# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ebfc0ca8-23f7-40c1-9717-36b2b09e5dd8/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 ScCuSe2 / P2_1/c (14) / materials id 677055](https://mdr.nims.go.jp/datasets/52a0bfb6-6e01-427b-becb-7a072c7b6484)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Sc Cu Se   1.0     9.0950902300000003    0.0000000000000000    0.0381276000000000     0.0000000000000000    7.6504760300000001    0.0000000000000000    -8.5292591200000007    0.0000000000000000    9.0957261000000003 Sc Cu Se   8   8  16Direct   0.0050279900000000  0.5000464900000000  0.7630951100000000   0.5035462200000000  0.2588342200000000  0.0085746900000000   0.5035462200000000  0.2411657800000000  0.5085746900000000   0.9949720100000000  0.0000464900000000  0.7369048899999999   0.0050279900000000  0.9999535100000000  0.2630951100000000   0.4964537800000000  0.7588342200000000  0.4914253100000000   0.4964537800000000  0.7411657800000000  0.9914253100000000   0.9949720100000000  0.4999535100000000  0.2369048900000000   0.3323734900000000  0.5037275900000000  0.1007183900000000   0.8278487100000000  0.2478245800000000  0.3499073400000000   0.6676265100000001  0.0037275900000000  0.3992816100000000   0.1721512900000000  0.7478245800000001  0.1500926600000000   0.8278487100000000  0.2521754200000000  0.8499073400000000   0.3323734900000000  0.9962724100000000  0.6007183899999999   0.1721512900000000  0.7521754200000000  0.6500926600000000   0.6676265100000001  0.4962724100000000  0.8992816100000000   0.6746032399999999  0.5117648600000000  0.2131880700000000   0.1695530000000000  0.2412457500000000  0.9628190500000000   0.8304469999999999  0.7412457500000000  0.5371809500000000   0.6581342000000000  0.9921753700000000  0.2013165200000000   0.3418658000000000  0.4921753700000000  0.2986834800000000   0.1651009700000000  0.7627794400000000  0.9527514600000000   0.8348990300000000  0.2627794400000000  0.5472485400000000   0.3253967600000000  0.0117648600000000  0.2868119300000000   0.6746032399999999  0.9882351400000000  0.7131880700000000   0.1651009700000000  0.7372205600000000  0.4527514600000000   0.8348990300000000  0.2372205600000000  0.0472485400000000   0.6581342000000000  0.5078246300000000  0.7013165200000000   0.3418658000000000  0.0078246300000000  0.7986834800000000   0.1695530000000000  0.2587542500000000  0.4628190500000000   0.8304469999999999  0.7587542500000000  0.0371809500000000   0.3253967600000000  0.4882351400000000  0.7868119300000000vasp-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     3     3     2 0.000 0.000 0.000