# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30c5da31-a6e1-4319-a873-0f95664f5642/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 BaY6Si3B6(O12F)2 / P3m1 (156) / materials id 554918](https://mdr.nims.go.jp/datasets/ae06a0cd-b898-4afd-a5e2-0ecdfebb7905)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  18</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   9</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</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 Y Si B O F   1.0    10.6111976200000004    0.0000000000000000    0.0000000000000000    -5.3055988200000002    9.1895667000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6869016300000004 Ba Y Si B O F   1   6   3   6  24   2Direct   0.0000000000000000  0.0000000000000000  0.9856001800000000   0.5697353400000000  0.7848676700000000  0.0472154400000000   0.2151323300000000  0.4302646600000000  0.0472154400000000   0.2151323300000000  0.7848676700000000  0.0472154400000000   0.7840346300000001  0.5680692300000000  0.9975135600000000   0.7840346300000001  0.2159653700000000  0.9975135600000000   0.4319307700000000  0.2159653700000000  0.9975135600000000   0.4923259700000000  0.9846519400000000  0.6001076800000000   0.0153480600000000  0.5076740300000000  0.6001076800000000   0.4923259700000000  0.5076740300000000  0.6001076800000000   0.7492166400000000  0.0001393800000000  0.5164382599999999   0.9998606200000000  0.7490772500000000  0.5164382599999999   0.2509227500000000  0.0001393800000000  0.5164382599999999   0.7492166400000000  0.7490772500000000  0.5164382599999999   0.2509227500000000  0.2507833600000000  0.5164382599999999   0.9998606200000000  0.2507833600000000  0.5164382599999999   0.4253026900000000  0.5746973100000000  0.8217708100000000   0.0279424000000000  0.3928747200000000  0.3747383000000000   0.2906521700000000  0.1453260900000000  0.4024564600000000   0.5700185300000000  0.4299814700000000  0.7679186600000000   0.1093478900000000  0.2186957900000000  0.3952088400000000   0.7361139999999999  0.7382865100000000  0.8205449900000000   0.3649323400000000  0.9720576000000000  0.3747383000000000   0.8599629400000000  0.4299814700000000  0.7679186600000000   0.4253026900000000  0.8506053900000000  0.8217708100000000   0.0021725100000000  0.2638860000000000  0.8205449900000000   0.6071252800000000  0.6350676600000000  0.3747383000000000   0.0279424000000000  0.6350676600000000  0.3747383000000000   0.7813042100000001  0.8906521100000000  0.3952088400000000   0.0021725100000000  0.7382865100000000  0.8205449900000000   0.3649323400000000  0.3928747200000000  0.3747383000000000   0.2617134900000000  0.9978274900000000  0.8205449900000000   0.6071252800000000  0.9720576000000000  0.3747383000000000   0.8546739100000000  0.1453260900000000  0.4024564600000000   0.1093478900000000  0.8906521100000000  0.3952088400000000   0.2617134900000000  0.2638860000000000  0.8205449900000000   0.7361139999999999  0.9978274900000000  0.8205449900000000   0.1493946100000000  0.5746973100000000  0.8217708100000000   0.5700185300000000  0.1400370600000000  0.7679186600000000   0.8546739100000000  0.7093478300000000  0.4024564600000000   0.3333333300000000  0.6666666700000000  0.2549762800000000   0.6666666700000000  0.3333333300000000  0.1993852900000000vasp-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     4 0.000 0.000 0.000