# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cfadc49a-31b8-4cd3-ba32-214c43564dd6/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 NaInBr4 / P2_12_12_1 (19) / materials id 28569](https://mdr.nims.go.jp/datasets/0c86d046-2f7f-4fc5-8336-ad55fe28c89f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 In   1.0     6.7103509600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3359413100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9485458799999993 Na Br In   4  16   4Direct   0.0594535800000000  0.5311678300000000  0.6404111000000000   0.5594535800000000  0.9688321700000000  0.3595889000000000   0.9405464200000000  0.0311678300000000  0.8595889000000000   0.4405464200000000  0.4688321700000000  0.1404111000000000   0.6550217100000000  0.2474201700000000  0.2900614700000000   0.3189712500000000  0.5561793500000001  0.8791656400000000   0.8189712500000000  0.9438206500000000  0.1208343600000000   0.6810287500000001  0.0561793500000000  0.6208343599999999   0.1550217100000000  0.2525798300000000  0.7099385300000001   0.6446383400000000  0.4522315500000000  0.5931541600000000   0.8449782900000000  0.7525798299999999  0.7900614699999999   0.3449782900000000  0.7474201700000001  0.2099385300000000   0.3553616600000000  0.9522315500000000  0.9068458400000000   0.1446383400000000  0.0477684500000000  0.4068458400000000   0.6884897400000001  0.2604073300000000  0.9238835900000000   0.8553616600000000  0.5477684500000000  0.0931541600000000   0.8115102600000000  0.7395926700000000  0.4238835900000000   0.3115102600000000  0.7604073300000000  0.5761164100000000   0.1884897400000000  0.2395926700000000  0.0761164100000000   0.1810287500000000  0.4438206500000000  0.3791656400000000   0.5312145600000000  0.2591259800000000  0.7149056499999999   0.9687854400000000  0.7408740200000000  0.2149056500000000   0.4687854400000000  0.7591259800000000  0.7850943500000001   0.0312145600000000  0.2408740200000000  0.2850943500000000vasp-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     2     2 0.000 0.000 0.000