# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5d1c302-1006-4ad0-b89f-5c176d39e214/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 BaCu4S3 / Pnma (62) / materials id 654109](https://mdr.nims.go.jp/datasets/b3676c28-6ff6-439f-a346-aa9702740f3f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <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>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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/POSCAR-unitcell Ba Cu S   1.0     9.9740394800000001   -0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8726079000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.2370428100000002 Ba Cu S   4  16  12Direct   0.2499929500000000  0.2500000000000000  0.5066626599999999   0.2500070500000000  0.7500000000000000  0.0066626600000000   0.7499929500000000  0.2500000000000000  0.9933373400000000   0.7500070500000000  0.7500000000000000  0.4933373400000000   0.8732491600000000  0.7500000000000000  0.2452622100000000   0.1266948600000000  0.7500000000000000  0.2547228800000000   0.6267508399999999  0.2500000000000000  0.7452622099999999   0.3732491600000000  0.7500000000000000  0.2547377900000000   0.5221554300000000  0.2500000000000000  0.3426085100000000   0.6266948600000000  0.7500000000000000  0.2452771200000000   0.9778124700000000  0.2500000000000000  0.3426069600000000   0.5221875300000001  0.7500000000000000  0.8426069600000000   0.0221875300000000  0.7500000000000000  0.6573930400000000   0.4778445700000000  0.7500000000000000  0.6573914900000000   0.1267508400000000  0.2500000000000000  0.7547377900000000   0.3733051400000000  0.2500000000000000  0.7547228800000000   0.9778445700000000  0.7500000000000000  0.8426085100000000   0.4778124700000000  0.2500000000000000  0.1573930400000000   0.8733051400000000  0.2500000000000000  0.7452771200000000   0.0221554300000000  0.2500000000000000  0.1573914900000000   0.7499865800000001  0.2500000000000000  0.3037253400000000   0.7500134199999999  0.7500000000000000  0.8037253400000000   0.4498224600000000  0.2500000000000000  0.9031756600000000   0.9498224600000000  0.2500000000000000  0.5968243400000000   0.2499865800000000  0.2500000000000000  0.1962746600000000   0.0501775400000000  0.7500000000000000  0.4031756600000000   0.9498082600000000  0.7500000000000000  0.0968189500000000   0.5501775400000000  0.7500000000000000  0.0968243400000000   0.4498082600000000  0.7500000000000000  0.4031810500000000   0.5501917400000000  0.2500000000000000  0.5968189500000001   0.0501917400000000  0.2500000000000000  0.9031810500000000   0.2500134200000000  0.7500000000000000  0.6962746600000000vasp-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     1 0.000 0.000 0.000