# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d9b6018-0812-41f1-b168-9698814c8169/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 Ba5B4(O5F)2 / C2/c (15) / materials id 557176](https://mdr.nims.go.jp/datasets/a82cf1f6-6986-48e1-a41d-4d5826fdb3f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 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>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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 B O F   1.0    20.7005389999999991    0.0000000000000000    0.0222379600000000     0.0000000000000000    7.1047223199999996    0.0000000000000000    -0.7792866800000000    0.0000000000000000    8.5346654100000006 Ba B O F  20  16  40   8Direct   0.0000000000000000  0.5536545900000001  0.7500000000000000   0.4150593200000000  0.3831772400000000  0.3925338000000000   0.5000000000000000  0.9463454100000001  0.2500000000000000   0.1997002900000000  0.6134477500000000  0.8053962900000000   0.3002997100000000  0.8865522500000000  0.1946037100000000   0.0849406800000000  0.8831772400000000  0.1074662000000000   0.3002997100000000  0.1134477500000000  0.6946037100000000   0.4150593200000000  0.6168227600000000  0.8925338000000000   0.0849406800000000  0.1168227600000000  0.6074662000000000   0.1997002900000000  0.3865522500000000  0.3053962900000000   0.5000000000000000  0.0536545900000000  0.7500000000000000   0.9150593200000000  0.8831772400000000  0.3925338000000000   0.0000000000000000  0.4463454100000000  0.2500000000000000   0.6997002900000000  0.1134477500000000  0.8053962900000000   0.8002997100000000  0.3865522500000000  0.1946037100000000   0.5849406800000000  0.3831772400000000  0.1074662000000000   0.8002997100000000  0.6134477500000000  0.6946037100000000   0.9150593200000000  0.1168227600000000  0.8925338000000000   0.5849406800000000  0.6168227600000000  0.6074662000000000   0.6997002900000000  0.8865522500000000  0.3053962900000000   0.1885247700000000  0.8687100500000000  0.4153753300000000   0.4059981200000000  0.8165269400000000  0.5062488300000000   0.3114752300000000  0.3687100500000000  0.0846246600000000   0.3114752300000000  0.6312899500000000  0.5846246600000000   0.0940018800000000  0.3165269500000000  0.9937511700000000   0.0940018800000000  0.6834730500000000  0.4937511700000000   0.1885247700000000  0.1312899500000000  0.9153753300000000   0.4059981200000000  0.1834730600000000  0.0062488300000000   0.6885247700000000  0.3687100500000000  0.4153753400000000   0.9059981200000000  0.3165269500000000  0.5062488300000000   0.8114752300000000  0.8687100500000000  0.0846246700000000   0.8114752300000000  0.1312899500000000  0.5846246700000000   0.5940018800000000  0.8165269400000000  0.9937511700000000   0.5940018800000000  0.1834730600000000  0.4937511700000000   0.6885247700000000  0.6312899500000000  0.9153753400000000   0.9059981200000000  0.6834730500000000  0.0062488300000000   0.3497314100000000  0.2996682600000000  0.9648569000000000   0.3497314100000000  0.7003317400000000  0.4648569000000000   0.0411882800000000  0.7697750300000000  0.4169105600000000   0.4588117200000000  0.2697750300000000  0.0830894400000000   0.1869321000000000  0.2378069600000000  0.7823399100000000   0.0952482200000000  0.5000086300000000  0.5404084300000001   0.0411882800000000  0.2302249700000000  0.9169105600000000   0.2783221200000000  0.4684327400000000  0.5592729800000000   0.1869321000000000  0.7621930400000000  0.2823399100000000   0.4047517800000000  0.9999913700000000  0.4595915700000000   0.0952482200000000  0.4999913700000000  0.0404084300000000   0.2783221200000000  0.5315672600000000  0.0592729800000000   0.2216778800000000  0.9684327400000000  0.9407270200000000   0.2216778800000000  0.0315672600000000  0.4407270200000000   0.4588117200000000  0.7302249700000000  0.5830894400000000   0.3130679000000000  0.7378069600000000  0.7176600900000000   0.1502685900000000  0.2003317400000000  0.0351431000000000   0.4047517800000000  0.0000086300000000  0.9595915699999999   0.1502685900000000  0.7996682600000000  0.5351431000000000   0.3130679000000000  0.2621930400000000  0.2176600900000000   0.8497314100000000  0.7996682600000000  0.9648569000000000   0.8497314100000000  0.2003317400000000  0.4648569000000000   0.5411882800000001  0.2697750300000000  0.4169105600000000   0.9588117200000000  0.7697750300000000  0.0830894400000000   0.6869320999999999  0.7378069600000000  0.7823399100000000   0.5952482200000000  0.0000086300000000  0.5404084300000001   0.5411882800000001  0.7302249700000000  0.9169105600000000   0.7783221200000000  0.9684327400000000  0.5592729800000000   0.6869320999999999  0.2621930400000000  0.2823399100000000   0.9047517800000000  0.4999913700000000  0.4595915700000000   0.5952482200000000  0.9999913700000000  0.0404084300000000   0.7783221200000000  0.0315672600000000  0.0592729800000000   0.7216778800000000  0.4684327400000000  0.9407270200000000   0.7216778800000000  0.5315672600000000  0.4407270200000000   0.9588117200000000  0.2302249700000000  0.5830894400000000   0.8130679000000001  0.2378069600000000  0.7176600900000000   0.6502685900000000  0.7003317400000000  0.0351431000000000   0.9047517800000000  0.5000086300000000  0.9595915699999999   0.6502685900000000  0.2996682600000000  0.5351431000000000   0.8130679000000001  0.7621930400000000  0.2176600900000000   0.4187729200000000  0.3225744700000000  0.6965307000000001   0.4187729200000000  0.6774255300000001  0.1965307000000000   0.0812270800000000  0.1774255300000000  0.3034693000000000   0.0812270800000000  0.8225744699999999  0.8034692999999999   0.9187729200000000  0.8225744699999999  0.6965307000000001   0.9187729200000000  0.1774255300000000  0.1965307000000000   0.5812270800000000  0.6774255300000001  0.3034693000000000   0.5812270800000000  0.3225744700000000  0.8034692999999999vasp-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     1     3     2 0.000 0.000 0.000