# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c69d7241-ea40-4fb8-92b9-b7d5ab8c1528/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 In4SnSe4 / Pa-3 (205) / materials id 628768](https://mdr.nims.go.jp/datasets/aabdc933-0921-4874-9485-1c5a591239da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</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 = 313.407900     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 Sn Se   1.0    12.6887310200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6887310200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6887310200000005 In Sn Se  32   8  32Direct   0.2259211800000000  0.5318534400000000  0.0693430700000000   0.4306569300000000  0.7740788199999999  0.0318534400000000   0.7740788199999999  0.4681465600000000  0.9306569300000000   0.9306569300000000  0.7259211800000001  0.9681465600000000   0.7745745100000000  0.2254254900000000  0.7254254900000000   0.7254254900000000  0.7745745100000000  0.2254254900000000   0.7259211800000001  0.5318534400000000  0.4306569300000000   0.0318534400000000  0.4306569300000000  0.7740788199999999   0.5693430700000000  0.2740788200000000  0.4681465600000000   0.4681465600000000  0.9306569300000000  0.7740788199999999   0.2745745100000000  0.2745745100000000  0.2745745100000000   0.0693430700000000  0.2740788200000000  0.0318534400000000   0.0693430700000000  0.2259211800000000  0.5318534400000000   0.2745745100000000  0.2254254900000000  0.7745745100000000   0.2740788200000000  0.0318534400000000  0.0693430700000000   0.2740788200000000  0.4681465600000000  0.5693430700000000   0.4681465600000000  0.5693430700000000  0.2740788200000000   0.7259211800000001  0.9681465600000000  0.9306569300000000   0.2259211800000000  0.9681465600000000  0.5693430700000000   0.2254254900000000  0.7254254900000000  0.7745745100000000   0.7740788199999999  0.0318534400000000  0.4306569300000000   0.2254254900000000  0.7745745100000000  0.2745745100000000   0.7745745100000000  0.2745745100000000  0.2254254900000000   0.7254254900000000  0.7254254900000000  0.7254254900000000   0.5693430700000000  0.2259211800000000  0.9681465600000000   0.9306569300000000  0.7740788199999999  0.4681465600000000   0.9681465600000000  0.9306569300000000  0.7259211800000001   0.5318534400000000  0.4306569300000000  0.7259211800000001   0.0318534400000000  0.0693430700000000  0.2740788200000000   0.9681465600000000  0.5693430700000000  0.2259211800000000   0.5318534400000000  0.0693430700000000  0.2259211800000000   0.4306569300000000  0.7259211800000001  0.5318534400000000   0.5977860699999999  0.9022139300000001  0.0977860700000000   0.9022139300000001  0.4022139300000000  0.0977860700000000   0.0977860700000000  0.5977860699999999  0.9022139300000001   0.4022139300000000  0.4022139300000000  0.4022139300000000   0.0977860700000000  0.9022139300000001  0.4022139300000000   0.9022139300000001  0.0977860700000000  0.5977860699999999   0.4022139300000000  0.0977860700000000  0.9022139300000001   0.5977860699999999  0.5977860699999999  0.5977860699999999   0.7673416700000000  0.1752429200000000  0.9301623300000000   0.1752429200000000  0.9301623300000000  0.7673416700000000   0.2326583300000000  0.8247570800000000  0.0698376700000000   0.2673416700000000  0.1752429200000000  0.5698376700000001   0.5729058300000001  0.4270941700000000  0.9270941699999999   0.4301623300000000  0.7673416700000000  0.3247570800000000   0.7673416700000000  0.3247570800000000  0.4301623300000000   0.5698376700000001  0.2326583300000000  0.6752429200000001   0.7326583300000000  0.6752429200000001  0.9301623300000000   0.9301623300000000  0.7673416700000000  0.1752429200000000   0.6752429200000001  0.5698376700000001  0.2326583300000000   0.0698376700000000  0.2326583300000000  0.8247570800000000   0.4270941700000000  0.5729058300000001  0.0729058300000000   0.5729058300000001  0.0729058300000000  0.4270941700000000   0.5698376700000001  0.2673416700000000  0.1752429200000000   0.3247570800000000  0.0698376700000000  0.2673416700000000   0.6752429200000001  0.9301623300000000  0.7326583300000000   0.1752429200000000  0.5698376700000001  0.2673416700000000   0.0729058300000000  0.4270941700000000  0.5729058300000001   0.2673416700000000  0.3247570800000000  0.0698376700000000   0.0698376700000000  0.2673416700000000  0.3247570800000000   0.4301623300000000  0.7326583300000000  0.8247570800000000   0.9270941699999999  0.5729058300000001  0.4270941700000000   0.8247570800000000  0.4301623300000000  0.7326583300000000   0.0729058300000000  0.0729058300000000  0.0729058300000000   0.9301623300000000  0.7326583300000000  0.6752429200000001   0.2326583300000000  0.6752429200000001  0.5698376700000001   0.8247570800000000  0.0698376700000000  0.2326583300000000   0.4270941700000000  0.9270941699999999  0.5729058300000001   0.9270941699999999  0.9270941699999999  0.9270941699999999   0.3247570800000000  0.4301623300000000  0.7673416700000000   0.7326583300000000  0.8247570800000000  0.4301623300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     2 0.000 0.000 0.000