# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/365a3832-9335-4f6b-9883-0429103f5b5d/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 K2YNb5O15 / Cmmm (65) / materials id 558325](https://mdr.nims.go.jp/datasets/fb71f7a8-e4d6-4833-9f6e-797a70890986)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  30</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  90</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 Y Nb O   1.0    10.3797063900000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.3368752199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9396665899999999 K Y Nb O   4   2  10  30Direct   0.5000000000000000  0.1996656200000000  0.0000000000000000   0.5000000000000000  0.8003343800000000  0.0000000000000000   0.0000000000000000  0.6996656200000000  0.0000000000000000   0.0000000000000000  0.3003343800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1875165200000000  0.8705077800000001  0.5000000000000000   0.1875165200000000  0.1294922200000000  0.5000000000000000   0.8124834800000000  0.1294922200000000  0.5000000000000000   0.8124834800000000  0.8705077800000001  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6875165200000000  0.3705077800000000  0.5000000000000000   0.6875165200000000  0.6294922199999999  0.5000000000000000   0.3124834800000000  0.6294922199999999  0.5000000000000000   0.3124834800000000  0.3705077800000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1252311500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.3357911900000000  0.5000000000000000   0.3646305600000000  0.0924560400000000  0.5000000000000000   0.5000000000000000  0.6642088100000000  0.5000000000000000   0.8747688499999999  0.0000000000000000  0.5000000000000000   0.1608260400000000  0.8850999800000000  0.0000000000000000   0.8391739600000000  0.1149000200000000  0.0000000000000000   0.6353694400000001  0.0924560400000000  0.5000000000000000   0.1608260400000000  0.1149000200000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.3646305600000000  0.9075439600000000  0.5000000000000000   0.8391739600000000  0.8850999800000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6353694400000001  0.9075439600000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.6252311500000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8357911900000000  0.5000000000000000   0.8646305599999999  0.5924560400000001  0.5000000000000000   0.0000000000000000  0.1642088100000000  0.5000000000000000   0.3747688500000000  0.5000000000000000  0.5000000000000000   0.6608260400000000  0.3850999800000000  0.0000000000000000   0.3391739600000000  0.6149000200000000  0.0000000000000000   0.1353694400000000  0.5924560400000001  0.5000000000000000   0.6608260400000000  0.6149000200000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.8646305599999999  0.4075439600000000  0.5000000000000000   0.3391739600000000  0.3850999800000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1353694400000000  0.4075439600000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000vasp-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     1     5 0.000 0.000 0.000