# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b4b3378-f16e-4359-806f-044dbe3dcf49/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 ScHO2 / Pnma (62) / materials id 625663](https://mdr.nims.go.jp/datasets/e1a02ca8-38ab-480d-b3b8-0a83d2299735)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Sc H O   1.0    10.2181120799999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.2014780100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7266773999999998 Sc H O   4   4   8Direct   0.8572262500000000  0.7500000000000000  0.9218844500000000   0.3572262500000000  0.7500000000000000  0.5781155499999999   0.1427737500000000  0.2500000000000000  0.0781155500000000   0.6427737499999999  0.2500000000000000  0.4218844500000000   0.0980665800000000  0.7500000000000000  0.6109804300000000   0.5980665800000000  0.7500000000000000  0.8890195700000000   0.9019334200000000  0.2500000000000000  0.3890195700000000   0.4019334200000000  0.2500000000000000  0.1109804300000000   0.1914482800000000  0.7500000000000000  0.3297737300000000   0.6914482800000000  0.7500000000000000  0.1702262700000000   0.8085517200000000  0.2500000000000000  0.6702262700000000   0.3085517200000000  0.2500000000000000  0.8297737300000000   0.0619782400000000  0.7500000000000000  0.8114628800000000   0.5619782400000000  0.7500000000000000  0.6885371200000000   0.9380217600000000  0.2500000000000000  0.1885371200000000   0.4380217600000000  0.2500000000000000  0.3114628800000000vasp-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     6     4 0.000 0.000 0.000