# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36de3559-d089-4252-a785-8bd8e4d16c62/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 As3Ir / Im-3 (204) / materials id 540912](https://mdr.nims.go.jp/datasets/4f1908be-fb8d-498c-8e25-ee3521ed19f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>    <rc><c>  24</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/POSCAR-unitcell Ir As   1.0     8.4807707699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4807707699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4807707699999995 Ir As   8  24Direct   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.3538774200000000  0.8476767300000000  0.5000000000000000   0.0000000000000000  0.1461225800000000  0.6523232700000000   0.1523232700000000  0.5000000000000000  0.3538774200000000   0.5000000000000000  0.3538774200000000  0.1523232700000000   0.3476767300000000  0.0000000000000000  0.1461225800000000   0.5000000000000000  0.3538774200000000  0.8476767300000000   0.8476767300000000  0.5000000000000000  0.3538774200000000   0.6523232700000000  0.0000000000000000  0.1461225800000000   0.0000000000000000  0.1461225800000000  0.3476767300000000   0.3538774200000000  0.1523232700000000  0.5000000000000000   0.1461225800000000  0.3476767300000000  0.0000000000000000   0.1461225800000000  0.6523232700000000  0.0000000000000000   0.8538774200000000  0.3476767300000000  0.0000000000000000   0.5000000000000000  0.6461225800000000  0.1523232700000000   0.6523232700000000  0.0000000000000000  0.8538774200000000   0.0000000000000000  0.8538774200000000  0.6523232700000000   0.8476767300000000  0.5000000000000000  0.6461225800000000   0.0000000000000000  0.8538774200000000  0.3476767300000000   0.3476767300000000  0.0000000000000000  0.8538774200000000   0.1523232700000000  0.5000000000000000  0.6461225800000000   0.5000000000000000  0.6461225800000000  0.8476767300000000   0.8538774200000000  0.6523232700000000  0.0000000000000000   0.6461225800000000  0.8476767300000000  0.5000000000000000   0.6461225800000000  0.1523232700000000  0.5000000000000000vasp-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     2     2 0.000 0.000 0.000