# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91addb6c-3a26-440f-93dd-2010c8aa3911/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 Ba2In2Se5 / Pbca (61) / materials id 573635](https://mdr.nims.go.jp/datasets/40c4a1be-6e8a-4ec4-99c6-82b03b515076)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <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>  80</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 = 310.974300     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 Ba In Se   1.0    12.2471939899999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5877845700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1197205100000005 Ba In Se  16  16  40Direct   0.2495812100000000  0.3113447300000000  0.7459842900000000   0.4956607900000000  0.8082430800000000  0.0300597300000000   0.7504187900000000  0.6886552699999999  0.2540157100000000   0.4956607900000000  0.6917569200000000  0.5300597300000001   0.9956607900000000  0.8082430800000000  0.4699402700000000   0.0043392100000000  0.3082430800000000  0.0300597300000000   0.2504187900000000  0.6886552699999999  0.2459842900000000   0.2495812100000000  0.1886552700000000  0.2459842900000000   0.7495812100000000  0.1886552700000000  0.2540157100000000   0.7495812100000000  0.3113447300000000  0.7540157100000000   0.5043392099999999  0.1917569200000000  0.9699402700000000   0.0043392100000000  0.1917569200000000  0.5300597300000001   0.9956607900000000  0.6917569200000000  0.9699402700000000   0.7504187900000000  0.8113447300000000  0.7540157100000000   0.2504187900000000  0.8113447300000000  0.7459842900000000   0.5043392099999999  0.3082430800000000  0.4699402700000000   0.5607622900000000  0.5529272100000000  0.8064707400000000   0.4392377100000000  0.4470727900000000  0.1935292600000000   0.2280095500000000  0.0293777900000000  0.9648261500000000   0.2280095500000000  0.4706222100000000  0.4648261500000000   0.0607622900000000  0.5529272100000000  0.6935292600000000   0.2719904500000000  0.9706222100000000  0.4648261500000000   0.9392377100000000  0.0529272100000000  0.8064707400000000   0.7280095500000000  0.0293777900000000  0.5351738500000001   0.5607622900000000  0.9470727900000000  0.3064707400000000   0.7719904500000000  0.9706222100000000  0.0351738500000000   0.0607622900000000  0.9470727900000000  0.1935292600000000   0.4392377100000000  0.0529272100000000  0.6935292600000000   0.7719904500000000  0.5293777900000001  0.5351738500000001   0.9392377100000000  0.4470727900000000  0.3064707400000000   0.7280095500000000  0.4706222100000000  0.0351738500000000   0.2719904500000000  0.5293777900000001  0.9648261500000000   0.4971654100000000  0.2697602800000000  0.2171724100000000   0.0681606200000000  0.5740221999999999  0.3929812300000000   0.4111043400000000  0.5251027400000000  0.3762618400000000   0.9318393800000000  0.0740222000000000  0.1070187700000000   0.5028345900000000  0.7697602800000000  0.2828275900000000   0.2416380300000000  0.2153047600000000  0.9885790500000000   0.7320619600000000  0.0432686600000000  0.8541729200000000   0.0681606200000000  0.9259778000000000  0.8929812300000000   0.4971654100000000  0.2302397200000000  0.7171724100000000   0.9971654100000000  0.2302397200000000  0.7828275900000000   0.0888956600000000  0.0251027400000000  0.3762618400000000   0.4111043400000000  0.9748972600000000  0.8762618400000000   0.9318393800000000  0.4259778000000000  0.6070187700000000   0.0888956600000000  0.4748972600000000  0.8762618400000000   0.5681606200000000  0.5740221999999999  0.1070187700000000   0.7320619600000000  0.4567313400000000  0.3541729200000000   0.2320619600000000  0.4567313400000000  0.1458270800000000   0.4318393800000000  0.4259778000000000  0.8929812300000000   0.2320619600000000  0.0432686600000000  0.6458270800000000   0.7583619699999999  0.7153047600000000  0.5114209500000000   0.7416380300000001  0.2153047600000000  0.5114209500000000   0.7679380400000000  0.5432686600000001  0.8541729200000000   0.2583619700000000  0.7846952400000000  0.4885790500000000   0.2679380400000000  0.5432686600000001  0.6458270800000000   0.0028345900000000  0.7302397199999999  0.7171724100000000   0.2679380400000000  0.9567313400000000  0.1458270800000000   0.9111043400000000  0.5251027400000000  0.1237381600000000   0.5028345900000000  0.7302397199999999  0.7828275900000000   0.4318393800000000  0.0740222000000000  0.3929812300000000   0.5888956599999999  0.0251027400000000  0.1237381600000000   0.7583619699999999  0.7846952400000000  0.0114209500000000   0.7679380400000000  0.9567313400000000  0.3541729200000000   0.2416380300000000  0.2846952400000000  0.4885790500000000   0.5888956599999999  0.4748972600000000  0.6237381600000000   0.9971654100000000  0.2697602800000000  0.2828275900000000   0.0028345900000000  0.7697602800000000  0.2171724100000000   0.7416380300000001  0.2846952400000000  0.0114209500000000   0.5681606200000000  0.9259778000000000  0.6070187700000000   0.9111043400000000  0.9748972600000000  0.6237381600000000   0.2583619700000000  0.7153047600000000  0.9885790500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1     1 0.000 0.000 0.000