# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33e4f517-66c5-4bb6-ae0d-c58cebc1f1d6/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 AgTe3I / Pmna (53) / materials id 570431](https://mdr.nims.go.jp/datasets/9fd9665f-1fa3-43e1-b181-01e4cb1b3e5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</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 = 387.224500     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 = 387.224500     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 Ag Te I   1.0    16.0887426100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6214160299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7221489299999995 Ag Te I   4  12   4Direct   0.2500000000000000  0.2954791600000000  0.7500000000000000   0.7500000000000000  0.2954791600000000  0.7500000000000000   0.2500000000000000  0.7045208400000000  0.2500000000000000   0.7500000000000000  0.7045208400000000  0.2500000000000000   0.0000000000000000  0.3642072900000000  0.7116228900000000   0.1268192800000000  0.6507739900000000  0.8610785900000000   0.5000000000000000  0.3642072900000000  0.7883771100000000   0.8731807200000000  0.3492260100000000  0.1389214100000000   0.5000000000000000  0.6357927100000000  0.2116228900000000   0.3731807200000000  0.6507739900000000  0.6389214100000000   0.3731807200000000  0.3492260100000000  0.3610785900000000   0.0000000000000000  0.6357927100000000  0.2883771100000000   0.1268192800000000  0.3492260100000000  0.1389214100000000   0.8731807200000000  0.6507739900000000  0.8610785900000000   0.6268192800000000  0.3492260100000000  0.3610785900000000   0.6268192800000000  0.6507739900000000  0.6389214100000000   0.6728904300000000  0.0000000000000000  0.0000000000000000   0.8271095700000000  0.0000000000000000  0.5000000000000000   0.1728904300000000  0.0000000000000000  0.5000000000000000   0.3271095700000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1     4     2 0.000 0.000 0.000