# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04c033ab-0e71-40fc-ad54-52bedd636ed5/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 BaH6F8 / P-62c (190) / materials id 557810](https://mdr.nims.go.jp/datasets/3b2a6535-d2ed-4dad-8b99-448abf5437c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 H F   1.0     7.7704701399999996    0.0000000000000000    0.0000000000000000    -3.8852350800000002    6.7294245600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4646998500000006 Ba H F   4  24  32Direct   0.6666666700000000  0.3333333300000000  0.4374983600000000   0.3333333300000000  0.6666666700000000  0.9374983600000000   0.3333333300000000  0.6666666700000000  0.5625016400000000   0.6666666700000000  0.3333333300000000  0.0625016400000000   0.6174585699999999  0.8905226800000000  0.3349800400000000   0.1094773200000000  0.7269358900000000  0.1650199600000000   0.8295021300000001  0.8295021300000001  0.0000000000000000   0.8905226800000000  0.6174585699999999  0.8349800400000000   0.0274688400000000  0.3190321900000000  0.7500000000000000   0.2915633600000000  0.9725311600000000  0.7500000000000000   0.7269358900000000  0.1094773200000000  0.8349800400000000   0.2730641100000000  0.3825414300000000  0.1650199600000000   0.3825414300000000  0.2730641100000000  0.6650199600000000   0.2730641100000000  0.3825414300000000  0.3349800400000000   0.6809678100000001  0.7084366400000000  0.7500000000000000   0.1704978700000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1704978700000000  0.0000000000000000   0.6174585699999999  0.8905226800000000  0.1650199600000000   0.9725311600000000  0.2915633600000000  0.2500000000000000   0.3190321900000000  0.0274688400000000  0.2500000000000000   0.8905226800000000  0.6174585699999999  0.6650199600000000   0.8295021300000001  0.8295021300000001  0.5000000000000000   0.1704978700000000  0.0000000000000000  0.5000000000000000   0.3825414300000000  0.2730641100000000  0.8349800400000000   0.7084366400000000  0.6809678100000001  0.2500000000000000   0.1094773200000000  0.7269358900000000  0.3349800400000000   0.7269358900000000  0.1094773200000000  0.6650199600000000   0.0000000000000000  0.1704978700000000  0.5000000000000000   0.6846668700000000  0.8384867900000000  0.2500000000000000   0.4390923600000000  0.3717051300000000  0.8969717000000000   0.7300637100000000  0.5616501800000000  0.2500000000000000   0.4390923600000000  0.3717051300000000  0.6030283000000001   0.6282948699999999  0.0673872500000000  0.6030283000000001   0.1538199300000000  0.3153331300000000  0.2500000000000000   0.9326127500000000  0.5609076399999999  0.8969717000000000   0.9326127500000000  0.5609076399999999  0.6030283000000001   0.8315864700000000  0.2699362900000000  0.2500000000000000   0.0673872500000000  0.6282948699999999  0.3969717000000000   0.1615132100000000  0.8461800700000000  0.2500000000000000   0.1684135300000000  0.4383498200000000  0.7500000000000000   0.5609076399999999  0.9326127500000000  0.1030283000000000   0.0000000000000000  0.3014713300000000  0.5000000000000000   0.2699362900000000  0.8315864700000000  0.7500000000000000   0.3014713300000000  0.0000000000000000  0.5000000000000000   0.3717051300000000  0.4390923600000000  0.3969717000000000   0.3153331300000000  0.1538199300000000  0.7500000000000000   0.3014713300000000  0.0000000000000000  0.0000000000000000   0.5609076399999999  0.9326127500000000  0.3969717000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6985286700000000  0.6985286700000000  0.0000000000000000   0.0673872500000000  0.6282948699999999  0.1030283000000000   0.0000000000000000  0.3014713300000000  0.0000000000000000   0.8384867900000000  0.6846668700000000  0.7500000000000000   0.3717051300000000  0.4390923600000000  0.1030283000000000   0.6282948699999999  0.0673872500000000  0.8969717000000000   0.8461800700000000  0.1615132100000000  0.7500000000000000   0.5616501800000000  0.7300637100000000  0.7500000000000000   0.4383498200000000  0.1684135300000000  0.2500000000000000   0.6985286700000000  0.6985286700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000