# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22b1b4aa-a55b-4458-acf0-81604e761935/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Rb2Se5 / P2_12_12_1 (19) / materials id 620372](https://mdr.nims.go.jp/datasets/ce50ec27-b298-4145-90a3-e9833316de5b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb Se   1.0     6.6586754399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1845655500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0395962599999997 Rb Se   8  20Direct   0.0867024800000000  0.2404090300000000  0.1612486100000000   0.1119291600000000  0.4154110400000000  0.5079652400000000   0.4132975200000000  0.7595909700000000  0.6612486100000000   0.3880708400000000  0.5845889600000000  0.0079652400000000   0.6119291600000001  0.0845889600000000  0.4920347600000000   0.8880708400000000  0.9154110400000000  0.9920347600000000   0.9132975200000000  0.7404090300000000  0.3387513900000000   0.5867024800000000  0.2595909700000000  0.8387513900000000   0.3965499900000000  0.0755716600000000  0.0149388300000000   0.9279699600000000  0.8741247900000000  0.6261098199999999   0.5246382300000000  0.8553197700000000  0.2016998800000000   0.4753617700000000  0.3553197700000000  0.2983001200000000   0.7455562900000000  0.3705455900000000  0.6505692199999999   0.5720300400000000  0.1258752100000000  0.1261098200000000   0.0921991200000000  0.7397336000000000  0.1642497600000000   0.0246382300000000  0.6446802300000001  0.7983001199999999   0.0720300400000000  0.3741247900000000  0.8738901800000000   0.6034500100000000  0.5755716600000000  0.4850611700000000   0.1034500100000000  0.9244283400000000  0.5149388300000000   0.5921991200000001  0.7602664000000000  0.8357502400000000   0.2455562900000000  0.1294544100000000  0.3494307800000000   0.4279699600000000  0.6258752100000000  0.3738901800000000   0.4078008800000000  0.2602664000000000  0.6642497600000000   0.9753617700000000  0.1446802300000000  0.7016998800000001   0.2544437100000000  0.8705455900000000  0.8494307800000001   0.9078008800000000  0.2397336000000000  0.3357502400000000   0.7544437100000000  0.6294544100000000  0.1505692200000000   0.8965499900000000  0.4244283400000000  0.9850611700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000