# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3aac72a3-ab61-4093-b16a-2b6f8e971f00/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 Na2Ta4O11 / R-3c (167) / materials id 3285](https://mdr.nims.go.jp/datasets/f2f6b599-4d0c-459a-90c8-cecf7fdccd7f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  66</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 O Na Ta   1.0     6.2032436300000002    0.0000000000000000    0.0000000000000000    -3.1016218200000001    5.3721665700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   36.7926469800000007 O Na Ta  66  12  24Direct   0.9696390400000000  0.7232745800000000  0.4692731800000000   0.7536355400000000  0.0303609600000000  0.4692731800000000   0.2767254200000000  0.2463644600000000  0.4692731800000000   0.6970276300000000  0.0869688800000000  0.3640601600000000   0.3899412500000000  0.3029723700000000  0.3640601600000000   0.9130311200000000  0.6100587500000000  0.3640601600000000   0.0303609600000000  0.2767254200000000  0.5307268199999999   0.2463644600000000  0.9696390400000000  0.5307268199999999   0.7232745800000000  0.7536355400000000  0.5307268199999999   0.3029723700000000  0.9130311200000000  0.6359398400000000   0.6100587500000000  0.6970276300000000  0.6359398400000000   0.0869688800000000  0.3899412500000000  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0.0833333300000000   0.6666666700000000  0.5836259699999999  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.0944094100000000   0.3333333300000000  0.6666666700000000  0.0722572600000000   0.6666666700000000  0.3333333300000000  0.2389239200000000   0.3333333300000000  0.6666666700000000  0.2610760800000000   0.6666666700000000  0.3333333300000000  0.4994424000000000   0.0000000000000000  0.0000000000000000  0.3338909400000000   0.3333333300000000  0.6666666700000000  0.5005576000000000   0.0000000000000000  0.0000000000000000  0.6661090599999999   0.3333333300000000  0.6666666700000000  0.8327757300000000   0.6666666700000000  0.3333333300000000  0.6672242700000000   0.0000000000000000  0.0000000000000000  0.8338909400000000   0.6666666700000000  0.3333333300000000  0.9994424000000000   0.0000000000000000  0.0000000000000000  0.1661090600000000   0.3333333300000000  0.6666666700000000  0.0005576000000000   0.6666666700000000  0.3333333300000000  0.1672242700000000   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0.6343610100000000  0.7500000000000000   0.3656389900000000  0.0000000000000000  0.2500000000000000   0.6343610100000000  0.6343610100000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3656389900000000  0.2500000000000000   0.0323056500000000  0.6989723200000000  0.0833333300000000   0.3010276800000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9676943500000000  0.0833333300000000vasp-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     1 0.000 0.000 0.000