# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8df68152-2b69-4e85-a78e-397e4ebfee5f/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 GaSeBr7 / Pc (7) / materials id 23376](https://mdr.nims.go.jp/datasets/9424bbde-e495-4593-ace5-67149df67811)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  84</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 = 367.498300     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 = 367.498300     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 Ga Se Br   1.0     6.5203398999999997    0.0000000000000000    0.1398733400000000     0.0000000000000000    6.3845082399999997    0.0000000000000000    -3.1611449999999999    0.0000000000000000   14.5584322200000003 Ga Se Br   2   2  14Direct   0.6783872500000000  0.0085292700000000  0.5003477200000002   0.6783872500000000  0.9914707300000000  0.0003477200000000   0.9376885100000000  0.4233208900000000  0.6615339700000000   0.9376885100000000  0.5766791099999999  0.1615339700000000   0.7782416599999999  0.3784477300000000  0.2633355700000000   0.7782416599999999  0.6215522700000000  0.7633355700000000   0.0138293600000000  0.8565147700000000  0.0047317100000000   0.0138293600000000  0.1434852300000000  0.5047317099999999   0.5734292800000000  0.8633039400000000  0.1332548300000000   0.5734292800000000  0.1366960600000000  0.6332548300000000   0.4590542900000000  0.8594189999999999  0.8693074900000000   0.4590542900000000  0.1405810000000000  0.3693074900000000   0.6544070000000000  0.3557639000000000  0.9968229400000000   0.6544070000000000  0.6442361000000000  0.4968229400000000   0.2101925900000000  0.6500603800000000  0.6406982000000000   0.2101925900000000  0.3499396200000000  0.1406982000000000   0.1420200400000000  0.1917229500000000  0.7668375700000000   0.1420200400000000  0.8082770500000001  0.2668375700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1 0.000 0.000 0.000