# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c857be2-d79d-4e41-94f4-e0e8410bb3c1/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 In5Se5Br / Pmn2_1 (31) / materials id 510346](https://mdr.nims.go.jp/datasets/d7a97ac6-2732-4fa5-b04f-04214b6832f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  60</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 = 310.974300     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 Br Se   1.0     4.1056756400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2870555800000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0224099100000004 In Br Se  10   2  10Direct   0.0000000000000000  0.8953465500000000  0.4065377300000000   0.5000000000000000  0.1046534500000000  0.9065377300000000   0.5000000000000000  0.6037193400000000  0.5233381300000000   0.0000000000000000  0.3962806600000000  0.0233381300000000   0.5000000000000000  0.1954666900000000  0.3033499600000000   0.0000000000000000  0.8045333100000001  0.8033499600000000   0.5000000000000000  0.4795325200000000  0.2520244000000000   0.0000000000000000  0.5204674800000000  0.7520244000000000   0.5000000000000000  0.8558836599999999  0.1123478200000000   0.0000000000000000  0.1441163400000000  0.6123478200000000   0.0000000000000000  0.4067303000000000  0.4531142400000000   0.5000000000000000  0.5932697000000000  0.9531142400000000   0.5000000000000000  0.7102133500000001  0.3576230800000000   0.0000000000000000  0.2897866500000000  0.8576230800000000   0.5000000000000000  0.4168471600000000  0.6575788400000000   0.0000000000000000  0.5831528400000000  0.1575788400000000   0.0000000000000000  0.7737000500000000  0.5723355000000000   0.5000000000000000  0.2262999500000000  0.0723355000000000   0.5000000000000000  0.0739456700000000  0.4639135000000000   0.0000000000000000  0.9260543300000000  0.9639135000000000   0.0000000000000000  0.0339188800000000  0.2467567900000000   0.5000000000000000  0.9660811200000000  0.7467567900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     5     2     1 0.000 0.000 0.000