# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ba946a6-bda5-4f38-9fc7-f0685fc4ffea/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 Ba3In2F12 / P4/mbm (127) / materials id 28274](https://mdr.nims.go.jp/datasets/209fadaf-66ab-45b8-ac30-3cd069872e84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 F In Ba   1.0     9.5349359000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5349359000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6335006200000004 F In Ba  24   4   6Direct   0.7938789900000001  0.2938789900000000  0.0000000000000000   0.7061210099999999  0.7938789900000001  0.0000000000000000   0.2938789900000000  0.2061210100000000  0.0000000000000000   0.2061210100000000  0.7061210099999999  0.0000000000000000   0.7255343300000000  0.5560462100000000  0.2597967900000000   0.2744656700000000  0.4439537900000000  0.2597967900000000   0.5560462100000000  0.2744656700000000  0.2597967900000000   0.4439537900000000  0.7255343300000000  0.2597967900000000   0.0560462100000000  0.2255343300000000  0.7402032100000000   0.7744656700000000  0.0560462100000000  0.7402032100000000   0.0000000000000000  0.5000000000000000  0.7760694100000000   0.5000000000000000  0.0000000000000000  0.7760694100000000   0.5000000000000000  0.0000000000000000  0.2239305900000000   0.0000000000000000  0.5000000000000000  0.2239305900000000   0.0560462100000000  0.2255343300000000  0.2597967900000000   0.7744656700000000  0.0560462100000000  0.2597967900000000   0.2255343300000000  0.9439537900000000  0.2597967900000000   0.9439537900000000  0.7744656700000000  0.2597967900000000   0.5560462100000000  0.2744656700000000  0.7402032100000000   0.4439537900000000  0.7255343300000000  0.7402032100000000   0.7255343300000000  0.5560462100000000  0.7402032100000000   0.2744656700000000  0.4439537900000000  0.7402032100000000   0.9439537900000000  0.7744656700000000  0.7402032100000000   0.2255343300000000  0.9439537900000000  0.7402032100000000   0.6331116100000000  0.1331116100000000  0.0000000000000000   0.8668883900000000  0.6331116100000000  0.0000000000000000   0.1331116100000000  0.3668883900000000  0.0000000000000000   0.3668883900000000  0.8668883900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8200148800000000  0.3200148800000000  0.5000000000000000   0.6799851200000000  0.8200148800000000  0.5000000000000000   0.3200148800000000  0.1799851200000000  0.5000000000000000   0.1799851200000000  0.6799851200000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     3 0.000 0.000 0.000