# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22b0eb08-97f8-4904-ba88-4940cf83f19a/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 K(SnSe2)2 / Cm (8) / materials id 28769](https://mdr.nims.go.jp/datasets/a55af975-e519-435a-8f94-de8225051c55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 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>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Se Sn   1.0     6.4410924600000001    0.0000000000000000    0.0043097100000000     0.0000000000000000   18.8702718199999993    0.0000000000000000    -0.7084578300000000    0.0000000000000000    7.3838609799999997 K Se Sn   4  16   8Direct   0.3048420300000000  0.3424108400000000  0.9633269200000000   0.8048420300000000  0.1575891600000000  0.9633269200000000   0.8048420300000000  0.8424108400000000  0.9633269200000000   0.3048420300000000  0.6575891600000000  0.9633269200000000   0.2117591600000000  0.3143890100000000  0.4686024100000000   0.7117591599999999  0.1856109900000000  0.4686024100000000   0.1428488500000000  0.5000000000000000  0.1172921200000000   0.1368357900000000  0.0992902300000000  0.3417697900000000   0.1253201900000000  0.5000000000000000  0.6706178800000000   0.7988893900000000  0.3375434000000000  0.8818002200000000   0.2988893900000000  0.1624566000000000  0.8818002200000000   0.6368357900000000  0.4007097700000000  0.3417697900000000   0.7117591599999999  0.8143890100000000  0.4686024100000000   0.2117591600000000  0.6856109900000000  0.4686024100000000   0.6428488500000000  0.0000000000000000  0.1172921200000000   0.6368357900000000  0.5992902300000000  0.3417697900000000   0.6253201900000001  0.0000000000000000  0.6706178800000000   0.2988893900000000  0.8375433999999999  0.8818002200000000   0.7988893900000000  0.6624566000000001  0.8818002200000000   0.1368357900000000  0.9007097700000000  0.3417697900000000   0.9118683800000000  0.5000000000000000  0.3712884500000000   0.3328864300000000  0.1883893500000000  0.5568569400000001   0.8328864300000001  0.3116106500000000  0.5568569400000001   0.8025369500000000  0.5000000000000000  0.8726890000000000   0.4118683800000000  0.0000000000000000  0.3712884500000000   0.8328864300000001  0.6883893500000000  0.5568569400000001   0.3328864300000000  0.8116106500000000  0.5568569400000001   0.3025369500000000  0.0000000000000000  0.8726890000000000vasp-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     3     1     3 0.000 0.000 0.000