# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/707d402d-5d36-4120-85d8-33aaf43af84d/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 K2TiOF4 / Pna2_1 (33) / materials id 556623](https://mdr.nims.go.jp/datasets/393f34ae-7b0a-4a06-bdd1-ef1f94272183)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 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>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</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 Ti O F   1.0    20.2023457399999984    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9606358600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3513981499999996 K Ti O F  32  16  16  64Direct   0.4935965200000000  0.0188583900000000  0.6740952700000000   0.9935965200000000  0.4811416100000000  0.6740952700000000   0.7499577300000000  0.2058049300000000  0.6641957900000000   0.3330236800000000  0.5485154400000001  0.5289849599999998   0.5063587899999999  0.4811535300000000  0.6542852299999999   0.6668787500000000  0.9516702200000000  0.7992620300000000   0.7500187200000000  0.1661079000000000  0.1641647500000000   0.0819574500000000  0.7664488000000000  0.5193628600000000   0.4936412100000000  0.5188464699999999  0.1542852300000000   0.0064034800000000  0.5188583900000000  0.1740952700000000   0.4180283800000000  0.7665111000000000  0.8088071300000000   0.4180425500000000  0.2664488000000000  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0.8552453600000001   0.9679216100000000  0.6615708300000001  0.4820298100000000   0.1123356100000000  0.8666784100000000  0.1335407400000000   0.3625628000000000  0.4517455400000000  0.1541214400000000   0.1495203500000000  0.7499887500000000  0.8483107500000000   0.0320783900000000  0.3384291700000000  0.9820298100000000   0.8876643900000000  0.1333215900000000  0.6335407399999999   0.7950141700000000  0.3287185000000000  0.9680154300000000   0.3504796500000000  0.2499887500000000  0.3483107500000000   0.6123356099999999  0.6333215900000000  0.1335407400000000   0.4010800900000000  0.0529553600000000  0.9728078400000000   0.8625085700000000  0.5481618800000000  0.6738608699999999   0.7049858300000000  0.8287185000000000  0.4680154300000000   0.6121697600000000  0.1334160500000000  0.6941173300000000   0.5989293700000000  0.4470560300000000  0.3552453600000000   0.9010800900000000  0.4470446400000000  0.9728078400000000   0.2819678000000000  0.4619328000000000  0.8680656700000000   0.9586014500000000  0.3672529700000000  0.3793071100000000   0.0413985500000000  0.6327470300000000  0.8793071100000001vasp-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     2     3 0.000 0.000 0.000