# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90dc8e02-532e-4fd1-809b-3224705a9556/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 NaDyO2 / C2/c (15) / materials id 752672](https://mdr.nims.go.jp/datasets/29eba4ba-ca6d-4959-85f8-07c4b3856a6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  64</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/POSCAR-unitcell Na Dy O   1.0     6.6019130600000002    0.0000000000000000    0.0011190400000000     0.0000000000000000   13.1371441299999994    0.0000000000000000    -3.1996143300000002    0.0000000000000000    4.9689053200000002 Na Dy O   8   8  16Direct   0.5000000000000000  0.4441464800000000  0.7500000000000000   0.5000000000000000  0.6804064800000000  0.7500000000000000   0.5000000000000000  0.3195935200000000  0.2500000000000000   0.5000000000000000  0.5558535200000000  0.2500000000000000   0.0000000000000000  0.9441464800000000  0.7500000000000000   0.0000000000000000  0.1804064800000000  0.7500000000000000   0.0000000000000000  0.8195935200000000  0.2500000000000000   0.0000000000000000  0.0558535200000000  0.2500000000000000   0.0000000000000000  0.4327792700000000  0.7500000000000000   0.0000000000000000  0.6932728400000000  0.7500000000000000   0.0000000000000000  0.5672207300000001  0.2500000000000000   0.0000000000000000  0.3067271600000000  0.2500000000000000   0.5000000000000000  0.9327792699999999  0.7500000000000000   0.5000000000000000  0.1932728400000000  0.7500000000000000   0.5000000000000000  0.0672207300000000  0.2500000000000000   0.5000000000000000  0.8067271600000000  0.2500000000000000   0.7712820000000000  0.6880693300000000  0.2918642300000000   0.2052368500000000  0.4365606500000000  0.2065757000000000   0.7712820000000000  0.3119306700000000  0.7918642300000001   0.2052368500000000  0.5634393500000000  0.7065756999999999   0.7947631500000000  0.4365606500000000  0.2934243000000000   0.2287180000000000  0.6880693300000000  0.2081357700000000   0.7947631500000000  0.5634393500000000  0.7934243000000000   0.2287180000000000  0.3119306700000000  0.7081357699999999   0.2712820000000000  0.1880693300000000  0.2918642300000000   0.7052368500000000  0.9365606500000000  0.2065757000000000   0.2712820000000000  0.8119306700000000  0.7918642300000001   0.7052368500000000  0.0634393500000000  0.7065756999999999   0.2947631500000000  0.9365606500000000  0.2934243000000000   0.7287180000000000  0.1880693300000000  0.2081357700000000   0.2947631500000000  0.0634393500000000  0.7934243000000000   0.7287180000000000  0.8119306700000000  0.7081357699999999vasp-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     4     2     4 0.000 0.000 0.000