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{
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{
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"structure_string": "Ba4 Li2 B10 O20\n1.0\n0.000000 4.442765 -0.018776\n14.682084 0.000000 0.000000\n0.000000 -1.657670 -6.506141\nBa Li B O\n4 2 10 20\ndirect\n0.335424 0.910741 0.696595 Ba\n0.664577 0.410741 0.303405 Ba\n0.664577 0.089259 0.303405 Ba\n0.335424 0.589259 0.696595 Ba\n0.988143 0.750000 0.978191 Li\n0.011859 0.250000 0.021810 Li\n0.558362 0.663649 0.175747 B\n0.441639 0.163649 0.824253 B\n0.441639 0.336350 0.824253 B\n0.233121 0.250000 0.496133 B\n0.558362 0.836350 0.175747 B\n0.953157 0.420630 0.823113 B\n0.046844 0.920630 0.176887 B\n0.046844 0.579370 0.176887 B\n0.953157 0.079370 0.823113 B\n0.766880 0.750000 0.503867 B\n0.665696 0.831968 0.403624 O\n0.780894 0.354376 0.894553 O\n0.219108 0.854376 0.105447 O\n0.219108 0.645623 0.105447 O\n0.780894 0.145623 0.894553 O\n0.665696 0.668031 0.403624 O\n0.334306 0.168031 0.596377 O\n0.334306 0.331969 0.596377 O\n0.378159 0.250000 0.917291 O\n0.279053 0.413080 0.897543 O\n0.830724 0.487337 0.692062 O\n0.169277 0.987337 0.307938 O\n0.169277 0.512663 0.307938 O\n0.830724 0.012663 0.692062 O\n0.720948 0.586920 0.102457 O\n0.279053 0.086920 0.897543 O\n0.950838 0.750000 0.695461 O\n0.720948 0.913080 0.102457 O\n0.621843 0.750000 0.082710 O\n0.049164 0.250000 0.304540 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.517313Z",
"structure_string": "B2 S4 N4 O2 F14\n1.0\n0.000000 5.764193 -0.006583\n7.688898 0.000000 0.000000\n0.000000 -2.710954 -7.694776\nB S N O F\n2 4 4 2 14\ndirect\n0.632487 0.750000 0.167534 B\n0.367513 0.250000 0.832467 B\n0.195910 0.750000 0.860040 S\n0.804090 0.250000 0.139960 S\n0.319643 0.750000 0.560921 S\n0.680358 0.250000 0.439079 S\n0.865216 0.250000 0.343704 N\n0.134785 0.750000 0.656296 N\n0.439258 0.750000 0.977355 N\n0.560742 0.250000 0.022645 N\n0.575949 0.750000 0.638230 O\n0.424052 0.250000 0.361770 O\n0.234588 0.600760 0.428536 F\n0.593962 0.599507 0.253610 F\n0.406038 0.099507 0.746390 F\n0.406038 0.400493 0.746390 F\n0.593962 0.900493 0.253610 F\n0.765412 0.100760 0.571464 F\n0.019649 0.899267 0.874261 F\n0.234588 0.899240 0.428536 F\n0.019649 0.600734 0.874261 F\n0.980351 0.100733 0.125739 F\n0.980351 0.399267 0.125739 F\n0.865494 0.750000 0.152212 F\n0.765412 0.399240 0.571464 F\n0.134506 0.250000 0.847789 F\n",
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{
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"structure_string": "Sr2 Ta2 F14\n1.0\n4.883474 -0.000465 0.000000\n-0.501539 6.723822 0.000000\n0.000000 0.000000 7.240070\nSr Ta F\n2 2 14\ndirect\n0.968749 0.683014 0.250000 Sr\n0.031250 0.316985 0.750000 Sr\n0.536351 0.216949 0.250000 Ta\n0.463648 0.783050 0.750000 Ta\n0.584771 0.505003 0.750000 F\n0.319721 0.212487 0.473948 F\n0.160006 0.954003 0.750000 F\n0.680278 0.787512 0.973948 F\n0.192084 0.640993 0.574118 F\n0.807915 0.359006 0.425882 F\n0.839993 0.045996 0.250000 F\n0.192084 0.640993 0.925882 F\n0.319721 0.212487 0.026052 F\n0.643792 0.056515 0.750000 F\n0.680278 0.787512 0.526052 F\n0.356207 0.943484 0.250000 F\n0.807915 0.359006 0.074118 F\n0.415227 0.494996 0.250000 F\n",
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{
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"structure_string": "Hf4 Ni2 P2\n1.0\n3.597601 0.000000 0.000000\n0.000000 4.838165 -1.860441\n0.000000 0.010335 7.473239\nHf Ni P\n4 2 2\ndirect\n0.750000 0.206202 0.429303 Hf\n0.250000 0.793798 0.570697 Hf\n0.250000 0.790670 0.076080 Hf\n0.750000 0.209330 0.923920 Hf\n0.750000 0.650350 0.292532 Ni\n0.250000 0.349650 0.707468 Ni\n0.250000 0.345971 0.208742 P\n0.750000 0.654029 0.791259 P\n",
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{
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"structure_string": "Cu2 I4 O12\n1.0\n5.022898 0.000000 -0.172639\n0.000000 6.279798 0.000000\n0.015831 0.000000 8.237380\nCu I O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.527178 0.750000 0.154448 I\n0.036866 0.250000 0.235311 I\n0.963135 0.750000 0.764689 I\n0.472822 0.250000 0.845552 I\n0.748930 0.966616 0.093175 O\n0.748930 0.533385 0.093175 O\n0.251070 0.033385 0.906825 O\n0.266010 0.471243 0.305795 O\n0.251070 0.466616 0.906825 O\n0.358263 0.250000 0.619595 O\n0.641737 0.750000 0.380405 O\n0.733990 0.528757 0.694205 O\n0.266010 0.028757 0.305795 O\n0.733990 0.971244 0.694205 O\n0.809495 0.250000 0.400082 O\n0.190505 0.750000 0.599918 O\n",
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"structure_string": "Ba2 Ca2 C4 O12\n1.0\n5.290947 0.000000 0.000000\n0.000000 6.301595 -1.853417\n0.000000 -0.059314 8.060310\nBa Ca C O\n2 2 4 12\ndirect\n0.224699 0.290841 0.150749 Ba\n0.724699 0.709159 0.849250 Ba\n0.724693 0.804544 0.376824 Ca\n0.224693 0.195456 0.623175 Ca\n0.224678 0.746289 0.612878 C\n0.224722 0.752395 0.100400 C\n0.724722 0.247605 0.899600 C\n0.724678 0.253711 0.387121 C\n0.435436 0.848584 0.606344 O\n0.513917 0.151414 0.393638 O\n0.013917 0.848586 0.606361 O\n0.224716 0.859391 0.989075 O\n0.436825 0.692287 0.153716 O\n0.936825 0.307713 0.846283 O\n0.012633 0.692317 0.153752 O\n0.512633 0.307683 0.846247 O\n0.724683 0.440178 0.368349 O\n0.224683 0.559822 0.631651 O\n0.935436 0.151416 0.393655 O\n0.724716 0.140609 0.010925 O\n",
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"structure_string": "K4 Hg4 S2 Cl8 O6\n1.0\n5.990227 0.000000 0.000000\n0.000000 8.973552 -3.349114\n0.000000 0.005078 10.212641\nK Hg S Cl O\n4 4 2 8 6\ndirect\n0.750000 0.603594 0.179949 K\n0.750000 0.129371 0.948901 K\n0.250000 0.396406 0.820051 K\n0.250000 0.870629 0.051100 K\n0.250000 0.417385 0.370728 Hg\n0.750000 0.114139 0.471220 Hg\n0.250000 0.885861 0.528780 Hg\n0.750000 0.582616 0.629272 Hg\n0.750000 0.688374 0.881989 S\n0.250000 0.311627 0.118011 S\n0.750000 0.276002 0.712568 Cl\n0.250000 0.723998 0.287432 Cl\n0.250000 0.588673 0.616892 Cl\n0.750000 0.980009 0.226265 Cl\n0.750000 0.833866 0.529117 Cl\n0.250000 0.019991 0.773735 Cl\n0.750000 0.411327 0.383109 Cl\n0.250000 0.166134 0.470884 Cl\n0.953890 0.636700 0.933819 O\n0.250000 0.149193 0.083412 O\n0.453890 0.363300 0.066181 O\n0.750000 0.850808 0.916588 O\n0.546111 0.636700 0.933819 O\n0.046110 0.363300 0.066181 O\n",
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"density": 4.241571238882365,
"density_atomic": 0.043710414523760656,
"volume": 549.0682314841416,
"volume_molar": 13.777359070174018,
"formula_full": "K4 Hg4 S2 Cl8 O6",
"formula_reduced": "K2Hg2SCl4O3",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 0.3325759975,
"spacegroup": 11
}
]
}