# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ef1ae05-8ecb-4967-97b8-e7c569b2c8b0/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 Ag3AsS3 / R3c (161) / materials id 555843](https://mdr.nims.go.jp/datasets/37734eb3-89fd-40a4-9793-0e27fb5bca57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  36</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/POSCAR-unitcell Ag As S   1.0    10.6036314199999993    0.0000000000000000    0.0000000000000000    -5.3018157199999996    9.1830141899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7110143900000008 Ag As S  18   6  18Direct   0.2932591400000000  0.0358071700000000  0.6563138700000000   0.2975261700000000  0.3734075300000000  0.8229805299999999   0.7425480400000000  0.7067408600000000  0.6563138700000000   0.0758813800000000  0.7024738300000000  0.8229805299999999   0.9641928300000000  0.2574519600000000  0.6563138700000000   0.6265924700000001  0.9241186200000000  0.8229805299999999   0.9599258000000001  0.3691405000000000  0.9896471999999999   0.9641928300000000  0.7067408600000000  0.1563138700000000   0.4092147100000000  0.0400742000000000  0.9896471999999999   0.7425480400000000  0.0358071700000000  0.1563138700000000   0.6308595000000000  0.5907852900000000  0.9896471999999999   0.2932591400000000  0.2574519600000000  0.1563138700000000   0.6265924700000001  0.7024738300000000  0.3229805300000000   0.6308595000000000  0.0400742000000000  0.4896472000000000   0.0758813800000000  0.3734075300000000  0.3229805300000000   0.4092147100000000  0.3691405000000000  0.4896472000000000   0.2975261700000000  0.9241186200000000  0.3229805300000000   0.9599258000000001  0.5907852900000000  0.4896472000000000   0.0000000000000000  0.0000000000000000  0.3543363900000000   0.0000000000000000  0.0000000000000000  0.8543363900000001   0.6666666700000000  0.3333333300000000  0.6876697199999999   0.6666666700000000  0.3333333300000000  0.1876697200000000   0.3333333300000000  0.6666666700000000  0.0210030500000000   0.3333333300000000  0.6666666700000000  0.5210030500000000   0.1201205100000000  0.2157862600000000  0.4861740100000000   0.0956657800000000  0.8798794900000000  0.4861740100000000   0.7867871700000000  0.2376675500000000  0.3195073500000000   0.7842137400000000  0.9043342200000000  0.4861740100000000   0.7623324499999999  0.5491195900000000  0.3195073500000000   0.4508804100000000  0.2132128300000000  0.3195073500000000   0.7867871700000000  0.5491195900000000  0.8195073500000000   0.7623324499999999  0.2132128300000000  0.8195073500000000   0.4534538400000000  0.5710008900000000  0.6528406800000000   0.4508804100000000  0.2376675500000000  0.8195073500000000   0.4289991100000000  0.8824529300000000  0.6528406800000000   0.1175470700000000  0.5465461600000000  0.6528406800000000   0.4534538400000000  0.8824529300000000  0.1528406800000000   0.4289991100000000  0.5465461600000000  0.1528406800000000   0.1201205100000000  0.9043342200000000  0.9861740100000000   0.1175470700000000  0.5710008900000000  0.1528406800000000   0.0956657800000000  0.2157862600000000  0.9861740100000000   0.7842137400000000  0.8798794900000000  0.9861740100000000vasp-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     2     2     2 0.000 0.000 0.000