# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/588677bb-8726-43a6-a344-db94dfcb820d/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 Dy2Ge2O7 / P2_1/c (14) / materials id 752407](https://mdr.nims.go.jp/datasets/71422d4b-ef79-4281-a6b4-8e1ebdc9b21e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  84</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 Dy Ge O   1.0     4.9420551000000001    0.0000000000000000    0.0177558100000000     0.0000000000000000   10.9947449699999993    0.0000000000000000    -0.5507211500000000    0.0000000000000000    5.5817665800000000 Dy Ge O   4   4  14Direct   0.8927175899999999  0.8513065600000000  0.1023512800000000   0.8927175899999999  0.6486934400000000  0.6023512799999999   0.1072824100000000  0.3513065600000000  0.3976487200000000   0.1072824100000000  0.1486934400000000  0.8976487200000000   0.6371432200000000  0.1201644600000000  0.3449417200000000   0.6371432200000000  0.3798355400000000  0.8449417200000000   0.3628567800000000  0.6201644600000000  0.1550582800000000   0.3628567800000000  0.8798355400000000  0.6550582800000000   0.8777068000000000  0.3063991300000000  0.0451456900000000   0.8777068000000000  0.1936008700000000  0.5451456900000000   0.8037931800000000  0.0501865300000000  0.1165428000000000   0.8037931800000000  0.4498134700000000  0.6165427999999999   0.6337752400000001  0.7101862200000000  0.2761328500000000   0.6337752400000001  0.7898137800000000  0.7761328500000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3662247600000000  0.2101862200000000  0.2238671500000000   0.3662247600000000  0.2898137800000000  0.7238671500000000   0.1962068200000000  0.5501865300000000  0.3834572000000000   0.1962068200000000  0.9498134700000000  0.8834572000000001   0.1222932000000000  0.8063991300000000  0.4548543100000000   0.1222932000000000  0.6936008700000000  0.9548543100000000vasp-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     4     2     4 0.000 0.000 0.000