# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52417fac-fdd6-4b7c-b384-36fdfc6c2dc4/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 Cu3SbSe3 / Pnma (62) / materials id 29476](https://mdr.nims.go.jp/datasets/62d6d565-f615-4738-b5b1-984ee9da0f39)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Cu Se Sb   1.0     7.9299658099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4931050799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6592777700000001 Cu Se Sb  12  12   4Direct   0.7015725200000000  0.2500000000000000  0.0471130600000000   0.7984274800000000  0.7500000000000000  0.5471130600000000   0.2984274800000000  0.7500000000000000  0.9528869400000000   0.2015725200000000  0.2500000000000000  0.4528869400000000   0.1040664100000000  0.0521762200000000  0.2689675100000000   0.3959335900000000  0.9478237800000000  0.7689675100000000   0.6040664099999999  0.4478237800000000  0.2310324900000000   0.8959335900000001  0.5521762200000000  0.7310324900000000   0.8959335900000001  0.9478237800000000  0.7310324900000000   0.6040664099999999  0.0521762200000000  0.2310324900000000   0.3959335900000000  0.5521762200000000  0.7689675100000000   0.1040664100000000  0.4478237800000000  0.2689675100000000   0.8450149800000000  0.9433292800000000  0.3475607800000000   0.6549850200000000  0.0566707200000000  0.8475607800000000   0.1549850200000000  0.4433292800000000  0.6524392200000000   0.3450149800000000  0.5566707200000001  0.1524392200000000   0.0012556400000000  0.2500000000000000  0.1409212500000000   0.4987443600000000  0.7500000000000000  0.6409212500000000   0.5012556400000000  0.2500000000000000  0.3590787500000000   0.9987443600000000  0.7500000000000000  0.8590787500000000   0.1549850200000000  0.0566707200000000  0.6524392200000000   0.3450149800000000  0.9433292800000000  0.1524392200000000   0.6549850200000000  0.4433292800000000  0.8475607800000000   0.8450149800000000  0.5566707200000001  0.3475607800000000   0.7468657000000001  0.7500000000000000  0.1129120700000000   0.7531343000000000  0.2500000000000000  0.6129120699999999   0.2468657000000000  0.7500000000000000  0.3870879300000000   0.2531343000000000  0.2500000000000000  0.8870879300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3 0.000 0.000 0.000