# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/924c2b8b-d876-415e-ad00-8673af612078/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 Pr3CuSnS7 / P6_3 (173) / materials id 560014](https://mdr.nims.go.jp/datasets/b13b265b-42fe-48b1-8519-4fec44ff9f3c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  28</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pr Cu Sn S   1.0    10.1387214700000001   -0.0000000400000000    0.0000000000000000    -5.0693606899999999    8.7803903600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9356757699999996 Pr Cu Sn S   6   2   2  14Direct   0.7770145700000000  0.6435906499999999  0.2578517000000000   0.8665760800000000  0.2229854300000000  0.2578517000000000   0.1334239200000000  0.7770145700000000  0.7578517000000000   0.3564093500000000  0.1334239200000000  0.2578517000000000   0.6435906499999999  0.8665760800000000  0.7578517000000000   0.2229854300000000  0.3564093500000000  0.7578517000000000   0.0000000000000000  0.0000000000000000  0.7251786300000000   0.0000000000000000  0.0000000000000000  0.2251786300000000   0.6666666700000000  0.3333333300000000  0.8328535600000000   0.3333333300000000  0.6666666700000000  0.3328535600000000   0.0962192700000000  0.8432861500000000  0.2358550200000000   0.5739247199999999  0.0872344000000000  0.0033875800000000   0.4866903200000000  0.5739247199999999  0.5033875799999998   0.6666666700000000  0.3333333300000000  0.4368848500000000   0.8432861500000000  0.7470668700000000  0.7358550200000000   0.9127656000000000  0.4866903200000000  0.0033875800000000   0.2529331300000000  0.0962192700000000  0.7358550200000000   0.7470668700000000  0.9037807300000000  0.2358550200000000   0.9037807300000000  0.1567138500000000  0.7358550200000000   0.3333333300000000  0.6666666700000000  0.9368848500000000   0.1567138500000000  0.2529331300000000  0.2358550200000000   0.0872344000000000  0.5133096800000000  0.5033875799999998   0.4260752800000000  0.9127656000000000  0.5033875799999998   0.5133096800000000  0.4260752800000000  0.0033875800000000vasp-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     2     3 0.000 0.000 0.000