# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23b61265-ab62-44eb-8133-02a37ffbd3df/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 Ba(BSe3)2 / Cmce (64) / materials id 570823](https://mdr.nims.go.jp/datasets/560c5211-e22b-450f-83ed-224dd488a4f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  96</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 = 414.198200     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 B Se   1.0    11.1451887999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7051330599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2225413500000002 Ba B Se   4   8  24Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1138499600000000  0.5000000000000000  0.0000000000000000   0.8861500400000000  0.5000000000000000  0.0000000000000000   0.3861500400000000  0.5000000000000000  0.5000000000000000   0.6138499600000000  0.5000000000000000  0.5000000000000000   0.6138499600000000  0.0000000000000000  0.0000000000000000   0.3861500400000000  0.0000000000000000  0.0000000000000000   0.8861500400000000  0.0000000000000000  0.5000000000000000   0.1138499600000000  0.0000000000000000  0.5000000000000000   0.2098540600000000  0.6840980300000000  0.0960757700000000   0.0000000000000000  0.3972585200000000  0.1405799800000000   0.2098540600000000  0.3159019700000000  0.9039242300000000   0.2901459400000000  0.6840980300000000  0.4039242300000000   0.7098540600000001  0.3159019700000000  0.5960757700000000   0.7901459399999999  0.6840980300000000  0.0960757700000000   0.2901459400000000  0.3159019700000000  0.5960757700000000   0.7901459399999999  0.3159019700000000  0.9039242300000000   0.0000000000000000  0.1027414800000000  0.6405799800000000   0.0000000000000000  0.6027414799999999  0.8594200200000000   0.0000000000000000  0.8972585200000001  0.3594200200000000   0.7098540600000001  0.6840980300000000  0.4039242300000000   0.7098540600000001  0.1840980300000000  0.0960757700000000   0.5000000000000000  0.8972585200000001  0.1405799800000000   0.7098540600000001  0.8159019700000000  0.9039242300000000   0.7901459399999999  0.1840980300000000  0.4039242300000000   0.2098540600000000  0.8159019700000000  0.5960757700000000   0.2901459400000000  0.1840980300000000  0.0960757700000000   0.7901459399999999  0.8159019700000000  0.5960757700000000   0.2901459400000000  0.8159019700000000  0.9039242300000000   0.5000000000000000  0.6027414799999999  0.6405799800000000   0.5000000000000000  0.1027414800000000  0.8594200200000000   0.5000000000000000  0.3972585200000000  0.3594200200000000   0.2098540600000000  0.1840980300000000  0.4039242300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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