# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33327053-4611-4689-8622-4d0e4e657b61/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 Ba2Sc2O5 / Pnma (62) / materials id 770936](https://mdr.nims.go.jp/datasets/cc2be353-d5f4-4cb0-b941-65e0cbde2efa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  80</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/POSCAR-unitcell Ba Sc O   1.0     5.9043683299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.3105167400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0449718299999997 Ba Sc O   8   8  20Direct   0.4982123300000000  0.8910923900000000  0.0136880300000000   0.4982123300000000  0.6089076099999999  0.0136880300000000   0.9982123300000000  0.8910923900000000  0.4863119700000000   0.9982123300000000  0.6089076099999999  0.4863119700000000   0.0017876700000000  0.3910923900000000  0.5136880300000000   0.0017876700000000  0.1089076100000000  0.5136880300000000   0.5017876700000000  0.3910923900000000  0.9863119700000000   0.5017876700000000  0.1089076100000000  0.9863119700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0310674600000000  0.2500000000000000  0.0678375100000000   0.5310674600000000  0.2500000000000000  0.4321624900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.4689325400000000  0.7500000000000000  0.5678375099999999   0.9689325400000000  0.7500000000000000  0.9321624900000000   0.0094197400000000  0.8630171200000000  0.0479604000000000   0.0094197400000000  0.6369828799999999  0.0479604000000000   0.3528816500000000  0.2500000000000000  0.1551995800000000   0.2477810100000000  0.4926551600000000  0.2525603000000000   0.2477810100000000  0.0073448400000000  0.2525603000000000   0.7477810100000000  0.4926551600000000  0.2474397000000000   0.7477810100000000  0.0073448400000000  0.2474397000000000   0.8528816500000000  0.2500000000000000  0.3448004200000000   0.5094197400000000  0.8630171200000000  0.4520396000000000   0.5094197400000000  0.6369828799999999  0.4520396000000000   0.4905802600000000  0.3630171200000000  0.5479604000000000   0.4905802600000000  0.1369828800000000  0.5479604000000000   0.1471183500000000  0.7500000000000000  0.6551995800000000   0.2522189900000000  0.9926551600000000  0.7525603000000000   0.2522189900000000  0.5073448400000000  0.7525603000000000   0.7522189900000000  0.9926551600000000  0.7474396999999999   0.7522189900000000  0.5073448400000000  0.7474396999999999   0.6471183500000000  0.7500000000000000  0.8448004200000000   0.9905802600000000  0.3630171200000000  0.9520396000000000   0.9905802600000000  0.1369828800000000  0.9520396000000000vasp-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     1     3 0.000 0.000 0.000