# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d7eb59f-fc6b-4835-92eb-a95733d4c6ce/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 CaNb2O6 / Pbcn (60) / materials id 17101](https://mdr.nims.go.jp/datasets/bb29b83a-b96e-48de-bd0c-af370fac6e59)

## 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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Ca Nb   1.0    15.0355684800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7881510000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2193423699999997 O Ca Nb  24   4   8Direct   0.2425300000000000  0.3633024500000000  0.3769826100000000   0.2574700000000000  0.1366975500000000  0.8769826100000000   0.7574700000000000  0.3633024500000000  0.1230173900000000   0.7425300000000000  0.1366975500000000  0.6230173900000000   0.7574700000000000  0.6366975500000001  0.6230173900000000   0.7425300000000000  0.8633024499999999  0.1230173900000000   0.2425300000000000  0.6366975500000001  0.8769826100000000   0.2574700000000000  0.8633024499999999  0.3769826100000000   0.4012113900000000  0.0711110400000000  0.4952056400000000   0.0987886100000000  0.4288889600000000  0.9952056400000000   0.5987886099999999  0.0711110400000000  0.0047943600000000   0.9012113900000001  0.4288889600000000  0.5047943600000000   0.0871649100000000  0.9044510800000000  0.0928592500000000   0.4128350900000000  0.5955489199999999  0.5928592500000001   0.9128350900000000  0.9044510800000000  0.4071407500000000   0.5871649100000000  0.5955489199999999  0.9071407499999999   0.9128350900000000  0.0955489200000000  0.9071407499999999   0.5871649100000000  0.4044510800000000  0.4071407500000000   0.0871649100000000  0.0955489200000000  0.5928592500000001   0.4128350900000000  0.4044510800000000  0.0928592500000000   0.0987886100000000  0.5711110400000000  0.4952056400000000   0.4012113900000000  0.9288889600000000  0.9952056400000000   0.9012113900000001  0.5711110400000000  0.0047943600000000   0.5987886099999999  0.9288889600000000  0.5047943600000000   0.0000000000000000  0.7794116200000000  0.7500000000000000   0.5000000000000000  0.7205883799999999  0.2500000000000000   0.0000000000000000  0.2205883800000000  0.2500000000000000   0.5000000000000000  0.2794116200000000  0.7500000000000000   0.6648358000000000  0.8131992200000000  0.7985125900000000   0.8351642000000000  0.6868007800000000  0.2985125900000000   0.3351642000000000  0.8131992200000000  0.7014874099999999   0.1648358000000000  0.6868007800000000  0.2014874100000000   0.8351642000000000  0.3131992200000000  0.7985125900000000   0.6648358000000000  0.1868007800000000  0.2985125900000000   0.1648358000000000  0.3131992200000000  0.7014874099999999   0.3351642000000000  0.1868007800000000  0.2014874100000000vasp-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     1     3     4 0.000 0.000 0.000