# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ad4c29d-52d3-4721-99fd-73fc1e72d870/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 Sr(NdSe2)2 / I-42d (122) / materials id 39033](https://mdr.nims.go.jp/datasets/b03b7194-d07c-43c6-866e-cdffd3891904)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 = 298.158900     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 Nd Se Sr   1.0     8.9158758299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9158758299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9054387699999999 Nd Se Sr   8  16   4Direct   0.6271773899999999  0.2500000000000000  0.6250000000000000   0.3728226100000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.8728226100000001  0.8750000000000000   0.2500000000000000  0.1271773900000000  0.8750000000000000   0.1271773900000000  0.7500000000000000  0.1250000000000000   0.8728226100000001  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.3728226100000000  0.3750000000000000   0.7500000000000000  0.6271773899999999  0.3750000000000000   0.3284265200000000  0.0775315100000000  0.5553453900000000   0.3284265200000000  0.4224684900000000  0.6946546100000000   0.5775315100000000  0.3284265200000000  0.3053453900000000   0.4224684900000000  0.8284265200000001  0.9446546100000000   0.6715734799999999  0.5775315100000000  0.6946546100000000   0.9224684900000000  0.1715734800000000  0.8053453900000000   0.5775315100000000  0.1715734800000000  0.9446546100000000   0.1715734800000000  0.4224684900000000  0.0553453900000000   0.8284265200000001  0.5775315100000000  0.0553453900000000   0.8284265200000001  0.9224684900000000  0.1946546100000000   0.0775315100000000  0.8284265200000001  0.8053453900000000   0.9224684900000000  0.3284265200000000  0.4446546100000000   0.1715734800000000  0.0775315100000000  0.1946546100000000   0.4224684900000000  0.6715734799999999  0.3053453900000000   0.0775315100000000  0.6715734799999999  0.4446546100000000   0.6715734799999999  0.9224684900000000  0.5553453900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     2 0.000 0.000 0.000