# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6e31856-9284-4c5a-813a-05c68428061f/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 In2Si(AgSe3)2 / Cc (9) / materials id 640614](https://mdr.nims.go.jp/datasets/9e1ef296-fb3d-4f6f-93ad-1595069a0437)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 In Si Ag Se   1.0    12.6126910100000007    0.0000000000000000   -0.0311319900000000     0.0000000000000000    7.4058866600000002    0.0000000000000000    -4.2084424800000004    0.0000000000000000   11.8129603099999994 In Si Ag Se   8   4   8  24Direct   0.0821018700000000  0.6006229100000000  0.9382267600000000   0.0821018700000000  0.3993770900000000  0.4382267600000000   0.2651807800000000  0.5627699600000000  0.7395181100000000   0.2651807800000000  0.4372300400000000  0.2395181100000000   0.5821018700000000  0.1006229100000000  0.9382267600000000   0.5821018700000000  0.8993770900000000  0.4382267600000000   0.7651807800000000  0.0627699600000000  0.7395181100000000   0.7651807800000000  0.9372300400000000  0.2395181100000000   0.8310031900000000  0.2342992200000000  0.4990480900000000   0.8310031900000000  0.7657007800000000  0.9990480900000001   0.3310031900000000  0.7342992200000000  0.4990480900000000   0.3310031900000000  0.2657007800000000  0.9990480900000001   0.8989440000000000  0.7068723400000000  0.5795885000000001   0.6057866000000001  0.4043534900000000  0.2520472900000000   0.8989440000000000  0.2931276600000000  0.0795885000000000   0.6057866000000001  0.5956465100000000  0.7520472900000000   0.3989440000000000  0.2068723400000000  0.5795885000000001   0.1057866000000000  0.9043534900000000  0.2520472900000000   0.3989440000000000  0.7931276600000000  0.0795885000000000   0.1057866000000000  0.0956465100000000  0.7520472900000000   0.1414423300000000  0.2551866000000000  0.9559026900000001   0.4098294400000000  0.5081343699999998  0.9454132000000000   0.0893365600000000  0.7437542400000000  0.7500853100000000   0.4098294400000000  0.4918656300000000  0.4454132000000000   0.2129806800000000  0.7422958000000000  0.1286175000000000   0.9092164400000000  0.7291846399999999  0.1891712700000000   0.1414423300000000  0.7448134000000000  0.4559026900000000   0.0893365600000000  0.2562457600000000  0.2500853100000000   0.2129806800000000  0.2577042000000000  0.6286175000000001   0.8713780900000000  0.5204343499999999  0.9094812700000000   0.8713780900000000  0.4795656500000000  0.4094812700000000   0.9092164400000000  0.2708153600000000  0.6891712700000000   0.6414423300000001  0.7551866000000000  0.9559026900000001   0.9098294400000000  0.0081343700000000  0.9454132000000000   0.5893365600000000  0.2437542400000000  0.7500853100000000   0.9098294400000000  0.9918656300000001  0.4454132000000000   0.7129806800000000  0.2422958000000000  0.1286175000000000   0.4092164400000000  0.2291846400000000  0.1891712700000000   0.6414423300000001  0.2448134000000000  0.4559026900000000   0.5893365600000000  0.7562457600000000  0.2500853100000000   0.7129806800000000  0.7577042000000000  0.6286175000000001   0.3713780900000000  0.0204343500000000  0.9094812700000000   0.3713780900000000  0.9795656500000000  0.4094812700000000   0.4092164400000000  0.7708153600000001  0.6891712700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     2 0.000 0.000 0.000