Number of particles = 19
# (required) this must be the first line
A = 1.0 Angstrom (basic length-scale)
# (optional) basic length-scale: default A = 1.0 [Angstrom]
H0(1,1) = 5.624808 A
H0(1,2) = 0 A
H0(1,3) = 0 A
# (required) this is the supercell's 1st edge, in A
H0(2,1) = 0 A
H0(2,2) = 4.871227 A
H0(2,3) = 0 A
# (required) this is the supercell's 2nd edge, in A
H0(3,1) = 0 A
H0(3,2) = 0 A
H0(3,3) = 25 A
# (required) this is the supercell's 3rd edge, in A
Transform(1,1) = 1
Transform(1,2) = 0
Transform(1,3) = 0
Transform(2,1) = 0
Transform(2,2) = 1
Transform(2,3) = 0
Transform(3,1) = 0
Transform(3,2) = 0
Transform(3,3) = 1
# (optional) apply additional transformation on H0: H = H0 * Transform;
# default = Identity matrix.
eta(1,1) = 0
eta(1,2) = 0
eta(1,3) = 0
eta(2,2) = 0
eta(2,3) = 0
eta(3,3) = 0
# (optional) apply additional Lagrangian strain on H0:
# H = H0 * sqrt(Identity_matrix + 2 * eta);
# default = zero matrix.
# ENSUING ARE THE ATOMS, EACH ATOM DESCRIBED BY A ROW
# 1st entry is atomic mass in a.m.u.
# 2nd entry is the chemical symbol (max 2 chars)
# 3rd entry is reduced coordinate s1 (dimensionless)
# 4th entry is reduced coordinate s2 (dimensionless)
# 5th entry is reduced coordinate s3 (dimensionless)
# real coordinates x = s * H, x, s are 1x3 row vectors
# 6th entry is d(s1)/dt in basic rate-scale R
# 7th entry is d(s2)/dt in basic rate-scale R
# 8th entry is d(s3)/dt in basic rate-scale R
R = 1.0 [ns^-1]
# (optional) basic rate-scale: default R = 1.0 [ns^-1]
195.08 Pt 0 0 0 0 0 0
195.08 Pt .499999 0 0 0 0 0
195.08 Pt .25 .499999 0 0 0 0
195.08 Pt .750001 .499999 0 0 0 0
195.08 Pt .25 .166666 .091853 0 0 0
195.08 Pt .750001 .166666 .091853 0 0 0
195.08 Pt 0 .666666 .091853 0 0 0
195.08 Pt .499999 .666666 .091853 0 0 0
195.08 Pt .499918 .3338 .18223 0 0 0
195.08 Pt 8.9e-05 .333151 .183041 0 0 0
195.08 Pt .249449 .83409 .182319 0 0 0
195.08 Pt .750721 .834392 .182187 0 0 0
195.08 Pt .995851 .99696 .274588 0 0 0
195.08 Pt .498115 .001386 .274543 0 0 0
195.08 Pt .252309 .500794 .274549 0 0 0
195.08 Pt .746535 .500187 .274428 0 0 0
16 O .011021 .012649 .370861 0 0 0
1 H .184142 .987895 .370225 0 0 0
1 H .987623 .212578 .370448 0 0 0
# Analysis of this configuration:
#
# supercell volume = 684.9929149854 = 684.9929149854 A^3
# avg. atomic volume = 36.0522586834421 = 36.0522586834421 A^3
# atomic number density = 0.0277375131688843 = 0.0277375131688843 A^-3
# avg. mass density = 7.61014589208396 g/cm^3
#
# 19 mobile atoms,
# average velocity = ( 0 0 0 ),
# total kinetic energy = 0 = 0 [eV]
# avg. atomic kinetic energy = 0 = 0 [eV]
# = 0 [kJ/mol]
# MD temperature = 0 = 0 [K].
#
# -------------- Species Summary --------------
# Type Mass[amu] Count Abundance Wt. Pct.
# Pt 195.080 16 84.21% 99.43%
# O 16.000 1 5.26% 0.51%
# H 1.000 2 10.53% 0.06%
# ---------------------------------------------