# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e86e471-93fe-4219-9809-de2f969240cb/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 Na3YCl6 / R-3 (148) / materials id 675104](https://mdr.nims.go.jp/datasets/509ab991-75b6-4c24-b453-a202bc29492c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  72</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 Y Cl   1.0     7.0204161400000000   -0.0000001400000000    0.0000000000000000    -3.5102079499999999    6.0798587900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4924329100000016 Na Y Cl   9   3  18Direct   0.6666666700000000  0.3333333300000000  0.1344828000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.1988505300000000   0.3333333300000000  0.6666666700000000  0.4678161400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5321838600000000   0.0000000000000000  0.0000000000000000  0.8011494700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.8655172000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.9739757900000000  0.3562786400000000  0.2471994000000000   0.6437213600000000  0.6176971499999999  0.2471994000000000   0.3823028500000000  0.0260242100000000  0.2471994000000000   0.2843638200000000  0.3073091200000000  0.0861339300000000   0.0229453000000000  0.7156361800000000  0.0861339300000000   0.6926908800000000  0.9770547000000001  0.0861339300000000   0.6406424600000000  0.6896119700000001  0.5805327300000001   0.3103880300000000  0.9510304900000000  0.5805327300000001   0.0489695100000000  0.3593575400000000  0.5805327300000001   0.9510304900000000  0.6406424600000000  0.4194672700000000   0.6896119700000001  0.0489695100000000  0.4194672700000000   0.3593575400000000  0.3103880300000000  0.4194672700000000   0.3073091200000000  0.0229453000000000  0.9138660700000000   0.9770547000000001  0.2843638200000000  0.9138660700000000   0.7156361800000000  0.6926908800000000  0.9138660700000000   0.6176971499999999  0.9739757900000000  0.7528006000000000   0.3562786400000000  0.3823028500000000  0.7528006000000000   0.0260242100000000  0.6437213600000000  0.7528006000000000vasp-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     1 0.000 0.000 0.000