# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a132d201-6834-4325-a1da-dfaaca82523d/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 CsBa(BO2)3 / P321 (150) / materials id 556936](https://mdr.nims.go.jp/datasets/a00a921d-4e90-4755-81fd-5ed9231297b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</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 Cs Ba B O   1.0    12.5308228800000006    0.0000000000000000    0.0000000000000000    -6.2654114500000002   10.8520109500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4296022900000001 Cs Ba B O   6   6  18  36Direct   0.0000000000000000  0.3648833100000000  0.0000000000000000   0.0000000000000000  0.6968280800000000  0.0000000000000000   0.6968280800000000  0.0000000000000000  0.0000000000000000   0.3031719200000000  0.3031719200000000  0.0000000000000000   0.6351166900000000  0.6351166900000000  0.0000000000000000   0.3648833100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7053961600000000  0.5000000000000000   0.6297479000000000  0.6297479000000000  0.5000000000000000   0.0000000000000000  0.3702521000000000  0.5000000000000000   0.7053961600000000  0.0000000000000000  0.5000000000000000   0.3702521000000000  0.0000000000000000  0.5000000000000000   0.2946038400000000  0.2946038400000000  0.5000000000000000   0.3735968100000000  0.5779654200000000  0.2880879100000000   0.2682410400000000  0.5346833000000000  0.7103840500000000   0.9115068600000000  0.8701251700000000  0.7159592200000000   0.7956313900000000  0.4220345800000000  0.7119120900000000   0.4220345800000000  0.7956313900000000  0.2880879100000000   0.2664422600000000  0.7317589600000001  0.7103840500000000   0.9586183100000000  0.0884931400000000  0.7159592200000000   0.7335577400000000  0.4653167000000000  0.2896159500000000   0.4653167000000000  0.7335577400000000  0.7103840500000000   0.1298748300000000  0.0413816900000000  0.7159592200000000   0.8701251700000000  0.9115068600000000  0.2840407800000000   0.6264031900000000  0.2043686100000000  0.7119120900000000   0.0884931400000000  0.9586183100000000  0.2840407800000000   0.7317589600000001  0.2664422600000000  0.2896159500000000   0.5779654200000000  0.3735968100000000  0.7119120900000000   0.0413816900000000  0.1298748300000000  0.2840407800000000   0.2043686100000000  0.6264031900000000  0.2880879100000000   0.5346833000000000  0.2682410400000000  0.2896159500000000   0.4585112700000000  0.7060142600000000  0.2851847900000000   0.5012941400000002  0.9160383599999999  0.2940383900000000   0.0404799200000000  0.9152920600000000  0.7198498700000000   0.2047575900000000  0.4123998700000000  0.7038087500000000   0.7524970100000000  0.2939857400000000  0.7148152100000000   0.0839616400000000  0.5852557600000000  0.2940383900000000   0.5852557600000000  0.0839616400000000  0.7059616100000000   0.4147442400000000  0.4987058600000000  0.2940383900000000   0.9152920600000000  0.0404799200000000  0.2801501300000000   0.4123998700000000  0.2047575900000000  0.2961912500000000   0.0853445000000000  0.2502194900000000  0.2936592500000000   0.6020223800000000  0.2052905100000000  0.2864825700000000   0.7923577200000000  0.5876001300000000  0.2961912500000000   0.0847079400000000  0.1251878400000000  0.7198498700000000   0.6032681200000001  0.3979776200000000  0.2864825700000000   0.7060142600000000  0.4585112700000000  0.7148152100000000   0.5414887300000000  0.2475029900000000  0.7148152100000000   0.7497805100000000  0.8351250200000000  0.2936592500000000   0.9595200800000000  0.8748121600000001  0.2801501300000000   0.3967318800000000  0.7947094900000000  0.7135174300000000   0.7947094900000000  0.3967318800000000  0.2864825700000000   0.2052905100000000  0.6020223800000000  0.7135174300000000   0.7952424100000000  0.2076422800000000  0.2961912500000000   0.2076422800000000  0.7952424100000000  0.7038087500000000   0.1251878400000000  0.0847079400000000  0.2801501300000000   0.5876001300000000  0.7923577200000000  0.7038087500000000   0.9160383599999999  0.5012941400000002  0.7059616100000000   0.9146555000000000  0.1648749800000000  0.7063407500000001   0.4987058600000000  0.4147442400000000  0.7059616100000000   0.3979776200000000  0.6032681200000001  0.7135174300000000   0.8351250200000000  0.7497805100000000  0.7063407500000001   0.8748121600000001  0.9595200800000000  0.7198498700000000   0.2939857400000000  0.7524970100000000  0.2851847900000000   0.2475029900000000  0.5414887300000000  0.2851847900000000   0.1648749800000000  0.9146555000000000  0.2936592500000000   0.2502194900000000  0.0853445000000000  0.7063407500000001vasp-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