# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/168549cd-02bc-485b-8b32-8dd809566fb7/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 SnBr2 / Pnma (62) / materials id 29862](https://mdr.nims.go.jp/datasets/a6bb67fb-9bb0-4fcc-b33b-0592988c51a2)

## 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>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</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 Br Sn   1.0     8.0465680699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1455621899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8110216000000001 Br Sn   8   4Direct   0.6789793100000000  0.2500000000000000  0.9539395800000000   0.3210206900000000  0.7500000000000000  0.0460604200000000   0.1789793100000000  0.2500000000000000  0.5460604200000000   0.8210206900000000  0.7500000000000000  0.4539395800000000   0.9770925900000000  0.2500000000000000  0.1975416700000000   0.0229074100000000  0.7500000000000000  0.8024583300000000   0.4770925900000000  0.2500000000000000  0.3024583300000000   0.5229074100000000  0.7500000000000000  0.6975416700000000   0.3620447900000000  0.2500000000000000  0.8422532800000000   0.6379552100000000  0.7500000000000000  0.1577467200000000   0.8620447900000000  0.2500000000000000  0.6577467200000000   0.1379552100000000  0.7500000000000000  0.3422532800000000vasp-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     2     5     2 0.000 0.000 0.000