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{
"id": "mp-1076516",
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"elements": [
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"Ca",
"Fe",
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],
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"density": 4.535543922091367,
"density_atomic": 0.07403363102359678,
"volume": 1945.0619672308494,
"volume_molar": 8.13433121776853,
"formula_full": "Sr20 Ca12 Fe28 Co4 O80",
"formula_reduced": "Sr5Ca3Fe7CoO20",
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"updated_at": "2021-11-28T01:35:14.758000Z",
"spacegroup": 1
},
{
"id": "mp-1245264",
"created_at": "2022-09-04T14:39:25.099747Z",
"structure_string": "Ta30 O75\n1.0\n12.213033 -0.108849 -0.148907\n-0.130654 11.835051 0.098158\n-0.125297 0.089710 11.721391\nTa O\n30 75\ndirect\n0.403792 0.650438 0.176287 Ta\n0.263341 0.676976 0.887455 Ta\n0.610380 0.570179 0.927167 Ta\n0.230576 0.390076 0.230148 Ta\n0.097356 0.769789 0.347730 Ta\n0.480329 0.838532 0.899840 Ta\n0.700843 0.086576 0.202541 Ta\n0.422377 0.527141 0.682273 Ta\n0.998894 0.741597 0.032643 Ta\n0.339203 0.714830 0.433859 Ta\n0.005710 0.548237 0.859353 Ta\n0.726537 0.515589 0.671022 Ta\n0.876289 0.026713 0.962596 Ta\n0.222564 0.042508 0.636886 Ta\n0.568328 0.296336 0.088823 Ta\n0.346421 0.948928 0.090570 Ta\n0.239594 0.330486 0.536248 Ta\n0.199233 0.091979 0.329199 Ta\n0.277846 0.242323 0.997828 Ta\n0.671538 0.219376 0.799821 Ta\n0.087572 0.727064 0.623708 Ta\n0.694080 0.665484 0.261690 Ta\n0.957787 0.534803 0.206013 Ta\n0.827343 0.790185 0.514462 Ta\n0.518841 0.053027 0.681549 Ta\n0.985798 0.470316 0.514888 Ta\n0.736233 0.373083 0.280381 Ta\n0.926156 0.174633 0.404332 Ta\n0.507257 0.980563 0.435482 Ta\n0.966437 0.974482 0.662266 Ta\n0.704211 0.356927 0.721908 O\n0.240474 0.021196 0.475321 O\n0.942011 0.097345 0.541138 O\n0.179797 0.738090 0.752827 O\n0.945055 0.793916 0.649288 O\n0.042214 0.119104 0.312972 O\n0.379803 0.640274 0.571595 O\n0.266361 0.412304 0.394065 O\n0.308503 0.556463 0.777188 O\n0.959405 0.798595 0.425282 O\n0.778637 0.131267 0.873331 O\n0.589211 0.729199 0.945686 O\n0.928307 0.421108 0.851857 O\n0.020181 0.584291 0.694871 O\n0.913229 0.967281 0.809558 O\n0.663982 0.115810 0.667326 O\n0.729058 0.772653 0.376788 O\n0.934634 0.694867 0.891328 O\n0.767134 0.663186 0.596497 O\n0.738555 0.244208 0.168840 O\n0.189119 0.216203 0.434923 O\n0.349921 0.798362 0.171405 O\n0.158486 0.552790 0.905665 O\n0.812782 0.930733 0.573816 O\n0.606835 0.004629 0.315339 O\n0.229421 0.677849 0.313975 O\n0.730208 0.568789 0.825462 O\n0.405576 0.737872 0.802199 O\n0.934505 0.883281 0.034309 O\n0.105186 0.904390 0.617405 O\n0.851174 0.456948 0.586779 O\n0.786820 0.280364 0.396644 O\n0.506440 0.505753 0.833721 O\n0.979454 0.119543 0.009841 O\n0.813724 0.656062 0.171503 O\n0.265168 0.272543 0.852419 O\n0.133311 0.912002 0.300294 O\n0.196439 0.770902 0.498074 O\n0.142461 0.754575 0.991531 O\n0.277848 0.076586 0.017791 O\n0.120623 0.406990 0.590805 O\n0.260530 0.196068 0.633206 O\n0.987285 0.322799 0.440526 O\n0.757538 0.009222 0.082670 O\n0.440303 0.640548 0.343688 O\n0.561250 0.679434 0.169912 O\n0.318912 0.017893 0.239830 O\n0.321880 0.852417 0.948830 O\n0.582978 0.355197 0.245912 O\n0.085593 0.076299 0.713807 O\n0.490221 0.943476 0.040988 O\n0.087604 0.453138 0.239080 O\n0.635766 0.283747 0.945533 O\n0.988448 0.564115 0.046675 O\n0.191763 0.350886 0.070195 O\n0.819789 0.085931 0.313990 O\n0.922014 0.524401 0.368344 O\n0.559139 0.142993 0.137138 O\n0.574993 0.924238 0.562748 O\n0.369985 0.637433 0.012601 O\n0.513321 0.170074 0.791504 O\n0.845312 0.426766 0.174706 O\n0.420763 0.303808 0.042349 O\n0.551738 0.934028 0.796124 O\n0.695697 0.526970 0.336273 O\n0.064402 0.617515 0.492413 O\n0.356046 0.996700 0.703096 O\n0.581175 0.530375 0.623674 O\n0.402352 0.860832 0.416428 O\n0.255623 0.227205 0.239256 O\n0.023180 0.701773 0.211587 O\n0.374160 0.395963 0.610603 O\n0.340941 0.497045 0.190088 O\n0.467015 0.105319 0.521018 O\n0.617215 0.475435 0.053618 O\n",
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{
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"id": "mp-1076754",
"created_at": "2022-09-04T14:39:32.842134Z",
"structure_string": "K16 Na16 Mo28 W4 O80\n1.0\n0.009806 0.004011 11.508507\n11.766626 -0.010246 0.009809\n-5.902139 15.430764 -5.754015\nK Na Mo W O\n16 16 28 4 80\ndirect\n0.304951 0.066634 0.109182 K\n0.304164 0.562615 0.108894 K\n0.806115 0.065353 0.111199 K\n0.805554 0.563261 0.109522 K\n0.200036 0.936144 0.394678 K\n0.191904 0.927692 0.882997 K\n0.700879 0.435666 0.395567 K\n0.693169 0.429987 0.883976 K\n0.699431 0.934492 0.395445 K\n0.057821 0.295662 0.109123 K\n0.055075 0.792167 0.107816 K\n0.553838 0.293372 0.107764 K\n0.555004 0.794452 0.107158 K\n0.451233 0.711143 0.395880 K\n0.440964 0.705698 0.883281 K\n0.941571 0.703063 0.883516 K\n0.301062 0.071176 0.604245 Na\n0.299882 0.563999 0.599524 Na\n0.801675 0.067062 0.604166 Na\n0.796490 0.567340 0.601272 Na\n0.201958 0.436801 0.403221 Na\n0.197788 0.433934 0.897017 Na\n0.696845 0.933771 0.895327 Na\n0.050767 0.283333 0.602310 Na\n0.049140 0.785382 0.600892 Na\n0.550434 0.285537 0.601479 Na\n0.552086 0.785543 0.602813 Na\n0.451714 0.215427 0.404428 Na\n0.448407 0.211370 0.896117 Na\n0.950652 0.216635 0.404001 Na\n0.946533 0.211800 0.895278 Na\n0.949908 0.715771 0.403069 Na\n0.004998 0.998534 0.995653 Mo\n0.014557 0.002215 0.505077 Mo\n0.004419 0.496046 0.994900 Mo\n0.013937 0.501434 0.501657 Mo\n0.504743 0.998477 0.994048 Mo\n0.513888 0.005309 0.506848 Mo\n0.505505 0.496572 0.996117 Mo\n0.514430 0.501097 0.504880 Mo\n0.254720 0.247941 0.994286 Mo\n0.264247 0.253631 0.504217 Mo\n0.254667 0.746096 0.994737 Mo\n0.262927 0.749745 0.503656 Mo\n0.755957 0.245291 0.993602 Mo\n0.766428 0.251297 0.505078 Mo\n0.754690 0.749503 0.996153 Mo\n0.765047 0.753169 0.506773 Mo\n0.098173 0.106409 0.257271 Mo\n0.087485 0.096367 0.746491 Mo\n0.096677 0.593188 0.256857 Mo\n0.598193 0.100173 0.255198 Mo\n0.590306 0.088937 0.746757 Mo\n0.599657 0.592429 0.252120 Mo\n0.345801 0.403222 0.257331 Mo\n0.348643 0.914839 0.252705 Mo\n0.854478 0.406044 0.253859 Mo\n0.843105 0.398975 0.742891 Mo\n0.851934 0.911016 0.255532 Mo\n0.836946 0.910640 0.746546 Mo\n0.086925 0.583260 0.738865 W\n0.588817 0.589579 0.742722 W\n0.337371 0.400261 0.748366 W\n0.337563 0.908926 0.740645 W\n0.128659 0.124582 0.489997 O\n0.121909 0.120416 0.983586 O\n0.126790 0.615732 0.482124 O\n0.123967 0.613495 0.983420 O\n0.630767 0.124944 0.493611 O\n0.623953 0.116219 0.981513 O\n0.631937 0.622969 0.493573 O\n0.623612 0.618789 0.985918 O\n0.132237 0.375914 0.002011 O\n0.146575 0.387054 0.519650 O\n0.134261 0.876543 0.006191 O\n0.145184 0.881971 0.520751 O\n0.633160 0.374248 0.004669 O\n0.646394 0.383404 0.521309 O\n0.634898 0.879385 0.005268 O\n0.648086 0.887840 0.525604 O\n0.381571 0.122565 0.488935 O\n0.374039 0.118580 0.981659 O\n0.378592 0.616194 0.491089 O\n0.372131 0.613773 0.984702 O\n0.883021 0.120021 0.489306 O\n0.872960 0.114526 0.980998 O\n0.883293 0.621975 0.490884 O\n0.873691 0.617175 0.986352 O\n0.382927 0.377333 0.003733 O\n0.396439 0.385455 0.519641 O\n0.383579 0.879233 0.005600 O\n0.397557 0.890478 0.525870 O\n0.885236 0.375727 0.004692 O\n0.898880 0.386358 0.522097 O\n0.882026 0.879996 0.004929 O\n0.897211 0.886804 0.522393 O\n0.074020 0.089910 0.138395 O\n0.091644 0.109958 0.640316 O\n0.076598 0.584993 0.141273 O\n0.092994 0.611277 0.638563 O\n0.574225 0.089620 0.137898 O\n0.590049 0.112165 0.643476 O\n0.577378 0.590321 0.137694 O\n0.594019 0.611643 0.638757 O\n0.448399 0.390212 0.364695 O\n0.439195 0.393352 0.857873 O\n0.446094 0.909352 0.365132 O\n0.443278 0.911761 0.855087 O\n0.951829 0.390040 0.362831 O\n0.938846 0.397251 0.855285 O\n0.944919 0.893236 0.364903 O\n0.941229 0.906601 0.856408 O\n0.324238 0.302538 0.138453 O\n0.339927 0.282737 0.638822 O\n0.329878 0.800054 0.140139 O\n0.337779 0.776242 0.639568 O\n0.833200 0.299170 0.138107 O\n0.848573 0.275351 0.639650 O\n0.832995 0.801922 0.140776 O\n0.842291 0.784890 0.643830 O\n0.205164 0.224247 0.364324 O\n0.192710 0.210287 0.855302 O\n0.203508 0.710075 0.365352 O\n0.187955 0.692079 0.855884 O\n0.710149 0.207988 0.365421 O\n0.702006 0.199535 0.855585 O\n0.700561 0.704526 0.365883 O\n0.682373 0.707343 0.856727 O\n0.441794 0.072017 0.267812 O\n0.422178 0.067256 0.749962 O\n0.441008 0.545461 0.253873 O\n0.418173 0.540631 0.730186 O\n0.943493 0.068896 0.270179 O\n0.920243 0.063751 0.747278 O\n0.938035 0.566652 0.267613 O\n0.915700 0.545734 0.729785 O\n0.188640 0.448509 0.268208 O\n0.170740 0.432464 0.750632 O\n0.186703 0.957077 0.251946 O\n0.165509 0.937906 0.731416 O\n0.692564 0.448068 0.253012 O\n0.673297 0.435836 0.731656 O\n0.688979 0.952921 0.252819 O\n0.667089 0.933545 0.746140 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 4.526640931515286,
"density_atomic": 0.0689275080260353,
"volume": 2089.151401579879,
"volume_molar": 8.736919311989803,
"formula_full": "K16 Na16 Mo28 W4 O80",
"formula_reduced": "K4Na4Mo7WO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1054.22045816,
"energy_per_atom": -7.320975403888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -891.85245816,
"band_gap": 0.4502999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9295146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.704000Z",
"spacegroup": 1
}
]
}