# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/724ba72c-e6d5-48b5-bf28-b0ecd7e12cd5/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 SrPrCuSe3 / Pnma (62) / materials id 17660](https://mdr.nims.go.jp/datasets/218de389-1a99-494c-80c0-e0af54730659)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Cu Se Sr Pr   1.0    10.9424045299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1160981999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3275621199999996 Cu Se Sr Pr   4  12   4   4Direct   0.7338109500000001  0.2500000000000000  0.7223172600000001   0.2661890500000000  0.7500000000000000  0.2776827400000000   0.2338109500000000  0.2500000000000000  0.7776827400000000   0.7661890500000000  0.7500000000000000  0.2223172600000000   0.6035065500000000  0.7500000000000000  0.0973609100000000   0.3964934500000000  0.2500000000000000  0.9026390900000000   0.1035065500000000  0.7500000000000000  0.4026390900000000   0.8964934500000000  0.2500000000000000  0.5973609100000000   0.5516968200000000  0.2500000000000000  0.6151494500000000   0.4483031800000000  0.7500000000000000  0.3848505500000000   0.0516968200000000  0.2500000000000000  0.8848505500000000   0.9483031800000000  0.7500000000000000  0.1151494500000000   0.7383252900000000  0.7500000000000000  0.8286515200000000   0.2616747100000000  0.2500000000000000  0.1713484800000000   0.2383252900000000  0.7500000000000000  0.6713484800000000   0.7616747100000000  0.2500000000000000  0.3286515200000000   0.7141187400000000  0.7500000000000000  0.4986369900000000   0.2858812600000000  0.2500000000000000  0.5013630100000002   0.2141187400000000  0.7500000000000000  0.0013630100000000   0.7858812600000000  0.2500000000000000  0.9986369899999999   0.9812677900000000  0.7500000000000000  0.7354126200000000   0.0187322100000000  0.2500000000000000  0.2645873800000000   0.4812677900000000  0.7500000000000000  0.7645873800000000   0.5187322100000000  0.2500000000000000  0.2354126200000000vasp-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     1 0.000 0.000 0.000