# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd3843b8-867f-468b-b556-077c14a1be32/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 Sr5Ta4O15 / P-3c1 (165) / materials id 769582](https://mdr.nims.go.jp/datasets/83e6aba6-98b2-434b-bdeb-6cfdc80617ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>    <rc><c>  30</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 Sr Ta O   1.0     5.6476638100000001    0.0000000000000000    0.0000000000000000    -2.8238319100000000    4.8910203399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.9770388700000012 Sr Ta O  10   8  30Direct   0.3333333300000000  0.6666666700000000  0.1391767800000000   0.3333333300000000  0.6666666700000000  0.4721007000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9721007000000000   0.3333333300000000  0.6666666700000000  0.6391767800000000   0.6666666700000000  0.3333333300000000  0.0278993000000000   0.6666666700000000  0.3333333300000000  0.3608232200000000   0.6666666700000000  0.3333333300000000  0.5278993000000001   0.6666666700000000  0.3333333300000000  0.8608232200000000   0.3333333300000000  0.6666666700000000  0.3020989200000000   0.0000000000000000  0.0000000000000000  0.0922673900000000   0.0000000000000000  0.0000000000000000  0.4077326100000000   0.0000000000000000  0.0000000000000000  0.5922673899999999   0.0000000000000000  0.0000000000000000  0.9077326100000001   0.3333333300000000  0.6666666700000000  0.8020989199999999   0.6666666700000000  0.3333333300000000  0.1979010800000000   0.6666666700000000  0.3333333300000000  0.6979010800000001   0.2346758500000000  0.3334019500000000  0.5558759600000001   0.2111326100000000  0.3289633300000000  0.3455918500000000   0.4569733400000000  0.4569733400000000  0.7500000000000000   0.5430266600000000  0.5430266600000000  0.2500000000000000   0.1178307200000000  0.3289633300000000  0.8455918500000000   0.0987261000000000  0.3334019500000000  0.0558759600000000   0.6665980499999999  0.7653241500000000  0.0558759600000000   0.6710366700000000  0.7888673900000001  0.8455918500000000   0.6710366700000000  0.8821692800000001  0.3455918500000000   0.6665980499999999  0.9012739000000000  0.5558759600000001   0.7653241500000000  0.0987261000000000  0.9441240400000001   0.0987261000000000  0.7653241500000000  0.5558759600000001   0.1178307200000000  0.7888673900000001  0.3455918500000000   0.7888673900000001  0.1178307200000000  0.1544081500000000   0.5430266600000000  0.0000000000000000  0.7500000000000000   0.4569733400000000  0.0000000000000000  0.2500000000000000   0.2111326100000000  0.8821692800000001  0.8455918500000000   0.8821692800000001  0.2111326100000000  0.6544081500000001   0.9012739000000000  0.2346758500000000  0.4441240400000000   0.2346758500000000  0.9012739000000000  0.0558759600000000   0.3334019500000000  0.0987261000000000  0.4441240400000000   0.3289633300000000  0.1178307200000000  0.6544081500000001   0.0000000000000000  0.4569733400000000  0.2500000000000000   0.0000000000000000  0.5430266600000000  0.7500000000000000   0.3289633300000000  0.2111326100000000  0.1544081500000000   0.3334019500000000  0.2346758500000000  0.9441240400000001   0.9012739000000000  0.6665980499999999  0.9441240400000001   0.8821692800000001  0.6710366700000000  0.1544081500000000   0.7888673900000001  0.6710366700000000  0.6544081500000001   0.7653241500000000  0.6665980499999999  0.4441240400000000vasp-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     4     4     1 0.000 0.000 0.000