# O GTH-PBE-q6 2 4 0.24455430 2 -16.66721480 2.48731132 2 0.22095592 1 18.33745811 0.21133247 0 # Ti GTH-PBE-q12 4 6 2 0.38000000 2 8.71144218 -0.70028677 3 0.33777078 2 2.57526386 3.69297065 -4.76760461 0.24253135 2 -4.63054123 8.87087502 -10.49616087 0.24331694 1 -9.40665268