# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a712f81-e6de-48cd-8205-f998571e712c/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 Rb2Se3 / Cmc2_1 (36) / materials id 7447](https://mdr.nims.go.jp/datasets/6ca549a0-3e8e-48fd-b3fc-568030f90e30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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 Se Rb   1.0     7.6292675799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0303277499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7408378500000001 Se Rb  12   8Direct   0.7475646000000000  0.1669073300000000  0.3226469400000000   0.2524354000000000  0.8330926700000000  0.8226469400000000   0.2524354000000000  0.1669073300000000  0.3226469400000000   0.7475646000000000  0.8330926700000000  0.8226469400000000   0.0000000000000000  0.2875092800000000  0.0051605400000000   0.0000000000000000  0.7124907200000000  0.5051605400000000   0.2475646000000000  0.6669073300000000  0.3226469400000000   0.7524354000000000  0.3330926700000000  0.8226469400000000   0.7524354000000000  0.6669073300000000  0.3226469400000000   0.2475646000000000  0.3330926700000000  0.8226469400000000   0.5000000000000000  0.7875092800000000  0.0051605400000000   0.5000000000000000  0.2124907200000000  0.5051605400000000   0.0000000000000000  0.9175137400000000  0.1729385800000000   0.0000000000000000  0.0824862600000000  0.6729385800000001   0.0000000000000000  0.4066038200000000  0.4536070300000000   0.0000000000000000  0.5933961800000001  0.9536070300000000   0.5000000000000000  0.4175137400000000  0.1729385800000000   0.5000000000000000  0.5824862600000000  0.6729385800000001   0.5000000000000000  0.9066038199999999  0.4536070300000000   0.5000000000000000  0.0933961800000000  0.9536070300000000vasp-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     2     2 0.000 0.000 0.000