# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bfa4907-f5ff-41ef-bf73-8d3659ebb72e/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 BaLi2SiO4 / P6_3cm (185) / materials id 558310](https://mdr.nims.go.jp/datasets/1f826abb-0103-4166-96b3-901569e38699)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <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>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</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 Ba Li Si O   1.0     8.0859420600000007    0.0000000000000000    0.0000000000000000    -4.0429710300000004    7.0026312400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6119873600000005 Ba Li Si O   6  12   6  24Direct   0.4280763800000000  0.4280763800000000  0.2729211900000000   0.5719236200000000  0.5719236200000000  0.7729211900000000   0.4280763800000000  0.0000000000000000  0.7729211900000000   0.0000000000000000  0.4280763800000000  0.7729211900000000   0.0000000000000000  0.5719236200000000  0.2729211900000000   0.5719236200000000  0.0000000000000000  0.2729211900000000   0.2237782100000000  0.2237782100000000  0.9204022700000000   0.7316082699999999  0.7316082699999999  0.0595288400000000   0.0000000000000000  0.7762217900000000  0.9204022700000000   0.0000000000000000  0.2683917300000000  0.0595288400000000   0.7762217900000000  0.7762217900000000  0.4204022700000000   0.7316082699999999  0.0000000000000000  0.5595288400000000   0.0000000000000000  0.2237782100000000  0.4204022700000000   0.2237782100000000  0.0000000000000000  0.4204022700000000   0.0000000000000000  0.7316082699999999  0.5595288400000000   0.2683917300000000  0.2683917300000000  0.5595288400000000   0.2683917300000000  0.0000000000000000  0.0595288400000000   0.7762217900000000  0.0000000000000000  0.9204022700000000   0.6666666700000000  0.3333333300000000  0.0178516300000000   0.3333333300000000  0.6666666700000000  0.0178516300000000   0.0000000000000000  0.0000000000000000  0.6878672100000001   0.6666666700000000  0.3333333300000000  0.5178516300000000   0.0000000000000000  0.0000000000000000  0.1878672100000000   0.3333333300000000  0.6666666700000000  0.5178516300000000   0.1941721100000000  0.1941721100000000  0.7349749600000000   0.3333333300000000  0.6666666700000000  0.6724064700000000   0.1941721100000000  0.0000000000000000  0.2349749600000000   0.8058278900000000  0.8058278900000000  0.2349749600000000   0.7767281300000000  0.5550828900000000  0.9665236400000000   0.2216452500000000  0.7767281300000000  0.4665236400000000   0.4449171100000000  0.2232718700000000  0.4665236400000000   0.6666666700000000  0.3333333300000000  0.1724064700000000   0.0000000000000000  0.0000000000000000  0.0291029800000000   0.7767281300000000  0.2216452500000000  0.4665236400000000   0.2232718700000000  0.4449171100000000  0.4665236400000000   0.4449171100000000  0.2216452500000000  0.9665236400000000   0.7783547500000000  0.2232718700000000  0.9665236400000000   0.0000000000000000  0.1941721100000000  0.2349749600000000   0.2216452500000000  0.4449171100000000  0.9665236400000000   0.2232718700000000  0.7783547500000000  0.9665236400000000   0.0000000000000000  0.8058278900000000  0.7349749600000000   0.5550828900000000  0.7783547500000000  0.4665236400000000   0.8058278900000000  0.0000000000000000  0.7349749600000000   0.0000000000000000  0.0000000000000000  0.5291029800000000   0.7783547500000000  0.5550828900000000  0.4665236400000000   0.3333333300000000  0.6666666700000000  0.1724064700000000   0.6666666700000000  0.3333333300000000  0.6724064700000000   0.5550828900000000  0.7767281300000000  0.9665236400000000vasp-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     3     3     2 0.000 0.000 0.000