# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c3e26e7-d699-4a47-b8b6-f10076f16997/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 KNa2Y(Si2O5)3 / Imma (74) / materials id 555155](https://mdr.nims.go.jp/datasets/c00622be-962e-40fd-b183-c4a5c361f12c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  60</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 Na Y Si O   1.0    15.0242203399999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5717370699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6605769000000006 K Na Y Si O   4   8   4  24  60Direct   0.0000000000000000  0.2500000000000000  0.4300956900000000   0.0000000000000000  0.7500000000000000  0.5699043100000001   0.5000000000000000  0.7500000000000000  0.9300956900000000   0.5000000000000000  0.2500000000000000  0.0699043100000000   0.2567323800000000  0.0000000000000000  0.5000000000000000   0.7432676200000000  0.0000000000000000  0.5000000000000000   0.2567323800000000  0.5000000000000000  0.5000000000000000   0.7432676200000000  0.5000000000000000  0.5000000000000000   0.7567323800000000  0.5000000000000000  0.0000000000000000   0.2432676200000000  0.5000000000000000  0.0000000000000000   0.7567323800000000  0.0000000000000000  0.0000000000000000   0.2432676200000000  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0.1110884800000000  0.9035557500000000  0.1262159400000000   0.8357876200000001  0.9394417700000000  0.6666230799999999   0.0000000000000000  0.5437627800000000  0.3194596600000000   0.8357876200000001  0.5605582300000000  0.6666230799999999   0.3217712700000000  0.7500000000000000  0.5680735299999999   0.8889115200000000  0.9035557500000000  0.1262159400000000   0.0000000000000000  0.4562372200000000  0.6805403400000001   0.6782287300000001  0.7500000000000000  0.5680735299999999   0.1642123800000000  0.5605582300000000  0.6666230799999999   0.8889115200000000  0.0964442500000000  0.8737840600000000   0.1642123800000000  0.0605582300000000  0.3333769200000000   0.8704459700000000  0.2500000000000000  0.6590835700000000   0.8889115200000000  0.4035557500000000  0.8737840600000000   0.8704459700000000  0.7500000000000000  0.3409164300000000   0.1642123800000000  0.4394417700000000  0.3333769200000000   0.0000000000000000  0.0437627800000000  0.6805403400000001   0.0000000000000000  0.2500000000000000  0.0272304700000000   0.8357876200000001  0.4394417700000000  0.3333769200000000   0.0000000000000000  0.9562372200000000  0.3194596600000000   0.0000000000000000  0.7500000000000000  0.9727695300000000   0.1110884800000000  0.4035557500000000  0.8737840600000000   0.8889115200000000  0.5964442500000000  0.1262159400000000   0.1110884800000000  0.0964442500000000  0.8737840600000000   0.1295540300000000  0.2500000000000000  0.6590835700000000   0.6782287300000001  0.2500000000000000  0.4319264700000000   0.1295540300000000  0.7500000000000000  0.3409164300000000   0.6642123799999999  0.4394417700000000  0.1666230800000000   0.6110884800000000  0.0964442500000000  0.6262159400000000   0.3357876200000000  0.5605582300000000  0.8333769200000000   0.8217712699999999  0.7500000000000000  0.9319264700000001   0.6110884800000000  0.4035557500000000  0.6262159400000000   0.3357876200000000  0.4394417700000000  0.1666230800000000   0.5000000000000000  0.0437627800000000  0.8194596600000000   0.3357876200000000  0.0605582300000000  0.1666230800000000   0.8217712699999999  0.2500000000000000  0.0680735300000000   0.3889115200000000  0.4035557500000000  0.6262159400000000   0.5000000000000000  0.9562372200000000  0.1805403400000000   0.1782287300000000  0.2500000000000000  0.0680735300000000   0.6642123799999999  0.0605582300000000  0.1666230800000000   0.3889115200000000  0.5964442500000000  0.3737840600000000   0.6642123799999999  0.5605582300000000  0.8333769200000000   0.3704459700000000  0.7500000000000000  0.1590835700000000   0.3889115200000000  0.9035557500000000  0.3737840600000000   0.3704459700000000  0.2500000000000000  0.8409164300000000   0.6642123799999999  0.9394417700000000  0.8333769200000000   0.5000000000000000  0.5437627800000000  0.1805403400000000   0.5000000000000000  0.7500000000000000  0.5272304700000000   0.3357876200000000  0.9394417700000000  0.8333769200000000   0.5000000000000000  0.4562372200000000  0.8194596600000000   0.5000000000000000  0.2500000000000000  0.4727695300000000   0.6110884800000000  0.9035557500000000  0.3737840600000000   0.3889115200000000  0.0964442500000000  0.6262159400000000   0.6110884800000000  0.5964442500000000  0.3737840600000000   0.6295540300000000  0.7500000000000000  0.1590835700000000   0.1782287300000000  0.7500000000000000  0.9319264700000001   0.6295540300000000  0.2500000000000000  0.8409164300000000vasp-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     2 0.000 0.000 0.000