# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bdeac31-56d5-4045-abd0-e73a52bd8ed7/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 Ba3(AsO4)2 / R-3m (166) / materials id 9783](https://mdr.nims.go.jp/datasets/0f5f3d4a-8866-456f-b7d6-deaeb7f2aed0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   9</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 As Ba   1.0     5.7631916800000003    0.0000000000000000    0.0000000000000000    -2.8815958300000002    4.9910703999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.2624776900000008 O As Ba  24   6   9Direct   0.6666666700000000  0.3333333300000000  0.0055194100000000   0.0000000000000000  0.0000000000000000  0.3278139200000000   0.4941592800000000  0.5058407200000000  0.2321995200000000   0.0116814600000000  0.5058407200000000  0.2321995200000000   0.4941592800000000  0.9883185400000000  0.2321995200000000   0.6549852100000000  0.8274926100000000  0.1011338100000000   0.1725073900000000  0.8274926100000000  0.1011338100000000   0.1725073900000000  0.3450147900000000  0.1011338100000000   0.3333333300000000  0.6666666700000000  0.3388527400000000   0.6666666700000000  0.3333333300000000  0.6611472600000000   0.1608259400000000  0.8391740599999999  0.5655328500000000   0.6783481300000000  0.8391740599999999  0.5655328500000000   0.1608259400000000  0.3216518700000000  0.5655328500000000   0.3216518700000000  0.1608259400000000  0.4344671500000000   0.8391740599999999  0.1608259400000000  0.4344671500000000   0.8391740599999999  0.6783481300000000  0.4344671500000000   0.0000000000000000  0.0000000000000000  0.6721860800000000   0.3333333300000000  0.6666666700000000  0.9944805900000000   0.8274926100000000  0.1725073900000000  0.8988661900000000   0.3450147900000000  0.1725073900000000  0.8988661900000000   0.8274926100000000  0.6549852100000000  0.8988661900000000   0.9883185400000000  0.4941592800000000  0.7678004800000000   0.5058407200000000  0.4941592800000000  0.7678004800000000   0.5058407200000000  0.0116814600000000  0.7678004800000000   0.3333333300000000  0.6666666700000000  0.2593038700000000   0.3333333300000000  0.6666666700000000  0.0740294700000000   0.0000000000000000  0.0000000000000000  0.5926372000000000   0.0000000000000000  0.0000000000000000  0.4073628000000000   0.6666666700000000  0.3333333300000000  0.9259705300000000   0.6666666700000000  0.3333333300000000  0.7406961300000000   0.6666666700000000  0.3333333300000000  0.1272302200000000   0.0000000000000000  0.0000000000000000  0.2061031100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.4605635600000000   0.6666666700000000  0.3333333300000000  0.5394364400000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.7938968900000000   0.3333333300000000  0.6666666700000000  0.8727697800000001   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     4     1 0.000 0.000 0.000