# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a40bb0f2-c3da-4fdf-802c-50421ee149eb/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 SrNd2O4 / Pnma (62) / materials id 755405](https://mdr.nims.go.jp/datasets/7323f7da-15e1-4d34-82a4-9439eadcd5c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Sr Nd O   1.0     9.9799673000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.5756401400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1789579099999994 Sr Nd O   4   8  16Direct   0.2394648800000000  0.7500000000000000  0.3507507700000000   0.2605351200000000  0.2500000000000000  0.8507507700000000   0.7394648800000000  0.7500000000000000  0.1492492300000000   0.7605351200000000  0.2500000000000000  0.6492492300000000   0.4380080200000000  0.7500000000000000  0.6181378500000000   0.3981519700000000  0.7500000000000000  0.1054842500000000   0.1018480300000000  0.2500000000000000  0.6054842499999999   0.0619919800000000  0.2500000000000000  0.1181378500000000   0.9380080200000001  0.7500000000000000  0.8818621500000000   0.8981519700000000  0.7500000000000000  0.3945157500000000   0.6018480300000000  0.2500000000000000  0.8945157500000001   0.5619919799999999  0.2500000000000000  0.3818621500000000   0.5100457300000000  0.2500000000000000  0.7156075399999999   0.4384879700000000  0.7500000000000000  0.9153679400000000   0.3537726600000000  0.2500000000000000  0.4914281200000000   0.2738101400000000  0.2500000000000000  0.1909575700000000   0.2261898600000000  0.7500000000000000  0.6909575700000000   0.1462273400000000  0.7500000000000000  0.9914281200000000   0.0615120300000000  0.2500000000000000  0.4153679400000000   0.9899542700000000  0.7500000000000000  0.2156075400000000   0.0100457300000000  0.2500000000000000  0.7843924600000001   0.9384879699999999  0.7500000000000000  0.5846320600000000   0.8537726600000000  0.2500000000000000  0.0085718800000000   0.7738101400000000  0.2500000000000000  0.3090424300000000   0.7261898600000001  0.7500000000000000  0.8090424300000000   0.6462273400000000  0.7500000000000000  0.5085718800000000   0.5615120300000001  0.2500000000000000  0.0846320600000000   0.4899542700000000  0.7500000000000000  0.2843924600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     6     2 0.000 0.000 0.000