# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5cbbe4bb-8082-4dd9-ab7f-15ad751886d7/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 Na3DyCl6 / P2_1/c (14) / materials id 982980](https://mdr.nims.go.jp/datasets/6b635fb1-502e-4c0f-b2e6-7b4d86b86af0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Na Dy Cl   1.0     6.7656657200000003    0.0000000000000000    0.0041985900000000     0.0000000000000000    7.2437395400000000    0.0000000000000000    -6.5728085500000004    0.0000000000000000   10.0598360099999997 Na Dy Cl   6   2  12Direct   0.2916173100000000  0.0823606800000000  0.7609138200000000   0.7083826900000000  0.5823606800000001  0.7390861799999999   0.7083826900000000  0.9176393200000000  0.2390861800000000   0.2916173100000000  0.4176393200000000  0.2609138200000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0957789400000000  0.4343387700000000  0.7396836800000000   0.9042210600000000  0.9343387700000000  0.7603163200000000   0.0957789400000000  0.0656612300000000  0.2396836800000000   0.9042210600000000  0.5656612300000000  0.2603163200000000   0.6194063300000000  0.8191188700000001  0.9347186199999999   0.3805936700000000  0.3191188700000000  0.5652813800000001   0.3805936700000000  0.1808811300000000  0.0652813800000000   0.6194063300000000  0.6808811299999999  0.4347186200000000   0.2527421700000000  0.6972134100000000  0.0820530700000000   0.7472578300000000  0.1972134100000000  0.4179469300000000   0.7472578300000000  0.3027865900000000  0.9179469300000000   0.2527421700000000  0.8027865900000000  0.5820530700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     3     2 0.000 0.000 0.000