# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab2a5bd3-81f1-4c9b-9f14-74ecf4033f9e/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 PtI2 / P2_1/c (14) / materials id 28319](https://mdr.nims.go.jp/datasets/e97e55c8-805b-46e6-83c0-32edf2ede8dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 299.367900     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 = 299.367900     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 I Pt   1.0     6.7149519399999997    0.0000000000000000   -0.1538242300000000     0.0000000000000000    8.4646074900000006    0.0000000000000000    -1.6102069299999999    0.0000000000000000    6.6570364399999997 I Pt   8   4Direct   0.5377297200000000  0.1635076300000000  0.2531321100000000   0.4622702800000000  0.6635076300000000  0.2468678900000000   0.4622702800000000  0.8364923700000000  0.7468678900000000   0.5377297200000000  0.3364923700000000  0.7531321100000000   0.0131231900000000  0.0886591200000000  0.7711931800000000   0.9868768100000000  0.5886591200000000  0.7288068200000000   0.9868768100000000  0.9113408800000000  0.2288068200000000   0.0131231900000000  0.4113408800000000  0.2711931800000000   0.7610333200000000  0.3731560500000000  0.4967276300000000   0.2389666800000000  0.8731560500000000  0.0032723700000000   0.2389666800000000  0.6268439500000000  0.5032723700000000   0.7610333200000000  0.1268439500000000  0.9967276300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 299.367900     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     3 0.000 0.000 0.000