# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bb6ff5f-bed9-4812-bfa4-db07908b4507/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 Ba2InBiS5 / Cmc2_1 (36) / materials id 864638](https://mdr.nims.go.jp/datasets/b50876a2-4651-4f7a-8783-a6f210ad116e)

## 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>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Bi S   1.0     4.1558356500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.2582932900000010    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6791988500000006 Ba In Bi S   8   4   4  20Direct   0.0000000000000000  0.3699706800000000  0.1895977500000000   0.5000000000000000  0.1124087600000000  0.3149675900000000   0.5000000000000000  0.1300293200000000  0.6895977500000000   0.0000000000000000  0.3875912400000000  0.8149675900000000   0.5000000000000000  0.8699706800000000  0.1895977500000000   0.0000000000000000  0.6124087600000000  0.3149675900000000   0.0000000000000000  0.6300293200000000  0.6895977500000000   0.5000000000000000  0.8875912400000000  0.8149675900000000   0.0000000000000000  0.0560151100000000  0.0549667100000000   0.5000000000000000  0.4439848900000000  0.5549667100000000   0.5000000000000000  0.5560151099999999  0.0549667100000000   0.0000000000000000  0.9439848900000000  0.5549667100000000   0.0000000000000000  0.2830744100000000  0.4789929500000000   0.5000000000000000  0.2169255900000000  0.9789929500000000   0.5000000000000000  0.7830744100000000  0.4789929500000000   0.0000000000000000  0.7169255900000000  0.9789929500000000   0.5000000000000000  0.3592710400000000  0.9997433600000000   0.0000000000000000  0.1850059400000000  0.1330296800000000   0.5000000000000000  0.4955816800000000  0.2250575000000000   0.5000000000000000  0.2842262200000000  0.3344424000000000   0.0000000000000000  0.4530475300000000  0.4452310200000000   0.0000000000000000  0.1407289600000000  0.4997433600000000   0.5000000000000000  0.3149940600000000  0.6330296799999999   0.0000000000000000  0.0044183200000000  0.7250575000000000   0.0000000000000000  0.2157737800000000  0.8344424000000000   0.5000000000000000  0.0469524700000000  0.9452310200000000   0.0000000000000000  0.8592710400000000  0.9997433600000000   0.5000000000000000  0.6850059399999999  0.1330296800000000   0.0000000000000000  0.9955816800000000  0.2250575000000000   0.0000000000000000  0.7842262200000000  0.3344424000000000   0.5000000000000000  0.9530475300000000  0.4452310200000000   0.5000000000000000  0.6407289600000000  0.4997433600000000   0.0000000000000000  0.8149940600000000  0.6330296799999999   0.5000000000000000  0.5044183200000000  0.7250575000000000   0.5000000000000000  0.7157737800000000  0.8344424000000000   0.0000000000000000  0.5469524700000000  0.9452310200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     1     2 0.000 0.000 0.000