# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e084ced-c086-47b8-8fee-fdb9f4b3c3e2/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 Ag5Te2Cl / P2_1/c (14) / materials id 569467](https://mdr.nims.go.jp/datasets/beea3e71-2939-484f-af88-f60fb56c1a00)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Te Cl   1.0    19.0758415200000009    0.0000000000000000    0.1614450100000000     0.0000000000000000    7.5130393499999997    0.0000000000000000     0.1512659000000000    0.0000000000000000   19.2786959700000011 Ag Te Cl  80  32  16Direct   0.1317178700000000  0.9913192800000000  0.7347036400000000   0.0184174300000000  0.8718695100000000  0.0898222200000000   0.8014787800000001  0.2493704500000000  0.5898470099999999   0.1985212200000000  0.7493704500000000  0.9101529900000001   0.0689361100000000  0.8949593400000000  0.4967521700000000   0.9815825700000000  0.1281304900000000  0.9101777800000000   0.5647371299999999  0.1407452200000000  0.6784448900000000   0.2893341900000000  0.2266348100000000  0.0766739700000000   0.1647796000000000  0.0590584100000000  0.5912283199999999   0.1659159000000000  0.8855309000000000  0.2300267500000000   0.6144296100000000  0.0095253000000000  0.2344829900000000   0.9280945200000000  0.6490168599999999  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0.1175570600000000  0.4847193300000000  0.3731793600000000   0.8769769100000000  0.9782931400000000  0.6232201800000000vasp-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     1     3     1 0.000 0.000 0.000