# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09f4a5b3-62eb-4d7a-92a4-3c22d70ca819/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 755881](https://mdr.nims.go.jp/datasets/64933c7f-54f2-4c25-a49e-1e51b8630d54)

## 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    15.1442494700000001    0.0000000000000000    0.0231559200000000     0.0000000000000000    3.9161434800000001    0.0000000000000000    -1.3282437199999999    0.0000000000000000    8.9934976500000001 Ba Ti N O   4  12   4  22Direct   0.4564389200000000  0.0000000000000000  0.2291155200000000   0.0562261300000000  0.5000000000000000  0.7742325900000000   0.9564389200000000  0.5000000000000000  0.2291155200000000   0.5562261300000000  0.0000000000000000  0.7742325900000000   0.3883594900000000  0.5000000000000000  0.9060381500000000   0.3330515000000000  0.5000000000000000  0.5616296900000000   0.2651936600000000  0.5000000000000000  0.2304144500000000   0.2469138600000000  0.0000000000000000  0.7565849600000000   0.1772679800000000  0.0000000000000000  0.4353135100000000   0.1339266500000000  0.0000000000000000  0.0986155000000000   0.8883594900000000  0.0000000000000000  0.9060381500000000   0.8330515000000001  0.0000000000000000  0.5616296900000000   0.7651936600000000  0.0000000000000000  0.2304144500000000   0.7469138600000000  0.5000000000000000  0.7565849600000000   0.6772679800000000  0.5000000000000000  0.4353135100000000   0.6339266500000000  0.5000000000000000  0.0986155000000000   0.3012629100000000  0.0000000000000000  0.5736688900000000   0.2439093500000000  0.0000000000000000  0.2373657300000000   0.8012629099999999  0.5000000000000000  0.5736688900000000   0.7439093500000000  0.5000000000000000  0.2373657300000000   0.4318067200000000  0.5000000000000000  0.7064097899999999   0.3737809700000000  0.5000000000000000  0.3800875900000000   0.3378038100000000  0.5000000000000000  0.0850654700000000   0.3689229300000000  0.0000000000000000  0.8874878100000000   0.2632593000000000  0.5000000000000000  0.7627840500000000   0.2034873100000000  0.5000000000000000  0.4272023700000000   0.1391199100000000  0.5000000000000000  0.1079502900000000   0.1685480500000000  0.0000000000000000  0.9087316400000000   0.1333111900000000  0.0000000000000000  0.6176753800000000   0.0759983600000000  0.0000000000000000  0.2935138700000000   0.5024848500000000  0.5000000000000000  0.0000437400000000   0.9318067200000000  0.0000000000000000  0.7064097899999999   0.8737809700000000  0.0000000000000000  0.3800875900000000   0.8378038100000000  0.0000000000000000  0.0850654700000000   0.8689229300000000  0.5000000000000000  0.8874878100000000   0.7632593000000000  0.0000000000000000  0.7627840500000000   0.7034873100000000  0.0000000000000000  0.4272023700000000   0.6391199100000000  0.0000000000000000  0.1079502900000000   0.6685480500000001  0.5000000000000000  0.9087316400000000   0.6333111900000000  0.5000000000000000  0.6176753800000000   0.5759983600000000  0.5000000000000000  0.2935138700000000   0.0024848500000000  0.0000000000000000  0.0000437400000000vasp-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