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"structure_string": "Mg3 Si4 H2 O12\n1.0\n2.611166 4.617393 -0.496358\n-2.643262 4.623501 0.385070\n-0.116415 -0.020447 9.430298\nMg Si H O\n3 4 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666650 0.666868 0.000225 Mg\n0.333349 0.333131 0.999775 Mg\n0.236081 0.754676 0.704474 Si\n0.763918 0.245324 0.295526 Si\n0.901962 0.421834 0.704472 Si\n0.098037 0.578165 0.295528 Si\n0.595993 0.065607 0.780919 H\n0.404007 0.934393 0.219081 H\n0.450810 0.360092 0.355701 O\n0.549189 0.639907 0.644299 O\n0.984602 0.894447 0.353276 O\n0.015397 0.105552 0.646724 O\n0.915573 0.428898 0.353444 O\n0.704990 0.298532 0.118841 O\n0.040516 0.630421 0.118808 O\n0.959483 0.369578 0.881192 O\n0.629355 0.033801 0.885839 O\n0.295009 0.701467 0.881159 O\n0.084426 0.571101 0.646556 O\n0.370644 0.966198 0.114161 O\n",
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{
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"structure_string": "Pb7 Br2 F12\n1.0\n5.187229 -8.984545 0.000000\n5.187229 8.984545 0.000000\n0.000000 0.000000 4.012331\nPb Br F\n7 2 12\ndirect\n0.896812 0.305608 0.000000 Pb\n0.604469 0.893032 0.500000 Pb\n0.288563 0.395531 0.500000 Pb\n0.106968 0.711437 0.500000 Pb\n0.694392 0.591204 0.000000 Pb\n0.408796 0.103188 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.000000 Br\n0.666667 0.333333 0.500000 Br\n0.158397 0.883001 0.000000 F\n0.946424 0.567596 0.000000 F\n0.432404 0.378828 0.000000 F\n0.621172 0.053576 0.000000 F\n0.875502 0.084792 0.500000 F\n0.042021 0.428131 0.500000 F\n0.915208 0.790710 0.500000 F\n0.571869 0.613891 0.500000 F\n0.116999 0.275397 0.000000 F\n0.386109 0.957979 0.500000 F\n0.209290 0.124498 0.500000 F\n0.724603 0.841603 0.000000 F\n",
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"structure_string": "K4 Zr5 O12\n1.0\n2.929653 -5.074308 -0.000000\n2.929653 5.074308 -0.000000\n-0.000000 0.000000 10.505758\nK Zr O\n4 5 12\ndirect\n0.666667 0.333332 0.386754 K\n0.333332 0.666667 0.613246 K\n0.000000 0.000000 0.177904 K\n0.000000 0.000000 0.822096 K\n0.666667 0.333332 0.716751 Zr\n0.333332 0.666667 0.283249 Zr\n0.666667 0.333332 0.024284 Zr\n0.333332 0.666667 0.975716 Zr\n0.000000 0.000000 0.500000 Zr\n0.164847 0.835151 0.378426 O\n0.835151 0.164847 0.621574 O\n0.835151 0.670302 0.621574 O\n0.329697 0.164848 0.621574 O\n0.490548 0.509451 0.122891 O\n0.509452 0.018904 0.877109 O\n0.490547 0.981094 0.122891 O\n0.509451 0.490548 0.877109 O\n0.670302 0.835151 0.378426 O\n0.981094 0.490547 0.877109 O\n0.018904 0.509452 0.122891 O\n0.164848 0.329697 0.378426 O\n",
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"structure_string": "Sr7 H12 Br2\n1.0\n5.020329 -8.695465 -0.000000\n5.020329 8.695465 0.000000\n0.000000 -0.000000 3.995762\nSr H Br\n7 12 2\ndirect\n0.049633 0.776474 0.500000 Sr\n0.925671 0.359625 0.000000 Sr\n0.433954 0.074329 0.000000 Sr\n0.640375 0.566046 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.223527 0.273159 0.500000 Sr\n0.726841 0.950367 0.500000 Sr\n0.695785 0.090924 0.000000 H\n0.395140 0.304215 0.000000 H\n0.909076 0.604860 0.000000 H\n0.211936 0.820019 0.000000 H\n0.179981 0.391917 0.000000 H\n0.608083 0.788064 0.000000 H\n0.944374 0.227028 0.500000 H\n0.282654 0.055626 0.500000 H\n0.119390 0.561834 0.500000 H\n0.438167 0.557557 0.500000 H\n0.442443 0.880610 0.500000 H\n0.772972 0.717346 0.500000 H\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.500000 Br\n",
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"structure_string": "Sc2 Ni12 P7\n1.0\n4.517740 -7.824955 0.000000\n4.517740 7.824955 0.000000\n-0.000000 -0.000000 3.609392\nSc Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Sc\n0.333333 0.666667 0.000000 Sc\n0.050856 0.435042 0.500000 Ni\n0.936645 0.564026 0.000000 Ni\n0.435974 0.372620 0.000000 Ni\n0.723807 0.843822 0.000000 Ni\n0.156178 0.879984 0.000000 Ni\n0.627381 0.063355 0.000000 Ni\n0.872357 0.093269 0.500000 Ni\n0.220912 0.127643 0.500000 Ni\n0.906731 0.779088 0.500000 Ni\n0.384186 0.949144 0.500000 Ni\n0.564958 0.615814 0.500000 Ni\n0.120016 0.276194 0.000000 Ni\n0.880819 0.294535 0.000000 P\n0.000000 0.000000 0.000000 P\n0.705464 0.586283 0.000000 P\n0.292810 0.412080 0.500000 P\n0.119270 0.707191 0.500000 P\n0.587920 0.880730 0.500000 P\n0.413717 0.119182 0.000000 P\n",
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"structure_string": "Sm2 Co12 P7\n1.0\n0.000000 9.074819 0.001330\n3.620459 0.000000 0.000000\n0.000000 -4.536218 -7.859703\nSm Co P\n2 12 7\ndirect\n0.333331 0.500000 0.666669 Sm\n0.666672 0.000000 0.333335 Sm\n0.765829 0.500000 0.869614 Co\n0.130391 0.500000 0.896218 Co\n0.103788 0.500000 0.234170 Co\n0.880724 0.000000 0.728864 Co\n0.271141 0.000000 0.151865 Co\n0.848137 0.000000 0.119271 Co\n0.947565 0.500000 0.566115 Co\n0.433886 0.500000 0.381448 Co\n0.566154 0.000000 0.625605 Co\n0.374387 0.000000 0.940553 Co\n0.059448 0.000000 0.433836 Co\n0.618547 0.500000 0.052430 Co\n0.109615 0.000000 0.706284 P\n0.399011 0.500000 0.107213 P\n0.708199 0.500000 0.600994 P\n0.892792 0.500000 0.291795 P\n0.000002 0.000000 0.000001 P\n0.293715 0.000000 0.403338 P\n0.596661 0.000000 0.890378 P\n",
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"structure_string": "Pb7 Cl2 F12\n1.0\n5.144743 -8.910955 -0.000000\n5.144743 8.910955 0.000000\n0.000000 0.000000 3.974747\nPb Cl F\n7 2 12\ndirect\n0.109984 0.413515 0.500000 Pb\n0.586485 0.696469 0.500000 Pb\n0.303531 0.890015 0.500000 Pb\n0.712807 0.113954 0.000000 Pb\n0.401147 0.287193 0.000000 Pb\n0.886045 0.598852 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Cl\n0.666667 0.333333 0.500000 Cl\n0.277336 0.114393 0.500000 F\n0.960175 0.388428 0.000000 F\n0.083038 0.871900 0.000000 F\n0.428252 0.039825 0.000000 F\n0.568665 0.947570 0.500000 F\n0.378906 0.431335 0.500000 F\n0.052429 0.621094 0.500000 F\n0.788862 0.916961 0.000000 F\n0.611572 0.571747 0.000000 F\n0.128099 0.211137 0.000000 F\n0.885606 0.162943 0.500000 F\n0.837056 0.722663 0.500000 F\n",
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"structure_string": "Sr7 H12 Cl2\n1.0\n4.980159 -8.625888 0.000000\n4.980159 8.625888 0.000000\n-0.000000 -0.000000 3.927506\nSr H Cl\n7 12 2\ndirect\n0.783723 0.050185 0.500000 Sr\n0.362656 0.921206 0.000000 Sr\n0.078794 0.441450 0.000000 Sr\n0.558550 0.637344 0.000000 Sr\n0.666667 0.333333 0.000000 Sr\n0.266462 0.216277 0.500000 Sr\n0.949815 0.733538 0.500000 Sr\n0.092002 0.698826 0.000000 H\n0.301174 0.393176 0.000000 H\n0.606824 0.907998 0.000000 H\n0.824182 0.214243 0.000000 H\n0.390062 0.175818 0.000000 H\n0.785757 0.609939 0.000000 H\n0.227072 0.943044 0.500000 H\n0.056956 0.284028 0.500000 H\n0.563547 0.116862 0.500000 H\n0.553316 0.436453 0.500000 H\n0.883138 0.446685 0.500000 H\n0.715972 0.772928 0.500000 H\n0.000000 0.000000 0.000000 Cl\n0.333333 0.666667 0.500000 Cl\n",
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"volume_molar": 7.862972285351488,
"formula_full": "Ta6 O15",
"formula_reduced": "Ta2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 3.728737985714286,
"spacegroup": 8
}
]
}