# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6074f070-0b6b-42e1-9914-b55a35d3b8b3/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 K4TiO4 / P2_1/c (14) / materials id 769947](https://mdr.nims.go.jp/datasets/4fbf8af8-4e49-4a15-aa6c-528642de0804)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>  64</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 = 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   1.0    10.5390693199999994    0.0000000000000000   -0.0055417600000000     0.0000000000000000    6.6308649600000003    0.0000000000000000    -3.9278179000000000    0.0000000000000000    9.9836659099999991 K Ti O  16   4  16Direct   0.9430333200000000  0.4132775400000000  0.3077264100000000   0.8330662300000000  0.8982744600000000  0.4134921800000000   0.9430333200000000  0.0867224600000000  0.8077264100000000   0.6330871700000000  0.6720103800000000  0.1110678500000000   0.5655919400000000  0.2080812100000000  0.2003680500000000   0.8330662300000000  0.6017255400000000  0.9134921800000000   0.6330871700000000  0.8279896200000000  0.6110678500000000   0.4344080600000000  0.7080812100000000  0.2996319500000000   0.5655919400000000  0.2919187900000000  0.7003680500000000   0.3669128300000000  0.1720103800000000  0.3889321500000000   0.1669337700000000  0.3982744600000000  0.0865078200000000   0.4344080600000000  0.7919187900000000  0.7996319500000000   0.3669128300000000  0.3279896200000000  0.8889321500000000   0.0569666800000000  0.9132775399999999  0.1922735900000000   0.1669337700000000  0.1017255400000000  0.5865078200000000   0.0569666800000000  0.5867224600000001  0.6922735900000000   0.7561084300000001  0.1364926700000000  0.0072573000000000   0.7561084300000001  0.3635073300000000  0.5072573000000000   0.2438915700000000  0.6364926700000000  0.4927427000000000   0.2438915700000000  0.8635073300000000  0.9927427000000000   0.9235717600000000  0.2398603600000000  0.0313766600000000   0.7709112300000001  0.0067427200000000  0.1622856800000000   0.9235717600000000  0.2601396400000000  0.5313766599999998   0.6967440499999999  0.5341317999999999  0.3609470800000000   0.7709112300000001  0.4932572800000000  0.6622856800000000   0.6352580400000001  0.1524130500000000  0.4738911100000000   0.6967440499999999  0.9658682000000000  0.8609470800000000   0.3647419600000000  0.6524130500000000  0.0261088900000000   0.6352580400000001  0.3475869500000000  0.9738911099999999   0.3032559500000000  0.0341318000000000  0.1390529200000000   0.3647419600000000  0.8475869500000000  0.5261088900000002   0.2290887700000000  0.5067427200000000  0.3377143200000000   0.3032559500000000  0.4658682000000000  0.6390529200000000   0.0764282400000000  0.7398603600000000  0.4686233400000000   0.2290887700000000  0.9932572800000000  0.8377143200000000   0.0764282400000000  0.7601396400000000  0.9686233400000001vasp-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     3     2 0.000 0.000 0.000