# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7dd8246-124e-45d6-8fb6-1717f9a92977/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 BaNa6O4 / P4_2/nmc (137) / materials id 755322](https://mdr.nims.go.jp/datasets/232f5f88-c61b-44ef-997b-8a4da1e071ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <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>  16</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 O   1.0     8.0522016799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0522016799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6433708300000003 Ba Na O   2  12   8Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7129787400000001  0.7129787400000001  0.0000000000000000   0.2870212600000000  0.7129787400000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0199607600000000   0.0000000000000000  0.5000000000000000  0.5199607600000000   0.7129787400000001  0.2870212600000000  0.0000000000000000   0.2870212600000000  0.2870212600000000  0.0000000000000000   0.2129787400000000  0.2129787400000000  0.5000000000000000   0.7870212599999999  0.2129787400000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.4800392400000000   0.5000000000000000  0.0000000000000000  0.9800392400000000   0.2129787400000000  0.7870212599999999  0.5000000000000000   0.7870212599999999  0.7870212599999999  0.5000000000000000   0.0000000000000000  0.7315281800000000  0.7673678600000000   0.2315281800000000  0.5000000000000000  0.2673678600000000   0.7684718200000000  0.5000000000000000  0.2673678600000000   0.0000000000000000  0.2684718200000000  0.7673678600000000   0.5000000000000000  0.2315281800000000  0.7326321400000000   0.2684718200000000  0.0000000000000000  0.2326321400000000   0.7315281800000000  0.0000000000000000  0.2326321400000000   0.5000000000000000  0.7684718200000000  0.7326321400000000vasp-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     2     2     4 0.000 0.000 0.000