# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4909d11f-7544-43ce-8b3b-a785504203fc/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 DyNbO4 / C2/c (15) / materials id 556639](https://mdr.nims.go.jp/datasets/bbfe46fe-9b95-4f5b-abaa-c5b0a876b4aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  96</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Dy Nb O   1.0     7.0259150500000001    0.0000000000000000   -0.0001025000000000     0.0000000000000000   10.9193110299999994    0.0000000000000000    -3.3647249000000001    0.0000000000000000    3.8092408199999999 Dy Nb O   4   4  16Direct   0.0000000000000000  0.6290732299999999  0.2500000000000000   0.0000000000000000  0.3709267700000000  0.7500000000000000   0.5000000000000000  0.1290732300000000  0.2500000000000000   0.5000000000000000  0.8709267700000000  0.7500000000000000   0.5000000000000000  0.6057933900000000  0.2500000000000000   0.5000000000000000  0.3942066100000000  0.7500000000000000   0.0000000000000000  0.1057933900000000  0.2500000000000000   0.0000000000000000  0.8942066100000000  0.7500000000000000   0.2519655700000000  0.4692162700000000  0.2892703200000000   0.3391027700000000  0.2877652600000000  0.8394588700000000   0.6608972300000000  0.2877652600000000  0.6605411299999999   0.7480344299999999  0.4692162700000000  0.2107296800000000   0.2519655700000000  0.5307837300000000  0.7892703200000000   0.6608972300000000  0.7122347400000000  0.1605411300000000   0.7480344299999999  0.5307837300000000  0.7107296800000000   0.3391027700000000  0.7122347400000000  0.3394588700000000   0.7519655700000000  0.9692162700000000  0.2892703200000000   0.8391027700000000  0.7877652600000000  0.8394588700000000   0.1608972300000000  0.7877652600000000  0.6605411299999999   0.2480344300000000  0.9692162700000000  0.2107296800000000   0.7519655700000000  0.0307837300000000  0.7892703200000000   0.1608972300000000  0.2122347400000000  0.1605411300000000   0.2480344300000000  0.0307837300000000  0.7107296800000000   0.8391027700000000  0.2122347400000000  0.3394588700000000vasp-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     4     2     5 0.000 0.000 0.000