# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/159a686e-b0c6-4c36-bf7f-2eba0d4e30ee/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 KNb3O8 / Cmcm (63) / materials id 27998](https://mdr.nims.go.jp/datasets/73c01595-bd09-4d0c-8f55-ce1dee983f67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  36</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O K Nb   1.0     3.8236928899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   21.4921801700000010    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9985210500000008 O K Nb  32   4  12Direct   0.0000000000000000  0.9136334900000000  0.7500000000000000   0.5000000000000000  0.5863665100000000  0.2500000000000000   0.0000000000000000  0.7855217100000000  0.7500000000000000   0.5000000000000000  0.7144782900000000  0.2500000000000000   0.0000000000000000  0.7958295800000000  0.4071437100000000   0.5000000000000000  0.7041704200000001  0.5928562900000001   0.5000000000000000  0.7041704200000001  0.9071437100000000   0.0000000000000000  0.7958295800000000  0.0928562900000000   0.0000000000000000  0.6575057600000001  0.4066990100000000   0.5000000000000000  0.8424942399999999  0.5933009899999999   0.5000000000000000  0.8424942399999999  0.9066990100000000   0.0000000000000000  0.6575057600000001  0.0933009900000000   0.0000000000000000  0.9313182600000000  0.0660523700000000   0.5000000000000000  0.5686817399999999  0.9339476300000000   0.5000000000000000  0.5686817399999999  0.5660523700000000   0.0000000000000000  0.9313182600000000  0.4339476300000000   0.5000000000000000  0.4136334900000000  0.7500000000000000   0.0000000000000000  0.0863665100000000  0.2500000000000000   0.5000000000000000  0.2855217100000000  0.7500000000000000   0.0000000000000000  0.2144782900000000  0.2500000000000000   0.5000000000000000  0.2958295800000000  0.4071437100000000   0.0000000000000000  0.2041704200000000  0.5928562900000001   0.0000000000000000  0.2041704200000000  0.9071437100000000   0.5000000000000000  0.2958295800000000  0.0928562900000000   0.5000000000000000  0.1575057600000000  0.4066990100000000   0.0000000000000000  0.3424942400000000  0.5933009899999999   0.0000000000000000  0.3424942400000000  0.9066990100000000   0.5000000000000000  0.1575057600000000  0.0933009900000000   0.5000000000000000  0.4313182600000000  0.0660523700000000   0.0000000000000000  0.0686817400000000  0.9339476300000000   0.0000000000000000  0.0686817400000000  0.5660523700000000   0.5000000000000000  0.4313182600000000  0.4339476300000000   0.0000000000000000  0.5161622699999999  0.7500000000000000   0.5000000000000000  0.9838377300000000  0.2500000000000000   0.5000000000000000  0.0161622700000000  0.7500000000000000   0.0000000000000000  0.4838377300000000  0.2500000000000000   0.5000000000000000  0.7584675100000000  0.7500000000000000   0.0000000000000000  0.7415324900000000  0.2500000000000000   0.0000000000000000  0.8677628800000000  0.5592044800000000   0.5000000000000000  0.6322371200000000  0.4407955200000000   0.5000000000000000  0.6322371200000000  0.0592044800000000   0.0000000000000000  0.8677628800000000  0.9407955200000000   0.0000000000000000  0.2584675100000000  0.7500000000000000   0.5000000000000000  0.2415324900000000  0.2500000000000000   0.5000000000000000  0.3677628800000000  0.5592044800000000   0.0000000000000000  0.1322371200000000  0.4407955200000000   0.0000000000000000  0.1322371200000000  0.0592044800000000   0.5000000000000000  0.3677628800000000  0.9407955200000000vasp-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     5     1     2 0.000 0.000 0.000