# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/107749db-df0e-44ca-a39f-c8aa6ba56c9f/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 Ba2TiOF6 / Cc (9) / materials id 561256](https://mdr.nims.go.jp/datasets/9046cead-11cf-4893-b86f-d2845cd8099a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 O F   1.0    11.3852629000000007    0.0000000000000000   -0.0245446300000000     0.0000000000000000    9.2806750600000001    0.0000000000000000    -4.2901251900000004    0.0000000000000000    5.7840778000000004 Ba Ti O F   8   4   4  24Direct   0.2027095400000000  0.6202739400000000  0.1559326400000000   0.9995423800000000  0.8260177399999999  0.5018597100000000   0.9995423800000000  0.1739822600000000  0.0018597100000000   0.2027095400000000  0.3797260600000000  0.6559326400000001   0.7027095400000001  0.1202739400000000  0.1559326400000000   0.4995423800000000  0.3260177400000000  0.5018597100000000   0.4995423800000000  0.6739822600000001  0.0018597100000000   0.7027095400000001  0.8797260600000000  0.6559326400000001   0.8255691700000000  0.4940067900000000  0.0880274300000000   0.8255691700000000  0.5059932100000000  0.5880274300000000   0.3255691700000000  0.9940067900000000  0.0880274300000000   0.3255691700000000  0.0059932100000000  0.5880274300000000   0.8305740300000000  0.5638408200000000  0.3615337800000000   0.8305740300000000  0.4361591800000000  0.8615337800000000   0.3305740300000000  0.0638408200000000  0.3615337800000000   0.3305740300000000  0.9361591800000000  0.8615337800000000   0.3859693800000000  0.4590602100000000  0.1089562800000000   0.0158212400000000  0.4135270400000000  0.7658680200000000   0.7240335400000000  0.6687088400000001  0.9445349400000000   0.9213346099999999  0.6830771200000000  0.7661862200000000   0.6435907300000000  0.4045716400000000  0.9789702300000001   0.2017554000000000  0.3542690400000000  0.2850307400000000   0.2017554000000000  0.6457309600000001  0.7850307400000001   0.7240335400000000  0.3312911600000000  0.4445349400000000   0.9213346099999999  0.3169228800000000  0.2661862200000000   0.0158212400000000  0.5864729600000000  0.2658680200000000   0.3859693800000000  0.5409397899999999  0.6089562800000000   0.6435907300000000  0.5954283600000000  0.4789702300000000   0.8859693800000000  0.9590602100000000  0.1089562800000000   0.5158212400000000  0.9135270400000000  0.7658680200000000   0.2240335400000000  0.1687088400000000  0.9445349400000000   0.4213346100000000  0.1830771200000000  0.7661862200000000   0.1435907300000000  0.9045716400000000  0.9789702300000001   0.7017553999999999  0.8542690400000000  0.2850307400000000   0.7017553999999999  0.1457309600000000  0.7850307400000001   0.2240335400000000  0.8312911600000000  0.4445349400000000   0.4213346100000000  0.8169228800000000  0.2661862200000000   0.5158212400000000  0.0864729600000000  0.2658680200000000   0.8859693800000000  0.0409397900000000  0.6089562800000000   0.1435907300000000  0.0954283600000000  0.4789702300000000vasp-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     3 0.000 0.000 0.000