# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f67bb028-d347-44f0-836e-808e5460186d/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 Ta2Pt3Se8 / Pbam (55) / materials id 4425](https://mdr.nims.go.jp/datasets/2d6c837f-2883-48bf-91ec-03c9b47df3fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     1     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  24</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 = 299.367900     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 = 299.367900     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 Se Ta Pt   1.0    10.8488313600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.0270477200000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5543378699999999 Se Ta Pt  16   4   6Direct   0.9393090900000000  0.3771498300000000  0.5000000000000000   0.0606909100000000  0.6228501700000000  0.5000000000000000   0.4393090900000000  0.1228501700000000  0.5000000000000000   0.5606909099999999  0.8771498300000000  0.5000000000000000   0.7357046800000000  0.2076915300000000  0.5000000000000000   0.2642953200000000  0.7923084700000000  0.5000000000000000   0.2357046800000000  0.2923084700000000  0.5000000000000000   0.7642953200000000  0.7076915300000000  0.5000000000000000   0.5322444600000000  0.3400331800000000  0.0000000000000000   0.4677555400000000  0.6599668200000000  0.0000000000000000   0.7746079800000000  0.0035710200000000  0.0000000000000000   0.2253920200000000  0.9964289800000000  0.0000000000000000   0.2746079800000000  0.4964289800000000  0.0000000000000000   0.7253920200000000  0.5035710200000000  0.0000000000000000   0.9677555400000000  0.8400331800000000  0.0000000000000000   0.0322444600000000  0.1599668200000000  0.0000000000000000   0.7020146000000000  0.3772729100000000  0.5000000000000000   0.2979854000000000  0.6227270899999999  0.5000000000000000   0.2020146000000000  0.1227270900000000  0.5000000000000000   0.7979854000000000  0.8772729100000000  0.5000000000000000   0.8601473800000000  0.2782785000000000  0.0000000000000000   0.1398526200000000  0.7217215000000000  0.0000000000000000   0.3601473800000000  0.2217215000000000  0.0000000000000000   0.6398526200000000  0.7782785000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 299.367900     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     1     6 0.000 0.000 0.000