# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35ff52dd-5738-4ff1-a65f-da12b3d35fe6/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 Na3SrLaZnSi6O17 / Pcca (54) / materials id 13726](https://mdr.nims.go.jp/datasets/1c6d5303-3e41-490a-b53c-6f8ebd10c064)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  68</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 Na Si Zn Sr La   1.0    14.4364374000000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2003280199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7853910199999987 O Na Si Zn Sr La  68  12  24   4   4   4Direct   0.3129127000000000  0.7728199000000000  0.0819356200000000   0.6870873000000000  0.7728199000000000  0.4180643800000000   0.8129127000000000  0.2271801000000000  0.4180643800000000   0.1870873000000000  0.2271801000000000  0.0819356200000000   0.6870873000000000  0.2271801000000000  0.9180643800000000   0.3129127000000000  0.2271801000000000  0.5819356200000000   0.1870873000000000  0.7728199000000000  0.5819356200000000   0.8129127000000000  0.7728199000000000  0.9180643800000000   0.3840887000000000  0.7667363100000000  0.2274419300000000   0.6159113000000001  0.7667363100000000  0.2725580700000000   0.8840886999999999  0.2332636900000000  0.2725580700000000   0.1159113000000000 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0.0000000000000000  0.4766282500000000   0.2500000000000000  0.0000000000000000  0.9766282500000000   0.7500000000000000  0.0000000000000000  0.5233717500000000   0.7500000000000000  0.0000000000000000  0.3195698800000000   0.2500000000000000  0.0000000000000000  0.1804301200000000   0.2500000000000000  0.0000000000000000  0.6804301200000000   0.7500000000000000  0.0000000000000000  0.8195698800000000vasp-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     1     4     1 0.000 0.000 0.000