# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02201f98-8e2d-4fed-9d0c-be44a1b40eea/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 Na3YBr6 / P2_1/c (14) / materials id 29080](https://mdr.nims.go.jp/datasets/aeb2f49c-4abc-4899-bc01-036061eb95fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Br Y   1.0     7.0871379599999997    0.0000000000000000    0.0110661500000000     0.0000000000000000    7.6678699999999997    0.0000000000000000    -6.9616437600000003    0.0000000000000000   10.6189093700000008 Na Br Y   6  12   2Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2951733200000000  0.4054860600000000  0.2573154500000000   0.7048266800000000  0.9054860600000000  0.2426845500000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2951733200000000  0.0945139400000000  0.7573154500000000   0.7048266800000000  0.5945139400000000  0.7426845500000000   0.3886535800000000  0.3210312600000000  0.5697833000000000   0.6113464200000001  0.8210312600000000  0.9302167000000000   0.2448574200000000  0.6920501600000000  0.0783050800000000   0.7551425800000000  0.1920501600000000  0.4216949200000000   0.7551425800000000  0.3079498400000000  0.9216949200000000   0.2448574200000000  0.8079498400000000  0.5783050800000000   0.9070717300000000  0.9413476700000000  0.7594905800000000   0.0929282700000000  0.4413476700000000  0.7405094200000000   0.0929282700000000  0.0586523300000000  0.2405094200000000   0.9070717300000000  0.5586523299999999  0.2594905800000000   0.3886535800000000  0.1789687400000000  0.0697833000000000   0.6113464200000001  0.6789687400000000  0.4302167000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     3     2 0.000 0.000 0.000