# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/427ec500-70b5-452e-98ea-ea165bbd2f09/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 AlSCl7 / Pc (7) / materials id 555805](https://mdr.nims.go.jp/datasets/8c9f0024-1346-4bba-9442-040906b8c653)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  84</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 S Cl   1.0     6.7611423799999999    0.0000000000000000    0.0566740700000000     0.0000000000000000    6.2493318100000002    0.0000000000000000    -3.0344357899999999    0.0000000000000000   12.1397666999999991 Al S Cl   2   2  14Direct   0.4575646500000000  0.5074485799999999  0.8525262200000000   0.4575646500000000  0.4925514200000000  0.3525262200000000   0.1183051900000000  0.9139846300000000  0.6963981500000000   0.1183051900000000  0.0860153700000000  0.1963981500000000   0.9396712100000000  0.3070673800000000  0.1021078800000000   0.1736320400000000  0.8898750600000001  0.0788150900000000   0.6969193100000000  0.6410026200000001  0.9777647400000000   0.9396712100000000  0.6929326200000000  0.6021078799999999   0.9072700800000000  0.0797799400000000  0.7528081700000000   0.6969193100000000  0.3589973800000000  0.4777647400000000   0.4813481900000000  0.8348117500000000  0.3516040000000000   0.1663455900000000  0.6006359700000000  0.8818525800000000   0.4813481900000000  0.1651882500000000  0.8516040000000000   0.1663455900000000  0.3993640300000000  0.3818525800000000   0.4672437100000000  0.3633359600000000  0.1940231600000000   0.1736320400000000  0.1101249400000000  0.5788150900000000   0.4672437100000000  0.6366640400000000  0.6940231600000000   0.9072700800000000  0.9202200600000000  0.2528081700000000vasp-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     3     2 0.000 0.000 0.000