# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1882247-2dfd-4ecd-bedb-3e6b989cd946/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 NaLuO2 / C2/c (15) / materials id 754250](https://mdr.nims.go.jp/datasets/196cd995-1605-4770-91b2-3cdf107351c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  64</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 Na Lu O   1.0     6.4850502700000003    0.0000000000000000    0.0014390900000000     0.0000000000000000   12.8073163200000000    0.0000000000000000    -3.1013913999999998    0.0000000000000000    4.8215813000000001 Na Lu O   8   8  16Direct   0.0000000000000000  0.4443633100000000  0.7500000000000000   0.0000000000000000  0.3200103800000000  0.2500000000000000   0.0000000000000000  0.6799896200000000  0.7500000000000000   0.0000000000000000  0.5556366900000000  0.2500000000000000   0.5000000000000000  0.9443633100000000  0.7500000000000000   0.5000000000000000  0.8200103800000000  0.2500000000000000   0.5000000000000000  0.1799896200000000  0.7500000000000000   0.5000000000000000  0.0556366900000000  0.2500000000000000   0.5000000000000000  0.3066170000000000  0.2500000000000000   0.5000000000000000  0.5670598400000000  0.2500000000000000   0.5000000000000000  0.4329401600000000  0.7500000000000000   0.5000000000000000  0.6933830000000001  0.7500000000000000   0.0000000000000000  0.8066170000000000  0.2500000000000000   0.0000000000000000  0.0670598400000000  0.2500000000000000   0.0000000000000000  0.9329401600000000  0.7500000000000000   0.0000000000000000  0.1933830000000000  0.7500000000000000   0.2983146000000000  0.5635685100000001  0.7936892500000000   0.7290445000000000  0.3119582200000000  0.7086091900000000   0.2983146000000000  0.4364314900000000  0.2936892500000000   0.2709555000000000  0.3119582200000000  0.7913908100000000   0.7290445000000000  0.6880417800000000  0.2086091900000000   0.7016854000000000  0.5635685100000001  0.7063107500000000   0.2709555000000000  0.6880417800000000  0.2913908100000000   0.7016854000000000  0.4364314900000000  0.2063107500000000   0.7983146000000000  0.0635685100000000  0.7936892500000000   0.2290445000000000  0.8119582200000000  0.7086091900000000   0.7983146000000000  0.9364314900000000  0.2936892500000000   0.7709555000000000  0.8119582200000000  0.7913908100000000   0.2290445000000000  0.1880417800000000  0.2086091900000000   0.2016854000000000  0.0635685100000000  0.7063107500000000   0.7709555000000000  0.1880417800000000  0.2913908100000000   0.2016854000000000  0.9364314900000000  0.2063107500000000vasp-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     4 0.000 0.000 0.000