O\n0.732265 0.724443 0.573600 O\n0.267735 0.775557 0.073600 O\n0.767735 0.224443 0.426400 O\n0.298355 0.371639 0.053309 O\n0.798355 0.628361 0.446691 O\n0.201645 0.871639 0.946691 O\n0.701645 0.128361 0.553309 O\n0.265856 0.518882 0.124052 O\n0.765856 0.481118 0.375948 O\n0.234144 0.018882 0.875948 O\n0.734144 0.981118 0.624052 O\n0.343737 0.514287 0.977175 O\n0.843737 0.485713 0.522825 O\n0.156263 0.014287 0.022825 O\n0.656263 0.985713 0.477175 O\n0.174395 0.472749 0.988879 O\n0.674395 0.527251 0.511121 O\n0.325605 0.972749 0.011121 O\n0.825605 0.027251 0.488879 O\n0.127436 0.458041 0.196549 O\n0.627436 0.541959 0.303451 O\n0.372564 0.958041 0.803451 O\n0.872564 0.041959 0.696549 O\n0.223235 0.582748 0.269842 O\n0.723235 0.417252 0.230158 O\n0.276765 0.082748 0.730158 O\n0.776765 0.917252 0.769842 O\n0.275598 0.416081 0.259635 O\n0.775598 0.583919 0.240365 O\n0.224402 0.916081 0.740365 O\n0.724402 0.083919 0.759635 O\n0.027081 0.514300 0.324351 O\n0.527081 0.485700 0.175649 O\n0.472919 0.014300 0.675649 O\n0.972919 0.985700 0.824351 O\n0.977284 0.518447 0.157489 O\n0.477284 0.481553 0.342511 O\n0.522716 0.018447 0.842511 O\n0.022716 0.981553 0.657489 O\n0.987702 0.373925 0.237228 O\n0.487702 0.626075 0.262772 O\n0.512298 0.873925 0.762772 O\n0.012298 0.126075 0.737228 O\n0.921065 0.229101 0.278418 O\n0.421065 0.770899 0.221582 O\n0.578935 0.729101 0.721582 O\n0.078935 0.270899 0.778418 O\n0.087867 0.236060 0.225551 O\n0.587867 0.763940 0.274449 O\n0.412133 0.736060 0.774449 O\n0.912133 0.263940 0.725551 O\n0.047724 0.297684 0.374173 O\n0.547724 0.702316 0.125827 O\n0.452276 0.797684 0.625827 O\n0.952276 0.202316 0.874173 O\n0.982611 0.342786 0.520893 O\n0.482611 0.657214 0.979107 O\n0.517389 0.842786 0.479107 O\n0.017389 0.157214 0.020893 O\n0.982333 0.173905 0.474990 O\n0.482333 0.826095 0.025010 O\n0.517667 0.673905 0.525010 O\n0.017667 0.326095 0.974990 O\n0.124679 0.257224 0.516523 O\n0.624679 0.742776 0.983477 O\n0.375321 0.757224 0.483477 O\n0.875321 0.242776 0.016523 O\n0.208549 0.126819 0.450216 O\n0.708549 0.873181 0.049784 O\n0.291451 0.626819 0.549784 O\n0.791451 0.373181 0.950216 O\n0.274980 0.225695 0.575623 O\n0.774980 0.774305 0.924377 O\n0.225020 0.725695 0.424377 O\n0.725020 0.274305 0.075623 O\n0.256632 0.280146 0.410861 O\n0.756632 0.719854 0.089139 O\n0.243368 0.780146 0.589139 O\n0.743368 0.219854 0.910861 O\n0.332233 0.029369 0.521918 O\n0.832233 0.970631 0.978082 O\n0.167767 0.529369 0.478082 O\n0.667767 0.470631 0.021918 O\n0.165166 0.977661 0.510404 O\n0.665166 0.022339 0.989596 O\n0.334834 0.477661 0.489596 O\n0.834834 0.522339 0.010404 O\n0.268713 0.989631 0.375483 O\n0.768713 0.010369 0.124517 O\n0.231287 0.489631 0.624517 O\n0.731287 0.510369 0.875483 O\n0.221556 0.075513 0.236794 O\n0.721556 0.924487 0.263206 O\n0.278444 0.575513 0.763206 O\n0.778444 0.424487 0.736794 O\n0.269779 0.907316 0.231945 O\n0.769779 0.092684 0.268055 O\n0.230221 0.407316 0.768055 O\n0.730221 0.592684 0.731945 O\n0.993673 0.998964 0.004013 Na\n0.493673 0.001036 0.495987 Na\n0.506327 0.498964 0.995987 Na\n0.006327 0.501036 0.504013 Na\n0.004484 0.504921 0.002034 Na\n0.504484 0.495079 0.497966 Na\n0.495516 1.004921 0.997966 Na\n0.995516 -0.004921 0.502034 Na\n0.743753 0.256186 0.749942 Na\n0.243753 0.743814 0.750058 Na\n0.756247 0.756186 0.250058 Na\n0.256247 0.243814 0.249942 Na\n0.741004 0.754613 0.754879 Na\n0.241004 0.245387 0.745121 Na\n0.758996 0.254613 0.245121 Na\n0.258996 0.745387 0.254879 Na\n0.476025 0.472198 0.731312 P\n0.976025 0.527802 0.768688 P\n0.023975 0.972198 0.268688 P\n0.523975 0.027802 0.231312 P\n0.493098 0.276568 0.778116 P\n0.993098 0.723432 0.721884 P\n0.006902 0.776568 0.221884 P\n0.506902 0.223432 0.278116 P\n0.475020 0.259755 0.975904 P\n0.975020 0.740245 0.524096 P\n0.024980 0.759755 0.024096 P\n0.524980 0.240245 0.475904 P\n0.276979 0.272423 0.016024 P\n0.776979 0.727577 0.483976 P\n0.223021 0.772423 0.983976 P\n0.723021 0.227577 0.516024 P\n0.267708 0.472206 0.027409 P\n0.767708 0.527794 0.472591 P\n0.232292 0.972206 0.972591 P\n0.732292 0.027793 0.527409 P\n0.226282 0.494690 0.221093 P\n0.726282 0.505310 0.278907 P\n0.273718 0.994690 0.778907 P\n0.773718 0.005310 0.721093 P\n0.026619 0.474031 0.232560 P\n0.526619 0.525969 0.267440 P\n0.473381 0.974031 0.767440 P\n0.973381 0.025969 0.732560 P\n0.010399 0.275876 0.275554 P\n0.510399 0.724124 0.224446 P\n0.489601 0.775876 0.724446 P\n0.989601 0.224124 0.775554 P\n0.025755 0.264747 0.474389 P\n0.525755 0.735253 0.025611 P\n0.474245 0.764747 0.525611 P\n0.974245 0.235253 0.974389 P\n0.224189 0.226610 0.489210 P\n0.724189 0.773390 0.010790 P\n0.275811 0.726610 0.510790 P\n0.775811 0.273390 0.989210 P\n0.244304 0.027247 0.473072 P\n0.744304 0.972753 0.026928 P\n0.255696 0.527247 0.526928 P\n0.755696 0.472753 0.973072 P\n0.223684 0.983756 0.278242 P\n0.723684 0.016244 0.221758 P\n0.276316 0.483756 0.721758 P\n0.776316 0.516244 0.778242 P\n0.634647 0.117517 0.876107 Cd\n0.134647 0.882483 0.623893 Cd\n0.865353 0.617517 0.123893 Cd\n0.365353 0.382483 0.376107 Cd\n0.376781 0.625127 0.875181 Cd\n0.876781 0.374873 0.624819 Cd\n0.123219 0.125127 0.124819 Cd\n0.623219 0.874873 0.375181 Cd\n0.627494 0.621048 0.623763 Cd\n0.127494 0.378952 0.876237 Cd\n0.872506 0.121048 0.376237 Cd\n0.372506 0.878952 0.123763 Cd\n0.884515 0.868392 0.870975 Cd\n0.384515 0.131608 0.629025 Cd\n0.615485 0.368392 0.129025 Cd\n0.115485 0.631608 0.370975 Cd\n",
"nsites": 224,
"nelements": 4,
"elements": [
"O",
"Na",
"P",
"Cd"
],
"chemical_system": "Cd-Na-O-P",
"density": 2.9600981846533267,
"density_atomic": 0.06703052028069988,
"volume": 3341.761320991811,
"volume_molar": 8.984177259525103,
"formula_full": "Na16 Cd16 P48 O144",
"formula_reduced": "NaCd(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1573.43996388,
"energy_per_atom": -7.024285553035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1474.51196388,
"band_gap": 4.6856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.242000Z",
"spacegroup": 19
}
]
}