# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/faa72461-e830-4b79-bc03-0b98310e16ed/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 BaSrTa2O7 / Immm (71) / materials id 559151](https://mdr.nims.go.jp/datasets/74cc6295-33a3-4a25-b19a-ee3a58f66f52)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <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>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 = 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 Ba Sr Ta O   1.0     3.9915676400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8237695799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.2144303900000004 Ba Sr Ta O   4   4   8  28Direct   0.5000000000000000  0.5000000000000000  0.7389728700000000   0.0000000000000000  0.0000000000000000  0.7610271300000000   0.0000000000000000  0.0000000000000000  0.2389728700000000   0.5000000000000000  0.5000000000000000  0.2610271300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7479123599999999  0.6027113399999999   0.0000000000000000  0.2520876400000000  0.6027113399999999   0.5000000000000000  0.7520876400000001  0.8972886600000000   0.5000000000000000  0.2479123600000000  0.8972886600000000   0.5000000000000000  0.2479123600000000  0.1027113400000000   0.5000000000000000  0.7520876400000001  0.1027113400000000   0.0000000000000000  0.2520876400000000  0.3972886600000000   0.0000000000000000  0.7479123599999999  0.3972886600000000   0.5000000000000000  0.0000000000000000  0.9215485700000000   0.0000000000000000  0.7533503300000000  0.9079205500000000   0.5000000000000000  0.2533503300000000  0.5920794500000000   0.5000000000000000  0.7991593700000000  0.8066555600000000   0.0000000000000000  0.7898588300000000  0.5000000000000000   0.0000000000000000  0.2466496700000000  0.9079205500000000   0.0000000000000000  0.2991593700000000  0.6933444400000000   0.0000000000000000  0.2101411700000000  0.5000000000000000   0.0000000000000000  0.7008406300000001  0.6933444400000000   0.5000000000000000  0.5000000000000000  0.8862455000000000   0.0000000000000000  0.5000000000000000  0.5784514300000000   0.5000000000000000  0.7466496700000000  0.5920794500000000   0.5000000000000000  0.2008406300000000  0.8066555600000000   0.0000000000000000  0.0000000000000000  0.6137545000000000   0.0000000000000000  0.5000000000000000  0.4215485700000000   0.5000000000000000  0.2533503300000000  0.4079205500000000   0.0000000000000000  0.7533503300000000  0.0920794500000000   0.0000000000000000  0.2991593700000000  0.3066555600000000   0.5000000000000000  0.2898588300000000  0.0000000000000000   0.5000000000000000  0.7466496700000000  0.4079205500000000   0.5000000000000000  0.7991593700000000  0.1933444400000000   0.5000000000000000  0.7101411700000000  0.0000000000000000   0.5000000000000000  0.2008406300000000  0.1933444400000000   0.0000000000000000  0.0000000000000000  0.3862455000000000   0.5000000000000000  0.0000000000000000  0.0784514300000000   0.0000000000000000  0.2466496700000000  0.0920794500000000   0.0000000000000000  0.7008406300000001  0.3066555600000000   0.5000000000000000  0.5000000000000000  0.1137545000000000vasp-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     5     3     1 0.000 0.000 0.000