# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdb66738-a8df-44c7-ac45-44103954cb48/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 Na5TaO5 / C2/c (15) / materials id 8957](https://mdr.nims.go.jp/datasets/87a46546-3e2c-4915-a866-d3bdf504e7c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</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>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     6.2856011299999999    0.0000000000000000   -0.0116550600000000     0.0000000000000000   10.2192544000000005    0.0000000000000000    -2.8778466800000002    0.0000000000000000    9.6007212200000005 O Na Ta  20  20   4Direct   0.5000000000000000  0.5934344700000000  0.2500000000000000   0.5000000000000000  0.4065655300000000  0.7500000000000000   0.3680340800000000  0.3286559000000000  0.3816669200000000   0.6319659200000001  0.3286559000000000  0.1183330800000000   0.7038139400000001  0.8930617700000000  0.1049038600000000   0.2961860600000000  0.8930617700000000  0.3950961400000000   0.2961860600000000  0.1069382300000000  0.8950961400000000   0.7038139400000001  0.1069382300000000  0.6049038600000001   0.6319659200000001  0.6713441000000000  0.6183330800000000   0.3680340800000000  0.6713441000000000  0.8816669200000000   0.0000000000000000  0.0934344700000000  0.2500000000000000   0.0000000000000000  0.9065655300000000  0.7500000000000000   0.8680340800000000  0.8286559000000000  0.3816669200000000   0.1319659200000000  0.8286559000000000  0.1183330800000000   0.2038139400000000  0.3930617700000000  0.1049038600000000   0.7961860600000000  0.3930617700000000  0.3950961400000000   0.7961860600000000  0.6069382300000000  0.8950961400000000   0.2038139400000000  0.6069382300000000  0.6049038600000001   0.1319659200000000  0.1713441000000000  0.6183330800000000   0.8680340800000000  0.1713441000000000  0.8816669200000000   0.8340711400000000  0.8420917700000000  0.9213538300000000   0.1659288600000000  0.8420917700000000  0.5786461700000001   0.6706720600000000  0.8851652300000000  0.5498248299999999   0.3293279400000000  0.8851652300000000  0.9501751700000000   0.3293279400000000  0.1148347700000000  0.4501751700000000   0.6706720600000000  0.1148347700000000  0.0498248300000000   0.5000000000000000  0.8313243400000000  0.2500000000000000   0.5000000000000000  0.1686756600000000  0.7500000000000000   0.8340711400000000  0.1579082300000000  0.4213538300000000   0.1659288600000000  0.1579082300000000  0.0786461700000000   0.3340711400000000  0.3420917700000000  0.9213538300000000   0.6659288600000000  0.3420917700000000  0.5786461700000001   0.1706720600000000  0.3851652300000000  0.5498248299999999   0.8293279400000000  0.3851652300000000  0.9501751700000000   0.8293279400000000  0.6148347700000000  0.4501751700000000   0.1706720600000000  0.6148347700000000  0.0498248300000000   0.0000000000000000  0.3313243400000000  0.2500000000000000   0.0000000000000000  0.6686756600000000  0.7500000000000000   0.3340711400000000  0.6579082300000000  0.4213538300000000   0.6659288600000000  0.6579082300000000  0.0786461700000000   0.5000000000000000  0.4076708100000000  0.2500000000000000   0.5000000000000000  0.5923291900000001  0.7500000000000000   0.0000000000000000  0.9076708099999999  0.2500000000000000   0.0000000000000000  0.0923291900000000  0.7500000000000000vasp-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     2     2 0.000 0.000 0.000