# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ff602b8-d786-4301-954e-fe80205a7673/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 As2Pb3O8 / P2_1/c (14) / materials id 505368](https://mdr.nims.go.jp/datasets/f89cfe72-4ce4-4e97-95a6-fcc21e37f1b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 Pb As O   1.0     7.4452493100000003    0.0000000000000000   -0.0127844200000000     0.0000000000000000    6.2267989899999998    0.0000000000000000    -3.8626718400000000    0.0000000000000000    8.5173859800000002 Pb As O   6   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3815788600000000  0.0898077500000000  0.7894719900000000   0.6184211399999999  0.5898077500000001  0.7105280100000000   0.6184211399999999  0.9101922500000000  0.2105280100000000   0.3815788600000000  0.4101922500000000  0.2894719900000000   0.2037985000000000  0.9813381500000000  0.4021352900000000   0.7962015000000000  0.4813381500000000  0.0978647100000000   0.7962015000000000  0.0186618500000000  0.5978647100000001   0.2037985000000000  0.5186618500000000  0.9021352900000000   0.2807162800000000  0.7617514200000000  0.5183263900000000   0.7192837200000000  0.2617514200000000  0.9816736100000000   0.7192837200000000  0.2382485800000000  0.4816736100000000   0.2807162800000000  0.7382485800000000  0.0183263900000000   0.2569564900000000  0.2967963300000000  0.0226589900000000   0.7430435100000000  0.7967963300000001  0.4773410100000000   0.7430435100000000  0.7032036699999999  0.9773410100000000   0.2569564900000000  0.2032036700000000  0.5226589900000000   0.6765204800000000  0.9718435700000000  0.7176414799999999   0.3234795200000000  0.4718435700000000  0.7823585200000001   0.3234795200000000  0.0281564300000000  0.2823585200000000   0.6765204800000000  0.5281564300000000  0.2176414800000000   0.9635218800000001  0.9635591900000000  0.2769341000000000   0.0364781200000000  0.4635591900000000  0.2230659000000000   0.0364781200000000  0.0364408100000000  0.7230658999999999   0.9635218800000001  0.5364408100000000  0.7769341000000000vasp-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