# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e80d7544-1b31-45db-af76-d138a39bb123/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 Sm4Se3O4 / Amm2 (38) / materials id 550117](https://mdr.nims.go.jp/datasets/14571890-2dca-42c3-95a9-62bcc4709763)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 O Se   1.0     8.3136038400000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9171372999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6258181900000004 Sm O Se   8   8   6Direct   0.2357212000000000  0.5000000000000000  0.1824737800000000   0.7642788000000000  0.5000000000000000  0.1824737800000000   0.5000000000000000  0.0000000000000000  0.0189785000000000   0.0000000000000000  0.0000000000000000  0.9991689700000000   0.2357212000000000  0.0000000000000000  0.6824737800000000   0.7642788000000000  0.0000000000000000  0.6824737800000000   0.5000000000000000  0.5000000000000000  0.5189785000000000   0.0000000000000000  0.5000000000000000  0.4991689700000000   0.5000000000000000  0.5000000000000000  0.1176977800000000   0.7566393400000000  0.0000000000000000  0.0869580700000000   0.0000000000000000  0.5000000000000000  0.0855001400000000   0.2433606600000000  0.0000000000000000  0.0869580700000000   0.5000000000000000  0.0000000000000000  0.6176977800000000   0.7566393400000000  0.5000000000000000  0.5869580700000000   0.0000000000000000  0.0000000000000000  0.5855001399999999   0.2433606600000000  0.5000000000000000  0.5869580700000000   0.0000000000000000  0.0000000000000000  0.3049637700000000   0.6479107800000000  0.0000000000000000  0.3586986600000000   0.3520892200000000  0.0000000000000000  0.3586986600000000   0.0000000000000000  0.5000000000000000  0.8049637700000000   0.6479107800000000  0.5000000000000000  0.8586986599999999   0.3520892200000000  0.5000000000000000  0.8586986599999999vasp-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     5     2 0.000 0.000 0.000