# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c41b4dfe-fc34-4080-826d-4f61e2d41754/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 BaBePO4F / Cc (9) / materials id 754604](https://mdr.nims.go.jp/datasets/e305568f-f8ee-4b04-9dcf-9ffe6664b8dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 Be P O F   1.0     6.8804947900000002    0.0000000000000000    0.0018932800000000     0.0000000000000000    6.8755463099999998    0.0000000000000000    -3.3817040399999998    0.0000000000000000    8.3914823399999996 Ba Be P O F   4   4   4  16   4Direct   0.6214792300000000  0.3744154700000000  0.9999712700000000   0.1214792300000000  0.1255845300000000  0.4999712700000000   0.1214792300000000  0.8744154700000000  0.9999712700000000   0.6214792300000000  0.6255845300000000  0.4999712700000000   0.2156837400000000  0.6175774000000001  0.6637101100000000   0.2156837400000000  0.3824226000000000  0.1637101100000000   0.7156837400000000  0.1175774000000000  0.6637101100000000   0.7156837400000000  0.8824225999999999  0.1637101100000000   0.0531521000000000  0.3640599900000000  0.8345776800000000   0.0531521000000000  0.6359400100000000  0.3345776800000000   0.5531520999999999  0.8640599900000000  0.8345776800000000   0.5531520999999999  0.1359400100000000  0.3345776800000000   0.8371513700000000  0.3247926800000000  0.6999781800000000   0.0190472700000000  0.3741174200000000  0.9949249900000000   0.7106904000000001  0.2947749800000000  0.3404118000000000   0.1319816600000000  0.5665122499999999  0.8040084000000001   0.0190472700000000  0.6258825800000001  0.4949249900000000   0.2106904000000000  0.2052250200000000  0.8404118000000000   0.1319816600000000  0.4334877500000000  0.3040084000000000   0.3371513700000000  0.1752073200000000  0.1999781800000000   0.3371513700000000  0.8247926800000001  0.6999781800000000   0.5190472699999999  0.8741174200000000  0.9949249900000000   0.2106904000000000  0.7947749800000000  0.3404118000000000   0.6319816600000000  0.0665122500000000  0.8040084000000001   0.5190472699999999  0.1258825800000000  0.4949249900000000   0.7106904000000001  0.7052250200000000  0.8404118000000000   0.6319816600000000  0.9334877500000001  0.3040084000000000   0.8371513700000000  0.6752073199999999  0.1999781800000000   0.3694613800000000  0.4547520600000000  0.6519889100000000   0.3694613800000000  0.5452479400000000  0.1519889100000000   0.8694613800000000  0.9547520600000000  0.6519889100000000   0.8694613800000000  0.0452479400000000  0.1519889100000000vasp-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