# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/574cb899-8284-4a2a-baf1-45ab854628c1/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 AgBi(PSe3)2 / R-3 (148) / materials id 569126](https://mdr.nims.go.jp/datasets/c92edd19-3eee-4ebc-b662-a6b91e651baa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   6</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Bi P Se   1.0     6.6020451099999997   -0.0000001000000000    0.0000000000000000    -3.3010224699999999    5.7175388299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   39.7274702099999999 Ag Bi P Se   6   6  12  36Direct   0.0000000000000000  0.0000000000000000  0.5970563200000000   0.0000000000000000  0.0000000000000000  0.4029436800000000   0.6666666700000000  0.3333333300000000  0.9303896600000000   0.6666666700000000  0.3333333300000000  0.7362770100000000   0.3333333300000000  0.6666666700000000  0.2637229900000000   0.3333333300000000  0.6666666700000000  0.0696103400000000   0.6666666700000000  0.3333333300000000  0.4219837500000000   0.3333333300000000  0.6666666700000000  0.5780162500000000   0.3333333300000000  0.6666666700000000  0.7553170800000000   0.0000000000000000  0.0000000000000000  0.9113495800000000   0.0000000000000000  0.0000000000000000  0.0886504200000000   0.6666666700000000  0.3333333300000000  0.2446829200000000   0.3333333300000000  0.6666666700000000  0.3890973100000000   0.3333333300000000  0.6666666700000000  0.4461052700000000   0.6666666700000000  0.3333333300000000  0.5538947300000000   0.6666666700000000  0.3333333300000000  0.6109026900000001   0.0000000000000000  0.0000000000000000  0.7224306400000000   0.0000000000000000  0.0000000000000000  0.7794386100000000   0.3333333300000000  0.6666666700000000  0.8872280600000000   0.3333333300000000  0.6666666700000000  0.9442360300000000   0.6666666700000000  0.3333333300000000  0.0557639700000000   0.6666666700000000  0.3333333300000000  0.1127719400000000   0.0000000000000000  0.0000000000000000  0.2205613900000000   0.0000000000000000  0.0000000000000000  0.2775693600000000   0.0441003800000000  0.7249084800000001  0.4602119500000000   0.6357029700000000  0.6394569100000000  0.3710508600000000   0.9962460500000000  0.6357029700000000  0.6289491400000000   0.3605430900000000  0.9962460500000000  0.3710508600000000   0.2750915200000000  0.3191919000000000  0.4602119500000000   0.0037539500000000  0.3642970300000000  0.3710508600000000   0.6394569100000000  0.0037539500000000  0.6289491400000000   0.6808081000000000  0.9558996199999999  0.4602119500000000   0.3642970300000000  0.3605430900000000  0.6289491400000000   0.3191919000000000  0.0441003800000000  0.5397880500000001   0.7249084800000001  0.6808081000000000  0.5397880500000001   0.9558996199999999  0.2750915200000000  0.5397880500000001   0.7107670500000001  0.0582418100000000  0.7935452800000000   0.3023696400000000  0.9727902400000000  0.7043841900000001   0.6629127200000000  0.9690363100000000  0.9622824700000000   0.0272097600000000  0.3295793900000000  0.7043841900000001   0.9417581900000001  0.6525252400000000  0.7935452800000000   0.6704206100000000  0.6976303600000000  0.7043841900000001   0.3061235800000000  0.3370872800000000  0.9622824700000000   0.3474747600000000  0.2892329500000000  0.7935452800000000   0.0309636900000000  0.6938764200000000  0.9622824700000000   0.9858585700000000  0.3774337100000000  0.8731213900000000   0.3915751400000000  0.0141414300000000  0.8731213900000000   0.6225662900000000  0.6084248600000000  0.8731213900000000   0.3774337100000000  0.3915751400000000  0.1268786100000000   0.9690363100000000  0.3061235800000000  0.0377175300000000   0.3295793900000000  0.3023696400000000  0.2956158100000000   0.6938764200000000  0.6629127200000000  0.0377175300000000   0.6084248600000000  0.9858585700000000  0.1268786100000000   0.3370872800000000  0.0309636900000000  0.0377175300000000   0.9727902400000000  0.6704206100000000  0.2956158100000000   0.0141414300000000  0.6225662900000000  0.1268786100000000   0.6976303600000000  0.0272097600000000  0.2956158100000000   0.6525252400000000  0.7107670500000001  0.2064547200000000   0.0582418100000000  0.3474747600000000  0.2064547200000000   0.2892329500000000  0.9417581900000001  0.2064547200000000vasp-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     3     1 0.000 0.000 0.000