# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef9623d4-36c6-40d6-9ece-1bf2b20e5796/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 RbSm2Ag3Se5 / Cmcm (63) / materials id 18710](https://mdr.nims.go.jp/datasets/7b8b0d96-5934-48c3-9651-01bb6e6fb6e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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/POSCAR-unitcell Se Rb Ag Sm   1.0     4.2987219200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.0250438200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2428990199999994 Se Rb Ag Sm  20   4  12   8Direct   0.0000000000000000  0.3227131700000000  0.0731605300000000   0.0000000000000000  0.0609877600000000  0.3788217900000000   0.5000000000000000  0.1772868300000000  0.9268394700000000   0.5000000000000000  0.1772868300000000  0.5731605300000000   0.0000000000000000  0.3227131700000000  0.4268394700000000   0.0000000000000000  0.2407812800000000  0.7500000000000000   0.5000000000000000  0.2592187200000000  0.2500000000000000   0.0000000000000000  0.0609877600000000  0.1211782100000000   0.5000000000000000  0.4390122400000000  0.8788217900000000   0.5000000000000000  0.4390122400000000  0.6211782100000001   0.5000000000000000  0.8227131700000000  0.0731605300000000   0.5000000000000000  0.5609877599999999  0.3788217900000000   0.0000000000000000  0.6772868300000000  0.9268394700000000   0.0000000000000000  0.6772868300000000  0.5731605300000000   0.5000000000000000  0.8227131700000000  0.4268394700000000   0.5000000000000000  0.7407812800000000  0.7500000000000000   0.0000000000000000  0.7592187200000000  0.2500000000000000   0.5000000000000000  0.5609877599999999  0.1211782100000000   0.0000000000000000  0.9390122400000001  0.8788217900000000   0.0000000000000000  0.9390122400000001  0.6211782100000001   0.5000000000000000  0.0620466800000000  0.7500000000000000   0.0000000000000000  0.4379533200000000  0.2500000000000000   0.0000000000000000  0.5620466800000000  0.7500000000000000   0.5000000000000000  0.9379533200000000  0.2500000000000000   0.5000000000000000  0.4118201600000000  0.4669431400000000   0.5000000000000000  0.4118201600000000  0.0330568600000000   0.0000000000000000  0.0881798400000000  0.9669431400000000   0.5000000000000000  0.3379759200000000  0.7500000000000000   0.0000000000000000  0.1620240800000000  0.2500000000000000   0.0000000000000000  0.0881798400000000  0.5330568600000001   0.0000000000000000  0.9118201600000000  0.4669431400000000   0.0000000000000000  0.9118201600000000  0.0330568600000000   0.5000000000000000  0.5881798400000000  0.9669431400000000   0.0000000000000000  0.8379759200000000  0.7500000000000000   0.5000000000000000  0.6620240800000000  0.2500000000000000   0.5000000000000000  0.5881798400000000  0.5330568600000001   0.5000000000000000  0.1897184200000000  0.4051594200000000   0.5000000000000000  0.1897184200000000  0.0948405800000000   0.0000000000000000  0.3102815800000000  0.9051594200000000   0.0000000000000000  0.3102815800000000  0.5948405800000001   0.0000000000000000  0.6897184199999999  0.4051594200000000   0.0000000000000000  0.6897184199999999  0.0948405800000000   0.5000000000000000  0.8102815800000001  0.9051594200000000   0.5000000000000000  0.8102815800000001  0.5948405800000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     5     1     1 0.000 0.000 0.000