# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5fb9ad31-c5a5-4751-a63b-61374272ec82/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 Sm(HO)3 / P2_1/m (11) / materials id 625409](https://mdr.nims.go.jp/datasets/01cd0ee6-d2be-4f05-8f34-50a96e080bef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</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 Sm H O   1.0     6.3149720599999997    0.0000000000000000   -0.0332888500000000     0.0000000000000000    3.6087626199999998    0.0000000000000000    -3.1287257999999998    0.0000000000000000    5.4854023600000001 Sm H O   2   6   6Direct   0.8333269599999999  0.2500000000000000  0.6666611200000000   0.1666730400000000  0.7500000000000000  0.3333388800000000   0.7770112100000000  0.2500000000000000  0.1436948600000000   0.3562953000000000  0.2500000000000000  0.1333027800000000   0.3666904700000000  0.2500000000000000  0.7230264100000000   0.2229887900000000  0.7500000000000000  0.8563051400000000   0.6437047000000000  0.7500000000000000  0.8666972200000000   0.6333095300000000  0.7500000000000000  0.2769735900000000   0.8914641000000000  0.2500000000000000  0.0818130200000000   0.4181851800000000  0.2500000000000000  0.3096426300000000   0.1903547700000000  0.2500000000000000  0.6085498000000000   0.1085359000000000  0.7500000000000000  0.9181869800000000   0.5818148200000000  0.7500000000000000  0.6903573700000001   0.8096452300000000  0.7500000000000000  0.3914502000000000vasp-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     6     4 0.000 0.000 0.000