# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/736d325a-cdc6-4db1-81f6-f9546dc758b3/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 Ba4La2Ti3Nb2O18 / R-3m (166) / materials id 684815](https://mdr.nims.go.jp/datasets/a43c186e-c4c5-410a-9c4a-0805e09d9d0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   9</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  54</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 La Ti Nb O   1.0     5.6575503500000002    0.0000000000000000    0.0000000000000000    -2.8287751800000001    4.8995823200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   41.4179126200000027 Ba La Ti Nb O  12   6   9   6  54Direct   0.3333333300000000  0.6666666700000000  0.8062426200000000   0.3333333300000000  0.6666666700000000  0.9784655200000000   0.0000000000000000  0.0000000000000000  0.6882011400000000   0.0000000000000000  0.0000000000000000  0.8604240500000000   0.0000000000000000  0.0000000000000000  0.1395759500000000   0.0000000000000000  0.0000000000000000  0.3117988600000000   0.6666666700000000  0.3333333300000000  0.0215344800000000   0.6666666700000000  0.3333333300000000  0.1937573800000000   0.6666666700000000  0.3333333300000000  0.4729092900000000   0.6666666700000000  0.3333333300000000  0.6451321900000000   0.3333333300000000  0.6666666700000000  0.3548678100000000   0.3333333300000000  0.6666666700000000  0.5270907100000000   0.6666666700000000  0.3333333300000000  0.7475005299999999   0.6666666700000000  0.3333333300000000  0.9191661400000000   0.3333333300000000  0.6666666700000000  0.0808338600000000   0.3333333300000000  0.6666666700000000  0.2524994700000000   0.0000000000000000  0.0000000000000000  0.4141671900000000   0.0000000000000000  0.0000000000000000  0.5858328100000000   0.3333333300000000  0.6666666700000000  0.8886408500000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.7780258200000000   0.0000000000000000  0.0000000000000000  0.2219741800000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.1113591500000000   0.6666666700000000  0.3333333300000000  0.5553075199999999   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.4446924800000000   0.3333333300000000  0.6666666700000000  0.7197659900000000   0.0000000000000000  0.0000000000000000  0.9469006800000001   0.0000000000000000  0.0000000000000000  0.0530993200000000   0.6666666700000000  0.3333333300000000  0.2802340100000000   0.6666666700000000  0.3333333300000000  0.3864326500000000   0.3333333300000000  0.6666666700000000  0.6135673500000001   0.1688802900000000  0.3377605900000000  0.9144467300000000   0.1688802900000000  0.8311197100000001  0.9144467300000000   0.6622394100000000  0.8311197100000001  0.9144467300000000   0.5066586799999999  0.4933413200000000  0.6997239800000000   0.5066586799999999  0.0133173700000000  0.6997239800000000   0.9866826300000000  0.4933413200000000  0.6997239800000000   0.3404845100000000  0.1702422500000000  0.8050150500000000   0.8297577500000000  0.1702422500000000  0.8050150500000000   0.8297577500000000  0.6595154900000000  0.8050150500000000   0.5035755900000001  0.4964244100000000  0.8616516200000000   0.5035755900000001  0.0071511700000000  0.8616516200000000   0.9928488300000000  0.4964244100000000  0.8616516200000000   0.3466507100000000  0.1733253500000000  0.9669426900000000   0.8266746500000000  0.1733253500000000  0.9669426900000000   0.8266746500000000  0.6533492900000000  0.9669426900000000   0.6710939200000000  0.8355469600000001  0.7522199300000000   0.1644530400000000  0.3289060800000000  0.7522199300000000   0.1644530400000000  0.8355469600000001  0.7522199300000000   0.8355469600000001  0.6710939200000000  0.2477800700000000   0.8355469600000001  0.1644530400000000  0.2477800700000000   0.3289060800000000  0.1644530400000000  0.2477800700000000   0.1733253500000000  0.8266746500000000  0.0330573100000000   0.1733253500000000  0.3466507100000000  0.0330573100000000   0.6533492900000000  0.8266746500000000  0.0330573100000000   0.0071511700000000  0.5035755900000001  0.1383483800000000   0.4964244100000000  0.5035755900000001  0.1383483800000000   0.4964244100000000  0.9928488300000000  0.1383483800000000   0.1702422500000000  0.8297577500000000  0.1949849500000000   0.1702422500000000  0.3404845100000000  0.1949849500000000   0.6595154900000000  0.8297577500000000  0.1949849500000000   0.0133173700000000  0.5066586799999999  0.3002760200000000   0.4933413200000000  0.5066586799999999  0.3002760200000000   0.4933413200000000  0.9866826300000000  0.3002760200000000   0.3377605900000000  0.1688802900000000  0.0855532700000000   0.8311197100000001  0.6622394100000000  0.0855532700000000   0.8311197100000001  0.1688802900000000  0.0855532700000000   0.5022136300000000  0.0044272600000000  0.5811134000000000   0.5022136300000000  0.4977863700000000  0.5811134000000000   0.9955727400000000  0.4977863700000000  0.5811134000000000   0.8399920200000000  0.1600079800000000  0.3663906500000000   0.8399920200000000  0.6799840400000000  0.3663906500000000   0.3200159600000000  0.1600079800000000  0.3663906500000000   0.6738178400000000  0.8369089199999999  0.4716817200000000   0.1630910800000000  0.8369089199999999  0.4716817200000000   0.1630910800000000  0.3261821600000000  0.4716817200000000   0.8369089199999999  0.1630910800000000  0.5283182799999999   0.8369089199999999  0.6738178400000000  0.5283182799999999   0.3261821600000000  0.1630910800000000  0.5283182799999999   0.6799840400000000  0.8399920200000000  0.6336093500000000   0.1600079800000000  0.8399920200000000  0.6336093500000000   0.1600079800000000  0.3200159600000000  0.6336093500000000   0.0044272600000000  0.5022136300000000  0.4188866000000000   0.4977863700000000  0.9955727400000000  0.4188866000000000   0.4977863700000000  0.5022136300000000  0.4188866000000000vasp-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