# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44a7d7c3-fc6f-4aa6-bc4e-154442185aba/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 Sr3SmRhO6 / R-3c (167) / materials id 17829](https://mdr.nims.go.jp/datasets/c5c79edb-bcef-48c3-9fae-27fad7fb57f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>   6</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 O Sr Rh Sm   1.0     9.7468304799999999    0.0000000000000000    0.0000000000000000    -4.8734152300000000    8.4410027999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3957664699999999 O Sr Rh Sm  36  18   6   6Direct   0.4850520500000000  0.3101083200000000  0.7244839300000000   0.6898916800000000  0.1749437300000000  0.7244839300000000   0.8250562700000000  0.5149479500000000  0.7244839300000000   0.1749437300000000  0.6898916800000000  0.7755160700000000   0.3101083200000000  0.4850520500000000  0.7755160700000000   0.5149479500000000  0.8250562700000000  0.7755160700000000   0.8482812900000000  0.3565583500000000  0.9421827400000000   0.6434416500000000  0.4917229300000000  0.9421827400000000   0.5082770700000000  0.1517187100000000  0.9421827400000000   0.1583896000000000  0.9767749900000000  0.8911506000000000   0.8183853800000001  0.8416104000000000  0.8911506000000000   0.0232250100000000  0.1816146200000000  0.8911506000000000   0.1517187100000000  0.6434416500000000  0.0578172600000000   0.3565583500000000  0.5082770700000000  0.0578172600000000   0.4917229300000000  0.8482812900000000  0.0578172600000000   0.8416104000000000  0.0232250100000000  0.1088494000000000   0.9767749900000000  0.8183853800000001  0.1088494000000000   0.1816146200000000  0.1583896000000000  0.1088494000000000   0.5149479500000000  0.6898916800000000  0.2755160700000000   0.3101083200000000  0.8250562700000000  0.2755160700000000   0.1749437300000000  0.4850520500000000  0.2755160700000000   0.8250562700000000  0.3101083200000000  0.2244839300000000   0.4850520500000000  0.1749437300000000  0.2244839300000000   0.6898916800000000  0.5149479500000000  0.2244839300000000   0.8183853800000001  0.9767749900000000  0.3911506000000000   0.0232250100000000  0.8416104000000000  0.3911506000000000   0.1583896000000000  0.1816146200000000  0.3911506000000000   0.5082770700000000  0.3565583500000000  0.4421827400000000   0.6434416500000000  0.1517187100000000  0.4421827400000000   0.8482812900000000  0.4917229300000000  0.4421827400000000   0.1816146200000000  0.0232250100000000  0.6088494000000000   0.9767749900000000  0.1583896000000000  0.6088494000000000   0.8416104000000000  0.8183853800000001  0.6088494000000000   0.4917229300000000  0.6434416500000000  0.5578172600000000   0.1517187100000000  0.5082770700000000  0.5578172600000000   0.3565583500000000  0.8482812900000000  0.5578172600000000   0.6307237600000000  0.6307237600000000  0.7500000000000000   0.0000000000000000  0.3692762400000000  0.7500000000000000   0.3692762400000000  0.0000000000000000  0.7500000000000000   0.7026095700000000  0.0359429000000000  0.9166666700000000   0.9640571000000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.2973904300000000  0.9166666700000000   0.2973904300000000  0.9640571000000000  0.0833333300000000   0.6666666700000000  0.7026095700000000  0.0833333300000000   0.0359429000000000  0.3333333300000000  0.0833333300000000   0.3692762400000000  0.3692762400000000  0.2500000000000000   0.6307237600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6307237600000000  0.2500000000000000   0.9640571000000000  0.2973904300000000  0.4166666700000000   0.3333333300000000  0.0359429000000000  0.4166666700000000   0.7026095700000000  0.6666666700000000  0.4166666700000000   0.0359429000000000  0.7026095700000000  0.5833333300000000   0.2973904300000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9640571000000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000vasp-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     2     2 0.000 0.000 0.000