#
#  CHERRY -library of potentials for GULP
#
#  from M Cherry, M S Islam and C R A Catlow
#  J. Sol. State Chem. 118, 125-132 (1995)
#  Fitted to model a regular Perovskite structure
#  
#  and Ga-O from M S Khan, M S Islam and D R Bates
#  J Phys Chem B 102, 3099-3104 (1998)
#  where O shel should read -2.239, O core 0.239
#  Fitted to model LaGaO3
#
#  extended to include Ca(II), Ti(IV) and Fe(IV)
#  from G C Mather, M S Islam and F M Figueiredo
#  Adv Func Mater 17, 905-912 (2007), (which also
#  refers to Akhtar et al. for Ti and Lewis for Ca)
#  where O-O should read A=22764.0 and cutoff=15Angs
#
species
La  core   3.25 
La  shel  -0.25 
Cr  core   2.03 
Cr  shel   0.97 
Mn  core   0.00 
Mn  shel   3.00 
Fe3 core  -1.97 
Fe3 shel   4.97 
Co  core   0.96 
Co  shel   2.04 
Ga  core   0.00
Ga  shel   3.00
Ca  core  -1.135
Ca  shel   3.135
Ti  core  39.863
Ti  shel -35.863
Fe4 core  -1.97
Fe4 shel   5.97
O   core   0.24 
O   shel  -2.24 
buckingham
La  shel O shel  1545.21  0.3590  0.0  0.0 12.0
Cr  shel O shel  1690.90  0.3010  0.0  0.0 12.0
Mn  shel O shel  1267.50  0.3214  0.0  0.0 12.0
Fe3 shel O shel  1156.36  0.3299  0.0  0.0 12.0
Co  shel O shel  1329.82  0.3087  0.0  0.0 12.0
Ga  shel O shel  2901.12  0.2742  0.0  0.0 12.0
Ca  shel O shel  1340.18  0.3214  0.0  0.0 15.0
Ti  shel O shel   877.2   0.38096 0.0  0.0 15.0
Fe4 shel O shel  1540.0   0.3299  0.0  0.0 15.0
O   shel O shel 22764.3   0.1490 43.0  0.0 12.0
spring
La   145.0 
Cr    67.0 
Mn    95.0 
Fe3  304.7 
Co   196.3 
Ga 99999
Ca   110.2
Ti 65974.0
Fe4  304.7 
O    42.0