# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8c72e18-d853-4e7f-bd74-da207bd06982/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 KNd2NbO6 / C2/m (12) / materials id 558128](https://mdr.nims.go.jp/datasets/feb9691f-9026-458c-bec6-59465e673525)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</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 Nd Nb O   1.0    12.5542710399999997    0.0000000000000000   -0.0053891500000000     0.0000000000000000    5.6910138200000002    0.0000000000000000    -2.3951655399999998    0.0000000000000000    8.4080557400000000 K Nd Nb O   4   8   4  24Direct   0.6161086800000000  0.5000000000000000  0.4795609500000000   0.8838913200000000  0.0000000000000000  0.5204390500000000   0.1161086800000000  0.0000000000000000  0.4795609500000000   0.3838913200000000  0.5000000000000000  0.5204390500000000   0.6296058000000000  0.5000000000000000  0.9301683000000001   0.5883225200000000  0.0000000000000000  0.2023653700000000   0.9116774800000000  0.5000000000000000  0.7976346300000000   0.8703942000000000  0.0000000000000000  0.0698317000000000   0.1296058000000000  0.0000000000000000  0.9301683000000001   0.0883225200000000  0.5000000000000000  0.2023653700000000   0.4116774800000000  0.0000000000000000  0.7976346300000000   0.3703942000000000  0.5000000000000000  0.0698317000000000   0.6585806500000000  0.0000000000000000  0.7031301900000000   0.8414193500000000  0.5000000000000000  0.2968698100000000   0.1585806500000000  0.5000000000000000  0.7031301900000000   0.3414193500000000  0.0000000000000000  0.2968698100000000   0.7652195100000000  0.7644245300000000  0.8342035999999999   0.9527473100000000  0.7347326100000000  0.2901310900000000   0.5000000000000000  0.2498274300000000  0.0000000000000000   0.5472526900000000  0.7652673900000000  0.7098689100000000   0.9527473100000000  0.2652673900000000  0.2901310900000000   0.5000000000000000  0.7501725700000000  0.0000000000000000   0.5472526900000000  0.2347326100000000  0.7098689100000000   0.7347804900000000  0.7355754700000000  0.1657964000000000   0.6727982000000000  0.0000000000000000  0.4972437100000000   0.8272018000000000  0.5000000000000000  0.5027562900000000   0.7347804900000000  0.2644245300000000  0.1657964000000000   0.7652195100000000  0.2355754700000000  0.8342035999999999   0.2652195100000000  0.2644245300000000  0.8342035999999999   0.4527473100000000  0.2347326100000000  0.2901310900000000   0.0000000000000000  0.7498274300000001  0.0000000000000000   0.0472526900000000  0.2652673900000000  0.7098689100000000   0.4527473100000000  0.7652673900000000  0.2901310900000000   0.0000000000000000  0.2501725700000000  0.0000000000000000   0.0472526900000000  0.7347326100000000  0.7098689100000000   0.2347804900000000  0.2355754700000000  0.1657964000000000   0.1727982000000000  0.5000000000000000  0.4972437100000000   0.3272018000000000  0.0000000000000000  0.5027562900000000   0.2347804900000000  0.7644245300000000  0.1657964000000000   0.2652195100000000  0.7355754700000000  0.8342035999999999vasp-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