# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9257679c-e65e-4300-b69c-4d3b139fccd3/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 PaCl5 / C2/c (15) / materials id 27436](https://mdr.nims.go.jp/datasets/e007ada1-dfec-4015-be17-b4e7a0a47f53)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pa</c><c>    231.03600000</c><c>     13.00000000</c><c>  PAW_PBE Pa 07Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl Pa   1.0     8.2913461900000005    0.0000000000000000   -0.0927629800000000     0.0000000000000000   11.8122205400000002    0.0000000000000000    -2.2221137199999998    0.0000000000000000    8.0517789000000004 Cl Pa  20   4Direct   0.5009149899999998  0.3755165100000000  0.0649414600000000   0.4990850100000000  0.3755165100000000  0.4350585400000000   0.5000000000000000  0.7791358700000000  0.2500000000000000   0.5000000000000000  0.2208641300000000  0.7500000000000000   0.3098625400000000  0.0601755700000000  0.3350188300000000   0.6901374600000000  0.0601755700000000  0.1649811700000000   0.6901374600000000  0.9398244300000000  0.6649811700000000   0.3098625400000000  0.9398244300000000  0.8350188300000000   0.5009149899999998  0.6244834900000000  0.5649414600000000   0.4990850100000000  0.6244834900000000  0.9350585400000000   0.0009149900000000  0.8755165100000000  0.0649414600000000   0.9990850100000001  0.8755165100000000  0.4350585400000000   0.0000000000000000  0.2791358700000000  0.2500000000000000   0.0000000000000000  0.7208641300000000  0.7500000000000000   0.8098625400000000  0.5601755700000000  0.3350188300000000   0.1901374600000000  0.5601755700000000  0.1649811700000000   0.1901374600000000  0.4398244300000000  0.6649811700000000   0.8098625400000000  0.4398244300000000  0.8350188300000000   0.0009149900000000  0.1244834900000000  0.5649414600000000   0.9990850100000001  0.1244834900000000  0.9350585400000000   0.5000000000000000  0.4317243600000000  0.7500000000000000   0.5000000000000000  0.5682756400000000  0.2500000000000000   0.0000000000000000  0.9317243600000000  0.7500000000000000   0.0000000000000000  0.0682756400000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     2 0.000 0.000 0.000