# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/646fbe96-fa58-4648-9785-c06947ff4984/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 BaZn2Si2O7 / Cmcm (63) / materials id 560441](https://mdr.nims.go.jp/datasets/213059df-9ace-41eb-bae6-d77fd888cd1f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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 Zn Si O   1.0    12.9559066699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9139080499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5965790200000001 Ba Zn Si O   4   8   8  28Direct   0.0000000000000000  0.7742892299999999  0.2500000000000000   0.0000000000000000  0.2257107700000000  0.7500000000000000   0.5000000000000000  0.2742892300000000  0.2500000000000000   0.5000000000000000  0.7257107700000001  0.7500000000000000   0.2243415200000000  0.5000000000000000  0.0000000000000000   0.7756584800000000  0.5000000000000000  0.0000000000000000   0.2243415200000000  0.5000000000000000  0.5000000000000000   0.7756584800000000  0.5000000000000000  0.5000000000000000   0.7243415200000001  0.0000000000000000  0.0000000000000000   0.2756584800000000  0.0000000000000000  0.0000000000000000   0.7243415200000001  0.0000000000000000  0.5000000000000000   0.2756584800000000  0.0000000000000000  0.5000000000000000   0.1193195500000000  0.7951120400000000  0.7500000000000000   0.8806804500000001  0.7951120400000000  0.7500000000000000   0.1193195500000000  0.2048879600000000  0.2500000000000000   0.8806804500000001  0.2048879600000000  0.2500000000000000   0.6193195499999999  0.2951120400000000  0.7500000000000000   0.3806804500000000  0.2951120400000000  0.7500000000000000   0.6193195499999999  0.7048879600000000  0.2500000000000000   0.3806804500000000  0.7048879600000000  0.2500000000000000   0.6928543899999999  0.5336961900000000  0.2500000000000000   0.8683551200000000  0.3103975900000000  0.0416358400000000   0.6928543899999999  0.4663038100000000  0.7500000000000000   0.8683551200000000  0.3103975900000000  0.4583641600000000   0.3071456100000000  0.4663038100000000  0.7500000000000000   0.0000000000000000  0.8805887100000001  0.7500000000000000   0.1316448800000000  0.6896024100000000  0.9583641600000000   0.1316448800000000  0.3103975900000000  0.0416358400000000   0.1316448800000000  0.6896024100000000  0.5416358400000000   0.8683551200000000  0.6896024100000000  0.5416358400000000   0.0000000000000000  0.1194112900000000  0.2500000000000000   0.1316448800000000  0.3103975900000000  0.4583641600000000   0.8683551200000000  0.6896024100000000  0.9583641600000000   0.3071456100000000  0.5336961900000000  0.2500000000000000   0.1928543900000000  0.0336961900000000  0.2500000000000000   0.3683551200000000  0.8103975900000000  0.0416358400000000   0.1928543900000000  0.9663038100000000  0.7500000000000000   0.3683551200000000  0.8103975900000000  0.4583641600000000   0.8071456100000001  0.9663038100000000  0.7500000000000000   0.5000000000000000  0.3805887100000000  0.7500000000000000   0.6316448800000001  0.1896024100000000  0.9583641600000000   0.6316448800000001  0.8103975900000000  0.0416358400000000   0.6316448800000001  0.1896024100000000  0.5416358400000000   0.3683551200000000  0.1896024100000000  0.5416358400000000   0.5000000000000000  0.6194112899999999  0.2500000000000000   0.6316448800000001  0.8103975900000000  0.4583641600000000   0.3683551200000000  0.1896024100000000  0.9583641600000000   0.8071456100000001  0.0336961900000000  0.2500000000000000vasp-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     2     3     3 0.000 0.000 0.000