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{
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{
"id": "mp-652092",
"created_at": "2022-09-04T14:42:54.021821Z",
"structure_string": "Fe16 Pb4 C64 O64\n1.0\n19.988460 0.000000 0.000000\n0.000000 11.054337 0.000000\n0.000000 0.150157 12.056109\nFe Pb C O\n16 4 64 64\ndirect\n0.349960 0.461803 0.139776 Fe\n0.339129 0.433127 0.379539 Fe\n0.839129 0.566873 0.120461 Fe\n0.395753 0.034608 0.229529 Fe\n0.650040 0.538197 0.860224 Fe\n0.660871 0.566873 0.620461 Fe\n0.150040 0.461803 0.639776 Fe\n0.104247 0.034608 0.729529 Fe\n0.604247 0.965392 0.770471 Fe\n0.160871 0.433127 0.879539 Fe\n0.977836 0.171683 0.770445 Fe\n0.522164 0.171683 0.270445 Fe\n0.022164 0.828317 0.229555 Fe\n0.477836 0.828317 0.729555 Fe\n0.849960 0.538197 0.360224 Fe\n0.895753 0.965392 0.270471 Fe\n0.400974 0.272606 0.250128 Pb\n0.900974 0.727394 0.249872 Pb\n0.099026 0.272606 0.750128 Pb\n0.599026 0.727394 0.749872 Pb\n0.125336 0.033601 0.875448 C\n0.189173 0.607269 0.646277 C\n0.288244 0.564626 0.401705 C\n0.310827 0.607269 0.146277 C\n0.062146 0.891576 0.735560 C\n0.935720 0.486632 0.357494 C\n0.189880 0.006911 0.697559 C\n0.917277 0.485014 0.120573 C\n0.640072 0.566342 0.003374 C\n0.771277 0.675294 0.129483 C\n0.359928 0.433658 0.996626 C\n0.562146 0.108424 0.764440 C\n0.497377 0.847879 0.583798 C\n0.631364 0.630459 0.493397 C\n0.211756 0.564626 0.901705 C\n0.728723 0.675294 0.629483 C\n0.997377 0.152121 0.916202 C\n0.532648 0.207874 0.124864 C\n0.967352 0.207874 0.624864 C\n0.502623 0.152121 0.416202 C\n0.427750 0.702353 0.695420 C\n0.131364 0.369541 0.006603 C\n0.874664 0.966399 0.124552 C\n0.271277 0.324706 0.370517 C\n0.002623 0.847879 0.083798 C\n0.437854 0.891576 0.235560 C\n0.572250 0.297647 0.304580 C\n0.868636 0.630459 0.993397 C\n0.086426 0.061674 0.583953 C\n0.435720 0.513368 0.142506 C\n0.810120 0.993089 0.302441 C\n0.577907 0.043964 0.265879 C\n0.625336 0.966399 0.624552 C\n0.072250 0.702353 0.195420 C\n0.788244 0.435374 0.098295 C\n0.467352 0.792126 0.875136 C\n0.922093 0.043964 0.765879 C\n0.927750 0.297647 0.804580 C\n0.082723 0.514986 0.879427 C\n0.913574 0.938326 0.416047 C\n0.310120 0.006911 0.197559 C\n0.689173 0.392731 0.853723 C\n0.228723 0.324706 0.870517 C\n0.422093 0.956036 0.734121 C\n0.937854 0.108424 0.264440 C\n0.222962 0.366302 0.643046 C\n0.277038 0.366302 0.143046 C\n0.368636 0.369541 0.506603 C\n0.722962 0.633698 0.856954 C\n0.417277 0.514986 0.379427 C\n0.689880 0.993089 0.802441 C\n0.374664 0.033601 0.375448 C\n0.564280 0.486632 0.857494 C\n0.810827 0.392731 0.353723 C\n0.032648 0.792126 0.375136 C\n0.077907 0.956036 0.234121 C\n0.413574 0.061674 0.083953 C\n0.777038 0.633698 0.356954 C\n0.711756 0.435374 0.598295 C\n0.140072 0.433658 0.496626 C\n0.582723 0.485014 0.620573 C\n0.064280 0.513368 0.642506 C\n0.859928 0.566342 0.503374 C\n0.586426 0.938326 0.916047 C\n0.536782 0.202744 0.760153 O\n0.468452 0.562957 0.391569 O\n0.968452 0.437043 0.108431 O\n0.365809 0.418873 0.901922 O\n0.463218 0.797256 0.239847 O\n0.270655 0.251922 0.870004 O\n0.892250 0.668537 0.912282 O\n0.785923 0.297737 0.352877 O\n0.714077 0.297737 0.852877 O\n0.243759 0.650865 0.915866 O\n0.245566 0.987145 0.677261 O\n0.767035 0.702065 0.862434 O\n0.504402 0.854711 0.488219 O\n0.642420 0.972441 0.532379 O\n0.745566 0.012855 0.822739 O\n0.921367 0.925750 0.511048 O\n0.392250 0.331463 0.587718 O\n0.232965 0.297935 0.137566 O\n0.267035 0.297935 0.637566 O\n0.615871 0.965052 0.262736 O\n0.634191 0.581127 0.098078 O\n0.106657 0.621946 0.171487 O\n0.606657 0.378054 0.328513 O\n0.384129 0.034948 0.737264 O\n0.229345 0.251922 0.370004 O\n0.454892 0.764850 0.966275 O\n0.995598 0.854711 0.988219 O\n0.531548 0.437043 0.608431 O\n0.508968 0.455118 0.864205 O\n0.756241 0.349135 0.084134 O\n0.857580 0.972441 0.032379 O\n0.884129 0.965052 0.762736 O\n0.770655 0.748078 0.629996 O\n0.607750 0.668537 0.412282 O\n0.491032 0.544882 0.135795 O\n0.031548 0.562957 0.891569 O\n0.045108 0.764850 0.466275 O\n0.036782 0.797256 0.739847 O\n0.893343 0.378054 0.828513 O\n0.393343 0.621946 0.671487 O\n0.865809 0.581127 0.598078 O\n0.963218 0.202744 0.260153 O\n0.004402 0.145289 0.011781 O\n0.254434 0.987145 0.177261 O\n0.495598 0.145289 0.511781 O\n0.421367 0.074250 0.988952 O\n0.115871 0.034948 0.237264 O\n0.743759 0.349135 0.584134 O\n0.008968 0.544882 0.635795 O\n0.285923 0.702263 0.147123 O\n0.078633 0.074250 0.488952 O\n0.142420 0.027559 0.967621 O\n0.134191 0.418873 0.401922 O\n0.732965 0.702065 0.362434 O\n0.545108 0.235150 0.033725 O\n0.754434 0.012855 0.322739 O\n0.256241 0.650865 0.415866 O\n0.729345 0.748078 0.129996 O\n0.578633 0.925750 0.011048 O\n0.214077 0.702263 0.647123 O\n0.107750 0.331463 0.087718 O\n0.991032 0.455118 0.364205 O\n0.954892 0.235150 0.533725 O\n0.357580 0.027559 0.467621 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Pb",
"C",
"O"
],
"chemical_system": "C-Fe-O-Pb",
"density": 2.191043873073155,
"density_atomic": 0.055557476842231224,
"volume": 2663.907873647349,
"volume_molar": 10.839478504578803,
"formula_full": "Fe16 Pb4 C64 O64",
"formula_reduced": "Fe4Pb(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1142.93992912,
"energy_per_atom": -7.722567088648648,
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"is_stable": null,
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"band_gap": 2.1198,
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"is_magnetic": false,
"total_magnetization": 8.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.613000Z",
"spacegroup": 14
},
{
"id": "mp-1076895",
"created_at": "2022-09-04T14:41:00.904723Z",
"structure_string": "K20 Na12 Ta8 Nb24 O80\n1.0\n-0.017127 0.014424 11.524976\n11.559570 -0.021473 -0.016495\n-5.801407 15.791696 -5.734123\nK Na Ta Nb O\n20 12 8 24 80\ndirect\n0.305125 0.061972 0.122897 K\n0.310684 0.563434 0.116231 K\n0.796151 0.062077 0.108942 K\n0.811881 0.561978 0.122688 K\n0.812135 0.570255 0.622852 K\n0.200997 0.934943 0.387867 K\n0.190946 0.928611 0.878082 K\n0.691317 0.443580 0.383059 K\n0.684714 0.424831 0.879355 K\n0.694805 0.938037 0.379706 K\n0.688876 0.920979 0.875221 K\n0.044378 0.296252 0.113260 K\n0.063389 0.797263 0.117364 K\n0.555657 0.312796 0.121304 K\n0.561388 0.808526 0.122557 K\n0.438055 0.193268 0.380920 K\n0.452583 0.699757 0.389660 K\n0.445207 0.704624 0.890088 K\n0.947353 0.692001 0.379786 K\n0.936615 0.692361 0.875713 K\n0.296984 0.076144 0.603979 Na\n0.303974 0.569094 0.602941 Na\n0.801897 0.066193 0.598787 Na\n0.202953 0.441223 0.402809 Na\n0.198232 0.432515 0.896321 Na\n0.050085 0.281062 0.605844 Na\n0.058416 0.793853 0.608627 Na\n0.554154 0.292649 0.604294 Na\n0.556063 0.789499 0.608830 Na\n0.443276 0.210412 0.896562 Na\n0.954621 0.214117 0.404566 Na\n0.944722 0.211961 0.898567 Na\n0.998199 0.997673 0.999692 Ta\n0.998677 0.495877 0.999847 Ta\n0.498314 0.000725 0.999210 Ta\n0.507281 0.004292 0.507128 Ta\n0.498995 0.498694 0.998079 Ta\n0.247240 0.248127 0.999135 Ta\n0.249725 0.747541 0.999426 Ta\n0.750894 0.747634 0.001084 Ta\n0.004321 0.000493 0.501598 Nb\n0.007542 0.503367 0.504828 Nb\n0.506659 0.502139 0.503467 Nb\n0.254164 0.254982 0.503427 Nb\n0.257501 0.752109 0.504947 Nb\n0.744510 0.246436 0.997309 Nb\n0.756870 0.251256 0.501393 Nb\n0.759011 0.751770 0.503997 Nb\n0.098529 0.090563 0.253817 Nb\n0.085578 0.088319 0.747514 Nb\n0.146196 0.582112 0.254358 Nb\n0.141646 0.566144 0.749617 Nb\n0.627613 0.111962 0.251313 Nb\n0.582195 0.082036 0.745578 Nb\n0.615850 0.612298 0.251932 Nb\n0.590859 0.575270 0.746784 Nb\n0.350502 0.405350 0.253222 Nb\n0.345598 0.424629 0.747145 Nb\n0.374623 0.889711 0.254041 Nb\n0.372399 0.928131 0.746445 Nb\n0.870937 0.390500 0.252075 Nb\n0.866611 0.389926 0.747923 Nb\n0.898921 0.928162 0.253401 Nb\n0.875361 0.937445 0.748033 Nb\n0.127117 0.128507 0.503115 O\n0.119001 0.118794 0.994822 O\n0.132426 0.625919 0.501884 O\n0.120975 0.615332 0.987448 O\n0.626892 0.125108 0.501901 O\n0.611315 0.117681 0.988146 O\n0.631305 0.630939 0.505891 O\n0.625769 0.623797 0.999357 O\n0.121743 0.367581 0.994508 O\n0.134061 0.379571 0.508518 O\n0.121517 0.869073 0.994964 O\n0.139382 0.881455 0.514415 O\n0.614927 0.372487 0.995046 O\n0.632477 0.379306 0.510889 O\n0.624439 0.873923 0.999553 O\n0.637588 0.889905 0.519292 O\n0.380366 0.125696 0.503714 O\n0.368111 0.121859 0.991275 O\n0.378861 0.623126 0.501942 O\n0.368557 0.621056 0.992857 O\n0.876375 0.122508 0.492989 O\n0.871569 0.112903 0.988086 O\n0.882382 0.628499 0.502964 O\n0.875105 0.619567 0.996323 O\n0.368206 0.370282 0.994073 O\n0.379092 0.377991 0.507429 O\n0.371687 0.874970 0.998330 O\n0.389995 0.884430 0.515564 O\n0.875196 0.372914 0.998400 O\n0.888168 0.378735 0.513357 O\n0.871061 0.867424 0.991286 O\n0.885096 0.880877 0.507424 O\n0.052542 0.056439 0.123495 O\n0.061068 0.091004 0.636477 O\n0.073711 0.556986 0.125638 O\n0.092689 0.591516 0.643842 O\n0.557733 0.069352 0.121025 O\n0.566145 0.099407 0.638872 O\n0.556805 0.563627 0.122079 O\n0.569043 0.581590 0.637152 O\n0.439211 0.434048 0.373158 O\n0.429244 0.436227 0.864750 O\n0.442248 0.932179 0.379427 O\n0.434296 0.920005 0.858060 O\n0.939795 0.426121 0.375236 O\n0.934081 0.410786 0.867925 O\n0.949866 0.928155 0.369058 O\n0.938124 0.920650 0.856791 O\n0.303222 0.310622 0.124604 O\n0.318382 0.305962 0.636825 O\n0.308861 0.805796 0.121576 O\n0.341404 0.797067 0.642622 O\n0.805291 0.303501 0.122894 O\n0.830600 0.282807 0.633836 O\n0.824469 0.816785 0.126742 O\n0.851107 0.809057 0.645352 O\n0.185935 0.189140 0.373350 O\n0.176309 0.185064 0.864647 O\n0.196666 0.689030 0.372843 O\n0.195341 0.688434 0.860659 O\n0.689303 0.199243 0.373888 O\n0.673486 0.182177 0.859113 O\n0.687024 0.694891 0.377183 O\n0.676527 0.674843 0.866812 O\n0.489792 0.006212 0.248515 O\n0.409192 0.098588 0.746714 O\n0.481124 0.513822 0.249574 O\n0.417141 0.576733 0.737495 O\n0.934893 0.107487 0.264518 O\n0.911882 0.108595 0.748845 O\n0.985650 0.508571 0.246781 O\n0.972764 0.517818 0.747444 O\n0.189336 0.416534 0.265224 O\n0.171433 0.393504 0.749966 O\n0.233145 0.980662 0.249283 O\n0.197222 0.954634 0.735840 O\n0.746404 0.505071 0.249937 O\n0.706079 0.445302 0.738245 O\n0.735625 0.986721 0.247614 O\n0.698072 0.953078 0.734865 O\n",
"nsites": 144,
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"elements": [
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"Ta",
"Nb",
"O"
],
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"volume": 2103.3444082242527,
"volume_molar": 8.796275064642607,
"formula_full": "K20 Na12 Ta8 Nb24 O80",
"formula_reduced": "K5Na3Ta2Nb6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1142.77981638,
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"energy_uncorrected": -1087.81981638,
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"updated_at": "2021-11-28T01:34:57.306000Z",
"spacegroup": 1
},
{
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{
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"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-Na-S",
"density": 4.603062056721785,
"density_atomic": 0.04940729211007097,
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"updated_at": "2021-11-28T01:38:44.133000Z",
"spacegroup": 6
},
{
"id": "mp-1247589",
"created_at": "2022-09-04T14:48:20.520182Z",
"structure_string": "Sr8 Ca24 Mn32 O84\n1.0\n11.057508 -0.045478 -0.112527\n-0.059150 15.620185 -0.034663\n-0.109488 -0.022794 11.003377\nSr Ca Mn O\n8 24 32 84\ndirect\n0.999238 0.113304 0.502178 Sr\n0.999388 0.112692 0.000939 Sr\n0.508310 0.386514 0.989406 Sr\n0.503229 0.382659 0.507673 Sr\n0.236930 0.386350 0.243781 Sr\n0.242563 0.396033 0.764404 Sr\n0.232296 0.116787 0.249141 Sr\n0.230627 0.111815 0.750641 Sr\n0.004241 0.622264 0.510412 Ca\n0.011822 0.619865 0.993094 Ca\n0.544212 0.126014 0.475945 Ca\n0.543301 0.129392 0.983189 Ca\n0.529628 0.629108 0.513055 Ca\n0.533437 0.622413 0.974780 Ca\n0.516967 0.858300 0.986362 Ca\n0.491412 0.866086 0.509354 Ca\n0.964037 0.387892 0.001429 Ca\n0.961649 0.387614 0.499895 Ca\n0.957844 0.881234 0.998646 Ca\n0.966819 0.872569 0.511756 Ca\n0.226647 0.886751 0.269256 Ca\n0.216326 0.870563 0.736744 Ca\n0.767765 0.381763 0.254918 Ca\n0.748946 0.388892 0.756586 Ca\n0.764741 0.869655 0.256061 Ca\n0.743171 0.866206 0.752448 Ca\n0.236519 0.625964 0.260110 Ca\n0.268732 0.629089 0.737437 Ca\n0.779221 0.118786 0.250381 Ca\n0.778960 0.121337 0.749543 Ca\n0.780846 0.620223 0.252592 Ca\n0.770568 0.622611 0.756647 Ca\n0.991880 0.992653 0.253620 Mn\n0.990696 0.991521 0.753411 Mn\n0.002370 0.502539 0.248900 Mn\n0.998144 0.502116 0.752265 Mn\n0.508483 0.980289 0.230497 Mn\n0.509588 0.988495 0.732156 Mn\n0.506893 0.495288 0.242435 Mn\n0.499152 0.504464 0.747266 Mn\n0.245534 0.991477 0.017216 Mn\n0.242921 0.996622 0.515111 Mn\n0.251419 0.515800 0.007227 Mn\n0.236395 0.498874 0.507796 Mn\n0.740197 0.999618 0.994481 Mn\n0.742859 0.996591 0.494745 Mn\n0.752463 0.505102 0.001766 Mn\n0.746569 0.503818 0.502680 Mn\n0.267689 0.239255 0.964120 Mn\n0.266725 0.245589 0.465366 Mn\n0.259959 0.752857 0.974422 Mn\n0.247479 0.750726 0.497101 Mn\n0.754584 0.249605 0.005131 Mn\n0.754491 0.249416 0.505409 Mn\n0.754784 0.746301 0.000438 Mn\n0.752134 0.745719 0.505246 Mn\n0.990289 0.253203 0.260450 Mn\n0.990228 0.256278 0.763849 Mn\n0.996312 0.749560 0.262862 Mn\n0.996395 0.749426 0.748563 Mn\n0.523183 0.256765 0.255854 Mn\n0.521999 0.252976 0.752148 Mn\n0.520917 0.748372 0.264217 Mn\n0.503531 0.748071 0.747816 Mn\n0.097483 0.771466 0.606596 O\n0.588110 0.254447 0.097862 O\n0.589476 0.247742 0.595048 O\n0.597393 0.753870 0.109877 O\n0.601652 0.762464 0.603455 O\n0.406589 0.204904 0.354648 O\n0.406151 0.205206 0.858794 O\n0.405305 0.699395 0.363463 O\n0.410760 0.731159 0.899224 O\n0.900319 0.244246 0.415634 O\n0.901435 0.242603 0.918036 O\n0.892154 0.729713 0.405843 O\n0.898855 0.732985 0.901320 O\n0.150439 0.249473 0.322813 O\n0.153822 0.249494 0.829917 O\n0.158208 0.749889 0.333696 O\n0.146400 0.739308 0.844974 O\n0.657328 0.221772 0.349905 O\n0.658897 0.225379 0.854135 O\n0.657085 0.717975 0.355872 O\n0.650598 0.728388 0.855647 O\n0.355679 0.764308 0.645115 O\n0.851653 0.269986 0.151816 O\n0.853620 0.274857 0.652279 O\n0.866183 0.770538 0.139768 O\n0.851128 0.769529 0.646300 O\n0.360868 0.519376 0.160069 O\n0.363042 0.500568 0.627866 O\n0.350723 0.996988 0.169129 O\n0.351850 0.989403 0.663407 O\n0.860190 0.486946 0.143306 O\n0.859346 0.481725 0.641393 O\n0.847267 0.980611 0.137874 O\n0.845150 0.978700 0.638340 O\n0.143224 0.005723 0.370728 O\n0.148808 0.995073 0.871700 O\n0.147140 0.510378 0.354366 O\n0.144651 0.526872 0.859108 O\n0.630024 0.023993 0.339646 O\n0.627828 0.032639 0.842041 O\n0.617795 0.524237 0.370146 O\n0.641393 0.515344 0.861977 O\n0.387468 0.516696 0.895457 O\n0.879614 0.010523 0.385234 O\n0.879277 0.009125 0.888258 O\n0.888973 0.518225 0.387354 O\n0.890212 0.515919 0.893966 O\n0.107334 0.483391 0.104002 O\n0.097594 0.479274 0.614238 O\n0.098203 0.973589 0.121939 O\n0.098381 0.978659 0.621913 O\n0.614419 0.499307 0.109728 O\n0.615077 0.491376 0.618228 O\n0.584990 0.992876 0.076816 O\n0.587770 0.994884 0.577745 O\n0.993529 0.379054 0.280557 O\n0.003542 0.380220 0.792039 O\n0.992814 0.870377 0.292797 O\n0.993768 0.869732 0.789083 O\n0.473043 0.376780 0.275009 O\n0.487662 0.374226 0.758746 O\n0.480834 0.868914 0.293790 O\n0.520160 0.871984 0.780503 O\n0.492154 0.627747 0.722831 O\n0.996407 0.128262 0.227537 O\n0.996594 0.129629 0.732157 O\n0.004999 0.628181 0.216133 O\n0.985785 0.625299 0.717921 O\n0.244007 0.124473 0.020419 O\n0.244919 0.125875 0.527300 O\n0.224461 0.652120 0.051723 O\n0.224325 0.626658 0.521341 O\n0.750146 0.124180 0.036335 O\n0.753738 0.122267 0.533179 O\n0.751430 0.626521 0.036560 O\n0.747479 0.625770 0.543990 O\n0.272146 0.371473 0.488272 O\n0.283274 0.352714 0.008415 O\n0.281403 0.878367 0.472790 O\n0.294089 0.871032 0.001114 O\n0.741959 0.378028 0.467732 O\n0.746929 0.377064 0.973994 O\n0.742536 0.871158 0.463913 O\n0.739586 0.872836 0.968063 O\n",
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"elements": [
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"Mn",
"O"
],
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"formula_full": "Sr8 Ca24 Mn32 O84",
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},
{
"id": "mp-686708",
"created_at": "2022-09-04T14:41:59.967913Z",
"structure_string": "Rb16 Yb8 Ti8 P24 O96\n1.0\n10.385891 0.000000 0.000000\n0.000000 10.425338 0.000000\n0.000000 0.003813 20.730470\nYb Rb Ti P O\n8 16 8 24 96\ndirect\n0.913703 0.834266 0.042891 Yb\n0.852694 0.390263 0.421417 Yb\n0.586772 0.666816 0.788969 Yb\n0.587061 0.668464 0.296101 Yb\n0.413703 0.165734 0.957109 Yb\n0.352694 0.609737 0.578583 Yb\n0.087061 0.331536 0.703899 Yb\n0.086772 0.333184 0.211031 Yb\n0.932630 0.670384 0.715198 Rb\n0.925781 0.674758 0.215045 Rb\n0.790354 0.039514 0.853954 Rb\n0.795954 0.041997 0.354008 Rb\n0.708145 0.455449 0.602018 Rb\n0.709009 0.459425 0.103110 Rb\n0.574458 0.825033 0.962151 Rb\n0.569397 0.809004 0.464187 Rb\n0.425781 0.325242 0.784955 Rb\n0.432630 0.329616 0.284802 Rb\n0.295954 0.958003 0.645992 Rb\n0.290354 0.960486 0.146046 Rb\n0.208145 0.544551 0.397982 Rb\n0.209009 0.540575 0.896890 Rb\n0.069397 0.190996 0.535813 Rb\n0.074458 0.174967 0.037849 Rb\n0.919797 0.839586 0.542108 Ti\n0.856654 0.394271 0.928109 Ti\n0.644482 0.099669 0.679430 Ti\n0.642575 0.107009 0.175008 Ti\n0.419797 0.160414 0.457892 Ti\n0.356654 0.605729 0.071891 Ti\n0.142575 0.892991 0.824992 Ti\n0.144482 0.900331 0.320570 Ti\n0.956352 0.006295 0.687538 P\n0.952611 0.013497 0.191848 P\n0.891413 0.721334 0.387046 P\n0.882469 0.704140 0.881570 P\n0.762012 0.361388 0.772687 P\n0.755300 0.361662 0.266099 P\n0.727402 0.116777 0.523666 P\n0.739631 0.135144 0.020905 P\n0.640989 0.797656 0.629748 P\n0.612170 0.795495 0.132145 P\n0.546903 0.490063 0.942181 P\n0.532429 0.467309 0.440065 P\n0.452611 0.986503 0.808152 P\n0.456352 0.993705 0.312462 P\n0.391413 0.278666 0.612954 P\n0.382469 0.295860 0.118430 P\n0.255300 0.638338 0.733901 P\n0.262012 0.638612 0.227313 P\n0.239631 0.864856 0.979095 P\n0.227402 0.883223 0.476334 P\n0.140989 0.202344 0.370252 P\n0.112170 0.204505 0.867855 P\n0.032429 0.532691 0.559935 P\n0.046903 0.509937 0.057819 P\n0.995429 0.679255 0.565838 O\n0.992430 0.641789 0.073715 O\n0.996691 0.805676 0.352931 O\n0.002528 0.780419 0.855450 O\n0.970087 0.918233 0.626192 O\n0.979140 0.917184 0.138114 O\n0.941786 0.466930 0.511967 O\n0.978524 0.454720 0.995720 O\n0.934475 0.581375 0.384698 O\n0.915385 0.556493 0.883392 O\n0.895689 0.387568 0.746755 O\n0.893495 0.395790 0.247523 O\n0.877981 0.770027 0.458306 O\n0.848600 0.753852 0.948366 O\n0.809193 0.991463 0.515590 O\n0.836324 0.027667 0.007315 O\n0.810982 0.014119 0.707191 O\n0.804111 0.017515 0.207205 O\n0.794772 0.260767 0.988545 O\n0.794371 0.221995 0.485817 O\n0.766546 0.335457 0.847790 O\n0.742520 0.308652 0.334595 O\n0.774378 0.729207 0.833186 O\n0.763415 0.745330 0.352726 O\n0.761560 0.782067 0.584516 O\n0.720265 0.770564 0.084042 O\n0.724604 0.154833 0.596894 O\n0.732685 0.160910 0.095563 O\n0.703157 0.238412 0.739084 O\n0.705780 0.253085 0.218996 O\n0.695774 0.483169 0.957021 O\n0.672034 0.478500 0.461673 O\n0.669521 0.472241 0.759300 O\n0.668291 0.478641 0.253909 O\n0.673200 0.743824 0.695941 O\n0.644759 0.742167 0.198527 O\n0.606993 0.104396 0.994219 O\n0.588430 0.092583 0.496811 O\n0.602827 0.942979 0.633880 O\n0.580609 0.943639 0.136362 O\n0.525231 0.037910 0.746657 O\n0.532493 0.058255 0.256022 O\n0.522617 0.585066 0.887020 O\n0.507108 0.531787 0.374433 O\n0.489135 0.726709 0.103715 O\n0.530071 0.726974 0.597349 O\n0.504735 0.853749 0.824305 O\n0.510118 0.862410 0.329027 O\n0.492430 0.358211 0.926285 O\n0.495429 0.320745 0.434162 O\n0.496691 0.194324 0.647069 O\n0.502528 0.219581 0.144550 O\n0.479140 0.082816 0.861886 O\n0.470087 0.081767 0.373808 O\n0.478524 0.545280 0.004280 O\n0.441786 0.533070 0.488033 O\n0.434475 0.418625 0.615302 O\n0.415385 0.443507 0.116608 O\n0.393495 0.604210 0.752477 O\n0.395689 0.612432 0.253245 O\n0.377981 0.229973 0.541694 O\n0.348600 0.246148 0.051634 O\n0.336324 0.972333 0.992685 O\n0.309193 0.008537 0.484410 O\n0.304111 0.982485 0.792795 O\n0.310982 0.985881 0.292809 O\n0.294371 0.778005 0.514183 O\n0.294772 0.739233 0.011455 O\n0.242520 0.691348 0.665405 O\n0.266546 0.664543 0.152210 O\n0.263415 0.254670 0.647274 O\n0.274378 0.270793 0.166815 O\n0.220265 0.229436 0.915958 O\n0.261560 0.217933 0.415484 O\n0.232685 0.839090 0.904437 O\n0.224604 0.845167 0.403106 O\n0.205780 0.746915 0.781004 O\n0.203157 0.761588 0.260916 O\n0.172034 0.521500 0.538327 O\n0.195774 0.516831 0.042979 O\n0.168291 0.521359 0.746091 O\n0.169521 0.527759 0.240700 O\n0.173200 0.256176 0.304059 O\n0.144759 0.257833 0.801473 O\n0.088430 0.907417 0.503189 O\n0.106993 0.895604 0.005781 O\n0.102827 0.057021 0.366120 O\n0.080609 0.056361 0.863638 O\n0.032493 0.941745 0.743978 O\n0.025231 0.962090 0.253343 O\n0.007108 0.468213 0.625567 O\n0.022617 0.414934 0.112980 O\n0.030071 0.273026 0.402651 O\n0.989135 0.273291 0.896285 O\n0.010118 0.137590 0.670973 O\n0.004735 0.146251 0.175695 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Yb",
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 4.005240384937589,
"density_atomic": 0.0677174405185347,
"volume": 2244.6211616399855,
"volume_molar": 8.893042492283358,
"formula_full": "Rb16 Yb8 Ti8 P24 O96",
"formula_reduced": "Rb2YbTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1141.10851527,
"energy_per_atom": -7.507292863618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1075.15651527,
"band_gap": 0.0033,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9982875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.971000Z",
"spacegroup": 4
},
{
"id": "mp-1076505",
"created_at": "2022-09-04T14:42:22.511426Z",
"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:40:43.671982Z",
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{
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}