# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7bb02544-ed93-444b-9dcc-72cad139e4ee/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 Na2Ti2O5 / Pna2_1 (33) / materials id 779729](https://mdr.nims.go.jp/datasets/69e21ca9-b3bd-4be7-a0b6-34abfd484785)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  80</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     8.8842372699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6130170600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3492515100000002 Na Ti O   8   8  20Direct   0.9226331700000000  0.7631272700000000  0.4510381700000000   0.8089886600000000  0.3064323000000000  0.3773064600000000   0.6910113400000000  0.8064323000000000  0.8773064600000000   0.5773668300000000  0.2631272700000000  0.9510381700000000   0.4226331700000000  0.7368727300000000  0.4510381700000000   0.3089886600000000  0.1935677000000000  0.3773064600000000   0.1910113400000000  0.6935677000000000  0.8773064600000000   0.0773668300000000  0.2368727300000000  0.9510381700000000   0.9512983699999999  0.0715002500000000  0.4879455800000000   0.8913904200000000  0.4843521900000000  0.8521061200000000   0.6086095800000000  0.9843521900000000  0.3521061200000000   0.5487016300000001  0.5715002499999999  0.9879455800000000   0.4512983700000000  0.4284997500000000  0.4879455800000000   0.3913904200000000  0.0156478100000000  0.8521061200000000   0.1086095800000000  0.5156478099999999  0.3521061200000000   0.0487016300000000  0.9284997500000000  0.9879455800000000   0.9558246500000001  0.8063463800000000  0.8828889100000000   0.9825564000000000  0.0597323100000000  0.8286200100000000   0.9285654200000000  0.4818293900000000  0.5104746000000000   0.8334858000000001  0.3465642200000000  0.9381108900000000   0.7496598200000000  0.5957377400000000  0.9223382700000000   0.7503401800000000  0.0957377400000000  0.4223382700000000   0.6665141999999999  0.8465642200000000  0.4381108900000000   0.5714345800000000  0.9818293900000000  0.0104746000000000   0.5174436000000000  0.5597323100000000  0.3286200100000000   0.5441753499999999  0.3063463800000000  0.3828889100000000   0.4558246500000000  0.6936536200000001  0.8828889100000000   0.4825564000000000  0.4402676900000000  0.8286200100000000   0.4285654200000000  0.0181706100000000  0.5104746000000000   0.3334858000000000  0.1534357800000000  0.9381108900000000   0.2496598200000000  0.9042622600000000  0.9223382700000000   0.2503401800000000  0.4042622600000000  0.4223382700000000   0.1665142000000000  0.6534357800000000  0.4381108900000000   0.0714345800000000  0.5181706100000000  0.0104746000000000   0.0174436000000000  0.9402676900000000  0.3286200100000000   0.0441753500000000  0.1936536200000000  0.3828889100000000vasp-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     2     4 0.000 0.000 0.000