# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee75e6d7-9631-4e82-91cf-752151dc6e7d/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 Cs2PdSe8 / I4_1/acd (142) / materials id 31285](https://mdr.nims.go.jp/datasets/5f36e9e5-ce63-435c-a544-b69d5d12facb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>   8</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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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/POSCAR-unitcell Se Pd Cs   1.0    14.8732070000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.8732070000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8905829599999997 Se Pd Cs  64   8  16Direct   0.0936197400000000  0.7456609500000000  0.2822569300000000   0.2543390500000000  0.5936197400000001  0.5322569300000000   0.2456609500000000  0.9063802599999999  0.0322569300000000   0.9063802599999999  0.2543390500000000  0.2822569300000000   0.2456609500000000  0.5936197400000001  0.7177430700000000   0.0936197400000000  0.7543390500000000  0.4677430700000000   0.9063802599999999  0.2456609500000000  0.4677430700000000   0.2543390500000000  0.9063802599999999  0.2177430700000000   0.4063802600000000  0.2543390500000000  0.4677430700000000   0.2456609500000000  0.4063802600000000  0.2177430700000000   0.2543390500000000  0.0936197400000000  0.7177430700000000   0.5936197400000001  0.7456609500000000  0.4677430700000000   0.1593328700000000  0.9649848500000000  0.4907323800000000   0.4649848500000000  0.8406671300000000  0.2407323800000000   0.5350151500000000  0.1593328700000000  0.2407323800000000   0.8406671300000000  0.0350151500000000  0.4907323800000000   0.4649848500000000  0.6593328700000001  0.5092676199999999   0.3406671300000000  0.9649848500000000  0.7592676200000000   0.1593328700000000  0.5350151500000000  0.2592676200000000   0.0350151500000000  0.8406671300000000  0.0092676200000000   0.3406671300000000  0.0350151500000000  0.2592676200000000   0.0350151500000000  0.1593328700000000  0.5092676199999999   0.9649848500000000  0.8406671300000000  0.5092676199999999   0.6593328700000001  0.9649848500000000  0.2592676200000000   0.0350151500000000  0.3406671300000000  0.2407323800000000   0.1593328700000000  0.0350151500000000  0.9907323800000000   0.3406671300000000  0.4649848500000000  0.4907323800000000   0.4649848500000000  0.1593328700000000  0.7407323800000001   0.2456609500000000  0.0936197400000000  0.5322569300000000   0.5936197400000001  0.7543390500000000  0.2822569300000000   0.4063802600000000  0.2456609500000000  0.2822569300000000   0.2543390500000000  0.4063802600000000  0.0322569300000000   0.5936197400000001  0.2456609500000000  0.7822569300000000   0.7543390500000000  0.0936197400000000  0.0322569300000000   0.7456609500000000  0.4063802600000000  0.5322569300000000   0.4063802600000000  0.7543390500000000  0.7822569300000000   0.7456609500000000  0.0936197400000000  0.2177430700000000   0.5936197400000001  0.2543390500000000  0.9677430700000000   0.4063802600000000  0.7456609500000000  0.9677430700000000   0.7543390500000000  0.4063802600000000  0.7177430700000000   0.9063802599999999  0.7543390500000000  0.9677430700000000   0.7456609500000000  0.9063802599999999  0.7177430700000000   0.7543390500000000  0.5936197400000001  0.2177430700000000   0.0936197400000000  0.2456609500000000  0.9677430700000000   0.6593328700000001  0.4649848500000000  0.9907323800000000   0.9649848500000000  0.3406671300000000  0.7407323800000001   0.0350151500000000  0.6593328700000001  0.7407323800000001   0.3406671300000000  0.5350151500000000  0.9907323800000000   0.9649848500000000  0.1593328700000000  0.0092676200000000   0.8406671300000000  0.4649848500000000  0.2592676200000000   0.6593328700000001  0.0350151500000000  0.7592676200000000   0.5350151500000000  0.3406671300000000  0.5092676199999999   0.8406671300000000  0.5350151500000000  0.7592676200000000   0.5350151500000000  0.6593328700000001  0.0092676200000000   0.4649848500000000  0.3406671300000000  0.0092676200000000   0.1593328700000000  0.4649848500000000  0.7592676200000000   0.5350151500000000  0.8406671300000000  0.7407323800000001   0.6593328700000001  0.5350151500000000  0.4907323800000000   0.8406671300000000  0.9649848500000000  0.9907323800000000   0.9649848500000000  0.6593328700000001  0.2407323800000000   0.7456609500000000  0.5936197400000001  0.0322569300000000   0.0936197400000000  0.2543390500000000  0.7822569300000000   0.9063802599999999  0.7456609500000000  0.7822569300000000   0.7543390500000000  0.9063802599999999  0.5322569300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8879420800000000  0.8879420800000000  0.2500000000000000   0.3879420800000000  0.1120579200000000  0.0000000000000000   0.6120579200000000  0.8879420800000000  0.0000000000000000   0.1120579200000000  0.1120579200000000  0.2500000000000000   0.3879420800000000  0.8879420800000000  0.5000000000000000   0.8879420800000000  0.1120579200000000  0.7500000000000000   0.1120579200000000  0.8879420800000000  0.7500000000000000   0.6120579200000000  0.1120579200000000  0.5000000000000000   0.3879420800000000  0.3879420800000000  0.7500000000000000   0.8879420800000000  0.6120579200000000  0.5000000000000000   0.1120579200000000  0.3879420800000000  0.5000000000000000   0.6120579200000000  0.6120579200000000  0.7500000000000000   0.8879420800000000  0.3879420800000000  0.0000000000000000   0.3879420800000000  0.6120579200000000  0.2500000000000000   0.6120579200000000  0.3879420800000000  0.2500000000000000   0.1120579200000000  0.6120579200000000  0.0000000000000000vasp-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     1     1     1 0.000 0.000 0.000