# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdc3bea3-5c97-4522-9f30-40fd6f83796e/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 Li6Ti2O7 / C2 (5) / materials id 770456](https://mdr.nims.go.jp/datasets/4f3c1e39-1a11-4afd-ab21-5f6c48d78be7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 = 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     9.8075428400000000    0.0000000000000000    0.0158242900000000     0.0000000000000000    5.7768583299999996    0.0000000000000000    -1.7917971399999999    0.0000000000000000    4.7249992199999999 Li Ti O  12   4  14Direct   0.6345120600000000  0.2855686700000000  0.2718638000000000   0.6345091600000000  0.7338431700000000  0.2718555800000000   0.6292998800000000  0.0096934300000000  0.6877001700000001   0.3707001200000000  0.0096934300000000  0.3122998300000000   0.3654908400000000  0.7338431700000000  0.7281444200000000   0.3654879400000000  0.2855686700000000  0.7281362000000000   0.1345120600000000  0.7855686700000000  0.2718638000000000   0.1345091600000000  0.2338431700000000  0.2718555800000000   0.1292998800000000  0.5096934300000000  0.6877001700000001   0.8707001200000000  0.5096934300000000  0.3122998300000000   0.8654908400000000  0.2338431700000000  0.7281444200000000   0.8654879400000000  0.7855686700000000  0.7281362000000000   0.1346447100000000  0.0097001200000000  0.7611050400000000   0.8653552900000000  0.0097001200000000  0.2388949600000000   0.6346447100000000  0.5097001200000000  0.7611050400000000   0.3653552900000000  0.5097001200000000  0.2388949600000000   0.5000000000000000  0.5096997599999999  0.0000000000000000   0.5000000000000000  0.2805158800000000  0.5000000000000000   0.7451274000000000  0.0097044000000000  0.4503656200000000   0.7499963500000000  0.7597051300000000  0.9999978899999999   0.2500036500000000  0.7597051300000000  0.0000021100000000   0.2548726000000000  0.0097044000000000  0.5496343800000000   0.5000000000000000  0.7388843400000000  0.5000000000000000   0.0000000000000000  0.0096997600000000  0.0000000000000000   0.0000000000000000  0.7805158800000001  0.5000000000000000   0.2451274000000000  0.5097043999999999  0.4503656200000000   0.2499963500000000  0.2597051300000000  0.9999978899999999   0.7500036500000000  0.2597051300000000  0.0000021100000000   0.7548726000000000  0.5097043999999999  0.5496343800000000   0.0000000000000000  0.2388843400000000  0.5000000000000000vasp-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     2     3     4 0.000 0.000 0.000