# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11ae9b9c-3985-475e-aa8b-2af6a477e721/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 SrNb2O6 / P2_1/c (14) / materials id 4591](https://mdr.nims.go.jp/datasets/25b1a072-05f2-4622-97b1-9d85d763c223)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Sr Nb   1.0     7.6964709999999998    0.0000000000000000    0.0048638700000000     0.0000000000000000    5.5935399900000000    0.0000000000000000    -0.0524093000000000    0.0000000000000000   11.1236092699999993 O Sr Nb  24   4   8Direct   0.2478445800000000  0.3517683000000000  0.8724537300000000   0.7521554200000000  0.8517683000000000  0.6275462700000001   0.7521554200000000  0.6482317000000000  0.1275462700000000   0.2478445800000000  0.1482317000000000  0.3724537300000000   0.7482565200000000  0.5345864800000000  0.8540036000000000   0.2517434800000000  0.0345864800000000  0.6459964000000000   0.2517434800000000  0.4654135200000000  0.1459964000000000   0.7482565200000000  0.9654135200000000  0.3540036000000000   0.5540179900000000  0.3607228500000000  0.2877906900000000   0.4459820100000000  0.8607228500000000  0.2122093100000000   0.4459820100000000  0.6392771500000001  0.7122093100000000   0.5540179900000000  0.1392771500000000  0.7877906900000000   0.9643788400000000  0.2216784700000000  0.5256402200000000   0.0356211600000000  0.7216784700000001  0.9743597800000000   0.0356211600000000  0.7783215300000000  0.4743597800000000   0.9643788400000000  0.2783215300000000  0.0256402200000000   0.5352634600000000  0.2776019700000000  0.0254750600000000   0.4647365400000000  0.7776019700000000  0.4745249400000000   0.4647365400000000  0.7223980300000000  0.9745249400000000   0.5352634600000000  0.2223980300000000  0.5254750600000000   0.9481579100000000  0.3654521900000000  0.2885289200000000   0.0518420900000000  0.8654521900000001  0.2114710800000000   0.0518420900000000  0.6345478099999999  0.7114710799999999   0.9481579100000000  0.1345478100000000  0.7885289200000000   0.7500864400000000  0.5379450800000001  0.4595515000000000   0.2499135600000000  0.0379450800000000  0.0404485000000000   0.2499135600000000  0.4620549200000000  0.5404485000000000   0.7500864400000000  0.9620549200000000  0.9595515000000000   0.9927685000000001  0.4722501400000000  0.8565209300000001   0.0072315000000000  0.9722501400000000  0.6434790699999999   0.0072315000000000  0.5277498600000000  0.1434790700000000   0.9927685000000001  0.0277498600000000  0.3565209300000000   0.4804800000000000  0.4665612500000000  0.8575215600000000   0.5195200000000000  0.9665612500000000  0.6424784400000000   0.5195200000000000  0.5334387500000000  0.1424784400000000   0.4804800000000000  0.0334387500000000  0.3575215600000000vasp-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     4     2 0.000 0.000 0.000