# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a8d2388-1a15-4cec-b710-10e291e75f5f/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 AgSb(S8F3)2 / C2/c (15) / materials id 559602](https://mdr.nims.go.jp/datasets/234de17b-8b78-4cb7-aeb3-a9bbd7ce9965)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Sb S F   1.0    17.2436813999999998    0.0000000000000000   -0.2792437200000000     0.0000000000000000    7.8847122000000001    0.0000000000000000    -3.2936259899999998    0.0000000000000000   15.5927314399999997 Ag Sb S F   4   4  64  24Direct   0.0000000000000000  0.8360123699999999  0.2500000000000000   0.0000000000000000  0.1639876300000000  0.7500000000000000   0.5000000000000000  0.3360123700000000  0.2500000000000000   0.5000000000000000  0.6639876300000001  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3111096100000000  0.5936737100000000  0.0777865900000000   0.1508060100000000  0.8533603700000000  0.4415672100000000   0.4005577500000000  0.2951839200000000  0.6681275200000000   0.3365529800000000  0.7072803500000000  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0.2951839200000000  0.8318724800000000   0.9203038400000000  0.9826512800000000  0.3510017100000000   0.6310731400000000  0.8597006200000000  0.7585690300000000   0.5796961600000000  0.5173487200000000  0.6489982900000000   0.6310731400000000  0.1402993800000000  0.2585690300000000   0.8689268600000000  0.3597006200000000  0.7414309700000000   0.9005577500000000  0.2048160800000000  0.1681275200000000   0.5994422500000001  0.7048160800000001  0.3318724800000000   0.9203038400000000  0.0173487200000000  0.8510017100000000   0.6888903900000001  0.4063262900000000  0.9222134100000000   0.8491939900000001  0.1466396300000000  0.5584327900000000   0.6634470200000000  0.2927196500000000  0.1670167700000000   0.6508060099999999  0.6466396300000000  0.9415672100000000   0.6634470200000000  0.7072803500000000  0.6670167700000000   0.6270363299999999  0.7002272500000000  0.2138514200000000   0.5796961600000000  0.4826512800000000  0.1489982900000000   0.6270363299999999  0.2997727500000000  0.7138514200000000   0.8729636700000000  0.7997727500000000  0.7861485800000000   0.8491939900000001  0.8533603700000000  0.0584327900000000   0.7946183800000000  0.6826625100000000  0.1228818700000000   0.7946183800000000  0.3173374900000000  0.6228818700000001   0.6888903900000001  0.5936737100000000  0.4222134100000000   0.8689268600000000  0.6402993800000000  0.2414309700000000   0.7053816200000000  0.1826625100000000  0.3771181300000000   0.7053816200000000  0.8173374900000000  0.8771181299999999   0.8729636700000000  0.2002272500000000  0.2861485800000000   0.8365529800000000  0.7927196500000000  0.3329832300000000   0.8111096100000000  0.9063262900000000  0.5777865900000000   0.0223644200000000  0.7317003900000000  0.9792788300000000   0.3891701100000000  0.0441582500000000  0.9599402000000000   0.4776355800000000  0.7682996100000000  0.0207211700000000   0.4918595300000000  0.9410721500000000  0.6145898300000000   0.1108298900000000  0.5441582500000000  0.5400598000000000   0.4918595300000000  0.0589278500000000  0.1145898300000000   0.0081404700000000  0.5589278500000000  0.3854101700000000   0.3891701100000000  0.9558417500000000  0.4599402000000000   0.0223644200000000  0.2682996100000000  0.4792788300000000   0.0081404700000000  0.4410721500000000  0.8854101700000000   0.4776355800000000  0.2317003900000000  0.5207211700000001   0.1108298900000000  0.4558417500000000  0.0400598000000000   0.5223644200000002  0.2317003900000000  0.9792788300000000   0.8891701100000000  0.5441582500000000  0.9599402000000000   0.9776355799999999  0.2682996100000000  0.0207211700000000   0.9918595300000000  0.4410721500000000  0.6145898300000000   0.6108298900000000  0.0441582500000000  0.5400598000000000   0.9918595300000000  0.5589278500000000  0.1145898300000000   0.5081404700000001  0.0589278500000000  0.3854101700000000   0.8891701100000000  0.4558417500000000  0.4599402000000000   0.5223644200000002  0.7682996100000000  0.4792788300000000   0.5081404700000001  0.9410721500000000  0.8854101700000000   0.9776355799999999  0.7317003900000000  0.5207211700000001   0.6108298900000000  0.9558417500000000  0.0400598000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     1 0.000 0.000 0.000