# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9cda61b-6264-4e42-bf15-9491dd98cd49/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 ErNbO4 / P2/c (13) / materials id 756457](https://mdr.nims.go.jp/datasets/7038d9fb-7891-4444-9071-fbe05d7f54e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_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 Er Nb O   1.0     5.0766250700000004    0.0000000000000000   -0.0940737600000000     0.0000000000000000    5.3548945000000003    0.0000000000000000    -0.4230895600000000    0.0000000000000000    5.2528093100000000 Er Nb O   2   2   8Direct   0.0000000000000000  0.7585292100000001  0.7500000000000000   0.0000000000000000  0.2414707900000000  0.2500000000000000   0.5000000000000000  0.2924311400000000  0.7500000000000000   0.5000000000000000  0.7075688600000001  0.2500000000000000   0.7507857300000000  0.0702530500000000  0.9100943100000000   0.7406788799999999  0.5557989500000000  0.0207810400000000   0.2593211200000000  0.5557989500000000  0.4792189600000000   0.2492142700000000  0.0702530500000000  0.5899056899999999   0.7507857300000000  0.9297469500000000  0.4100943100000000   0.7406788799999999  0.4442010500000000  0.5207810399999999   0.2593211200000000  0.4442010500000000  0.9792189600000000   0.2492142700000000  0.9297469500000000  0.0899056900000000vasp-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     3     4 0.000 0.000 0.000