# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad035e5a-e599-424b-9ad4-f6469904f528/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 BaCu6(GeS4)2 / Pbcm (57) / materials id 556714](https://mdr.nims.go.jp/datasets/a8ee3df2-d842-4251-b328-e8ea7c97d9f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Ba Cu Ge S   1.0     6.0654172199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8013923999999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.3057196100000006 Ba Cu Ge S   4  24   8  32Direct   0.9289117500000000  0.7693075200000000  0.2500000000000000   0.0710882500000000  0.2693075200000000  0.2500000000000000   0.9289117500000000  0.7306924800000000  0.7500000000000000   0.0710882500000000  0.2306924800000000  0.7500000000000000   0.4886161500000000  0.2914908600000000  0.3744224200000000   0.4441844000000000  0.5913138300000000  0.4535188100000000   0.4886161500000000  0.2085091400000000  0.8744224200000000   0.9492966700000000  0.5022285600000000  0.3707679100000000   0.4886161500000000  0.2914908600000000  0.1255775800000000   0.5558156000000001  0.4086861700000000  0.9535188100000000   0.9492966700000000  0.9977714400000000  0.8707679100000000   0.0507033300000000  0.4977714400000000  0.8707679100000000   0.4441844000000000  0.9086861700000000  0.9535188100000000   0.5113838500000000  0.7085091400000000  0.6255775800000001   0.5558156000000001  0.0913138300000000  0.4535188100000000   0.5558156000000001  0.4086861700000000  0.5464811900000000   0.0507033300000000  0.0022285600000000  0.1292320900000000   0.4441844000000000  0.5913138300000000  0.0464811900000000   0.5113838500000000  0.7085091400000000  0.8744224200000000   0.4441844000000000  0.9086861700000000  0.5464811900000000   0.0507033300000000  0.4977714400000000  0.6292320900000000   0.9492966700000000  0.9977714400000000  0.6292320900000000   0.9492966700000000  0.5022285600000000  0.1292320900000000   0.5113838500000000  0.7914908600000000  0.3744224200000000   0.5113838500000000  0.7914908600000000  0.1255775800000000   0.0507033300000000  0.0022285600000000  0.3707679100000000   0.4886161500000000  0.2085091400000000  0.6255775800000001   0.5558156000000001  0.0913138300000000  0.0464811900000000   0.5457249199999998  0.4594140800000000  0.7500000000000000   0.5457249199999998  0.0405859200000000  0.2500000000000000   0.4542750800000000  0.9594140799999999  0.7500000000000000   0.9943395500000000  0.7500000000000000  0.5000000000000000   0.4542750800000000  0.5405859200000001  0.2500000000000000   0.9943395500000000  0.7500000000000000  0.0000000000000000   0.0056604500000000  0.2500000000000000  0.5000000000000000   0.0056604500000000  0.2500000000000000  0.0000000000000000   0.2313371300000000  0.8700934300000001  0.0566529300000000   0.7686628700000000  0.3700934300000000  0.4433470700000000   0.2279315900000000  0.3372643300000000  0.9157877900000000   0.8101094400000000  0.5004466100000000  0.2500000000000000   0.2279315900000000  0.3372643300000000  0.5842122100000000   0.6880496800000000  0.5296931600000000  0.8615822399999999   0.2279315900000000  0.1627356700000000  0.4157877900000000   0.8101094400000000  0.9995533900000000  0.7500000000000000   0.1898905600000000  0.0004466100000000  0.2500000000000000   0.6880496800000000  0.9703068400000000  0.1384177600000000   0.7686628700000000  0.1299065700000000  0.5566529300000000   0.5797726900000000  0.2290134100000000  0.2500000000000000   0.6880496800000000  0.9703068400000000  0.3615822400000000   0.2313371300000000  0.8700934300000001  0.4433470700000000   0.5797726900000000  0.2709865900000000  0.7500000000000000   0.3119503200000000  0.0296931600000000  0.8615822399999999   0.2313371300000000  0.6299065699999999  0.9433470700000000   0.7720684100000000  0.6627356700000000  0.0842122100000000   0.4202273100000000  0.7290134100000000  0.2500000000000000   0.7720684100000000  0.8372643300000000  0.5842122100000000   0.1898905600000000  0.4995533900000000  0.7500000000000000   0.4202273100000000  0.7709865900000000  0.7500000000000000   0.7720684100000000  0.8372643300000000  0.9157877900000000   0.7686628700000000  0.1299065700000000  0.9433470700000000   0.2313371300000000  0.6299065699999999  0.5566529300000000   0.7686628700000000  0.3700934300000000  0.0566529300000000   0.3119503200000000  0.4703068400000000  0.1384177600000000   0.3119503200000000  0.0296931600000000  0.6384177600000001   0.3119503200000000  0.4703068400000000  0.3615822400000000   0.6880496800000000  0.5296931600000000  0.6384177600000001   0.2279315900000000  0.1627356700000000  0.0842122100000000   0.7720684100000000  0.6627356700000000  0.4157877900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2     1 0.000 0.000 0.000