# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d3c575e-eff6-4c17-8126-427fa506a149/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 KTiPS5 / C2/m (12) / materials id 560977](https://mdr.nims.go.jp/datasets/2e3eee8e-6e3a-4109-9e11-bada84d5606e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</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 = 336.295700     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 K Ti P S   1.0    17.5097376400000009    0.0000000000000000    0.0890816500000000     0.0000000000000000    7.0317059700000000    0.0000000000000000    -0.9320267800000001    0.0000000000000000    6.3365489000000004 K Ti P S   4   4   4  20Direct   0.2289346100000000  0.0000000000000000  0.2280390400000000   0.2710653900000000  0.5000000000000000  0.7719609600000000   0.7289346100000000  0.5000000000000000  0.2280390400000000   0.7710653900000000  0.0000000000000000  0.7719609600000000   0.5000000000000000  0.7230385500000001  0.0000000000000000   0.0000000000000000  0.7769614499999999  0.0000000000000000   0.0000000000000000  0.2230385500000000  0.0000000000000000   0.5000000000000000  0.2769614500000000  0.0000000000000000   0.1328050700000000  0.5000000000000000  0.2146987000000000   0.3671949300000000  0.0000000000000000  0.7853013000000000   0.6328050700000001  0.0000000000000000  0.2146987000000000   0.8671949300000000  0.5000000000000000  0.7853013000000000   0.4161723600000000  0.7649457000000000  0.6685177099999999   0.2522719300000000  0.0000000000000000  0.7383379700000000   0.0838276400000000  0.7350543000000000  0.3314822900000000   0.0856233900000000  0.5000000000000000  0.8976039800000000   0.0838276400000000  0.2649457000000000  0.3314822900000000   0.0619409400000000  0.0000000000000000  0.8255200499999999   0.4380590600000000  0.5000000000000000  0.1744799500000000   0.4143766100000000  0.0000000000000000  0.1023960200000000   0.4161723600000000  0.2350543000000000  0.6685177099999999   0.2477280700000000  0.5000000000000000  0.2616620300000000   0.9161723600000000  0.2649457000000000  0.6685177099999999   0.7522719300000000  0.5000000000000000  0.7383379700000000   0.5838276400000000  0.2350543000000000  0.3314822900000000   0.5856233900000001  0.0000000000000000  0.8976039800000000   0.5838276400000000  0.7649457000000000  0.3314822900000000   0.5619409399999999  0.5000000000000000  0.8255200499999999   0.9380590600000001  0.0000000000000000  0.1744799500000000   0.9143766100000000  0.5000000000000000  0.1023960200000000   0.9161723600000000  0.7350543000000000  0.6685177099999999   0.7477280700000000  0.0000000000000000  0.2616620300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     3     3 0.000 0.000 0.000