# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/650157b1-192a-4f71-a0ad-66ebb3cd77f1/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 Na3TmSi2O7 / P6_3 (173) / materials id 555421](https://mdr.nims.go.jp/datasets/4af286a4-10f4-484c-89d2-fdc45faa15d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  42</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 Na Tm Si O   1.0     9.3710829300000000    0.0000000400000000    0.0000000000000000    -4.6855415100000002    8.1155958399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6907171999999999 Na Tm Si O  18   6  12  42Direct   0.3174019700000000  0.3317325700000000  0.3937504700000000   0.6825980300000001  0.6682674300000000  0.8937504700000000   0.0000000000000000  0.0000000000000000  0.4819109200000000   0.9836547300000000  0.3152999800000000  0.5712914200000000   0.0143305700000000  0.6825980300000001  0.3937504700000000   0.6682674300000000  0.9856694300000000  0.3937504700000000   0.6847000200000000  0.6683547700000000  0.5712914200000000   0.3333333300000000  0.6666666700000000  0.2311914800000000   0.9856694300000000  0.3174019700000000  0.8937504700000000   0.6683547700000000  0.9836547300000000  0.0712914200000000   0.3316452300000000  0.0163452700000000  0.5712914200000000   0.3317325700000000  0.0143305700000000  0.8937504700000000   0.0163452700000000  0.6847000200000000  0.0712914200000000   0.0000000000000000  0.0000000000000000  0.9819109200000000   0.6666666700000000  0.3333333300000000  0.7311914800000000   0.3333333300000000  0.6666666700000000  0.7055924700000000   0.3152999800000000  0.3316452300000000  0.0712914200000000   0.6666666700000000  0.3333333300000000  0.2055924700000000   0.3333333300000000  0.6666666700000000  0.4614281600000000   0.0000000000000000  0.0000000000000000  0.2322345900000000   0.0000000000000000  0.0000000000000000  0.7322345900000000   0.3333333300000000  0.6666666700000000  0.9998783800000000   0.6666666700000000  0.3333333300000000  0.9614281600000000   0.6666666700000000  0.3333333300000000  0.4998783800000000   0.3464119400000000  0.0185950600000000  0.3423090400000000   0.6717354600000001  0.6530925700000000  0.1231076900000000   0.0186429100000000  0.6717354600000001  0.6231076900000000   0.3278168600000000  0.3464119400000000  0.8423090400000000   0.9813570900000000  0.3282645400000000  0.1231076900000000   0.6530925700000000  0.9813570900000000  0.6231076900000000   0.9814049400000000  0.3278168600000000  0.3423090400000000   0.6535880600000000  0.9814049400000000  0.8423090400000000   0.3469074300000000  0.0186429100000000  0.1231076900000000   0.0185950600000000  0.6721831400000000  0.8423090400000000   0.3282645400000000  0.3469074300000000  0.6231076900000000   0.6721831400000000  0.6535880600000000  0.3423090400000000   0.1953046600000000  0.1500763100000000  0.6227745400000000   0.7283747300000001  0.5539857699999999  0.0483028400000000   0.8256110500000000  0.2716252700000000  0.0483028400000000   0.1743889500000000  0.7283747300000001  0.5483028400000001   0.5768713800000000  0.8982491400000000  0.7328778700000000   0.5604778100000001  0.8300120600000001  0.9201861500000000   0.9547716600000000  0.8046953400000000  0.6227745400000000   0.8499236900000000  0.0452283400000000  0.6227745400000000   0.8717400500000000  0.4846514000000000  0.6017248100000000   0.4231286200000000  0.1017508600000000  0.2328778700000000   0.3870886500000000  0.8717400500000000  0.1017248100000000   0.3882580200000000  0.8723951700000000  0.3625293400000000   0.9513585900000000  0.8027635700000000  0.8407338000000000   0.1276048300000000  0.5158628500000000  0.3625293400000000   0.8046953400000000  0.8499236900000000  0.1227745400000000   0.1699879400000000  0.7304657700000000  0.9201861500000000   0.4846514000000000  0.6129113500000001  0.1017248100000000   0.3213777600000000  0.4231286200000000  0.7328778700000000   0.4841371500000000  0.6117419800000000  0.3625293400000000   0.2695342300000000  0.4395221900000000  0.9201861500000000   0.8514049600000000  0.0486414100000000  0.8407338000000000   0.1017508600000000  0.6786222399999999  0.7328778700000000   0.5153486000000000  0.3870886500000000  0.6017248100000000   0.8027635700000000  0.8514049600000000  0.3407338000000000   0.4395221900000000  0.1699879400000000  0.4201861500000000   0.5539857699999999  0.8256110500000000  0.5483028400000001   0.5158628500000000  0.3882580200000000  0.8625293400000000   0.6129113500000001  0.1282599500000000  0.6017248100000000   0.0452283400000000  0.1953046600000000  0.1227745400000000   0.4460142300000000  0.1743889500000000  0.0483028400000000   0.1282599500000000  0.5153486000000000  0.1017248100000000   0.8300120600000001  0.2695342300000000  0.4201861500000000   0.7304657700000000  0.5604778100000001  0.4201861500000000   0.1485950400000000  0.9513585900000000  0.3407338000000000   0.6786222399999999  0.5768713800000000  0.2328778700000000   0.2716252700000000  0.4460142300000000  0.5483028400000001   0.8723951700000000  0.4841371500000000  0.8625293400000000   0.0486414100000000  0.1972364300000000  0.3407338000000000   0.6117419800000000  0.1276048300000000  0.8625293400000000   0.8982491400000000  0.3213777600000000  0.2328778700000000   0.1500763100000000  0.9547716600000000  0.1227745400000000   0.1972364300000000  0.1485950400000000  0.8407338000000000vasp-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     2     2     1 0.000 0.000 0.000