# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c949e8bc-51e2-4d56-9f48-b8e52cf25f04/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 SmSeClO3 / Pnma (62) / materials id 554063](https://mdr.nims.go.jp/datasets/cccb6e66-3ec1-4f8e-951a-4fff9459420e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 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>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Se Cl O   1.0     7.2288844200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0875329000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9515471099999999 Sm Se Cl O   4   4   4  12Direct   0.6075359700000000  0.2500000000000000  0.5396368200000000   0.8924640300000000  0.7500000000000000  0.0396368200000000   0.3924640300000000  0.7500000000000000  0.4603631800000000   0.1075359700000000  0.2500000000000000  0.9603631800000000   0.2941544700000000  0.7500000000000000  0.8691102400000000   0.2058455300000000  0.2500000000000000  0.3691102400000000   0.7941544700000001  0.7500000000000000  0.6308897600000001   0.7058455299999999  0.2500000000000000  0.1308897600000000   0.0489492800000000  0.7500000000000000  0.3221316900000000   0.4510507200000000  0.2500000000000000  0.8221316900000000   0.9510507200000000  0.2500000000000000  0.6778683100000000   0.5489492800000000  0.7500000000000000  0.1778683100000000   0.3539680900000000  0.4259597200000000  0.4339154300000000   0.6460319100000000  0.5740402800000000  0.5660845700000000   0.2516650700000000  0.2500000000000000  0.1839005900000000   0.7483349300000000  0.7500000000000000  0.8160994100000000   0.1460319100000000  0.5740402800000000  0.9339154300000000   0.6460319100000000  0.9259597200000000  0.5660845700000000   0.8539680900000000  0.0740402800000000  0.0660845700000000   0.2483349300000000  0.7500000000000000  0.6839005899999999   0.1460319100000000  0.9259597200000000  0.9339154300000000   0.3539680900000000  0.0740402800000000  0.4339154300000000   0.8539680900000000  0.4259597200000000  0.0660845700000000   0.7516650700000000  0.2500000000000000  0.3160994100000000vasp-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     3     3     2 0.000 0.000 0.000