# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e704bfa-58c6-4180-ac6a-8957513203f9/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 HfTlCuS3 / Cmcm (63) / materials id 9396](https://mdr.nims.go.jp/datasets/762f53dd-8ad5-4865-8405-e77f5556cd07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 S Cu Hf Tl   1.0     3.6480829799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9226825000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6001765199999998 S Cu Hf Tl  12   4   4   4Direct   0.0000000000000000  0.3763933300000000  0.5487977399999999   0.5000000000000000  0.1236066700000000  0.4512022600000000   0.5000000000000000  0.1236066700000000  0.0487977400000000   0.0000000000000000  0.0628620500000000  0.7500000000000000   0.5000000000000000  0.4371379500000000  0.2500000000000000   0.0000000000000000  0.3763933300000000  0.9512022600000000   0.5000000000000000  0.8763933300000000  0.5487977399999999   0.0000000000000000  0.6236066700000000  0.4512022600000000   0.0000000000000000  0.6236066700000000  0.0487977400000000   0.5000000000000000  0.5628620500000000  0.7500000000000000   0.0000000000000000  0.9371379500000000  0.2500000000000000   0.5000000000000000  0.8763933300000000  0.9512022600000000   0.0000000000000000  0.4617036200000000  0.7500000000000000   0.5000000000000000  0.0382963800000000  0.2500000000000000   0.5000000000000000  0.9617036200000000  0.7500000000000000   0.0000000000000000  0.5382963800000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2544424300000000  0.2500000000000000   0.5000000000000000  0.2455575700000000  0.7500000000000000   0.5000000000000000  0.7544424300000000  0.2500000000000000   0.0000000000000000  0.7455575700000000  0.7500000000000000vasp-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     5     1     2 0.000 0.000 0.000