# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea00d072-e9ab-4e00-972a-302e572e0a7a/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 Na3InCl6 / P-31c (163) / materials id 23503](https://mdr.nims.go.jp/datasets/f16c055f-40c0-4c11-a956-00ec0b6c796d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</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 = 341.213600     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 = 341.213600     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 Cl In   1.0     6.8941376099999996    0.0000000000000000    0.0000000000000000    -3.4470688100000002    5.9704983100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3383892500000005 Na Cl In   6  12   2Direct   0.3333333300000000  0.6666666700000000  0.0399770900000000   0.3333333300000000  0.6666666700000000  0.4600229100000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.9600229100000000   0.6666666700000000  0.3333333300000000  0.5399770900000000   0.3639721000000000  0.0483533500000000  0.1280334000000000   0.9516466500000000  0.3156187600000000  0.1280334000000000   0.6843812400000000  0.6360279000000000  0.1280334000000000   0.6360279000000000  0.6843812400000000  0.6280334000000001   0.3156187600000000  0.9516466500000000  0.6280334000000001   0.6360279000000000  0.9516466500000000  0.8719666000000000   0.3156187600000000  0.3639721000000000  0.8719666000000000   0.0483533500000000  0.6843812400000000  0.8719666000000000   0.3639721000000000  0.3156187600000000  0.3719666000000000   0.9516466500000000  0.6360279000000000  0.3719666000000000   0.0483533500000000  0.3639721000000000  0.6280334000000001   0.6843812400000000  0.0483533500000000  0.3719666000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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