calculation (id: 34) for 14 Å tobermorite via LAMMPS * ERICA FF (id:25)

calculation id: 34

added on 2020-04-08 13:32:18.146329 by masood.valavi@epfl.ch


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forcefield
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results
type value unit error comment
lattice constant a 6.88 Å 0.022
angle gamma 123.2 ° 0.012
lattice constant c 27.92 Å 0.02
angle alpha 90.4 ° 0.0
angle beta 91.7 ° 0.0
lattice constant b 7.88 Å 0.0