# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e72fcbfa-e59b-4076-b92e-c079946da885/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 IrCl3 / C2/m (12) / materials id 27666](https://mdr.nims.go.jp/datasets/a996cdd4-41f7-4334-9514-65e686a3cb29)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </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 Ir   1.0     6.0427550900000000    0.0000000000000000    0.0469839900000000     0.0000000000000000   10.4680212899999994    0.0000000000000000    -1.9049647100000000    0.0000000000000000    5.8623585199999999 Cl Ir  12   4Direct   0.7427180900000000  0.8240451000000000  0.2171896700000000   0.2572819100000000  0.8240451000000000  0.7828103300000000   0.7851639400000000  0.0000000000000000  0.7824520200000000   0.2148360600000000  0.0000000000000000  0.2175479800000000   0.7427180900000000  0.1759549000000000  0.2171896700000000   0.2572819100000000  0.1759549000000000  0.7828103300000000   0.2427180900000000  0.3240451000000000  0.2171896700000000   0.7572819100000000  0.3240451000000000  0.7828103300000000   0.2851639400000000  0.5000000000000000  0.7824520200000000   0.7148360600000000  0.5000000000000000  0.2175479800000000   0.2427180900000000  0.6759549000000000  0.2171896700000000   0.7572819100000000  0.6759549000000000  0.7828103300000000   0.5000000000000000  0.3333513900000000  0.0000000000000000   0.5000000000000000  0.6666486100000000  0.0000000000000000   0.0000000000000000  0.8333513900000000  0.0000000000000000   0.0000000000000000  0.1666486100000000  0.0000000000000000vasp-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     3     2     3 0.000 0.000 0.000