# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44a02bab-0249-48e5-88fe-6cc3bb375a9a/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 Pr3Si2S8Cl / C2/c (15) / materials id 556179](https://mdr.nims.go.jp/datasets/fe184b23-dedf-40c0-99b1-d2dddca4d79d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Pr Si S Cl   1.0    15.4223458200000003    0.0000000000000000    0.0977359900000000     0.0000000000000000    7.6581367100000000    0.0000000000000000    -1.3692056500000001    0.0000000000000000   10.7969147700000008 Pr Si S Cl  12   8  32   4Direct   0.1938447900000000  0.8788644700000000  0.1865634100000000   0.0000000000000000  0.3814056400000000  0.2500000000000000   0.1938447900000000  0.1211355300000000  0.6865634100000000   0.3061552100000000  0.3788644700000000  0.3134365900000000   0.0000000000000000  0.6185943600000000  0.7500000000000000   0.3061552100000000  0.6211355300000000  0.8134365900000000   0.6938447900000000  0.3788644700000000  0.1865634100000000   0.5000000000000000  0.8814056400000000  0.2500000000000000   0.6938447900000000  0.6211355300000000  0.6865634100000000   0.8061552100000000  0.8788644700000000  0.3134365900000000   0.5000000000000000  0.1185943600000000  0.7500000000000000   0.8061552100000000  0.1211355300000000  0.8134365900000000   0.3391356600000000  0.0310978900000000  0.9697566500000000   0.1608643400000000  0.5310978900000001  0.5302433500000000   0.1608643400000000  0.4689021100000000  0.0302433500000000   0.3391356600000000  0.9689021100000000  0.4697566500000000   0.8391356599999999  0.5310978900000001  0.9697566500000000   0.6608643400000001  0.0310978900000000  0.5302433500000000   0.6608643400000001  0.9689021100000000  0.0302433500000000   0.8391356599999999  0.4689021100000000  0.4697566500000000   0.0634256400000000  0.3433831900000000  0.5523525700000000   0.1481234100000000  0.7507978399999999  0.6439984700000000   0.2869967900000000  0.5762167600000000  0.0843882300000000   0.3524922900000000  0.0911202100000000  0.1609277100000000   0.3518765900000000  0.2507978400000000  0.8560015300000000   0.2130032100000000  0.9237832400000000  0.9156117700000000   0.4365743600000000  0.8433831899999999  0.9476474300000000   0.1475077100000000  0.4088797900000000  0.8390722900000001   0.2869967900000000  0.4237832400000000  0.5843882300000001   0.1475077100000000  0.5911202099999999  0.3390722900000000   0.1481234100000000  0.2492021600000000  0.1439984700000000   0.2130032100000000  0.0762167600000000  0.4156117700000000   0.3518765900000000  0.7492021600000001  0.3560015300000000   0.3524922900000000  0.9088797900000000  0.6609277099999999   0.0634256400000000  0.6566168100000001  0.0523525700000000   0.4365743600000000  0.1566168100000000  0.4476474300000000   0.5634256399999999  0.8433831899999999  0.5523525700000000   0.6481234100000000  0.2507978400000000  0.6439984700000000   0.7869967900000000  0.0762167600000000  0.0843882300000000   0.8524922900000000  0.5911202099999999  0.1609277100000000   0.8518765900000000  0.7507978399999999  0.8560015300000000   0.7130032100000000  0.4237832400000000  0.9156117700000000   0.9365743600000001  0.3433831900000000  0.9476474300000000   0.6475077100000000  0.9088797900000000  0.8390722900000001   0.7869967900000000  0.9237832400000000  0.5843882300000001   0.6475077100000000  0.0911202100000000  0.3390722900000000   0.6481234100000000  0.7492021600000001  0.1439984700000000   0.7130032100000000  0.5762167600000000  0.4156117700000000   0.8518765900000000  0.2492021600000000  0.3560015300000000   0.8524922900000000  0.4088797900000000  0.6609277099999999   0.5634256399999999  0.1566168100000000  0.0523525700000000   0.9365743600000001  0.6566168100000001  0.4476474300000000   0.0000000000000000  0.0052165300000000  0.2500000000000000   0.0000000000000000  0.9947834700000000  0.7500000000000000   0.5000000000000000  0.5052165300000000  0.2500000000000000   0.5000000000000000  0.4947834700000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     3     2 0.000 0.000 0.000