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Crystal structure calculation method, crystal structure calculation program and crystal structure calculation device
Crystal structure calculation method, crystal structure calculation program and crystal structure calculation device
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机译：晶体结构计算方法，晶体结构计算程序和晶体结构计算装置
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摘要
PROBLEM TO BE SOLVED: To provide a crystal structure calculation method, a crystal structure calculation program and a crystal structure calculation device for calculating a crystal structure of a target substance with high accuracy. SOLUTION: An initial crystal structure of a target substance including a lattice vector variable indicating a basic lattice vector of a unit cell and an atomic position variable indicating a position vector of each atom in the unit cell is obtained with a lattice vector variable of the target substance and an atomic position. The free energy of the set of the changed lattice vector variable and atomic position variable is calculated by sequentially changing within the range of the direct product set with the variable, and the continuous subset of the direct product set that satisfies equation (1) is defined as the definition area. In the continuous function of free energy, the set of the lattice vector variable and the atomic position variable of the target substance is calculated based on whether or not the calculated free energy shows the minimum. [Selection diagram] Fig. 1
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