# Parameters taken from
# PhysRevLett-v64-p1955-y1990.pdf
# http://dx.doi.org/10.1103/PhysRevLett.64.1955

# Damped Dispersion
# =================
# In this work, the dispersion was not damped at short distances, hence B=0.
DAMPDISP:UNIT C6 electronvolt*angstrom**6
DAMPDISP:UNIT B 1/angstrom
DAMPDISP:UNIT VOL au
DAMPDISP:SCALE 1 1.0
DAMPDISP:SCALE 2 1.0
DAMPDISP:SCALE 3 1.0
# ------------------------------------------------------------------
# KEY            label0   label0  C6_AA             B_AA
# ------------------------------------------------------------------
DAMPDISP:CPARS        O        O  1.7500000000e+02  0.0000000000e+00
DAMPDISP:CPARS       Si        O  1.3353810000e+02  0.0000000000e+00
DAMPDISP:CPARS       Al        O  1.3056590000e+02  0.0000000000e+00
DAMPDISP:CPARS        P        O  1.9879300000e+01  0.0000000000e+00


# Exponential Repulsion
# =====================
EXPREP:UNIT A electronvolt
EXPREP:UNIT B 1/angstrom
EXPREP:SCALE 1 1.0
EXPREP:SCALE 2 1.0
EXPREP:SCALE 3 1.0
EXPREP:MIX A GEOMETRIC
EXPREP:MIX B ARITHMETIC
# ----------------------------------------------------------------
# KEY          label0   label1  A_AB              B_AB
# ----------------------------------------------------------------
EXPREP:CPARS        O        O  1.3887730000e+03  2.7600000000e+00
EXPREP:CPARS       Si        O  1.8003757200e+04  4.8731800000e+00
EXPREP:CPARS       Al        O  1.6008534500e+04  4.7966700000e+00
EXPREP:CPARS        P        O  9.0342080000e+03  5.1909800000e+00

# Fixed charges
# =============
FIXQ:UNIT Q0 e
FIXQ:UNIT P e
FIXQ:UNIT R angstrom
FIXQ:SCALE 1 1.0
FIXQ:SCALE 2 1.0
FIXQ:SCALE 3 1.0
FIXQ:DIELECTRIC 1.0
# Atomic parameters
# ----------------------------------------------------
# KEY        label  Q_0A              R_A
# ----------------------------------------------------
FIXQ:ATOM        O -1.2000000000e+00  0.0000000000e+00
FIXQ:ATOM       Si  2.4000000000e+00  0.0000000000e+00
FIXQ:ATOM       Al  1.4000000000e+00  0.0000000000e+00
FIXQ:ATOM        P  3.4000000000e+00  0.0000000000e+00
