# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/451a2afd-14c7-4d9d-a5da-ada49ce4a256/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 Sr2TmNbO6 / Pnn2 (34) / materials id 557387](https://mdr.nims.go.jp/datasets/3860e0bb-81e6-4989-ae66-7b6b94ce365e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Tm Nb O   1.0     5.8461765500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2597456000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9211305400000001 Sr Tm Nb O   4   2   2  12Direct   0.9997564300000000  0.7517262200000000  0.5474897000000001   0.5002435700000001  0.2517262200000000  0.0474897000000000   0.4997564300000000  0.7482737800000000  0.0474897000000000   0.0002435700000000  0.2482737800000000  0.5474897000000001   0.0000000000000000  0.5000000000000000  0.0130157800000000   0.5000000000000000  0.0000000000000000  0.5130157799999999   0.0000000000000000  0.0000000000000000  0.0093997400000000   0.5000000000000000  0.5000000000000000  0.5093997400000000   0.2711810700000000  0.5001028900000000  0.2479944900000000   0.5002046900000000  0.7401318400000000  0.4818371000000000   0.2288189300000000  0.0001028900000000  0.7479944900000000   0.4997953100000000  0.2598681600000000  0.4818371000000000   0.7711810700000000  0.9998971100000000  0.7479944900000000   0.7288189300000000  0.4998971100000000  0.2479944900000000   0.2515114100000000  0.9999921899999999  0.2275709700000000   0.7515114100000000  0.5000078100000001  0.7275709699999999   0.0002046900000000  0.7598681600000000  0.9818371000000000   0.7484885900000000  0.0000078100000000  0.2275709700000000   0.2484885900000000  0.4999921900000000  0.7275709699999999   0.9997953100000000  0.2401318400000000  0.9818371000000000vasp-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     3     2     3 0.000 0.000 0.000