# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d27d09a-e2ec-4d82-a52e-f59b3afca45c/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 SrTiO3 / P6_3/mmc (194) / materials id 776018](https://mdr.nims.go.jp/datasets/44a52a35-3a86-4c27-bd6d-17d3b4e1658c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  72</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 Sr Ti O   1.0     5.5606547800000001    0.0000000000000000    0.0000000000000000    -2.7803273900000001    4.8156683100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7199565700000008 Sr Ti O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.1045414800000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.3954585200000000   0.3333333300000000  0.6666666700000000  0.6045414800000000   0.3333333300000000  0.6666666700000000  0.8954585200000000   0.6666666700000000  0.3333333300000000  0.8466694000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.6533306000000000   0.3333333300000000  0.6666666700000000  0.1533306000000000   0.3333333300000000  0.6666666700000000  0.3466694000000000   0.3285893700000000  0.1642946800000000  0.9177798800000000   0.3285893700000000  0.1642946800000000  0.5822201200000000   0.5100364399999999  0.0200729000000000  0.7500000000000000   0.5100364399999999  0.4899635600000000  0.7500000000000000   0.8357053200000000  0.1642946800000000  0.9177798800000000   0.8357053200000000  0.1642946800000000  0.5822201200000000   0.9799271000000001  0.4899635600000000  0.7500000000000000   0.1642946800000000  0.3285893700000000  0.0822201200000000   0.1642946800000000  0.3285893700000000  0.4177798800000000   0.8357053200000000  0.6714106300000000  0.5822201200000000   0.8357053200000000  0.6714106300000000  0.9177798800000000   0.0200729000000000  0.5100364399999999  0.2500000000000000   0.4899635600000000  0.5100364399999999  0.2500000000000000   0.1642946800000000  0.8357053200000000  0.4177798800000000   0.1642946800000000  0.8357053200000000  0.0822201200000000   0.4899635600000000  0.9799271000000001  0.2500000000000000   0.6714106300000000  0.8357053200000000  0.4177798800000000   0.6714106300000000  0.8357053200000000  0.0822201200000000vasp-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     4     4     1 0.000 0.000 0.000