# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/541b84ac-2d81-4ac1-82e6-3409c1f3ddbc/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 NaTaO3 / Cmcm (63) / materials id 4699](https://mdr.nims.go.jp/datasets/1146975d-41cf-453b-a8b4-d3ea7d0a2848)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</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     7.7379644299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8193579000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8266299200000002 O Na Ta  24   8   8Direct   0.2105484000000000  0.2561244500000000  0.2500000000000000   0.7894516000000000  0.7438755500000001  0.7500000000000000   0.2105484000000000  0.7438755500000001  0.7500000000000000   0.7894516000000000  0.2561244500000000  0.2500000000000000   0.0000000000000000  0.7100175799999999  0.4614431600000000   0.0000000000000000  0.2899824200000000  0.9614431600000000   0.0000000000000000  0.2899824200000000  0.5385568400000000   0.0000000000000000  0.7100175799999999  0.0385568400000000   0.7917274100000000  0.0000000000000000  0.0000000000000000   0.2082725900000000  0.0000000000000000  0.5000000000000000   0.2082725900000000  0.0000000000000000  0.0000000000000000   0.7917274100000000  0.0000000000000000  0.5000000000000000   0.7105484000000000  0.7561244499999999  0.2500000000000000   0.2894516000000000  0.2438755500000000  0.7500000000000000   0.7105484000000000  0.2438755500000000  0.7500000000000000   0.2894516000000000  0.7561244499999999  0.2500000000000000   0.5000000000000000  0.2100175800000000  0.4614431600000000   0.5000000000000000  0.7899824200000000  0.9614431600000000   0.5000000000000000  0.7899824200000000  0.5385568400000000   0.5000000000000000  0.2100175800000000  0.0385568400000000   0.2917274100000000  0.5000000000000000  0.0000000000000000   0.7082725900000000  0.5000000000000000  0.5000000000000000   0.7082725900000000  0.5000000000000000  0.0000000000000000   0.2917274100000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.4894047200000000  0.2500000000000000   0.0000000000000000  0.5105952800000000  0.7500000000000000   0.0000000000000000  0.9966276400000000  0.2500000000000000   0.0000000000000000  0.0033723600000000  0.7500000000000000   0.5000000000000000  0.9894047200000000  0.2500000000000000   0.5000000000000000  0.0105952800000000  0.7500000000000000   0.5000000000000000  0.4966276400000000  0.2500000000000000   0.5000000000000000  0.5033723600000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000vasp-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     3     3     3 0.000 0.000 0.000