Fig. 3: Relative standard deviation (square root of the variance of the elastic modulus divided by the value of the mean) of B, G, E, and ν as a function of the number of data in block used to calculate the variance of \(\left\langle V\right\rangle\), \(\left\langle {{{\boldsymbol{\epsilon }}}}\right\rangle\) and \(\left\langle {{{\boldsymbol{\epsilon \epsilon }}}}\right\rangle\) (see Section Results “Elastic tensors and moduli from the strain fluctuations" and Section Methods), from the 600 K-NPT CP molecular dynamics of t-LGPS. | npj Computational Materials

Fig. 3: Relative standard deviation (square root of the variance of the elastic modulus divided by the value of the mean) of B, G, E, and ν as a function of the number of data in block used to calculate the variance of \(\left\langle V\right\rangle\), \(\left\langle {{{\boldsymbol{\epsilon }}}}\right\rangle\) and \(\left\langle {{{\boldsymbol{\epsilon \epsilon }}}}\right\rangle\) (see Section Results “Elastic tensors and moduli from the strain fluctuations" and Section Methods), from the 600 K-NPT CP molecular dynamics of t-LGPS.

From: Solids that are also liquids: elastic tensors of superionic materials

Fig. 3

Here, the first point on the right corresponds to four blocks, and the maximum number of blocks considered is 600. Based on this plot, we choose 47 blocks for the error block analysis of t-LGPS. Our choice is reported in the figure by the vertical dashed line (each block is ~4 ps long). Analogous plots for o-LGPS, t-LGPO, and o-LGPO are reported in Supplementary Figure 7.

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