# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e0eaf54-ca8d-4805-8a32-bed6adde1086/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 InGaBr4 / P2/c (13) / materials id 541283](https://mdr.nims.go.jp/datasets/7d5cdb09-7d99-44b7-8016-6e592e98b5f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</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 In Ga Br   1.0     8.5693708900000001    0.0000000000000000   -0.1028700100000000     0.0000000000000000    7.3999107500000001    0.0000000000000000    -3.3451092199999999    0.0000000000000000   12.5879339100000003 In Ga Br   4   4  16Direct   0.0000000000000000  0.1113070200000000  0.2500000000000000   0.0000000000000000  0.8886929800000000  0.7500000000000000   0.5000000000000000  0.5847330200000000  0.2500000000000000   0.5000000000000000  0.4152669800000000  0.7500000000000000   0.7848571900000000  0.2855768000000000  0.5493621200000001   0.2151428100000000  0.2855768000000000  0.9506378800000000   0.2151428100000000  0.7144231999999999  0.4506378800000000   0.7848571900000000  0.7144231999999999  0.0493621200000000   0.3508277400000000  0.9257421800000000  0.3712397100000000   0.6491722600000001  0.9257421800000000  0.1287602900000000   0.6491722600000001  0.0742578200000000  0.6287602900000000   0.3508277400000000  0.0742578200000000  0.8712397100000000   0.2848841300000000  0.5767183800000000  0.9091062300000000   0.7151158700000000  0.5767183800000000  0.5908937700000000   0.7151158700000000  0.4232816200000000  0.0908937700000000   0.2848841300000000  0.4232816200000000  0.4091062300000000   0.7016181200000000  0.2432307400000000  0.3633457300000000   0.2983818800000000  0.2432307400000000  0.1366542700000000   0.2983818800000000  0.7567692600000000  0.6366542700000000   0.7016181200000000  0.7567692600000000  0.8633457300000000   0.9373851600000001  0.7697586700000000  0.3911509500000000   0.0626148400000000  0.7697586700000000  0.1088490500000000   0.0626148400000000  0.2302413300000000  0.6088490500000000   0.9373851600000001  0.2302413300000000  0.8911509500000000vasp-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     2     3     2 0.000 0.000 0.000