# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f2a1b0f-a2d2-4330-8943-b42b9a3ed060/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 SrBr2 / Pnma (62) / materials id 567744](https://mdr.nims.go.jp/datasets/f2afd9db-134e-444a-9e63-d01eccc94e84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 = 298.158900     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 Sr Br   1.0    11.2329046399999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6869013400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7124104400000002 Sr Br   4   8Direct   0.8316608599999999  0.2500000000000000  0.1365586100000000   0.1683391400000000  0.7500000000000000  0.8634413900000000   0.3316608600000000  0.2500000000000000  0.3634413900000000   0.6683391400000001  0.7500000000000000  0.6365586100000000   0.3904338200000000  0.7500000000000000  0.6174697600000000   0.6095661800000001  0.2500000000000000  0.3825302400000000   0.1243999800000000  0.2500000000000000  0.6194479200000000   0.1095661800000000  0.2500000000000000  0.1174697600000000   0.6243999800000000  0.2500000000000000  0.8805520800000000   0.8756000200000000  0.7500000000000000  0.3805520800000000   0.8904338200000000  0.7500000000000000  0.8825302400000000   0.3756000200000000  0.7500000000000000  0.1194479200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     4     3 0.000 0.000 0.000