# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c99ae85-138e-4a70-9b41-1e6205b614a5/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 BaNaScSi2O7 / P2_1/m (11) / materials id 866298](https://mdr.nims.go.jp/datasets/7f1f35de-a9e4-4058-bd38-20b5944401de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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 Ba Na Sc Si O   1.0     6.8258034299999997    0.0000000000000000    0.0063770200000000     0.0000000000000000    5.6405012799999996    0.0000000000000000    -2.9324157799999999    0.0000000000000000    8.3204799900000008 Ba Na Sc Si O   2   2   2   4  14Direct   0.2946629500000000  0.7500000000000000  0.9669994400000000   0.7053370500000000  0.2500000000000000  0.0330005600000000   0.7291825700000000  0.2500000000000000  0.5033845600000000   0.2708174300000000  0.7500000000000000  0.4966154400000000   0.3004034500000000  0.2500000000000000  0.2328840400000000   0.6995965500000000  0.7500000000000000  0.7671159600000000   0.3578876300000000  0.2500000000000000  0.6562638599999999   0.6421123700000000  0.7500000000000000  0.3437361400000000   0.0527915900000000  0.2500000000000000  0.8207385400000000   0.9472084100000000  0.7500000000000000  0.1792614600000000   0.1099760100000000  0.2500000000000000  0.6501986100000000   0.8900239900000000  0.7500000000000000  0.3498013900000000   0.4636544600000000  0.0077950300000000  0.7518115900000000   0.5363455400000000  0.5077950300000000  0.2481884100000000   0.5363455400000000  0.9922049700000000  0.2481884100000000   0.4636544600000000  0.4922049700000000  0.7518115900000000   0.3638864100000000  0.2500000000000000  0.4744350800000000   0.6361135900000000  0.7500000000000000  0.5255649200000000   0.2667877200000000  0.2500000000000000  0.9759454600000000   0.7332122800000000  0.7500000000000000  0.0240545400000000   0.9180753100000000  0.4874372300000000  0.8169827199999999   0.0819246900000000  0.9874372300000001  0.1830172800000000   0.0819246900000000  0.5125627699999999  0.1830172800000000   0.9180753100000000  0.0125627700000000  0.8169827199999999vasp-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     3     4     2 0.000 0.000 0.000