# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f45302e-3b2c-415e-be4b-eb113de328af/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 Pr3CuGeS7 / P6_3 (173) / materials id 556962](https://mdr.nims.go.jp/datasets/a7f53ccc-e8d7-4ab7-84d9-01a9718629ed)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge S   1.0    10.1316041200000004   -0.0000000300000000    0.0000000000000000    -5.0658020300000004    8.7742265499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7770756299999997 Pr Cu Ge S   6   2   2  14Direct   0.3567460900000000  0.2291965800000000  0.7498629800000001   0.1275495100000000  0.3567460900000000  0.2498629800000000   0.6432539100000000  0.7708034200000000  0.2498629800000000   0.8724504900000000  0.6432539100000000  0.7498629800000001   0.7708034200000000  0.1275495100000000  0.7498629800000001   0.2291965800000000  0.8724504900000000  0.2498629800000000   0.0000000000000000  0.0000000000000000  0.7268862400000000   0.0000000000000000  0.0000000000000000  0.2268862400000000   0.6666666700000000  0.3333333300000000  0.3305807300000000   0.3333333300000000  0.6666666700000000  0.8305807300000000   0.7480838900000000  0.8382044500000000  0.7363089400000000   0.6666666700000000  0.3333333300000000  0.9526231600000000   0.2519161100000000  0.1617955500000000  0.2363089400000000   0.8969730000000000  0.4168695600000000  0.4839647000000000   0.4801034500000000  0.8969730000000000  0.9839647000000000   0.0901205700000000  0.2519161100000000  0.7363089400000000   0.5198965500000000  0.1030270000000000  0.4839647000000000   0.4168695600000000  0.5198965500000000  0.9839647000000000   0.3333333300000000  0.6666666700000000  0.4526231600000000   0.5831304400000000  0.4801034500000000  0.4839647000000000   0.1617955500000000  0.9098794300000000  0.7363089400000000   0.8382044500000000  0.0901205700000000  0.2363089400000000   0.9098794300000000  0.7480838900000000  0.2363089400000000   0.1030270000000000  0.5831304400000000  0.9839647000000000vasp-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