# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/51f623f9-f263-4034-9644-60430b5813af/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 NaPt2Se3 / P6_3mc (186) / materials id 28987](https://mdr.nims.go.jp/datasets/44797c5d-2256-4123-b4ec-ceb10b025339)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 Na Se Pt   1.0     7.4064444800000002    0.0000000000000000    0.0000000000000000    -3.7032222400000001    6.4141690799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3003086400000008 Na Se Pt   4  12   8Direct   0.3333333300000000  0.6666666700000000  0.3150597200000000   0.6666666700000000  0.3333333300000000  0.8150597200000000   0.0000000000000000  0.0000000000000000  0.6912169000000000   0.0000000000000000  0.0000000000000000  0.1912169000000000   0.4983476500000000  0.5016523500000001  0.6123452100000000   0.9966953000000000  0.4983476500000000  0.1123452100000000   0.5016523500000001  0.0033047000000000  0.1123452100000000   0.4983476500000000  0.9966953000000000  0.6123452100000000   0.1602901500000000  0.8397098500000000  0.8949449200000000   0.3205803000000000  0.1602901500000000  0.3949449200000000   0.8397098500000000  0.6794197000000000  0.3949449200000000   0.1602901500000000  0.3205803000000000  0.8949449200000000   0.6794197000000000  0.8397098500000000  0.8949449200000000   0.8397098500000000  0.1602901500000000  0.3949449200000000   0.5016523500000001  0.4983476500000000  0.1123452100000000   0.0033047000000000  0.5016523500000001  0.6123452100000000   0.8339719700000000  0.1660280300000000  0.0062337600000000   0.6679439400000000  0.8339719700000000  0.5062337600000000   0.1660280300000000  0.3320560600000000  0.5062337600000000   0.8339719700000000  0.6679439400000000  0.0062337600000000   0.3320560600000000  0.1660280300000000  0.0062337600000000   0.1660280300000000  0.8339719700000000  0.5062337600000000   0.6666666700000000  0.3333333300000000  0.4989517000000000   0.3333333300000000  0.6666666700000000  0.9989517000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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