# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82ef94b2-b66d-423e-9835-43f64f5ecfb2/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 CdSeO4 / Pnma (62) / materials id 779156](https://mdr.nims.go.jp/datasets/04edb725-53ce-459f-9df7-d9fa2f179686)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cd Se O   1.0     9.5525752300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3317696400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0452292900000000 Cd Se O   4   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6818496300000000  0.7500000000000000  0.9939422999999999   0.1818496300000000  0.7500000000000000  0.5060577000000002   0.8181503700000000  0.2500000000000000  0.4939423000000000   0.3181503700000000  0.2500000000000000  0.0060577000000000   0.8582729099999999  0.7500000000000000  0.9719847800000000   0.6287061899999999  0.9426479400000000  0.8565688300000001   0.6287061899999999  0.5573520599999999  0.8565688300000001   0.8717282500000000  0.2500000000000000  0.8111363300000000   0.3717282500000000  0.2500000000000000  0.6888636699999999   0.1287061900000000  0.9426479400000000  0.6434311699999999   0.1287061900000000  0.5573520599999999  0.6434311699999999   0.3582729100000000  0.7500000000000000  0.5280152200000000   0.6417270900000001  0.2500000000000000  0.4719847800000000   0.8712938100000001  0.4426479400000000  0.3565688300000000   0.8712938100000001  0.0573520600000000  0.3565688300000000   0.6282717500000000  0.7500000000000000  0.3111363300000000   0.1282717500000000  0.7500000000000000  0.1888636700000000   0.3712938100000000  0.4426479400000000  0.1434311700000000   0.3712938100000000  0.0573520600000000  0.1434311700000000   0.1417270900000000  0.2500000000000000  0.0280152200000000vasp-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     4 0.000 0.000 0.000