diff --git a/Data/forceNacl_2000_dlpolyNonPer.txt b/Data/forceNacl_2000_dlpolyNonPer.txt new file mode 100644 index 0000000000000000000000000000000000000000..9108a3123a2a9e40b57fe59d7205c0c209566476 --- /dev/null +++ b/Data/forceNacl_2000_dlpolyNonPer.txt @@ -0,0 +1,8003 @@ +NaCl (10x10x10 unit cell) crystal + 2 1 2000 -0.4269175E+06 3 + 40.00 +Na 1 + -0.3909861360E-25 -0.3909861360E-25 -0.3909861360E-25 + -0.146952209645E-10 -0.146952209645E-10 -0.146952209645E-10 + -57351.0668738 -57351.0668738 -57351.0668738 +Cl 2 + 3.464100000 3.464100000 3.464100000 + 0.646209204212E-11 0.646209204212E-11 0.646209204212E-11 + 57351.0668738 57351.0668738 57351.0668738 +Na 3 + 4.000000000 -0.3909861360E-25 -0.3909861360E-25 + -0.162689284238E-10 -0.146952209645E-10 -0.146952209645E-10 + -93546.3384366 -57351.0668738 -57351.0668738 +Cl 4 + 7.464100000 3.464100000 3.464100000 + 0.646209204212E-11 0.646209204212E-11 0.646209204212E-11 + 57351.0668738 57351.0668738 57351.0668738 +Na 5 + 8.000000000 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