# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd5ecd57-9e08-4af0-9710-7394b790c071/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 Ba3In(BO2)9 / P6_3/m (176) / materials id 556038](https://mdr.nims.go.jp/datasets/8d5adde7-d765-49fc-af89-3094aa21783e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   2</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</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 In B O   1.0     7.1675254900000001    0.0000000100000000    0.0000000000000000    -3.5837627599999999    6.2072591600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4104764000000003 Ba In B O   6   2  18  36Direct   0.3333333300000000  0.6666666700000000  0.3725471300000000   0.3333333300000000  0.6666666700000000  0.1274528700000000   0.6666666700000000  0.3333333300000000  0.6274528699999999   0.6666666700000000  0.3333333300000000  0.8725471300000001   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7209823200000001  0.1664096500000000  0.0796672400000000   0.2790176800000000  0.8335903500000000  0.5796672400000000   0.5059718500000000  0.8855531400000000  0.7500000000000000   0.5545726799999999  0.7209823200000001  0.9203327600000000   0.4454273200000000  0.2790176800000000  0.4203327600000000   0.8335903500000000  0.5545726799999999  0.4203327600000000   0.4940281500000000  0.1144468600000000  0.2500000000000000   0.3795813000000000  0.4940281500000000  0.7500000000000000   0.1664096500000000  0.4454273200000000  0.5796672400000000   0.8855531400000000  0.3795813000000000  0.2500000000000000   0.4454273200000000  0.2790176800000000  0.0796672400000000   0.2790176800000000  0.8335903500000000  0.9203327600000000   0.7209823200000001  0.1664096500000000  0.4203327600000000   0.1144468600000000  0.6204187000000000  0.7500000000000000   0.6204187000000000  0.5059718500000000  0.2500000000000000   0.8335903500000000  0.5545726799999999  0.0796672400000000   0.5545726799999999  0.7209823200000001  0.5796672400000000   0.1664096500000000  0.4454273200000000  0.9203327600000000   0.1660879900000000  0.4555099000000000  0.7500000000000000   0.6149222200000000  0.4950416100000000  0.4208671400000000   0.4157335600000000  0.3299204300000000  0.7500000000000000   0.2424250700000000  0.2386261300000000  0.4198475600000000   0.5049583900000000  0.1198806100000000  0.4208671400000000   0.3299204300000000  0.9141868600000000  0.2500000000000000   0.5049583900000000  0.1198806100000000  0.0791328600000000   0.1198806100000000  0.6149222200000000  0.9208671400000000   0.8339120100000000  0.5444901000000000  0.2500000000000000   0.7575749300000000  0.7613738700000000  0.5801524400000000   0.2386261300000000  0.9962010600000000  0.9198475600000000   0.0037989400000000  0.2424250700000000  0.5801524400000000   0.4950416100000000  0.8801193899999999  0.9208671400000000   0.9962010600000000  0.7575749300000000  0.4198475600000000   0.5444901000000000  0.7105781000000000  0.7500000000000000   0.3850777800000000  0.5049583900000000  0.9208671400000000   0.7613738700000000  0.0037989400000000  0.0801524400000000   0.3850777800000000  0.5049583900000000  0.5791328600000001   0.8801193899999999  0.3850777800000000  0.0791328600000000   0.9962010600000000  0.7575749300000000  0.0801524400000000   0.6149222200000000  0.4950416100000000  0.0791328600000000   0.4950416100000000  0.8801193899999999  0.5791328600000001   0.7105781000000000  0.1660879900000000  0.2500000000000000   0.0858131400000000  0.4157335600000000  0.2500000000000000   0.2386261300000000  0.9962010600000000  0.5801524400000000   0.9141868600000000  0.5842664399999999  0.7500000000000000   0.2894219000000000  0.8339120100000000  0.7500000000000000   0.4555099000000000  0.2894219000000000  0.2500000000000000   0.8801193899999999  0.3850777800000000  0.4208671400000000   0.1198806100000000  0.6149222200000000  0.5791328600000001   0.5842664399999999  0.6700795700000000  0.2500000000000000   0.7613738700000000  0.0037989400000000  0.4198475600000000   0.6700795700000000  0.0858131400000000  0.7500000000000000   0.0037989400000000  0.2424250700000000  0.9198475600000000   0.2424250700000000  0.2386261300000000  0.0801524400000000   0.7575749300000000  0.7613738700000000  0.9198475600000000vasp-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     3     1 0.000 0.000 0.000