# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83fe0dee-04e7-4326-8892-4d0072741cd3/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 TbH2Br / R-3m (166) / materials id 642807](https://mdr.nims.go.jp/datasets/2309950c-4c98-4d2a-9427-050cdbbe910e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</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 = 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 Tb H Br   1.0     3.7196649399999999    0.0000000000000000    0.0000000000000000    -1.8598324700000000    3.2213243299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.6633200200000005 Tb H Br   6  12   6Direct   0.0000000000000000  0.0000000000000000  0.8850745400000000   0.3333333300000000  0.6666666700000000  0.7815921200000000   0.6666666700000000  0.3333333300000000  0.2184078800000000   0.0000000000000000  0.0000000000000000  0.1149254600000000   0.3333333300000000  0.6666666700000000  0.5517412100000000   0.6666666700000000  0.3333333300000000  0.4482587900000000   0.0000000000000000  0.0000000000000000  0.8129448200000000   0.3333333300000000  0.6666666700000000  0.8537218500000000   0.6666666700000000  0.3333333300000000  0.8781698000000000   0.6666666700000000  0.3333333300000000  0.7884968600000000   0.6666666700000000  0.3333333300000000  0.1462781500000000   0.0000000000000000  0.0000000000000000  0.1870551800000000   0.3333333300000000  0.6666666700000000  0.2115031400000000   0.3333333300000000  0.6666666700000000  0.1218302000000000   0.3333333300000000  0.6666666700000000  0.4796114800000000   0.6666666700000000  0.3333333300000000  0.5203885200000000   0.0000000000000000  0.0000000000000000  0.5448364700000000   0.0000000000000000  0.0000000000000000  0.4551635300000000   0.0000000000000000  0.0000000000000000  0.7191409300000000   0.3333333300000000  0.6666666700000000  0.9475257400000000   0.6666666700000000  0.3333333300000000  0.0524742600000000   0.0000000000000000  0.0000000000000000  0.2808590700000000   0.3333333300000000  0.6666666700000000  0.3858075900000000   0.6666666700000000  0.3333333300000000  0.6141924100000000vasp-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     6     6     1 0.000 0.000 0.000