# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84d0bea3-3425-4ffc-8d7d-8a1520438329/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 NaLiTi3O7 / Cmce (64) / materials id 555420](https://mdr.nims.go.jp/datasets/d1cbdcf0-751f-458d-9b0b-4a3b6d2e07e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c> 112</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 Na Li Ti O   1.0    16.4427351299999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2056970299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4009389799999994 Na Li Ti O  16  16  48 112Direct   0.0000000000000000  0.6198440000000001  0.8750802600000001   0.0000000000000000  0.1198483300000000  0.1250627800000000   0.0000000000000000  0.3801516700000000  0.6250627799999999   0.0000000000000000  0.8801559999999999  0.3750802600000000   0.0000000000000000  0.3801560000000000  0.1249197400000000   0.0000000000000000  0.1198440000000000  0.6249197399999999   0.0000000000000000  0.8801516700000001  0.8749372200000000   0.0000000000000000  0.6198483299999999  0.3749372200000000   0.5000000000000000  0.1198440000000000  0.8750802600000001   0.5000000000000000  0.6198483299999999  0.1250627800000000   0.5000000000000000  0.8801516700000001  0.6250627799999999   0.5000000000000000  0.3801560000000000 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0.1165481700000000  0.1250008400000000vasp-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     1     2     2 0.000 0.000 0.000