# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92ea5f5a-4d85-4c37-a585-659a96895871/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 SmAl3(PbO4)2 / Pn-3m (224) / materials id 21567](https://mdr.nims.go.jp/datasets/985adca8-a954-4841-917d-b74e775cb788)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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/POSCAR-unitcell O Al Sm Pb   1.0     9.4996702400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4996702400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4996702400000004 O Al Sm Pb  32  12   4   8Direct   0.5145280100000000  0.1587551400000000  0.1587551400000000   0.5145280100000000  0.8412448600000000  0.8412448600000000   0.1587551400000000  0.1587551400000000  0.5145280100000000   0.8412448600000000  0.1587551400000000  0.4854719900000000   0.1587551400000000  0.5145280100000000  0.1587551400000000   0.8412448600000000  0.4854719900000000  0.1587551400000000   0.0145280100000000  0.6587551400000000  0.3412448600000000   0.0145280100000000  0.3412448600000000  0.6587551400000000   0.9854719900000000  0.6587551400000000  0.6587551400000000   0.3412448600000000  0.6587551400000000  0.0145280100000000   0.6587551400000000  0.9854719900000000  0.6587551400000000   0.6587551400000000  0.0145280100000000  0.3412448600000000   0.6587551400000000  0.3412448600000000  0.0145280100000000   0.3412448600000000  0.0145280100000000  0.6587551400000000   0.6587551400000000  0.6587551400000000  0.9854719900000000   0.3412448600000000  0.3412448600000000  0.9854719900000000   0.3412448600000000  0.9854719900000000  0.3412448600000000   0.8412448600000000  0.5145280100000000  0.8412448600000000   0.1587551400000000  0.4854719900000000  0.8412448600000000   0.1587551400000000  0.8412448600000000  0.4854719900000000   0.8412448600000000  0.8412448600000000  0.5145280100000000   0.4854719900000000  0.8412448600000000  0.1587551400000000   0.4854719900000000  0.1587551400000000  0.8412448600000000   0.9854719900000000  0.3412448600000000  0.3412448600000000   0.6100991200000000  0.6100991200000000  0.6100991200000000   0.1100991200000000  0.8899008800000000  0.1100991200000000   0.1100991200000000  0.1100991200000000  0.8899008800000000   0.8899008800000000  0.1100991200000000  0.1100991200000000   0.3899008800000000  0.3899008800000000  0.6100991200000000   0.6100991200000000  0.3899008800000000  0.3899008800000000   0.3899008800000000  0.6100991200000000  0.3899008800000000   0.8899008800000000  0.8899008800000000  0.8899008800000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.3666878300000000  0.3666878300000000  0.3666878300000000   0.8666878300000000  0.1333121700000000  0.8666878300000000   0.1333121700000000  0.8666878300000000  0.8666878300000000   0.8666878300000000  0.8666878300000000  0.1333121700000000   0.3666878300000000  0.6333121700000000  0.6333121700000000   0.6333121700000000  0.6333121700000000  0.3666878300000000   0.6333121700000000  0.3666878300000000  0.6333121700000000   0.1333121700000000  0.1333121700000000  0.1333121700000000vasp-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     2     2 0.000 0.000 0.000