# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8406cbe3-2902-4b09-bb49-5ec27187c734/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 YCuPbS3 / Pnma (62) / materials id 542802](https://mdr.nims.go.jp/datasets/d688eecc-7a47-4096-a30a-35c57a5dd8e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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 Y Cu Pb S   1.0    10.1266946699999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8646671900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7966752400000008 Y Cu Pb S   4   4   4  12Direct   0.5191940700000000  0.7500000000000000  0.7406630800000000   0.4808059300000000  0.2500000000000000  0.2593369200000000   0.0191940700000000  0.7500000000000000  0.7593369200000000   0.9808059300000000  0.2500000000000000  0.2406630800000000   0.2336365900000000  0.7500000000000000  0.2789321200000000   0.7663634100000000  0.2500000000000000  0.7210678800000000   0.7336365899999999  0.7500000000000000  0.2210678800000000   0.2663634100000000  0.2500000000000000  0.7789321200000000   0.2796167400000000  0.7500000000000000  0.9986050800000000   0.7203832600000000  0.2500000000000000  0.0013949200000000   0.7796167400000000  0.7500000000000000  0.5013949200000001   0.2203832600000000  0.2500000000000000  0.4986050800000000   0.7648813500000000  0.7500000000000000  0.8263317299999999   0.2351186500000000  0.2500000000000000  0.1736682700000000   0.2648813500000000  0.7500000000000000  0.6736682700000001   0.7351186500000000  0.2500000000000000  0.3263317300000000   0.5468408000000000  0.7500000000000000  0.1169388100000000   0.4531592000000000  0.2500000000000000  0.8830611900000001   0.0468408000000000  0.7500000000000000  0.3830611900000000   0.9531592000000000  0.2500000000000000  0.6169388099999999   0.9075130600000000  0.7500000000000000  0.1062572600000000   0.0924869400000000  0.2500000000000000  0.8937427400000000   0.4075130600000000  0.7500000000000000  0.3937427400000000   0.5924869400000000  0.2500000000000000  0.6062572600000000vasp-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     2     5     2 0.000 0.000 0.000