# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62f8a2f1-8c8c-4aa4-b085-6d0528168613/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 CaInBr3 / Cmcm (63) / materials id 28534](https://mdr.nims.go.jp/datasets/68569c94-036d-4a23-8e36-42eec611db58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  72</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 = 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 Ca Br   1.0     4.1938960600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8136839699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6963435199999992 In Ca Br   4   4  12Direct   0.5000000000000000  0.2589673100000000  0.7500000000000000   0.0000000000000000  0.2410326900000000  0.2500000000000000   0.0000000000000000  0.7589673100000001  0.7500000000000000   0.5000000000000000  0.7410326899999999  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3625751800000000  0.4519860500000000   0.0000000000000000  0.1374248200000000  0.5480139500000001   0.0000000000000000  0.1374248200000000  0.9519860500000000   0.5000000000000000  0.3625751800000000  0.0480139500000000   0.0000000000000000  0.4297071800000000  0.7500000000000000   0.5000000000000000  0.0702928200000000  0.2500000000000000   0.0000000000000000  0.8625751800000000  0.4519860500000000   0.5000000000000000  0.6374248200000000  0.5480139500000001   0.5000000000000000  0.6374248200000000  0.9519860500000000   0.0000000000000000  0.8625751800000000  0.0480139500000000   0.5000000000000000  0.9297071800000000  0.7500000000000000   0.0000000000000000  0.5702928199999999  0.2500000000000000vasp-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     1     2 0.000 0.000 0.000