# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe2b0ec4-2659-45b1-bf21-d96b0121d431/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 Ag2GePbS4 / Ama2 (40) / materials id 861942](https://mdr.nims.go.jp/datasets/42b9925b-4e99-41f3-9eca-b1693db13f4d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ag Ge Pb S   1.0    10.0622401600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1559539200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6911659800000001 Ag Ge Pb S   8   4   4  16Direct   0.8991154000000000  0.8886207699999999  0.4778409700000000   0.6008846000000000  0.8886207699999999  0.4778409700000000   0.3991154000000000  0.1113792300000000  0.4778409700000000   0.1008846000000000  0.1113792300000000  0.4778409700000000   0.8991154000000000  0.3886207700000000  0.9778409700000000   0.6008846000000000  0.3886207700000000  0.9778409700000000   0.3991154000000000  0.6113792300000001  0.9778409700000000   0.1008846000000000  0.6113792300000001  0.9778409700000000   0.7500000000000000  0.2083721600000000  0.5205231600000000   0.2500000000000000  0.7916278400000000  0.5205231600000000   0.7500000000000000  0.7083721599999999  0.0205231600000000   0.2500000000000000  0.2916278400000000  0.0205231600000000   0.0000000000000000  0.0000000000000000  0.0049755700000000   0.5000000000000000  0.0000000000000000  0.0049755700000000   0.0000000000000000  0.5000000000000000  0.5049755700000000   0.5000000000000000  0.5000000000000000  0.5049755700000000   0.9326413000000000  0.2040387200000000  0.7088458100000000   0.7500000000000000  0.8936229700000000  0.8443728699999999   0.7500000000000000  0.0434477200000000  0.3018503400000000   0.5673587000000000  0.2040387200000000  0.7088458100000000   0.4326413000000000  0.7959612800000000  0.7088458100000000   0.2500000000000000  0.1063770300000000  0.8443728699999999   0.2500000000000000  0.9565522800000000  0.3018503400000000   0.0673587000000000  0.7959612800000000  0.7088458100000000   0.9326413000000000  0.7040387200000000  0.2088458100000000   0.7500000000000000  0.3936229700000000  0.3443728700000000   0.7500000000000000  0.5434477200000001  0.8018503400000000   0.5673587000000000  0.7040387200000000  0.2088458100000000   0.4326413000000000  0.2959612800000000  0.2088458100000000   0.2500000000000000  0.6063770300000000  0.3443728700000000   0.2500000000000000  0.4565522800000000  0.8018503400000000   0.0673587000000000  0.2959612800000000  0.2088458100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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