# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27a245f2-7c7c-4640-be84-269e786c8ef5/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 TeAuI / P2_1/c (14) / materials id 27741](https://mdr.nims.go.jp/datasets/2926d3b0-54bb-47c2-9eb2-c464afb35440)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 = 298.925900     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 = 298.925900     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 Au Te I   1.0     7.1648827099999997    0.0000000000000000   -0.1732903600000000     0.0000000000000000    7.6742819799999999    0.0000000000000000    -1.8440840300000001    0.0000000000000000    7.0802592899999999 Au Te I   4   4   4Direct   0.5352976000000000  0.1365009400000000  0.7687755300000000   0.4647024000000000  0.6365009400000000  0.7312244700000000   0.4647024000000000  0.8634990600000000  0.2312244700000000   0.5352976000000000  0.3634990600000000  0.2687755300000000   0.3248350500000000  0.1384476100000000  0.0138750700000000   0.6751649500000000  0.6384476100000001  0.4861249300000000   0.6751649500000000  0.8615523899999999  0.9861249300000000   0.3248350500000000  0.3615523900000000  0.5138750700000000   0.8227035500000000  0.0773818900000000  0.6072073300000000   0.1772964500000000  0.5773818900000001  0.8927926700000000   0.1772964500000000  0.9226181100000000  0.3927926700000000   0.8227035500000000  0.4226181100000000  0.1072073300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     3     3 0.000 0.000 0.000