# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5541d15-1898-4036-bf21-009fe02041d7/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 ThSnI6 / P-31c (163) / materials id 28815](https://mdr.nims.go.jp/datasets/be35b419-8ce7-4817-9501-6d22e7796196)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 321.497800     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 = 321.497800     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 Sn I Th   1.0     7.5387827800000000    0.0000000000000000    0.0000000000000000    -3.7693913900000000    6.5287773900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8842811200000007 Sn I Th   2  12   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6503142100000000  0.9925453800000000  0.6255490200000000   0.0074546200000000  0.6577688300000000  0.6255490200000000   0.3496857900000000  0.3422311700000000  0.1255490200000000   0.6577688300000000  0.0074546200000000  0.1255490200000000   0.9925453800000000  0.6503142100000000  0.1255490200000000   0.6577688300000000  0.6503142100000000  0.3744509800000000   0.9925453800000000  0.3422311700000000  0.3744509800000000   0.3496857900000000  0.0074546200000000  0.3744509800000000   0.6503142100000000  0.6577688300000000  0.8744509800000000   0.3422311700000000  0.9925453800000000  0.8744509800000000   0.0074546200000000  0.3496857900000000  0.8744509800000000   0.3422311700000000  0.3496857900000000  0.6255490200000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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     3     1 0.000 0.000 0.000