# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cd508de-baf9-4c4a-bae8-2a6c553be55d/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 LiAlCl4 / P2_1/c (14) / materials id 22983](https://mdr.nims.go.jp/datasets/af4dc1de-d222-4cba-93e3-ce9f3c6a18b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</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 = 648.744200     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 = 648.744200     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 Li Al Cl   1.0     6.9406603100000002    0.0000000000000000   -0.0389332600000000     0.0000000000000000    6.6701423999999996    0.0000000000000000    -0.6629327100000000    0.0000000000000000   12.7771147400000000 Li Al Cl   4   4  16Direct   0.8500598500000001  0.9772176700000000  0.6287348400000000   0.1499401500000000  0.4772176700000000  0.8712651600000000   0.1499401500000000  0.0227823300000000  0.3712651600000000   0.8500598500000001  0.5227823300000001  0.1287348400000000   0.2963109700000000  0.3378785800000000  0.1050038000000000   0.7036890300000000  0.8378785800000000  0.3949962000000000   0.7036890300000000  0.6621214200000001  0.8949962000000000   0.2963109700000000  0.1621214200000000  0.6050038000000000   0.3092923900000000  0.1873381800000000  0.9579958600000000   0.6907076100000000  0.6873381800000000  0.5420041400000000   0.6907076100000000  0.8126618200000000  0.0420041400000000   0.3092923900000000  0.3126618200000000  0.4579958600000000   0.1880549400000000  0.6345353499999999  0.0651716500000000   0.8119450600000000  0.1345353500000000  0.4348283500000000   0.8119450600000000  0.3654646500000000  0.9348283500000000   0.1880549400000000  0.8654646500000001  0.5651716500000000   0.0707162400000000  0.2111092100000000  0.1950643200000000   0.9292837600000000  0.7111092100000000  0.3049356800000000   0.9292837600000000  0.7888907900000000  0.8049356800000000   0.0707162400000000  0.2888907900000000  0.6950643200000000   0.5660268200000000  0.3411063200000000  0.1939755500000000   0.4339731800000000  0.8411063200000000  0.3060244500000000   0.4339731800000000  0.6588936800000000  0.8060244500000000   0.5660268200000000  0.1588936800000000  0.6939755500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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