# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/50165110-cc08-41d1-9fb0-47f0990f43f7/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 BaSn(GeO3)3 / P-6c2 (188) / materials id 540635](https://mdr.nims.go.jp/datasets/a233aa65-3e00-4b47-988d-7cf637bc434f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Sn Ge O   1.0     6.9245380000000001    0.0000000000000000    0.0000000000000000    -3.4622690000000000    5.9968258199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3241355299999995 Ba Sn Ge O   2   2   6  18Direct   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.0729703000000000  0.7782341900000000  0.7500000000000000   0.2217658100000000  0.2947361000000000  0.7500000000000000   0.7052639000000001  0.9270297000000000  0.7500000000000000   0.7052639000000001  0.7782341900000000  0.2500000000000000   0.2217658100000000  0.9270297000000000  0.2500000000000000   0.0729703000000000  0.2947361000000000  0.2500000000000000   0.2712317300000000  0.0656061800000000  0.7500000000000000   0.9343938200000000  0.2056255500000000  0.7500000000000000   0.7943744500000001  0.7287682700000000  0.7500000000000000   0.7943744500000001  0.0656061800000000  0.2500000000000000   0.9343938200000000  0.7287682700000000  0.2500000000000000   0.2712317300000000  0.2056255500000000  0.2500000000000000   0.0729973500000000  0.6410480900000000  0.8912575700000001   0.3589519100000000  0.4319492600000000  0.6087424299999999   0.5680507400000000  0.9270026500000000  0.6087424299999999   0.5680507400000000  0.9270026500000000  0.8912575700000001   0.3589519100000000  0.4319492600000000  0.8912575700000001   0.5680507400000000  0.6410480900000000  0.1087424300000000   0.3589519100000000  0.9270026500000000  0.1087424300000000   0.0729973500000000  0.4319492600000000  0.1087424300000000   0.3589519100000000  0.9270026500000000  0.3912575700000000   0.0729973500000000  0.4319492600000000  0.3912575700000000   0.0729973500000000  0.6410480900000000  0.6087424299999999   0.5680507400000000  0.6410480900000000  0.3912575700000000vasp-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     3     3     2 0.000 0.000 0.000