# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4c2415e-7fa3-416c-96b7-7c7ea181e3be/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 Ba10P6SO24 / P-3 (147) / materials id 16990](https://mdr.nims.go.jp/datasets/acaf33d2-908e-472e-9d27-d4f92c7a2b6a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   2</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  20</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 O P S Ba   1.0    10.2331681400000001    0.0000000300000000    0.0000000000000000    -5.1165840999999999    8.8621835699999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6531507999999997 O P S Ba  24   6   1  10Direct   0.3357219800000000  0.4776805900000000  0.7366756400000001   0.7214040900000001  0.0969198900000000  0.5798710899999999   0.3755158000000000  0.2785959100000000  0.5798710899999999   0.9030801100000000  0.6244841999999999  0.5798710899999999   0.2785959100000000  0.9030801100000000  0.4201289100000000   0.6244841999999999  0.7214040900000001  0.4201289100000000   0.0969198900000000  0.3755158000000000  0.4201289100000000   0.7464809400000000  0.0641039700000000  0.9020091200000000   0.3176230200000000  0.2535190600000000  0.9020091200000000   0.9358960300000000  0.6823769800000000  0.9020091200000000   0.0641039700000000  0.3176230200000000  0.0979908800000000   0.5399978400000001  0.1128272800000000  0.7857649900000000   0.5728294300000000  0.4600021600000000  0.7857649900000000   0.8871727200000000  0.4271705700000000  0.7857649900000000   0.4600021600000000  0.8871727200000000  0.2142350100000000   0.4271705700000000  0.5399978400000001  0.2142350100000000   0.8580413900000000  0.3357219800000000  0.2633243600000000   0.6642780200000000  0.5223194099999999  0.2633243600000000   0.4776805900000000  0.1419586100000000  0.2633243600000000   0.1419586100000000  0.6642780200000000  0.7366756400000001   0.6823769800000000  0.7464809400000000  0.0979908800000000   0.5223194099999999  0.8580413900000000  0.7366756400000001   0.1128272800000000  0.5728294300000000  0.2142350100000000   0.2535190600000000  0.9358960300000000  0.0979908800000000   0.3994825900000000  0.3685140500000000  0.7519896100000000   0.9690314600000000  0.6005174099999999  0.7519896100000000   0.3685140500000000  0.9690314600000000  0.2480103900000000   0.6314859500000001  0.0309685400000000  0.7519896100000000   0.0309685400000000  0.3994825900000000  0.2480103900000000   0.6005174099999999  0.6314859500000001  0.2480103900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2427532100000000  0.9838861300000000  0.7395626399999999   0.0161138700000000  0.2588670700000000  0.7395626399999999   0.7411329300000000  0.7572467899999999  0.7395626399999999   0.9838861300000000  0.7411329300000000  0.2604373600000000   0.7572467899999999  0.0161138700000000  0.2604373600000000   0.2588670700000000  0.2427532100000000  0.2604373600000000   0.3333333300000000  0.6666666700000000  0.4801572900000000   0.6666666700000000  0.3333333300000000  0.5198427100000000   0.3333333300000000  0.6666666700000000  0.9804364200000000   0.6666666700000000  0.3333333300000000  0.0195635800000000vasp-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