# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69ef71ad-f75a-4268-8ac1-ee3cc5be2444/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 Nd2S3 / Pnma (62) / materials id 438](https://mdr.nims.go.jp/datasets/7b6a8837-c773-42e5-8fa8-62fe32e20351)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 S Nd   1.0     7.3877699100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0093416199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4310064300000001 S Nd  12   8Direct   0.0062150800000000  0.2500000000000000  0.8899304700000000   0.9937849200000000  0.7500000000000000  0.1100695300000000   0.5062150800000000  0.2500000000000000  0.6100695300000001   0.4937849200000000  0.7500000000000000  0.3899304700000000   0.3551628400000000  0.7500000000000000  0.7808534300000000   0.6448371600000000  0.2500000000000000  0.2191465700000000   0.8551628400000000  0.7500000000000000  0.7191465699999999   0.1448371600000000  0.2500000000000000  0.2808534300000000   0.3737234100000000  0.2500000000000000  0.0672573900000000   0.6262765900000000  0.7500000000000000  0.9327426100000000   0.8737234100000000  0.2500000000000000  0.4327426100000000   0.1262765900000000  0.7500000000000000  0.5672573900000000   0.2349518100000000  0.7500000000000000  0.9559498900000000   0.7650481900000000  0.2500000000000000  0.0440501100000000   0.7349518100000000  0.7500000000000000  0.5440501099999999   0.2650481900000000  0.2500000000000000  0.4559498900000000   0.1432212700000000  0.2500000000000000  0.7042075700000000   0.8567787300000000  0.7500000000000000  0.2957924300000000   0.6432212700000000  0.2500000000000000  0.7957924300000000   0.3567787300000000  0.7500000000000000  0.2042075700000000vasp-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     3     5     1 0.000 0.000 0.000