# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a08d9a41-b4a3-4eac-93e9-53af4648ac06/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 SrLi2Ta2O7 / Cmcm (63) / materials id 558054](https://mdr.nims.go.jp/datasets/fecd7a4e-4f38-4419-a85c-15f80accc772)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  56</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 Sr Li Ta O   1.0    18.0598373400000014    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5830184899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5706598400000003 Sr Li Ta O   4   8   8  28Direct   0.0000000000000000  0.2551343100000000  0.2500000000000000   0.0000000000000000  0.7448656900000000  0.7500000000000000   0.5000000000000000  0.7551343100000000  0.2500000000000000   0.5000000000000000  0.2448656900000000  0.7500000000000000   0.2605875700000000  0.0000000000000000  0.5000000000000000   0.2394124300000000  0.5000000000000000  0.5000000000000000   0.2394124300000000  0.5000000000000000  0.0000000000000000   0.2605875700000000  0.0000000000000000  0.0000000000000000   0.7605875700000000  0.5000000000000000  0.5000000000000000   0.7394124300000000  0.0000000000000000  0.5000000000000000   0.7394124300000000  0.0000000000000000  0.0000000000000000   0.7605875700000000  0.5000000000000000  0.0000000000000000   0.1150657000000000  0.2463443100000000  0.7500000000000000   0.3849343000000000  0.7463443100000000  0.7500000000000000   0.1150657000000000  0.7536556900000000  0.2500000000000000   0.3849343000000000  0.2536556900000000  0.2500000000000000   0.6150656999999999  0.7463443100000000  0.7500000000000000   0.8849343000000000  0.2463443100000000  0.7500000000000000   0.6150656999999999  0.2536556900000000  0.2500000000000000   0.8849343000000000  0.7536556900000000  0.2500000000000000   0.0945426600000000  0.0000000000000000  0.0000000000000000   0.2815400900000000  0.2814603800000000  0.2500000000000000   0.3848256900000000  0.0000000000000000  0.0000000000000000   0.0945426600000000  0.0000000000000000  0.5000000000000000   0.2184599100000000  0.7814603800000000  0.2500000000000000   0.4054573400000000  0.5000000000000000  0.0000000000000000   0.3848256900000000  0.0000000000000000  0.5000000000000000   0.1151743100000000  0.5000000000000000  0.5000000000000000   0.4054573400000000  0.5000000000000000  0.5000000000000000   0.2815400900000000  0.7185396200000000  0.7500000000000000   0.0000000000000000  0.2943365400000000  0.7500000000000000   0.2184599100000000  0.2185396200000000  0.7500000000000000   0.1151743100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7056634600000000  0.2500000000000000   0.5945426600000000  0.5000000000000000  0.0000000000000000   0.7815400900000000  0.7814603800000000  0.2500000000000000   0.8848256900000000  0.5000000000000000  0.0000000000000000   0.5945426600000000  0.5000000000000000  0.5000000000000000   0.7184599100000000  0.2814603800000000  0.2500000000000000   0.9054573400000000  0.0000000000000000  0.0000000000000000   0.8848256900000000  0.5000000000000000  0.5000000000000000   0.6151743100000000  0.0000000000000000  0.5000000000000000   0.9054573400000000  0.0000000000000000  0.5000000000000000   0.7815400900000000  0.2185396200000000  0.7500000000000000   0.5000000000000000  0.7943365400000000  0.7500000000000000   0.7184599100000000  0.7185396200000000  0.7500000000000000   0.6151743100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2056634600000000  0.2500000000000000vasp-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     1     4     4 0.000 0.000 0.000