# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9626569b-eb68-4e10-95b1-fe61df2b187d/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 BaH8O5 / Pnma (62) / materials id 28587](https://mdr.nims.go.jp/datasets/45308ff6-dc68-40ea-8053-4c9be83d38d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 H O Ba   1.0     7.4235358099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1367573699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8818611900000004 H O Ba  32  20   4Direct   0.9573102800000000  0.0188704000000000  0.2700072400000000   0.5426897200000000  0.9811296000000000  0.7700072400000000   0.4573102800000000  0.4811296000000000  0.2299927600000000   0.0426897200000000  0.5188704000000000  0.7299927600000000   0.0426897200000000  0.9811296000000000  0.7299927600000000   0.4573102800000000  0.0188704000000000  0.2299927600000000   0.5426897200000000  0.5188704000000000  0.7700072400000000   0.9573102800000000  0.4811296000000000  0.2700072400000000   0.1642898900000000  0.0808772200000000  0.4785123000000000   0.3357101100000000  0.9191227800000000  0.9785123000000000   0.6642898900000000  0.4191227800000000  0.0214877000000000   0.8357101100000000  0.5808772200000001  0.5214877000000000   0.8357101100000000  0.9191227800000000  0.5214877000000000   0.6642898900000000  0.0808772200000000  0.0214877000000000   0.3357101100000000  0.5808772200000001  0.9785123000000000   0.1642898900000000  0.4191227800000000  0.4785123000000000   0.3063585200000000  0.0198753800000000  0.6709011899999999   0.1936414800000000  0.9801246200000000  0.1709011900000000   0.8063585200000000  0.4801246200000000  0.8290988100000000   0.6936414799999999  0.5198753800000000  0.3290988100000000   0.6936414799999999  0.9801246200000000  0.3290988100000000   0.8063585200000000  0.0198753800000000  0.8290988100000000   0.1936414800000000  0.5198753800000000  0.1709011900000000   0.3063585200000000  0.4801246200000000  0.6709011899999999   0.9543349500000000  0.3218444700000000  0.3934207400000000   0.5456650500000000  0.6781555300000000  0.8934207400000000   0.4543349500000000  0.1781555300000000  0.1065792600000000   0.0456650500000000  0.8218444700000000  0.6065792600000000   0.0456650500000000  0.6781555300000000  0.6065792600000000   0.4543349500000000  0.3218444700000000  0.1065792600000000   0.5456650500000000  0.8218444700000000  0.8934207400000000   0.9543349500000000  0.1781555300000000  0.3934207400000000   0.0573705600000000  0.0768746400000000  0.2510137900000000   0.4426294400000000  0.9231253600000000  0.7510137900000000   0.5573705600000001  0.4231253600000000  0.2489862100000000   0.9426294400000000  0.5768746400000000  0.7489862100000000   0.9426294400000000  0.9231253600000000  0.7489862100000000   0.5573705600000001  0.0768746400000000  0.2489862100000000   0.4426294400000000  0.5768746400000000  0.7510137900000000   0.0573705600000000  0.4231253600000000  0.2510137900000000   0.2223149900000000  0.0920773300000000  0.6374621000000000   0.2776850100000000  0.9079226700000000  0.1374621000000000   0.7223149900000000  0.4079226700000000  0.8625379000000000   0.7776850100000000  0.5920773300000000  0.3625379000000000   0.7776850100000000  0.9079226700000000  0.3625379000000000   0.7223149900000000  0.0920773300000000  0.8625379000000000   0.2776850100000000  0.5920773300000000  0.1374621000000000   0.2223149900000000  0.4079226700000000  0.6374621000000000   0.1049178100000000  0.7500000000000000  0.5275771200000000   0.3950821900000000  0.2500000000000000  0.0275771200000000   0.6049178100000000  0.7500000000000000  0.9724228800000000   0.8950821900000000  0.2500000000000000  0.4724228800000000   0.9680828400000000  0.7500000000000000  0.0802110700000000   0.5319171600000000  0.2500000000000000  0.5802110700000001   0.4680828400000000  0.7500000000000000  0.4197889300000000   0.0319171600000000  0.2500000000000000  0.9197889299999999vasp-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     3 0.000 0.000 0.000