# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12e15d92-c330-47b7-80b2-d04fb6b86dc7/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 Li2Ti4O9 / P-3c1 (165) / materials id 772151](https://mdr.nims.go.jp/datasets/07bf2971-bd68-49a2-9b89-cb3f26839dbb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Ti O   1.0     5.0145225199999999    0.0000000000000000    0.0000000000000000    -2.5072612599999999    4.3427038900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7749350100000001 Li Ti O   4   8  18Direct   0.0000000000000000  0.0000000000000000  0.1454031800000000   0.0000000000000000  0.0000000000000000  0.3545968200000000   0.0000000000000000  0.0000000000000000  0.6454031800000000   0.0000000000000000  0.0000000000000000  0.8545968200000000   0.3333333300000000  0.6666666700000000  0.0248643100000000   0.3333333300000000  0.6666666700000000  0.3123029900000000   0.3333333300000000  0.6666666700000000  0.5248643100000000   0.3333333300000000  0.6666666700000000  0.8123029900000001   0.6666666700000000  0.3333333300000000  0.1876970100000000   0.6666666700000000  0.3333333300000000  0.6876970099999999   0.6666666700000000  0.3333333300000000  0.4751356900000000   0.6666666700000000  0.3333333300000000  0.9751356900000000   0.3385846800000000  0.3385846800000000  0.7500000000000000   0.3583984500000000  0.3837517300000000  0.4181911500000000   0.0253532800000000  0.3837517300000000  0.9181911500000000   0.6614153199999999  0.6614153199999999  0.2500000000000000   0.6162482700000000  0.6416015500000001  0.9181911500000000   0.6162482700000000  0.9746467200000000  0.4181911500000000   0.6614153199999999  0.0000000000000000  0.7500000000000000   0.6416015500000001  0.0253532800000000  0.0818088500000000   0.0253532800000000  0.6416015500000001  0.4181911500000000   0.0000000000000000  0.3385846800000000  0.2500000000000000   0.9746467200000000  0.3583984500000000  0.5818088500000000   0.3583984500000000  0.9746467200000000  0.9181911500000000   0.3385846800000000  0.0000000000000000  0.2500000000000000   0.3837517300000000  0.0253532800000000  0.5818088500000000   0.3837517300000000  0.3583984500000000  0.0818088500000000   0.9746467200000000  0.6162482700000000  0.0818088500000000   0.0000000000000000  0.6614153199999999  0.7500000000000000   0.6416015500000001  0.6162482700000000  0.5818088500000000vasp-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     5     5     1 0.000 0.000 0.000