# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2129a46b-0d0a-4902-b692-1213cb387c99/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 AlInCl4 / Pnma (62) / materials id 638061](https://mdr.nims.go.jp/datasets/4303a184-bbed-4390-847b-59e45b94637d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 = 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 In Cl   1.0    10.4331721000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9701749399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4092739099999996 Al In Cl   4   4  16Direct   0.5606002999999999  0.7500000000000000  0.8161010500000000   0.9393996999999999  0.2500000000000000  0.3161010500000000   0.4393997000000000  0.2500000000000000  0.1838989500000000   0.0606003000000000  0.7500000000000000  0.6838989500000000   0.7087348500000000  0.7500000000000000  0.2686609700000000   0.2087348500000000  0.7500000000000000  0.2313390300000000   0.2912651500000000  0.2500000000000000  0.7313390300000000   0.7912651500000000  0.2500000000000000  0.7686609700000000   0.4402116000000000  0.0007278200000000  0.3194953200000000   0.2642827100000000  0.2500000000000000  0.0633869900000000   0.9402116000000000  0.4992721800000000  0.1805046800000000   0.7357172900000000  0.7500000000000000  0.9366130100000000   0.0597884000000000  0.5007278200000000  0.8194953200000000   0.2357172900000000  0.7500000000000000  0.5633869899999999   0.0597884000000000  0.9992721800000000  0.8194953200000000   0.4402116000000000  0.4992721800000000  0.3194953200000000   0.3928160200000000  0.7500000000000000  0.9466287400000000   0.9402116000000000  0.0007278200000000  0.1805046800000000   0.1071839800000000  0.2500000000000000  0.4466287400000000   0.8928160200000000  0.7500000000000000  0.5533712600000000   0.6071839800000001  0.2500000000000000  0.0533712600000000   0.5597884000000000  0.9992721800000000  0.6805046800000000   0.5597884000000000  0.5007278200000000  0.6805046800000000   0.7642827100000000  0.2500000000000000  0.4366130100000000vasp-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     2     3     2 0.000 0.000 0.000