# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d4df6a2-6972-4408-bbd9-ea9ccb9511e7/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 Cu3PS4 / Pmn2_1 (31) / materials id 3934](https://mdr.nims.go.jp/datasets/59191e30-e954-4ae5-a334-c5279c2ad3e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 P S Cu   1.0     7.1534844199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2260178100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9824190799999997 P S Cu   2   8   6Direct   0.0000000000000000  0.6741712399999999  0.4015588600000000   0.5000000000000000  0.3258287600000000  0.9015588600000000   0.7601358000000000  0.8335741999999999  0.2856851600000000   0.7398642000000000  0.1664258000000000  0.7856851600000000   0.5000000000000000  0.6388343100000000  0.7796204500000000   0.0000000000000000  0.3611656900000000  0.2796204500000000   0.2601358000000000  0.1664258000000000  0.7856851600000000   0.2398642000000000  0.8335741999999999  0.2856851600000000   0.0000000000000000  0.6789844700000001  0.7497221700000001   0.5000000000000000  0.3210155300000000  0.2497221700000000   0.2533149200000000  0.8243201099999999  0.9124397500000000   0.2466850800000000  0.1756798900000000  0.4124397500000000   0.7533149200000000  0.1756798900000000  0.4124397500000000   0.7466850800000000  0.8243201099999999  0.9124397500000000   0.5000000000000000  0.6513090300000000  0.4036087300000000   0.0000000000000000  0.3486909700000000  0.9036087300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3 0.000 0.000 0.000