# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e42e00bd-cb19-4861-90f1-aed00b433d8d/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 K3CO3F / R-3c (167) / materials id 8773](https://mdr.nims.go.jp/datasets/69e2a123-d66e-4328-bfd2-949d2e546eeb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 C O F K   1.0     7.5020435499999998    0.0000000000000000    0.0000000000000000    -3.7510217699999999    6.4969602899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2148716700000008 C O F K   6  18   6  18Direct   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.8405304400000000  0.9166666700000000   0.5071971100000000  0.6666666700000000  0.9166666700000000   0.1594695600000000  0.4928028900000000  0.9166666700000000   0.3333333300000000  0.4928028900000000  0.4166666700000000   0.5071971100000000  0.8405304400000000  0.4166666700000000   0.1594695600000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.1738637800000000  0.2500000000000000   0.1738637800000000  0.0000000000000000  0.2500000000000000   0.8261362200000000  0.8261362200000000  0.2500000000000000   0.0000000000000000  0.8261362200000000  0.7500000000000000   0.1738637800000000  0.1738637800000000  0.7500000000000000   0.8261362200000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.5071971100000000  0.5833333300000000   0.8405304400000000  0.3333333300000000  0.5833333300000000   0.4928028900000000  0.1594695600000000  0.5833333300000000   0.6666666700000000  0.1594695600000000  0.0833333300000000   0.8405304400000000  0.5071971100000000  0.0833333300000000   0.4928028900000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.5734577300000000  0.2500000000000000   0.5734577300000000  0.0000000000000000  0.2500000000000000   0.4265422700000000  0.4265422700000000  0.2500000000000000   0.6666666700000000  0.7598756100000000  0.0833333300000000   0.0932089400000000  0.3333333300000000  0.0833333300000000   0.2401243900000000  0.9067910600000000  0.0833333300000000   0.6666666700000000  0.9067910600000000  0.5833333300000000   0.2401243900000000  0.3333333300000000  0.5833333300000000   0.0932089400000000  0.7598756100000000  0.5833333300000000   0.3333333300000000  0.0932089400000000  0.4166666700000000   0.7598756100000000  0.6666666700000000  0.4166666700000000   0.9067910600000000  0.2401243900000000  0.4166666700000000   0.3333333300000000  0.2401243900000000  0.9166666700000000   0.9067910600000000  0.6666666700000000  0.9166666700000000   0.7598756100000000  0.0932089400000000  0.9166666700000000   0.0000000000000000  0.4265422700000000  0.7500000000000000   0.4265422700000000  0.0000000000000000  0.7500000000000000   0.5734577300000000  0.5734577300000000  0.7500000000000000vasp-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     1 0.000 0.000 0.000