# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8abdef09-08eb-471b-b672-5425c547556d/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 Pt3I8 / P4_12_12 (92) / materials id 28320](https://mdr.nims.go.jp/datasets/8d8f0dca-a17a-430d-9d2c-fd3682dd6080)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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/POSCAR-unitcell I Pt   1.0    11.6332243799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6332243799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7070924699999992 I Pt  32  12Direct   0.1253318900000000  0.3528489900000000  0.5023225600000000   0.8746681100000000  0.6471510100000000  0.0023225600000000   0.8528489900000000  0.3746681100000000  0.2523225600000000   0.1471510100000000  0.6253318900000000  0.7523225600000000   0.3528489900000000  0.1253318900000000  0.4976774400000000   0.3746681100000000  0.8528489900000000  0.7476774400000000   0.6253318900000000  0.1471510100000000  0.2476774400000000   0.6471510100000000  0.8746681100000000  0.9976774400000000   0.1219443000000000  0.8905764500000000  0.4694171600000000   0.8780557000000000  0.1094235500000000  0.9694171600000000   0.3905764500000000  0.3780557000000000  0.2194171600000000   0.6094235500000000  0.6219443000000000  0.7194171600000000   0.3758493000000000  0.0954965600000000  0.9813169300000000   0.4045034400000000  0.8758493000000001  0.2313169300000000   0.5954965600000000  0.1241507000000000  0.7313169300000000   0.6241506999999999  0.9045034400000000  0.4813169300000000   0.8758493000000001  0.4045034400000000  0.7686830700000000   0.1241507000000000  0.5954965600000000  0.2686830700000000   0.0954965600000000  0.3758493000000000  0.0186830700000000   0.9045034400000000  0.6241506999999999  0.5186830700000000   0.3883505000000000  0.6452109400000000  0.9948484700000000   0.8547890600000000  0.8883505000000000  0.2448484700000000   0.1452109400000000  0.1116495000000000  0.7448484700000000   0.6116495000000000  0.3547890600000000  0.4948484700000000   0.8883505000000000  0.8547890600000000  0.7551515300000000   0.1116495000000000  0.1452109400000000  0.2551515300000000   0.6452109400000000  0.3883505000000000  0.0051515300000000   0.3547890600000000  0.6116495000000000  0.5051515300000000   0.1094235500000000  0.8780557000000000  0.0305828400000000   0.6219443000000000  0.6094235500000000  0.2805828400000000   0.3780557000000000  0.3905764500000000  0.7805828400000000   0.8905764500000000  0.1219443000000000  0.5305828400000000   0.1303075900000000  0.6229687400000000  0.5107648900000000   0.8696924100000000  0.3770312600000000  0.0107648900000000   0.1229687400000000  0.3696924100000000  0.2607648900000000   0.8770312600000000  0.6303075899999999  0.7607648900000000   0.6229687400000000  0.1303075900000000  0.4892351100000000   0.3696924100000000  0.1229687400000000  0.7392351100000000   0.6303075899999999  0.8770312600000000  0.2392351100000000   0.3770312600000000  0.8696924100000000  0.9892351100000000   0.1211053700000000  0.1211053700000000  0.5000000000000000   0.3788946300000000  0.6211053700000000  0.7500000000000000   0.6211053700000000  0.3788946300000000  0.2500000000000000   0.8788946300000000  0.8788946300000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000