# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77ac1f67-8ab1-4f1c-bc1c-7bd564907c81/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 Sr2LiNb3O10 / C2 (5) / materials id 756854](https://mdr.nims.go.jp/datasets/c09b8b42-3f92-4f89-9dbf-cb0dd2fda7fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  80</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 = 648.744200     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 Sr Li Nb O   1.0     5.5854189800000000    0.0000000000000000    0.0007795000000000     0.0000000000000000    5.5830512600000004    0.0000000000000000    -2.7906685400000000    0.0000000000000000   13.8168630799999992 Sr Li Nb O   4   2   6  20Direct   0.0804178100000000  0.4978109300000000  0.6612110400000000   0.4195821900000000  0.9978109300000000  0.3387889600000000   0.5804178099999999  0.9978109300000000  0.6612110400000000   0.9195821900000000  0.4978109300000000  0.3387889600000000   0.0000000000000000  0.2522171500000000  0.0000000000000000   0.5000000000000000  0.7522171500000000  0.0000000000000000   0.5000000000000000  0.5017562000000000  0.5000000000000000   0.3434209300000000  0.5011788300000000  0.1857067000000000   0.1565790700000000  0.0011788300000000  0.8142933000000000   0.0000000000000000  0.0017562000000000  0.5000000000000000   0.8434209300000000  0.0011788300000000  0.1857067000000000   0.6565790700000000  0.5011788300000000  0.8142933000000000   0.4289158500000000  0.5057387700000000  0.3575024000000000   0.6085985400000000  0.2517361200000000  0.2175500800000000   0.2779634000000000  0.5021791700000000  0.0560481100000000   0.3914014600000000  0.2517361200000000  0.7824499200000000   0.2220366000000000  0.0021791700000000  0.9439518900000000   0.0710841500000000  0.0057387700000000  0.6424976000000000   0.7598682200000000  0.2699919400000000  0.5005150400000000   0.1072874000000000  0.2519344500000000  0.2140649200000000   0.7401317800000000  0.7699919400000000  0.4994849600000000   0.8927126000000000  0.2519344500000000  0.7859350800000000   0.9289158500000000  0.0057387700000000  0.3575024000000000   0.1085985400000000  0.7517361200000000  0.2175500800000000   0.7779634000000000  0.0021791700000000  0.0560481100000000   0.8914014600000000  0.7517361200000000  0.7824499200000000   0.7220366000000000  0.5021791700000000  0.9439518900000000   0.5710841500000000  0.5057387700000000  0.6424976000000000   0.2598682200000000  0.7699919400000000  0.5005150400000000   0.6072873999999999  0.7519344500000000  0.2140649200000000   0.2401317800000000  0.2699919400000000  0.4994849600000000   0.3927126000000000  0.7519344500000000  0.7859350800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     1 0.000 0.000 0.000