# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f29ed23-5865-49ff-b90b-3341daa9bc8d/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 SbBr3 / Pnma (62) / materials id 570005](https://mdr.nims.go.jp/datasets/2dd8d101-aa7b-4f06-8464-edd9baa8daad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 = 281.170500     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 = 281.170500     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 Sb Br   1.0     8.4184248700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2057725000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7491245500000003 Sb Br   4  12Direct   0.4739307400000000  0.2500000000000000  0.4952935600000000   0.0260692600000000  0.7500000000000000  0.9952935600000000   0.5260692600000000  0.7500000000000000  0.5047064400000000   0.9739307400000000  0.2500000000000000  0.0047064400000000   0.3244945600000000  0.9416122500000000  0.6355327000000000   0.0712645400000000  0.2500000000000000  0.6488217300000000   0.1755054400000000  0.0583877500000000  0.1355327000000000   0.1755054400000000  0.4416122500000000  0.1355327000000000   0.4287354600000000  0.7500000000000000  0.1488217300000000   0.9287354600000000  0.7500000000000000  0.3511782700000000   0.6755054400000000  0.0583877500000000  0.3644673000000000   0.8244945600000000  0.9416122500000000  0.8644673000000000   0.6755054400000000  0.4416122500000000  0.3644673000000000   0.8244945600000000  0.5583877500000001  0.8644673000000000   0.3244945600000000  0.5583877500000001  0.6355327000000000   0.5712645400000000  0.2500000000000000  0.8511782700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     3 0.000 0.000 0.000