# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5bcce17-707b-47de-bc18-3416bb00f1ef/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 PdSe2O5 / C2/c (15) / materials id 4649](https://mdr.nims.go.jp/datasets/dd0b4100-6615-4be5-94d9-6cab43fdb495)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Se Pd   1.0    12.1267555700000003    0.0000000000000000   -0.0513246600000000     0.0000000000000000    5.6791785099999998    0.0000000000000000    -2.1105445899999999    0.0000000000000000    6.7595394799999999 O Se Pd  20   8   4Direct   0.3706432900000000  0.7256876800000001  0.3776006400000000   0.1293567100000000  0.2256876800000000  0.1223993600000000   0.1293567100000000  0.7743123199999999  0.6223993600000000   0.3706432900000000  0.2743123200000000  0.8776006400000000   0.0000000000000000  0.5455553200000001  0.2500000000000000   0.0000000000000000  0.4544446800000000  0.7500000000000000   0.3706030100000000  0.2733428900000000  0.4899805500000000   0.1293969900000000  0.7733428900000000  0.0100194500000000   0.1293969900000000  0.2266571100000000  0.5100194499999999   0.3706030100000000  0.7266571100000000  0.9899805500000000   0.8706432900000000  0.2256876800000000  0.3776006400000000   0.6293567099999999  0.7256876800000001  0.1223993600000000   0.6293567099999999  0.2743123200000000  0.6223993600000000   0.8706432900000000  0.7743123199999999  0.8776006400000000   0.5000000000000000  0.0455553200000000  0.2500000000000000   0.5000000000000000  0.9544446800000000  0.7500000000000000   0.8706030100000000  0.7733428900000000  0.4899805500000000   0.6293969900000000  0.2733428900000000  0.0100194500000000   0.6293969900000000  0.7266571100000000  0.5100194499999999   0.8706030100000000  0.2266571100000000  0.9899805500000000   0.3593705500000000  0.0949895500000000  0.6797218199999999   0.1406294500000000  0.5949895500000000  0.8202781800000000   0.3593705500000000  0.9050104500000000  0.1797218200000000   0.1406294500000000  0.4050104500000000  0.3202781800000000   0.8593705500000000  0.5949895500000000  0.6797218199999999   0.6406294500000000  0.0949895500000000  0.8202781800000000   0.8593705500000000  0.4050104500000000  0.1797218200000000   0.6406294500000000  0.9050104500000000  0.3202781800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3 0.000 0.000 0.000