# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbe4e932-b497-4e8f-9ebc-4b26b044a0e8/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 TaO2 / I4_1/a (88) / materials id 510](https://mdr.nims.go.jp/datasets/7b6e65dd-3048-4107-9b62-e88b1a83272d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 Ta   1.0    13.6586463400000007    0.0000000100000000   -0.0000000000000000    -0.0000000100000000   13.6586463400000007    0.0000000000000000    -0.0000000000000000    0.0000000000000000    5.9742348700000001 O Ta  64  32Direct   0.2616079200000000  0.6266541900000000  0.1242072700000000   0.1266541900000000  0.7383920800000000  0.8742072700000000   0.3733458100000000  0.7616079200000000  0.3742072700000000   0.2383920800000000  0.8733458100000000  0.6242072700000000   0.7383920800000000  0.8733458100000000  0.1257927300000000   0.8733458100000000  0.7616079200000000  0.3757927300000000   0.6266541900000000  0.7383920800000000  0.8757927300000000   0.7616079200000000  0.6266541900000000  0.6257927300000000   0.2738336700000000  0.6238102900000000  0.6277077400000000   0.1238102900000000  0.7261663300000001  0.3777077400000000   0.3761897100000000  0.7738336700000000  0.8777077400000000   0.2261663300000000  0.8761897100000000  0.1277077400000000 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0.6128740600000000  0.3993874200000000   0.1292763000000000  0.3871259400000000  0.3993874200000000   0.1128740600000000  0.1292763000000000  0.1493874200000000   0.6301018899999999  0.1239462500000000  0.1496288000000000   0.6239462499999999  0.3698981100000000  0.8996288000000000   0.8760537500000000  0.1301018900000000  0.3996288000000000   0.8698981100000001  0.3760537500000000  0.6496288000000000   0.3698981100000000  0.3760537500000000  0.1003712000000000   0.3760537500000000  0.1301018900000000  0.3503712000000000   0.1239462500000000  0.3698981100000000  0.8503712000000000   0.1301018900000000  0.1239462500000000  0.6003712000000000   0.6128740600000000  0.1292763000000000  0.6006125800000000   0.6292763000000000  0.3871259400000000  0.3506125800000000   0.3707237000000000  0.6128740600000000  0.3506125800000000   0.3871259400000000  0.8707237000000000  0.6006125800000000   0.3871259400000000  0.3707237000000000  0.6493874200000000   0.3707237000000000  0.1128740600000000  0.8993874200000000   0.6292763000000000  0.8871259400000000  0.8993874200000000   0.6128740600000000  0.6292763000000000  0.6493874200000000vasp-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     1     1     3 0.000 0.000 0.000