# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69a381ac-5b05-469d-ae54-1aa69cbfa0c8/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 Ca2AlF7 / Pnma (62) / materials id 29221](https://mdr.nims.go.jp/datasets/ec1c5e53-cfa0-4931-8f7e-11ce414d2218)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 F Al Ca   1.0     7.6718169899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9728671799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5074297300000001 F Al Ca  28   4   8Direct   0.1299846000000000  0.9294320100000000  0.3132966700000000   0.8700154000000000  0.4294320100000000  0.6867033300000001   0.6299846000000000  0.5705679900000000  0.1867033300000000   0.3700154000000000  0.0705679900000000  0.8132966699999999   0.8700154000000000  0.0705679900000000  0.6867033300000001   0.1299846000000000  0.5705679900000000  0.3132966700000000   0.3700154000000000  0.4294320100000000  0.8132966699999999   0.6299846000000000  0.9294320100000000  0.1867033300000000   0.2487993400000000  0.9273140600000001  0.5760812500000000   0.7512006600000000  0.4273140600000000  0.4239187500000000   0.7487993399999999  0.5726859399999999  0.9239187500000000   0.2512006600000000  0.0726859400000000  0.0760812500000000   0.6254659600000000  0.7500000000000000  0.6291418400000000   0.3745340400000000  0.2500000000000000  0.3708581600000000   0.1254659600000000  0.7500000000000000  0.8708581600000000   0.8745340400000000  0.2500000000000000  0.1291418400000000   0.9656198400000000  0.7500000000000000  0.5093205000000001   0.0343801600000000  0.2500000000000000  0.4906795000000000   0.4656198400000000  0.7500000000000000  0.9906795000000000   0.5343801600000000  0.2500000000000000  0.0093205000000000   0.9049948300000000  0.7500000000000000  0.1254776200000000   0.0950051700000000  0.2500000000000000  0.8745223799999999   0.4049948300000000  0.7500000000000000  0.3745223800000000   0.5950051700000001  0.2500000000000000  0.6254776200000001   0.7487993399999999  0.9273140600000001  0.9239187500000000   0.2512006600000000  0.4273140600000000  0.0760812500000000   0.2487993400000000  0.5726859399999999  0.5760812500000000   0.7512006600000000  0.0726859400000000  0.4239187500000000   0.8118470200000000  0.2500000000000000  0.5565969399999999   0.1881529800000000  0.7500000000000000  0.4434030600000000   0.3118470200000000  0.2500000000000000  0.9434030600000000   0.6881529800000000  0.7500000000000000  0.0565969400000000   0.3059061100000000  0.2500000000000000  0.6046755699999999   0.6940938900000000  0.7500000000000000  0.3953244300000000   0.8059061100000000  0.2500000000000000  0.8953244300000001   0.1940938900000000  0.7500000000000000  0.1046755700000000   0.6170840600000000  0.2500000000000000  0.2417383800000000   0.3829159400000000  0.7500000000000000  0.7582616200000000   0.1170840600000000  0.2500000000000000  0.2582616200000000   0.8829159400000000  0.7500000000000000  0.7417383799999999vasp-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