# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e849c9ed-8ce1-41fe-9484-5dfeaec2a324/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 BaH2I2O7 / C2/c (15) / materials id 24510](https://mdr.nims.go.jp/datasets/8ebec6a5-7ca5-46f3-b2fc-a420b0930b7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 I Ba   1.0    13.1120702599999994    0.0000000000000000    0.0079542300000000     0.0000000000000000    7.9503511099999997    0.0000000000000000    -5.8968313700000001    0.0000000000000000    6.7070269700000003 H O I Ba   8  28   8   4Direct   0.0335963200000000  0.2683977400000000  0.3669316300000000   0.4664036800000000  0.7683977399999999  0.1330683700000000   0.9664036800000000  0.7316022600000001  0.6330683699999999   0.5335963200000000  0.2316022600000000  0.8669316300000001   0.5335963200000000  0.7683977399999999  0.3669316300000000   0.9664036800000000  0.2683977400000000  0.1330683700000000   0.4664036800000000  0.2316022600000000  0.6330683699999999   0.0335963200000000  0.7316022600000001  0.8669316300000001   0.0000000000000000  0.1984548000000000  0.2500000000000000   0.0000000000000000  0.8015452000000001  0.7500000000000000   0.6826922799999999  0.0915712500000000  0.4927106300000000   0.3173077200000000  0.0915712500000000  0.0072893700000000   0.3173077200000000  0.9084287500000000  0.5072893700000001   0.6826922799999999  0.9084287500000000  0.9927106300000000   0.0791074200000000  0.3432594200000000  0.5825273100000000   0.9208925800000000  0.3432594200000000  0.9174726900000000   0.9208925800000000  0.6567405800000000  0.4174726900000000   0.0791074200000000  0.6567405800000000  0.0825273100000000   0.3500324200000000  0.4449904900000000  0.8607921199999999   0.1499675800000000  0.9449904900000000  0.6392078800000001   0.6499675800000000  0.5550095100000000  0.1392078800000000   0.8500324200000000  0.0550095100000000  0.3607921200000000   0.5000000000000000  0.6984547999999999  0.2500000000000000   0.5000000000000000  0.3015452000000000  0.7500000000000000   0.1826922800000000  0.5915712500000000  0.4927106300000000   0.8173077200000000  0.5915712500000000  0.0072893700000000   0.8173077200000000  0.4084287500000000  0.5072893700000001   0.1826922800000000  0.4084287500000000  0.9927106300000000   0.5791074199999999  0.8432594200000000  0.5825273100000000   0.4208925800000000  0.8432594200000000  0.9174726900000000   0.4208925800000000  0.1567405800000000  0.4174726900000000   0.5791074199999999  0.1567405800000000  0.0825273100000000   0.8500324200000000  0.9449904900000000  0.8607921199999999   0.6499675800000000  0.4449904900000000  0.6392078800000001   0.1499675800000000  0.0550095100000000  0.1392078800000000   0.3500324200000000  0.5550095100000000  0.3607921200000000   0.6821092000000000  0.9629334400000000  0.1903833200000000   0.3178908000000000  0.9629334400000000  0.3096166800000000   0.3178908000000000  0.0370665600000000  0.8096166800000000   0.6821092000000000  0.0370665600000000  0.6903833200000000   0.1821092000000000  0.4629334400000000  0.1903833200000000   0.8178908000000000  0.4629334400000000  0.3096166800000000   0.8178908000000000  0.5370665600000000  0.8096166800000000   0.1821092000000000  0.5370665600000000  0.6903833200000000   0.0000000000000000  0.8645732400000000  0.2500000000000000   0.0000000000000000  0.1354267600000000  0.7500000000000000   0.5000000000000000  0.3645732400000000  0.2500000000000000   0.5000000000000000  0.6354267600000000  0.7500000000000000vasp-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