# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c7d9cda-f02f-4d3d-8eff-5032fcfe30af/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 Ba2Ta6Te2O21 / C2/m (12) / materials id 6238](https://mdr.nims.go.jp/datasets/a466e731-2e06-4960-a32d-6ec78f5ce704)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Te Ba Ta   1.0    16.7412239999999990    0.0000000000000000    0.0097328400000000     0.0000000000000000    5.6794958099999997    0.0000000000000000    -1.1390653399999999    0.0000000000000000    9.5455163899999995 O Te Ba Ta  42   4   4  12Direct   0.0817566400000000  0.5000000000000000  0.7786905500000000   0.4182433600000000  0.0000000000000000  0.2213094500000000   0.2913941600000000  0.5000000000000000  0.6552968000000000   0.2086058400000000  0.0000000000000000  0.3447032000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0665610000000000  0.7578234900000000  0.2797664800000000   0.4334390000000000  0.2578234900000000  0.7202335200000001   0.4334390000000000  0.7421765100000000  0.7202335200000001   0.0665610000000000  0.2421765100000000  0.2797664800000000   0.3530370800000000  0.7474835700000000  0.4462937100000000   0.0000000000000000  0.7230727800000001  0.0000000000000000   0.0000000000000000  0.2769272200000000  0.0000000000000000   0.3580740000000000  0.0000000000000000  0.8982653400000000   0.1419260000000000  0.5000000000000000  0.1017346600000000   0.2175260700000000  0.2405156400000000  0.8318287500000000   0.2824739300000000  0.7405156399999999  0.1681712500000000   0.2824739300000000  0.2594843600000000  0.1681712500000000   0.2175260700000000  0.7594843600000000  0.8318287500000000   0.3530370800000000  0.2525164300000000  0.4462937100000000   0.1469629200000000  0.7525164300000000  0.5537062900000000   0.1469629200000000  0.2474835700000000  0.5537062900000000   0.5817566400000000  0.0000000000000000  0.7786905500000000   0.9182433600000000  0.5000000000000000  0.2213094500000000   0.7913941600000001  0.0000000000000000  0.6552968000000000   0.7086058399999999  0.5000000000000000  0.3447032000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5665610000000000  0.2578234900000000  0.2797664800000000   0.9334390000000000  0.7578234900000000  0.7202335200000001   0.9334390000000000  0.2421765100000000  0.7202335200000001   0.5665610000000000  0.7421765100000000  0.2797664800000000   0.8530370800000000  0.2474835700000000  0.4462937100000000   0.5000000000000000  0.2230727800000000  0.0000000000000000   0.5000000000000000  0.7769272200000000  0.0000000000000000   0.8580740000000000  0.5000000000000000  0.8982653400000000   0.6419260000000000  0.0000000000000000  0.1017346600000000   0.7175260700000000  0.7405156399999999  0.8318287500000000   0.7824739300000000  0.2405156400000000  0.1681712500000000   0.7824739300000000  0.7594843600000000  0.1681712500000000   0.7175260700000000  0.2594843600000000  0.8318287500000000   0.8530370800000000  0.7525164300000000  0.4462937100000000   0.6469629200000000  0.2525164300000000  0.5537062900000000   0.6469629200000000  0.7474835700000000  0.5537062900000000   0.2251264800000000  0.5000000000000000  0.2539384000000000   0.2748735200000000  0.0000000000000000  0.7460616000000000   0.7251264800000000  0.0000000000000000  0.2539384000000000   0.7748735200000000  0.5000000000000000  0.7460616000000000   0.3618089100000000  0.5000000000000000  0.9691312800000000   0.1381910900000000  0.0000000000000000  0.0308687200000000   0.8618089100000000  0.0000000000000000  0.9691312800000000   0.6381910900000001  0.5000000000000000  0.0308687200000000   0.1000810200000000  0.0000000000000000  0.4196576600000000   0.3999189800000000  0.5000000000000000  0.5803423400000001   0.0213210900000000  0.5000000000000000  0.1636343100000000   0.4786789100000000  0.0000000000000000  0.8363656900000001   0.3233596000000000  0.0000000000000000  0.3241399100000000   0.1766404000000000  0.5000000000000000  0.6758600900000000   0.6000810200000000  0.5000000000000000  0.4196576600000000   0.8999189800000000  0.0000000000000000  0.5803423400000001   0.5213210900000000  0.0000000000000000  0.1636343100000000   0.9786789100000000  0.5000000000000000  0.8363656900000001   0.8233596000000000  0.5000000000000000  0.3241399100000000   0.6766403999999999  0.0000000000000000  0.6758600900000000vasp-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     3     2 0.000 0.000 0.000