# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc196ada-f3e7-4fbb-8e0b-86087706a2b6/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 HBr / P2_12_12_1 (19) / materials id 32684](https://mdr.nims.go.jp/datasets/238d7e65-d2c1-4765-8ccb-b71927127cd4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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 H   1.0     5.1652297699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1287789100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2614417700000002 Br H   4   4Direct   0.7427480500000000  0.7507982400000000  0.7499851100000000   0.2572519500000000  0.2507982400000000  0.7500148900000000   0.2427480500000000  0.7492017600000000  0.2500148900000000   0.7572519500000000  0.2492017600000000  0.2499851100000000   0.4625632900000000  0.4603766700000000  0.7500409200000000   0.9625632900000000  0.0396233300000000  0.2499590800000000   0.0374367100000000  0.5396233300000000  0.2500409200000000   0.5374367099999999  0.9603766700000000  0.7499590800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     3     3     3 0.000 0.000 0.000