# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a13d66d0-fa17-42f2-9d77-044e45d1d108/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 BaZn2(PO4)2 / P2_1/c (14) / materials id 6089](https://mdr.nims.go.jp/datasets/63a3c82e-e7e2-4163-8299-f9721d4dade5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 O P Zn Ba   1.0     8.5836990300000000    0.0000000000000000   -0.0062449500000000     0.0000000000000000    9.7773694399999993    0.0000000000000000    -0.2449729900000000    0.0000000000000000    9.1508246399999997 O P Zn Ba  32   8   8   4Direct   0.2722145600000000  0.5779686800000000  0.6935701200000000   0.7277854400000000  0.0779686800000000  0.8064298800000000   0.7277854400000000  0.4220313200000000  0.3064298800000000   0.2722145600000000  0.9220313200000000  0.1935701200000000   0.2049790300000000  0.3485854800000000  0.9904732500000000   0.7950209699999999  0.8485854800000000  0.5095267500000000   0.7950209699999999  0.6514145200000000  0.0095267500000000   0.2049790300000000  0.1514145200000000  0.4904732500000000   0.5548125699999999  0.3085336000000000  0.1159842900000000   0.4451874300000000  0.8085336000000000  0.3840157100000000   0.4451874300000000  0.6914663999999999  0.8840157100000000   0.5548125699999999  0.1914664000000000  0.6159842900000000   0.9229819200000000  0.3041078400000000  0.0459041800000000   0.0770180800000000  0.8041078400000000  0.4540958200000000   0.0770180800000000  0.6958921600000000  0.9540958200000000   0.9229819200000000  0.1958921600000000  0.5459041800000000   0.4557011900000000  0.1324490300000000  0.8718582300000000   0.5442988100000000  0.6324490300000001  0.6281417700000000   0.5442988100000000  0.8675509700000000  0.1281417700000000   0.4557011900000000  0.3675509700000000  0.3718582300000000   0.9925464400000000  0.1103054100000000  0.2970446900000000   0.0074535600000000  0.6103054100000000  0.2029553100000000   0.0074535600000000  0.8896945900000000  0.7029553100000000   0.9925464400000000  0.3896945900000000  0.7970446900000000   0.5072198900000000  0.0524811600000000  0.3061956100000000   0.4927801100000000  0.5524811600000000  0.1938043900000000   0.4927801100000000  0.9475188400000000  0.6938043899999999   0.5072198900000000  0.4475188400000000  0.8061956100000001   0.0581554000000000  0.3541589400000000  0.3752356500000000   0.9418446000000000  0.8541589400000000  0.1247643500000000   0.9418446000000000  0.6458410600000000  0.6247643500000000   0.0581554000000000  0.1458410600000000  0.8752356500000000   0.5588485200000000  0.4120495300000000  0.2428957100000000   0.4411514800000000  0.9120495300000000  0.2571042900000000   0.5588485200000000  0.0879504700000000  0.7428957100000000   0.4411514800000000  0.5879504700000000  0.7571042900000000   0.0483957600000000  0.2970327600000000  0.9268891700000000   0.9516042400000000  0.7970327600000000  0.5731108300000001   0.9516042400000000  0.7029672400000000  0.0731108300000000   0.0483957600000000  0.2029672400000000  0.4268891700000000   0.4167097600000000  0.3187273200000000  0.9414567000000000   0.5832902400000000  0.6812726800000000  0.0585433000000000   0.9276798300000000  0.4251026300000000  0.2098887900000000   0.5832902400000000  0.8187273200000000  0.5585433000000000   0.0723201700000000  0.5748973700000000  0.7901112100000001   0.9276798300000000  0.0748973700000000  0.7098887899999999   0.0723201700000000  0.9251026300000000  0.2901112100000000   0.4167097600000000  0.1812726800000000  0.4414567000000000   0.7464001300000001  0.0835884700000000  0.1046897300000000   0.2535998700000000  0.5835884700000000  0.3953102700000000   0.2535998700000000  0.9164115300000000  0.8953102700000000   0.7464001300000001  0.4164115300000000  0.6046897300000000vasp-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     2     2 0.000 0.000 0.000