# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5860db56-8931-43d7-8832-209a788ce7b7/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 NaBe4SbO7 / P6_3mc (186) / materials id 8075](https://mdr.nims.go.jp/datasets/56d84e50-593a-4e98-b1a4-7883ce86fbf9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 Be O Na Sb   1.0     5.4505415900000003    0.0000000000000000    0.0000000000000000    -2.7252708000000001    4.7203074799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8845292499999999 Be O Na Sb   8  14   2   2Direct   0.8343995500000000  0.1656004500000000  0.1866285800000000   0.1656004500000000  0.3312008900000000  0.6866285800000000   0.6687991099999999  0.8343995500000000  0.6866285800000000   0.1656004500000000  0.8343995500000000  0.6866285800000000   0.0000000000000000  0.0000000000000000  0.9393184000000000   0.0000000000000000  0.0000000000000000  0.4393184000000000   0.8343995500000000  0.6687991099999999  0.1866285800000000   0.3312008900000000  0.1656004500000000  0.1866285800000000   0.3217766500000000  0.1608883300000000  0.3711666400000000   0.0000000000000000  0.0000000000000000  0.6248321100000001   0.0000000000000000  0.0000000000000000  0.1248321100000000   0.6782233500000000  0.8391116700000000  0.8711666400000000   0.1608883300000000  0.3217766500000000  0.8711666400000000   0.8391116700000000  0.1608883300000000  0.3711666400000000   0.4950780000000000  0.5049220000000000  0.6289168100000000   0.5049220000000000  0.0098439900000000  0.1289168100000000   0.9901560100000000  0.4950780000000000  0.1289168100000000   0.0098439900000000  0.5049220000000000  0.6289168100000000   0.4950780000000000  0.9901560100000000  0.6289168100000000   0.5049220000000000  0.4950780000000000  0.1289168100000000   0.1608883300000000  0.8391116700000000  0.8711666400000000   0.8391116700000000  0.6782233500000000  0.3711666400000000   0.6666666700000000  0.3333333300000000  0.8741561600000000   0.3333333300000000  0.6666666700000000  0.3741561600000000   0.6666666700000000  0.3333333300000000  0.4995572300000000   0.3333333300000000  0.6666666700000000  0.9995572300000000vasp-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     4     2 0.000 0.000 0.000