# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1289000d-3d8b-462e-aa4a-f3f3d2c1c082/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 BaAg8S5 / P2_1/m (11) / materials id 29682](https://mdr.nims.go.jp/datasets/3e587a20-4c0a-4020-a0ad-d1494e5bc0fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 = 387.224500     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 S Ag Ba   1.0     7.6971833099999998    0.0000000000000000    0.0086499300000000     0.0000000000000000   17.0973057900000001    0.0000000000000000    -2.7678592200000001    0.0000000000000000    8.3707989200000004 S Ag Ba  20  32   4Direct   0.3758393500000000  0.8648639100000000  0.9534054800000000   0.6241606500000000  0.3648639100000000  0.0465945200000000   0.6241606500000000  0.1351360900000000  0.0465945200000000   0.3758393500000000  0.6351360900000000  0.9534054800000000   0.5976973700000000  0.1530670700000000  0.5290314400000000   0.4023026300000000  0.6530670700000001  0.4709685600000000   0.1166557900000000  0.2500000000000000  0.4340930400000000   0.8833442100000000  0.7500000000000000  0.5659069600000000   0.7770999900000000  0.9272987699999999  0.8667214000000000   0.2229000100000000  0.4272987700000000  0.1332786000000000   0.2229000100000000  0.0727012300000000  0.1332786000000000   0.7770999900000000  0.5727012300000001  0.8667214000000000   0.0852551500000000  0.2500000000000000  0.8760358800000000   0.9147448499999999  0.7500000000000000  0.1239641200000000   0.7667710800000000  0.9260768699999999  0.2937448800000000   0.2332289200000000  0.4260768700000000  0.7062551200000000   0.2332289200000000  0.0739231300000000  0.7062551200000000   0.7667710800000000  0.5739231300000001  0.2937448800000000   0.4023026300000000  0.8469329300000000  0.4709685600000000   0.5976973700000000  0.3469329300000000  0.5290314400000000   0.9388126400000000  0.1595697800000000  0.6298699700000000   0.0611873600000000  0.8404302200000000  0.3701300300000000   0.3136602800000000  0.5486241800000000  0.2795492100000000   0.6863397200000000  0.0486241800000000  0.7204507900000000   0.6863397200000000  0.4513758200000000  0.7204507900000000   0.9388126400000000  0.3404302200000000  0.6298699700000000   0.0608911800000000  0.5063304900000001  0.8524601500000000   0.9391088200000000  0.0063304900000000  0.1475398500000000   0.9391088200000000  0.4936695100000000  0.1475398500000000   0.0608911800000000  0.9936695100000000  0.8524601500000000   0.3712824800000000  0.5482021500000001  0.6466225200000000   0.6287175199999999  0.0482021500000000  0.3533774800000000   0.6287175199999999  0.4517978500000000  0.3533774800000000   0.3712824800000000  0.9517978499999999  0.6466225200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7463305400000000  0.9028123800000000  0.5769948700000000   0.2536694600000000  0.4028123800000000  0.4230051300000000   0.2536694600000000  0.0971876200000000  0.4230051300000000   0.7463305400000000  0.5971876199999999  0.5769948700000000   0.1191807100000000  0.8399481900000000  0.7130839200000000   0.8808192900000000  0.3399481900000000  0.2869160800000000   0.8808192900000000  0.1600518100000000  0.2869160800000000   0.1191807100000000  0.6600518100000000  0.7130839200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1049607400000000  0.8414234100000000  0.0363762600000000   0.8950392600000000  0.3414234100000000  0.9636237400000000   0.8950392600000000  0.1585765900000000  0.9636237400000000   0.1049607400000000  0.6585765900000000  0.0363762600000000   0.3136602800000000  0.9513758200000000  0.2795492100000000   0.0611873600000000  0.6595697800000000  0.3701300300000000   0.4345123800000000  0.2500000000000000  0.7559241700000000   0.5654876200000001  0.7500000000000000  0.2440758300000000   0.3954223700000000  0.2500000000000000  0.2134834900000000   0.6045776300000000  0.7500000000000000  0.7865165100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1     2 0.000 0.000 0.000