# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65687cb4-3d8b-437a-803e-d4c922e5a686/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 Th(TeI)2 / C2/m (12) / materials id 542180](https://mdr.nims.go.jp/datasets/77f6f8b8-522c-4d5f-917d-f5630a87074d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</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 = 321.497800     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 = 321.497800     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 Th Te I   1.0     7.5748990300000001    0.0000000000000000    0.2737055100000000     0.0000000000000000   14.2154697500000005    0.0000000000000000    -2.2952316599999998    0.0000000000000000    7.3389276399999996 Th Te I   4   8   8Direct   0.0000000000000000  0.1434752200000000  0.5000000000000000   0.5000000000000000  0.3565247800000000  0.5000000000000000   0.5000000000000000  0.6434752200000000  0.5000000000000000   0.0000000000000000  0.8565247800000000  0.5000000000000000   0.3984271700000000  0.5000000000000000  0.1679351900000000   0.1015728300000000  0.0000000000000000  0.8320648100000000   0.8324786700000000  0.5000000000000000  0.6062657300000001   0.6675213300000000  0.0000000000000000  0.3937342700000000   0.8984271699999999  0.0000000000000000  0.1679351900000000   0.6015728300000001  0.5000000000000000  0.8320648100000000   0.3324786700000000  0.0000000000000000  0.6062657300000001   0.1675213300000000  0.5000000000000000  0.3937342700000000   0.7507619300000000  0.2081642800000000  0.7512277900000000   0.2492380700000000  0.2081642800000000  0.2487722100000000   0.7492380700000000  0.2918357200000000  0.2487722100000000   0.2507619300000000  0.2918357200000000  0.7512277900000000   0.2507619300000000  0.7081642800000000  0.7512277900000000   0.7492380700000000  0.7081642800000000  0.2487722100000000   0.2492380700000000  0.7918357200000000  0.2487722100000000   0.7507619300000000  0.7918357200000000  0.7512277900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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     1     3 0.000 0.000 0.000