# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f423e767-37c1-4b66-8c23-21ff16c6fa10/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 BaZnSiO4 / P6_3 (173) / materials id 561305](https://mdr.nims.go.jp/datasets/cde0341e-81a4-4168-a99e-901599a622f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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     9.0975532200000000    0.0000000200000000    0.0000000000000000    -4.5487766299999999    7.8787121899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7188657500000009 Ba Zn Si O   6   6   6  24Direct   0.6666666700000000  0.3333333300000000  0.2231079200000000   0.6666666700000000  0.3333333300000000  0.7247815200000001   0.3333333300000000  0.6666666700000000  0.2247815200000000   0.0000000000000000  0.0000000000000000  0.2547697300000000   0.3333333300000000  0.6666666700000000  0.7231079200000000   0.0000000000000000  0.0000000000000000  0.7547697300000000   0.3298969500000000  0.0110607800000000  0.5361272000000000   0.6701030500000000  0.9889392200000000  0.0361272000000000   0.0110607800000000  0.6811638099999999  0.0361272000000000   0.9889392200000000  0.3188361900000000  0.5361272000000000   0.6811638099999999  0.6701030500000000  0.5361272000000000   0.3188361900000000  0.3298969500000000  0.0361272000000000   0.0125309800000000  0.6725795500000000  0.4351551500000000   0.3274204500000000  0.3399514200000000  0.4351551500000000   0.6725795500000000  0.6600485800000000  0.9351551500000000   0.9874690200000000  0.3274204500000000  0.9351551500000000   0.6600485800000000  0.9874690200000000  0.4351551500000000   0.3399514200000000  0.0125309800000000  0.9351551500000000   0.6517678499999999  0.9313769500000000  0.2551825900000000   0.9024187100000000  0.4391179400000000  0.9962091700000000   0.1953667000000000  0.4344168600000000  0.9520492100000000   0.1451902200000000  0.2328473300000000  0.5253902699999999   0.0876571200000000  0.8548097800000000  0.5253902699999999   0.2328473300000000  0.0876571200000000  0.0253902700000000   0.4344168600000000  0.2390501700000000  0.4520492100000000   0.5366992100000000  0.0975812900000000  0.9962091700000000   0.7671526700000000  0.9123428800000000  0.5253902699999999   0.4391179400000000  0.5366992100000000  0.4962091700000000   0.8548097800000000  0.7671526700000000  0.0253902700000000   0.2796090900000000  0.3482321500000000  0.2551825900000000   0.5655831400000000  0.7609498299999999  0.9520492100000000   0.3482321500000000  0.0686230500000000  0.7551825900000000   0.8046333000000000  0.5655831400000000  0.4520492100000000   0.4633007900000000  0.9024187100000000  0.4962091700000000   0.9313769500000000  0.2796090900000000  0.7551825900000000   0.7609498299999999  0.1953667000000000  0.4520492100000000   0.9123428800000000  0.1451902200000000  0.0253902700000000   0.0975812900000000  0.5608820600000000  0.4962091700000000   0.7203909100000000  0.6517678499999999  0.7551825900000000   0.2390501700000000  0.8046333000000000  0.9520492100000000   0.0686230500000000  0.7203909100000000  0.2551825900000000   0.5608820600000000  0.4633007900000000  0.9962091700000000vasp-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