# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9eff4f3b-30d1-42e6-ab52-9b82412c6440/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 TiSO5 / Pnma (62) / materials id 554944](https://mdr.nims.go.jp/datasets/8b75d4e9-27f0-4343-a96e-5d04b4f16117)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Ti S O   1.0    11.1140074799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2580408600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5927209400000004 Ti S O   4   4  20Direct   0.5569439500000000  0.2500000000000000  0.8428640000000001   0.9430560500000000  0.7500000000000000  0.3428640000000000   0.0569439500000000  0.2500000000000000  0.6571359999999999   0.4430560500000000  0.7500000000000000  0.1571360000000000   0.3451550400000000  0.2500000000000000  0.4760360700000000   0.6548449599999999  0.7500000000000000  0.5239639300000001   0.1548449600000000  0.7500000000000000  0.9760360700000000   0.8451550400000000  0.2500000000000000  0.0239639300000000   0.4102116400000000  0.2500000000000000  0.6722192600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7149247599999999  0.2500000000000000  0.9767094100000000   0.9102116400000000  0.2500000000000000  0.8277807400000000   0.3734145400000000  0.0183712000000000  0.3627471200000000   0.8734145400000000  0.4816288000000000  0.1372528800000000   0.6265854600000000  0.9816288000000000  0.6372528800000000   0.5897883600000000  0.7500000000000000  0.3277807400000000   0.6265854600000000  0.5183712000000000  0.6372528800000000   0.2850752400000000  0.7500000000000000  0.0232905900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7850752400000001  0.7500000000000000  0.4767094100000000   0.0897883600000000  0.7500000000000000  0.1722192600000000   0.1265854600000000  0.5183712000000000  0.8627471200000000   0.8734145400000000  0.0183712000000000  0.1372528800000000   0.1265854600000000  0.9816288000000000  0.8627471200000000   0.3734145400000000  0.4816288000000000  0.3627471200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2149247600000000  0.2500000000000000  0.5232905900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     3 0.000 0.000 0.000