# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f546d067-7a2d-4bc0-8b28-89a4399af481/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 SnH8(NCl3)2 / Fm-3m (225) / materials id 23763](https://mdr.nims.go.jp/datasets/d511613d-b422-446a-a1e5-5d6c6ecd8121)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</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 = 520.000000     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 H N Cl Sn   1.0     9.9218051400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9218051400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9218051400000000 H N Cl Sn  32   8  24   4Direct   0.1896125100000000  0.1896125100000000  0.3103874900000000   0.8103874900000000  0.6896125100000000  0.8103874900000000   0.6896125100000000  0.8103874900000000  0.8103874900000000   0.6896125100000000  0.6896125100000000  0.6896125100000000   0.3103874900000000  0.1896125100000000  0.1896125100000000   0.3103874900000000  0.3103874900000000  0.3103874900000000   0.1896125100000000  0.3103874900000000  0.1896125100000000   0.8103874900000000  0.8103874900000000  0.6896125100000000   0.1896125100000000  0.6896125100000000  0.8103874900000000   0.8103874900000000  0.1896125100000000  0.3103874900000000   0.6896125100000000  0.3103874900000000  0.3103874900000000   0.6896125100000000  0.1896125100000000  0.1896125100000000   0.3103874900000000  0.6896125100000000  0.6896125100000000   0.3103874900000000  0.8103874900000000  0.8103874900000000   0.1896125100000000  0.8103874900000000  0.6896125100000000   0.8103874900000000  0.3103874900000000  0.1896125100000000   0.6896125100000000  0.1896125100000000  0.8103874900000000   0.3103874900000000  0.6896125100000000  0.3103874900000000   0.1896125100000000  0.8103874900000000  0.3103874900000000   0.1896125100000000  0.6896125100000000  0.1896125100000000   0.8103874900000000  0.1896125100000000  0.6896125100000000   0.8103874900000000  0.3103874900000000  0.8103874900000000   0.6896125100000000  0.3103874900000000  0.6896125100000000   0.3103874900000000  0.8103874900000000  0.1896125100000000   0.6896125100000000  0.6896125100000000  0.3103874900000000   0.3103874900000000  0.1896125100000000  0.8103874900000000   0.1896125100000000  0.3103874900000000  0.8103874900000000   0.1896125100000000  0.1896125100000000  0.6896125100000000   0.8103874900000000  0.6896125100000000  0.1896125100000000   0.8103874900000000  0.8103874900000000  0.3103874900000000   0.6896125100000000  0.8103874900000000  0.1896125100000000   0.3103874900000000  0.3103874900000000  0.6896125100000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.2535092300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7464907700000001   0.5000000000000000  0.0000000000000000  0.2535092300000000   0.7535092300000000  0.0000000000000000  0.0000000000000000   0.2464907700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7464907700000001  0.0000000000000000   0.5000000000000000  0.7535092300000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2464907700000000   0.5000000000000000  0.5000000000000000  0.7535092300000000   0.7535092300000000  0.5000000000000000  0.5000000000000000   0.2464907700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2464907700000000  0.5000000000000000   0.0000000000000000  0.2535092300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2464907700000000   0.0000000000000000  0.0000000000000000  0.7535092300000000   0.2535092300000000  0.0000000000000000  0.5000000000000000   0.7464907700000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7464907700000001  0.5000000000000000   0.0000000000000000  0.7535092300000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7464907700000001   0.0000000000000000  0.5000000000000000  0.2535092300000000   0.2535092300000000  0.5000000000000000  0.0000000000000000   0.7464907700000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2464907700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000