# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c51a935-d795-4137-a2d6-272052c9119d/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 MgNb2O6 / Pbcn (60) / materials id 17953](https://mdr.nims.go.jp/datasets/aed97bc9-d69f-43ff-8355-94398dd0dedc)

## 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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 = 525.107700     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 Mg Nb   1.0    14.2997533299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7372839300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0437720900000000 O Mg Nb  24   4   8Direct   0.2441765600000000  0.3769279800000000  0.4215808000000000   0.2558234400000000  0.1230720200000000  0.9215808000000000   0.7558234400000000  0.3769279800000000  0.0784192000000000   0.7441765600000000  0.1230720200000000  0.5784192000000000   0.7558234400000000  0.6230720199999999  0.5784192000000000   0.7441765600000000  0.8769279800000001  0.0784192000000000   0.2441765600000000  0.6230720199999999  0.9215808000000000   0.2558234400000000  0.8769279800000001  0.4215808000000000   0.4212136300000000  0.3864033400000000  0.0897157900000000   0.0787863700000000  0.1135966600000000  0.5897157900000001   0.5787863700000000  0.3864033400000000  0.4102842100000000   0.9212136300000000  0.1135966600000000  0.9102842100000000   0.0956080900000000  0.6053585100000001  0.5750692399999999   0.4043919100000000  0.8946414900000000  0.0750692400000000   0.9043919100000000  0.6053585100000001  0.9249307600000000   0.5956080900000000  0.8946414900000000  0.4249307600000000   0.9043919100000000  0.3946414900000000  0.4249307600000000   0.5956080900000000  0.1053585100000000  0.9249307600000000   0.0956080900000000  0.3946414900000000  0.0750692400000000   0.4043919100000000  0.1053585100000000  0.5750692399999999   0.0787863700000000  0.8864033400000000  0.0897157900000000   0.4212136300000000  0.6135966600000000  0.5897157900000001   0.9212136300000000  0.8864033400000000  0.4102842100000000   0.5787863700000000  0.6135966600000000  0.9102842100000000   0.0000000000000000  0.8344728600000000  0.7500000000000000   0.5000000000000000  0.6655271400000000  0.2500000000000000   0.0000000000000000  0.1655271400000000  0.2500000000000000   0.5000000000000000  0.3344728600000000  0.7500000000000000   0.6597889900000000  0.8159870200000000  0.7508982300000000   0.8402110100000000  0.6840129800000000  0.2508982300000000   0.3402110100000000  0.8159870200000000  0.7491017700000000   0.1597889900000000  0.6840129800000000  0.2491017700000000   0.8402110100000000  0.3159870200000000  0.7508982300000000   0.6597889900000000  0.1840129800000000  0.2508982300000000   0.1597889900000000  0.3159870200000000  0.7491017700000000   0.3402110100000000  0.1840129800000000  0.2491017700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     1     3     4 0.000 0.000 0.000