# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d74f99ed-24bf-4063-a8db-c8bd2822967b/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 776466](https://mdr.nims.go.jp/datasets/fdc1c4da-2e3f-4df6-8fc8-641175ea70aa)

## 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    15.3380682000000004    0.0000000000000000   -0.0024205800000000     0.0000000000000000    3.8721782800000000    0.0000000000000000    -1.2509469300000000    0.0000000000000000    9.0720539799999997 Ba Ti N O   4  12   4  22Direct   0.4516405500000000  0.0000000000000000  0.2208953900000000   0.0518885800000000  0.5000000000000000  0.7680626699999999   0.9516405500000000  0.5000000000000000  0.2208953900000000   0.5518885800000000  0.0000000000000000  0.7680626699999999   0.3856787800000000  0.5000000000000000  0.9035080100000000   0.3292219000000000  0.5000000000000000  0.5600886000000000   0.2611906400000000  0.5000000000000000  0.2284236800000000   0.2488263900000000  0.0000000000000000  0.7788759400000000   0.1687045100000000  0.0000000000000000  0.4412198400000000   0.1166271300000000  0.0000000000000000  0.0902310300000000   0.8856787800000000  0.0000000000000000  0.9035080100000000   0.8292219000000001  0.0000000000000000  0.5600886000000000   0.7611906400000000  0.0000000000000000  0.2284236800000000   0.7488263900000001  0.5000000000000000  0.7788759400000000   0.6687045100000000  0.5000000000000000  0.4412198400000000   0.6166271300000000  0.5000000000000000  0.0902310300000000   0.3609591000000000  0.0000000000000000  0.8885354900000000   0.0023972100000000  0.0000000000000000  0.9998316400000000   0.8609591000000000  0.5000000000000000  0.8885354900000000   0.5023972100000000  0.5000000000000000  0.9998316400000000   0.4262719600000000  0.5000000000000000  0.6964887799999999   0.3686760100000000  0.5000000000000000  0.3814252800000000   0.3322813400000000  0.5000000000000000  0.0900563800000000   0.2977616300000000  0.0000000000000000  0.5705604200000001   0.2437084800000000  0.0000000000000000  0.2468088100000000   0.2565595700000000  0.5000000000000000  0.7484725400000001   0.2020514900000000  0.5000000000000000  0.4295071500000000   0.1414745400000000  0.5000000000000000  0.1178139000000000   0.1689294100000000  0.0000000000000000  0.9126451900000000   0.1263627100000000  0.0000000000000000  0.6123332500000001   0.0745610000000000  0.0000000000000000  0.2965810300000000   0.9262719600000000  0.0000000000000000  0.6964887799999999   0.8686760099999999  0.0000000000000000  0.3814252800000000   0.8322813400000000  0.0000000000000000  0.0900563800000000   0.7977616300000000  0.5000000000000000  0.5705604200000001   0.7437084800000000  0.5000000000000000  0.2468088100000000   0.7565595700000000  0.0000000000000000  0.7484725400000001   0.7020514900000000  0.0000000000000000  0.4295071500000000   0.6414745399999999  0.0000000000000000  0.1178139000000000   0.6689294100000001  0.5000000000000000  0.9126451900000000   0.6263627100000000  0.5000000000000000  0.6123332500000001   0.5745610000000000  0.5000000000000000  0.2965810300000000vasp-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