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{
"id": "mp-1177079",
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"structure_string": "Li10 Ta24 O64\n1.0\n7.783482 0.000000 0.000000\n0.000000 8.982774 0.000000\n0.000000 0.000000 16.972881\nLi Ta O\n10 24 64\ndirect\n0.000000 0.467854 0.754939 Li\n0.500000 0.920933 0.840313 Li\n0.000000 0.682264 0.000000 Li\n0.500000 0.920933 0.159687 Li\n0.000000 0.467854 0.245061 Li\n0.500000 0.532146 0.254939 Li\n0.000000 0.079067 0.340313 Li\n0.500000 0.317736 0.500000 Li\n0.000000 0.079067 0.659687 Li\n0.500000 0.532146 0.745061 Li\n0.251381 0.189984 0.810026 Ta\n0.748619 0.189984 0.810026 Ta\n0.746494 0.607064 0.880437 Ta\n0.253506 0.607064 0.880437 Ta\n0.248017 0.315044 0.000000 Ta\n0.748057 0.949447 0.000000 Ta\n0.251943 0.949447 0.000000 Ta\n0.751983 0.315044 0.000000 Ta\n0.746494 0.607064 0.119563 Ta\n0.253506 0.607064 0.119563 Ta\n0.251381 0.189984 0.189974 Ta\n0.748619 0.189984 0.189974 Ta\n0.751381 0.810016 0.310026 Ta\n0.248619 0.810016 0.310026 Ta\n0.246494 0.392936 0.380437 Ta\n0.753506 0.392936 0.380437 Ta\n0.748017 0.684956 0.500000 Ta\n0.251983 0.684956 0.500000 Ta\n0.248057 0.050553 0.500000 Ta\n0.751943 0.050553 0.500000 Ta\n0.246494 0.392936 0.619563 Ta\n0.753506 0.392936 0.619563 Ta\n0.751381 0.810016 0.689974 Ta\n0.248619 0.810016 0.689974 Ta\n0.750000 0.000000 0.750000 O\n0.250000 0.000000 0.750000 O\n0.788980 0.652877 0.769432 O\n0.211020 0.652877 0.769432 O\n0.000000 0.207233 0.790101 O\n0.500000 0.157044 0.823206 O\n0.500000 0.586048 0.856708 O\n0.756735 0.382538 0.881804 O\n0.243265 0.382538 0.881804 O\n0.000000 0.614609 0.894276 O\n0.290279 0.813872 0.911358 O\n0.709721 0.813872 0.911358 O\n0.776782 0.124650 0.924208 O\n0.223218 0.124650 0.924208 O\n0.733186 0.551911 0.000000 O\n0.000000 0.329468 0.000000 O\n0.266814 0.551911 0.000000 O\n0.500000 0.984056 0.000000 O\n0.500000 0.303655 0.000000 O\n0.000000 0.901540 0.000000 O\n0.776782 0.124650 0.075792 O\n0.223218 0.124650 0.075792 O\n0.290279 0.813872 0.088642 O\n0.709721 0.813872 0.088642 O\n0.000000 0.614609 0.105724 O\n0.756735 0.382538 0.118196 O\n0.243265 0.382538 0.118196 O\n0.500000 0.586048 0.143292 O\n0.500000 0.157044 0.176794 O\n0.000000 0.207233 0.209899 O\n0.788980 0.652877 0.230568 O\n0.211020 0.652877 0.230568 O\n0.750000 0.000000 0.250000 O\n0.250000 0.000000 0.250000 O\n0.288980 0.347123 0.269432 O\n0.711020 0.347123 0.269432 O\n0.500000 0.792767 0.290101 O\n0.000000 0.842956 0.323206 O\n0.000000 0.413952 0.356708 O\n0.256735 0.617462 0.381804 O\n0.743265 0.617462 0.381804 O\n0.500000 0.385391 0.394276 O\n0.790279 0.186128 0.411358 O\n0.209721 0.186128 0.411358 O\n0.276782 0.875350 0.424208 O\n0.723218 0.875350 0.424208 O\n0.000000 0.696345 0.500000 O\n0.000000 0.015944 0.500000 O\n0.233186 0.448089 0.500000 O\n0.500000 0.670532 0.500000 O\n0.500000 0.098460 0.500000 O\n0.766814 0.448089 0.500000 O\n0.276782 0.875350 0.575792 O\n0.723218 0.875350 0.575792 O\n0.790279 0.186128 0.588642 O\n0.209721 0.186128 0.588642 O\n0.500000 0.385391 0.605724 O\n0.256735 0.617462 0.618196 O\n0.743265 0.617462 0.618196 O\n0.000000 0.413952 0.643292 O\n0.000000 0.842956 0.676794 O\n0.500000 0.792767 0.709899 O\n0.288980 0.347123 0.730568 O\n0.711020 0.347123 0.730568 O\n",
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"elements": [
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],
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"density": 7.606733918326381,
"density_atomic": 0.08258213579175482,
"volume": 1186.6973293972924,
"volume_molar": 7.29230444606794,
"formula_full": "Li10 Ta24 O64",
"formula_reduced": "Li5Ta12O32",
"formula_anonymous": "A5B12C32",
"energy": -933.55006581,
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"updated_at": "2021-11-28T01:35:10.290000Z",
"spacegroup": 59
},
{
"id": "mp-1204113",
"created_at": "2022-09-04T14:47:05.656436Z",
"structure_string": "H96 C32 Se24 Br48 N8\n1.0\n12.987298 0.000000 -2.669208\n0.000000 17.446331 0.000000\n0.003467 0.000000 17.547837\nH C Se Br N\n96 32 24 48 8\ndirect\n0.417865 0.206230 0.551418 H\n0.582135 0.706230 0.948582 H\n0.582135 0.793770 0.448582 H\n0.417865 0.293770 0.051418 H\n0.524617 0.168624 0.514104 H\n0.475383 0.668624 0.985896 H\n0.475383 0.831376 0.485896 H\n0.524617 0.331376 0.014104 H\n0.493261 0.128864 0.600806 H\n0.506739 0.628864 0.899194 H\n0.506739 0.871136 0.399194 H\n0.493261 0.371136 0.100806 H\n0.487909 0.334884 0.554447 H\n0.512091 0.834884 0.945553 H\n0.512091 0.665116 0.445553 H\n0.487909 0.165116 0.054447 H\n0.616543 0.353372 0.606351 H\n0.383457 0.853372 0.893649 H\n0.383457 0.646628 0.393649 H\n0.616543 0.146628 0.106351 H\n0.595617 0.299661 0.517275 H\n0.404383 0.799661 0.982725 H\n0.404383 0.700339 0.482725 H\n0.595617 0.200339 0.017275 H\n0.446323 0.275036 0.672979 H\n0.553677 0.775036 0.827021 H\n0.553677 0.724964 0.327021 H\n0.446323 0.224964 0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 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H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
"nsites": 208,
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"elements": [
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],
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"density": 2.640880063107955,
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"volume": 3976.162636607107,
"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
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"energy": -918.05178441,
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"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
},
{
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"elements": [
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"updated_at": "2021-11-28T01:37:24.966000Z",
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},
{
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}
]
}