# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4d79740-85aa-4698-87d8-281a20f69305/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 Ba(NaSi2)2 / Ima2 (46) / materials id 752573](https://mdr.nims.go.jp/datasets/301cd708-2c81-470e-bbf4-5767c5782e64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Ba Na Si   1.0     9.4433255099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8507073900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4377756000000002 Ba Na Si   8  16  32Direct   0.0000000000000000  0.5000000000000000  0.9994116400000000   0.7500000000000000  0.6691560200000000  0.3309406800000000   0.7500000000000000  0.8308439800000000  0.8309406800000000   0.0000000000000000  0.0000000000000000  0.4994116400000000   0.5000000000000000  0.0000000000000000  0.4994116400000000   0.2500000000000000  0.1691560200000000  0.8309406800000000   0.2500000000000000  0.3308439800000000  0.3309406800000000   0.5000000000000000  0.5000000000000000  0.9994116400000000   0.0000000000000000  0.0000000000000000  0.0023973700000000   0.0000000000000000  0.5000000000000000  0.5023973700000000   0.4658053900000000  0.7743024300000000  0.5022394400000000   0.4658053900000000  0.7256975700000000  0.0022394400000000   0.2500000000000000  0.8731679300000000  0.1716910900000000   0.2500000000000000  0.6268320700000001  0.6716910899999999   0.0341946100000000  0.7256975700000000  0.0022394400000000   0.0341946100000000  0.7743024300000000  0.5022394400000000   0.5000000000000000  0.5000000000000000  0.5023973700000000   0.5000000000000000  0.0000000000000000  0.0023973700000000   0.9658053900000000  0.2743024300000000  0.0022394400000000   0.9658053900000000  0.2256975700000000  0.5022394400000000   0.7500000000000000  0.3731679300000000  0.6716910899999999   0.7500000000000000  0.1268320700000000  0.1716910900000000   0.5341946100000000  0.2256975700000000  0.5022394400000000   0.5341946100000000  0.2743024300000000  0.0022394400000000   0.7500000000000000  0.6342871999999999  0.9415163200000000   0.6197065700000000  0.6593353000000000  0.7034230699999999   0.6197065700000000  0.8406647000000000  0.2034230700000000   0.8802934300000000  0.8406647000000000  0.2034230700000000   0.3798068900000000  0.8604560100000000  0.8114106200000000   0.7500000000000000  0.5448383500000000  0.7242873599999999   0.2500000000000000  0.9753897400000000  0.7780922600000000   0.2500000000000000  0.8827567000000001  0.5716465200000000   0.7500000000000000  0.9551616500000000  0.2242873600000000   0.2500000000000000  0.5246102600000000  0.2780922600000000   0.2500000000000000  0.6172432999999999  0.0716465200000000   0.1201931100000000  0.8604560100000000  0.8114106200000000   0.1201931100000000  0.6395439900000000  0.3114106200000000   0.8802934300000000  0.6593353000000000  0.7034230699999999   0.3798068900000000  0.6395439900000000  0.3114106200000000   0.7500000000000000  0.8657128000000001  0.4415163200000000   0.2500000000000000  0.1342872000000000  0.4415163200000000   0.1197065700000000  0.1593353000000000  0.2034230700000000   0.1197065700000000  0.3406647000000000  0.7034230699999999   0.3802934300000000  0.3406647000000000  0.7034230699999999   0.8798068900000000  0.3604560100000000  0.3114106200000000   0.2500000000000000  0.0448383500000000  0.2242873600000000   0.7500000000000000  0.4753897400000000  0.2780922600000000   0.7500000000000000  0.3827567000000000  0.0716465200000000   0.2500000000000000  0.4551616500000000  0.7242873599999999   0.7500000000000000  0.0246102600000000  0.7780922600000000   0.7500000000000000  0.1172433000000000  0.5716465200000000   0.6201931100000000  0.3604560100000000  0.3114106200000000   0.6201931100000000  0.1395439900000000  0.8114106200000000   0.3802934300000000  0.1593353000000000  0.2034230700000000   0.8798068900000000  0.1395439900000000  0.8114106200000000   0.2500000000000000  0.3657128000000000  0.9415163200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     2 0.000 0.000 0.000