# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/985efd02-ef6e-4309-bbe6-3d778345bcf3/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 Ta2Pd3Se8 / Pbam (55) / materials id 18010](https://mdr.nims.go.jp/datasets/544449c0-1e2d-4a95-8046-1d81098d9d94)

## 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>  24</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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 = 326.202500     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 Pd Ta   1.0    10.7215890999999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.1210146099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5381794700000002 Se Pd Ta  16   6   4Direct   0.9454252900000000  0.3796586600000000  0.5000000000000000   0.0545747100000000  0.6203413400000000  0.5000000000000000   0.4454252900000000  0.1203413400000000  0.5000000000000000   0.5545747100000000  0.8796586600000000  0.5000000000000000   0.7391473900000001  0.2128839600000000  0.5000000000000000   0.2608526100000000  0.7871160400000000  0.5000000000000000   0.2391473900000000  0.2871160400000000  0.5000000000000000   0.7608526100000000  0.7128839600000000  0.5000000000000000   0.5365240900000000  0.3419211800000000  0.0000000000000000   0.4634759100000000  0.6580788200000001  0.0000000000000000   0.7719196300000000  0.0056686700000000  0.0000000000000000   0.2280803700000000  0.9943313300000000  0.0000000000000000   0.2719196300000000  0.4943313300000000  0.0000000000000000   0.7280803700000000  0.5056686699999999  0.0000000000000000   0.9634759100000000  0.8419211799999999  0.0000000000000000   0.0365240900000000  0.1580788200000000  0.0000000000000000   0.8689208200000000  0.2798678500000000  0.0000000000000000   0.1310791800000000  0.7201321500000000  0.0000000000000000   0.3689208200000000  0.2201321500000000  0.0000000000000000   0.6310791800000000  0.7798678500000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7068458500000000  0.3802178600000000  0.5000000000000000   0.2931541500000000  0.6197821400000000  0.5000000000000000   0.2068458500000000  0.1197821400000000  0.5000000000000000   0.7931541500000000  0.8802178600000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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