# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9218397d-8c7c-42ad-a477-69f047bf87c1/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 Li2Ta4O11 / R-3c (167) / materials id 772938](https://mdr.nims.go.jp/datasets/bc182bcd-753b-4bdc-b77c-e5f56f769242)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>    <rc><c>  66</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 = 648.744200     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 Li Ta O   1.0     6.2084683900000002    0.0000000000000000    0.0000000000000000    -3.1042341900000001    5.3766913399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   36.6463998999999987 Li Ta O  12  24  66Direct   0.3333333300000000  0.6666666700000000  0.3142417500000000   0.6666666700000000  0.3333333300000000  0.1857582500000000   0.6666666700000000  0.3333333300000000  0.4809084100000000   0.0000000000000000  0.0000000000000000  0.3524249200000000   0.0000000000000000  0.0000000000000000  0.6475750800000000   0.3333333300000000  0.6666666700000000  0.5190915899999999   0.3333333300000000  0.6666666700000000  0.8142417500000000   0.6666666700000000  0.3333333300000000  0.6857582500000000   0.6666666700000000  0.3333333300000000  0.9809084100000000   0.0000000000000000  0.0000000000000000  0.8524249200000000   0.0000000000000000  0.0000000000000000  0.1475750800000000   0.3333333300000000  0.6666666700000000  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0.6666666700000000  0.2601271600000000   0.5788847200000000  0.9122180500000000  0.4166666700000000   0.9420290400000000  0.2294903100000000  0.4690157000000000   0.3913042900000000  0.4371763600000000  0.1976509700000000   0.7544486200000000  0.7544486200000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.4065395000000000   0.7705096900000000  0.7125387300000000  0.4690157000000000   0.4371763600000000  0.3913042900000000  0.3023490300000000   0.7246376299999999  0.6207946100000000  0.3643176300000000   0.6666666700000000  0.3333333300000000  0.2398728400000000   0.9541279400000000  0.5628236400000000  0.3023490300000000   0.0458720600000000  0.6086957100000000  0.1976509700000000   0.0877819500000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.2455513800000000  0.2500000000000000   0.0000000000000000  0.7544486200000000  0.7500000000000000   0.9122180500000000  0.3333333300000000  0.5833333300000000   0.9541279400000000  0.3913042900000000  0.8023490300000000   0.0458720600000000  0.4371763600000000  0.6976509700000000   0.3333333300000000  0.6666666700000000  0.7601271600000000   0.2753623700000000  0.3792053900000000  0.6356823700000001   0.5628236400000000  0.6086957100000000  0.6976509700000000   0.2294903100000000  0.2874612700000000  0.5309843000000001   0.0000000000000000  0.0000000000000000  0.5934604999999999   0.2455513800000000  0.2455513800000000  0.7500000000000000   0.6086957100000000  0.5628236400000000  0.8023490300000000   0.0579709600000000  0.7705096900000000  0.5309843000000001   0.4211152800000000  0.0877819500000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.7398728400000000   0.4371763600000000  0.0458720600000000  0.8023490300000000   0.1038430200000000  0.7246376299999999  0.6356823700000001   0.3913042900000000  0.9541279400000000  0.6976509700000000   0.3333333300000000  0.6666666700000000  0.5732061700000000   0.6207946100000000  0.8961569800000000  0.6356823700000001   0.7125387300000000  0.9420290400000000  0.5309843000000001   0.7544486200000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.5788847200000000  0.5833333300000000   0.6666666700000000  0.0877819500000000  0.0833333300000000   0.5788847200000000  0.6666666700000000  0.9166666700000000   0.6207946100000000  0.7246376299999999  0.1356823700000000   0.7125387300000000  0.7705096900000000  0.0309843000000000   0.0000000000000000  0.0000000000000000  0.0934605000000000   0.9420290400000000  0.7125387300000000  0.9690157000000000   0.2294903100000000  0.9420290400000000  0.0309843000000000   0.8961569800000000  0.6207946100000000  0.8643176299999999   0.6666666700000000  0.3333333300000000  0.9267938300000000   0.9122180500000000  0.5788847200000000  0.0833333300000000   0.2753623700000000  0.8961569800000000  0.1356823700000000   0.7246376299999999  0.1038430200000000  0.8643176299999999   0.0877819500000000  0.4211152800000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.0732061700000000   0.1038430200000000  0.3792053900000000  0.1356823700000000   0.7705096900000000  0.0579709600000000  0.9690157000000000   0.0579709600000000  0.2874612700000000  0.0309843000000000   0.0000000000000000  0.0000000000000000  0.9065395000000001   0.2874612700000000  0.2294903100000000  0.9690157000000000   0.3792053900000000  0.2753623700000000  0.8643176299999999   0.4211152800000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.9122180500000000  0.9166666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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