# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d281dfb-2aed-4bff-bc0f-b45d95d9f9d8/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 BaZnAs2O7 / P2_1/c (14) / materials id 554083](https://mdr.nims.go.jp/datasets/6054f8bd-b9ad-4d27-b935-e9ffc020d983)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As O   1.0     5.6577130300000000    0.0000000000000000    0.0016320300000000     0.0000000000000000    8.5197268299999998    0.0000000000000000    -5.6175071100000000    0.0000000000000000   13.3494618700000007 Ba Zn As O   4   4   8  28Direct   0.0004550400000000  0.6531732900000000  0.7858010400000000   0.9995449600000000  0.1531732900000000  0.7141989600000000   0.9995449600000000  0.3468267100000000  0.2141989600000000   0.0004550400000000  0.8468267100000000  0.2858010400000000   0.7195393100000000  0.1490130600000000  0.3869938500000000   0.2804606900000000  0.6490130599999999  0.1130061500000000   0.7195393100000000  0.3509869400000000  0.8869938500000000   0.2804606900000000  0.8509869400000000  0.6130061500000000   0.4079983000000000  0.0330241400000000  0.1573858500000000   0.6580168900000001  0.6838504900000000  0.9872516099999999   0.5920017000000000  0.5330241400000000  0.3426141500000000   0.4079983000000000  0.4669758600000000  0.6573858500000000   0.3419831100000000  0.1838504900000000  0.5127483900000001   0.6580168900000001  0.8161495100000000  0.4872516100000000   0.5920017000000000  0.9669758600000000  0.8426141500000000   0.3419831100000000  0.3161495100000000  0.0127483900000000   0.3267857400000000  0.3873994600000000  0.5361857100000000   0.3208168700000000  0.6217334299999999  0.2642123900000000   0.6732142600000000  0.8873994600000000  0.9638142900000000   0.9088834600000000  0.8375113100000000  0.5976481499999999   0.8386312499999999  0.5595266800000001  0.3092371500000000   0.3620694800000000  0.8508013400000000  0.4847248800000000   0.3055697500000000  0.4087298500000000  0.1098496700000000   0.6791831300000000  0.1217334300000000  0.2357876100000000   0.0911165400000000  0.3375113100000000  0.9023518500000000   0.6379305200000001  0.3508013400000000  0.0152751200000000   0.6944302500000000  0.5912701499999999  0.8901503300000000   0.1613687500000000  0.4404733200000000  0.6907628500000000   0.0911165400000000  0.1624886900000000  0.4023518500000000   0.3267857400000000  0.1126005400000000  0.0361857100000000   0.6732142600000000  0.6126005400000001  0.4638142900000000   0.5136193100000002  0.3448883500000000  0.3513760800000000   0.5136193100000002  0.1551116500000000  0.8513760800000000   0.6791831300000000  0.3782665700000000  0.7357876100000000   0.4863806900000000  0.8448883500000000  0.1486239200000000   0.8386312499999999  0.9404733199999999  0.8092371500000000   0.4863806900000000  0.6551116500000000  0.6486239200000000   0.1613687500000000  0.0595266800000000  0.1907628500000000   0.3055697500000000  0.0912701500000000  0.6098496700000000   0.6944302500000000  0.9087298500000001  0.3901503300000000   0.3620694800000000  0.6491986599999999  0.9847248800000000   0.3208168700000000  0.8782665700000000  0.7642123900000000   0.9088834600000000  0.6624886900000000  0.0976481500000000   0.6379305200000001  0.1491986600000000  0.5152751200000000vasp-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     4     2     1 0.000 0.000 0.000