# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0cafbaf-f4a0-4baf-8841-62124bf4297e/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 696275](https://mdr.nims.go.jp/datasets/397f52e0-d452-4cb6-aa2b-9a9f0ce09047)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <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>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 Sn H N Cl   1.0    10.1050109300000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1050109300000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1050109300000006 Sn H N Cl   4  32   8  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3092075300000000  0.3092075300000000  0.1907924700000000   0.1907924700000000  0.1907924700000000  0.1907924700000000   0.1907924700000000  0.3092075300000000  0.3092075300000000   0.3092075300000000  0.1907924700000000  0.3092075300000000   0.1907924700000000  0.1907924700000000  0.8092075300000000   0.3092075300000000  0.3092075300000000  0.8092075300000000   0.3092075300000000  0.1907924700000000  0.6907924700000000   0.1907924700000000  0.3092075300000000  0.6907924700000000   0.3092075300000000  0.8092075300000000  0.6907924700000000   0.1907924700000000  0.6907924700000000  0.6907924700000000   0.1907924700000000  0.8092075300000000  0.8092075300000000   0.3092075300000000  0.6907924700000000  0.8092075300000000   0.1907924700000000  0.6907924700000000  0.3092075300000000   0.3092075300000000  0.8092075300000000  0.3092075300000000   0.3092075300000000  0.6907924700000000  0.1907924700000000   0.1907924700000000  0.8092075300000000  0.1907924700000000   0.8092075300000000  0.3092075300000000  0.6907924700000000   0.6907924700000000  0.1907924700000000  0.6907924700000000   0.6907924700000000  0.3092075300000000  0.8092075300000000   0.8092075300000000  0.1907924700000000  0.8092075300000000   0.6907924700000000  0.1907924700000000  0.3092075300000000   0.8092075300000000  0.3092075300000000  0.3092075300000000   0.8092075300000000  0.1907924700000000  0.1907924700000000   0.6907924700000000  0.3092075300000000  0.1907924700000000   0.8092075300000000  0.8092075300000000  0.1907924700000000   0.6907924700000000  0.6907924700000000  0.1907924700000000   0.6907924700000000  0.8092075300000000  0.3092075300000000   0.8092075300000000  0.6907924700000000  0.3092075300000000   0.6907924700000000  0.6907924700000000  0.8092075300000000   0.8092075300000000  0.8092075300000000  0.8092075300000000   0.8092075300000000  0.6907924700000000  0.6907924700000000   0.6907924700000000  0.8092075300000000  0.6907924700000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7586709500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2586709500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7413290500000000   0.2413290500000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2413290500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2586709500000000   0.7586709500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7586709500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2413290500000000   0.2413290500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7413290500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7586709500000000   0.2586709500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2586709500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2413290500000000   0.7413290500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2413290500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7586709500000000   0.2586709500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7586709500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7413290500000000   0.7413290500000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7413290500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2586709500000000vasp-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