# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36b7365f-3166-457e-979b-f36c3a9bc3ab/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 Ag8GeS6 / Pna2_1 (33) / materials id 9770](https://mdr.nims.go.jp/datasets/d02afcb4-cd90-4a0c-b806-d311c1418bfa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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>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 S Ge Ag   1.0    14.9231513499999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2636420499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4290263799999998 S Ge Ag  24   4  32Direct   0.3841697600000000  0.7804435199999999  0.1093069400000000   0.6158302400000000  0.2195564800000000  0.6093069400000000   0.8841697600000000  0.7195564800000001  0.1093069400000000   0.1158302400000000  0.2804435200000000  0.6093069400000000   0.1155531000000000  0.8484588600000000  0.3673591900000000   0.8844469000000000  0.1515411400000000  0.8673591899999999   0.6155531000000001  0.6515411400000000  0.3673591900000000   0.3844469000000000  0.3484588600000000  0.8673591899999999   0.2404801800000000  0.7304919800000000  0.7227925100000000   0.7595198200000000  0.2695080200000000  0.2227925100000000   0.7404801800000000  0.7695080200000000  0.7227925100000000   0.2595198200000000  0.2304919800000000  0.2227925100000000   0.1284798000000000  0.9769825500000000  0.9776879700000000   0.8715202000000000  0.0230174500000000  0.4776879700000000   0.6284798000000000  0.5230174500000000  0.9776879700000000   0.3715202000000000  0.4769825500000000  0.4776879700000000   0.5013135000000000  0.7784975500000000  0.7292922300000000   0.4986865000000000  0.2215024500000000  0.2292922300000000   0.0013135000000000  0.7215024500000000  0.7292922300000000   0.9986865000000000  0.2784975500000000  0.2292922300000000   0.3781402300000000  0.9881814300000000  0.4824064600000000   0.6218597699999999  0.0118185700000000  0.9824064600000000   0.8781402300000000  0.5118185700000000  0.4824064600000000   0.1218597700000000  0.4881814300000000  0.9824064600000000   0.1227457500000000  0.7291091400000000  0.8517123200000000   0.8772542500000000  0.2708908600000000  0.3517123200000000   0.6227457500000000  0.7708908600000000  0.8517123200000000   0.3772542500000000  0.2291091400000000  0.3517123200000000   0.7797629800000000  0.9885202000000000  0.0817422900000000   0.7425725000000001  0.8517490900000000  0.4034776700000000   0.2574275000000000  0.1482509100000000  0.9034776700000000   0.2425725000000000  0.6482509100000000  0.4034776700000000   0.4870825800000000  0.5161142700000000  0.1141030900000000   0.5129174200000000  0.4838857300000000  0.6141030900000000   0.9870825800000000  0.9838857300000000  0.1141030900000000   0.0129174200000000  0.0161142700000000  0.6141030900000000   0.2312985300000000  0.8808370200000000  0.1804213500000000   0.7687014700000000  0.1191629800000000  0.6804213500000000   0.7312985300000000  0.6191629800000000  0.1804213500000000   0.2687014700000000  0.3808370200000000  0.6804213500000000   0.0942156400000000  0.6051373799999999  0.2041739600000000   0.9057843600000000  0.3948626200000000  0.7041739600000000   0.5942156400000000  0.8948626200000001  0.2041739600000000   0.4057843600000000  0.1051373800000000  0.7041739600000000   0.2202370200000000  0.0114798000000000  0.5817422900000000   0.7574275000000000  0.3517490900000000  0.9034776700000000   0.7202370200000000  0.4885202000000000  0.5817422900000000   0.2797629800000000  0.5114798000000000  0.0817422900000000   0.0686771600000000  0.5871303200000000  0.5129517000000000   0.9313228400000000  0.4128696800000000  0.0129517000000000   0.5686771600000000  0.9128696800000000  0.5129517000000000   0.4313228400000000  0.0871303200000000  0.0129517000000000   0.4430278800000000  0.7328669200000000  0.3381100300000000   0.5569721200000000  0.2671330800000000  0.8381100300000000   0.9430278800000000  0.7671330800000000  0.3381100300000000   0.0569721200000000  0.2328669200000000  0.8381100300000000   0.3639185800000000  0.7745445900000000  0.8743623400000000   0.6360814200000000  0.2254554100000000  0.3743623400000000   0.8639185800000000  0.7254554100000000  0.8743623400000000   0.1360814200000000  0.2745445900000000  0.3743623400000000vasp-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     1     3     2 0.000 0.000 0.000