# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45904794-c27c-459b-8cbd-2a522153397f/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 CaBePO4F / P2_1/c (14) / materials id 6899](https://mdr.nims.go.jp/datasets/934e6e03-8170-4b32-a389-7d29ba0fa235)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 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>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Be O F P Ca   1.0     4.7333459500000004    0.0000000000000000   -0.0043163000000000     0.0000000000000000    7.6572295600000002    0.0000000000000000    -0.1667224600000000    0.0000000000000000    9.7257320899999993 Be O F P Ca   4  16   4   4   4Direct   0.9554073400000000  0.9139257700000000  0.1624453600000000   0.0445926600000000  0.4139257700000000  0.3375546400000000   0.0445926600000000  0.0860742300000000  0.8375546400000000   0.9554073400000000  0.5860742299999999  0.6624453600000000   0.1843457900000000  0.1529520100000000  0.6925121700000000   0.8381932900000000  0.1086134000000000  0.1465792400000000   0.8381932900000000  0.3913866000000000  0.6465792400000000   0.1618067100000000  0.8913866000000000  0.8534207600000000   0.1843457900000000  0.3470479900000000  0.1925121700000000   0.8469687600000000  0.7187019900000000  0.5447641700000000   0.8156542099999999  0.6529520100000000  0.8074878300000000   0.1618067100000000  0.6086134000000001  0.3534207600000000   0.2556636400000000  0.5990546100000000  0.9612872700000000   0.7443363599999999  0.0990546100000000  0.5387127300000000   0.8469687600000000  0.7812980100000000  0.0447641700000000   0.2556636400000000  0.9009453900000000  0.4612872700000000   0.7443363599999999  0.4009453900000000  0.0387127300000000   0.1530312400000000  0.2187019900000000  0.9552358300000000   0.1530312400000000  0.2812980100000000  0.4552358300000000   0.8156542099999999  0.8470479900000000  0.3074878300000000   0.7137067400000000  0.4064236300000000  0.3245192400000000   0.7137067400000000  0.0935763700000000  0.8245192400000000   0.2862932600000000  0.5935763700000001  0.6754807600000000   0.2862932600000000  0.9064236300000000  0.1754807600000000   0.0244683900000000  0.7720996400000000  0.4193126800000000   0.9755316100000000  0.2720996400000000  0.0806873200000000   0.0244683900000000  0.7279003600000000  0.9193126800000000   0.9755316100000000  0.2279003600000000  0.5806873200000000   0.5031924000000000  0.6108788400000000  0.1700114700000000   0.4968076000000000  0.1108788400000000  0.3299885300000000   0.4968076000000000  0.3891211600000000  0.8299885300000001   0.5031924000000000  0.8891211600000000  0.6700114699999999vasp-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     4     3     2 0.000 0.000 0.000