# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34eaaeaf-4ab5-4b5f-9ce6-e64c79dda39f/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 AuSeBr / Pnma (62) / materials id 27199](https://mdr.nims.go.jp/datasets/1486a9ef-7b4e-4603-bec4-d1aa3e519489)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     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 = 298.925900     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 Se Br Au   1.0     6.8434740600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7707108599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5296329899999996 Se Br Au   8   8   8Direct   0.0768279300000000  0.8801784800000000  0.6187393600000000   0.5768279300000000  0.6198215200000000  0.8812606400000000   0.9231720700000000  0.3801784800000000  0.3812606400000000   0.0768279300000000  0.6198215200000000  0.6187393600000000   0.5768279300000000  0.8801784800000000  0.8812606400000000   0.4231720700000000  0.3801784800000000  0.1187393600000000   0.9231720700000000  0.1198215200000000  0.3812606400000000   0.4231720700000000  0.1198215200000000  0.1187393600000000   0.4148944400000000  0.4009832900000000  0.6318985200000000   0.5851055600000000  0.9009832900000000  0.3681014800000000   0.0851055600000000  0.5990167100000000  0.1318985200000000   0.0851055600000000  0.9009832900000000  0.1318985200000000   0.9148944400000000  0.4009832900000000  0.8681014800000000   0.4148944400000000  0.0990167100000000  0.6318985200000000   0.9148944400000000  0.0990167100000000  0.8681014800000000   0.5851055600000000  0.5990167100000000  0.3681014800000000   0.8264531100000000  0.7500000000000000  0.7482829700000000   0.3264531100000000  0.7500000000000000  0.7517170300000000   0.6735468900000000  0.2500000000000000  0.2482829700000000   0.1735468900000000  0.2500000000000000  0.2517170300000000   0.0833123800000000  0.7500000000000000  0.3622212300000000   0.5833123800000000  0.7500000000000000  0.1377787700000000   0.4166876200000000  0.2500000000000000  0.8622212300000001   0.9166876200000000  0.2500000000000000  0.6377787699999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     2     3 0.000 0.000 0.000