# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2b153764-9f05-415d-9347-43ac4b375091/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 LaTa3O9 / Pnma (62) / materials id 5308](https://mdr.nims.go.jp/datasets/df0b700b-6b39-4844-b278-946819e55181)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 La Ta   1.0     6.5465649399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6866000899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5097084600000006 O La Ta  36   4  12Direct   0.2051932000000000  0.7500000000000000  0.7009324400000000   0.7051932000000001  0.7500000000000000  0.7990675600000000   0.7948068000000000  0.2500000000000000  0.2990675600000000   0.2948068000000000  0.2500000000000000  0.2009324400000000   0.8137114300000000  0.7500000000000000  0.3211089200000000   0.3137114300000000  0.7500000000000000  0.1788910800000000   0.1862885700000000  0.2500000000000000  0.6788910800000000   0.6862885700000000  0.2500000000000000  0.8211089200000000   0.5636706700000000  0.7500000000000000  0.5214235300000001   0.0636706700000000  0.7500000000000000  0.9785764700000000   0.4363293300000000  0.2500000000000000  0.4785764700000000   0.9363293300000000  0.2500000000000000  0.0214235300000000   0.0932117600000000  0.4788295400000000  0.3339533400000000   0.5932117600000000  0.0211704600000000  0.1660466600000000   0.9067882400000000  0.9788295400000000  0.6660466600000000   0.4067882400000000  0.5211704600000000  0.8339533400000000   0.2867521800000000  0.4727578700000000  0.0417098300000000   0.7867521800000000  0.0272421300000000  0.4582901700000000   0.7132478200000000  0.9727578700000000  0.9582901699999999   0.2132478200000000  0.5272421300000000  0.5417098299999998   0.7132478200000000  0.5272421300000000  0.9582901699999999   0.2132478200000000  0.9727578700000000  0.5417098299999998   0.2867521800000000  0.0272421300000000  0.0417098300000000   0.7867521800000000  0.4727578700000000  0.4582901700000000   0.0245461200000000  0.4652030400000000  0.8431369300000000   0.5245461200000000  0.0347969600000000  0.6568630700000000   0.9754538800000000  0.9652030400000000  0.1568630700000000   0.4754538800000000  0.5347969600000000  0.3431369300000000   0.9754538800000000  0.5347969600000000  0.1568630700000000   0.4754538800000000  0.9652030400000000  0.3431369300000000   0.0245461200000000  0.0347969600000000  0.8431369300000000   0.5245461200000000  0.4652030400000000  0.6568630700000000   0.5932117600000000  0.4788295400000000  0.1660466600000000   0.0932117600000000  0.0211704600000000  0.3339533400000000   0.4067882400000000  0.9788295400000000  0.8339533400000000   0.9067882400000000  0.5211704600000000  0.6660466600000000   0.0507342600000000  0.2500000000000000  0.4747166600000000   0.5507342600000000  0.2500000000000000  0.0252833400000000   0.9492657400000000  0.7500000000000000  0.5252833400000000   0.4492657400000000  0.7500000000000000  0.9747166600000000   0.7851565400000000  0.5022633100000000  0.2852727100000000   0.2851565400000000  0.9977366900000000  0.2147272900000000   0.2148434600000000  0.0022633100000000  0.7147272900000000   0.7148434600000000  0.4977366900000000  0.7852727100000000   0.2148434600000000  0.4977366900000000  0.7147272900000000   0.7148434600000000  0.0022633100000000  0.7852727100000000   0.7851565400000000  0.9977366900000000  0.2852727100000000   0.2851565400000000  0.5022633100000000  0.2147272900000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  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     2 0.000 0.000 0.000