# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7dd5bd16-b97a-4c6b-ac21-a9f1c480d226/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 Ag3SbS3 / P2_1/c (14) / materials id 555269](https://mdr.nims.go.jp/datasets/a109f138-d45d-4ee2-9a89-747a297e6008)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ag Sb S   1.0     6.6742054900000003    0.0000000000000000    0.0273916400000000     0.0000000000000000   15.3998178299999999    0.0000000000000000    -2.6968765100000001    0.0000000000000000    5.5389442400000002 Ag Sb S  12   4  12Direct   0.0718745100000000  0.1934301600000000  0.7838006900000000   0.4713870400000000  0.2604394600000000  0.1951245100000000   0.9281254900000000  0.6934301600000000  0.7161993099999999   0.5757511900000001  0.0963109400000000  0.0354163400000000   0.5286129600000000  0.7604394600000000  0.3048754900000000   0.5757511900000001  0.4036890600000000  0.5354163400000000   0.9281254900000000  0.8065698400000000  0.2161993100000000   0.5286129600000000  0.7395605400000000  0.8048754900000000   0.4242488100000000  0.9036890600000000  0.9645836600000000   0.4242488100000000  0.5963109400000000  0.4645836600000000   0.0718745100000000  0.3065698400000000  0.2838006900000000   0.4713870400000000  0.2395605400000000  0.6951245100000000   0.1882759800000000  0.4595070400000000  0.8049534600000000   0.8117240200000000  0.9595070400000000  0.6950465400000000   0.8117240200000000  0.5404929600000000  0.1950465400000000   0.1882759800000000  0.0404929600000000  0.3049534600000000   0.7925398299999999  0.9468113400000000  0.2794290900000000   0.7925398299999999  0.5531886600000000  0.7794290900000000   0.2074601700000000  0.4468113400000000  0.2205709100000000   0.0619186300000000  0.8357891200000001  0.8907208000000000   0.5392016500000000  0.3678768500000000  0.9450303400000000   0.4607983500000000  0.8678768500000000  0.5549696600000000   0.2074601700000000  0.0531886600000000  0.7205709100000000   0.4607983500000000  0.6321231500000000  0.0549696600000000   0.5392016500000000  0.1321231500000000  0.4450303400000000   0.9380813700000000  0.3357891200000000  0.6092792000000000   0.0619186300000000  0.6642108799999999  0.3907208000000000   0.9380813700000000  0.1642108800000000  0.1092792000000000vasp-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     3 0.000 0.000 0.000