# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21e12da8-f15f-4599-b228-6e458190c958/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 Sm2Th8O19 / P-4m2 (115) / materials id 676629](https://mdr.nims.go.jp/datasets/1c2e49e8-86d3-40a3-9d5d-26a871bdf550)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  32</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  76</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 Th O   1.0     3.9246393999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9246393999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.7225082699999987 Sm Th O   2   8  19Direct   0.5000000000000000  0.0000000000000000  0.4451564300000000   0.0000000000000000  0.5000000000000000  0.5548435700000001   0.5000000000000000  0.0000000000000000  0.6482785099999999   0.0000000000000000  0.5000000000000000  0.7488815600000001   0.5000000000000000  0.0000000000000000  0.8493384200000000   0.5000000000000000  0.0000000000000000  0.0502194700000000   0.0000000000000000  0.5000000000000000  0.9497805300000000   0.0000000000000000  0.5000000000000000  0.1506615800000000   0.0000000000000000  0.5000000000000000  0.3517214900000000   0.5000000000000000  0.0000000000000000  0.2511184400000000   0.5000000000000000  0.5000000000000000  0.8992586000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.1007414000000000   0.0000000000000000  0.0000000000000000  0.2000494900000000   0.5000000000000000  0.5000000000000000  0.3034944200000000   0.0000000000000000  0.0000000000000000  0.3972676200000000   0.5000000000000000  0.5000000000000000  0.4071295300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6027323800000000   0.5000000000000000  0.5000000000000000  0.5928704700000000   0.5000000000000000  0.5000000000000000  0.6965055800000000   0.0000000000000000  0.0000000000000000  0.7006552400000000   0.0000000000000000  0.0000000000000000  0.7999505099999999   0.5000000000000000  0.5000000000000000  0.7982629400000000   0.0000000000000000  0.0000000000000000  0.8998589500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1001410500000000   0.5000000000000000  0.5000000000000000  0.2017370600000000   0.0000000000000000  0.0000000000000000  0.2993447600000000vasp-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     5     5     1 0.000 0.000 0.000