# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96f1234e-f56d-4259-a781-a3cdd182cf88/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 Ba3B(PO4)3 / Ibca (73) / materials id 6578](https://mdr.nims.go.jp/datasets/3a13bac0-5715-4da7-a0a1-e2e67ccc28e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</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.      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0.2500000000000000  0.6823699500000000   0.5000000000000000  0.2500000000000000  0.3176300500000000   0.6001827300000000  0.4261748000000000  0.6372054400000000   0.6001827300000000  0.5738251999999999  0.8627945600000000   0.8998172700000000  0.5738251999999999  0.1372054400000000   0.8998172700000000  0.4261748000000000  0.3627945600000000   0.3998172700000000  0.5738251999999999  0.3627945600000000   0.3998172700000000  0.4261748000000000  0.1372054400000000   0.1001827300000000  0.4261748000000000  0.8627945600000000   0.1001827300000000  0.5738251999999999  0.6372054400000000vasp-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     1     1 0.000 0.000 0.000