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Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005
https://doi.org/10.25950/c339ca32
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Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
KIM ID:
TD_942334626465_005
Extended KIM ID:
LatticeConstantHexagonalEnergy__TD_942334626465_005
Daniel Karls
Junhao Li
Daniel S. Karls
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OpenKIM
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DOI registered
September 1, 2019
via DataCite
Software published 2019 in
Open Knowledgebase of Interatomic Models (OpenKIM)
Software