# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/764c0538-8032-4e88-8ee1-7d3fe66825bf/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 Nd2PbS4 / I-42d (122) / materials id 675620](https://mdr.nims.go.jp/datasets/c82eb25c-b080-4f5b-b916-8053cb09f4c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 Nd Pb S   1.0     8.5630297199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5630297199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5477856400000007 Nd Pb S   8   4  16Direct   0.7500000000000000  0.3674861200000000  0.8750000000000000   0.1325138800000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.6325138800000000  0.8750000000000000   0.8674861200000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.8674861200000000  0.3750000000000000   0.6325138800000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.1325138800000000  0.3750000000000000   0.3674861200000000  0.2500000000000000  0.1250000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8298356200000000  0.0775708100000000  0.6934671900000000   0.5775708100000000  0.8298356200000000  0.4434671900000000   0.4224291900000000  0.3298356200000000  0.8065328100000000   0.9224291900000000  0.6701643800000000  0.9434671900000000   0.5775708100000000  0.6701643800000000  0.8065328100000000   0.6701643800000000  0.4224291900000000  0.1934671900000000   0.1701643800000000  0.5775708100000000  0.5565328100000000   0.8298356200000000  0.4224291900000000  0.5565328100000000   0.3298356200000000  0.5775708100000000  0.1934671900000000   0.0775708100000000  0.3298356200000000  0.9434671900000000   0.9224291900000000  0.8298356200000000  0.3065328100000000   0.4224291900000000  0.1701643800000000  0.4434671900000000   0.0775708100000000  0.1701643800000000  0.3065328100000000   0.1701643800000000  0.9224291900000000  0.6934671900000000   0.6701643800000000  0.0775708100000000  0.0565328100000000   0.3298356200000000  0.9224291900000000  0.0565328100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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