500 Lattice="36.28124956203127 0.0 0.0 0.0 36.28124956203127 0.0 0.0 0.0 36.28124956203127" Properties=species:S:1:pos:R:3:forces:R:3 energy=-291.2747375425746 stress="-6.421800436871882e-05 -6.521967296689647e-07 2.765316944966551e-06 -6.521967296689647e-07 -6.437778376705776e-05 1.9987049964893868e-06 2.765316944966551e-06 1.9987049964893868e-06 -6.0612747845532295e-05" free_energy=-291.2747375425746 pbc="F F F" K 0.06025442 0.03477161 0.06014275 -0.09064387 -0.08691346 -0.08545916 K 3.55818558 3.55777524 0.03971762 0.11277056 0.10092888 -0.15137284 K 3.56729002 0.04654162 3.58130340 0.09930182 -0.14926075 0.08875850 K 0.02176546 3.58256422 3.61120378 -0.14940095 0.08446921 0.08366733 K 7.31853471 0.01031016 0.03526890 -0.00365996 -0.09108551 -0.08266357 K 10.78521943 3.61202226 0.02527774 0.02766048 0.06739230 -0.10742570 K 10.89149209 0.01171187 3.64234785 0.00966357 -0.09383381 0.08409643 K 7.20282067 3.67901973 3.67324152 0.02970558 0.07918331 0.08555774 K 14.55140836 0.04720085 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