# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/150bf692-c729-49c4-980b-4ed35fac87d2/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 Ba(CuSe)2 / Pnma (62) / materials id 4473](https://mdr.nims.go.jp/datasets/f9df0b35-6967-4f3b-aabc-011f422b4839)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 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>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Ba   1.0     9.4058047899999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1562804900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6657184399999991 Cu Se Ba   8   8   4Direct   0.0793956000000000  0.2500000000000000  0.4574230000000000   0.9206044000000000  0.7500000000000000  0.5425770000000000   0.4206044000000000  0.7500000000000000  0.9574230000000000   0.5793956000000000  0.2500000000000000  0.0425770000000000   0.9461296700000000  0.7500000000000000  0.1140054100000000   0.0538703300000000  0.2500000000000000  0.8859945900000000   0.4461296700000000  0.7500000000000000  0.3859945900000000   0.5538703300000001  0.2500000000000000  0.6140054100000000   0.8430133700000000  0.2500000000000000  0.0397131000000000   0.1569866300000000  0.7500000000000000  0.9602869000000001   0.6569866300000000  0.7500000000000000  0.5397130999999999   0.3430133700000000  0.2500000000000000  0.4602869000000000   0.5255804800000000  0.7500000000000000  0.1681627100000000   0.4744195200000000  0.2500000000000000  0.8318372900000000   0.0255804800000000  0.7500000000000000  0.3318372900000000   0.9744195200000000  0.2500000000000000  0.6681627100000000   0.7570221800000000  0.7500000000000000  0.8241794900000000   0.2429778200000000  0.2500000000000000  0.1758205100000000   0.2570221800000000  0.7500000000000000  0.6758205100000000   0.7429778200000000  0.2500000000000000  0.3241794900000000vasp-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     5     2 0.000 0.000 0.000