# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/720acfe7-62b3-4a30-9ebc-bb9148be1f38/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 Sr2Nb2O7 / Cmc2_1 (36) / materials id 3870](https://mdr.nims.go.jp/datasets/abe5a0d8-bb47-4124-bd59-b4c096e52c32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>  16</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     3.9783834300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   26.9295236100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7228463600000001 O Sr Nb  28   8   8Direct   0.0000000000000000  0.5477907400000002  0.9458103900000000   0.5000000000000000  0.9522092599999999  0.4458103900000000   0.5000000000000000  0.5922444499999999  0.6654683400000000   0.0000000000000000  0.9077555500000000  0.1654683400000000   0.5000000000000000  0.7005394000000000  0.7647339300000000   0.0000000000000000  0.7994606000000000  0.2647339300000000   0.0000000000000000  0.7849966300000000  0.7851170700000000   0.5000000000000000  0.7150033700000000  0.2851170700000000   0.5000000000000000  0.5078980900000001  0.2283079800000000   0.0000000000000000  0.9921019100000000  0.7283079800000001   0.5000000000000000  0.6109160900000000  0.1771169100000000   0.0000000000000000  0.8890839100000000  0.6771169100000001   0.0000000000000000  0.6505469200000000  0.4656813600000000   0.5000000000000000  0.8494530800000000  0.9656813600000000   0.5000000000000000  0.0477907400000000  0.9458103900000000   0.0000000000000000  0.4522092600000000  0.4458103900000000   0.0000000000000000  0.0922444500000000  0.6654683400000000   0.5000000000000000  0.4077555500000000  0.1654683400000000   0.0000000000000000  0.2005394000000000  0.7647339300000000   0.5000000000000000  0.2994606000000000  0.2647339300000000   0.5000000000000000  0.2849966300000000  0.7851170700000000   0.0000000000000000  0.2150033700000000  0.2851170700000000   0.0000000000000000  0.0078980900000000  0.2283079800000000   0.5000000000000000  0.4921019100000000  0.7283079800000001   0.0000000000000000  0.1109160900000000  0.1771169100000000   0.5000000000000000  0.3890839100000000  0.6771169100000001   0.5000000000000000  0.1505469200000000  0.4656813600000000   0.0000000000000000  0.3494530800000000  0.9656813600000000   0.0000000000000000  0.7092338899999999  0.0343789400000000   0.5000000000000000  0.7907661100000000  0.5343789400000001   0.0000000000000000  0.5518559700000000  0.4717881800000000   0.5000000000000000  0.9481440300000000  0.9717881800000000   0.5000000000000000  0.2092338900000000  0.0343789400000000   0.0000000000000000  0.2907661100000000  0.5343789400000001   0.5000000000000000  0.0518559700000000  0.4717881800000000   0.0000000000000000  0.4481440300000000  0.9717881800000000   0.5000000000000000  0.6614571300000001  0.4993104500000000   0.0000000000000000  0.8385428699999999  0.9993104500000000   0.0000000000000000  0.9424902900000000  0.4724064600000000   0.5000000000000000  0.5575097099999999  0.9724064600000000   0.0000000000000000  0.1614571300000000  0.4993104500000000   0.5000000000000000  0.3385428700000000  0.9993104500000000   0.5000000000000000  0.4424902900000000  0.4724064600000000   0.0000000000000000  0.0575097100000000  0.9724064600000000vasp-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     5     1     3 0.000 0.000 0.000