# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e7b7819-a2e5-4e4e-8efd-5105bcf4306d/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 CsNd5Se8 / I-4 (82) / materials id 38442](https://mdr.nims.go.jp/datasets/556835f5-5496-4eb2-897a-7d383323572a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  20</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  32</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 = 286.413400     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 = 286.413400     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 Cs Nd Se   1.0     9.0291598900000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0291598900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9119100499999995 Cs Nd Se   2  10  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2463946000000000  0.6331940300000001  0.8708754300000000   0.1331940300000000  0.2536054000000000  0.6291245700000000   0.7536054000000000  0.3668059700000000  0.8708754300000000   0.8668059700000000  0.7463946000000000  0.6291245700000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7463946000000000  0.1331940300000000  0.3708754300000000   0.6331940300000001  0.7536054000000000  0.1291245700000000   0.2536054000000000  0.8668059700000000  0.3708754300000000   0.3668059700000000  0.2463946000000000  0.1291245700000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8443371900000000  0.4148103400000000  0.5514868800000000   0.5746378900000000  0.6835069300000001  0.8141414200000000   0.9148103400000001  0.6556628099999999  0.9485131200000000   0.5851896599999999  0.8443371900000000  0.4485131200000000   0.9253621100000000  0.8164930699999999  0.3141414200000000   0.8164930699999999  0.0746378900000000  0.6858585800000000   0.6835069300000001  0.4253621100000000  0.1858585800000000   0.1556628100000000  0.5851896599999999  0.5514868800000000   0.3443371900000000  0.9148103400000001  0.0514868800000000   0.0746378900000000  0.1835069300000000  0.3141414200000000   0.4148103400000000  0.1556628100000000  0.4485131200000000   0.0851896600000000  0.3443371900000000  0.9485131200000000   0.4253621100000000  0.3164930700000000  0.8141414200000000   0.3164930700000000  0.5746378900000000  0.1858585800000000   0.1835069300000000  0.9253621100000000  0.6858585800000000   0.6556628099999999  0.0851896600000000  0.0514868800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2     2     2 0.000 0.000 0.000