# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02f11c64-dcde-4a26-93b3-42ff81d41680/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 AgBi3S5 / C2/m (12) / materials id 23474](https://mdr.nims.go.jp/datasets/91079ddf-deb5-49df-adb4-d1f339c4e9ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Bi   1.0    13.2568252100000006    0.0000000000000000    0.1316721000000000     0.0000000000000000    3.9917107700000001    0.0000000000000000    -1.3964236600000000    0.0000000000000000   16.2554518600000009 S Ag Bi  20   4  12Direct   0.1478835100000000  0.0000000000000000  0.0342349800000000   0.3521164900000000  0.5000000000000000  0.9657650200000000   0.4237371100000000  0.0000000000000000  0.1349809700000000   0.0762628900000000  0.5000000000000000  0.8650190300000000   0.1598473000000000  0.0000000000000000  0.2402420000000000   0.3401527000000000  0.5000000000000000  0.7597579999999999   0.4115522600000000  0.5000000000000000  0.3586390200000000   0.0884477400000000  0.0000000000000000  0.6413609800000000   0.3596428400000000  0.0000000000000000  0.5556557100000000   0.1403571600000000  0.5000000000000000  0.4443442900000000   0.6478835100000000  0.5000000000000000  0.0342349800000000   0.8521164900000000  0.0000000000000000  0.9657650200000000   0.9237371100000000  0.5000000000000000  0.1349809700000000   0.5762628900000000  0.0000000000000000  0.8650190300000000   0.6598473000000000  0.5000000000000000  0.2402420000000000   0.8401527000000000  0.0000000000000000  0.7597579999999999   0.9115522600000000  0.0000000000000000  0.3586390200000000   0.5884477400000000  0.5000000000000000  0.6413609800000000   0.8596428400000000  0.5000000000000000  0.5556557100000000   0.6403571600000000  0.0000000000000000  0.4443442900000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2749373700000000  0.5000000000000000  0.1086923000000000   0.2250626300000000  0.0000000000000000  0.8913077000000000   0.0272244800000000  0.5000000000000000  0.2807881700000000   0.4727755200000000  0.0000000000000000  0.7192118300000000   0.2637888000000000  0.0000000000000000  0.3912355900000000   0.2362112000000000  0.5000000000000000  0.6087644100000000   0.7749373700000000  0.0000000000000000  0.1086923000000000   0.7250626300000000  0.5000000000000000  0.8913077000000000   0.5272244800000000  0.0000000000000000  0.2807881700000000   0.9727755200000000  0.5000000000000000  0.7192118300000000   0.7637887999999999  0.5000000000000000  0.3912355900000000   0.7362112000000001  0.0000000000000000  0.6087644100000000vasp-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     1     5     1 0.000 0.000 0.000