# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2261bd8-49d4-4f9c-b204-6d317b5c8436/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 Zr6Ag7F31 / R-3 (148) / materials id 29934](https://mdr.nims.go.jp/datasets/c50234aa-2af0-4dce-a8f5-f719b98ae2cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  93</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  21</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 = 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 F Zr Ag   1.0    13.8941589099999998   -0.0000000100000000    0.0000000000000000    -6.9470794500000004   12.0326945900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7299540400000009 F Zr Ag  93  18  21Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0362425000000000  0.9107251400000000  0.2172830100000000   0.8744826300000000  0.9637575000000000  0.2172830100000000   0.0892748600000000  0.1255173700000000  0.2172830100000000   0.9637575000000000  0.0892748600000000  0.7827169899999999   0.1255173700000000  0.0362425000000000  0.7827169899999999   0.9107251400000000  0.8744826300000000  0.7827169899999999   0.4559319500000000  0.1708798600000000  0.3311028800000000   0.7149479100000000  0.5440680500000000  0.3311028800000000   0.8291201400000000  0.2850520900000000  0.3311028800000000   0.5440680500000000  0.8291201400000000  0.6688971200000000   0.2850520900000000  0.4559319500000000  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0.8120730800000000  0.1702175100000000   0.9459211100000000  0.1338480200000000  0.1702175100000000   0.1879269200000000  0.0540788900000000  0.1702175100000000   0.1338480200000000  0.1879269200000000  0.8297824900000000   0.0540788900000000  0.8661519799999999  0.8297824900000000   0.8120730800000000  0.9459211100000000  0.8297824900000000   0.5328186499999998  0.1454064100000000  0.5035508500000000   0.6125877800000000  0.4671813500000000  0.5035508500000000   0.8545935900000000  0.3874122200000000  0.5035508500000000   0.8005146900000000  0.5212602500000000  0.1631158200000000   0.7207455600000000  0.1994853100000000  0.1631158200000000   0.4787397500000000  0.2792544400000000  0.1631158200000000   0.1994853100000000  0.4787397500000000  0.8368841800000000   0.2792544400000000  0.8005146900000000  0.8368841800000000   0.5212602500000000  0.7207455600000000  0.8368841800000000   0.4671813500000000  0.8545935900000000  0.4964491500000000   0.3874122200000000  0.5328186499999998  0.4964491500000000   0.1454064100000000  0.6125877800000000  0.4964491500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7792379600000000  0.0824475700000000  0.5102946300000000   0.3032096200000000  0.2207620400000000  0.5102946300000000   0.9175524300000000  0.6967903799999999  0.5102946300000000   0.2207620400000000  0.9175524300000000  0.4897053700000000   0.6967903799999999  0.7792379600000000  0.4897053700000000   0.0824475700000000  0.3032096200000000  0.4897053700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.4459046300000000  0.4157809000000000  0.8436279600000001   0.9698762800000000  0.5540953700000000  0.8436279600000001   0.5842191000000000  0.0301237200000000  0.8436279600000001   0.8874287000000000  0.2508857600000000  0.8230387100000001   0.3634570500000000  0.1125713000000000  0.8230387100000001   0.7491142399999999  0.6365429499999999  0.8230387100000001   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.1125713000000000  0.7491142399999999  0.1769612900000000   0.6365429499999999  0.8874287000000000  0.1769612900000000   0.2508857600000000  0.3634570500000000  0.1769612900000000   0.5540953700000000  0.5842191000000000  0.1563720400000000   0.0301237200000000  0.4459046300000000  0.1563720400000000   0.4157809000000000  0.9698762800000000  0.1563720400000000vasp-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     2     2     2 0.000 0.000 0.000