# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d74c884a-ffef-41d5-b8f3-7087e04a5dc7/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 Ba2Ti6N2O11 / Cm (8) / materials id 755526](https://mdr.nims.go.jp/datasets/5fdbb68b-7a06-4a77-93d2-b2520486e355)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  66</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 Ba Ti N O   1.0    15.1574286600000008    0.0000000000000000    0.0421259400000000     0.0000000000000000    3.9129400300000001    0.0000000000000000    -1.3519449200000000    0.0000000000000000    9.0236344200000005 Ba Ti N O   4  12   4  22Direct   0.9454947200000000  0.5000000000000000  0.2309929700000000   0.5479580399999999  0.0000000000000000  0.7803098700000000   0.4454947200000000  0.0000000000000000  0.2309929700000000   0.0479580400000000  0.5000000000000000  0.7803098700000000   0.8790715900000000  0.0000000000000000  0.9084608800000000   0.8313944400000000  0.0000000000000000  0.5585432500000000   0.7497334600000001  0.0000000000000000  0.2230610900000000   0.7359280900000000  0.5000000000000000  0.7653051000000000   0.6713970200000000  0.5000000000000000  0.4282803000000000   0.6227032200000000  0.5000000000000000  0.1029182800000000   0.3790715900000000  0.5000000000000000  0.9084608800000000   0.3313944400000000  0.5000000000000000  0.5585432500000000   0.2497334600000000  0.5000000000000000  0.2230610900000000   0.2359280900000000  0.0000000000000000  0.7653051000000000   0.1713970200000000  0.0000000000000000  0.4282803000000000   0.1227032200000000  0.0000000000000000  0.1029182800000000   0.7368691000000001  0.5000000000000000  0.2463951600000000   0.6353546400000001  0.0000000000000000  0.1038826100000000   0.2368691000000000  0.0000000000000000  0.2463951600000000   0.1353546400000000  0.5000000000000000  0.1038826100000000   0.9270913199999999  0.0000000000000000  0.7038424200000000   0.8727582300000000  0.0000000000000000  0.3857778100000000   0.8326543800000000  0.0000000000000000  0.0851702900000000   0.8619957400000000  0.5000000000000000  0.8832864499999999   0.8000505800000000  0.5000000000000000  0.5707614999999999   0.7590852600000000  0.0000000000000000  0.7576609599999999   0.7000253800000000  0.0000000000000000  0.4326820800000000   0.6665008000000000  0.5000000000000000  0.9078970300000000   0.6327824200000001  0.5000000000000000  0.6188697100000000   0.5685057800000000  0.5000000000000000  0.2987619100000000   0.9958048200000000  0.0000000000000000  0.9963523800000000   0.4270913200000000  0.5000000000000000  0.7038424200000000   0.3727582300000000  0.5000000000000000  0.3857778100000000   0.3326543800000000  0.5000000000000000  0.0851702900000000   0.3619957400000000  0.0000000000000000  0.8832864499999999   0.3000505800000000  0.0000000000000000  0.5707614999999999   0.2590852600000000  0.5000000000000000  0.7576609599999999   0.2000253800000000  0.5000000000000000  0.4326820800000000   0.1665008000000000  0.0000000000000000  0.9078970300000000   0.1327824200000000  0.0000000000000000  0.6188697100000000   0.0685057800000000  0.0000000000000000  0.2987619100000000   0.4958048200000000  0.5000000000000000  0.9963523800000000vasp-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     1     5     2 0.000 0.000 0.000