# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76f6eb44-955b-482c-a54b-dd3758ba7903/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 BaZr(PO4)2 / C2/m (12) / materials id 556139](https://mdr.nims.go.jp/datasets/c415ee92-5473-426e-9839-157533836441)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     3 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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Zr P O   1.0     8.6090945600000008    0.0000000000000000    0.0138401000000000     0.0000000000000000    5.3290345400000003    0.0000000000000000    -0.4381181400000000    0.0000000000000000    7.8568094700000000 Ba Zr P O   2   2   4  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8617231900000000  0.5000000000000000  0.2231491200000000   0.1382768100000000  0.5000000000000000  0.7768508800000000   0.3617231900000000  0.0000000000000000  0.2231491200000000   0.6382768100000000  0.0000000000000000  0.7768508800000000   0.1878096800000000  0.5000000000000000  0.5945999700000000   0.8121903200000000  0.5000000000000000  0.4054000300000000   0.9624117800000000  0.7365890900000001  0.1907337800000000   0.9624117800000000  0.2634109100000000  0.1907337800000000   0.7253153700000000  0.5000000000000000  0.0879490100000000   0.0375882200000000  0.2634109100000000  0.8092662200000000   0.2746846300000000  0.5000000000000000  0.9120509900000000   0.0375882200000000  0.7365890900000001  0.8092662200000000   0.6878096800000000  0.0000000000000000  0.5945999700000000   0.3121903200000000  0.0000000000000000  0.4054000300000000   0.4624117800000000  0.2365890900000000  0.1907337800000000   0.4624117800000000  0.7634109099999999  0.1907337800000000   0.2253153700000000  0.0000000000000000  0.0879490100000000   0.5375882200000000  0.7634109099999999  0.8092662200000000   0.7746846300000000  0.0000000000000000  0.9120509900000000   0.5375882200000000  0.2365890900000000  0.8092662200000000vasp-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     4     2 0.000 0.000 0.000