# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9753aa92-afb0-41c2-9281-79ff41e1b41a/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 BaNa2Ti2(Si2O7)2 / Ima2 (46) / materials id 561352](https://mdr.nims.go.jp/datasets/8961e822-eae8-4cf3-880e-e47b9e45cac2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Na Ti Si O   1.0    10.4341324600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9066746299999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1202743900000005 Ba Na Ti Si O   4   8   8  16  56Direct   0.7500000000000000  0.2502076900000000  0.0224027200000000   0.2500000000000000  0.7497923100000000  0.0224027200000000   0.2500000000000000  0.7502076900000000  0.5224027200000000   0.7500000000000000  0.2497923100000000  0.5224027200000000   0.0000000000000000  0.5000000000000000  0.0208137500000000   0.2500000000000000  0.3489261200000000  0.0281240200000000   0.7500000000000000  0.6510738800000000  0.0281240200000000   0.5000000000000000  0.5000000000000000  0.0208137500000000   0.5000000000000000  0.0000000000000000  0.5208137500000001   0.7500000000000000  0.8489261200000000  0.5281240200000000   0.2500000000000000  0.1510738800000000  0.5281240200000000   0.0000000000000000  0.0000000000000000  0.5208137500000001   0.7500000000000000  0.4660291700000000  0.7964053400000000   0.2500000000000000  0.5339708300000000  0.7964053400000000   0.2500000000000000  0.5326290299999998  0.2922914500000000   0.7500000000000000  0.4673709700000000  0.2922914500000000   0.2500000000000000  0.9660291700000000  0.2964053400000000   0.7500000000000000  0.0339708300000000  0.2964053400000000   0.7500000000000000  0.0326290300000000  0.7922914500000000   0.2500000000000000  0.9673709699999999  0.7922914500000000   0.5292327800000001  0.6450608900000000  0.7139080300000000   0.5291670600000000  0.8555894400000000  0.8166125100000000   0.4708329400000000  0.1444105600000000  0.8166125100000000   0.4707672200000000  0.1450608900000000  0.2139080300000000   0.5291670600000000  0.6444105600000001  0.3166125100000000   0.4707672200000000  0.3549391100000000  0.7139080300000000   0.4708329400000000  0.3555894400000000  0.3166125100000000   0.5292327800000001  0.8549391100000000  0.2139080300000000   0.0292327800000000  0.1450608900000000  0.2139080300000000   0.0291670600000000  0.3555894400000000  0.3166125100000000   0.9708329400000000  0.6444105600000001  0.3166125100000000   0.9707672200000000  0.6450608900000000  0.7139080300000000   0.0291670600000000  0.1444105600000000  0.8166125100000000   0.9707672200000000  0.8549391100000000  0.2139080300000000   0.9708329400000000  0.8555894400000000  0.8166125100000000   0.0292327800000000  0.3549391100000000  0.7139080300000000   0.8825284200000000  0.5648847200000000  0.8009838900000000   0.7500000000000000  0.4633735300000000  0.5044983300000000   0.6174715800000000  0.5648847200000000  0.8009838900000000   0.3825284200000000  0.4351152800000000  0.8009838900000000   0.8805644200000000  0.5637895600000000  0.2335732000000000   0.1194355800000000  0.4362104400000000  0.2335732000000000   0.5909309400000000  0.7507142800000000  0.7630869600000000   0.2500000000000000  0.5472572200000000  0.0083037200000000   0.5341071399999999  0.8588266000000000  0.0152441100000000   0.6195136800000001  0.1394851400000000  0.7565562200000000   0.5341071399999999  0.6411734000000000  0.5152441100000000   0.3804863200000000  0.8605148600000000  0.7565562200000000   0.6195136800000001  0.3605148600000000  0.2565562200000000   0.6194355800000000  0.5637895600000000  0.2335732000000000   0.6199680800000000  0.3587344200000000  0.7711654400000000   0.3800319200000000  0.8587344200000000  0.2711654400000000   0.5909309400000000  0.7492857200000000  0.2630869600000000   0.4658928600000000  0.1411734000000000  0.0152441100000000   0.4658928600000000  0.3588266000000000  0.5152441100000000   0.6199680800000000  0.1412655800000000  0.2711654400000000   0.1174715800000000  0.4351152800000000  0.8009838900000000   0.2500000000000000  0.5366264700000001  0.5044983300000000   0.3800319200000000  0.6412655800000000  0.7711654400000000   0.3804863200000000  0.6394851400000000  0.2565562200000000   0.3805644200000000  0.4362104400000000  0.2335732000000000   0.4090690600000000  0.2492857200000000  0.7630869600000000   0.4090690600000000  0.2507142800000000  0.2630869600000000   0.7500000000000000  0.4527427800000000  0.0083037200000000   0.3825284200000000  0.0648847200000000  0.3009838900000000   0.2500000000000000  0.9633735300000000  0.0044983300000000   0.1174715800000000  0.0648847200000000  0.3009838900000000   0.8825284200000000  0.9351152800000000  0.3009838900000000   0.3805644200000000  0.0637895600000000  0.7335731999999999   0.6194355800000000  0.9362104400000000  0.7335731999999999   0.0909309400000000  0.2507142800000000  0.2630869600000000   0.7500000000000000  0.0472572200000000  0.5083037200000000   0.0341071400000000  0.3588266000000000  0.5152441100000000   0.1195136800000000  0.6394851400000000  0.2565562200000000   0.0341071400000000  0.1411734000000000  0.0152441100000000   0.8804863200000000  0.3605148600000000  0.2565562200000000   0.1195136800000000  0.8605148600000000  0.7565562200000000   0.1194355800000000  0.0637895600000000  0.7335731999999999   0.1199680800000000  0.8587344200000000  0.2711654400000000   0.8800319200000000  0.3587344200000000  0.7711654400000000   0.0909309400000000  0.2492857200000000  0.7630869600000000   0.9658928600000000  0.6411734000000000  0.5152441100000000   0.9658928600000000  0.8588266000000000  0.0152441100000000   0.1199680800000000  0.6412655800000000  0.7711654400000000   0.6174715800000000  0.9351152800000000  0.3009838900000000   0.7500000000000000  0.0366264700000000  0.0044983300000000   0.8800319200000000  0.1412655800000000  0.2711654400000000   0.8804863200000000  0.1394851400000000  0.7565562200000000   0.8805644200000000  0.9362104400000000  0.7335731999999999   0.9090690600000000  0.7492857200000000  0.2630869600000000   0.9090690600000000  0.7507142800000000  0.7630869600000000   0.2500000000000000  0.9527427800000000  0.5083037200000000vasp-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     1     2 0.000 0.000 0.000