# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc2eeab6-cf4a-4660-91ae-71644c2cc1c0/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 Ca3AlAs3 / Pnma (62) / materials id 17186](https://mdr.nims.go.jp/datasets/3bbdbc3a-6ade-42c3-a720-c17f189c53d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     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>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 Ca As   1.0    12.0966047000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1736667900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2264918199999997 Al Ca As   4  12  12Direct   0.9392674200000000  0.7500000000000000  0.7980406200000000   0.0607325800000000  0.2500000000000000  0.2019593800000000   0.5607325800000000  0.2500000000000000  0.2980406200000000   0.4392674200000000  0.7500000000000000  0.7019593800000000   0.8515269300000000  0.2500000000000000  0.0008235400000000   0.3515269300000000  0.2500000000000000  0.4991764600000000   0.1484730700000000  0.7500000000000000  0.9991764600000000   0.2277430500000000  0.7500000000000000  0.2868220800000000   0.4344948200000000  0.7500000000000000  0.1076490700000000   0.5655051799999999  0.2500000000000000  0.8923509300000000   0.9344948200000001  0.7500000000000000  0.3923509300000000   0.0655051800000000  0.2500000000000000  0.6076490700000000   0.2722569500000000  0.2500000000000000  0.7868220800000000   0.7277430499999999  0.7500000000000000  0.2131779200000000   0.7722569500000001  0.2500000000000000  0.7131779200000000   0.6484730700000000  0.7500000000000000  0.5008235400000001   0.4586891700000000  0.7500000000000000  0.3518760500000000   0.5413108300000000  0.2500000000000000  0.6481239500000000   0.9586891700000000  0.7500000000000000  0.1481239500000000   0.0413108300000000  0.2500000000000000  0.8518760500000000   0.3952276700000000  0.7500000000000000  0.8864851700000000   0.6047723300000001  0.2500000000000000  0.1135148300000000   0.8952276700000000  0.7500000000000000  0.6135148300000000   0.1047723300000000  0.2500000000000000  0.3864851700000000   0.2512823800000000  0.7500000000000000  0.6237001000000000   0.7487176200000000  0.2500000000000000  0.3762999000000000   0.7512823800000000  0.7500000000000000  0.8762999000000000   0.2487176200000000  0.2500000000000000  0.1237001000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     5     1 0.000 0.000 0.000