32 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=969.6445084851246 stress="-0.041541725366431026 0.00047314743923437976 0.005494375228410163 0.00047314743923437976 -0.0352687191341193 0.0027484665912979834 0.005494375228410163 0.0027484665912979834 -0.03670016196082885" free_energy=969.6445084851246 pbc="F F F" U 21.20070203 20.83304158 20.90085166 -20.91218051 -22.41092152 -30.65665174 U 22.37219406 22.78187239 21.01001192 140.66849910 -113.55129727 -74.91343789 U 22.48453339 21.10170120 22.53513772 -19.48015117 -60.62299274 -81.54724080 U 20.71904386 22.50082602 22.51188943 -71.41331181 -47.48760257 56.98036762 U 24.14302402 20.85498893 21.11042859 -101.76108012 -54.77190844 -115.72371771 U 25.70947124 22.24020451 21.05280714 61.09146843 61.11560545 -59.01285417 U 25.41333883 20.84655491 22.37241235 105.55333651 -59.95438443 119.23059138 U 23.82230844 22.41049160 22.52054874 23.82998519 7.93052638 -124.85232337 U 20.93858073 23.73479111 21.15488783 -161.09457378 84.38809815 -84.07317717 U 22.55988540 25.20245745 21.02496749 -185.71851393 257.14936257 -19.01120560 U 22.31425730 24.15933676 22.53277713 -56.68238933 -75.50847506 -43.90264102 U 20.89971974 25.37366136 22.43108798 -86.01827440 74.98526571 23.83014073 U 23.78219307 24.21813893 20.76716069 217.09932752 -215.32772753 -81.42628235 U 25.39630554 25.33096497 20.78118345 43.89015859 36.16266933 -19.75239817 U 25.43300593 23.72002482 22.53931765 65.64327052 165.60995999 -199.88081040 U 23.91661558 25.46512192 22.72586561 250.26207562 130.20493015 -203.35820565 U 21.29391194 20.72614529 23.86941241 -93.33069117 -64.61000058 62.67343550 U 22.48766710 22.68220204 23.89362841 -169.97766275 -81.59462437 35.35029210 U 22.73573857 21.23935903 25.27538150 -98.55459996 -28.44210571 136.45161130 U 20.99891005 22.50597760 25.71126146 -37.43180437 -28.16699084 48.19716501 U 23.78984966 20.98735431 23.92299150 148.85579182 -112.05299086 -67.18492478 U 25.40698366 22.68107110 23.82825321 76.50514820 -171.33609127 197.77728880 U 25.48789677 21.07659662 25.57755104 16.93796616 -16.48165843 16.09211043 U 23.93727992 22.73793024 25.46431997 30.25631522 46.02241595 72.11139846 U 21.04396501 23.88679249 24.24755508 -115.97772531 -25.68270896 -67.78856011 U 22.73854596 25.26922180 23.78229695 -184.43501656 118.46845528 241.50131758 U 22.24082565 24.38019334 25.52015752 76.41794867 7.44709252 105.74676011 U 20.87970777 25.77711528 25.37871118 -40.04440303 54.15048807 25.44692872 U 23.75213077 23.73125112 23.71824351 131.92297949 85.37735684 100.63226144 U 25.44339014 25.26429260 24.12968218 53.20868607 73.10468825 -110.85464899 U 25.48153195 24.29977655 25.68543805 56.41278292 -90.37398630 102.89016399 U 24.00793146 25.57327937 25.58426197 -55.72336181 66.25955224 39.02724674