# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53f1570c-2540-4adb-a7d8-f202fa97891a/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 Ba3CaSb2O9 / C2/c (15) / materials id 554817](https://mdr.nims.go.jp/datasets/618567de-da25-4fbe-bf34-9a9e2597235a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 Ba Ca Sb O   1.0     6.0124480399999998    0.0000000000000000   -0.0099431900000000     0.0000000000000000   10.3697668699999994    0.0000000000000000    -0.5583008800000000    0.0000000000000000   14.8857011600000000 Ba Ca Sb O  12   4   8  36Direct   0.0000000000000000  0.9920167700000000  0.2500000000000000   0.0099709300000000  0.6671378200000000  0.5909093200000000   0.9900290700000000  0.6671378200000000  0.9090906800000000   0.0099709300000000  0.3328621800000000  0.0909093200000000   0.9900290700000000  0.3328621800000000  0.4090906800000000   0.0000000000000000  0.0079832300000000  0.7500000000000000   0.5000000000000000  0.4920167700000000  0.2500000000000000   0.5099709299999999  0.1671378200000000  0.5909093200000000   0.4900290700000000  0.1671378200000000  0.9090906800000000   0.5099709299999999  0.8328621800000000  0.0909093200000000   0.4900290700000000  0.8328621800000000  0.4090906800000000   0.5000000000000000  0.5079832300000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9786521900000000  0.6658704100000000  0.3456182600000000   0.9786521900000000  0.3341295900000000  0.8456182600000000   0.0213478100000000  0.6658704100000000  0.1543817400000000   0.0213478100000000  0.3341295900000000  0.6543817400000000   0.4786521900000000  0.1658704100000000  0.3456182600000000   0.4786521900000000  0.8341295900000000  0.8456182600000000   0.5213478100000000  0.1658704100000000  0.1543817400000000   0.5213478100000000  0.8341295900000000  0.6543817400000000   0.2181139300000000  0.2621653200000000  0.7640256900000000   0.9523200400000000  0.8287011600000000  0.4088177500000000   0.9523200400000000  0.1712988400000000  0.9088177500000000   0.2823137700000000  0.4115807200000000  0.6036501500000000   0.7818860700000000  0.7378346800000000  0.2359743100000000   0.7176862300000000  0.5884192800000000  0.3963498500000000   0.2181139300000000  0.7378346800000000  0.2640256900000000   0.8067907100000000  0.5885924000000000  0.0696743900000000   0.0000000000000000  0.4819929700000000  0.7500000000000000   0.1932092900000000  0.5885924000000000  0.4303256100000000   0.2823137700000000  0.5884192800000000  0.1036501500000000   0.0476799600000000  0.1712988400000000  0.5911822500000000   0.7818860700000000  0.2621653200000000  0.7359743100000000   0.8067907100000000  0.4114076000000000  0.5696743900000000   0.1932092900000000  0.4114076000000000  0.9303256100000000   0.7176862300000000  0.4115807200000000  0.8963498500000000   0.0476799600000000  0.8287011600000000  0.0911822500000000   0.0000000000000000  0.5180070299999999  0.2500000000000000   0.7181139300000000  0.7621653200000000  0.7640256900000000   0.4523200400000000  0.3287011600000000  0.4088177500000000   0.4523200400000000  0.6712988400000000  0.9088177500000000   0.7823137700000000  0.9115807200000000  0.6036501500000000   0.2818860700000000  0.2378346800000000  0.2359743100000000   0.2176862300000000  0.0884192800000000  0.3963498500000000   0.7181139300000000  0.2378346800000000  0.2640256900000000   0.3067907100000000  0.0885924000000000  0.0696743900000000   0.5000000000000000  0.9819929700000000  0.7500000000000000   0.6932092900000000  0.0885924000000000  0.4303256100000000   0.7823137700000000  0.0884192800000000  0.1036501500000000   0.5476799600000000  0.6712988400000000  0.5911822500000000   0.2818860700000000  0.7621653200000000  0.7359743100000000   0.3067907100000000  0.9114076000000000  0.5696743900000000   0.6932092900000000  0.9114076000000000  0.9303256100000000   0.2176862300000000  0.9115807200000000  0.8963498500000000   0.5476799600000000  0.3287011600000000  0.0911822500000000   0.5000000000000000  0.0180070300000000  0.2500000000000000vasp-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