# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35a2c835-e037-4f48-839a-18d0b75d44e6/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 NaTi2Al5O12 / Pbam (55) / materials id 560591](https://mdr.nims.go.jp/datasets/3c93f939-f25d-46e0-8dea-03c0c7f1358a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  30</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 Ti Al O   1.0     9.0875540099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.3850207200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    2.9180379900000002 Na Ti Al O   2   4  10  24Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7328266000000000  0.3570149200000000  0.5000000000000000   0.2671734000000000  0.6429850800000000  0.5000000000000000   0.7671734000000000  0.8570149200000000  0.5000000000000000   0.2328266000000000  0.1429850800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4867176700000000  0.8015463300000000  0.0000000000000000   0.0132823300000000  0.3015463300000000  0.0000000000000000   0.5132823300000000  0.1984536700000000  0.0000000000000000   0.1880253400000000  0.8530437000000000  0.5000000000000000   0.8119746600000000  0.1469563000000000  0.5000000000000000   0.9867176700000000  0.6984536700000000  0.0000000000000000   0.6880253400000000  0.6469563000000000  0.5000000000000000   0.3119746600000000  0.3530437000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3923822000000000  0.5507669300000000  0.5000000000000000   0.1317150600000000  0.9061015800000000  0.0000000000000000   0.1166264000000000  0.3527487700000000  0.5000000000000000   0.3583843900000000  0.7054114300000001  0.0000000000000000   0.3833736000000000  0.8527487700000000  0.5000000000000000   0.6166264000000000  0.1472512300000000  0.5000000000000000   0.1076178000000000  0.0507669300000000  0.5000000000000000   0.8682849400000000  0.0938984200000000  0.0000000000000000   0.6317150600000000  0.5938984199999999  0.0000000000000000   0.8583843900000000  0.7945885699999999  0.0000000000000000   0.1416156100000000  0.2054114300000000  0.0000000000000000   0.1316030600000000  0.6052817900000000  0.0000000000000000   0.6049560199999999  0.7530626600000000  0.5000000000000000   0.8683969400000000  0.3947182100000000  0.0000000000000000   0.6416156100000000  0.2945885700000000  0.0000000000000000   0.6316030600000000  0.8947182100000000  0.0000000000000000   0.8923822000000000  0.9492330700000000  0.5000000000000000   0.1049560200000000  0.7469373400000000  0.5000000000000000   0.6076178000000000  0.4492330700000000  0.5000000000000000   0.8950439800000000  0.2530626600000000  0.5000000000000000   0.3682849400000000  0.4061015800000000  0.0000000000000000   0.3950439800000000  0.2469373400000000  0.5000000000000000   0.3683969400000000  0.1052817900000000  0.0000000000000000   0.8833736000000000  0.6472512300000000  0.5000000000000000vasp-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     7 0.000 0.000 0.000