# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/54ba8d78-64f3-4c04-8823-3b412be7a2ef/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 Ba3InAs3 / Pnma (62) / materials id 620346](https://mdr.nims.go.jp/datasets/e02f1676-ef27-403b-a0cd-4e688ea31d95)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 In As   1.0    14.0047307700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6100102800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.2227873400000000 Ba In As  12   4  12Direct   0.4169746900000000  0.2500000000000000  0.1093070200000000   0.1339595600000000  0.2500000000000000  0.0018741700000000   0.2188397100000000  0.2500000000000000  0.3027674700000000   0.2811602900000000  0.7500000000000000  0.8027674700000000   0.3660404400000000  0.7500000000000000  0.5018741700000000   0.9169746900000000  0.2500000000000000  0.3906929800000000   0.7811602900000000  0.7500000000000000  0.6972325300000000   0.8660404400000000  0.7500000000000000  0.9981258300000000   0.7188397100000000  0.2500000000000000  0.1972325300000000   0.0830253100000000  0.7500000000000000  0.6093070199999999   0.5830253100000000  0.7500000000000000  0.8906929800000000   0.6339595600000000  0.2500000000000000  0.4981258300000000   0.5524436200000000  0.7500000000000000  0.2984060500000000   0.0524436200000000  0.7500000000000000  0.2015939500000000   0.4475563800000000  0.2500000000000000  0.7015939500000000   0.9475563800000000  0.2500000000000000  0.7984060500000000   0.2329725400000000  0.7500000000000000  0.1297659800000000   0.7329725400000000  0.7500000000000000  0.3702340200000000   0.5824101800000000  0.7500000000000000  0.1139125700000000   0.2670274600000000  0.2500000000000000  0.6297659799999999   0.7670274600000000  0.2500000000000000  0.8702340200000001   0.0824101800000000  0.7500000000000000  0.3860874300000000   0.9175898200000000  0.2500000000000000  0.6139125700000000   0.4175898200000000  0.2500000000000000  0.8860874300000000   0.0448372200000000  0.7500000000000000  0.8530763100000001   0.4551627800000000  0.2500000000000000  0.3530763100000000   0.9551627800000000  0.2500000000000000  0.1469236900000000   0.5448372200000000  0.7500000000000000  0.6469236899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     4     1 0.000 0.000 0.000