# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e367fe8-1bac-4d5d-83a1-03decd10fe15/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 K2Li14Pb3O14 / Immm (71) / materials id 504806](https://mdr.nims.go.jp/datasets/eeefb2fd-66d2-4429-929c-eb93855c6c77)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  56</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Pb K Li O   1.0     7.2672812799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9557347700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7825321899999995 Pb K Li O   6   4  28  28Direct   0.5000000000000000  0.5000000000000000  0.2280524000000000   0.0000000000000000  0.0000000000000000  0.2719476000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7280523999999999   0.5000000000000000  0.5000000000000000  0.7719476000000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2465253300000000  0.5000000000000000  0.0000000000000000   0.2534746700000000  0.0000000000000000  0.5000000000000000   0.7465253300000000  0.0000000000000000  0.5000000000000000   0.7534746700000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.8419778800000000  0.0000000000000000   0.0000000000000000  0.6580221200000000  0.5000000000000000   0.5000000000000000  0.1450862800000000  0.2696299700000000   0.0000000000000000  0.3549137200000000  0.2303700300000000   0.0000000000000000  0.6450862800000000  0.2303700300000000   0.5000000000000000  0.8549137200000000  0.2696299700000000   0.2278895200000000  0.3427315600000000  0.3658807300000000   0.7278895200000000  0.1572684400000000  0.1341192700000000   0.2721104800000000  0.8427315600000000  0.1341192700000000   0.7721104800000000  0.6572684400000000  0.3658807300000000   0.2721104800000000  0.1572684400000000  0.1341192700000000   0.7721104800000000  0.3427315600000000  0.3658807300000000   0.2278895200000000  0.6572684400000000  0.3658807300000000   0.7278895200000000  0.8427315600000000  0.1341192700000000   0.0000000000000000  0.3419778800000000  0.5000000000000000   0.5000000000000000  0.1580221200000000  0.0000000000000000   0.0000000000000000  0.6450862800000000  0.7696299700000000   0.5000000000000000  0.8549137200000000  0.7303700300000000   0.5000000000000000  0.1450862800000000  0.7303700300000000   0.0000000000000000  0.3549137200000000  0.7696299700000000   0.7278895200000000  0.8427315600000000  0.8658807300000000   0.2278895200000000  0.6572684400000000  0.6341192700000000   0.7721104800000000  0.3427315600000000  0.6341192700000000   0.2721104800000000  0.1572684400000000  0.8658807300000000   0.7721104800000000  0.6572684400000000  0.6341192700000000   0.2721104800000000  0.8427315600000000  0.8658807300000000   0.7278895200000000  0.1572684400000000  0.8658807300000000   0.2278895200000000  0.3427315600000000  0.6341192700000000   0.7923531300000000  0.5000000000000000  0.2491796900000000   0.2923531300000000  0.0000000000000000  0.2508203100000000   0.7076468700000000  0.0000000000000000  0.2508203100000000   0.2076468700000000  0.5000000000000000  0.2491796900000000   0.2040510900000000  0.5000000000000000  0.5000000000000000   0.2959489100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3125457800000000  0.3728100100000000   0.0000000000000000  0.1874542200000000  0.1271899900000000   0.0000000000000000  0.8125457800000000  0.1271899900000000   0.5000000000000000  0.6874542200000000  0.3728100100000000   0.5000000000000000  0.2833990400000000  0.1272249100000000   0.0000000000000000  0.2166009600000000  0.3727750900000000   0.0000000000000000  0.7833990399999999  0.3727750900000000   0.5000000000000000  0.7166009600000001  0.1272249100000000   0.2923531300000000  0.0000000000000000  0.7491796900000001   0.7923531300000000  0.5000000000000000  0.7508203099999999   0.2076468700000000  0.5000000000000000  0.7508203099999999   0.7076468700000000  0.0000000000000000  0.7491796900000001   0.7040510900000000  0.0000000000000000  0.0000000000000000   0.7959489100000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8125457800000000  0.8728100100000000   0.5000000000000000  0.6874542200000000  0.6271899900000000   0.5000000000000000  0.3125457800000000  0.6271899900000000   0.0000000000000000  0.1874542200000000  0.8728100100000000   0.0000000000000000  0.7833990399999999  0.6272249100000000   0.5000000000000000  0.7166009600000001  0.8727750900000000   0.5000000000000000  0.2833990400000000  0.8727750900000000   0.0000000000000000  0.2166009600000000  0.6272249100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000