# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96a5eb52-a1b5-4c21-878f-f833bfb44cf1/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 AlCl3 / C2/m (12) / materials id 25469](https://mdr.nims.go.jp/datasets/99a18521-9d87-4782-9d26-d27de2191a2f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  96</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 = 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 Al Cl   1.0     5.9292560099999996    0.0000000000000000    0.0099736000000000     0.0000000000000000   10.2684556899999997    0.0000000000000000    -1.9155353500000001    0.0000000000000000    6.2284265300000001 Al Cl   4  12Direct   0.0000000000000000  0.1666265100000000  0.0000000000000000   0.0000000000000000  0.8333734900000001  0.0000000000000000   0.5000000000000000  0.6666265099999999  0.0000000000000000   0.5000000000000000  0.3333734900000000  0.0000000000000000   0.2907874700000000  0.5000000000000000  0.7866193299999999   0.7092125300000001  0.5000000000000000  0.2133806700000000   0.2479700300000000  0.6795192000000000  0.2130488400000000   0.7520299699999999  0.6795192000000000  0.7869511600000000   0.7520299699999999  0.3204808000000000  0.7869511600000000   0.2479700300000000  0.3204808000000000  0.2130488400000000   0.7907874699999999  0.0000000000000000  0.7866193299999999   0.2092125300000000  0.0000000000000000  0.2133806700000000   0.7479700300000001  0.1795192000000000  0.2130488400000000   0.2520299700000000  0.1795192000000000  0.7869511600000000   0.2520299700000000  0.8204808000000000  0.7869511600000000   0.7479700300000001  0.8204808000000000  0.2130488400000000vasp-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