# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a39749ce-4d78-4e9b-900b-bece79e20b41/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 SmAsO4 / P2_1/c (14) / materials id 754876](https://mdr.nims.go.jp/datasets/587083a0-0aaf-46b5-8676-d25b7128bec5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</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 As O   1.0     6.6225158200000003    0.0000000000000000   -0.0053118200000000     0.0000000000000000    7.0158949300000000    0.0000000000000000    -4.8261816800000004    0.0000000000000000    6.5817681500000003 Sm As O   4   4  16Direct   0.1874822700000000  0.1496726300000000  0.7805073600000000   0.8125177299999999  0.6496726300000000  0.7194926400000000   0.1874822700000000  0.3503273700000000  0.2805073600000000   0.8125177299999999  0.8503273700000000  0.2194926400000000   0.6894705300000000  0.1614293300000000  0.8018569900000000   0.3105294700000000  0.6614293300000000  0.6981430100000000   0.6894705300000000  0.3385706700000000  0.3018569900000000   0.3105294700000000  0.8385706700000000  0.1981430100000000   0.6464190500000000  0.1058871200000000  0.9818940300000000   0.6125220600000000  0.7116045200000001  0.8880921500000000   0.8940215000000000  0.3464151300000000  0.8948704300000000   0.1661153900000000  0.4936063200000000  0.7443690000000001   0.3874779400000000  0.2116045200000000  0.6119078499999999   0.8338846100000000  0.9936063200000000  0.7556309999999999   0.1059785000000000  0.8464151300000000  0.6051295700000000   0.3535809500000000  0.6058871200000000  0.5181059700000000   0.6464190500000000  0.3941128800000000  0.4818940300000000   0.8940215000000000  0.1535848700000000  0.3948704300000000   0.1661153900000000  0.0063936800000000  0.2443690000000000   0.6125220600000000  0.7883954800000000  0.3880921500000000   0.8338846100000000  0.5063936800000000  0.2556310000000000   0.1059785000000000  0.6535848700000000  0.1051295700000000   0.3874779400000000  0.2883954800000000  0.1119078500000000   0.3535809500000000  0.8941128800000000  0.0181059700000000vasp-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     3     3 0.000 0.000 0.000