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"structure_string": "Ba50 O50\n1.0\n13.237707 0.308153 -0.495902\n0.325667 14.539695 0.351135\n-0.500078 0.337830 13.621867\nBa O\n50 50\ndirect\n0.511925 0.599785 0.599284 Ba\n0.985675 0.738708 0.378713 Ba\n0.055214 0.989197 0.136679 Ba\n0.102394 0.044973 0.868207 Ba\n0.303545 0.080694 0.084784 Ba\n0.847753 0.966779 0.400884 Ba\n0.828825 0.637796 0.671600 Ba\n0.716421 0.802021 0.168431 Ba\n0.033487 0.523699 0.847499 Ba\n0.057884 0.053837 0.572339 Ba\n0.262435 0.524478 0.068870 Ba\n0.464422 0.915736 0.528701 Ba\n0.224876 0.807115 0.525907 Ba\n0.859514 0.266989 0.275196 Ba\n0.659339 0.414067 0.458177 Ba\n0.431071 0.269557 0.286620 Ba\n0.144957 0.305401 0.063401 Ba\n0.463027 0.707765 0.347983 Ba\n0.150796 0.279987 0.319645 Ba\n0.657690 0.161904 0.435883 Ba\n0.708838 0.432702 0.774551 Ba\n0.676255 0.088964 0.103840 Ba\n0.512255 0.987253 0.292364 Ba\n0.176405 0.562646 0.604909 Ba\n0.889864 0.442444 0.067787 Ba\n0.310907 0.943115 0.752653 Ba\n0.802335 0.905733 0.889293 Ba\n0.217791 0.762442 0.251813 Ba\n0.864245 0.233228 0.625241 Ba\n0.517320 0.982312 0.917255 Ba\n0.402953 0.816795 0.080533 Ba\n0.001953 0.761269 0.028763 Ba\n0.225445 0.019373 0.351058 Ba\n0.419864 0.486424 0.836850 Ba\n0.706713 0.626007 0.941324 Ba\n0.596345 0.203031 0.760636 Ba\n0.713976 0.953840 0.627137 Ba\n0.002560 0.822092 0.678186 Ba\n0.310396 0.156655 0.539709 Ba\n0.230915 0.726271 0.838061 Ba\n0.960712 0.456971 0.479302 Ba\n0.306845 0.498159 0.356267 Ba\n0.895361 0.207391 0.932600 Ba\n0.563773 0.526264 0.197304 Ba\n0.619979 0.324148 0.037830 Ba\n0.514140 0.769216 0.763363 Ba\n0.370568 0.227334 0.886144 Ba\n0.128314 0.305004 0.774822 Ba\n0.714900 0.691476 0.431424 Ba\n0.427444 0.357649 0.591710 Ba\n0.806672 0.771164 0.005944 O\n0.337510 0.851987 0.382742 O\n0.632466 0.986021 0.450182 O\n0.558762 0.760353 0.527252 O\n0.992378 0.357953 0.942022 O\n0.367538 0.230668 0.704448 O\n0.822393 0.824460 0.730290 O\n0.360476 0.652229 0.175429 O\n0.585788 0.135935 0.243264 O\n0.356948 0.505444 0.659500 O\n0.840010 0.551705 0.844448 O\n0.610067 0.271762 0.569439 O\n0.244442 0.925351 0.136753 O\n0.256389 0.983255 0.566920 O\n0.263486 0.405839 0.922287 O\n0.792371 0.243741 0.085602 O\n0.546917 0.353167 0.844961 O\n0.560623 0.150088 0.962150 O\n0.558740 0.955232 0.729970 O\n0.009909 0.883844 0.490040 O\n0.342006 0.041922 0.906167 O\n0.947894 0.996044 0.969138 O\n0.776187 0.252292 0.786973 O\n0.409334 0.812497 0.902657 O\n0.336289 0.768847 0.681607 O\n0.150993 0.139511 0.199701 O\n0.837940 0.331418 0.446348 O\n0.485070 0.543046 0.416782 O\n0.569857 0.599280 0.803986 O\n0.280118 0.389678 0.200342 O\n0.052050 0.433909 0.652793 O\n0.696839 0.526575 0.605644 O\n0.183378 0.178174 0.957751 O\n0.138329 0.881098 0.798807 O\n0.692737 0.484581 0.059215 O\n0.586660 0.366867 0.281673 O\n0.388534 0.097424 0.375719 O\n0.184378 0.649903 0.416526 O\n0.036162 0.159312 0.725178 O\n0.565020 0.924822 0.112736 O\n0.830153 0.080612 0.542629 O\n0.317765 0.329553 0.434708 O\n0.894049 0.620864 0.487670 O\n0.106960 0.620627 0.993081 O\n0.803097 0.817385 0.339611 O\n0.128965 0.153779 0.449610 O\n0.035856 0.817436 0.200525 O\n0.085157 0.664744 0.722461 O\n0.627861 0.677364 0.256070 O\n0.984329 0.370567 0.226864 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 4.867820644774997,
"density_atomic": 0.03823829572389298,
"volume": 2615.1793145298466,
"volume_molar": 15.748977944739048,
"formula_full": "Ba50 O50",
"formula_reduced": "BaO",
"formula_anonymous": "AB",
"energy": -605.11338228,
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"is_stable": null,
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"energy_uncorrected": -570.76338228,
"band_gap": 1.3299000000000003,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.391000Z",
"spacegroup": 1
},
{
"id": "mp-1220926",
"created_at": "2022-09-04T14:42:26.540453Z",
"structure_string": "Rb12 Na12 Sc8 Mo24 O96\n1.0\n11.001908 0.000000 0.000000\n0.000000 12.709525 -0.004895\n0.000000 -0.007251 18.987957\nRb Na Sc Mo O\n12 12 8 24 96\ndirect\n0.775920 0.341965 0.037405 Rb\n0.714943 0.659365 0.034780 Rb\n0.275920 0.658035 0.462595 Rb\n0.214943 0.340635 0.465220 Rb\n0.224080 0.658035 0.962595 Rb\n0.285057 0.340635 0.965220 Rb\n0.724080 0.341965 0.537405 Rb\n0.785057 0.659365 0.534780 Rb\n0.743855 0.000119 0.066670 Rb\n0.243855 0.999881 0.433330 Rb\n0.256145 0.999881 0.933330 Rb\n0.756145 0.000119 0.566670 Rb\n0.499554 0.328984 0.750031 Na\n0.999554 0.671016 0.749969 Na\n0.500446 0.671016 0.249969 Na\n0.000446 0.328984 0.250031 Na\n0.498427 0.992340 0.247321 Na\n0.998427 0.007660 0.252679 Na\n0.501573 0.007660 0.752679 Na\n0.001573 0.992340 0.747321 Na\n0.571046 0.837559 0.900323 Na\n0.071046 0.162441 0.599677 Na\n0.428954 0.162441 0.099677 Na\n0.928954 0.837559 0.400323 Na\n0.250056 0.498979 0.784252 Sc\n0.750056 0.501021 0.715748 Sc\n0.749944 0.501021 0.215748 Sc\n0.249944 0.498979 0.284252 Sc\n0.925235 0.161735 0.899183 Sc\n0.425235 0.838265 0.600817 Sc\n0.074765 0.838265 0.100817 Sc\n0.574765 0.161735 0.399183 Sc\n0.585217 0.143183 0.910804 Mo\n0.923306 0.861929 0.915459 Mo\n0.085217 0.856817 0.589196 Mo\n0.423306 0.138071 0.584541 Mo\n0.414783 0.856817 0.089196 Mo\n0.076694 0.138071 0.084541 Mo\n0.914783 0.143183 0.410804 Mo\n0.576694 0.861929 0.415459 Mo\n0.212730 0.198198 0.790165 Mo\n0.282595 0.801480 0.785275 Mo\n0.712730 0.801802 0.709835 Mo\n0.782595 0.198520 0.714725 Mo\n0.787270 0.801802 0.209835 Mo\n0.717405 0.198520 0.214725 Mo\n0.287270 0.198198 0.290165 Mo\n0.217405 0.801480 0.285275 Mo\n0.453324 0.533346 0.620967 Mo\n0.046441 0.472122 0.621453 Mo\n0.953324 0.466654 0.879033 Mo\n0.546441 0.527878 0.878547 Mo\n0.546676 0.466654 0.379033 Mo\n0.953559 0.527878 0.378547 Mo\n0.046676 0.533346 0.120967 Mo\n0.453559 0.472122 0.121453 Mo\n0.400306 0.451691 0.553282 O\n0.101085 0.553098 0.553162 O\n0.900306 0.548309 0.946718 O\n0.601085 0.446902 0.946838 O\n0.599694 0.548309 0.446718 O\n0.898915 0.446902 0.446838 O\n0.099694 0.451691 0.053282 O\n0.398915 0.553098 0.053162 O\n0.483715 0.165875 0.982159 O\n0.021956 0.837330 0.991422 O\n0.983715 0.834125 0.517841 O\n0.521956 0.162670 0.508578 O\n0.516285 0.834125 0.017841 O\n0.978044 0.162670 0.008578 O\n0.016285 0.165875 0.482159 O\n0.478044 0.837330 0.491422 O\n0.748420 0.151348 0.938902 O\n0.772291 0.850282 0.945725 O\n0.248420 0.848652 0.561098 O\n0.272291 0.149718 0.554275 O\n0.251580 0.848652 0.061098 O\n0.227709 0.149718 0.054275 O\n0.751580 0.151348 0.438902 O\n0.727709 0.850282 0.445725 O\n0.616429 0.513819 0.632284 O\n0.880322 0.486790 0.633531 O\n0.116429 0.486181 0.867716 O\n0.380322 0.513210 0.866469 O\n0.383571 0.486181 0.367716 O\n0.119678 0.513210 0.366469 O\n0.883571 0.513819 0.132284 O\n0.619678 0.486790 0.133531 O\n0.419244 0.668037 0.597683 O\n0.082566 0.342901 0.597204 O\n0.919244 0.331963 0.902317 O\n0.582566 0.657099 0.902796 O\n0.580756 0.331963 0.402317 O\n0.917434 0.657099 0.402796 O\n0.080756 0.668037 0.097683 O\n0.417434 0.342901 0.097204 O\n0.551206 0.015753 0.877698 O\n0.948461 0.997426 0.884187 O\n0.051206 0.984247 0.622302 O\n0.448461 0.002574 0.615813 O\n0.448794 0.984247 0.122302 O\n0.051539 0.002574 0.115813 O\n0.948794 0.015753 0.377698 O\n0.551539 0.997426 0.384187 O\n0.383411 0.497827 0.704070 O\n0.117656 0.504230 0.706113 O\n0.883411 0.502173 0.795930 O\n0.617656 0.495770 0.793887 O\n0.616589 0.502173 0.295930 O\n0.882344 0.495770 0.293887 O\n0.116589 0.497827 0.204070 O\n0.382344 0.504230 0.206113 O\n0.117016 0.180285 0.868480 O\n0.366784 0.817646 0.863786 O\n0.617016 0.819715 0.631520 O\n0.866784 0.182354 0.636214 O\n0.882984 0.819715 0.131520 O\n0.633216 0.182354 0.136214 O\n0.382984 0.180285 0.368480 O\n0.133216 0.817646 0.363786 O\n0.334133 0.107603 0.795684 O\n0.161877 0.891859 0.793747 O\n0.834133 0.892397 0.704316 O\n0.661877 0.108141 0.706253 O\n0.665867 0.892397 0.204316 O\n0.838123 0.108141 0.206253 O\n0.165867 0.107603 0.295684 O\n0.338123 0.891859 0.293747 O\n0.125573 0.165337 0.716295 O\n0.374996 0.833918 0.707984 O\n0.625573 0.834663 0.783705 O\n0.874996 0.166082 0.792016 O\n0.874427 0.834663 0.283705 O\n0.625004 0.166082 0.292016 O\n0.374427 0.165337 0.216295 O\n0.125004 0.833918 0.207984 O\n0.272650 0.334108 0.787298 O\n0.224559 0.666117 0.786527 O\n0.772650 0.665892 0.712702 O\n0.724559 0.333883 0.713473 O\n0.727350 0.665892 0.212702 O\n0.775441 0.333883 0.213473 O\n0.227350 0.334108 0.287298 O\n0.275441 0.666117 0.286527 O\n0.555105 0.237076 0.844616 O\n0.947500 0.768055 0.848598 O\n0.055105 0.762924 0.655384 O\n0.447500 0.231945 0.651402 O\n0.444895 0.762924 0.155384 O\n0.052500 0.231945 0.151402 O\n0.944895 0.237076 0.344616 O\n0.552500 0.768055 0.348598 O\n",
"nsites": 152,
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"elements": [
"Rb",
"Na",
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Rb-Sc",
"density": 3.439599655203093,
"density_atomic": 0.05724902353599573,
"volume": 2655.067119257133,
"volume_molar": 10.519202578561949,
"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
"formula_reduced": "Rb3Na3Sc2(MoO4)6",
"formula_anonymous": "A2B3C3D6E24",
"energy": -1175.8240155,
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"energy_uncorrected": -1033.0240155,
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"updated_at": "2021-11-28T01:35:44.113000Z",
"spacegroup": 14
}
]
}