# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aedfbdd5-0cb3-48e8-8254-d76bf5f1f112/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 In2Ag2GeSe6 / Cc (9) / materials id 505607](https://mdr.nims.go.jp/datasets/fae6b44c-122d-4707-a840-79933921862b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 = 403.382200     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 Ag In Ge Se   1.0    12.6011276700000003    0.0000000000000000   -0.0824743700000000     0.0000000000000000    7.4891691600000003    0.0000000000000000    -4.2455834399999999    0.0000000000000000   11.8364664000000008 Ag In Ge Se   8   8   4  24Direct   0.3834464200000000  0.5901852800000000  0.2475509600000000   0.3834464200000000  0.4098147200000000  0.7475509600000000   0.0974174500000000  0.7168673700000000  0.4288352400000000   0.0974174500000000  0.2831326300000000  0.9288352400000000   0.8834464200000000  0.0901852800000000  0.2475509600000000   0.8834464200000000  0.9098147200000000  0.7475509600000000   0.5974174500000000  0.2168673700000000  0.4288352400000000   0.5974174500000000  0.7831326300000000  0.9288352400000000   0.9146165200000000  0.6004407600000000  0.0665376200000000   0.9146165200000000  0.3995592400000000  0.5665376200000001   0.7289889500000000  0.5643130900000000  0.2638452300000000   0.7289889500000000  0.4356869100000000  0.7638452300000000   0.4146165200000000  0.1004407600000000  0.0665376200000000   0.4146165200000000  0.8995592400000000  0.5665376200000001   0.2289889500000000  0.0643130900000000  0.2638452300000000   0.2289889500000000  0.9356869100000000  0.7638452300000000   0.1633320400000000  0.7627890100000000  0.0024223900000000   0.1633320400000000  0.2372109900000000  0.5024223900000000   0.6633320400000000  0.2627890100000000  0.0024223900000000   0.6633320400000000  0.7372109900000000  0.5024223900000000   0.8592148600000000  0.2577414800000000  0.0445166400000000   0.8592148600000000  0.7422585200000000  0.5445166400000000   0.9055822300000000  0.7421309200000000  0.2535647000000000   0.9055822300000000  0.2578690800000000  0.7535647000000000   0.5794868200000001  0.5059221199999999  0.0599199800000000   0.5794868200000001  0.4940778800000000  0.5599199800000000   0.0789750000000000  0.2677563200000000  0.3059961400000000   0.0789750000000000  0.7322436800000001  0.8059961400000000   0.7814746700000000  0.7383973800000000  0.8746796999999999   0.7814746700000000  0.2616026200000000  0.3746797000000000   0.1253650500000000  0.5125785800000000  0.0970314300000000   0.1253650500000000  0.4874214200000000  0.5970314299999999   0.3592148600000000  0.7577414800000000  0.0445166400000000   0.3592148600000000  0.2422585200000000  0.5445166400000000   0.4055822300000000  0.2421309200000000  0.2535647000000000   0.4055822300000000  0.7578690800000000  0.7535647000000000   0.0794868200000000  0.0059221200000000  0.0599199800000000   0.0794868200000000  0.9940778800000000  0.5599199800000000   0.5789750000000000  0.7677563199999999  0.3059961400000000   0.5789750000000000  0.2322436800000000  0.8059961400000000   0.2814746700000000  0.2383973800000000  0.8746796999999999   0.2814746700000000  0.7616026200000000  0.3746797000000000   0.6253650500000000  0.0125785800000000  0.0970314300000000   0.6253650500000000  0.9874214200000000  0.5970314299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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