# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/decf0872-6df8-4fd6-b6b9-0a1571192812/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 Ta2O5 / Cm (8) / materials id 780772](https://mdr.nims.go.jp/datasets/0a0b1580-21ff-4d34-bf9a-b7e3715a708c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ta O   1.0    12.6429708400000003    0.0000000000000000    0.0079469000000000     0.0000000000000000    6.9670511599999996    0.0000000000000000    -3.7701484199999999    0.0000000000000000    6.0797824100000000 Ta O  12  30Direct   0.9954047700000000  0.2360737300000000  0.0080504300000000   0.7017927900000001  0.0000000000000000  0.4208059500000000   0.9954047700000000  0.7639262700000000  0.0080504300000000   0.7672795200000000  0.0000000000000000  0.0149443300000000   0.7197389500000000  0.5000000000000000  0.9676955500000000   0.7688098400000000  0.5000000000000000  0.5204324299999998   0.4954047700000000  0.7360737300000000  0.0080504300000000   0.2017927900000000  0.5000000000000000  0.4208059500000000   0.4954047700000000  0.2639262700000000  0.0080504300000000   0.2672795200000000  0.5000000000000000  0.0149443300000000   0.2197389500000000  0.0000000000000000  0.9676955500000000   0.2688098400000000  0.0000000000000000  0.5204324299999998   0.6469377700000001  0.7306227599999999  0.3426807600000000   0.8454139800000000  0.2898399300000000  0.0271745200000000   0.5369933600000000  0.0000000000000000  0.1308615000000000   0.7955494500000000  0.5000000000000000  0.2856898700000000   0.7309079900000000  0.0000000000000000  0.7081330299999999   0.8454139800000000  0.7101600699999999  0.0271745200000000   0.6469377700000001  0.2693772400000000  0.3426807600000000   0.8171335900000000  0.0000000000000000  0.3340655400000000   0.9521264800000000  0.0000000000000000  0.1167695500000000   0.6775945900000000  0.5000000000000000  0.6718541400000000   0.5454597200000000  0.5000000000000000  0.9090050500000000   0.6452333900000000  0.7979912300000001  0.9633312300000000   0.8859623900000000  0.3048938100000000  0.7043452600000000   0.8859623900000000  0.6951061900000000  0.7043452600000000   0.6452333900000000  0.2020087700000000  0.9633312300000000   0.1469377700000000  0.2306227600000000  0.3426807600000000   0.3454139800000000  0.7898399300000000  0.0271745200000000   0.0369933600000000  0.5000000000000000  0.1308615000000000   0.2955494500000000  0.0000000000000000  0.2856898700000000   0.2309079900000000  0.5000000000000000  0.7081330299999999   0.3454139800000000  0.2101600700000000  0.0271745200000000   0.1469377700000000  0.7693772400000000  0.3426807600000000   0.3171335900000000  0.5000000000000000  0.3340655400000000   0.4521264800000000  0.5000000000000000  0.1167695500000000   0.1775945900000000  0.0000000000000000  0.6718541400000000   0.0454597200000000  0.0000000000000000  0.9090050500000000   0.1452333900000000  0.2979912300000000  0.9633312300000000   0.3859623900000000  0.8048938100000000  0.7043452600000000   0.3859623900000000  0.1951061900000000  0.7043452600000000   0.1452333900000000  0.7020087699999999  0.9633312300000000vasp-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     2     3     3 0.000 0.000 0.000