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{
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"structure_string": "Ag16 C48 N48 O32\n1.0\n7.900555 0.000000 0.000000\n-3.936927 14.910514 0.000000\n-3.912816 -5.991713 17.686124\nAg C N O\n16 48 48 32\ndirect\n0.934546 0.565564 0.787093 Ag\n0.079358 0.931969 0.711158 Ag\n0.767069 0.859604 0.077561 Ag\n0.420841 0.580838 0.948749 Ag\n0.228508 0.139224 0.922227 Ag\n0.603804 0.079249 0.446796 Ag\n0.769615 0.547947 0.323440 Ag\n0.226416 0.453919 0.677701 Ag\n0.667177 0.355081 0.576425 Ag\n0.602869 0.046033 0.820862 Ag\n0.579753 0.423785 0.052531 Ag\n0.061599 0.432262 0.210158 Ag\n0.917921 0.065309 0.287969 Ag\n0.329480 0.641068 0.421382 Ag\n0.404275 0.952787 0.177216 Ag\n0.393181 0.920857 0.550791 Ag\n0.480773 0.675871 0.216108 C\n0.820772 0.915203 0.387714 C\n0.258453 0.888902 0.333657 C\n0.516781 0.323165 0.783680 C\n0.846414 0.607858 0.540454 C\n0.140735 0.417994 0.394262 C\n0.362393 0.878711 0.993398 C\n0.800259 0.108296 0.039523 C\n0.551735 0.244482 0.340088 C\n0.740355 0.112297 0.668464 C\n0.335480 0.154963 0.531203 C\n0.447965 0.754827 0.660365 C\n0.568662 0.840986 0.846092 C\n0.637394 0.121005 0.005952 C\n0.335066 0.299634 0.165122 C\n0.468064 0.254773 0.160982 C\n0.017671 0.584103 0.112329 C\n0.175718 0.084496 0.612050 C\n0.861197 0.581306 0.606028 C\n0.171983 0.916533 0.894102 C\n0.154042 0.392626 0.460302 C\n0.010164 0.377290 0.492931 C\n0.001744 0.259137 0.704696 C\n0.369229 0.198834 0.335765 C\n0.619124 0.339718 0.345206 C\n0.153056 0.345464 0.970764 C\n0.181149 0.127084 0.555287 C\n0.825174 0.083711 0.105884 C\n0.664992 0.699227 0.835120 C\n0.846341 0.652966 0.030248 C\n0.464377 0.388368 0.832953 C\n0.989657 0.621276 0.507115 C\n0.198681 0.891622 0.960451 C\n0.536904 0.612506 0.166963 C\n0.983171 0.415692 0.889303 C\n0.434284 0.159237 0.155515 C\n0.630100 0.800775 0.664999 C\n0.000392 0.371385 0.945035 C\n0.537705 0.240033 0.795029 C\n0.382918 0.659029 0.654277 C\n0.908997 0.176514 0.717142 C\n0.534741 0.745863 0.841480 C\n0.999206 0.627159 0.055675 C\n0.090420 0.825616 0.284471 C\n0.661279 0.846229 0.469179 C\n0.459889 0.758953 0.204403 C\n0.813589 0.870880 0.443390 C\n0.996181 0.742038 0.295191 C\n0.035887 0.547978 0.159363 N\n0.420940 0.443811 0.873179 N\n0.878829 0.556318 0.659547 N\n0.584125 0.560681 0.125416 N\n0.216783 0.160485 0.330304 N\n0.317588 0.382097 0.495721 N\n0.227000 0.338748 0.169932 N\n0.325133 0.579532 0.650114 N\n0.889964 0.365027 0.520278 N\n0.128397 0.442563 0.340496 N\n0.918329 0.672883 0.305187 N\n0.353789 0.692253 0.830959 N\n0.465057 0.176974 0.510107 N\n0.601075 0.057152 0.628439 N\n0.399254 0.943043 0.373349 N\n0.783779 0.837893 0.670989 N\n0.560787 0.171684 0.805339 N\n0.406653 0.080017 0.152557 N\n0.499980 0.130855 0.978139 N\n0.870547 0.366644 0.985251 N\n0.683536 0.618815 0.505572 N\n0.005758 0.850362 0.224250 N\n0.059221 0.881797 0.995301 N\n0.977849 0.864919 0.483143 N\n0.077549 0.327139 0.692670 N\n0.166784 0.048138 0.658749 N\n0.018479 0.134094 0.515296 N\n0.430826 0.651061 0.276081 N\n0.966257 0.455117 0.844553 N\n0.500554 0.869525 0.021873 N\n0.678662 0.418508 0.347711 N\n0.831304 0.953843 0.342303 N\n0.715390 0.672456 0.008040 N\n0.668393 0.190408 0.330282 N\n0.995563 0.151693 0.776809 N\n0.837295 0.060239 0.160132 N\n0.570937 0.348647 0.724481 N\n0.329466 0.807819 0.669797 N\n0.533861 0.827376 0.492043 N\n0.587179 0.919244 0.847644 N\n0.939883 0.119117 0.004816 N\n0.159596 0.940188 0.839897 N\n0.283613 0.325632 0.993114 N\n0.108141 0.631526 0.478292 N\n0.647715 0.309054 0.170609 N\n0.131838 0.634179 0.016868 N\n0.441918 0.827892 0.193892 N\n0.773874 0.661545 0.827325 N\n0.448067 0.393234 0.466924 O\n0.231005 0.729855 0.826220 O\n0.670269 0.640999 0.445383 O\n0.440668 0.574524 0.285615 O\n0.171000 0.769334 0.671488 O\n0.081261 0.927375 0.215218 O\n0.120261 0.897709 0.463508 O\n0.552999 0.606812 0.534173 O\n0.260235 0.600780 0.036539 O\n0.852745 0.793688 0.179723 O\n0.914528 0.139482 0.943832 O\n0.770405 0.271196 0.172106 O\n0.919539 0.074528 0.785855 O\n0.388377 0.895365 0.675999 O\n0.608523 0.103132 0.325113 O\n0.567214 0.426937 0.717126 O\n0.319430 0.604847 0.825629 O\n0.332088 0.362873 0.557164 O\n0.151021 0.206312 0.820211 O\n0.681348 0.396738 0.177480 O\n0.874779 0.102889 0.534520 O\n0.375597 0.706501 0.320141 O\n0.088202 0.108870 0.034207 O\n0.121915 0.669841 0.965041 O\n0.883845 0.333277 0.038305 O\n0.624426 0.292510 0.679962 O\n0.084199 0.863766 0.057244 O\n0.911850 0.892111 0.965117 O\n0.015554 0.168401 0.462734 O\n0.984771 0.830993 0.535861 O\n0.740504 0.398674 0.965296 O\n0.825537 0.227387 0.326545 O\n",
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"elements": [
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"C",
"N",
"O"
],
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"density": 2.778956155355337,
"density_atomic": 0.06911616151895497,
"volume": 2083.4490347168407,
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"formula_full": "Ag16 C48 N48 O32",
"formula_reduced": "AgC3N3O2",
"formula_anonymous": "AB2C3D3",
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"updated_at": "2021-11-28T01:35:22.510000Z",
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},
{
"id": "mp-1076147",
"created_at": "2022-09-04T14:41:24.515910Z",
"structure_string": "Sr16 Ca16 Fe24 Co8 O80\n1.0\n0.028584 -0.006175 10.903863\n11.338848 -0.011708 0.029691\n-5.699855 15.519724 -5.475341\nSr Ca Fe Co O\n16 16 24 8 80\ndirect\n0.307238 0.565244 0.611500 Sr\n0.802167 0.062460 0.609397 Sr\n0.807942 0.564703 0.611523 Sr\n0.194497 0.433201 0.385701 Sr\n0.196239 0.439682 0.893991 Sr\n0.693746 0.433269 0.385589 Sr\n0.690360 0.933437 0.385656 Sr\n0.700810 0.936420 0.894204 Sr\n0.058253 0.294280 0.610805 Sr\n0.057969 0.799159 0.610392 Sr\n0.557385 0.295237 0.611420 Sr\n0.556471 0.798565 0.610153 Sr\n0.444171 0.199513 0.386128 Sr\n0.452450 0.206274 0.893056 Sr\n0.944904 0.200373 0.386272 Sr\n0.945105 0.206671 0.893715 Sr\n0.303479 0.067392 0.105624 Ca\n0.308506 0.063897 0.604938 Ca\n0.299410 0.568820 0.107659 Ca\n0.803426 0.069321 0.105251 Ca\n0.799858 0.566917 0.106893 Ca\n0.203020 0.931450 0.390911 Ca\n0.199688 0.933828 0.897169 Ca\n0.695214 0.435139 0.898132 Ca\n0.048851 0.287010 0.106523 Ca\n0.051726 0.787719 0.106459 Ca\n0.555832 0.287030 0.104932 Ca\n0.552741 0.787189 0.104540 Ca\n0.444022 0.712196 0.390349 Ca\n0.447490 0.713334 0.896218 Ca\n0.945310 0.710149 0.390231 Ca\n0.949198 0.713554 0.897593 Ca\n0.005088 0.997763 0.497108 Fe\n0.002256 0.499204 0.496664 Fe\n0.502583 0.499154 0.497220 Fe\n0.257922 0.252691 0.004790 Fe\n0.254692 0.246848 0.498160 Fe\n0.253712 0.749637 0.496443 Fe\n0.752485 0.248489 0.499111 Fe\n0.751243 0.748254 0.495686 Fe\n0.104742 0.085014 0.247119 Fe\n0.113061 0.090469 0.754064 Fe\n0.104086 0.594019 0.248019 Fe\n0.108944 0.597264 0.754298 Fe\n0.603413 0.085474 0.245023 Fe\n0.604932 0.093738 0.751616 Fe\n0.603035 0.590401 0.246956 Fe\n0.609305 0.592471 0.755765 Fe\n0.352377 0.411233 0.245342 Fe\n0.360760 0.410761 0.751631 Fe\n0.349627 0.903273 0.243849 Fe\n0.356331 0.908233 0.750639 Fe\n0.853960 0.412436 0.246454 Fe\n0.856130 0.414304 0.754164 Fe\n0.855865 0.903451 0.244141 Fe\n0.861631 0.907339 0.750795 Fe\n0.010450 0.001237 0.005061 Co\n0.005431 0.503328 0.004356 Co\n0.509014 0.001163 0.004171 Co\n0.502943 0.998942 0.498476 Co\n0.507385 0.503089 0.004420 Co\n0.257845 0.752435 0.003670 Co\n0.758317 0.254461 0.005456 Co\n0.757235 0.749191 0.002119 Co\n0.126854 0.116815 0.489157 O\n0.126946 0.117190 0.992157 O\n0.119383 0.622244 0.486361 O\n0.118159 0.622821 0.991795 O\n0.619348 0.118032 0.490055 O\n0.624632 0.118880 0.995204 O\n0.620523 0.621719 0.487433 O\n0.619373 0.617036 0.987579 O\n0.136629 0.382521 0.018199 O\n0.131899 0.377858 0.507751 O\n0.142031 0.877462 0.013175 O\n0.134931 0.878978 0.505590 O\n0.636353 0.387506 0.017798 O\n0.631713 0.378012 0.506670 O\n0.640452 0.873415 0.014228 O\n0.625655 0.877123 0.503910 O\n0.372930 0.110571 0.488099 O\n0.374686 0.115595 0.991563 O\n0.373885 0.620360 0.487818 O\n0.374231 0.626041 0.991858 O\n0.874917 0.118508 0.491435 O\n0.880849 0.117236 0.995350 O\n0.874282 0.619329 0.488075 O\n0.871173 0.621859 0.989667 O\n0.388972 0.388547 0.016981 O\n0.381637 0.379259 0.507310 O\n0.392901 0.887682 0.014755 O\n0.383841 0.885513 0.507436 O\n0.887756 0.392651 0.016155 O\n0.881746 0.380075 0.506494 O\n0.895763 0.885899 0.017350 O\n0.882999 0.877631 0.504878 O\n0.101825 0.110666 0.147075 O\n0.090712 0.090116 0.641220 O\n0.093051 0.613953 0.145380 O\n0.078343 0.596460 0.640473 O\n0.596254 0.111994 0.145160 O\n0.582989 0.096896 0.642115 O\n0.592770 0.614400 0.145371 O\n0.580608 0.593496 0.641858 O\n0.436052 0.403013 0.356564 O\n0.448417 0.397002 0.857118 O\n0.436193 0.893383 0.352380 O\n0.448860 0.890492 0.855227 O\n0.937456 0.403636 0.357547 O\n0.946501 0.396405 0.857712 O\n0.943392 0.899841 0.357015 O\n0.950432 0.889040 0.855705 O\n0.341149 0.287575 0.139317 O\n0.330960 0.289970 0.638534 O\n0.335883 0.783134 0.137301 O\n0.326228 0.794103 0.636828 O\n0.844945 0.288682 0.142715 O\n0.828270 0.299805 0.639676 O\n0.840163 0.781129 0.138200 O\n0.826981 0.795944 0.635771 O\n0.188823 0.201211 0.360475 O\n0.195564 0.209356 0.864895 O\n0.197491 0.709590 0.360087 O\n0.203332 0.714675 0.862788 O\n0.687276 0.198043 0.359838 O\n0.688150 0.213576 0.861282 O\n0.696968 0.701372 0.359698 O\n0.704892 0.709436 0.863208 O\n0.423803 0.056097 0.240162 O\n0.424372 0.060877 0.744153 O\n0.424917 0.569066 0.248617 O\n0.433374 0.571071 0.758101 O\n0.923757 0.057808 0.239824 O\n0.936210 0.061627 0.751042 O\n0.926158 0.570787 0.249637 O\n0.934676 0.571996 0.759746 O\n0.172913 0.433530 0.240561 O\n0.184364 0.441994 0.751699 O\n0.173248 0.927581 0.247798 O\n0.183794 0.936058 0.759946 O\n0.673004 0.431073 0.239788 O\n0.680589 0.437469 0.759242 O\n0.676773 0.928451 0.240123 O\n0.687386 0.942549 0.753032 O\n",
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"formula_full": "Sr16 Ca16 Fe24 Co8 O80",
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{
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"created_at": "2022-09-04T14:41:26.251216Z",
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"nelements": 4,
"elements": [
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"Ta",
"P",
"S"
],
"chemical_system": "P-Rb-S-Ta",
"density": 3.2261637229286153,
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"updated_at": "2021-11-28T01:35:23.062000Z",
"spacegroup": 14
},
{
"id": "mp-1100028",
"created_at": "2022-09-04T14:41:22.372575Z",
"structure_string": "La20 Sm12 Cr32 O80\n1.0\n0.051884 -0.017534 11.083660\n11.484338 0.007983 0.053052\n-5.757427 15.848170 -5.593469\nLa Sm Cr O\n20 12 32 80\ndirect\n0.310168 0.063085 0.617150 La\n0.310708 0.564277 0.617545 La\n0.808920 0.063603 0.618002 La\n0.810630 0.562171 0.617764 La\n0.192340 0.435489 0.382319 La\n0.186824 0.437299 0.881176 La\n0.192215 0.938209 0.381761 La\n0.691593 0.435310 0.380683 La\n0.694568 0.936681 0.381022 La\n0.058404 0.307144 0.119805 La\n0.061218 0.303073 0.617806 La\n0.059422 0.807416 0.619058 La\n0.559635 0.306010 0.620610 La\n0.441893 0.195310 0.380252 La\n0.441927 0.195425 0.882300 La\n0.443321 0.693758 0.381362 La\n0.440298 0.692906 0.881144 La\n0.941478 0.195590 0.380559 La\n0.939384 0.194276 0.881751 La\n0.943516 0.695325 0.382699 La\n0.303811 0.063348 0.114776 Sm\n0.306074 0.561319 0.112669 Sm\n0.802210 0.062321 0.114903 Sm\n0.803618 0.561926 0.114985 Sm\n0.189022 0.939244 0.885593 Sm\n0.692962 0.437473 0.885691 Sm\n0.687822 0.938327 0.883049 Sm\n0.056226 0.802679 0.114070 Sm\n0.555921 0.302863 0.116572 Sm\n0.553945 0.803164 0.114299 Sm\n0.556376 0.801694 0.614764 Sm\n0.940808 0.697765 0.885934 Sm\n0.003977 0.998683 0.999753 Cr\n0.003819 0.999605 0.499075 Cr\n0.005535 0.502915 0.001934 Cr\n0.004328 0.500484 0.500226 Cr\n0.505933 0.998449 0.000162 Cr\n0.505059 0.999332 0.499557 Cr\n0.508693 0.501516 0.002920 Cr\n0.505507 0.500538 0.500543 Cr\n0.256836 0.249561 0.000906 Cr\n0.254716 0.249408 0.498880 Cr\n0.255794 0.752382 0.001389 Cr\n0.255879 0.749901 0.499891 Cr\n0.755149 0.249906 0.001054 Cr\n0.753926 0.249834 0.499801 Cr\n0.757149 0.751038 0.001131 Cr\n0.753558 0.750164 0.500989 Cr\n0.118343 0.118210 0.247190 Cr\n0.121476 0.121125 0.751413 Cr\n0.120038 0.624770 0.248571 Cr\n0.117401 0.626151 0.752043 Cr\n0.618704 0.119749 0.247471 Cr\n0.620784 0.118261 0.750966 Cr\n0.619346 0.621871 0.248260 Cr\n0.626284 0.627124 0.752137 Cr\n0.371832 0.379770 0.248482 Cr\n0.374068 0.379236 0.751715 Cr\n0.370023 0.877505 0.247866 Cr\n0.372212 0.877197 0.751206 Cr\n0.868335 0.378500 0.247835 Cr\n0.869699 0.380199 0.751823 Cr\n0.870702 0.875734 0.246449 Cr\n0.868793 0.875436 0.751393 Cr\n0.118887 0.118070 0.478004 O\n0.114416 0.108386 0.975299 O\n0.119191 0.617116 0.480305 O\n0.114195 0.622990 0.977340 O\n0.617220 0.113957 0.476936 O\n0.616364 0.110804 0.975926 O\n0.616848 0.615692 0.479604 O\n0.621767 0.615886 0.977138 O\n0.142770 0.390436 0.027989 O\n0.139088 0.384633 0.521874 O\n0.141201 0.884972 0.027774 O\n0.139826 0.881759 0.521974 O\n0.642056 0.386324 0.031050 O\n0.639855 0.385743 0.524604 O\n0.642473 0.883503 0.029939 O\n0.637004 0.882077 0.525145 O\n0.367038 0.110184 0.476045 O\n0.363089 0.101209 0.972549 O\n0.368013 0.611653 0.476387 O\n0.367136 0.612366 0.978610 O\n0.865468 0.113548 0.476186 O\n0.860876 0.103014 0.972338 O\n0.866201 0.612485 0.477387 O\n0.865055 0.611586 0.972414 O\n0.395826 0.396503 0.028652 O\n0.389881 0.390230 0.520998 O\n0.390317 0.892364 0.027931 O\n0.391508 0.886219 0.521439 O\n0.887350 0.397888 0.025816 O\n0.887556 0.387109 0.520430 O\n0.891171 0.891258 0.028381 O\n0.884374 0.884162 0.520166 O\n0.086104 0.105151 0.124156 O\n0.074761 0.100323 0.625984 O\n0.084944 0.608978 0.126020 O\n0.072361 0.603376 0.626303 O\n0.585603 0.107333 0.124147 O\n0.575567 0.102609 0.624868 O\n0.587090 0.610356 0.126365 O\n0.573853 0.605646 0.626239 O\n0.451394 0.399238 0.375051 O\n0.463628 0.398965 0.877221 O\n0.446060 0.897655 0.372847 O\n0.464122 0.893155 0.875776 O\n0.947791 0.400163 0.374137 O\n0.952350 0.397011 0.876951 O\n0.943449 0.897914 0.371504 O\n0.955353 0.892250 0.874632 O\n0.338721 0.265974 0.125787 O\n0.326557 0.273621 0.625407 O\n0.333424 0.768724 0.125606 O\n0.336121 0.774437 0.625350 O\n0.830380 0.265218 0.124985 O\n0.825677 0.274350 0.625842 O\n0.837008 0.765978 0.124540 O\n0.823224 0.774537 0.626919 O\n0.198039 0.224627 0.372992 O\n0.201473 0.231214 0.875261 O\n0.194573 0.726236 0.373746 O\n0.202528 0.734289 0.876866 O\n0.695582 0.226171 0.373884 O\n0.701023 0.233293 0.875799 O\n0.693102 0.724737 0.373989 O\n0.708931 0.735703 0.876650 O\n0.414260 0.059554 0.244917 O\n0.421914 0.063142 0.750291 O\n0.415174 0.569152 0.244215 O\n0.431437 0.566034 0.749919 O\n0.913367 0.060525 0.245002 O\n0.920755 0.054934 0.750205 O\n0.916534 0.567974 0.245606 O\n0.918976 0.572471 0.755433 O\n0.172837 0.443553 0.250934 O\n0.173872 0.443272 0.750471 O\n0.166009 0.926914 0.245130 O\n0.169048 0.933826 0.755153 O\n0.666186 0.434725 0.245656 O\n0.672622 0.434599 0.755520 O\n0.667000 0.925824 0.244571 O\n0.666045 0.921104 0.749414 O\n",
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"O"
],
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},
{
"id": "mp-1099795",
"created_at": "2022-09-04T14:41:15.698015Z",
"structure_string": "Ba28 Sr4 Cu32 O80\n1.0\n-0.002326 -0.002437 11.356433\n11.344137 -0.001720 -0.002094\n-5.673051 16.979202 -5.679920\nBa Sr Cu O\n28 4 32 80\ndirect\n0.306968 0.055889 0.112583 Ba\n0.307796 0.057896 0.616090 Ba\n0.306631 0.554111 0.112120 Ba\n0.805364 0.056156 0.112810 Ba\n0.807104 0.058003 0.614852 Ba\n0.805459 0.554146 0.112395 Ba\n0.806669 0.555434 0.613600 Ba\n0.194240 0.443898 0.388603 Ba\n0.192731 0.442007 0.884476 Ba\n0.194676 0.947368 0.389348 Ba\n0.192716 0.943795 0.885274 Ba\n0.694330 0.443859 0.388453 Ba\n0.691958 0.442776 0.884524 Ba\n0.694096 0.946997 0.388627 Ba\n0.692051 0.943094 0.885720 Ba\n0.056367 0.307847 0.113007 Ba\n0.056512 0.807358 0.113469 Ba\n0.057094 0.806205 0.613576 Ba\n0.556120 0.307377 0.112740 Ba\n0.556002 0.807319 0.112752 Ba\n0.556273 0.807289 0.613627 Ba\n0.443463 0.193628 0.388164 Ba\n0.442988 0.692376 0.387839 Ba\n0.443451 0.692208 0.885760 Ba\n0.945012 0.193921 0.388480 Ba\n0.942935 0.192784 0.886459 Ba\n0.944593 0.692472 0.388113 Ba\n0.943887 0.693089 0.886937 Ba\n0.306285 0.554783 0.607463 Sr\n0.055799 0.302483 0.606689 Sr\n0.554028 0.301377 0.606286 Sr\n0.448763 0.198443 0.892674 Sr\n0.000387 0.999500 0.999064 Cu\n0.002997 0.002603 0.504163 Cu\n0.000448 0.499510 0.999136 Cu\n0.005901 0.503141 0.507722 Cu\n0.498421 0.998174 0.995593 Cu\n0.502278 0.002178 0.503477 Cu\n0.499914 0.498974 0.998098 Cu\n0.504321 0.503326 0.508018 Cu\n0.249889 0.247902 0.996067 Cu\n0.256840 0.255638 0.510650 Cu\n0.250913 0.749134 0.999388 Cu\n0.252216 0.751163 0.502810 Cu\n0.748267 0.247777 0.995532 Cu\n0.755421 0.253753 0.507676 Cu\n0.750806 0.749422 0.000052 Cu\n0.751756 0.751006 0.502029 Cu\n0.115727 0.098160 0.250153 Cu\n0.118660 0.101103 0.750001 Cu\n0.115890 0.597930 0.250488 Cu\n0.115554 0.589295 0.746481 Cu\n0.615799 0.098469 0.250218 Cu\n0.612777 0.101773 0.752036 Cu\n0.615839 0.597741 0.250591 Cu\n0.607245 0.587764 0.744461 Cu\n0.365680 0.401667 0.250368 Cu\n0.360049 0.402287 0.744614 Cu\n0.365641 0.902384 0.250334 Cu\n0.366008 0.904983 0.751849 Cu\n0.865788 0.401725 0.250339 Cu\n0.861024 0.403189 0.746589 Cu\n0.865421 0.902467 0.250252 Cu\n0.864726 0.904584 0.749793 Cu\n0.123912 0.129509 0.502890 O\n0.123612 0.124710 0.997529 O\n0.128390 0.624568 0.502078 O\n0.123022 0.624602 0.997820 O\n0.623260 0.128860 0.502459 O\n0.619404 0.125555 0.994857 O\n0.623772 0.625448 0.499531 O\n0.622363 0.623558 0.997054 O\n0.124370 0.374242 0.999752 O\n0.130642 0.378859 0.508916 O\n0.125064 0.874281 0.000940 O\n0.126056 0.875813 0.503461 O\n0.620302 0.372221 0.997894 O\n0.625276 0.374647 0.505880 O\n0.624881 0.874341 0.000422 O\n0.625030 0.876471 0.502591 O\n0.377952 0.127703 0.502353 O\n0.374598 0.124051 0.994436 O\n0.372265 0.623225 0.501534 O\n0.373022 0.621726 0.996867 O\n0.877538 0.127052 0.501770 O\n0.872728 0.122809 0.997632 O\n0.874207 0.623429 0.499688 O\n0.872756 0.623258 0.997787 O\n0.376316 0.373379 0.997872 O\n0.378722 0.380093 0.508624 O\n0.373770 0.876525 0.000538 O\n0.375694 0.878222 0.503791 O\n0.874340 0.376853 0.000555 O\n0.880876 0.376659 0.506181 O\n0.873701 0.876292 0.000996 O\n0.875585 0.878304 0.502944 O\n0.074201 0.085486 0.145249 O\n0.074619 0.096371 0.646148 O\n0.074511 0.584918 0.145485 O\n0.080000 0.580023 0.641926 O\n0.573894 0.086029 0.145489 O\n0.572671 0.096413 0.648215 O\n0.574212 0.584731 0.145683 O\n0.566251 0.579698 0.639209 O\n0.428805 0.413610 0.354961 O\n0.425672 0.406174 0.848072 O\n0.429239 0.915083 0.355159 O\n0.429317 0.916961 0.856991 O\n0.929937 0.413693 0.354901 O\n0.923587 0.414007 0.851257 O\n0.929545 0.915020 0.354973 O\n0.927823 0.915122 0.854175 O\n0.324403 0.309817 0.145439 O\n0.326518 0.309666 0.638941 O\n0.324287 0.809146 0.145541 O\n0.328453 0.804276 0.648857 O\n0.823263 0.309919 0.145390 O\n0.827602 0.310285 0.641279 O\n0.823722 0.809056 0.145516 O\n0.823455 0.809771 0.645438 O\n0.178840 0.190816 0.354683 O\n0.188089 0.188769 0.855695 O\n0.179093 0.691163 0.355325 O\n0.179550 0.684790 0.850729 O\n0.679516 0.190752 0.355060 O\n0.677167 0.191135 0.858523 O\n0.679545 0.691424 0.355324 O\n0.675002 0.682337 0.848564 O\n0.465644 0.036989 0.250463 O\n0.462691 0.047900 0.757476 O\n0.465578 0.536464 0.250354 O\n0.449643 0.543765 0.742983 O\n0.965470 0.036768 0.250158 O\n0.969016 0.036385 0.750370 O\n0.965503 0.536307 0.250106 O\n0.963179 0.539028 0.750156 O\n0.215568 0.463621 0.250940 O\n0.202116 0.443385 0.741560 O\n0.215573 0.964183 0.250796 O\n0.213910 0.963001 0.747208 O\n0.715636 0.463697 0.250852 O\n0.701715 0.447610 0.739723 O\n0.714971 0.963711 0.250142 O\n0.714611 0.968346 0.749324 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sr",
"density": 5.701080825360713,
"density_atomic": 0.0658392717143109,
"volume": 2187.144484599455,
"volume_molar": 9.14673051994137,
"formula_full": "Ba28 Sr4 Cu32 O80",
"formula_reduced": "Ba7Sr(Cu2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -850.43445896,
"energy_per_atom": -5.905794853888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -795.47445896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0155801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.158000Z",
"spacegroup": 1
},
{
"id": "mp-1076516",
"created_at": "2022-09-04T14:41:14.966618Z",
"structure_string": "Sr20 Ca12 Fe28 Co4 O80\n1.0\n0.000044 -0.015033 11.026063\n11.412065 0.007300 -0.000353\n-5.696114 15.461739 -5.533909\nSr Ca Fe Co O\n20 12 28 4 80\ndirect\n0.306498 0.063958 0.609147 Sr\n0.305126 0.562721 0.610043 Sr\n0.806499 0.065965 0.610806 Sr\n0.808846 0.563223 0.612127 Sr\n0.192958 0.434303 0.384959 Sr\n0.195552 0.440084 0.895446 Sr\n0.693230 0.434326 0.385416 Sr\n0.693346 0.933020 0.385877 Sr\n0.702746 0.936203 0.896328 Sr\n0.057472 0.296523 0.611324 Sr\n0.056746 0.797828 0.611376 Sr\n0.557090 0.297354 0.611443 Sr\n0.557704 0.796618 0.611181 Sr\n0.442866 0.202977 0.385223 Sr\n0.450832 0.205764 0.894639 Sr\n0.442960 0.701533 0.384992 Sr\n0.452011 0.709300 0.895215 Sr\n0.943179 0.202299 0.384923 Sr\n0.948223 0.208192 0.895309 Sr\n0.943708 0.702064 0.384717 Sr\n0.299593 0.064275 0.103661 Ca\n0.293011 0.567669 0.103640 Ca\n0.802595 0.063012 0.103762 Ca\n0.806115 0.569373 0.102547 Ca\n0.194138 0.929739 0.389392 Ca\n0.199360 0.938139 0.900181 Ca\n0.707133 0.437811 0.899837 Ca\n0.050916 0.284324 0.104712 Ca\n0.046286 0.787999 0.104761 Ca\n0.548921 0.281883 0.104878 Ca\n0.554700 0.789367 0.104370 Ca\n0.945859 0.716440 0.901008 Ca\n0.001941 0.998100 0.495567 Fe\n0.001246 0.499261 0.497484 Fe\n0.501093 0.998587 0.496361 Fe\n0.510120 0.502941 0.006075 Fe\n0.503344 0.499938 0.499449 Fe\n0.255741 0.252218 0.005078 Fe\n0.251130 0.247205 0.495742 Fe\n0.255121 0.754782 0.004865 Fe\n0.252912 0.749607 0.499444 Fe\n0.761080 0.253909 0.007692 Fe\n0.751075 0.248508 0.496029 Fe\n0.752478 0.748676 0.498284 Fe\n0.102143 0.082876 0.242944 Fe\n0.111906 0.090360 0.755109 Fe\n0.100273 0.587352 0.240403 Fe\n0.108162 0.598768 0.756267 Fe\n0.602062 0.084530 0.244299 Fe\n0.609848 0.094794 0.753476 Fe\n0.601704 0.585768 0.241637 Fe\n0.612978 0.589834 0.753860 Fe\n0.351716 0.407809 0.242412 Fe\n0.361651 0.411451 0.753742 Fe\n0.349529 0.906861 0.244944 Fe\n0.357818 0.909267 0.753163 Fe\n0.851378 0.406935 0.242193 Fe\n0.859606 0.417644 0.759459 Fe\n0.855337 0.906734 0.244088 Fe\n0.864038 0.909827 0.755704 Fe\n0.009974 0.001874 0.004505 Co\n0.006840 0.503268 0.003389 Co\n0.509388 0.001211 0.005953 Co\n0.759883 0.750844 0.002817 Co\n0.122923 0.117845 0.486830 O\n0.126499 0.119209 0.991807 O\n0.121751 0.621532 0.489030 O\n0.121025 0.625898 0.991530 O\n0.622870 0.122210 0.491233 O\n0.628109 0.124184 0.996056 O\n0.622927 0.621994 0.490782 O\n0.628964 0.615786 0.990573 O\n0.136026 0.382505 0.018133 O\n0.129990 0.376353 0.505706 O\n0.137459 0.884388 0.014771 O\n0.131282 0.877001 0.503670 O\n0.638799 0.380099 0.018156 O\n0.630735 0.376740 0.506066 O\n0.637411 0.881559 0.018114 O\n0.631248 0.877326 0.507322 O\n0.368052 0.114352 0.485579 O\n0.374899 0.115045 0.991772 O\n0.371857 0.619490 0.489858 O\n0.376764 0.621406 0.994678 O\n0.874134 0.119941 0.491923 O\n0.880030 0.119850 0.994045 O\n0.872719 0.619445 0.490024 O\n0.877538 0.614535 0.987388 O\n0.387639 0.385960 0.018420 O\n0.380053 0.378246 0.505589 O\n0.389283 0.886936 0.018327 O\n0.378587 0.878696 0.503948 O\n0.887565 0.388732 0.016710 O\n0.880926 0.379225 0.506416 O\n0.895569 0.888217 0.018972 O\n0.881345 0.879458 0.506128 O\n0.091060 0.099004 0.136707 O\n0.086164 0.092690 0.642240 O\n0.084209 0.601941 0.133473 O\n0.077565 0.595616 0.641401 O\n0.599424 0.112656 0.145959 O\n0.578913 0.095204 0.639711 O\n0.596554 0.610809 0.140281 O\n0.582708 0.590595 0.639409 O\n0.437019 0.408341 0.356183 O\n0.448577 0.403098 0.863239 O\n0.441511 0.905832 0.357426 O\n0.451829 0.897959 0.858170 O\n0.935387 0.407654 0.356593 O\n0.945538 0.407584 0.868990 O\n0.941628 0.908450 0.358617 O\n0.949966 0.904008 0.867335 O\n0.339988 0.280040 0.139560 O\n0.329822 0.295640 0.639911 O\n0.335895 0.783356 0.139909 O\n0.326071 0.795535 0.638183 O\n0.848957 0.281158 0.140933 O\n0.834689 0.302624 0.646604 O\n0.851343 0.781475 0.144100 O\n0.833695 0.794885 0.642334 O\n0.186122 0.203527 0.354183 O\n0.194398 0.212024 0.864356 O\n0.185348 0.706359 0.352436 O\n0.198659 0.719587 0.864240 O\n0.686911 0.199598 0.358749 O\n0.693612 0.215745 0.863286 O\n0.686086 0.698960 0.356254 O\n0.705786 0.710537 0.858406 O\n0.422784 0.056598 0.238912 O\n0.435855 0.060654 0.751804 O\n0.423301 0.558478 0.236758 O\n0.438091 0.562619 0.752664 O\n0.925171 0.058911 0.238959 O\n0.937378 0.061262 0.753113 O\n0.924637 0.557841 0.238208 O\n0.936568 0.573209 0.763079 O\n0.174621 0.432778 0.238220 O\n0.187827 0.446761 0.754303 O\n0.174029 0.928967 0.247286 O\n0.186245 0.939013 0.761335 O\n0.673675 0.429774 0.237449 O\n0.684195 0.436549 0.760054 O\n0.676836 0.929309 0.239548 O\n0.690639 0.944599 0.753902 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.535543922091367,
"density_atomic": 0.07403363102359678,
"volume": 1945.0619672308494,
"volume_molar": 8.13433121776853,
"formula_full": "Sr20 Ca12 Fe28 Co4 O80",
"formula_reduced": "Sr5Ca3Fe7CoO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1057.44178957,
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"formation_energy": null,
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"energy_uncorrected": -932.76178957,
"band_gap": 0.3948,
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"updated_at": "2021-11-28T01:35:14.758000Z",
"spacegroup": 1
},
{
"id": "mp-554946",
"created_at": "2022-09-04T14:41:16.515333Z",
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{
"id": "mp-555592",
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{
"id": "mp-1099974",
"created_at": "2022-09-04T14:40:59.540940Z",
"structure_string": "Sr24 Ca8 Mn4 Fe28 O80\n1.0\n0.003857 -0.012578 11.137402\n11.462354 0.009337 0.003957\n-5.720334 15.575472 -5.588400\nSr Ca Mn Fe O\n24 8 4 28 80\ndirect\n0.306244 0.061609 0.609110 Sr\n0.306695 0.559268 0.608567 Sr\n0.807554 0.065460 0.609968 Sr\n0.808850 0.561912 0.610074 Sr\n0.195248 0.434223 0.388952 Sr\n0.197586 0.438387 0.891490 Sr\n0.195489 0.935738 0.388054 Sr\n0.695769 0.435102 0.388587 Sr\n0.699311 0.440805 0.892170 Sr\n0.695946 0.934870 0.389224 Sr\n0.699611 0.937754 0.894637 Sr\n0.055860 0.293781 0.109933 Sr\n0.058657 0.297773 0.610623 Sr\n0.056502 0.795507 0.609068 Sr\n0.557293 0.299190 0.609394 Sr\n0.554597 0.794039 0.109898 Sr\n0.556124 0.795399 0.607292 Sr\n0.445043 0.203083 0.387142 Sr\n0.447344 0.203669 0.892597 Sr\n0.444233 0.703042 0.386834 Sr\n0.448592 0.702250 0.893855 Sr\n0.944983 0.203654 0.387235 Sr\n0.948427 0.206166 0.892981 Sr\n0.945230 0.702333 0.387081 Sr\n0.302380 0.066217 0.104653 Ca\n0.301958 0.567080 0.104716 Ca\n0.801327 0.066491 0.105104 Ca\n0.801668 0.567988 0.105038 Ca\n0.200636 0.935078 0.898745 Ca\n0.054179 0.786821 0.104667 Ca\n0.553761 0.288084 0.105466 Ca\n0.953616 0.711791 0.897509 Ca\n0.111363 0.601707 0.753602 Mn\n0.614624 0.601125 0.751926 Mn\n0.365263 0.407299 0.752172 Mn\n0.358612 0.903156 0.753358 Mn\n0.008111 0.000581 0.004459 Fe\n0.003403 0.999356 0.498463 Fe\n0.006526 0.502742 0.003209 Fe\n0.003018 0.499987 0.499972 Fe\n0.505711 0.002874 0.004077 Fe\n0.503456 0.000750 0.499232 Fe\n0.506724 0.500496 0.004596 Fe\n0.503725 0.499847 0.499578 Fe\n0.257755 0.252147 0.004617 Fe\n0.253541 0.249270 0.500287 Fe\n0.254497 0.751490 0.002528 Fe\n0.252094 0.749705 0.499062 Fe\n0.756467 0.253669 0.005346 Fe\n0.754171 0.250130 0.499744 Fe\n0.757903 0.751626 0.003506 Fe\n0.753772 0.748780 0.499394 Fe\n0.102816 0.083597 0.243847 Fe\n0.111196 0.083994 0.754098 Fe\n0.104097 0.590817 0.246108 Fe\n0.603829 0.090490 0.246167 Fe\n0.611477 0.089121 0.751624 Fe\n0.603127 0.584178 0.244934 Fe\n0.356671 0.409419 0.245906 Fe\n0.350833 0.908078 0.244435 Fe\n0.851044 0.408117 0.244294 Fe\n0.862559 0.417854 0.753719 Fe\n0.857018 0.909625 0.246014 Fe\n0.862276 0.906200 0.752205 Fe\n0.122590 0.120917 0.490364 O\n0.126849 0.116545 0.988339 O\n0.122506 0.621454 0.490685 O\n0.121803 0.625100 0.991257 O\n0.624013 0.122162 0.491220 O\n0.626096 0.125479 0.994491 O\n0.623360 0.622509 0.491547 O\n0.628636 0.623333 0.995430 O\n0.138322 0.382464 0.014770 O\n0.129585 0.375758 0.504335 O\n0.136404 0.880453 0.015132 O\n0.130677 0.877750 0.506491 O\n0.637247 0.380371 0.017100 O\n0.631985 0.376854 0.507073 O\n0.638305 0.883796 0.014572 O\n0.631754 0.877645 0.507394 O\n0.373500 0.118905 0.490659 O\n0.374219 0.119803 0.992931 O\n0.372702 0.620445 0.490902 O\n0.374230 0.619176 0.995228 O\n0.873881 0.118983 0.491415 O\n0.874828 0.117751 0.992177 O\n0.872849 0.619209 0.489817 O\n0.878948 0.622499 0.992670 O\n0.388906 0.383452 0.018807 O\n0.379821 0.378059 0.503807 O\n0.382129 0.887753 0.014187 O\n0.381912 0.880144 0.506770 O\n0.883811 0.387592 0.014891 O\n0.880561 0.378146 0.505274 O\n0.888406 0.882286 0.014771 O\n0.881681 0.879923 0.507401 O\n0.091245 0.098380 0.138081 O\n0.086601 0.091507 0.643457 O\n0.089980 0.605163 0.139591 O\n0.071461 0.584783 0.635199 O\n0.588286 0.105226 0.139748 O\n0.582426 0.096225 0.640771 O\n0.591987 0.600237 0.140341 O\n0.573872 0.586195 0.634752 O\n0.442265 0.407392 0.357436 O\n0.443952 0.413824 0.869508 O\n0.438006 0.907586 0.356750 O\n0.442590 0.913719 0.867561 O\n0.937019 0.407056 0.355772 O\n0.945315 0.403166 0.862545 O\n0.941081 0.906759 0.357844 O\n0.946293 0.894296 0.861361 O\n0.334493 0.281898 0.140588 O\n0.325592 0.298691 0.634105 O\n0.333801 0.782343 0.140305 O\n0.320232 0.800851 0.637079 O\n0.836379 0.281472 0.140192 O\n0.837145 0.300598 0.641752 O\n0.838635 0.783851 0.141152 O\n0.831890 0.793338 0.639851 O\n0.187399 0.197814 0.354876 O\n0.195345 0.208772 0.860840 O\n0.186096 0.704009 0.358050 O\n0.194214 0.711820 0.868680 O\n0.686408 0.203296 0.357981 O\n0.692586 0.208079 0.861413 O\n0.687392 0.699227 0.356754 O\n0.695377 0.704111 0.867987 O\n0.426479 0.056201 0.238703 O\n0.442043 0.052580 0.751396 O\n0.426174 0.558632 0.239109 O\n0.443004 0.567147 0.752140 O\n0.926348 0.058962 0.239140 O\n0.937244 0.058267 0.752377 O\n0.926777 0.556350 0.238653 O\n0.932577 0.575610 0.759971 O\n0.185519 0.442449 0.247974 O\n0.191536 0.450169 0.752131 O\n0.174303 0.928826 0.240068 O\n0.181942 0.931120 0.759869 O\n0.674716 0.429106 0.240523 O\n0.692078 0.442925 0.750840 O\n0.685666 0.942264 0.247908 O\n0.689326 0.938206 0.751822 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.582693192213389,
"density_atomic": 0.07242852661540246,
"volume": 1988.1669105964852,
"volume_molar": 8.314597909712756,
"formula_full": "Sr24 Ca8 Mn4 Fe28 O80",
"formula_reduced": "Sr6Ca2MnFe7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.81511129,
"energy_per_atom": -7.436216050625,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.01511129,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 155.7043326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 1
},
{
"id": "mp-1076888",
"created_at": "2022-09-04T14:40:55.444413Z",
"structure_string": "K12 Na20 V12 Mo20 O80\n1.0\n0.013154 0.038017 11.382636\n11.720642 -0.020804 0.013714\n-5.894265 14.922238 -5.645568\nK Na V Mo O\n12 20 12 20 80\ndirect\n0.304421 0.070769 0.113821 K\n0.306258 0.567453 0.114916 K\n0.803110 0.066425 0.112571 K\n0.802823 0.568800 0.112483 K\n0.198467 0.932266 0.392643 K\n0.187192 0.922657 0.876226 K\n0.686591 0.424624 0.876318 K\n0.059052 0.297033 0.113174 K\n0.055506 0.794174 0.111177 K\n0.551908 0.296456 0.112050 K\n0.556924 0.792978 0.114075 K\n0.935733 0.700838 0.876164 K\n0.306862 0.072134 0.610622 Na\n0.308390 0.571125 0.610172 Na\n0.805826 0.069322 0.607929 Na\n0.806122 0.570295 0.607025 Na\n0.203136 0.434719 0.400700 Na\n0.198139 0.429038 0.888284 Na\n0.695477 0.437283 0.401835 Na\n0.702585 0.931925 0.400404 Na\n0.697539 0.928845 0.887746 Na\n0.057041 0.288145 0.608717 Na\n0.056308 0.787909 0.607063 Na\n0.557552 0.287479 0.607215 Na\n0.557190 0.787656 0.607990 Na\n0.445251 0.216154 0.400022 Na\n0.446509 0.209102 0.888321 Na\n0.447094 0.714185 0.397795 Na\n0.448103 0.709492 0.889350 Na\n0.947389 0.215077 0.402335 Na\n0.947699 0.209277 0.888271 Na\n0.950915 0.718837 0.403668 Na\n0.100266 0.086639 0.744138 V\n0.105541 0.578192 0.743205 V\n0.601482 0.080726 0.744976 V\n0.604880 0.592668 0.258331 V\n0.599298 0.586279 0.744210 V\n0.362602 0.416004 0.258674 V\n0.352257 0.412132 0.748190 V\n0.361845 0.913954 0.255107 V\n0.354013 0.912916 0.744520 V\n0.852954 0.407037 0.740411 V\n0.856584 0.913446 0.258958 V\n0.848988 0.915397 0.744878 V\n0.999588 0.997756 0.993531 Mo\n0.007620 0.001375 0.502998 Mo\n0.999391 0.495712 0.991892 Mo\n0.011744 0.500655 0.503563 Mo\n0.499031 0.996041 0.991571 Mo\n0.508855 0.001269 0.502561 Mo\n0.498878 0.495616 0.993926 Mo\n0.508323 0.500864 0.502672 Mo\n0.249189 0.247079 0.992492 Mo\n0.261170 0.254973 0.506374 Mo\n0.250945 0.746355 0.994273 Mo\n0.261848 0.751273 0.504180 Mo\n0.750440 0.244707 0.992148 Mo\n0.759255 0.251685 0.501616 Mo\n0.749132 0.748379 0.994518 Mo\n0.757146 0.750546 0.501441 Mo\n0.103987 0.096421 0.258103 Mo\n0.102910 0.585810 0.256110 Mo\n0.608511 0.092818 0.258539 Mo\n0.849976 0.412432 0.259830 Mo\n0.124991 0.125005 0.491054 O\n0.117671 0.119116 0.981376 O\n0.126670 0.617261 0.486126 O\n0.120670 0.613038 0.980822 O\n0.623861 0.116743 0.481980 O\n0.617146 0.112033 0.975738 O\n0.625492 0.619230 0.486434 O\n0.617398 0.618788 0.984225 O\n0.127657 0.374841 0.998732 O\n0.146432 0.388354 0.524222 O\n0.129854 0.876755 0.004732 O\n0.141059 0.883221 0.520486 O\n0.628689 0.374484 0.004548 O\n0.642118 0.384457 0.518057 O\n0.626878 0.874957 0.999603 O\n0.641171 0.884144 0.517201 O\n0.379930 0.122916 0.492215 O\n0.370168 0.117471 0.980994 O\n0.377667 0.617901 0.489415 O\n0.368143 0.613748 0.979296 O\n0.874142 0.116381 0.484587 O\n0.867825 0.113758 0.977840 O\n0.874990 0.616504 0.484185 O\n0.869498 0.617724 0.985898 O\n0.377316 0.376579 0.000750 O\n0.394950 0.387128 0.522941 O\n0.381283 0.875495 0.003743 O\n0.396263 0.887159 0.524714 O\n0.881130 0.374824 0.003034 O\n0.894946 0.385860 0.521664 O\n0.877453 0.879943 0.004302 O\n0.890204 0.884355 0.517823 O\n0.071560 0.092046 0.138540 O\n0.077040 0.109975 0.642712 O\n0.075407 0.587394 0.139696 O\n0.087580 0.608746 0.644451 O\n0.576603 0.089116 0.139193 O\n0.585700 0.105315 0.644290 O\n0.571810 0.582448 0.145319 O\n0.578676 0.610467 0.643176 O\n0.448599 0.391688 0.359458 O\n0.432396 0.395865 0.852418 O\n0.439707 0.892886 0.358519 O\n0.428314 0.896826 0.849176 O\n0.957560 0.384061 0.362343 O\n0.928328 0.400270 0.848703 O\n0.942743 0.889740 0.359486 O\n0.930731 0.905945 0.850254 O\n0.325336 0.313055 0.144020 O\n0.335142 0.288718 0.646544 O\n0.331521 0.806422 0.143158 O\n0.336037 0.787155 0.644518 O\n0.826168 0.301569 0.140492 O\n0.830587 0.279259 0.640559 O\n0.822885 0.811154 0.145242 O\n0.831709 0.789798 0.643245 O\n0.205962 0.225567 0.364810 O\n0.183910 0.202099 0.850321 O\n0.213726 0.709346 0.364039 O\n0.182441 0.691444 0.850895 O\n0.707588 0.229066 0.361640 O\n0.686245 0.194636 0.850093 O\n0.691337 0.716541 0.358435 O\n0.680318 0.701924 0.851611 O\n0.445318 0.061016 0.268006 O\n0.438201 0.052235 0.746001 O\n0.449624 0.559336 0.267856 O\n0.438459 0.549349 0.747553 O\n0.943844 0.058231 0.269376 O\n0.937414 0.051934 0.745294 O\n0.941527 0.566258 0.270483 O\n0.939881 0.535528 0.732196 O\n0.207022 0.451171 0.269282 O\n0.187431 0.439325 0.745045 O\n0.203799 0.956563 0.254015 O\n0.188445 0.949351 0.734345 O\n0.687247 0.456413 0.269159 O\n0.690478 0.450673 0.733941 O\n0.700291 0.951104 0.268437 O\n0.683923 0.941176 0.743903 O\n",
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"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.950632132576837,
"density_atomic": 0.07229212451585214,
"volume": 1991.9182201987137,
"volume_molar": 8.330286044753702,
"formula_full": "K12 Na20 V12 Mo20 O80",
"formula_reduced": "K3Na5V3(MoO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1055.48686229,
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"updated_at": "2021-11-28T01:35:02.915000Z",
"spacegroup": 1
},
{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
"energy_per_atom": -8.008140446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.85222435,
"band_gap": 0.2943000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6508082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"id": "mp-1247661",
"created_at": "2022-09-04T14:41:00.279206Z",
"structure_string": "Ca32 Ti4 Mn28 O80\n1.0\n11.034405 -0.045242 -0.209710\n-0.058270 15.453449 -0.016838\n-0.206028 -0.006170 11.186111\nCa Ti Mn O\n32 4 28 80\ndirect\n0.995402 0.110719 0.523576 Ca\n0.982429 0.122601 0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.73794374770729,
"density_atomic": 0.07552106434010536,
"volume": 1906.7527882221461,
"volume_molar": 7.974120614719608,
"formula_full": "Ca32 Ti4 Mn28 O80",
"formula_reduced": "Ca8TiMn7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1132.9523685,
"energy_per_atom": -7.86772478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.2883685,
"band_gap": 0.1053000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.558000Z",
"spacegroup": 1
}
]
}