# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f85b45d2-2516-466e-9f8b-defb61deaeeb/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 K2Y4Sn2S11 / P4/ncc (130) / materials id 560785](https://mdr.nims.go.jp/datasets/3375389b-19c0-418a-b70c-554e5265c1ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  44</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 = 336.295700     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 Y Sn S   1.0     8.5609540800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5609540800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.7998952899999985 K Y Sn S   8  16   8  44Direct   0.0000000000000000  0.5000000000000000  0.6267903100000001   0.0000000000000000  0.5000000000000000  0.8048353900000000   0.5000000000000000  0.0000000000000000  0.6951646100000000   0.0000000000000000  0.5000000000000000  0.1267903100000000   0.0000000000000000  0.5000000000000000  0.3048353900000000   0.5000000000000000  0.0000000000000000  0.8732096900000000   0.5000000000000000  0.0000000000000000  0.1951646100000000   0.5000000000000000  0.0000000000000000  0.3732096900000000   0.8942453000000000  0.1990238600000000  0.4456552300000000   0.6057547000000000  0.3009761400000000  0.5543447699999999   0.8009761399999999  0.8942453000000000  0.5543447699999999   0.6990238600000001  0.3942453000000000  0.9456552300000000   0.3009761400000000  0.6057547000000000  0.9456552300000000   0.6057547000000000  0.6990238600000001  0.0543447700000000   0.1990238600000000  0.8942453000000000  0.0543447700000000   0.6990238600000001  0.6057547000000000  0.4456552300000000   0.3942453000000000  0.6990238600000001  0.5543447699999999   0.8942453000000000  0.8009761399999999  0.9456552300000000   0.3009761400000000  0.3942453000000000  0.4456552300000000   0.8009761399999999  0.1057547000000000  0.0543447700000000   0.3942453000000000  0.3009761400000000  0.0543447700000000   0.1057547000000000  0.8009761399999999  0.4456552300000000   0.1057547000000000  0.1990238600000000  0.9456552300000000   0.1990238600000000  0.1057547000000000  0.5543447699999999   0.0000000000000000  0.0000000000000000  0.6904131600000001   0.5000000000000000  0.5000000000000000  0.8095868400000000   0.5000000000000000  0.5000000000000000  0.1904131600000000   0.0000000000000000  0.0000000000000000  0.3095868400000000   0.5000000000000000  0.5000000000000000  0.6904131600000001   0.0000000000000000  0.0000000000000000  0.8095868400000000   0.0000000000000000  0.0000000000000000  0.1904131600000000   0.5000000000000000  0.5000000000000000  0.3095868400000000   0.1917518600000000  0.8956234199999999  0.9545683700000001   0.3082481400000000  0.6043765800000001  0.0454316300000000   0.1917518600000000  0.1043765800000000  0.4545683700000000   0.1780478400000000  0.1639111800000000  0.6481697200000001   0.6043765800000001  0.3082481400000000  0.4545683700000000   0.1043765800000000  0.1917518600000000  0.0454316300000000   0.1780478400000000  0.8360888200000001  0.1481697200000000   0.8082481400000000  0.8956234199999999  0.4545683700000000   0.8505548000000001  0.8505548000000001  0.2500000000000000   0.8082481400000000  0.1043765800000000  0.9545683700000001   0.8956234199999999  0.1917518600000000  0.5454316299999999   0.3956234200000000  0.6917518600000000  0.4545683700000000   0.6494451999999999  0.6494451999999999  0.7500000000000000   0.8505548000000001  0.1494452000000000  0.7500000000000000   0.8360888200000001  0.8219521599999999  0.8518302799999999   0.6639111799999999  0.6780478400000001  0.1481697200000000   0.0000000000000000  0.5000000000000000  0.9420998500000000   0.3956234200000000  0.3082481400000000  0.9545683700000001   0.3505548000000000  0.3505548000000000  0.7500000000000000   0.1639111800000000  0.8219521599999999  0.3518302800000000   0.8360888200000001  0.1780478400000000  0.3518302800000000   0.3360888200000000  0.3219521600000000  0.1481697200000000   0.3082481400000000  0.3956234200000000  0.5454316299999999   0.0000000000000000  0.5000000000000000  0.4420998500000000   0.6780478400000001  0.3360888200000000  0.8518302799999999   0.8219521599999999  0.8360888200000001  0.6481697200000001   0.5000000000000000  0.0000000000000000  0.5579001500000000   0.6780478400000001  0.6639111799999999  0.3518302800000000   0.3219521600000000  0.6639111799999999  0.8518302799999999   0.3360888200000000  0.6780478400000001  0.6481697200000001   0.3505548000000000  0.6494451999999999  0.2500000000000000   0.6043765800000001  0.6917518600000000  0.9545683700000001   0.6494451999999999  0.3505548000000000  0.2500000000000000   0.8956234199999999  0.8082481400000000  0.0454316300000000   0.3219521600000000  0.3360888200000000  0.3518302800000000   0.5000000000000000  0.0000000000000000  0.0579001500000000   0.8219521599999999  0.1639111800000000  0.1481697200000000   0.6917518600000000  0.3956234200000000  0.0454316300000000   0.6639111799999999  0.3219521600000000  0.6481697200000001   0.1043765800000000  0.8082481400000000  0.5454316299999999   0.1494452000000000  0.1494452000000000  0.2500000000000000   0.1639111800000000  0.1780478400000000  0.8518302799999999   0.1494452000000000  0.8505548000000001  0.7500000000000000   0.6917518600000000  0.6043765800000001  0.5454316299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1 0.000 0.000 0.000