# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/717d1fde-bc82-4de3-8f23-9e27bb877342/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 Ba5Nb2O10 / Cmc2_1 (36) / materials id 758845](https://mdr.nims.go.jp/datasets/d127eb33-260e-4ce8-86a8-bc7533783399)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Ba Nb O   1.0     6.0220414800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6411513400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.2062764600000015 Ba Nb O  20   8  40Direct   0.0000000000000000  0.1785234400000000  0.7526581900000000   0.0000000000000000  0.1873654300000000  0.9786919100000000   0.5000000000000000  0.0044767400000000  0.8660351800000000   0.0000000000000000  0.5045962600000000  0.6361963600000000   0.0000000000000000  0.4955232600000000  0.3660351800000000   0.5000000000000000  0.9954037400000000  0.1361963600000000   0.0000000000000000  0.1520040200000000  0.5236801099999999   0.5000000000000000  0.3126345700000000  0.4786919100000000   0.5000000000000000  0.3214765600000000  0.2526581900000000   0.5000000000000000  0.3479959800000000  0.0236801100000000   0.5000000000000000  0.6785234400000000  0.7526581900000000   0.5000000000000000  0.6873654300000001  0.9786919100000000   0.0000000000000000  0.5044767400000000  0.8660351800000000   0.5000000000000000  0.0045962600000000  0.6361963600000000   0.5000000000000000  0.9955232600000000  0.3660351800000000   0.0000000000000000  0.4954037400000000  0.1361963600000000   0.5000000000000000  0.6520040200000000  0.5236801099999999   0.0000000000000000  0.8126345699999999  0.4786919100000000   0.0000000000000000  0.8214765600000000  0.2526581900000000   0.0000000000000000  0.8479959800000000  0.0236801100000000   0.0000000000000000  0.1651921000000000  0.3304351100000000   0.0000000000000000  0.1579121800000000  0.1689712500000000   0.5000000000000000  0.3348079000000000  0.8304351100000000   0.5000000000000000  0.3420878200000000  0.6689712500000000   0.5000000000000000  0.6651921000000001  0.3304351100000000   0.5000000000000000  0.6579121800000001  0.1689712500000000   0.0000000000000000  0.8348078999999999  0.8304351100000000   0.0000000000000000  0.8420878199999999  0.6689712500000000   0.0000000000000000  0.4262351000000000  0.0000979800000000   0.2300261600000000  0.2671538300000000  0.3749376200000000   0.2424555700000000  0.2107271400000000  0.1088462400000000   0.0000000000000000  0.3076724200000000  0.2374099500000000   0.2261775600000000  0.0939502400000000  0.2554723500000000   0.7699738400000000  0.2671538300000000  0.3749376200000000   0.7575444300000000  0.2107271400000000  0.1088462400000000   0.7738224400000000  0.0939502400000000  0.2554723500000000   0.0000000000000000  0.0245014100000000  0.3941897400000000   0.0000000000000000  0.9828847500000000  0.1354066400000000   0.5000000000000000  0.5171152500000000  0.6354066400000000   0.5000000000000000  0.4754985900000000  0.8941897400000000   0.7261775600000000  0.4060497600000000  0.7554723500000000   0.7300261600000000  0.2328461700000000  0.8749376200000000   0.2738224400000000  0.4060497600000000  0.7554723500000000   0.7424555700000000  0.2892728600000000  0.6088462400000000   0.5000000000000000  0.1923275800000000  0.7374099500000000   0.2699738400000000  0.2328461700000000  0.8749376200000000   0.2575444300000000  0.2892728600000000  0.6088462400000000   0.5000000000000000  0.0737649000000000  0.5000979800000001   0.5000000000000000  0.9262351000000000  0.0000979800000000   0.7300261600000000  0.7671538300000000  0.3749376200000000   0.7424555700000000  0.7107271399999999  0.1088462400000000   0.5000000000000000  0.8076724200000001  0.2374099500000000   0.7261775600000000  0.5939502400000001  0.2554723500000000   0.2699738400000000  0.7671538300000000  0.3749376200000000   0.2575444300000000  0.7107271399999999  0.1088462400000000   0.2738224400000000  0.5939502400000001  0.2554723500000000   0.5000000000000000  0.5245014099999998  0.3941897400000000   0.5000000000000000  0.4828847500000000  0.1354066400000000   0.0000000000000000  0.0171152500000000  0.6354066400000000   0.0000000000000000  0.9754985900000001  0.8941897400000000   0.2261775600000000  0.9060497600000000  0.7554723500000000   0.2300261600000000  0.7328461700000000  0.8749376200000000   0.7738224400000000  0.9060497600000000  0.7554723500000000   0.2424555700000000  0.7892728600000000  0.6088462400000000   0.0000000000000000  0.6923275799999999  0.7374099500000000   0.7699738400000000  0.7328461700000000  0.8749376200000000   0.7575444300000000  0.7892728600000000  0.6088462400000000   0.0000000000000000  0.5737649000000000  0.5000979800000001vasp-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     3     2     1 0.000 0.000 0.000