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"structure_string": "Ti8 O13\n1.0\n6.485873 -0.003506 -0.002804\n1.826584 6.223354 -0.002804\n1.826584 1.366753 6.071420\nTi O\n8 13\ndirect\n0.058797 0.316845 0.875036 Ti\n0.277167 0.277167 0.277167 Ti\n0.316845 0.875035 0.058799 Ti\n0.124963 0.941201 0.683155 Ti\n0.875036 0.058797 0.316847 Ti\n0.683153 0.124963 0.941203 Ti\n0.722832 0.722831 0.722834 Ti\n0.941201 0.683153 0.124965 Ti\n0.741588 0.419329 0.828974 O\n0.795893 0.041055 0.643557 O\n0.643556 0.795892 0.041057 O\n0.419329 0.828972 0.741590 O\n0.580669 0.171026 0.258412 O\n0.041055 0.643556 0.795894 O\n0.204106 0.958943 0.356444 O\n0.258411 0.580669 0.171027 O\n0.958944 0.356442 0.204108 O\n0.171026 0.258411 0.580670 O\n0.000000 0.000000 0.000000 O\n0.356442 0.204106 0.958945 O\n0.828972 0.741588 0.419331 O\n",
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"structure_string": "Ba2 Cd1 B6 O12\n1.0\n6.095456 -3.607453 -0.043977\n6.095456 3.607453 -0.043977\n4.002946 0.000000 5.843513\nBa Cd B O\n2 1 6 12\ndirect\n0.789155 0.789155 0.789152 Ba\n0.210847 0.210847 0.210846 Ba\n0.000000 0.000000 0.000000 Cd\n0.634080 0.757531 0.367597 B\n0.367599 0.634079 0.757529 B\n0.757530 0.367599 0.634078 B\n0.365922 0.242471 0.632401 B\n0.632402 0.365922 0.242470 B\n0.242471 0.632402 0.365921 B\n0.576271 0.200913 0.456383 O\n0.799089 0.543617 0.423729 O\n0.543617 0.423731 0.799087 O\n0.423731 0.799089 0.543616 O\n0.085527 0.837500 0.336132 O\n0.162502 0.663868 0.914473 O\n0.336134 0.085526 0.837499 O\n0.914475 0.162502 0.663866 O\n0.456384 0.576271 0.200911 O\n0.663868 0.914475 0.162500 O\n0.837500 0.336134 0.085525 O\n0.200913 0.456384 0.576270 O\n",
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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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"density": 5.503071089552682,
"density_atomic": 0.08352958115572146,
"volume": 251.4079408688808,
"volume_molar": 7.20959051473408,
"formula_full": "V12 P6 C3",
"formula_reduced": "V4P2C",
"formula_anonymous": "AB2C4",
"energy_above_hull": 4.684863971428571,
"spacegroup": 189
}
]
}