# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bae207c-ff06-4b24-aa99-d7247dec6b24/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 SrLu2O4 / Cmcm (63) / materials id 756580](https://mdr.nims.go.jp/datasets/b8703f66-cf63-4fb5-8419-289cda0efcd0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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/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 Sr Lu O   1.0     3.2644500900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7927219399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8583266399999996 Sr Lu O   4   8  16Direct   0.5000000000000000  0.1129364000000000  0.2500000000000000   0.0000000000000000  0.3870636000000000  0.7500000000000000   0.0000000000000000  0.6129363999999999  0.2500000000000000   0.5000000000000000  0.8870636000000000  0.7500000000000000   0.0000000000000000  0.1334750900000000  0.9284025300000001   0.0000000000000000  0.1334750900000000  0.5715974699999999   0.5000000000000000  0.3665249100000000  0.0715974700000000   0.5000000000000000  0.3665249100000000  0.4284025300000000   0.5000000000000000  0.6334750900000000  0.9284025300000001   0.5000000000000000  0.6334750900000000  0.5715974699999999   0.0000000000000000  0.8665249100000000  0.0715974700000000   0.0000000000000000  0.8665249100000000  0.4284025300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0523651000000000  0.7500000000000000   0.0000000000000000  0.2367924600000000  0.1069319600000000   0.0000000000000000  0.2367924600000000  0.3930680400000000   0.5000000000000000  0.2632075400000000  0.6069319600000000   0.5000000000000000  0.2632075400000000  0.8930680400000000   0.5000000000000000  0.4476349000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5523651000000001  0.7500000000000000   0.5000000000000000  0.7367924600000000  0.1069319600000000   0.5000000000000000  0.7367924600000000  0.3930680400000000   0.0000000000000000  0.7632075400000000  0.6069319600000000   0.0000000000000000  0.7632075400000000  0.8930680400000000   0.0000000000000000  0.9476348999999999  0.2500000000000000vasp-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     6     2     2 0.000 0.000 0.000