# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53eaaa69-fe79-4106-88b5-3daca6897020/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 Ba2Sb2O5 / Pnma (62) / materials id 765493](https://mdr.nims.go.jp/datasets/62b69df0-ab30-48ea-b1b3-7d085614c9cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 Sb O   1.0    14.4050071699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3636546000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1036382200000006 Ba Sb O   8   8  20Direct   0.0736088900000000  0.2500000000000000  0.6254856500000000   0.4310158600000000  0.7500000000000000  0.6248049600000001   0.9310158600000000  0.7500000000000000  0.8751950400000000   0.5736088900000000  0.2500000000000000  0.8745143500000000   0.0689841400000000  0.2500000000000000  0.1248049600000000   0.4263911100000000  0.7500000000000000  0.1254856500000000   0.5689841400000000  0.2500000000000000  0.3751950400000000   0.9263911100000000  0.7500000000000000  0.3745143500000000   0.8183368900000000  0.2500000000000000  0.6324526500000001   0.6844982100000000  0.7500000000000000  0.6151837600000001   0.3183368900000000  0.2500000000000000  0.8675473499999999   0.1844982100000000  0.7500000000000000  0.8848162400000000   0.8155017900000000  0.2500000000000000  0.1151837600000000   0.6816631100000000  0.7500000000000000  0.1324526500000000   0.3155017900000000  0.2500000000000000  0.3848162400000000   0.1816631100000000  0.7500000000000000  0.3675473500000000   0.2792972700000000  0.2500000000000000  0.6267974000000001   0.9093079600000000  0.0241855600000000  0.6292951200000000   0.9093079600000000  0.4758144400000000  0.6292951200000000   0.5933826600000001  0.5246078199999999  0.6207958600000000   0.5933826600000001  0.9753921800000001  0.6207958600000000   0.4093079600000000  0.4758144400000000  0.8707048800000000   0.7792972700000000  0.2500000000000000  0.8732025999999999   0.0933826600000000  0.5246078199999999  0.8792041400000000   0.4093079600000000  0.0241855600000000  0.8707048800000000   0.0933826600000000  0.9753921800000001  0.8792041400000000   0.2207027300000000  0.7500000000000000  0.1267974000000000   0.5906920400000000  0.5241855600000001  0.1292951200000000   0.5906920400000000  0.9758144399999999  0.1292951200000000   0.9066173399999999  0.0246078200000000  0.1207958600000000   0.9066173399999999  0.4753921800000000  0.1207958600000000   0.7207027300000000  0.7500000000000000  0.3732026000000000   0.4066173400000000  0.0246078200000000  0.3792041400000000   0.4066173400000000  0.4753921800000000  0.3792041400000000   0.0906920400000000  0.5241855600000001  0.3707048800000000   0.0906920400000000  0.9758144399999999  0.3707048800000000vasp-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     1     3     2 0.000 0.000 0.000