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{
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{
"id": "mp-1247585",
"created_at": "2022-09-04T14:46:11.961473Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O80\n1.0\n10.954373 -0.019409 -0.016574\n-0.023989 15.477859 0.038237\n-0.013724 0.029033 10.911775\nSr Ca Mn Al O\n4 28 24 8 80\ndirect\n0.999705 0.122146 0.495451 Sr\n0.497504 0.361721 0.012667 Sr\n0.252932 0.383662 0.256749 Sr\n0.272687 0.125889 0.265049 Sr\n0.019666 0.123054 0.005438 Ca\n0.996352 0.610422 0.519191 Ca\n0.009841 0.607144 0.987461 Ca\n0.501896 0.125095 0.518098 Ca\n0.521074 0.115370 0.973291 Ca\n0.533738 0.622422 0.494842 Ca\n0.543233 0.626347 0.003461 Ca\n0.470068 0.385540 0.508716 Ca\n0.499681 0.872111 0.985812 Ca\n0.495454 0.872358 0.498439 Ca\n0.974583 0.382870 0.004775 Ca\n0.988503 0.383816 0.514160 Ca\n0.985193 0.869517 0.012787 Ca\n0.961881 0.880355 0.517288 Ca\n0.244599 0.386015 0.744827 Ca\n0.221109 0.898296 0.252756 Ca\n0.241585 0.888772 0.780077 Ca\n0.746452 0.391877 0.251536 Ca\n0.711929 0.385325 0.743036 Ca\n0.740075 0.862568 0.243428 Ca\n0.724616 0.874117 0.745712 Ca\n0.279461 0.121441 0.752343 Ca\n0.277954 0.616524 0.257685 Ca\n0.246026 0.616852 0.725707 Ca\n0.719955 0.114752 0.227489 Ca\n0.712267 0.110475 0.730789 Ca\n0.759646 0.618850 0.246594 Ca\n0.776069 0.621076 0.759355 Ca\n0.995016 0.009488 0.249597 Mn\n0.000031 0.994978 0.755166 Mn\n0.999384 0.487563 0.251373 Mn\n0.006261 0.496818 0.754293 Mn\n0.502632 0.503626 0.243466 Mn\n0.499152 0.504872 0.739719 Mn\n0.251390 0.996070 0.005172 Mn\n0.245853 0.503181 0.497447 Mn\n0.745837 0.994521 0.000151 Mn\n0.725590 0.001832 0.501496 Mn\n0.749442 0.498535 0.999790 Mn\n0.753335 0.496292 0.500113 Mn\n0.259541 0.737860 0.979380 Mn\n0.249268 0.760164 0.456607 Mn\n0.754998 0.242661 0.977983 Mn\n0.748973 0.252748 0.497640 Mn\n0.764945 0.749248 0.003798 Mn\n0.760405 0.747802 0.507731 Mn\n0.991025 0.253413 0.766031 Mn\n0.999883 0.761490 0.272347 Mn\n0.004359 0.751885 0.765716 Mn\n0.488736 0.251174 0.749062 Mn\n0.516799 0.747133 0.257426 Mn\n0.510625 0.744767 0.758806 Mn\n0.500489 0.979423 0.232041 Al\n0.484029 0.989089 0.747738 Al\n0.232830 0.999289 0.521264 Al\n0.233578 0.496265 0.016006 Al\n0.234713 0.259113 0.969441 Al\n0.272464 0.244040 0.489091 Al\n0.041418 0.239601 0.243275 Al\n0.525214 0.261080 0.279286 Al\n0.532602 0.208343 0.138088 O\n0.596149 0.268488 0.607890 O\n0.613812 0.773063 0.107115 O\n0.602693 0.767637 0.607791 O\n0.404699 0.231288 0.381657 O\n0.379294 0.221918 0.912747 O\n0.413931 0.727418 0.398488 O\n0.422330 0.729239 0.916832 O\n0.953915 0.141035 0.242319 O\n0.920409 0.243189 0.938930 O\n0.924310 0.735852 0.424833 O\n0.921935 0.734508 0.927464 O\n0.134077 0.232685 0.378307 O\n0.142101 0.214036 0.851673 O\n0.172907 0.749146 0.282348 O\n0.176025 0.741832 0.814300 O\n0.675718 0.243906 0.334180 O\n0.636446 0.238992 0.847751 O\n0.669538 0.729284 0.360653 O\n0.668522 0.737086 0.856742 O\n0.342077 0.257787 0.645877 O\n0.904279 0.250024 0.604187 O\n0.869807 0.759483 0.157344 O\n0.865620 0.779317 0.652025 O\n0.363772 0.491032 0.119974 O\n0.354867 0.488980 0.641655 O\n0.355046 0.002646 0.164845 O\n0.342257 0.988682 0.650473 O\n0.861706 0.499070 0.147283 O\n0.860260 0.477416 0.643286 O\n0.845770 0.986800 0.155100 O\n0.849418 0.997972 0.652225 O\n0.134134 0.024527 0.361438 O\n0.139394 0.028742 0.869194 O\n0.141964 0.511862 0.347160 O\n0.179285 0.516299 0.862699 O\n0.565213 0.038431 0.354820 O\n0.638749 0.001027 0.854986 O\n0.641898 0.517319 0.351236 O\n0.634791 0.517763 0.852671 O\n0.389371 0.006953 0.895454 O\n0.386334 0.514726 0.391307 O\n0.897630 0.514933 0.389701 O\n0.895911 0.503812 0.893391 O\n0.099439 0.482627 0.107408 O\n0.107939 0.490798 0.607498 O\n0.108391 0.998160 0.103838 O\n0.092873 0.988897 0.599454 O\n0.614133 0.489214 0.104545 O\n0.612232 0.476603 0.597775 O\n0.597678 0.990994 0.107585 O\n0.586041 0.986786 0.615365 O\n0.973018 0.340955 0.233443 O\n0.030235 0.376577 0.778350 O\n0.002526 0.889901 0.292988 O\n0.024972 0.872345 0.801298 O\n0.500436 0.373541 0.266629 O\n0.486104 0.378030 0.784847 O\n0.497465 0.870980 0.280584 O\n0.476964 0.867554 0.772552 O\n0.496343 0.124350 0.731718 O\n0.491762 0.629759 0.207914 O\n0.471295 0.628361 0.711628 O\n0.994836 0.626436 0.733566 O\n0.157787 0.223636 0.114149 O\n0.266233 0.120632 0.515319 O\n0.221319 0.628313 0.044824 O\n0.205275 0.651528 0.523858 O\n0.758379 0.120287 0.009318 O\n0.744615 0.127598 0.509855 O\n0.753289 0.628281 0.029746 O\n0.754580 0.622314 0.544879 O\n0.246925 0.360882 0.484938 O\n0.252628 0.371511 0.983791 O\n0.274372 0.889497 0.461386 O\n0.258681 0.859692 0.007012 O\n0.777457 0.372556 0.462832 O\n0.749707 0.362918 0.004350 O\n0.757724 0.882283 0.457281 O\n0.782386 0.877322 0.963055 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.847793451568883,
"density_atomic": 0.07783475231077953,
"volume": 1850.073337742954,
"volume_molar": 7.737084761257701,
"formula_full": "Sr4 Ca28 Mn24 Al8 O80",
"formula_reduced": "SrCa7Mn6Al2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1099.29001271,
"energy_per_atom": -7.633958421597222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.29801271,
"band_gap": 0.0836000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.907000Z",
"spacegroup": 1
},
{
"id": "mp-680222",
"created_at": "2022-09-04T14:43:14.994549Z",
"structure_string": "Si48 O96\n1.0\n11.464077 -19.856363 0.000000\n11.464077 19.856363 0.000000\n0.000000 0.000000 9.833695\nSi O\n48 96\ndirect\n0.469284 0.666991 0.337551 Si\n0.197707 0.530716 0.662449 Si\n0.925469 0.392125 0.154089 Si\n0.533344 0.925469 0.845911 Si\n0.666991 0.197707 0.662449 Si\n0.466656 0.392125 0.845911 Si\n0.925469 0.392125 0.845911 Si\n0.802293 0.333009 0.337551 Si\n0.802293 0.469284 0.337551 Si\n0.530716 0.333009 0.337551 Si\n0.533344 0.925469 0.154089 Si\n0.469284 0.802293 0.337551 Si\n0.533344 0.607875 0.845911 Si\n0.333009 0.530716 0.662449 Si\n0.074531 0.466656 0.845911 Si\n0.197707 0.666991 0.337551 Si\n0.607875 0.074531 0.845911 Si\n0.074531 0.466656 0.154089 Si\n0.466656 0.074531 0.845911 Si\n0.533344 0.607875 0.154089 Si\n0.530716 0.197707 0.337551 Si\n0.392125 0.466656 0.845911 Si\n0.666991 0.197707 0.337551 Si\n0.666991 0.469284 0.337551 Si\n0.392125 0.466656 0.154089 Si\n0.074531 0.607875 0.154089 Si\n0.392125 0.925469 0.154089 Si\n0.469284 0.666991 0.662449 Si\n0.607875 0.533344 0.154089 Si\n0.333009 0.802293 0.337551 Si\n0.392125 0.925469 0.845911 Si\n0.197707 0.530716 0.337551 Si\n0.802293 0.469284 0.662449 Si\n0.607875 0.533344 0.845911 Si\n0.469284 0.802293 0.662449 Si\n0.802293 0.333009 0.662449 Si\n0.466656 0.392125 0.154089 Si\n0.197707 0.666991 0.662449 Si\n0.925469 0.533344 0.154089 Si\n0.074531 0.607875 0.845911 Si\n0.925469 0.533344 0.845911 Si\n0.333009 0.530716 0.337551 Si\n0.530716 0.333009 0.662449 Si\n0.666991 0.469284 0.662449 Si\n0.466656 0.074531 0.154089 Si\n0.607875 0.074531 0.154089 Si\n0.530716 0.197707 0.662449 Si\n0.333009 0.802293 0.662449 Si\n0.394381 0.605619 0.297849 O\n0.394381 0.605619 0.702151 O\n0.595370 0.595370 0.802948 O\n0.605619 0.394381 0.702151 O\n0.472248 0.131535 0.740707 O\n0.868465 0.527752 0.259293 O\n0.463890 0.536110 0.840969 O\n0.333042 0.815061 0.500000 O\n0.906136 0.544816 0.000000 O\n0.595370 0.595370 0.197052 O\n0.536110 0.072220 0.840969 O\n0.211237 0.605619 0.297849 O\n0.659287 0.131535 0.259293 O\n0.093864 0.638680 0.000000 O\n0.659287 0.527752 0.259293 O\n0.737236 0.262764 0.709273 O\n0.394381 0.788763 0.702151 O\n0.184939 0.666958 0.500000 O\n0.788763 0.394381 0.297849 O\n0.000000 0.404630 0.197052 O\n0.595370 0.000000 0.197052 O\n0.072220 0.536110 0.159031 O\n0.525529 0.262764 0.290727 O\n0.211237 0.605619 0.702151 O\n0.455184 0.361320 0.000000 O\n0.072220 0.536110 0.840969 O\n0.638680 0.093864 0.000000 O\n0.131535 0.472248 0.740707 O\n0.737236 0.262764 0.290727 O\n0.788763 0.394381 0.702151 O\n0.340713 0.868465 0.740707 O\n0.927780 0.463890 0.840969 O\n0.472248 0.340713 0.259293 O\n0.666958 0.184939 0.500000 O\n0.262764 0.737236 0.709273 O\n0.131535 0.659287 0.259293 O\n0.361320 0.906136 0.000000 O\n0.184939 0.517981 0.500000 O\n0.666958 0.482019 0.500000 O\n0.482019 0.666958 0.500000 O\n0.394381 0.788763 0.297849 O\n0.527752 0.659287 0.740707 O\n0.000000 0.595370 0.802948 O\n0.093864 0.455184 0.000000 O\n0.517981 0.184939 0.500000 O\n0.527752 0.868465 0.740707 O\n0.536110 0.463890 0.840969 O\n0.737236 0.474471 0.709273 O\n0.000000 0.595370 0.197052 O\n0.659287 0.131535 0.740707 O\n0.525529 0.262764 0.709273 O\n0.536110 0.072220 0.159031 O\n0.404630 0.000000 0.197052 O\n0.404630 0.000000 0.802948 O\n0.906136 0.361320 0.000000 O\n0.404630 0.404630 0.197052 O\n0.868465 0.527752 0.740707 O\n0.659287 0.527752 0.740707 O\n0.638680 0.544816 0.000000 O\n0.815061 0.333042 0.500000 O\n0.463890 0.536110 0.159031 O\n0.262764 0.737236 0.290727 O\n0.404630 0.404630 0.802948 O\n0.000000 0.404630 0.802948 O\n0.472248 0.131535 0.259293 O\n0.595370 0.000000 0.802948 O\n0.544816 0.638680 0.000000 O\n0.605619 0.211237 0.702151 O\n0.262764 0.525529 0.290727 O\n0.340713 0.472248 0.740707 O\n0.463890 0.927780 0.840969 O\n0.527752 0.868465 0.259293 O\n0.333042 0.517981 0.500000 O\n0.605619 0.211237 0.297849 O\n0.474471 0.737236 0.290727 O\n0.131535 0.659287 0.740707 O\n0.517981 0.333042 0.500000 O\n0.472248 0.340713 0.740707 O\n0.815061 0.482019 0.500000 O\n0.455184 0.093864 0.000000 O\n0.474471 0.737236 0.709273 O\n0.340713 0.868465 0.259293 O\n0.868465 0.340713 0.740707 O\n0.927780 0.463890 0.159031 O\n0.527752 0.659287 0.259293 O\n0.361320 0.455184 0.000000 O\n0.536110 0.463890 0.159031 O\n0.868465 0.340713 0.259293 O\n0.482019 0.815061 0.500000 O\n0.131535 0.472248 0.259293 O\n0.544816 0.906136 0.000000 O\n0.340713 0.472248 0.259293 O\n0.262764 0.525529 0.709273 O\n0.605619 0.394381 0.297849 O\n0.463890 0.927780 0.159031 O\n0.737236 0.474471 0.290727 O\n",
"nsites": 144,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.0697094015834516,
"density_atomic": 0.032164511815185204,
"volume": 4476.983851874166,
"volume_molar": 18.722935372384182,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
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"energy": -1201.35022099,
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"updated_at": "2021-11-28T01:36:12.390000Z",
"spacegroup": 191
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-1099847",
"created_at": "2022-09-04T14:42:48.104098Z",
"structure_string": "Sr4 Ca28 Fe4 Co28 O80\n1.0\n-0.093216 0.004052 10.650337\n11.132184 0.004483 -0.096317\n-5.513554 15.228626 -5.271916\nSr Ca Fe Co O\n4 28 4 28 80\ndirect\n0.306551 0.563275 0.608882 Sr\n0.056996 0.294220 0.610096 Sr\n0.559540 0.295529 0.610059 Sr\n0.449570 0.199801 0.890159 Sr\n0.304778 0.065741 0.110323 Ca\n0.305678 0.063102 0.604102 Ca\n0.306366 0.567350 0.110995 Ca\n0.803127 0.066497 0.109490 Ca\n0.803808 0.063566 0.607610 Ca\n0.808154 0.566249 0.110613 Ca\n0.803677 0.567812 0.607490 Ca\n0.194851 0.431354 0.388149 Ca\n0.198443 0.434315 0.897007 Ca\n0.197313 0.931557 0.388979 Ca\n0.195329 0.936605 0.892811 Ca\n0.695258 0.432602 0.388996 Ca\n0.701364 0.433059 0.896616 Ca\n0.695578 0.934048 0.390134 Ca\n0.695380 0.938886 0.892566 Ca\n0.053618 0.295621 0.109383 Ca\n0.056399 0.793291 0.109691 Ca\n0.053348 0.793626 0.607797 Ca\n0.558113 0.291296 0.110320 Ca\n0.556655 0.792490 0.110913 Ca\n0.554915 0.795370 0.607804 Ca\n0.445825 0.205435 0.388678 Ca\n0.446585 0.707598 0.390093 Ca\n0.448543 0.714651 0.896050 Ca\n0.943046 0.204426 0.388082 Ca\n0.946583 0.207043 0.891335 Ca\n0.945236 0.704825 0.389760 Ca\n0.944597 0.711103 0.892948 Ca\n0.103106 0.595517 0.752807 Fe\n0.614226 0.597122 0.754640 Fe\n0.359640 0.412224 0.754849 Fe\n0.354893 0.907924 0.747722 Fe\n0.005169 0.002428 0.002126 Co\n0.003285 0.995850 0.496132 Co\n0.006613 0.501603 0.001733 Co\n0.001355 0.498828 0.495557 Co\n0.506352 0.999654 0.003340 Co\n0.504764 0.997990 0.496505 Co\n0.507975 0.499918 0.001819 Co\n0.504195 0.499445 0.495853 Co\n0.256238 0.251519 0.004165 Co\n0.251925 0.245299 0.494001 Co\n0.255313 0.751178 0.000567 Co\n0.255164 0.749036 0.497735 Co\n0.757913 0.251169 0.003295 Co\n0.752307 0.247510 0.494777 Co\n0.756659 0.752130 0.001334 Co\n0.753618 0.749259 0.497900 Co\n0.107725 0.093156 0.248430 Co\n0.104320 0.091695 0.750043 Co\n0.109371 0.594995 0.250232 Co\n0.608421 0.093047 0.250174 Co\n0.612811 0.091306 0.748539 Co\n0.608895 0.594052 0.249709 Co\n0.356626 0.406375 0.249145 Co\n0.357696 0.904816 0.249461 Co\n0.857190 0.405628 0.249503 Co\n0.860067 0.404888 0.753083 Co\n0.857456 0.904710 0.249559 Co\n0.857663 0.903912 0.750149 Co\n0.119964 0.111468 0.485413 O\n0.124771 0.127647 0.990076 O\n0.117591 0.614383 0.484096 O\n0.126840 0.625887 0.989314 O\n0.622222 0.116965 0.482319 O\n0.626795 0.119089 0.993188 O\n0.620112 0.616912 0.486670 O\n0.629651 0.626625 0.990836 O\n0.136876 0.388761 0.016869 O\n0.132675 0.368556 0.502888 O\n0.133160 0.887306 0.014357 O\n0.137048 0.872781 0.510489 O\n0.637764 0.386861 0.017403 O\n0.638988 0.377618 0.507522 O\n0.633709 0.884102 0.016966 O\n0.638159 0.874290 0.510426 O\n0.368154 0.118994 0.484290 O\n0.373105 0.109451 0.991615 O\n0.368760 0.620250 0.481853 O\n0.377428 0.611911 0.988967 O\n0.868251 0.118762 0.485082 O\n0.876336 0.114154 0.988422 O\n0.867627 0.621817 0.485260 O\n0.876975 0.614708 0.986627 O\n0.383289 0.377696 0.013672 O\n0.384650 0.382992 0.503122 O\n0.385497 0.877760 0.014879 O\n0.384634 0.882645 0.510153 O\n0.887477 0.384558 0.013610 O\n0.883573 0.386468 0.507680 O\n0.885281 0.881585 0.015927 O\n0.887160 0.883380 0.509344 O\n0.088008 0.106427 0.142500 O\n0.085506 0.090348 0.640257 O\n0.088110 0.605803 0.143503 O\n0.079438 0.600383 0.639317 O\n0.587830 0.104105 0.143964 O\n0.590807 0.091150 0.638631 O\n0.588725 0.603885 0.142650 O\n0.587102 0.599841 0.639872 O\n0.445702 0.398035 0.356578 O\n0.454707 0.400733 0.862712 O\n0.445350 0.897099 0.357194 O\n0.447986 0.898999 0.858431 O\n0.942506 0.397053 0.357573 O\n0.950676 0.396156 0.858893 O\n0.943971 0.895634 0.357795 O\n0.946563 0.898295 0.857940 O\n0.335935 0.288745 0.141174 O\n0.330656 0.291874 0.642303 O\n0.335622 0.788953 0.141089 O\n0.335320 0.790970 0.636471 O\n0.837956 0.289869 0.142333 O\n0.831218 0.289719 0.644968 O\n0.838013 0.788824 0.141656 O\n0.836645 0.790351 0.641624 O\n0.195059 0.209215 0.355439 O\n0.187658 0.208843 0.859208 O\n0.195528 0.711304 0.357538 O\n0.197428 0.718263 0.862772 O\n0.695868 0.211373 0.356193 O\n0.695066 0.206405 0.858011 O\n0.693490 0.710735 0.357094 O\n0.703240 0.721390 0.864524 O\n0.425026 0.067275 0.249614 O\n0.425406 0.063789 0.741675 O\n0.425298 0.568131 0.249600 O\n0.433812 0.574422 0.758527 O\n0.924960 0.066637 0.249281 O\n0.921308 0.068407 0.749673 O\n0.926478 0.567993 0.250291 O\n0.920854 0.570974 0.750959 O\n0.174831 0.432945 0.249295 O\n0.180625 0.441260 0.759439 O\n0.175278 0.931887 0.249069 O\n0.174207 0.929928 0.750767 O\n0.675177 0.432244 0.249288 O\n0.681891 0.440095 0.759858 O\n0.675704 0.931704 0.250057 O\n0.674760 0.928618 0.750249 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.253763943438467,
"density_atomic": 0.07973874089423094,
"volume": 1805.8975898679926,
"volume_molar": 7.552339919673473,
"formula_full": "Sr4 Ca28 Fe4 Co28 O80",
"formula_reduced": "SrCa7FeCo7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1006.38119897,
"energy_per_atom": -6.988758326180555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -896.5331989700001,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 113.9802991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.685000Z",
"spacegroup": 1
},
{
"id": "mp-667363",
"created_at": "2022-09-04T14:42:42.614742Z",
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"elements": [
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"updated_at": "2021-11-28T01:35:59.592000Z",
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{
"id": "mp-685555",
"created_at": "2022-09-04T14:39:35.333522Z",
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"elements": [
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"As",
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],
"chemical_system": "As-Hg-S",
"density": 5.184597053692803,
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"updated_at": "2021-11-28T01:34:44.348000Z",
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},
{
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"updated_at": "2021-11-28T01:35:26.573000Z",
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{
"id": "mp-1099694",
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],
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{
"id": "mp-1076428",
"created_at": "2022-09-04T14:48:08.860668Z",
"structure_string": "Sr20 Ca12 Fe16 Co16 O80\n1.0\n-0.008749 -0.008061 10.797821\n11.247176 0.006548 -0.008561\n-5.610154 15.828867 -5.405059\nSr Ca Fe Co O\n20 12 16 16 80\ndirect\n0.305926 0.061148 0.609036 Sr\n0.310001 0.562025 0.609272 Sr\n0.808011 0.068428 0.610018 Sr\n0.808856 0.562537 0.610144 Sr\n0.199117 0.434423 0.386328 Sr\n0.198149 0.440028 0.894118 Sr\n0.697426 0.435941 0.388297 Sr\n0.694784 0.937817 0.386485 Sr\n0.700747 0.935796 0.894082 Sr\n0.055843 0.295992 0.610686 Sr\n0.058344 0.797321 0.610353 Sr\n0.559612 0.298998 0.610631 Sr\n0.558193 0.792839 0.610255 Sr\n0.448754 0.203636 0.387101 Sr\n0.451247 0.208021 0.893154 Sr\n0.445788 0.699790 0.386061 Sr\n0.446772 0.706686 0.894078 Sr\n0.942269 0.202597 0.386766 Sr\n0.951147 0.205459 0.893648 Sr\n0.946076 0.702959 0.385962 Sr\n0.303650 0.066721 0.105712 Ca\n0.299128 0.570787 0.105754 Ca\n0.805239 0.065328 0.106058 Ca\n0.802460 0.569026 0.105309 Ca\n0.194330 0.927893 0.389526 Ca\n0.198696 0.933190 0.896198 Ca\n0.699241 0.433557 0.895800 Ca\n0.057380 0.286242 0.107330 Ca\n0.051794 0.788217 0.106243 Ca\n0.553341 0.288360 0.106195 Ca\n0.548611 0.790399 0.106530 Ca\n0.949686 0.710732 0.896658 Ca\n0.104301 0.085564 0.247318 Fe\n0.111372 0.090819 0.754633 Fe\n0.102072 0.588679 0.242199 Fe\n0.106640 0.596137 0.753098 Fe\n0.601267 0.085983 0.241537 Fe\n0.608692 0.093705 0.750645 Fe\n0.603457 0.587934 0.243803 Fe\n0.612604 0.591404 0.755767 Fe\n0.353318 0.405862 0.242052 Fe\n0.360250 0.409522 0.751329 Fe\n0.350691 0.907652 0.247411 Fe\n0.358106 0.909892 0.755080 Fe\n0.853944 0.407572 0.244316 Fe\n0.858002 0.415437 0.758073 Fe\n0.853757 0.905646 0.242648 Fe\n0.861838 0.907215 0.751775 Fe\n0.011464 0.000864 0.006076 Co\n0.002365 0.998477 0.496300 Co\n0.006874 0.502141 0.004045 Co\n0.005021 0.499489 0.498702 Co\n0.508320 0.001757 0.005757 Co\n0.505202 0.999447 0.498614 Co\n0.509492 0.505005 0.007560 Co\n0.505338 0.498915 0.498372 Co\n0.260951 0.251397 0.005650 Co\n0.253393 0.248578 0.496475 Co\n0.256954 0.754375 0.006341 Co\n0.254516 0.748052 0.499031 Co\n0.760692 0.257089 0.009562 Co\n0.753401 0.251733 0.498916 Co\n0.756775 0.750951 0.002949 Co\n0.753893 0.749645 0.499471 Co\n0.118171 0.110069 0.488554 O\n0.130160 0.115584 0.991714 O\n0.131041 0.627322 0.491861 O\n0.122470 0.630623 0.991211 O\n0.623091 0.125457 0.490522 O\n0.637048 0.134207 0.996613 O\n0.622674 0.620163 0.491036 O\n0.623452 0.616324 0.993337 O\n0.137422 0.383515 0.018594 O\n0.134898 0.369544 0.504472 O\n0.132186 0.883490 0.013655 O\n0.130869 0.876091 0.504189 O\n0.641238 0.384820 0.019178 O\n0.633450 0.377217 0.506980 O\n0.637293 0.883806 0.016415 O\n0.627235 0.881044 0.505516 O\n0.367907 0.113643 0.488815 O\n0.379251 0.117601 0.993381 O\n0.374917 0.617484 0.489780 O\n0.374009 0.623747 0.995582 O\n0.871599 0.122526 0.490812 O\n0.886004 0.115232 0.995858 O\n0.876525 0.622488 0.490820 O\n0.873238 0.613268 0.989410 O\n0.392934 0.390737 0.015583 O\n0.385737 0.379362 0.506571 O\n0.384103 0.883900 0.019040 O\n0.373377 0.870715 0.503710 O\n0.881596 0.376224 0.014555 O\n0.882132 0.377399 0.507097 O\n0.890008 0.883483 0.016583 O\n0.885013 0.886793 0.504483 O\n0.095185 0.103720 0.142580 O\n0.085929 0.093683 0.644801 O\n0.086684 0.604686 0.137197 O\n0.081397 0.594448 0.642570 O\n0.591508 0.104279 0.137992 O\n0.578721 0.092865 0.639010 O\n0.592232 0.608158 0.140642 O\n0.588481 0.594945 0.646851 O\n0.435937 0.404641 0.351559 O\n0.449388 0.406166 0.860051 O\n0.437572 0.909155 0.358269 O\n0.447493 0.907768 0.864017 O\n0.939105 0.408340 0.354463 O\n0.944427 0.405378 0.865633 O\n0.941675 0.906500 0.353267 O\n0.948297 0.895752 0.860096 O\n0.342513 0.282784 0.139449 O\n0.330620 0.296424 0.640241 O\n0.338037 0.786102 0.144390 O\n0.331931 0.798483 0.644592 O\n0.845126 0.283398 0.141096 O\n0.835625 0.304081 0.649350 O\n0.840819 0.784031 0.138894 O\n0.832819 0.798294 0.641030 O\n0.188276 0.199562 0.357403 O\n0.194908 0.209502 0.861611 O\n0.185234 0.704151 0.351440 O\n0.193966 0.715389 0.858839 O\n0.685049 0.197221 0.350010 O\n0.691792 0.213864 0.857481 O\n0.686668 0.698518 0.354017 O\n0.700112 0.707749 0.863458 O\n0.420513 0.059913 0.239262 O\n0.431693 0.063683 0.752163 O\n0.421120 0.561446 0.237784 O\n0.432595 0.566392 0.752025 O\n0.921420 0.062312 0.239335 O\n0.932256 0.064517 0.752392 O\n0.921596 0.562231 0.238597 O\n0.930688 0.573866 0.760617 O\n0.171833 0.429910 0.238814 O\n0.182980 0.440803 0.753049 O\n0.169555 0.926178 0.246885 O\n0.181820 0.935067 0.760133 O\n0.672445 0.428337 0.239551 O\n0.679861 0.434188 0.760119 O\n0.672393 0.927868 0.238936 O\n0.685075 0.939539 0.752824 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.621400841799303,
"density_atomic": 0.07491252395450353,
"volume": 1922.2420017172994,
"volume_molar": 8.038897159115097,
"formula_full": "Sr20 Ca12 Fe16 Co16 O80",
"formula_reduced": "Sr5Ca3Fe4(CoO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1025.98852889,
"energy_per_atom": -7.1249203395138885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.72452889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 129.9412232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.926000Z",
"spacegroup": 1
},
{
"id": "mp-1076444",
"created_at": "2022-09-04T14:40:33.952208Z",
"structure_string": "Sr16 Ca16 Mn8 Fe24 O80\n1.0\n0.018247 -0.008336 11.060610\n11.326380 -0.000759 0.018752\n-5.673370 15.511794 -5.551312\nSr Ca Mn Fe O\n16 16 8 24 80\ndirect\n0.307394 0.559993 0.610041 Sr\n0.806418 0.060307 0.608754 Sr\n0.809272 0.559657 0.609963 Sr\n0.193227 0.432766 0.385636 Sr\n0.199618 0.441501 0.893433 Sr\n0.693495 0.433310 0.385558 Sr\n0.695709 0.934419 0.386174 Sr\n0.701331 0.937904 0.894867 Sr\n0.059243 0.297847 0.609291 Sr\n0.058271 0.800554 0.609124 Sr\n0.559024 0.300168 0.610663 Sr\n0.556837 0.796099 0.607874 Sr\n0.442942 0.198805 0.385092 Sr\n0.449067 0.201908 0.890937 Sr\n0.944746 0.201589 0.385939 Sr\n0.948365 0.203131 0.892513 Sr\n0.302713 0.066281 0.107647 Ca\n0.304228 0.060101 0.603534 Ca\n0.300607 0.568646 0.106991 Ca\n0.801867 0.068714 0.106996 Ca\n0.802439 0.567604 0.107713 Ca\n0.197932 0.930981 0.391065 Ca\n0.203191 0.938797 0.898880 Ca\n0.702840 0.439271 0.897472 Ca\n0.053077 0.287858 0.107428 Ca\n0.053826 0.789554 0.107109 Ca\n0.550093 0.288515 0.105585 Ca\n0.552828 0.789596 0.104292 Ca\n0.443030 0.709811 0.392008 Ca\n0.450472 0.708353 0.897182 Ca\n0.944799 0.710056 0.390817 Ca\n0.951872 0.708850 0.898605 Ca\n0.118175 0.094423 0.753443 Mn\n0.114348 0.603878 0.753800 Mn\n0.613054 0.598585 0.755358 Mn\n0.366638 0.405237 0.753510 Mn\n0.352463 0.896660 0.246766 Mn\n0.359851 0.898427 0.752098 Mn\n0.862009 0.410303 0.756002 Mn\n0.865246 0.900911 0.752010 Mn\n0.007961 0.001306 0.004608 Fe\n0.004724 0.998865 0.497892 Fe\n0.006580 0.502646 0.005096 Fe\n0.001352 0.499871 0.496817 Fe\n0.506870 0.001584 0.004125 Fe\n0.502071 0.000510 0.498377 Fe\n0.507060 0.502305 0.004150 Fe\n0.500905 0.498064 0.496229 Fe\n0.256903 0.252758 0.005016 Fe\n0.252744 0.247644 0.498228 Fe\n0.255844 0.753212 0.002801 Fe\n0.251750 0.748619 0.496976 Fe\n0.758541 0.255897 0.007463 Fe\n0.752567 0.249703 0.498334 Fe\n0.757704 0.750647 0.003785 Fe\n0.751147 0.746764 0.495283 Fe\n0.103648 0.080065 0.245811 Fe\n0.102939 0.594108 0.246881 Fe\n0.604428 0.084084 0.243532 Fe\n0.606900 0.091370 0.750123 Fe\n0.601145 0.590022 0.245406 Fe\n0.351725 0.413134 0.245589 Fe\n0.852160 0.412931 0.245921 Fe\n0.856115 0.902310 0.244024 Fe\n0.125209 0.116165 0.487951 O\n0.128703 0.121296 0.994303 O\n0.118087 0.622262 0.484671 O\n0.123321 0.625405 0.991860 O\n0.623105 0.121750 0.489847 O\n0.627537 0.125825 0.994525 O\n0.618760 0.621652 0.486494 O\n0.625599 0.621992 0.990798 O\n0.138904 0.383839 0.020619 O\n0.130362 0.376045 0.504975 O\n0.136597 0.881310 0.013932 O\n0.133017 0.877316 0.502326 O\n0.639247 0.384382 0.018031 O\n0.630013 0.376787 0.503727 O\n0.637012 0.879725 0.016869 O\n0.626929 0.873420 0.501027 O\n0.370303 0.115833 0.490732 O\n0.374511 0.117684 0.992974 O\n0.373118 0.620834 0.486888 O\n0.378959 0.624360 0.994482 O\n0.874802 0.118970 0.491438 O\n0.877691 0.122107 0.995389 O\n0.872610 0.619930 0.487191 O\n0.875191 0.618294 0.990505 O\n0.388399 0.387740 0.019379 O\n0.379481 0.378126 0.504151 O\n0.387654 0.885608 0.016004 O\n0.381199 0.882743 0.508563 O\n0.886777 0.387944 0.018560 O\n0.879783 0.378438 0.503724 O\n0.889630 0.884098 0.017715 O\n0.881711 0.876382 0.502323 O\n0.095439 0.103500 0.142266 O\n0.084625 0.080309 0.634889 O\n0.089158 0.609061 0.140578 O\n0.070969 0.586369 0.634654 O\n0.592467 0.107312 0.139934 O\n0.586311 0.094133 0.638705 O\n0.588281 0.610367 0.140802 O\n0.573614 0.582670 0.636660 O\n0.435625 0.403255 0.355403 O\n0.445912 0.411215 0.869337 O\n0.434449 0.909954 0.362384 O\n0.447525 0.907430 0.867801 O\n0.936097 0.403638 0.355614 O\n0.945321 0.410451 0.869091 O\n0.941702 0.898512 0.355795 O\n0.945458 0.906434 0.867991 O\n0.343588 0.285015 0.142698 O\n0.326517 0.294887 0.635708 O\n0.325836 0.787313 0.135331 O\n0.318449 0.795166 0.634507 O\n0.844033 0.286610 0.142112 O\n0.826098 0.307085 0.637796 O\n0.841315 0.779455 0.138304 O\n0.822268 0.799552 0.633593 O\n0.187563 0.199058 0.356033 O\n0.194000 0.209315 0.869201 O\n0.198403 0.709426 0.356755 O\n0.201662 0.712995 0.868678 O\n0.688319 0.197605 0.355915 O\n0.690383 0.215496 0.860493 O\n0.695361 0.700865 0.356175 O\n0.700750 0.707380 0.868538 O\n0.431308 0.047839 0.239594 O\n0.431666 0.058992 0.743207 O\n0.424597 0.572019 0.247644 O\n0.440597 0.576193 0.759857 O\n0.924792 0.056086 0.238810 O\n0.941741 0.057207 0.751114 O\n0.927095 0.570441 0.248296 O\n0.941311 0.574584 0.761348 O\n0.173555 0.434474 0.239641 O\n0.192422 0.443841 0.751954 O\n0.171221 0.922546 0.247753 O\n0.190633 0.930875 0.760924 O\n0.672529 0.431190 0.238089 O\n0.688541 0.438413 0.760111 O\n0.678571 0.927499 0.238687 O\n0.683361 0.937913 0.752622 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.361773022270889,
"density_atomic": 0.07412403081331341,
"volume": 1942.6898189424444,
"volume_molar": 8.124410793534942,
"formula_full": "Sr16 Ca16 Mn8 Fe24 O80",
"formula_reduced": "Sr2Ca2MnFe3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1078.94278885,
"energy_per_atom": -7.492658255902778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -956.49478885,
"band_gap": 0.0,
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"total_magnetization": 151.7143713,
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"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 1
},
{
"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
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"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
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"energy_uncorrected": -1054.9231317,
"band_gap": 4.809,
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"is_magnetic": false,
"total_magnetization": 0.0176265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"id": "mp-1076473",
"created_at": "2022-09-04T14:40:37.468196Z",
"structure_string": "Ba4 Sr28 Mn4 Fe28 O80\n1.0\n-0.003408 0.016031 11.267288\n11.524766 -0.005972 -0.003581\n-5.768710 15.907649 -5.609495\nBa Sr Mn Fe O\n4 28 4 28 80\ndirect\n0.308469 0.062646 0.114201 Ba\n0.308218 0.561780 0.113533 Ba\n0.807401 0.063064 0.114160 Ba\n0.056434 0.800998 0.113230 Ba\n0.305928 0.061695 0.608987 Sr\n0.306508 0.559767 0.608219 Sr\n0.806306 0.063725 0.608703 Sr\n0.805777 0.561688 0.108831 Sr\n0.806924 0.561989 0.608223 Sr\n0.197896 0.436953 0.391790 Sr\n0.197309 0.436831 0.889481 Sr\n0.197817 0.937467 0.392937 Sr\n0.197800 0.937600 0.890881 Sr\n0.697164 0.436576 0.391191 Sr\n0.697354 0.437400 0.889429 Sr\n0.697425 0.936982 0.391396 Sr\n0.697996 0.938536 0.891532 Sr\n0.054976 0.297544 0.108114 Sr\n0.056626 0.297270 0.609620 Sr\n0.055414 0.795751 0.607859 Sr\n0.555900 0.296903 0.108215 Sr\n0.557775 0.298142 0.609717 Sr\n0.557335 0.794438 0.108436 Sr\n0.556406 0.796191 0.607633 Sr\n0.448033 0.206385 0.393958 Sr\n0.447417 0.202647 0.890094 Sr\n0.448563 0.705473 0.393442 Sr\n0.448482 0.700750 0.890591 Sr\n0.948813 0.206448 0.393411 Sr\n0.946801 0.204570 0.889882 Sr\n0.947789 0.704659 0.391898 Sr\n0.947791 0.702622 0.890285 Sr\n0.110310 0.594740 0.749249 Mn\n0.609001 0.597793 0.749185 Mn\n0.360854 0.404640 0.749499 Mn\n0.359875 0.902757 0.749372 Mn\n0.000784 0.997990 0.993897 Fe\n0.003850 0.000100 0.499863 Fe\n0.000838 0.496850 0.995593 Fe\n0.004489 0.500351 0.501101 Fe\n0.501103 0.998140 0.995757 Fe\n0.504287 0.000337 0.499918 Fe\n0.502743 0.497707 0.996050 Fe\n0.504502 0.500311 0.501327 Fe\n0.252603 0.248773 0.996815 Fe\n0.254729 0.251019 0.501651 Fe\n0.252001 0.746869 0.994446 Fe\n0.253870 0.750287 0.500505 Fe\n0.753349 0.250980 0.998628 Fe\n0.754741 0.250260 0.500456 Fe\n0.749860 0.745790 0.994637 Fe\n0.754442 0.749820 0.499587 Fe\n0.110898 0.095088 0.253867 Fe\n0.107689 0.087277 0.749478 Fe\n0.105746 0.589195 0.251030 Fe\n0.610517 0.092191 0.252332 Fe\n0.608553 0.090237 0.749684 Fe\n0.611513 0.591417 0.252145 Fe\n0.358683 0.409493 0.252247 Fe\n0.363153 0.910527 0.254013 Fe\n0.857471 0.411105 0.250555 Fe\n0.858275 0.410866 0.749435 Fe\n0.857253 0.906823 0.252258 Fe\n0.857065 0.909420 0.749190 Fe\n0.124503 0.121475 0.491672 O\n0.121847 0.122102 0.988989 O\n0.124703 0.622283 0.492088 O\n0.122194 0.619804 0.988447 O\n0.625168 0.122067 0.492078 O\n0.622510 0.123366 0.989817 O\n0.624958 0.622631 0.492555 O\n0.624779 0.621547 0.992296 O\n0.128498 0.373121 0.003849 O\n0.132364 0.377699 0.507525 O\n0.128933 0.875667 0.001682 O\n0.132775 0.878323 0.508374 O\n0.632659 0.378065 0.007198 O\n0.633487 0.377266 0.508162 O\n0.627833 0.874409 0.004163 O\n0.633841 0.878124 0.509254 O\n0.375052 0.119575 0.492535 O\n0.373795 0.119933 0.989773 O\n0.374603 0.620601 0.492373 O\n0.375679 0.620018 0.991084 O\n0.874829 0.119250 0.491930 O\n0.874129 0.120012 0.989148 O\n0.874456 0.619692 0.491511 O\n0.871230 0.615720 0.989471 O\n0.383360 0.376252 0.004773 O\n0.382893 0.380729 0.508100 O\n0.382231 0.876280 0.003791 O\n0.383380 0.881174 0.508814 O\n0.881596 0.379180 0.006381 O\n0.882692 0.380124 0.508184 O\n0.877728 0.877106 0.001004 O\n0.883516 0.880951 0.509321 O\n0.076328 0.096357 0.142446 O\n0.082192 0.095704 0.641088 O\n0.073856 0.586878 0.139753 O\n0.075542 0.586634 0.635448 O\n0.576268 0.097747 0.142033 O\n0.581550 0.096507 0.640696 O\n0.583139 0.596243 0.142672 O\n0.574736 0.587468 0.635263 O\n0.440479 0.401847 0.360381 O\n0.441251 0.412981 0.864133 O\n0.443695 0.901418 0.362053 O\n0.438478 0.913094 0.862586 O\n0.940754 0.403548 0.358868 O\n0.941117 0.404292 0.858994 O\n0.940217 0.901616 0.361088 O\n0.939841 0.904155 0.858421 O\n0.331300 0.305091 0.139747 O\n0.325708 0.297898 0.635010 O\n0.333536 0.805666 0.141554 O\n0.325126 0.799333 0.636335 O\n0.830967 0.303298 0.139024 O\n0.832273 0.294733 0.640026 O\n0.825028 0.795745 0.141117 O\n0.830937 0.793978 0.640509 O\n0.193027 0.210356 0.361529 O\n0.190786 0.203948 0.858034 O\n0.190867 0.705636 0.359324 O\n0.190354 0.700188 0.862959 O\n0.694708 0.207302 0.360703 O\n0.690119 0.205681 0.858778 O\n0.694267 0.707269 0.361129 O\n0.687716 0.700554 0.863413 O\n0.447538 0.060139 0.260139 O\n0.440699 0.054635 0.749379 O\n0.446799 0.558842 0.259289 O\n0.439523 0.562416 0.749192 O\n0.946558 0.055244 0.258634 O\n0.936175 0.058868 0.749338 O\n0.935519 0.561675 0.251787 O\n0.934074 0.561485 0.749288 O\n0.187191 0.440666 0.250720 O\n0.190282 0.442677 0.749608 O\n0.198105 0.951682 0.258310 O\n0.183382 0.936174 0.749396 O\n0.687048 0.439950 0.250355 O\n0.691188 0.442151 0.749604 O\n0.687452 0.941569 0.250231 O\n0.686189 0.939472 0.749623 O\n",
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"elements": [
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"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.874836226602177,
"density_atomic": 0.0696897191965022,
"volume": 2066.3019116774904,
"volume_molar": 8.641361781096483,
"formula_full": "Ba4 Sr28 Mn4 Fe28 O80",
"formula_reduced": "BaSr7MnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1065.68949318,
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"updated_at": "2021-11-28T01:35:03.813000Z",
"spacegroup": 1
}
]
}