# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0cdc4054-0b53-40a1-88f4-21c80a6ed21d/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 La2PbSe4 / I-42d (122) / materials id 33406](https://mdr.nims.go.jp/datasets/f60f5420-a00c-40cd-9e29-f3dbd071cee0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 La Pb Se   1.0     9.0173378900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0173378900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9832167199999997 La Pb Se   8   4  16Direct   0.6334844200000000  0.2500000000000000  0.6250000000000000   0.3665155800000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.6334844200000000  0.3750000000000000   0.2500000000000000  0.3665155800000000  0.3750000000000000   0.1334844200000000  0.7500000000000000  0.1250000000000000   0.8665155800000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.1334844200000000  0.8750000000000000   0.7500000000000000  0.8665155800000000  0.8750000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9233641700000000  0.3287906800000000  0.4462057000000000   0.3287906800000000  0.4233641700000000  0.6962056999999999   0.3287906800000000  0.0766358300000000  0.5537943000000001   0.4233641700000000  0.6712093200000000  0.3037943000000000   0.5766358300000001  0.1712093200000000  0.9462057000000000   0.6712093200000000  0.9233641700000000  0.5537943000000001   0.5766358300000001  0.3287906800000000  0.3037943000000000   0.1712093200000000  0.0766358300000000  0.1962057000000000   0.4233641700000000  0.8287906800000000  0.9462057000000000   0.8287906800000000  0.9233641700000000  0.1962057000000000   0.8287906800000000  0.5766358300000001  0.0537943000000000   0.9233641700000000  0.1712093200000000  0.8037943000000000   0.0766358300000000  0.6712093200000000  0.4462057000000000   0.1712093200000000  0.4233641700000000  0.0537943000000000   0.0766358300000000  0.8287906800000000  0.8037943000000000   0.6712093200000000  0.5766358300000001  0.6962056999999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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