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md conp conse qok nomod pres spat pot efg
ensemble npt
tau_thermostat  0.1 ps
tau_barostat  0.1 ps

temperature 1500.000000 K
pressure 0.000101 GPa

equilibration 10 ps
timestep 2 fs
production 50 ps
write 100
sample 100


title
GULP calculation from Materials Studio for Fe9826
end


cell
48.728800 48.728800 48.728800 90.000000 90.000000 90.000000

fractional
Fe1 core 0.000000 0.000000 0.000000 0.000000 1.000000 0.0 1 1 1
Fe1 core 0.029412 0.029412 0.029412 0.000000 1.000000 0.0 1 1 1

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