# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f116113-64ad-458d-b28d-1b82f55b0c8f/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 K2Ta2(OF2)3 / Pnma (62) / materials id 6651](https://mdr.nims.go.jp/datasets/22ed1358-3cd6-456b-ac88-dfada2458861)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 O F K Ta   1.0    10.2780434500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6191113499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5357848000000001 O F K Ta  12  24   8   8Direct   0.3680627000000000  0.9988490300000000  0.4277764000000000   0.6319372999999999  0.4988490300000000  0.5722236000000001   0.8680627000000000  0.5011509700000000  0.0722236000000000   0.1319373000000000  0.0011509700000000  0.9277763999999999   0.6319372999999999  0.0011509700000000  0.5722236000000001   0.3680627000000000  0.5011509700000000  0.4277764000000000   0.1319373000000000  0.4988490300000000  0.9277763999999999   0.8680627000000000  0.9988490300000000  0.0722236000000000   0.8939924400000000  0.2500000000000000  0.9034823500000000   0.1060075600000000  0.7500000000000000  0.0965176500000000   0.3939924400000000  0.2500000000000000  0.5965176500000000   0.6060075600000000  0.7500000000000000  0.4034823500000000   0.6466787100000000  0.2500000000000000  0.1061159100000000   0.3533212900000000  0.7500000000000000  0.8938840900000000   0.1466787100000000  0.2500000000000000  0.3938840900000000   0.8533212900000000  0.7500000000000000  0.6061159100000000   0.7672042400000000  0.7500000000000000  0.2166874900000000   0.2327957600000000  0.2500000000000000  0.7833125100000000   0.2672042400000000  0.7500000000000000  0.2833125100000000   0.7327957600000000  0.2500000000000000  0.7166874900000000   0.9873665000000000  0.9871178800000000  0.2417607800000000   0.0126335000000000  0.4871178800000000  0.7582392200000000   0.4873665000000000  0.5128821200000000  0.2582392200000000   0.5126335000000000  0.0128821200000000  0.7417607800000000   0.0126335000000000  0.0128821200000000  0.7582392200000000   0.9873665000000000  0.5128821200000000  0.2417607800000000   0.5126335000000000  0.4871178800000000  0.7417607800000000   0.4873665000000000  0.9871178800000000  0.2582392200000000   0.8351428700000000  0.9851050099999999  0.4483948600000000   0.1648571300000000  0.4851050100000000  0.5516051399999999   0.3351428700000000  0.5148949900000002  0.0516051400000000   0.6648571300000000  0.0148949900000000  0.9483948600000000   0.1648571300000000  0.0148949900000000  0.5516051399999999   0.8351428700000000  0.5148949900000002  0.4483948600000000   0.6648571300000000  0.4851050100000000  0.9483948600000000   0.3351428700000000  0.9851050099999999  0.0516051400000000   0.7452093200000001  0.2500000000000000  0.2909893700000000   0.2547906800000000  0.7500000000000000  0.7090106300000000   0.2452093200000000  0.2500000000000000  0.2090106300000000   0.7547906799999999  0.7500000000000000  0.7909893700000000   0.9395706600000000  0.2500000000000000  0.5997115700000000   0.0604293400000000  0.7500000000000000  0.4002884300000000   0.4395706600000000  0.2500000000000000  0.9002884300000000   0.5604293400000000  0.7500000000000000  0.0997115700000000   0.7816253200000001  0.2500000000000000  0.0085506900000000   0.2183746800000000  0.7500000000000000  0.9914493100000000   0.2816253200000000  0.2500000000000000  0.4914493100000000   0.7183746799999999  0.7500000000000000  0.5085506900000001   0.5646062199999999  0.2500000000000000  0.6492934500000000   0.4353937800000000  0.7500000000000000  0.3507065500000000   0.0646062200000000  0.2500000000000000  0.8507065500000000   0.9353937800000000  0.7500000000000000  0.1492934500000000vasp-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     4     1 0.000 0.000 0.000