# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1256681c-3910-4129-a31d-38945a788e90/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 SnICl / Pnma (62) / materials id 571146](https://mdr.nims.go.jp/datasets/ca064083-5dcf-4c36-a2b8-bfa8d8e53875)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl   1.0     8.2757521900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3166695199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9988693800000004 Sn I Cl   4   4   4Direct   0.6556825600000000  0.7500000000000000  0.1462556900000000   0.3443174400000000  0.2500000000000000  0.8537443100000000   0.1556825600000000  0.7500000000000000  0.3537443100000000   0.8443174400000000  0.2500000000000000  0.6462556900000000   0.9935841600000000  0.7500000000000000  0.8298018899999999   0.5064158400000001  0.2500000000000000  0.3298018900000000   0.4935841600000000  0.7500000000000000  0.6701981100000001   0.0064158400000000  0.2500000000000000  0.1701981100000000   0.6467742500000000  0.2500000000000000  0.9475682700000000   0.8532257500000000  0.7500000000000000  0.4475682700000000   0.1467742500000000  0.2500000000000000  0.5524317300000000   0.3532257500000000  0.7500000000000000  0.0524317300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     5     2 0.000 0.000 0.000