# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21f1a5bd-90cc-41b0-b476-8669cf095a86/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 Ba4Sb2O9 / P6_3/mmc (194) / materials id 801028](https://mdr.nims.go.jp/datasets/2cd9bbf7-871a-438a-9c3f-eaf3d7c87f31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Sb O   1.0     6.0066068799999996    0.0000000000000000    0.0000000000000000    -3.0033034399999998    5.2018741500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9403820699999983 Ba Sb O   8   4  18Direct   0.3333333300000000  0.6666666700000000  0.8697368599999999   0.6666666700000000  0.3333333300000000  0.1302631400000000   0.6666666700000000  0.3333333300000000  0.3697368600000000   0.3333333300000000  0.6666666700000000  0.6302631400000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.6635022800000000   0.3333333300000000  0.6666666700000000  0.3364977200000000   0.3333333300000000  0.6666666700000000  0.1635022800000000   0.6666666700000000  0.3333333300000000  0.8364977200000000   0.8306321700000000  0.1693678300000000  0.8891958900000000   0.1693678300000000  0.8306321700000000  0.1108041100000000   0.8306321700000000  0.6612643400000000  0.8891958900000000   0.1693678300000000  0.3387356600000000  0.1108041100000000   0.3387356600000000  0.1693678300000000  0.8891958900000000   0.6612643400000000  0.8306321700000000  0.1108041100000000   0.1693678300000000  0.8306321700000000  0.3891958900000000   0.8306321700000000  0.1693678300000000  0.6108041100000000   0.1693678300000000  0.3387356600000000  0.3891958900000000   0.8306321700000000  0.6612643400000000  0.6108041100000000   0.6612643400000000  0.8306321700000000  0.3891958900000000   0.3387356600000000  0.1693678300000000  0.6108041100000000   0.4812280400000000  0.5187719600000000  0.2500000000000000   0.5187719600000000  0.4812280400000000  0.7500000000000000   0.4812280400000000  0.9624560800000000  0.2500000000000000   0.5187719600000000  0.0375439200000000  0.7500000000000000   0.0375439200000000  0.5187719600000000  0.2500000000000000   0.9624560800000000  0.4812280400000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4     1 0.000 0.000 0.000