# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/916d340c-6a74-4c61-9afb-f44c17b2614d/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 Na6Ti2O7 / C2/c (15) / materials id 777423](https://mdr.nims.go.jp/datasets/c3095726-b2f0-482b-9464-0da0770633f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>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 = 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 O   1.0     8.2389209700000006    0.0000000000000000    0.0568047000000000     0.0000000000000000    8.5909394100000007    0.0000000000000000    -3.2683889599999998    0.0000000000000000   11.6969860099999998 Na Ti O  24   8  28Direct   0.5940761800000001  0.6460619300000000  0.5872090900000000   0.7534628200000000  0.7763599900000000  0.8690779300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5591579799999999  0.7500000000000000   0.0940761800000000  0.8539380700000000  0.0872090900000000   0.7534628200000000  0.2236400100000000  0.3690779300000000   0.7465371800000000  0.2763599900000000  0.6309220700000000   0.4059238200000000  0.6460619300000000  0.9127909100000000   0.5000000000000000  0.9408420200000001  0.2500000000000000   0.7465371800000000  0.7236400100000000  0.1309220700000000   0.9059238200000000  0.8539380700000000  0.4127909100000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0940761800000000  0.1460619300000000  0.5872090900000000   0.2534628200000000  0.2763599900000000  0.8690779300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0591579800000000  0.7500000000000000   0.5940761800000001  0.3539380700000000  0.0872090900000000   0.2534628200000000  0.7236400100000000  0.3690779300000000   0.2465371800000000  0.7763599900000000  0.6309220700000000   0.9059238200000000  0.1460619300000000  0.9127909100000000   0.0000000000000000  0.4408420200000000  0.2500000000000000   0.2465371800000000  0.2236400100000000  0.1309220700000000   0.4059238200000000  0.3539380700000000  0.4127909100000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6523483700000000  0.4177925200000000  0.8614147900000000   0.8476516300000000  0.9177925200000000  0.6385852100000000   0.6523483700000000  0.5822074800000000  0.3614147900000000   0.8476516300000000  0.0822074800000000  0.1385852100000000   0.1523483700000000  0.9177925200000000  0.8614147900000000   0.3476516300000000  0.4177925200000000  0.6385852100000000   0.1523483700000000  0.0822074800000000  0.3614147900000000   0.3476516300000000  0.5822074800000000  0.1385852100000000   0.0519540200000000  0.7440360900000000  0.8959084400000000   0.5519540199999999  0.7559639100000000  0.3959084400000000   0.6584535400000000  0.8796061400000000  0.6824589700000000   0.7028419600000000  0.5507810300000000  0.9810050500000000   0.5000000000000000  0.5367481500000000  0.7500000000000000   0.7971580400000000  0.0507810300000000  0.5189949500000000   0.6584535400000000  0.1203938600000000  0.1824589700000000   0.8415464600000000  0.3796061400000000  0.8175410300000000   0.7028419600000000  0.4492189700000000  0.4810050500000000   0.0000000000000000  0.9632518500000000  0.2500000000000000   0.7971580400000000  0.9492189700000000  0.0189949500000000   0.8415464600000000  0.6203938600000001  0.3175410300000000   0.9480459800000000  0.7440360900000000  0.6040915600000001   0.4480459800000000  0.7559639100000000  0.1040915600000000   0.5519540199999999  0.2440360900000000  0.8959084400000000   0.0519540200000000  0.2559639100000000  0.3959084400000000   0.1584535400000000  0.3796061400000000  0.6824589700000000   0.2028419600000000  0.0507810300000000  0.9810050500000000   0.0000000000000000  0.0367481500000000  0.7500000000000000   0.2971580400000000  0.5507810300000000  0.5189949500000000   0.1584535400000000  0.6203938600000001  0.1824589700000000   0.3415464600000000  0.8796061400000000  0.8175410300000000   0.2028419600000000  0.9492189700000000  0.4810050500000000   0.5000000000000000  0.4632518500000000  0.2500000000000000   0.2971580400000000  0.4492189700000000  0.0189949500000000   0.3415464600000000  0.1203938600000000  0.3175410300000000   0.4480459800000000  0.2440360900000000  0.6040915600000001   0.9480459800000000  0.2559639100000000  0.1040915600000000vasp-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     3     2     2 0.000 0.000 0.000