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15 lines (14 loc) · 1.03 KB
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# equation of state: birch 3rd order. chisq = 0.5732D-11
# a0 = 10.3302 a.u., k0 = 889 kbar, dk0 = 4.34 d2k0 = -0.008 emin = -93.45431
# a0 = 5.46651 Ang, k0 = 89.0 GPa, V0 = 275.59 (a.u.)^3, V0 = 40.84 A^3
#########################################################################
# Lat.Par E_calc E_fit E_diff Pressure Enthalpy
# a.u. Ry Ry Ry GPa Ry
#########################################################################
9.80000 -93.43086 -93.43086 0.00000 19.60 -93.11732
10.00000 -93.44578 -93.44578 -0.00000 10.67 -93.26445
10.20000 -93.45307 -93.45307 0.00000 3.67 -93.38679
10.40000 -93.45397 -93.45397 0.00000 -1.72 -93.48684
10.60000 -93.44963 -93.44962 -0.00000 -5.80 -93.56709
10.80000 -93.44097 -93.44098 0.00000 -8.82 -93.62990
11.00000 -93.42889 -93.42889 -0.00000 -10.99 -93.67754