# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66fe74fe-3629-4993-a09f-6011f09c3102/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 AlInI4 / P2_1/m (11) / materials id 571260](https://mdr.nims.go.jp/datasets/bbdf5e4e-534f-4459-b399-0ddc903a2e8a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 312.390000     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/POSCAR-unitcell Al In I   1.0     7.0252194599999997    0.0000000000000000   -0.0473944400000000     0.0000000000000000   11.4926921300000000    0.0000000000000000    -1.2554240200000000    0.0000000000000000   11.9541602299999994 Al In I   4   4  16Direct   0.2787278600000000  0.2500000000000000  0.5569408499999999   0.7212721400000000  0.7500000000000000  0.4430591500000000   0.0747008200000000  0.2500000000000000  0.0325601000000000   0.9252991800000000  0.7500000000000000  0.9674399000000000   0.9104931300000000  0.5187404600000001  0.6964886900000000   0.0895068700000000  0.4812595400000000  0.3035113100000000   0.0895068700000000  0.0187404600000000  0.3035113100000000   0.9104931300000000  0.9812595400000000  0.6964886900000000   0.3979257600000000  0.2500000000000000  0.3624262700000000   0.2778897500000000  0.0674489400000000  0.0635026400000000   0.9141114200000000  0.2500000000000000  0.5121613699999998   0.6094732700000001  0.5657991700000000  0.3389745300000000   0.9096586799999999  0.2500000000000000  0.8323677200000000   0.8273738900000001  0.2500000000000000  0.1740139600000000   0.2778897500000000  0.4325510600000000  0.0635026400000000   0.7221102500000001  0.9325510600000000  0.9364973599999999   0.6020742400000000  0.7500000000000000  0.6375737299999999   0.3905267300000000  0.4342008300000000  0.6610254700000000   0.6094732700000001  0.9342008300000000  0.3389745300000000   0.0858885800000000  0.7500000000000000  0.4878386300000000   0.0903413200000000  0.7500000000000000  0.1676322800000000   0.3905267300000000  0.0657991700000000  0.6610254700000000   0.7221102500000001  0.5674489400000000  0.9364973599999999   0.1726261100000000  0.7500000000000000  0.8259860400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     2 0.000 0.000 0.000