# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/410255af-9b53-4748-a4e0-354ea7f41814/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 Ag10Te4Br3 / Cmcm (63) / materials id 568392](https://mdr.nims.go.jp/datasets/13ffe544-8c76-4552-93f7-d4bf98d3f85c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Br   1.0    15.0209565299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.3679949300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6587035100000005 Ag Te Br  80  32  24Direct   0.4042110400000000  0.2283583000000000  0.6005787300000001   0.5000000000000000  0.8697308900000000  0.7500000000000000   0.3964283800000000  0.2420311300000000  0.1271377100000000   0.3964283800000000  0.2420311300000000  0.3728622900000000   0.6466367900000001  0.0513544700000000  0.1467357400000000   0.6466367900000001  0.9486455300000000  0.6467357400000000   0.0928504500000000  0.0287084100000000  0.2500000000000000   0.5957889599999999  0.7716417000000000  0.3994212700000000   0.5957889599999999  0.2283583000000000  0.8994212699999999   0.5000000000000000  0.3600063500000000  0.2500000000000000   0.4042110400000000  0.7716417000000000  0.1005787300000000   0.9026053400000000  0.0778993200000000  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0.6154629800000000  0.0911979200000000   0.5000000000000000  0.1116159300000000  0.4557452200000000   0.4030714500000000  0.1067382600000000  0.7500000000000000   0.6842706000000001  0.3681034500000000  0.2500000000000000   0.0969285500000000  0.3932617400000000  0.2500000000000000   0.0000000000000000  0.3883840700000000  0.9557452200000000   0.0000000000000000  0.8845370200000000  0.9088020800000000   0.6842706000000001  0.6318965500000000  0.7500000000000000   0.3157294000000000  0.3681034500000000  0.2500000000000000   0.9030714500000000  0.3932617400000000  0.2500000000000000   0.3157294000000000  0.6318965500000000  0.7500000000000000   0.0000000000000000  0.6116159299999999  0.0442547800000000   0.0969285500000000  0.6067382600000000  0.7500000000000000   0.0000000000000000  0.8845370200000000  0.5911979199999999   0.0000000000000000  0.3883840700000000  0.5442547799999999   0.0000000000000000  0.1154629800000000  0.4088020800000000   0.0000000000000000  0.1154629800000000  0.0911979200000000   0.0000000000000000  0.6116159299999999  0.4557452200000000   0.9030714500000000  0.6067382600000000  0.7500000000000000   0.7512646900000000  0.0000000000000000  0.0000000000000000   0.2269450300000000  0.1408359100000000  0.2500000000000000   0.7512646900000000  0.0000000000000000  0.5000000000000000   0.2487353100000000  0.0000000000000000  0.0000000000000000   0.7730549700000000  0.8591640899999999  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2487353100000000  0.0000000000000000  0.5000000000000000   0.7730549700000000  0.1408359100000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2269450300000000  0.8591640899999999  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2512646900000000  0.5000000000000000  0.0000000000000000   0.7269450300000000  0.6408359100000001  0.2500000000000000   0.2512646900000000  0.5000000000000000  0.5000000000000000   0.7487353100000000  0.5000000000000000  0.0000000000000000   0.2730549700000000  0.3591640900000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7487353100000000  0.5000000000000000  0.5000000000000000   0.2730549700000000  0.6408359100000001  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7269450300000000  0.3591640900000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000vasp-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     1     1 0.000 0.000 0.000