# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6b05cdc-c762-4f82-8472-6b61920751fb/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 K2Al2O3F2 / C2/m (12) / materials id 974451](https://mdr.nims.go.jp/datasets/1bdbab53-38b5-4886-a4ce-ece26b07b819)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 K Al O F   1.0    11.3057748100000008    0.0000000000000000   -0.0434686600000000     0.0000000000000000    8.1948556299999993    0.0000000000000000    -0.1590859900000000    0.0000000000000000    6.1361531400000002 K Al O F   8   8  12   8Direct   0.6614589500000000  0.5000000000000000  0.6685318499999999   0.8990420200000000  0.5000000000000000  0.2560343900000000   0.1009579800000000  0.5000000000000000  0.7439656100000001   0.3385410500000000  0.5000000000000000  0.3314681500000000   0.1614589500000000  0.0000000000000000  0.6685318499999999   0.3990420200000000  0.0000000000000000  0.2560343900000000   0.6009579800000000  0.0000000000000000  0.7439656100000001   0.8385410500000000  0.0000000000000000  0.3314681500000000   0.8742288000000000  0.2013241600000000  0.8540795700000000   0.1257712000000000  0.2013241600000000  0.1459204300000000   0.8742288000000000  0.7986758400000000  0.8540795700000000   0.1257712000000000  0.7986758400000000  0.1459204300000000   0.3742288000000000  0.7013241600000000  0.8540795700000000   0.6257712000000000  0.7013241600000000  0.1459204300000000   0.3742288000000000  0.2986758400000000  0.8540795700000000   0.6257712000000000  0.2986758400000000  0.1459204300000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.6243510500000000  0.5000000000000000  0.2350872600000000   0.0000000000000000  0.2632325700000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7367674300000000  0.0000000000000000   0.3756489500000000  0.5000000000000000  0.7649127400000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.1243510500000000  0.0000000000000000  0.2350872600000000   0.5000000000000000  0.7632325700000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.2367674300000000  0.0000000000000000   0.8756489500000000  0.0000000000000000  0.7649127400000000   0.8683283200000000  0.3163223400000000  0.6138186800000001   0.1316716800000000  0.3163223400000000  0.3861813200000000   0.8683283200000000  0.6836776600000001  0.6138186800000001   0.1316716800000000  0.6836776600000001  0.3861813200000000   0.3683283200000000  0.8163223400000000  0.6138186800000001   0.6316716800000000  0.8163223400000000  0.3861813200000000   0.3683283200000000  0.1836776600000000  0.6138186800000001   0.6316716800000000  0.1836776600000000  0.3861813200000000vasp-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     3 0.000 0.000 0.000