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{
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"structure_string": "Pr4 S8\n1.0\n4.076402 0.000000 0.000000\n0.000000 8.106895 0.000434\n0.000000 0.011901 8.190416\nPr S\n4 8\ndirect\n0.212522 0.129530 0.275618 Pr\n0.287478 0.629530 0.275618 Pr\n0.787478 0.870469 0.724382 Pr\n0.712522 0.370469 0.724382 Pr\n0.740135 0.374987 0.366789 S\n0.842265 0.607739 0.002232 S\n0.240135 0.125012 0.633211 S\n0.259864 0.625012 0.633211 S\n0.759864 0.874987 0.366789 S\n0.342265 0.892260 0.997768 S\n0.657734 0.107739 0.002232 S\n0.157735 0.392260 0.997768 S\n",
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{
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"structure_string": "Na6 Eu2 C6 O18\n1.0\n6.547023 -0.020373 -0.000000\n-2.690726 5.968578 0.000000\n0.000000 0.000000 9.990665\nNa Eu C O\n6 2 6 18\ndirect\n0.401785 0.365818 0.250000 Na\n0.068416 0.068416 0.500000 Na\n0.206703 0.798240 0.750000 Na\n0.365817 0.401786 0.750000 Na\n0.068416 0.068416 0.000000 Na\n0.798240 0.206704 0.250000 Na\n0.227808 0.772051 0.250000 Eu\n0.772050 0.227808 0.750000 Eu\n0.119786 0.532407 0.001274 C\n0.532407 0.119787 0.998727 C\n0.532407 0.119787 0.501274 C\n0.119786 0.532407 0.498726 C\n0.784052 0.760327 0.250000 C\n0.760325 0.784053 0.750000 C\n0.101421 0.436070 0.886241 O\n0.589660 0.764882 0.250000 O\n0.721411 0.104296 0.513027 O\n0.764881 0.589661 0.750000 O\n0.436070 0.101422 0.113759 O\n0.159791 0.442149 0.391091 O\n0.967541 0.948586 0.250000 O\n0.948584 0.967543 0.750000 O\n0.442149 0.159792 0.891091 O\n0.721411 0.104296 0.986973 O\n0.808367 0.574288 0.250000 O\n0.574286 0.808368 0.750000 O\n0.159791 0.442149 0.108909 O\n0.104295 0.721412 0.486973 O\n0.104295 0.721412 0.013027 O\n0.101421 0.436070 0.613759 O\n0.436070 0.101422 0.386241 O\n0.442149 0.159792 0.608909 O\n",
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"structure_string": "K2 Ta2 B4 O12\n1.0\n3.933237 0.000000 0.000000\n0.000000 7.453993 0.000000\n0.000000 0.000000 9.265297\nK Ta B O\n2 2 4 12\ndirect\n0.529551 0.500000 0.140555 K\n0.470450 0.000000 0.640555 K\n0.198323 0.000000 0.244520 Ta\n0.801678 0.500000 0.744520 Ta\n0.014432 0.666767 0.455292 B\n0.985569 0.166767 0.955293 B\n0.014432 0.333233 0.455292 B\n0.985569 0.833232 0.955293 B\n0.959978 0.000000 0.884226 O\n0.852714 0.315588 0.584439 O\n0.830557 0.691717 0.890264 O\n0.147287 0.815588 0.084439 O\n0.147287 0.184412 0.084439 O\n0.169444 0.191717 0.390263 O\n0.671111 0.000000 0.243915 O\n0.830557 0.308282 0.890264 O\n0.852714 0.684412 0.584439 O\n0.169444 0.808282 0.390263 O\n0.328890 0.500000 0.743915 O\n0.040023 0.500000 0.384226 O\n",
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"structure_string": "Si16 O32\n1.0\n9.244882 0.000000 4.721878\n4.622441 10.093830 2.360939\n0.031159 -0.000000 11.350129\nSi O\n16 32\ndirect\n0.359896 0.280208 0.500000 Si\n0.859896 0.500000 0.280208 Si\n0.359896 0.500000 0.280208 Si\n0.733804 0.154748 0.377644 Si\n0.266196 0.622356 0.845252 Si\n0.640104 0.500000 0.719792 Si\n0.140104 0.719792 0.500000 Si\n0.888552 0.377644 0.845253 Si\n0.111448 0.622356 0.154748 Si\n0.266196 0.845252 0.622357 Si\n0.640104 0.719792 0.500000 Si\n0.140104 0.500000 0.719792 Si\n0.733804 0.377644 0.154748 Si\n0.888552 0.845252 0.377644 Si\n0.859896 0.280208 0.500000 Si\n0.111448 0.154748 0.622356 Si\n0.167844 -0.000000 0.664313 O\n0.266837 0.534476 0.186860 O\n0.733162 0.465524 0.813140 O\n0.000000 0.243487 0.756513 O\n0.832156 0.335688 0.000000 O\n0.266837 0.186860 0.534476 O\n0.546303 0.465524 0.186860 O\n0.198686 0.534476 0.813140 O\n0.988173 0.465524 0.813140 O\n0.453697 0.813140 0.534477 O\n0.011826 0.534476 0.186860 O\n0.167844 0.664312 0.000000 O\n0.660166 0.626556 0.626557 O\n0.913277 0.373444 0.373444 O\n0.801314 0.186860 0.465524 O\n0.011826 0.186860 0.534476 O\n0.756512 0.243487 0.243488 O\n-0.000000 0.756513 0.243488 O\n0.988173 0.813140 0.465524 O\n0.453697 0.534476 0.813140 O\n0.198686 0.813140 0.534477 O\n0.713279 0.373444 0.626557 O\n0.286721 0.626556 0.373444 O\n0.801314 0.465524 0.186860 O\n0.832156 -0.000000 0.335688 O\n0.546303 0.186860 0.465524 O\n0.713279 0.626556 0.373444 O\n0.286721 0.373444 0.626556 O\n0.733162 0.813140 0.465524 O\n0.243487 0.756513 0.756513 O\n0.086723 0.626556 0.626556 O\n0.339834 0.373444 0.373444 O\n",
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{
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"structure_string": "Li2 In2 Se4\n1.0\n5.645719 0.000517 -0.001867\n-0.000431 5.645720 -0.001304\n-2.820747 -2.821763 5.581779\nLi In Se\n2 2 4\ndirect\n0.875031 0.124985 0.749997 Li\n0.124969 0.875016 0.250003 Li\n0.374929 0.625040 0.750001 In\n0.625071 0.374961 0.249999 In\n0.384021 0.133947 0.767888 Se\n0.615979 0.866054 0.232112 Se\n0.866058 0.616021 0.732112 Se\n0.133942 0.383980 0.267889 Se\n",
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"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
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"density_atomic": 0.0714686045169106,
"volume": 111.93726327910983,
"volume_molar": 8.426274446949733,
"formula_full": "Zr1 Co1 F6",
"formula_reduced": "ZrCoF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.5914671368750002,
"spacegroup": 148
}
]
}