# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/37f27def-99a8-4210-83b4-4f5e0dbceef3/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 KSn2I5 / I4/mcm (140) / materials id 23534](https://mdr.nims.go.jp/datasets/a8feb944-2ccf-4ebd-a8c7-0894173370f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  80</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Sn I   1.0     8.6622993800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6622993800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3711729899999998 K Sn I   4   8  20Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.8364343900000000  0.6635656100000000  0.5000000000000000   0.3364343900000000  0.8364343900000000  0.5000000000000000   0.6635656100000000  0.1635656100000000  0.5000000000000000   0.1635656100000000  0.3364343900000000  0.5000000000000000   0.3364343900000000  0.1635656100000000  0.0000000000000000   0.8364343900000000  0.3364343900000000  0.0000000000000000   0.1635656100000000  0.6635656100000000  0.0000000000000000   0.6635656100000000  0.8364343900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3431858500000000  0.1568141500000000  0.3626440000000000   0.8431858500000000  0.3431858500000000  0.3626440000000000   0.1568141500000000  0.6568141500000000  0.3626440000000000   0.6568141500000000  0.1568141500000000  0.1373560000000000   0.3431858500000000  0.8431858500000000  0.1373560000000000   0.8431858500000000  0.6568141500000000  0.1373560000000000   0.1568141500000000  0.3431858500000000  0.1373560000000000   0.6568141500000000  0.8431858500000000  0.3626440000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8431858500000000  0.6568141500000000  0.8626440000000000   0.3431858500000000  0.8431858500000000  0.8626440000000000   0.6568141500000000  0.1568141500000000  0.8626440000000000   0.1568141500000000  0.6568141500000000  0.6373560000000000   0.8431858500000000  0.3431858500000000  0.6373560000000000   0.3431858500000000  0.1568141500000000  0.6373560000000000   0.6568141500000000  0.8431858500000000  0.6373560000000000   0.1568141500000000  0.3431858500000000  0.8626440000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     1 0.000 0.000 0.000