# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39e9e6e9-dab1-43ba-9182-d4987aa9da4d/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 CsGaCl4 / Pnma (62) / materials id 608516](https://mdr.nims.go.jp/datasets/dbefa14b-1d7c-4f19-968c-fabd0f78d2cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Cs Ga Cl   1.0    11.6289718299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0352587900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4782049700000002 Cs Ga Cl   4   4  16Direct   0.3187840900000000  0.7500000000000000  0.6603020600000000   0.8187840900000000  0.7500000000000000  0.8396979400000000   0.1812159100000000  0.2500000000000000  0.1603020600000000   0.6812159099999999  0.2500000000000000  0.3396979400000000   0.9329616000000001  0.7500000000000000  0.3004155600000000   0.5670383999999999  0.2500000000000000  0.8004155600000000   0.0670384000000000  0.2500000000000000  0.6995844400000000   0.4329616000000000  0.7500000000000000  0.1995844400000000   0.2023762200000000  0.2500000000000000  0.5412239200000000   0.2976237800000000  0.7500000000000000  0.0412239200000000   0.3945503500000000  0.2500000000000000  0.8881825400000000   0.4114246600000000  0.4993802900000000  0.3342866100000000   0.6054496500000000  0.7500000000000000  0.1118174600000000   0.1054496500000000  0.7500000000000000  0.3881825400000000   0.8945503500000000  0.2500000000000000  0.6118174599999999   0.0885753400000000  0.5006197100000001  0.8342866100000000   0.4114246600000000  0.0006197100000000  0.3342866100000000   0.5885753400000000  0.5006197100000001  0.6657133900000001   0.9114246600000000  0.0006197100000000  0.1657133900000000   0.9114246600000000  0.4993802900000000  0.1657133900000000   0.7976237800000000  0.7500000000000000  0.4587760800000000   0.0885753400000000  0.9993802899999999  0.8342866100000000   0.5885753400000000  0.9993802899999999  0.6657133900000001   0.7023762200000000  0.2500000000000000  0.9587760800000000vasp-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