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{
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{
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{
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{
"id": "mp-1069520",
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{
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{
"id": "mp-1207503",
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"structure_string": "Zr2 Cu3 Sb1\n1.0\n2.795325 0.000000 0.000000\n0.000000 2.795325 0.000000\n0.000000 0.000000 16.111790\nZr Cu Sb\n2 3 1\ndirect\n0.500000 0.500000 0.171950 Zr\n0.500000 0.500000 0.828050 Zr\n0.500000 0.500000 0.665026 Cu\n0.500000 0.500000 0.334974 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Zr4 Cu6 O32 F28\n1.0\n10.532673 0.000000 0.000000\n0.000000 9.344370 0.000000\n0.000000 1.318080 10.358973\nZr Cu O F\n4 6 32 28\ndirect\n0.968669 0.826072 0.953507 Zr\n0.468669 0.173928 0.546493 Zr\n0.031331 0.173928 0.046493 Zr\n0.531331 0.826072 0.453507 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.390312 0.557170 0.662172 Cu\n0.890312 0.442830 0.837828 Cu\n0.609688 0.442830 0.337828 Cu\n0.109688 0.557170 0.162172 Cu\n0.640099 0.019524 0.121221 O\n0.140099 0.980476 0.378779 O\n0.359901 0.980476 0.878779 O\n0.859901 0.019524 0.621221 O\n0.884728 0.857700 0.415718 O\n0.384728 0.142300 0.084282 O\n0.115272 0.142300 0.584282 O\n0.615272 0.857700 0.915718 O\n0.943681 0.170576 0.395874 O\n0.443681 0.829424 0.104126 O\n0.056319 0.829424 0.604126 O\n0.556319 0.170576 0.895874 O\n0.450903 0.322175 0.041845 O\n0.950903 0.677825 0.458155 O\n0.549097 0.677825 0.958155 O\n0.049097 0.322175 0.541845 O\n0.618392 0.475209 0.730768 O\n0.118392 0.524791 0.769232 O\n0.381608 0.524791 0.269232 O\n0.881608 0.475209 0.230768 O\n0.206212 0.442229 0.753416 O\n0.706212 0.557771 0.746584 O\n0.793788 0.557771 0.246584 O\n0.293788 0.442229 0.253416 O\n0.368995 0.652587 0.791337 O\n0.868995 0.347413 0.708663 O\n0.631005 0.347413 0.208663 O\n0.131005 0.652587 0.291337 O\n0.371287 0.411933 0.005737 O\n0.871287 0.588067 0.494263 O\n0.628713 0.588067 0.994263 O\n0.128713 0.411933 0.505737 O\n0.097017 0.849499 0.801055 F\n0.597017 0.150501 0.698945 F\n0.902983 0.150501 0.198945 F\n0.402983 0.849499 0.301055 F\n0.891440 0.030299 0.984061 F\n0.391440 0.969701 0.515939 F\n0.108560 0.969701 0.015939 F\n0.608560 0.030299 0.484061 F\n0.921826 0.606840 0.919000 F\n0.421826 0.393160 0.581000 F\n0.078174 0.393160 0.081000 F\n0.578174 0.606840 0.419000 F\n0.534725 0.761842 0.649537 F\n0.034725 0.238158 0.850463 F\n0.465275 0.238158 0.350463 F\n0.965275 0.761842 0.149537 F\n0.141671 0.680977 0.006609 F\n0.641671 0.319023 0.493391 F\n0.858329 0.319023 0.993391 F\n0.358329 0.680977 0.506609 F\n0.855234 0.867389 0.789605 F\n0.355234 0.132611 0.710395 F\n0.144766 0.132611 0.210395 F\n0.644766 0.867389 0.289605 F\n0.771459 0.789486 0.024571 F\n0.271459 0.210514 0.475429 F\n0.228541 0.210514 0.975429 F\n0.728541 0.789486 0.524571 F\n",
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{
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"updated_at": "2021-11-28T01:38:27.893000Z",
"spacegroup": 14
},
{
"id": "mp-555139",
"created_at": "2022-09-04T14:47:44.316411Z",
"structure_string": "Zr4 Cu6 H64 O32 F28\n1.0\n10.153702 0.000000 0.000000\n0.000000 10.554837 0.000000\n0.000000 0.363049 11.060262\nZr Cu H O F\n4 6 64 32 28\ndirect\n0.986372 0.175600 0.018832 Zr\n0.486372 0.824400 0.481168 Zr\n0.513628 0.175600 0.518832 Zr\n0.013628 0.824400 0.981168 Zr\n0.382079 0.490605 0.121002 Cu\n0.882079 0.509395 0.378998 Cu\n0.117921 0.490605 0.621002 Cu\n0.000000 0.000000 0.500000 Cu\n0.617921 0.509395 0.878998 Cu\n0.500000 0.000000 0.000000 Cu\n0.312109 0.204950 0.925147 H\n0.123494 0.688986 0.488203 H\n0.862782 0.054059 0.305783 H\n0.608039 0.453549 0.237803 H\n0.097525 0.182396 0.311024 H\n0.402475 0.182396 0.811024 H\n0.137218 0.945941 0.694217 H\n0.752349 0.725533 0.324209 H\n0.291114 0.683939 0.292822 H\n0.362782 0.945941 0.194217 H\n0.208886 0.683939 0.792822 H\n0.722775 0.305172 0.334230 H\n0.796913 0.602646 0.016588 H\n0.747651 0.725533 0.824209 H\n0.296913 0.397354 0.483412 H\n0.612723 0.722523 0.747440 H\n0.489397 0.298648 0.939794 H\n0.012885 0.448863 0.188664 H\n0.562552 0.122652 0.194951 H\n0.167764 0.545969 0.989988 H\n0.791114 0.316061 0.207178 H\n0.391961 0.546451 0.762197 H\n0.697462 0.106043 0.122546 H\n0.197462 0.893957 0.377454 H\n0.376506 0.688986 0.988203 H\n0.687891 0.795050 0.074853 H\n0.937448 0.122652 0.694951 H\n0.733611 0.001997 0.911799 H\n0.766389 0.001997 0.411799 H\n0.252349 0.274467 0.175791 H\n0.332236 0.545969 0.489988 H\n0.708886 0.316061 0.707178 H\n0.203087 0.397354 0.983412 H\n0.667764 0.454031 0.510012 H\n0.876506 0.311014 0.511797 H\n0.387277 0.277477 0.252560 H\n0.266389 0.998003 0.088201 H\n0.832236 0.454031 0.010012 H\n0.437448 0.877348 0.805049 H\n0.187891 0.204950 0.425147 H\n0.512885 0.551137 0.311336 H\n0.623494 0.311014 0.011797 H\n0.112723 0.277477 0.752560 H\n0.247651 0.274467 0.675791 H\n0.989397 0.701352 0.560206 H\n0.812109 0.795050 0.574853 H\n0.062552 0.877348 0.305049 H\n0.703087 0.602646 0.516588 H\n0.510603 0.701352 0.060206 H\n0.487115 0.448863 0.688664 H\n0.637218 0.054059 0.805783 H\n0.222775 0.694828 0.165770 H\n0.777225 0.305172 0.834230 H\n0.802538 0.106043 0.622546 H\n0.302538 0.893957 0.877454 H\n0.887277 0.722523 0.247440 H\n0.233611 0.998003 0.588201 H\n0.108039 0.546451 0.262197 H\n0.891961 0.453549 0.737803 H\n0.277225 0.694828 0.665770 H\n0.987115 0.551137 0.811336 H\n0.902475 0.817604 0.688976 H\n0.597525 0.817604 0.188976 H\n0.010603 0.298648 0.439794 H\n0.356566 0.003987 0.121596 O\n0.969064 0.513169 0.732208 O\n0.050941 0.636630 0.521136 O\n0.404218 0.186062 0.901308 O\n0.449059 0.636630 0.021136 O\n0.336678 0.320737 0.187338 O\n0.469064 0.486831 0.767792 O\n0.550941 0.363370 0.978864 O\n0.836678 0.679263 0.312662 O\n0.530936 0.513169 0.232208 O\n0.742322 0.366077 0.265347 O\n0.242322 0.633923 0.234653 O\n0.904218 0.813938 0.598692 O\n0.856566 0.996013 0.378404 O\n0.259803 0.483331 0.499540 O\n0.095782 0.186062 0.401308 O\n0.030936 0.486831 0.267792 O\n0.257678 0.633923 0.734653 O\n0.899174 0.111801 0.612827 O\n0.740197 0.516669 0.500460 O\n0.757678 0.366077 0.765347 O\n0.163322 0.320737 0.687338 O\n0.600826 0.111801 0.112827 O\n0.143434 0.003987 0.621596 O\n0.759803 0.516669 0.000460 O\n0.643434 0.996013 0.878404 O\n0.240197 0.483331 0.999540 O\n0.100826 0.888199 0.387173 O\n0.595782 0.813938 0.098692 O\n0.663322 0.679263 0.812662 O\n0.949059 0.363370 0.478864 O\n0.399174 0.888199 0.887173 O\n0.009287 0.833729 0.170942 F\n0.135993 0.860561 0.825478 F\n0.703645 0.232344 0.462341 F\n0.035859 0.632060 0.934432 F\n0.535859 0.367940 0.565568 F\n0.296355 0.767656 0.537659 F\n0.796355 0.232344 0.962341 F\n0.382679 0.008418 0.511857 F\n0.990713 0.166271 0.829058 F\n0.635993 0.139439 0.674522 F\n0.464141 0.632060 0.434432 F\n0.364007 0.860561 0.325478 F\n0.884337 0.813688 0.829879 F\n0.164190 0.261750 0.953889 F\n0.203645 0.767656 0.037659 F\n0.617321 0.991582 0.488143 F\n0.964141 0.367940 0.065568 F\n0.115663 0.186312 0.170121 F\n0.117321 0.008418 0.011857 F\n0.384337 0.186312 0.670121 F\n0.864007 0.139439 0.174522 F\n0.882679 0.991582 0.988143 F\n0.835810 0.738250 0.046111 F\n0.335810 0.261750 0.453889 F\n0.509287 0.166271 0.329058 F\n0.615663 0.813688 0.329879 F\n0.664190 0.738250 0.546111 F\n0.490713 0.833729 0.670942 F\n",
"nsites": 134,
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"elements": [
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"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Zr",
"density": 2.5981355134694937,
"density_atomic": 0.11304814476397855,
"volume": 1185.3356840111321,
"volume_molar": 5.327058460422328,
"formula_full": "Zr4 Cu6 H64 O32 F28",
"formula_reduced": "Zr2Cu3H32(O8F7)2",
"formula_anonymous": "A2B3C14D16E32",
"energy": -724.62144267,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -689.70144267,
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"updated_at": "2021-11-28T01:38:17.498000Z",
"spacegroup": 14
},
{
"id": "mp-1077372",
"created_at": "2022-09-04T14:43:39.949645Z",
"structure_string": "Zr4 Cu2\n1.0\n1.650519 5.385876 0.000000\n-1.650519 5.385876 0.000000\n0.000000 4.481050 6.628086\nZr Cu\n4 2\ndirect\n0.079574 0.079574 0.156629 Zr\n0.920426 0.920426 0.843371 Zr\n0.658457 0.658457 0.440401 Zr\n0.341543 0.341543 0.559599 Zr\n0.369705 0.369705 0.154874 Cu\n0.630295 0.630295 0.845126 Cu\n",
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],
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"volume": 117.84061730919603,
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"formula_full": "Zr4 Cu2",
"formula_reduced": "Zr2Cu",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:36:21.005000Z",
"spacegroup": 12
}
]
}