# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05d1774e-b95a-427d-abd6-fbd41caaa0b3/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 Sr2Li2Nb4O13 / I4/mmm (139) / materials id 753864](https://mdr.nims.go.jp/datasets/4f2d00e9-e7de-4d0d-8a2f-2e2b5ab6175b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  26</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     3.9667834599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9667834599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   34.0812684099999998 Sr Li Nb O   4   4   8  26Direct   0.0000000000000000  0.0000000000000000  0.3828603000000000   0.5000000000000000  0.5000000000000000  0.1171397000000000   0.5000000000000000  0.5000000000000000  0.8828603000000000   0.0000000000000000  0.0000000000000000  0.6171397000000001   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0565899400000000   0.0000000000000000  0.0000000000000000  0.1790319900000000   0.5000000000000000  0.5000000000000000  0.4434100600000000   0.5000000000000000  0.5000000000000000  0.3209680100000000   0.5000000000000000  0.5000000000000000  0.5565899400000001   0.5000000000000000  0.5000000000000000  0.6790319899999999   0.0000000000000000  0.0000000000000000  0.9434100600000001   0.0000000000000000  0.0000000000000000  0.8209680100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.4368119000000000   0.5000000000000000  0.0000000000000000  0.3268797000000000   0.5000000000000000  0.0000000000000000  0.1731203000000000   0.5000000000000000  0.0000000000000000  0.0631881000000000   0.0000000000000000  0.0000000000000000  0.2345070300000000   0.0000000000000000  0.0000000000000000  0.1173637800000000   0.5000000000000000  0.5000000000000000  0.3826362200000000   0.5000000000000000  0.5000000000000000  0.2654929700000000   0.0000000000000000  0.5000000000000000  0.3268797000000000   0.0000000000000000  0.5000000000000000  0.4368119000000000   0.0000000000000000  0.5000000000000000  0.0631881000000000   0.0000000000000000  0.5000000000000000  0.1731203000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.9368119000000000   0.0000000000000000  0.5000000000000000  0.8268797000000000   0.0000000000000000  0.5000000000000000  0.6731203000000000   0.0000000000000000  0.5000000000000000  0.5631881000000001   0.5000000000000000  0.5000000000000000  0.7345070300000001   0.5000000000000000  0.5000000000000000  0.6173637800000000   0.0000000000000000  0.0000000000000000  0.8826362200000000   0.0000000000000000  0.0000000000000000  0.7654929699999999   0.5000000000000000  0.0000000000000000  0.8268797000000000   0.5000000000000000  0.0000000000000000  0.9368119000000000   0.5000000000000000  0.0000000000000000  0.5631881000000001   0.5000000000000000  0.0000000000000000  0.6731203000000000vasp-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     5     5     1 0.000 0.000 0.000