# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d67a98c-acda-4894-9a1b-952dcfee093b/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 Ba5As3ClO12 / P6_3/m (176) / materials id 556761](https://mdr.nims.go.jp/datasets/5323f23f-28b1-4c71-a3c5-b7024c9eb76b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 As Cl O   1.0    10.5507193699999995    0.0000000000000000    0.0000000000000000    -5.2753596900000002    9.1371909900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7329400300000000 Ba As Cl O  10   6   2  24Direct   0.6666666700000000  0.3333333300000000  0.4986836800000000   0.3333333300000000  0.6666666700000000  0.5013163199999999   0.0109179700000000  0.7557731100000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9986836800000000   0.7448551299999999  0.9890820299999999  0.7500000000000000   0.2442268900000000  0.2551448700000000  0.7500000000000000   0.7557731100000000  0.7448551299999999  0.2500000000000000   0.9890820299999999  0.2442268900000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0013163200000000   0.2551448700000000  0.0109179700000000  0.2500000000000000   0.9647977300000000  0.3709729600000000  0.7500000000000000   0.5938247600000000  0.9647977300000000  0.2500000000000000   0.3709729600000000  0.4061752400000000  0.2500000000000000   0.4061752400000000  0.0352022700000000  0.7500000000000000   0.0352022700000000  0.6290270400000000  0.2500000000000000   0.6290270400000000  0.5938247600000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6440817700000000  0.9049105600000000  0.0729682400000000   0.3302945800000000  0.8500958500000000  0.7500000000000000   0.3559182300000000  0.0950894400000000  0.5729682400000000   0.4072082200000000  0.8780904300000000  0.2500000000000000   0.0950894400000000  0.7391711999999999  0.4270317600000000   0.6697054200000000  0.1499041500000000  0.2500000000000000   0.8500958500000000  0.5198012700000000  0.2500000000000000   0.1219095700000000  0.5291177899999999  0.2500000000000000   0.5927917800000000  0.1219095700000000  0.7500000000000000   0.7391711999999999  0.6440817700000000  0.9270317600000000   0.0950894400000000  0.7391711999999999  0.0729682400000000   0.8780904300000000  0.4708822100000000  0.7500000000000000   0.4708822100000000  0.5927917800000000  0.2500000000000000   0.9049105600000000  0.2608288000000000  0.9270317600000000   0.9049105600000000  0.2608288000000000  0.5729682400000000   0.4801987300000000  0.3302945800000000  0.2500000000000000   0.3559182300000000  0.0950894400000000  0.9270317600000000   0.7391711999999999  0.6440817700000000  0.5729682400000000   0.1499041500000000  0.4801987300000000  0.7500000000000000   0.2608288000000000  0.3559182300000000  0.0729682400000000   0.5198012700000000  0.6697054200000000  0.7500000000000000   0.2608288000000000  0.3559182300000000  0.4270317600000000   0.6440817700000000  0.9049105600000000  0.4270317600000000   0.5291177899999999  0.4072082200000000  0.7500000000000000vasp-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     3 0.000 0.000 0.000