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{
"id": "mp-1205224",
"created_at": "2022-09-04T14:42:14.653260Z",
"structure_string": "Ge8 H80 Se24 N32\n1.0\n-6.469561 6.469561 11.042115\n6.469561 -6.469561 11.042115\n6.469561 6.469561 -11.042115\nGe H Se N\n8 80 24 32\ndirect\n0.539371 0.039371 0.500000 Ge\n0.039371 0.539371 0.500000 Ge\n0.789371 0.789371 0.000000 Ge\n0.289371 0.289371 0.000000 Ge\n0.688653 0.188653 0.500000 Ge\n0.188653 0.688653 0.500000 Ge\n0.938653 0.938653 0.000000 Ge\n0.438653 0.438653 0.000000 Ge\n0.431574 0.428999 0.532473 H\n0.396526 0.928999 0.997424 H\n0.649102 0.681574 0.502576 H\n0.149102 0.646526 0.967527 H\n0.896526 0.899102 0.467527 H\n0.931574 0.399102 0.002576 H\n0.178999 0.146526 0.497424 H\n0.678999 0.181574 0.032473 H\n0.664010 0.659325 0.175948 H\n0.983377 0.159325 0.995316 H\n0.238061 0.914010 0.504684 H\n0.738061 0.233377 0.324052 H\n0.483377 0.488061 0.824052 H\n0.164010 0.988061 0.004684 H\n0.409325 0.733377 0.495316 H\n0.909325 0.414010 0.675948 H\n0.291873 0.249446 0.357189 H\n0.392257 0.749446 0.957573 H\n0.684684 0.541873 0.542427 H\n0.184684 0.642257 0.142811 H\n0.892257 0.934684 0.642811 H\n0.791873 0.434684 0.042427 H\n0.999446 0.142257 0.457573 H\n0.499446 0.041873 0.857189 H\n0.725284 0.732000 0.155912 H\n0.076088 0.232000 0.006716 H\n0.319372 0.975284 0.493284 H\n0.819372 0.326088 0.344088 H\n0.576088 0.569372 0.844088 H\n0.225284 0.069372 0.993284 H\n0.482000 0.826088 0.506716 H\n0.982000 0.475284 0.655912 H\n0.677746 0.840936 0.362358 H\n0.978578 0.340936 0.163190 H\n0.065388 0.927746 0.336810 H\n0.565388 0.228578 0.137642 H\n0.478578 0.315388 0.637642 H\n0.177746 0.815388 0.836810 H\n0.590936 0.728578 0.663190 H\n0.090936 0.427746 0.862358 H\n0.235081 0.363843 0.420535 H\n0.443307 0.863843 0.128761 H\n0.564546 0.485081 0.371239 H\n0.064546 0.693307 0.079465 H\n0.943307 0.814546 0.579465 H\n0.735081 0.314546 0.871239 H\n0.113843 0.193307 0.628761 H\n0.613843 0.985081 0.920535 H\n0.337391 0.475864 0.423678 H\n0.552186 0.975864 0.138473 H\n0.663714 0.587391 0.361527 H\n0.163714 0.802186 0.076322 H\n0.052186 0.913714 0.576322 H\n0.837391 0.413714 0.861527 H\n0.225864 0.302186 0.638473 H\n0.725864 0.087391 0.923678 H\n0.719596 0.914784 0.332096 H\n0.082688 0.414784 0.195188 H\n0.137500 0.969596 0.304812 H\n0.637500 0.332688 0.167904 H\n0.582688 0.387500 0.667904 H\n0.219596 0.887500 0.804812 H\n0.664784 0.832688 0.695188 H\n0.164784 0.469596 0.832096 H\n0.394308 0.359036 0.360693 H\n0.498344 0.859036 0.964728 H\n0.783615 0.644308 0.535272 H\n0.283615 0.748344 0.139307 H\n0.998344 0.033615 0.639307 H\n0.894308 0.533615 0.035272 H\n0.109036 0.248344 0.464728 H\n0.609036 0.144308 0.860693 H\n0.584554 0.743633 0.115828 H\n0.127805 0.243633 0.159079 H\n0.218726 0.834554 0.340921 H\n0.718726 0.377805 0.384172 H\n0.627805 0.468726 0.884172 H\n0.084554 0.968726 0.840921 H\n0.493633 0.877805 0.659079 H\n0.993633 0.334554 0.615828 H\n0.754679 0.120790 0.647224 Se\n0.973567 0.620790 0.366111 Se\n0.857455 0.004679 0.133889 Se\n0.357455 0.223567 0.852776 Se\n0.473567 0.107455 0.352776 Se\n0.254679 0.607455 0.633889 Se\n0.870790 0.723567 0.866111 Se\n0.370790 0.504679 0.147224 Se\n0.749876 0.090354 0.351182 Se\n0.239172 0.590354 0.340478 Se\n0.148694 0.999876 0.159522 Se\n0.648694 0.489172 0.148818 Se\n0.739172 0.398694 0.648818 Se\n0.249876 0.898694 0.659522 Se\n0.840354 0.989172 0.840478 Se\n0.340354 0.499876 0.851182 Se\n0.476027 0.138846 0.646673 Se\n0.992172 0.638846 0.662819 Se\n0.579353 0.726027 0.837181 Se\n0.079353 0.242172 0.853327 Se\n0.492172 0.829353 0.353327 Se\n0.976027 0.329353 0.337181 Se\n0.888846 0.742172 0.162819 Se\n0.388846 0.226027 0.146673 Se\n0.728886 0.841951 0.333940 N\n0.008011 0.341951 0.113064 N\n0.144947 0.978886 0.386936 N\n0.644947 0.258011 0.166060 N\n0.508011 0.394947 0.666060 N\n0.228886 0.894947 0.886936 N\n0.591951 0.758011 0.613064 N\n0.091951 0.478886 0.833940 N\n0.261786 0.319734 0.354903 N\n0.464831 0.819734 0.057947 N\n0.656884 0.511786 0.442053 N\n0.156884 0.714831 0.145097 N\n0.964831 0.906884 0.645097 N\n0.761786 0.406884 0.942053 N\n0.069734 0.214831 0.557947 N\n0.569734 0.011786 0.854903 N\n0.670052 0.736778 0.184000 N\n0.052778 0.236778 0.066726 N\n0.236052 0.920052 0.433274 N\n0.736052 0.302778 0.316000 N\n0.552778 0.486052 0.816000 N\n0.170052 0.986052 0.933274 N\n0.486778 0.802778 0.566726 N\n0.986778 0.420052 0.684000 N\n0.365094 0.402929 0.425609 N\n0.477320 0.902929 0.037835 N\n0.689485 0.615094 0.462165 N\n0.189485 0.727320 0.074391 N\n0.977320 0.939485 0.574391 N\n0.865094 0.439485 0.962165 N\n0.152929 0.227320 0.537835 N\n0.652929 0.115094 0.925609 N\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ge",
"H",
"Se",
"N"
],
"chemical_system": "Ge-H-N-Se",
"density": 2.6991876606752587,
"density_atomic": 0.07789339099494645,
"volume": 1848.6805897222062,
"volume_molar": 7.731260230268704,
"formula_full": "Ge8 H80 Se24 N32",
"formula_reduced": "GeH10Se3N4",
"formula_anonymous": "AB3C4D10",
"energy": -708.75526644,
"energy_per_atom": -4.9219115725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.87526644,
"band_gap": 1.5415,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.739000Z",
"spacegroup": 110
},
{
"id": "mp-1076190",
"created_at": "2022-09-04T14:43:23.692586Z",
"structure_string": "Sr16 Ca16 Mn20 Fe12 O80\n1.0\n-0.000449 -0.008214 11.037602\n11.167389 -0.001170 -0.000316\n-5.585171 15.811689 -5.529971\nSr Ca Mn Fe O\n16 16 20 12 80\ndirect\n0.308011 0.559691 0.611032 Sr\n0.807011 0.057438 0.608677 Sr\n0.810177 0.559319 0.610578 Sr\n0.195128 0.438714 0.386200 Sr\n0.199190 0.443042 0.893499 Sr\n0.696942 0.439723 0.386772 Sr\n0.697859 0.938190 0.387013 Sr\n0.699822 0.940491 0.892474 Sr\n0.060861 0.300030 0.610376 Sr\n0.059125 0.801633 0.610273 Sr\n0.558258 0.300963 0.610328 Sr\n0.556852 0.801104 0.608875 Sr\n0.445887 0.197991 0.387262 Sr\n0.449988 0.199891 0.890746 Sr\n0.948447 0.196971 0.386323 Sr\n0.948157 0.200278 0.891731 Sr\n0.305205 0.062932 0.105912 Ca\n0.306158 0.059842 0.604378 Ca\n0.307275 0.564842 0.108708 Ca\n0.804786 0.062965 0.105348 Ca\n0.806891 0.563082 0.107399 Ca\n0.199541 0.936882 0.392014 Ca\n0.202701 0.937604 0.897160 Ca\n0.702312 0.441449 0.897540 Ca\n0.055433 0.293419 0.106760 Ca\n0.056172 0.792926 0.106391 Ca\n0.554867 0.293001 0.105301 Ca\n0.554971 0.792579 0.105002 Ca\n0.448457 0.704792 0.392662 Ca\n0.450994 0.707012 0.896635 Ca\n0.948654 0.704740 0.390963 Ca\n0.951258 0.707458 0.897592 Ca\n0.005065 0.999437 0.498975 Mn\n0.002358 0.499401 0.497417 Mn\n0.256785 0.251417 0.003689 Mn\n0.252250 0.248256 0.498022 Mn\n0.107072 0.089998 0.244905 Mn\n0.117495 0.095188 0.754600 Mn\n0.109014 0.600806 0.247502 Mn\n0.114019 0.603983 0.755576 Mn\n0.607656 0.092853 0.245306 Mn\n0.609163 0.100231 0.749834 Mn\n0.607662 0.596427 0.246546 Mn\n0.612416 0.597785 0.754633 Mn\n0.358424 0.405894 0.246224 Mn\n0.365997 0.404593 0.754765 Mn\n0.355399 0.897203 0.247183 Mn\n0.360170 0.901531 0.751269 Mn\n0.857451 0.405483 0.244862 Mn\n0.861205 0.408111 0.754959 Mn\n0.859826 0.895620 0.244098 Mn\n0.866360 0.899577 0.751616 Mn\n0.008107 0.001501 0.003645 Fe\n0.006355 0.501991 0.003620 Fe\n0.506036 0.001341 0.003428 Fe\n0.501591 0.999099 0.497901 Fe\n0.506653 0.501664 0.002905 Fe\n0.501333 0.498373 0.496471 Fe\n0.256484 0.752131 0.002805 Fe\n0.251160 0.749379 0.497254 Fe\n0.756982 0.253509 0.004676 Fe\n0.753888 0.249776 0.498659 Fe\n0.756336 0.749921 0.002086 Fe\n0.753041 0.747661 0.496556 Fe\n0.127681 0.117378 0.491371 O\n0.130021 0.122194 0.993200 O\n0.118885 0.622288 0.489394 O\n0.123343 0.625134 0.993198 O\n0.624411 0.122753 0.493399 O\n0.625573 0.124362 0.995949 O\n0.621662 0.622825 0.490562 O\n0.624740 0.620802 0.990091 O\n0.138170 0.379771 0.015498 O\n0.131209 0.376756 0.505580 O\n0.135899 0.880445 0.011846 O\n0.130833 0.879633 0.503560 O\n0.637084 0.383329 0.015210 O\n0.631030 0.377258 0.504723 O\n0.633875 0.878179 0.012934 O\n0.627574 0.873504 0.501338 O\n0.370026 0.119315 0.491921 O\n0.372021 0.119750 0.992886 O\n0.374071 0.622144 0.491015 O\n0.378234 0.623534 0.993538 O\n0.878070 0.120553 0.494818 O\n0.877479 0.120971 0.994606 O\n0.876303 0.620965 0.491664 O\n0.874377 0.618480 0.989804 O\n0.384449 0.382139 0.014549 O\n0.378619 0.375996 0.504684 O\n0.385388 0.884348 0.013244 O\n0.377135 0.881822 0.505446 O\n0.884934 0.384905 0.013327 O\n0.881231 0.378689 0.503549 O\n0.887930 0.881562 0.013822 O\n0.882389 0.876820 0.502281 O\n0.086406 0.094052 0.134136 O\n0.084900 0.080396 0.639923 O\n0.078424 0.596889 0.134377 O\n0.073242 0.585267 0.640344 O\n0.580087 0.095987 0.134963 O\n0.574373 0.081682 0.633884 O\n0.576435 0.596605 0.134555 O\n0.573248 0.580544 0.637823 O\n0.436409 0.413835 0.363262 O\n0.445784 0.413078 0.868976 O\n0.435701 0.912172 0.363070 O\n0.444154 0.911127 0.866580 O\n0.932956 0.413252 0.357650 O\n0.943356 0.412384 0.867530 O\n0.939566 0.909752 0.358381 O\n0.946820 0.908648 0.866987 O\n0.330988 0.288702 0.131806 O\n0.327754 0.298961 0.640653 O\n0.327240 0.789066 0.134781 O\n0.318878 0.800171 0.634861 O\n0.834161 0.290679 0.134397 O\n0.826024 0.308260 0.638225 O\n0.831563 0.785018 0.132548 O\n0.824480 0.802490 0.634292 O\n0.181600 0.191928 0.358770 O\n0.193298 0.206121 0.870894 O\n0.191058 0.702477 0.363749 O\n0.200374 0.710374 0.869550 O\n0.687311 0.190776 0.362223 O\n0.686233 0.207359 0.865851 O\n0.694775 0.693413 0.362471 O\n0.698421 0.704555 0.866920 O\n0.429716 0.059558 0.240757 O\n0.429984 0.064107 0.743761 O\n0.430336 0.577956 0.249019 O\n0.440220 0.576668 0.759587 O\n0.928302 0.061120 0.238857 O\n0.940847 0.063502 0.750740 O\n0.928190 0.575108 0.248101 O\n0.939919 0.575851 0.760789 O\n0.174781 0.432223 0.240170 O\n0.192149 0.440238 0.752848 O\n0.179012 0.921929 0.247397 O\n0.189193 0.930521 0.760276 O\n0.676694 0.426707 0.239072 O\n0.687090 0.432824 0.759295 O\n0.681821 0.925342 0.239773 O\n0.691938 0.940585 0.752211 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.339740556016975,
"density_atomic": 0.07390723993083934,
"volume": 1948.3882788039687,
"volume_molar": 8.148241993119182,
"formula_full": "Sr16 Ca16 Mn20 Fe12 O80",
"formula_reduced": "Sr4Ca4Mn5Fe3O20",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1095.08721686,
"energy_per_atom": -7.604772339305555,
"energy_above_hull": null,
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"energy_uncorrected": -979.69521686,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 139.6502319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.687000Z",
"spacegroup": 1
},
{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
"energy_per_atom": -7.523498071319444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.63972227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7158721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
},
{
"id": "mp-1099952",
"created_at": "2022-09-04T14:45:59.489864Z",
"structure_string": "Ca28 Mg4 Co28 Cu4 O80\n1.0\n-0.030040 -0.043764 10.656230\n11.022482 0.000855 -0.030741\n-5.495081 14.781470 -5.373809\nCa Mg Co Cu O\n28 4 28 4 80\ndirect\n0.302127 0.062379 0.609648 Ca\n0.305822 0.561827 0.608214 Ca\n0.807859 0.068398 0.608662 Ca\n0.804695 0.565421 0.106880 Ca\n0.805187 0.563816 0.608504 Ca\n0.194753 0.431089 0.389679 Ca\n0.204876 0.438687 0.891779 Ca\n0.193765 0.933688 0.386859 Ca\n0.200174 0.936605 0.896417 Ca\n0.696178 0.435674 0.391706 Ca\n0.692502 0.441821 0.890044 Ca\n0.695225 0.935069 0.389328 Ca\n0.694932 0.936950 0.894287 Ca\n0.051054 0.289200 0.109933 Ca\n0.059035 0.296531 0.608313 Ca\n0.056738 0.790515 0.608089 Ca\n0.554672 0.290922 0.108784 Ca\n0.556498 0.303051 0.611156 Ca\n0.557084 0.791389 0.106556 Ca\n0.549489 0.790202 0.608696 Ca\n0.447244 0.203920 0.386505 Ca\n0.445527 0.207014 0.888921 Ca\n0.443005 0.703244 0.385256 Ca\n0.447277 0.697988 0.889144 Ca\n0.947407 0.203292 0.388423 Ca\n0.944506 0.206597 0.891638 Ca\n0.943891 0.706577 0.389372 Ca\n0.951042 0.706864 0.898162 Ca\n0.285427 0.068943 0.113554 Mg\n0.297848 0.567286 0.105462 Mg\n0.785897 0.073367 0.112470 Mg\n0.028744 0.787914 0.114095 Mg\n0.008409 0.999282 0.005574 Co\n0.004487 0.999652 0.498782 Co\n0.010883 0.504404 0.005181 Co\n0.005035 0.500260 0.500174 Co\n0.505345 0.996756 0.999737 Co\n0.505864 0.001789 0.501362 Co\n0.509074 0.503317 0.003479 Co\n0.503730 0.499926 0.499049 Co\n0.258861 0.252097 0.005012 Co\n0.255895 0.247929 0.500036 Co\n0.258733 0.752543 0.005127 Co\n0.252779 0.748786 0.498459 Co\n0.756660 0.249044 0.000905 Co\n0.755110 0.249597 0.498424 Co\n0.761549 0.756002 0.003694 Co\n0.753482 0.750999 0.500122 Co\n0.098665 0.083805 0.240458 Co\n0.108634 0.092615 0.752310 Co\n0.109071 0.596627 0.249430 Co\n0.601764 0.092239 0.246631 Co\n0.613489 0.094727 0.750335 Co\n0.599637 0.590636 0.242974 Co\n0.356164 0.401640 0.244130 Co\n0.344765 0.895978 0.237927 Co\n0.856581 0.401135 0.248694 Co\n0.865241 0.408649 0.751197 Co\n0.854490 0.908235 0.244018 Co\n0.861362 0.905117 0.754920 Co\n0.105404 0.599283 0.752799 Cu\n0.614703 0.607546 0.755094 Cu\n0.358941 0.407158 0.750601 Cu\n0.356010 0.900760 0.749998 Cu\n0.124083 0.118488 0.484763 O\n0.117872 0.114794 0.985062 O\n0.119817 0.617832 0.480395 O\n0.131242 0.615542 0.993309 O\n0.620892 0.118437 0.481064 O\n0.619892 0.118578 0.987674 O\n0.620939 0.623473 0.487668 O\n0.623492 0.622244 0.985192 O\n0.154227 0.386771 0.029683 O\n0.134260 0.378983 0.509635 O\n0.152742 0.891999 0.027400 O\n0.134261 0.876287 0.510763 O\n0.637492 0.378421 0.014482 O\n0.636665 0.378138 0.512260 O\n0.657485 0.894933 0.028305 O\n0.628791 0.883739 0.508837 O\n0.376770 0.111480 0.486270 O\n0.370852 0.126050 0.985251 O\n0.367537 0.616773 0.481396 O\n0.376302 0.619851 0.987896 O\n0.871074 0.118100 0.483218 O\n0.871412 0.113442 0.989849 O\n0.870849 0.615726 0.484367 O\n0.874571 0.620401 0.987844 O\n0.391348 0.404348 0.027866 O\n0.381727 0.374842 0.504596 O\n0.391234 0.897566 0.023647 O\n0.384650 0.881882 0.514767 O\n0.895694 0.387390 0.016815 O\n0.884247 0.380834 0.511167 O\n0.908092 0.887417 0.034861 O\n0.881553 0.881560 0.510400 O\n0.103398 0.102368 0.136879 O\n0.087803 0.103760 0.642721 O\n0.088799 0.623232 0.144061 O\n0.083127 0.593062 0.633900 O\n0.610832 0.109850 0.145555 O\n0.595145 0.107792 0.640577 O\n0.597750 0.601594 0.136752 O\n0.575957 0.593381 0.634973 O\n0.446222 0.401337 0.356392 O\n0.445114 0.408078 0.871511 O\n0.430870 0.895147 0.350653 O\n0.446876 0.896627 0.866777 O\n0.943189 0.397146 0.360413 O\n0.959906 0.396971 0.861101 O\n0.945449 0.897210 0.353015 O\n0.943138 0.900768 0.870366 O\n0.342728 0.264363 0.143116 O\n0.334753 0.287503 0.633679 O\n0.343705 0.767422 0.135308 O\n0.324026 0.784438 0.630147 O\n0.838395 0.272594 0.142665 O\n0.838571 0.291016 0.636883 O\n0.841973 0.783576 0.136657 O\n0.839737 0.788390 0.645599 O\n0.187205 0.199156 0.352681 O\n0.198634 0.217164 0.862062 O\n0.194817 0.713334 0.361948 O\n0.194882 0.714818 0.875252 O\n0.684164 0.209707 0.360364 O\n0.703186 0.217517 0.860343 O\n0.681175 0.710555 0.353793 O\n0.702884 0.721115 0.874959 O\n0.411981 0.059125 0.234017 O\n0.435716 0.066157 0.750535 O\n0.410437 0.562027 0.231762 O\n0.434120 0.568168 0.750220 O\n0.912898 0.068847 0.235249 O\n0.925626 0.067558 0.751741 O\n0.927233 0.562501 0.247286 O\n0.923009 0.573686 0.753400 O\n0.176696 0.434412 0.247959 O\n0.181931 0.437403 0.750424 O\n0.157438 0.916129 0.233350 O\n0.166543 0.928859 0.752617 O\n0.675676 0.433345 0.249118 O\n0.691507 0.435816 0.752074 O\n0.675007 0.932220 0.247777 O\n0.678412 0.931666 0.751498 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-Mg-O",
"density": 4.217982842335511,
"density_atomic": 0.08306221155019651,
"volume": 1733.6403318972227,
"volume_molar": 7.250157017984857,
"formula_full": "Ca28 Mg4 Co28 Cu4 O80",
"formula_reduced": "Ca7MgCo7CuO20",
"formula_anonymous": "ABC7D7E20",
"energy": -974.86489592,
"energy_per_atom": -6.769895110555556,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -874.04089592,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 86.361102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.984000Z",
"spacegroup": 1
},
{
"id": "mp-570622",
"created_at": "2022-09-04T14:44:20.128599Z",
"structure_string": "Na16 Ga48 Se80\n1.0\n9.986226 0.000000 0.000000\n0.000000 13.922432 0.000000\n0.000000 0.000000 27.568907\nNa Ga Se\n16 48 80\ndirect\n0.245848 0.502095 0.059693 Na\n0.494818 0.133340 0.128180 Na\n0.249841 0.009288 0.810385 Na\n0.745848 0.997905 0.940307 Na\n0.989270 0.381206 0.378406 Na\n0.750159 0.509288 0.689615 Na\n0.754152 0.002095 0.440307 Na\n0.005182 0.866660 0.628180 Na\n0.749841 0.490712 0.189615 Na\n0.510730 0.618794 0.878406 Na\n0.994818 0.366660 0.871820 Na\n0.250159 0.990712 0.310385 Na\n0.254152 0.497905 0.559693 Na\n0.010730 0.881206 0.121594 Na\n0.489270 0.118794 0.621594 Na\n0.505182 0.633340 0.371820 Na\n0.168326 0.319430 0.151710 Ga\n0.685734 0.352975 0.944887 Ga\n0.364819 0.221298 0.507309 Ga\n0.848374 0.971338 0.232757 Ga\n0.435448 0.144573 0.947888 Ga\n0.864819 0.278702 0.492691 Ga\n0.612015 0.527919 0.045136 Ga\n0.064552 0.855427 0.447888 Ga\n0.853344 0.257304 0.724635 Ga\n0.865371 0.160888 0.145311 Ga\n0.415035 0.949253 0.034127 Ga\n0.084965 0.050747 0.534127 Ga\n0.314266 0.852975 0.555113 Ga\n0.635181 0.721298 0.992691 Ga\n0.915035 0.550747 0.965873 Ga\n0.146656 0.757304 0.775365 Ga\n0.814266 0.647025 0.444887 Ga\n0.651626 0.028662 0.732757 Ga\n0.006080 0.233037 0.266658 Ga\n0.151626 0.471338 0.267243 Ga\n0.185734 0.147025 0.055113 Ga\n0.634629 0.839112 0.645311 Ga\n0.921988 0.784762 0.890443 Ga\n0.493920 0.766963 0.766658 Ga\n0.112015 0.972081 0.954864 Ga\n0.584965 0.449253 0.465873 Ga\n0.078012 0.284762 0.609557 Ga\n0.642505 0.192359 0.247052 Ga\n0.857495 0.807641 0.747052 Ga\n0.993920 0.733037 0.233342 Ga\n0.646656 0.742696 0.224635 Ga\n0.564552 0.644573 0.552112 Ga\n0.421988 0.715238 0.109557 Ga\n0.331674 0.680570 0.651710 Ga\n0.365371 0.339112 0.854689 Ga\n0.353344 0.242696 0.275365 Ga\n0.887985 0.472081 0.545136 Ga\n0.668326 0.180570 0.848290 Ga\n0.578012 0.215238 0.390443 Ga\n0.134629 0.660888 0.354689 Ga\n0.135181 0.778702 0.007309 Ga\n0.142505 0.307641 0.752948 Ga\n0.506080 0.266963 0.733342 Ga\n0.831674 0.819430 0.348290 Ga\n0.387985 0.027919 0.454864 Ga\n0.935448 0.355427 0.052112 Ga\n0.357495 0.692359 0.252948 Ga\n0.348374 0.528662 0.767243 Ga\n0.231437 0.501807 0.348634 Se\n0.816047 0.119792 0.781858 Se\n0.930494 0.398538 0.270168 Se\n0.436156 0.582012 0.484624 Se\n0.737387 0.503306 0.403114 Se\n0.963661 0.903435 0.015306 Se\n0.312796 0.859973 0.464246 Se\n0.315984 0.292783 0.585189 Se\n0.731437 0.998193 0.651366 Se\n0.696491 0.274738 0.171321 Se\n0.685042 0.368428 0.536773 Se\n0.425448 0.325077 0.435511 Se\n0.437102 0.323222 0.941183 Se\n0.183953 0.619792 0.718142 Se\n0.762613 0.496694 0.903114 Se\n0.268563 0.498193 0.848634 Se\n0.564713 0.307710 0.311631 Se\n0.503489 0.063043 0.874098 Se\n0.463661 0.596565 0.984694 Se\n0.036339 0.403435 0.484694 Se\n0.574552 0.825077 0.064489 Se\n0.082715 0.168760 0.187845 Se\n0.435287 0.807710 0.188369 Se\n0.671957 0.295205 0.671176 Se\n0.061443 0.898567 0.734273 Se\n0.063844 0.417988 0.984624 Se\n0.935287 0.692290 0.811631 Se\n0.303509 0.774738 0.328679 Se\n0.497267 0.050626 0.377845 Se\n0.569506 0.601462 0.770168 Se\n0.196491 0.225262 0.828679 Se\n0.562898 0.823222 0.558817 Se\n0.685556 0.783562 0.416060 Se\n0.328043 0.795205 0.828824 Se\n0.316047 0.380208 0.218142 Se\n0.937102 0.176778 0.058817 Se\n0.683953 0.880208 0.281858 Se\n0.815984 0.207217 0.414811 Se\n0.768563 0.001807 0.151366 Se\n0.417285 0.831240 0.687845 Se\n0.330845 0.386121 0.711911 Se\n0.262613 0.003306 0.096886 Se\n0.430494 0.101462 0.729832 Se\n0.812796 0.640027 0.535754 Se\n0.496511 0.563043 0.625902 Se\n0.684016 0.792783 0.914811 Se\n0.237387 0.996694 0.596886 Se\n0.438557 0.101433 0.234273 Se\n0.169155 0.613879 0.211911 Se\n0.563844 0.082012 0.015376 Se\n0.936156 0.917988 0.515376 Se\n0.502733 0.550626 0.122155 Se\n0.814444 0.216438 0.916060 Se\n0.187204 0.140027 0.964246 Se\n0.830845 0.113879 0.288089 Se\n0.582715 0.331240 0.812155 Se\n0.687204 0.359973 0.035754 Se\n0.938557 0.398567 0.765727 Se\n0.997267 0.449374 0.622155 Se\n0.828043 0.704795 0.171176 Se\n0.996511 0.936957 0.374098 Se\n0.803509 0.725262 0.671321 Se\n0.314958 0.868428 0.963227 Se\n0.002733 0.949374 0.877845 Se\n0.064713 0.192290 0.688369 Se\n0.925448 0.174923 0.564489 Se\n0.069506 0.898538 0.229832 Se\n0.314444 0.283562 0.083940 Se\n0.074552 0.674923 0.935511 Se\n0.561443 0.601433 0.265727 Se\n0.185556 0.716438 0.583940 Se\n0.814958 0.631572 0.036773 Se\n0.185042 0.131572 0.463227 Se\n0.062898 0.676778 0.441183 Se\n0.536339 0.096565 0.515306 Se\n0.669155 0.886121 0.788089 Se\n0.917285 0.668760 0.312155 Se\n0.184016 0.707217 0.085189 Se\n0.171957 0.204795 0.328824 Se\n0.003489 0.436957 0.125902 Se\n",
"nsites": 144,
"nelements": 3,
"elements": [
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"Ga",
"Se"
],
"chemical_system": "Ga-Na-Se",
"density": 4.34582283116457,
"density_atomic": 0.037568724274731076,
"volume": 3832.9755076845972,
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"formula_full": "Na16 Ga48 Se80",
"formula_reduced": "NaGa3Se5",
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"total_magnetization": 4.62e-05,
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"updated_at": "2021-11-28T01:36:35.891000Z",
"spacegroup": 19
},
{
"id": "mp-557237",
"created_at": "2022-09-04T14:43:24.542731Z",
"structure_string": "K20 In12 Si28 O84\n1.0\n10.419934 0.000000 0.000000\n0.000000 12.698733 0.000000\n0.000000 0.000000 17.118055\nK In Si O\n20 12 28 84\ndirect\n0.407749 0.568074 0.895847 K\n0.040710 0.386103 0.345748 K\n0.263068 0.824120 0.553031 K\n0.887364 0.906174 0.865340 K\n0.907749 0.931926 0.395847 K\n0.907749 0.431926 0.104153 K\n0.430034 0.761881 0.159140 K\n0.930034 0.238119 0.840860 K\n0.387364 0.093826 0.134660 K\n0.387364 0.593826 0.365340 K\n0.407749 0.068074 0.604153 K\n0.930034 0.738119 0.659140 K\n0.540710 0.113897 0.845748 K\n0.763068 0.175880 0.446969 K\n0.763068 0.675880 0.053031 K\n0.430034 0.261881 0.340860 K\n0.540710 0.613897 0.654252 K\n0.887364 0.406174 0.634660 K\n0.040710 0.886103 0.154252 K\n0.263068 0.324120 0.946969 K\n0.776029 0.567523 0.859877 In\n0.792626 0.141158 0.048959 In\n0.289827 0.312087 0.732417 In\n0.776029 0.067523 0.640123 In\n0.789827 0.687913 0.267583 In\n0.289827 0.812087 0.767583 In\n0.292626 0.358842 0.548959 In\n0.792626 0.641158 0.451041 In\n0.292626 0.858842 0.951041 In\n0.276029 0.432477 0.140123 In\n0.276029 0.932477 0.359877 In\n0.789827 0.187913 0.232417 In\n0.565889 0.325945 0.106806 Si\n0.065889 0.174055 0.606806 Si\n0.702587 0.359698 0.957831 Si\n0.716899 0.428206 0.336266 Si\n0.088042 0.115013 0.292926 Si\n0.085022 0.052854 0.993779 Si\n0.588042 0.384987 0.792926 Si\n0.061942 0.980356 0.703941 Si\n0.585022 0.947146 0.006221 Si\n0.082115 0.214001 0.130965 Si\n0.716899 0.928206 0.163734 Si\n0.582115 0.285999 0.630965 Si\n0.565889 0.825945 0.393194 Si\n0.588042 0.884987 0.707074 Si\n0.061942 0.480356 0.796059 Si\n0.202587 0.640302 0.042169 Si\n0.088042 0.615013 0.207074 Si\n0.216899 0.571794 0.663734 Si\n0.585022 0.447146 0.493779 Si\n0.085022 0.552854 0.506221 Si\n0.702587 0.859698 0.542169 Si\n0.082115 0.714001 0.369035 Si\n0.065889 0.674055 0.893194 Si\n0.561942 0.019644 0.296059 Si\n0.216899 0.071794 0.836266 Si\n0.202587 0.140302 0.457831 Si\n0.582115 0.785999 0.869035 Si\n0.561942 0.519644 0.203941 Si\n0.798096 0.836851 0.206723 O\n0.667800 0.383969 0.423493 O\n0.425833 0.777262 0.863141 O\n0.069479 0.162911 0.509837 O\n0.798096 0.336851 0.293277 O\n0.626102 0.888629 0.922819 O\n0.247249 0.017639 0.464679 O\n0.247249 0.517639 0.035321 O\n0.925833 0.722738 0.363141 O\n0.637179 0.131312 0.302659 O\n0.164652 0.672600 0.133293 O\n0.164652 0.172600 0.366707 O\n0.298096 0.163149 0.793277 O\n0.432758 0.434450 0.476486 O\n0.298096 0.663149 0.706723 O\n0.408986 0.038222 0.305797 O\n0.126102 0.111371 0.077181 O\n0.130520 0.492004 0.216725 O\n0.140718 0.688485 0.281141 O\n0.137179 0.368688 0.802659 O\n0.626286 0.439196 0.138604 O\n0.747249 0.982361 0.535321 O\n0.129045 0.931060 0.001661 O\n0.801619 0.535740 0.347601 O\n0.626102 0.388629 0.577181 O\n0.301619 0.464260 0.652399 O\n0.932758 0.565550 0.523514 O\n0.626286 0.939196 0.361396 O\n0.129045 0.431060 0.498339 O\n0.569479 0.837089 0.490163 O\n0.158314 0.771625 0.866110 O\n0.640718 0.811515 0.781141 O\n0.434996 0.872559 0.691656 O\n0.640718 0.311515 0.718859 O\n0.630520 0.507996 0.783275 O\n0.667800 0.883969 0.076507 O\n0.934996 0.127441 0.308344 O\n0.167800 0.616031 0.576507 O\n0.126102 0.611371 0.422819 O\n0.301619 0.964260 0.847601 O\n0.137179 0.868688 0.697341 O\n0.637179 0.631312 0.197341 O\n0.925833 0.222738 0.136859 O\n0.629045 0.068940 0.998339 O\n0.167800 0.116031 0.923493 O\n0.934996 0.627441 0.191656 O\n0.918615 0.689421 0.863799 O\n0.434996 0.372559 0.808344 O\n0.643793 0.680505 0.905318 O\n0.569479 0.337089 0.009837 O\n0.658314 0.728375 0.366110 O\n0.418615 0.810579 0.363799 O\n0.143793 0.819495 0.405318 O\n0.918615 0.189421 0.636201 O\n0.432758 0.934450 0.023514 O\n0.816895 0.781237 0.516083 O\n0.316895 0.718763 0.016083 O\n0.816895 0.281237 0.983917 O\n0.140718 0.188485 0.218859 O\n0.908986 0.961778 0.694203 O\n0.747249 0.482361 0.964679 O\n0.580971 0.459793 0.290475 O\n0.664652 0.327400 0.866707 O\n0.658314 0.228375 0.133890 O\n0.158314 0.271625 0.633890 O\n0.080971 0.540207 0.709525 O\n0.580971 0.959793 0.209525 O\n0.316895 0.218763 0.483917 O\n0.801619 0.035740 0.152399 O\n0.126286 0.560804 0.861396 O\n0.126286 0.060804 0.638604 O\n0.629045 0.568940 0.501661 O\n0.643793 0.180505 0.594682 O\n0.069479 0.662911 0.990163 O\n0.143793 0.319495 0.094682 O\n0.425833 0.277262 0.636859 O\n0.130520 0.992004 0.283275 O\n0.080971 0.040207 0.790475 O\n0.630520 0.007996 0.716725 O\n0.408986 0.538222 0.194203 O\n0.932758 0.065550 0.976486 O\n0.418615 0.310579 0.136201 O\n0.664652 0.827400 0.633293 O\n0.908986 0.461778 0.805797 O\n",
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"elements": [
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"O"
],
"chemical_system": "In-K-O-Si",
"density": 3.1451352561854375,
"density_atomic": 0.06357446506714676,
"volume": 2265.060348489107,
"volume_molar": 9.472577950344485,
"formula_full": "K20 In12 Si28 O84",
"formula_reduced": "K5In3(SiO3)7",
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"energy": -1027.92397377,
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},
{
"id": "mp-1099810",
"created_at": "2022-09-04T14:43:22.935062Z",
"structure_string": "Sr8 Ca24 Mn28 Fe4 O80\n1.0\n-0.011437 0.010190 10.968002\n11.161266 0.004710 -0.011694\n-5.568155 15.437132 -5.463905\nSr Ca Mn Fe O\n8 24 28 4 80\ndirect\n0.308298 0.560470 0.609455 Sr\n0.806824 0.059969 0.609548 Sr\n0.199073 0.440734 0.891778 Sr\n0.057818 0.297937 0.608414 Sr\n0.058552 0.800257 0.609522 Sr\n0.558876 0.299412 0.610383 Sr\n0.448944 0.200563 0.889839 Sr\n0.945714 0.199918 0.386652 Sr\n0.305796 0.064484 0.108747 Ca\n0.307484 0.059700 0.603766 Ca\n0.305684 0.565567 0.109243 Ca\n0.803629 0.062077 0.105154 Ca\n0.806814 0.563260 0.108018 Ca\n0.806856 0.561578 0.606017 Ca\n0.199010 0.436565 0.392159 Ca\n0.199401 0.935300 0.391520 Ca\n0.199155 0.938362 0.895661 Ca\n0.698617 0.436801 0.392508 Ca\n0.701263 0.437346 0.895211 Ca\n0.698923 0.935504 0.392098 Ca\n0.699466 0.936739 0.893451 Ca\n0.057601 0.293743 0.108750 Ca\n0.056187 0.792782 0.107888 Ca\n0.558010 0.293885 0.109189 Ca\n0.556466 0.793325 0.108011 Ca\n0.557660 0.794229 0.605704 Ca\n0.450495 0.205662 0.391702 Ca\n0.448956 0.706488 0.392618 Ca\n0.450977 0.708295 0.895108 Ca\n0.950754 0.207226 0.894640 Ca\n0.949369 0.705045 0.391699 Ca\n0.948306 0.707404 0.894226 Ca\n0.004422 0.998106 0.497609 Mn\n0.002922 0.500161 0.496974 Mn\n0.504105 0.998686 0.497607 Mn\n0.507271 0.501104 0.002144 Mn\n0.504379 0.499346 0.497239 Mn\n0.256838 0.251536 0.002881 Mn\n0.254352 0.247200 0.496767 Mn\n0.256462 0.752679 0.001881 Mn\n0.255018 0.749865 0.496906 Mn\n0.757251 0.250807 0.000986 Mn\n0.752929 0.250113 0.497883 Mn\n0.752786 0.747481 0.496695 Mn\n0.111746 0.094112 0.247361 Mn\n0.111670 0.092817 0.752940 Mn\n0.110842 0.596084 0.250067 Mn\n0.108242 0.600976 0.751255 Mn\n0.607553 0.096101 0.249771 Mn\n0.611022 0.092457 0.749316 Mn\n0.608363 0.594902 0.249629 Mn\n0.615235 0.603274 0.752773 Mn\n0.357938 0.405272 0.250692 Mn\n0.367403 0.406170 0.751657 Mn\n0.358652 0.903325 0.250051 Mn\n0.364669 0.901608 0.749769 Mn\n0.857137 0.406743 0.248204 Mn\n0.860881 0.407357 0.752536 Mn\n0.857904 0.899108 0.247612 Mn\n0.858363 0.899382 0.751545 Mn\n0.005785 0.000238 0.000614 Fe\n0.006394 0.500832 0.002225 Fe\n0.506790 0.001447 0.002866 Fe\n0.755729 0.749621 0.000921 Fe\n0.127343 0.117824 0.490062 O\n0.125497 0.122912 0.990046 O\n0.122768 0.621267 0.485592 O\n0.125083 0.628161 0.991440 O\n0.619947 0.117904 0.484173 O\n0.630824 0.121591 0.991818 O\n0.623100 0.619337 0.487992 O\n0.623414 0.618326 0.989937 O\n0.138619 0.378582 0.015404 O\n0.131726 0.377351 0.503341 O\n0.137453 0.881158 0.012572 O\n0.135325 0.879216 0.505552 O\n0.641122 0.378979 0.014935 O\n0.634478 0.381055 0.507142 O\n0.634047 0.877894 0.012849 O\n0.629806 0.873066 0.505768 O\n0.371098 0.115031 0.485308 O\n0.372736 0.120214 0.993299 O\n0.374493 0.619788 0.487104 O\n0.376888 0.627250 0.993566 O\n0.871048 0.116088 0.488668 O\n0.874627 0.119355 0.988909 O\n0.871006 0.617471 0.486710 O\n0.872319 0.615785 0.987708 O\n0.388346 0.385613 0.017061 O\n0.381914 0.377725 0.502883 O\n0.383687 0.882192 0.012512 O\n0.385651 0.880949 0.510348 O\n0.886104 0.379673 0.013699 O\n0.879077 0.383404 0.506812 O\n0.886706 0.883523 0.013943 O\n0.880228 0.875690 0.502689 O\n0.084773 0.095199 0.134070 O\n0.075697 0.078890 0.634104 O\n0.081651 0.596232 0.131890 O\n0.071549 0.585471 0.633096 O\n0.580889 0.096050 0.132983 O\n0.575093 0.084215 0.629147 O\n0.580194 0.594297 0.134224 O\n0.576698 0.589215 0.633321 O\n0.445011 0.408741 0.365344 O\n0.447878 0.412526 0.870238 O\n0.443326 0.905840 0.365059 O\n0.451305 0.910610 0.867383 O\n0.942460 0.413807 0.362308 O\n0.948159 0.404248 0.868943 O\n0.944499 0.909909 0.363894 O\n0.946223 0.904673 0.867362 O\n0.329477 0.291437 0.137447 O\n0.325636 0.293120 0.631444 O\n0.329997 0.792203 0.134714 O\n0.324456 0.795141 0.630960 O\n0.829950 0.290478 0.133839 O\n0.820460 0.298514 0.631745 O\n0.828046 0.785355 0.134074 O\n0.821752 0.793761 0.632392 O\n0.191079 0.204870 0.363319 O\n0.193825 0.205902 0.867152 O\n0.199344 0.712799 0.369142 O\n0.196498 0.710983 0.868394 O\n0.690180 0.211235 0.367714 O\n0.695866 0.211921 0.869206 O\n0.692335 0.707218 0.365341 O\n0.698815 0.714301 0.867358 O\n0.422301 0.070173 0.249822 O\n0.424182 0.064350 0.742479 O\n0.425704 0.572946 0.250050 O\n0.438533 0.578782 0.757711 O\n0.929043 0.060764 0.240263 O\n0.932865 0.068945 0.757500 O\n0.922726 0.571622 0.249372 O\n0.926871 0.579102 0.751539 O\n0.177521 0.422378 0.250242 O\n0.186027 0.441683 0.750036 O\n0.175546 0.924170 0.249064 O\n0.186076 0.931454 0.758918 O\n0.674123 0.424910 0.249733 O\n0.682362 0.439170 0.758985 O\n0.679479 0.925513 0.250202 O\n0.677015 0.920968 0.750580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.131805114531731,
"density_atomic": 0.07616339262740532,
"volume": 1890.6720805420834,
"volume_molar": 7.906870416685058,
"formula_full": "Sr8 Ca24 Mn28 Fe4 O80",
"formula_reduced": "Sr2Ca6Mn7FeO20",
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"energy": -1111.87047973,
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"energy_uncorrected": -1001.18247973,
"band_gap": 0.0,
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"total_magnetization": 131.6899054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.619000Z",
"spacegroup": 1
},
{
"id": "mp-1204278",
"created_at": "2022-09-04T14:39:09.769004Z",
"structure_string": "Rb8 U12 P24 O100\n1.0\n16.683406 0.000000 0.000000\n0.000000 6.899284 0.000000\n0.000000 2.727912 19.932546\nRb U P O\n8 12 24 100\ndirect\n0.077312 0.242480 0.869290 Rb\n0.577312 0.757520 0.630710 Rb\n0.922688 0.757520 0.130710 Rb\n0.422688 0.242480 0.369290 Rb\n0.068699 0.348263 0.620423 Rb\n0.568699 0.651737 0.879577 Rb\n0.931301 0.651737 0.379577 Rb\n0.431301 0.348263 0.120423 Rb\n0.165184 0.795762 0.747898 U\n0.665184 0.204238 0.752102 U\n0.834816 0.204238 0.252102 U\n0.334816 0.795762 0.247898 U\n0.883941 0.613424 0.902147 U\n0.383941 0.386576 0.597853 U\n0.116059 0.386576 0.097853 U\n0.616059 0.613424 0.402147 U\n0.892025 0.783215 0.601263 U\n0.392025 0.216785 0.898737 U\n0.107975 0.216785 0.398737 U\n0.607975 0.783215 0.101263 U\n0.859211 0.304196 0.540668 P\n0.359211 0.695804 0.959332 P\n0.140789 0.695804 0.459332 P\n0.640789 0.304196 0.040668 P\n0.180150 0.665330 0.931110 P\n0.680150 0.334670 0.568890 P\n0.819850 0.334670 0.068890 P\n0.319850 0.665330 0.431110 P\n0.175836 0.946751 0.559365 P\n0.675836 0.053249 0.940635 P\n0.824164 0.053249 0.440635 P\n0.324164 0.946751 0.059365 P\n0.855771 0.077412 0.969375 P\n0.355771 0.922588 0.530625 P\n0.144229 0.922588 0.030625 P\n0.644229 0.077412 0.469375 P\n0.947068 0.961919 0.758589 P\n0.447068 0.038081 0.741411 P\n0.052932 0.038081 0.241411 P\n0.552932 0.961919 0.258589 P\n0.882555 0.378714 0.745798 P\n0.382555 0.621286 0.754202 P\n0.117445 0.621286 0.254202 P\n0.617445 0.378714 0.245798 P\n0.162613 0.492760 0.982276 O\n0.662613 0.507240 0.517724 O\n0.837387 0.507240 0.017724 O\n0.337387 0.492760 0.482276 O\n0.162900 0.735025 0.535076 O\n0.662900 0.264975 0.964924 O\n0.837100 0.264975 0.464924 O\n0.337100 0.735025 0.035076 O\n0.124220 0.100098 0.520682 O\n0.624220 0.899902 0.979318 O\n0.875780 0.899902 0.479318 O\n0.375780 0.100098 0.020682 O\n0.909363 0.140590 0.575389 O\n0.409363 0.859410 0.924611 O\n0.090637 0.859410 0.424611 O\n0.590637 0.140590 0.075389 O\n0.898100 0.494968 0.676846 O\n0.398100 0.505032 0.823154 O\n0.101900 0.505032 0.323154 O\n0.601900 0.494968 0.176846 O\n0.853996 0.135082 0.045567 O\n0.353996 0.864918 0.454433 O\n0.146004 0.864918 0.954433 O\n0.646004 0.135082 0.545567 O\n0.891298 0.508599 0.533867 O\n0.391298 0.491401 0.966133 O\n0.108702 0.491401 0.466133 O\n0.608702 0.508599 0.033867 O\n0.948058 0.200142 0.750354 O\n0.448058 0.799858 0.749646 O\n0.051942 0.799858 0.249646 O\n0.551942 0.200142 0.250354 O\n0.193699 0.028015 0.772748 O\n0.693699 0.971985 0.727252 O\n0.806301 0.971985 0.227252 O\n0.306301 0.028015 0.272748 O\n0.907871 0.490509 0.802802 O\n0.407871 0.509491 0.697198 O\n0.092129 0.509491 0.197198 O\n0.592129 0.490509 0.302802 O\n0.151264 0.660566 0.860257 O\n0.651264 0.339434 0.639743 O\n0.848736 0.339434 0.139743 O\n0.348736 0.660566 0.360257 O\n0.000004 0.770596 0.595745 O\n0.500004 0.229404 0.904255 O\n0.999996 0.229404 0.404255 O\n0.499996 0.770596 0.095745 O\n0.897387 0.904011 0.700985 O\n0.397387 0.095989 0.799015 O\n0.102613 0.095989 0.299015 O\n0.602613 0.904011 0.200985 O\n0.131331 0.561590 0.726737 O\n0.631331 0.438410 0.773263 O\n0.868669 0.438410 0.273263 O\n0.368669 0.561590 0.226737 O\n0.778464 0.643946 0.883941 O\n0.278464 0.356054 0.616059 O\n0.221536 0.356054 0.116059 O\n0.721536 0.643946 0.383941 O\n0.783793 0.792475 0.604298 O\n0.283793 0.207525 0.895702 O\n0.216207 0.207525 0.395702 O\n0.716207 0.792475 0.104298 O\n0.906130 0.896917 0.971656 O\n0.406130 0.103083 0.528344 O\n0.093870 0.103083 0.028344 O\n0.593870 0.896917 0.471656 O\n0.169074 0.920431 0.634585 O\n0.669074 0.079569 0.865415 O\n0.830926 0.079569 0.365415 O\n0.330926 0.920431 0.134585 O\n0.797765 0.293134 0.753174 O\n0.297765 0.706866 0.746826 O\n0.202235 0.706866 0.246826 O\n0.702235 0.293134 0.253174 O\n0.988590 0.572994 0.922174 O\n0.488590 0.427006 0.577826 O\n0.011410 0.427006 0.077826 O\n0.511410 0.572994 0.422174 O\n0.912584 0.892261 0.827810 O\n0.412584 0.107739 0.672190 O\n0.087416 0.107739 0.172190 O\n0.587416 0.892261 0.327810 O\n0.773850 0.290252 0.577364 O\n0.273850 0.709748 0.922636 O\n0.226150 0.709748 0.422636 O\n0.726150 0.290252 0.077364 O\n0.265944 0.997459 0.538734 O\n0.765944 0.002541 0.961266 O\n0.734056 0.002541 0.461266 O\n0.234056 0.997459 0.038734 O\n0.036588 0.912407 0.753447 O\n0.536588 0.087593 0.746553 O\n0.963412 0.087593 0.246553 O\n0.463412 0.912407 0.253447 O\n0.873585 0.257614 0.921535 O\n0.373585 0.742386 0.578465 O\n0.126415 0.742386 0.078465 O\n0.626415 0.257614 0.421536 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"P",
"O"
],
"chemical_system": "O-P-Rb-U",
"density": 4.258198753306205,
"density_atomic": 0.0627640523357644,
"volume": 2294.3069263541715,
"volume_molar": 9.594888373019288,
"formula_full": "Rb8 U12 P24 O100",
"formula_reduced": "Rb2U3P6O25",
"formula_anonymous": "A2B3C6D25",
"energy": -1200.99695302,
"energy_per_atom": -8.340256618194445,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1132.29695302,
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"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 14
},
{
"id": "mp-1076182",
"created_at": "2022-09-04T14:40:43.968433Z",
"structure_string": "Sr24 Ca8 Mn20 Fe12 O80\n1.0\n0.000528 -0.014731 11.107780\n11.189149 0.006274 0.000732\n-5.586504 15.982496 -5.574567\nSr Ca Mn Fe O\n24 8 20 12 80\ndirect\n0.308076 0.059327 0.609674 Sr\n0.307900 0.558056 0.609851 Sr\n0.808355 0.058818 0.609928 Sr\n0.810548 0.558307 0.610535 Sr\n0.196373 0.439832 0.388543 Sr\n0.199342 0.442351 0.893585 Sr\n0.196639 0.941435 0.388414 Sr\n0.698597 0.441230 0.388807 Sr\n0.701088 0.442977 0.893136 Sr\n0.699049 0.940873 0.389688 Sr\n0.700063 0.941247 0.892518 Sr\n0.058334 0.299413 0.110172 Sr\n0.060803 0.301916 0.610413 Sr\n0.058853 0.800651 0.610959 Sr\n0.557385 0.300839 0.608694 Sr\n0.556552 0.799396 0.109597 Sr\n0.557919 0.800870 0.608731 Sr\n0.447696 0.197420 0.387685 Sr\n0.450816 0.200304 0.892863 Sr\n0.447106 0.697821 0.388296 Sr\n0.450462 0.701562 0.893827 Sr\n0.948287 0.196942 0.386538 Sr\n0.948563 0.200163 0.892517 Sr\n0.947164 0.696473 0.386963 Sr\n0.304375 0.061335 0.104119 Ca\n0.304900 0.562808 0.105525 Ca\n0.804002 0.061168 0.103272 Ca\n0.804650 0.562100 0.104446 Ca\n0.202706 0.938509 0.897746 Ca\n0.056885 0.791629 0.103383 Ca\n0.556567 0.292609 0.105077 Ca\n0.953372 0.708240 0.897773 Ca\n0.003683 0.000043 0.499790 Mn\n0.002837 0.499496 0.499029 Mn\n0.256663 0.250603 0.003082 Mn\n0.252350 0.249299 0.498907 Mn\n0.104960 0.089040 0.242303 Mn\n0.113751 0.094129 0.755456 Mn\n0.109136 0.598539 0.246457 Mn\n0.110898 0.604522 0.756148 Mn\n0.607877 0.098031 0.246729 Mn\n0.613632 0.096908 0.751372 Mn\n0.607089 0.591471 0.245665 Mn\n0.615064 0.598505 0.751590 Mn\n0.362930 0.402575 0.246729 Mn\n0.362881 0.406285 0.754497 Mn\n0.354010 0.900902 0.244910 Mn\n0.359888 0.903594 0.753035 Mn\n0.854144 0.400638 0.242938 Mn\n0.863747 0.407304 0.753025 Mn\n0.860109 0.901086 0.244749 Mn\n0.866760 0.898438 0.752033 Mn\n0.006979 0.000361 0.002449 Fe\n0.006221 0.502452 0.003048 Fe\n0.505355 0.002122 0.002817 Fe\n0.502583 0.000373 0.499431 Fe\n0.506604 0.500905 0.004859 Fe\n0.502859 0.499036 0.498384 Fe\n0.254607 0.751626 0.002060 Fe\n0.251133 0.749643 0.499262 Fe\n0.756114 0.252180 0.004181 Fe\n0.754105 0.250140 0.499256 Fe\n0.758037 0.751915 0.003882 Fe\n0.753962 0.749337 0.499837 Fe\n0.124837 0.123109 0.494634 O\n0.130142 0.119986 0.991940 O\n0.123224 0.621792 0.495388 O\n0.122376 0.624689 0.992525 O\n0.625773 0.123783 0.495292 O\n0.624992 0.124972 0.997122 O\n0.625793 0.623568 0.495363 O\n0.628106 0.622716 0.996192 O\n0.137428 0.379552 0.010378 O\n0.129829 0.376347 0.503901 O\n0.133883 0.878827 0.010053 O\n0.127595 0.877771 0.504036 O\n0.634160 0.379721 0.013588 O\n0.630800 0.376442 0.504657 O\n0.635879 0.881291 0.010397 O\n0.629323 0.876071 0.502695 O\n0.373732 0.123989 0.494904 O\n0.373372 0.121974 0.995102 O\n0.373675 0.621350 0.494898 O\n0.374813 0.620144 0.997000 O\n0.877312 0.121504 0.495841 O\n0.876259 0.119625 0.994445 O\n0.876443 0.621183 0.495167 O\n0.879382 0.624218 0.993904 O\n0.384525 0.379729 0.014377 O\n0.377629 0.375031 0.502621 O\n0.380377 0.886035 0.010375 O\n0.378074 0.877827 0.503090 O\n0.882138 0.385346 0.011097 O\n0.880948 0.377441 0.502458 O\n0.886830 0.880851 0.011996 O\n0.880313 0.878494 0.503264 O\n0.084967 0.086374 0.132598 O\n0.080847 0.082887 0.643076 O\n0.083285 0.591949 0.134118 O\n0.072715 0.584376 0.642133 O\n0.580029 0.091761 0.135407 O\n0.574479 0.081143 0.635471 O\n0.580621 0.587698 0.135310 O\n0.574206 0.580930 0.636151 O\n0.441599 0.419613 0.364141 O\n0.441087 0.417573 0.868842 O\n0.433968 0.922919 0.361350 O\n0.442040 0.917969 0.867386 O\n0.932648 0.418497 0.356753 O\n0.940275 0.412982 0.865511 O\n0.937762 0.919115 0.358125 O\n0.945992 0.908836 0.866704 O\n0.326378 0.288006 0.133330 O\n0.326208 0.307097 0.641815 O\n0.324994 0.790870 0.134712 O\n0.319500 0.805362 0.636549 O\n0.827301 0.287396 0.133224 O\n0.829995 0.309696 0.637497 O\n0.830280 0.789147 0.134270 O\n0.825808 0.803744 0.635101 O\n0.181035 0.186834 0.355903 O\n0.193070 0.203586 0.868566 O\n0.181641 0.694697 0.363566 O\n0.194777 0.708947 0.869387 O\n0.684678 0.193399 0.362970 O\n0.689328 0.198687 0.866314 O\n0.686470 0.690040 0.361837 O\n0.695595 0.698621 0.865518 O\n0.431444 0.061497 0.239287 O\n0.439571 0.062546 0.751467 O\n0.430342 0.568376 0.240279 O\n0.444705 0.566809 0.753120 O\n0.929974 0.064934 0.237953 O\n0.939778 0.064941 0.752174 O\n0.928291 0.561610 0.238228 O\n0.940055 0.578246 0.760652 O\n0.188886 0.440326 0.248463 O\n0.191823 0.442449 0.753686 O\n0.178560 0.922002 0.239957 O\n0.188113 0.931134 0.760269 O\n0.677071 0.422776 0.240482 O\n0.691408 0.434337 0.750881 O\n0.690627 0.937882 0.247934 O\n0.693418 0.935883 0.751645 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
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"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.575835016726322,
"density_atomic": 0.07251190891385659,
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"volume_molar": 8.305036855607046,
"formula_full": "Sr24 Ca8 Mn20 Fe12 O80",
"formula_reduced": "Sr6Ca2Mn5Fe3O20",
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"total_magnetization": 139.2570069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.665000Z",
"spacegroup": 1
},
{
"id": "mp-560013",
"created_at": "2022-09-04T14:48:13.196280Z",
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"elements": [
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"P",
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],
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"density": 3.2462527316530405,
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"formula_full": "K8 Mo16 P24 O96",
"formula_reduced": "KMo2(PO4)3",
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"updated_at": "2021-11-28T01:38:21.637000Z",
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},
{
"id": "mp-1099722",
"created_at": "2022-09-04T14:41:32.782395Z",
"structure_string": "K16 Na16 Mo8 W24 O80\n1.0\n0.003571 0.019740 11.575212\n11.753969 0.004871 0.004061\n-5.872287 15.510225 -5.763180\nK Na Mo W O\n16 16 8 24 80\ndirect\n0.304745 0.067656 0.108216 K\n0.302130 0.559971 0.105974 K\n0.805652 0.063304 0.110256 K\n0.803760 0.562202 0.107544 K\n0.202049 0.934239 0.393284 K\n0.192434 0.928430 0.882213 K\n0.701901 0.436836 0.396330 K\n0.692047 0.428620 0.884014 K\n0.699631 0.932862 0.393989 K\n0.059396 0.293954 0.109416 K\n0.052660 0.791166 0.104956 K\n0.553228 0.292157 0.107841 K\n0.553698 0.794215 0.104582 K\n0.452278 0.712745 0.394881 K\n0.440605 0.705687 0.882556 K\n0.941824 0.703237 0.882185 K\n0.299638 0.070509 0.603110 Na\n0.301414 0.563629 0.599921 Na\n0.801706 0.067109 0.603173 Na\n0.798152 0.568361 0.601674 Na\n0.204010 0.439218 0.406321 Na\n0.199027 0.434456 0.897957 Na\n0.696988 0.933377 0.896544 Na\n0.051531 0.282080 0.602704 Na\n0.050231 0.786513 0.600499 Na\n0.550876 0.285079 0.601603 Na\n0.552842 0.785661 0.602266 Na\n0.454658 0.215577 0.407975 Na\n0.447148 0.211707 0.897007 Na\n0.952841 0.217999 0.406670 Na\n0.949261 0.212473 0.897183 Na\n0.951123 0.717111 0.404080 Na\n0.006139 0.998118 0.995808 Mo\n0.002948 0.495245 0.994031 Mo\n0.503941 0.997670 0.993514 Mo\n0.514602 0.005887 0.506397 Mo\n0.504641 0.495846 0.994651 Mo\n0.255169 0.248850 0.995114 Mo\n0.252897 0.744418 0.992346 Mo\n0.753515 0.748088 0.993885 Mo\n0.015857 0.001911 0.504493 W\n0.014802 0.502228 0.502415 W\n0.516105 0.501784 0.506653 W\n0.264849 0.254347 0.505613 W\n0.264984 0.750005 0.504107 W\n0.755892 0.244029 0.993202 W\n0.767937 0.251569 0.506002 W\n0.765261 0.753465 0.506617 W\n0.098862 0.109019 0.259271 W\n0.087636 0.098134 0.747745 W\n0.096008 0.592997 0.255881 W\n0.087379 0.582753 0.738220 W\n0.596577 0.101506 0.256920 W\n0.584584 0.088784 0.745604 W\n0.598426 0.592466 0.249971 W\n0.587088 0.589563 0.742602 W\n0.346815 0.403523 0.259881 W\n0.336582 0.399760 0.748369 W\n0.348368 0.912161 0.249505 W\n0.336644 0.907937 0.739661 W\n0.855951 0.404736 0.253553 W\n0.841444 0.399417 0.743693 W\n0.852595 0.909317 0.252698 W\n0.834559 0.911704 0.747272 W\n0.130095 0.124199 0.489885 O\n0.123590 0.121699 0.984647 O\n0.128865 0.616325 0.483312 O\n0.122985 0.612772 0.982537 O\n0.632729 0.125295 0.494832 O\n0.624232 0.114919 0.981502 O\n0.632519 0.622791 0.494066 O\n0.623005 0.617889 0.984800 O\n0.131761 0.376502 0.002215 O\n0.148368 0.387829 0.521623 O\n0.134113 0.875112 0.004313 O\n0.147238 0.882069 0.521299 O\n0.632877 0.373277 0.003620 O\n0.648886 0.384783 0.523839 O\n0.633962 0.877596 0.003227 O\n0.648938 0.888409 0.526042 O\n0.382302 0.122822 0.489444 O\n0.374216 0.119027 0.981783 O\n0.380958 0.616315 0.492073 O\n0.371722 0.613451 0.983740 O\n0.883661 0.119843 0.488481 O\n0.874969 0.114784 0.982894 O\n0.884533 0.622379 0.491614 O\n0.872761 0.616298 0.984987 O\n0.382914 0.376966 0.002611 O\n0.398394 0.385994 0.521695 O\n0.382173 0.877579 0.004061 O\n0.399041 0.890270 0.526025 O\n0.885194 0.375583 0.004441 O\n0.900002 0.386187 0.522079 O\n0.881055 0.877789 0.003590 O\n0.898167 0.886556 0.522315 O\n0.074031 0.082207 0.137259 O\n0.092439 0.107388 0.639371 O\n0.071525 0.584376 0.140145 O\n0.092248 0.612275 0.638672 O\n0.572163 0.082175 0.136063 O\n0.586806 0.111855 0.642541 O\n0.573827 0.589073 0.134712 O\n0.595427 0.613095 0.640273 O\n0.446925 0.391041 0.367591 O\n0.439303 0.392911 0.857587 O\n0.448285 0.916018 0.364819 O\n0.441772 0.913167 0.854364 O\n0.953273 0.392434 0.364580 O\n0.935965 0.396677 0.856284 O\n0.947469 0.897786 0.365378 O\n0.944449 0.910844 0.858290 O\n0.325428 0.309372 0.138519 O\n0.340074 0.282455 0.640027 O\n0.325837 0.797364 0.138144 O\n0.339339 0.775902 0.639951 O\n0.829993 0.299059 0.135175 O\n0.850191 0.276358 0.639797 O\n0.829695 0.799713 0.138751 O\n0.839193 0.786674 0.643323 O\n0.201871 0.226044 0.367124 O\n0.190682 0.212832 0.857298 O\n0.206619 0.705380 0.366606 O\n0.187450 0.691247 0.854891 O\n0.707177 0.208758 0.367545 O\n0.702701 0.194891 0.856523 O\n0.700780 0.699256 0.366834 O\n0.682095 0.706632 0.855814 O\n0.442074 0.078964 0.272827 O\n0.417567 0.070203 0.749978 O\n0.438730 0.545194 0.250072 O\n0.417375 0.540404 0.730365 O\n0.945515 0.074662 0.275176 O\n0.921904 0.065943 0.749967 O\n0.936871 0.568767 0.267431 O\n0.916514 0.543612 0.728013 O\n0.190554 0.448456 0.272862 O\n0.171558 0.432617 0.751704 O\n0.185285 0.955423 0.247286 O\n0.165528 0.938583 0.729139 O\n0.695364 0.449858 0.254575 O\n0.671813 0.435387 0.732623 O\n0.689565 0.953522 0.249096 O\n0.665987 0.934455 0.748427 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 5.860139858176772,
"density_atomic": 0.06818484522060107,
"volume": 2111.906238609345,
"volume_molar": 8.832081000574739,
"formula_full": "K16 Na16 Mo8 W24 O80",
"formula_reduced": "K2Na2MoW3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1092.00991413,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -904.92191413,
"band_gap": 0.4777999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9570223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.618000Z",
"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",
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"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,
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"updated_at": "2021-11-28T01:35:19.558000Z",
"spacegroup": 1
}
]
}