# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a223b98c-237a-4eb0-bcfe-6bcb7773de86/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 KGeAuS3 / P2_1/c (14) / materials id 554859](https://mdr.nims.go.jp/datasets/cd5ee0e1-3b73-47eb-8c2a-1a1df19aa579)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  48</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 = 403.382200     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 K Ge Au S   1.0    10.5845539800000008    0.0000000000000000    0.0722140400000000     0.0000000000000000   11.0421307700000000    0.0000000000000000    -5.8384493199999996    0.0000000000000000   10.2680471499999992 K Ge Au S   8   8   8  24Direct   0.6235331000000000  0.2665570700000000  0.2954279100000000   0.0867237200000000  0.2323734800000000  0.1211248200000000   0.3764669000000000  0.7665570700000000  0.2045720900000000   0.9132762800000001  0.7676265200000000  0.8788751800000000   0.9132762800000001  0.7323734800000000  0.3788751800000000   0.0867237200000000  0.2676265200000000  0.6211248200000000   0.3764669000000000  0.7334429300000000  0.7045720900000000   0.6235331000000000  0.2334429300000000  0.7954279100000000   0.3337301300000000  0.9990689500000000  0.9172892400000000   0.3346875900000000  0.4952878600000000  0.9426581900000000   0.6653124100000001  0.9952878600000000  0.5573418100000000   0.3337301300000000  0.5009310499999999  0.4172892400000000   0.6662698700000000  0.4990689500000000  0.5827107600000000   0.3346875900000000  0.0047121400000000  0.4426581900000000   0.6653124100000001  0.5047121400000000  0.0573418100000000   0.6662698700000000  0.0009310500000000  0.0827107600000000   0.0136879100000000  0.9099703900000000  0.6440296999999999   0.9841425800000000  0.0828110500000000  0.8196348900000000   0.0158574200000000  0.5828110500000000  0.6803651100000000   0.9863120900000000  0.0900296100000000  0.3559703000000000   0.0136879100000000  0.5900296100000000  0.1440297000000000   0.0158574200000000  0.9171889500000000  0.1803651100000000   0.9863120900000000  0.4099703900000000  0.8559703000000000   0.9841425800000000  0.4171889500000000  0.3196348900000000   0.1808473300000000  0.9987033500000000  0.9965366200000000   0.8191526700000000  0.4987033500000000  0.5034633800000000   0.4996396100000000  0.1509421600000000  0.9916440300000000   0.2071813000000000  0.6640879399999999  0.8629131000000000   0.7664795000000000  0.0034446100000000  0.2968451800000000   0.4814167500000000  0.4725592800000000  0.8532285100000000   0.4996396100000000  0.3490578400000000  0.4916440300000000   0.5185832500000001  0.9725592800000000  0.6467714900000000   0.7928187000000000  0.3359120600000000  0.1370869000000000   0.7887835000000000  0.8276486900000000  0.5762742199999999   0.7928187000000000  0.1640879400000000  0.6370869000000000   0.1808473300000000  0.5012966500000000  0.4965366200000000   0.5003603900000000  0.6509421600000000  0.5083559700000000   0.2335205000000000  0.9965553900000000  0.7031548200000000   0.5185832500000001  0.5274407200000000  0.1467714900000000   0.2335205000000000  0.5034446100000001  0.2031548200000000   0.2071813000000000  0.8359120600000001  0.3629131000000000   0.4814167500000000  0.0274407200000000  0.3532285100000000   0.5003603900000000  0.8490578400000000  0.0083559700000000   0.7887835000000000  0.6723513100000000  0.0762742200000000   0.7664795000000000  0.4965553900000000  0.7968451800000000   0.8191526700000000  0.0012966500000000  0.0034633800000000   0.2112165000000000  0.3276486900000000  0.9237257800000001   0.2112165000000000  0.1723513100000000  0.4237257800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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