# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8a41eac-382f-47d6-b5f9-55361819def1/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 Th2S5 / Pbcn (60) / materials id 1666](https://mdr.nims.go.jp/datasets/faeacb68-1727-4767-bc3d-aa756e4d4df7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S Th   1.0     7.5143619900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1625269599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5307112700000003 S Th  20   8Direct   0.0000000000000000  0.2497215200000000  0.2500000000000000   0.5000000000000000  0.2502784800000000  0.7500000000000000   0.0000000000000000  0.7502784800000000  0.7500000000000000   0.5000000000000000  0.7497215200000000  0.2500000000000000   0.6362087199999999  0.6086401900000000  0.8871340000000000   0.1362087200000000  0.8913598100000000  0.1128660000000000   0.8637912800000001  0.8913598100000000  0.3871340000000000   0.3637912800000000  0.6086401900000000  0.6128660000000000   0.3637912800000000  0.3913598100000000  0.1128660000000000   0.8637912800000001  0.1086401900000000  0.8871340000000000   0.1362087200000000  0.1086401900000000  0.6128660000000000   0.6362087199999999  0.3913598100000000  0.3871340000000000   0.1021227800000000  0.6028275300000000  0.3523271800000000   0.6021227800000000  0.8971724700000000  0.6476728199999999   0.3978772200000000  0.8971724700000000  0.8523271800000000   0.8978772200000000  0.6028275300000000  0.1476728200000000   0.8978772200000000  0.3971724700000000  0.6476728199999999   0.3978772200000000  0.1028275300000000  0.3523271800000000   0.6021227800000000  0.1028275300000000  0.1476728200000000   0.1021227800000000  0.3971724700000000  0.8523271800000000   0.7639921800000000  0.1449358400000000  0.5152855000000001   0.2639921800000000  0.3550641600000000  0.4847145000000000   0.7360078200000000  0.3550641600000000  0.0152855000000000   0.2360078200000000  0.1449358400000000  0.9847145000000000   0.2360078200000000  0.8550641600000000  0.4847145000000000   0.7360078200000000  0.6449358400000000  0.5152855000000001   0.2639921800000000  0.6449358400000000  0.9847145000000000   0.7639921800000000  0.8550641600000000  0.0152855000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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