# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/40ba767b-b46b-4ad5-87c7-be2ddc9a1b53/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 K2SnTe5 / I4/mcm (140) / materials id 28080](https://mdr.nims.go.jp/datasets/ee59fab9-5510-45e1-91cf-3c22a2bde23a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  80</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 Te   1.0     8.4103829000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4103829000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3499308100000000 K Sn Te   8   4  20Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.3164622900000000  0.1835377100000000  0.8635703299999999   0.1835377100000000  0.6835377100000000  0.8635703299999999   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6835377100000000  0.8164622900000000  0.8635703299999999   0.8164622900000000  0.3164622900000000  0.8635703299999999   0.6835377100000000  0.1835377100000000  0.6364296700000001   0.8164622900000000  0.6835377100000000  0.6364296700000001   0.1835377100000000  0.3164622900000000  0.6364296700000001   0.3164622900000000  0.8164622900000000  0.6364296700000001   0.8164622900000000  0.6835377100000000  0.3635703300000000   0.6835377100000000  0.1835377100000000  0.3635703300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1835377100000000  0.3164622900000000  0.3635703300000000   0.3164622900000000  0.8164622900000000  0.3635703300000000   0.1835377100000000  0.6835377100000000  0.1364296700000000   0.3164622900000000  0.1835377100000000  0.1364296700000000   0.6835377100000000  0.8164622900000000  0.1364296700000000   0.8164622900000000  0.3164622900000000  0.1364296700000000vasp-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