# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78485122-fafe-493e-8666-8bfb2c7f807f/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 Nb2CdO6 / Pbcn (60) / materials id 781861](https://mdr.nims.go.jp/datasets/0c5a9470-edca-4f5d-b92c-f313dfba25c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  96</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 = 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 Nb Cd O   1.0    14.8995921300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9090644200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1452851199999996 Nb Cd O   8   4  24Direct   0.1651279900000000  0.6814157500000000  0.2375996900000000   0.1651279900000000  0.3185842500000000  0.7375996899999999   0.3348720100000000  0.8185842500000000  0.7375996899999999   0.3348720100000000  0.1814157500000000  0.2375996900000000   0.6651279900000000  0.8185842500000000  0.7624003100000000   0.6651279900000000  0.1814157500000000  0.2624003100000000   0.8348720100000000  0.6814157500000000  0.2624003100000000   0.8348720100000000  0.3185842500000000  0.7624003100000000   0.0000000000000000  0.8090281100000000  0.7500000000000000   0.0000000000000000  0.1909718900000000  0.2500000000000000   0.5000000000000000  0.6909718899999999  0.2500000000000000   0.5000000000000000  0.3090281100000000  0.7500000000000000   0.0853279800000000  0.8836186000000000  0.1047825300000000   0.0853279800000000  0.1163814000000000  0.6047825300000000   0.1031570600000000  0.5913940300000000  0.5531281600000000   0.1031570600000000  0.4086059700000000  0.0531281600000000   0.2443235200000000  0.6295876800000000  0.9109826100000000   0.2443235200000000  0.3704123200000000  0.4109826100000000   0.2556764800000000  0.8704123200000000  0.4109826100000000   0.2556764800000000  0.1295876800000000  0.9109826100000000   0.3968429400000000  0.9086059700000000  0.0531281600000000   0.3968429400000000  0.0913940300000000  0.5531281600000000   0.4146720200000000  0.6163814000000001  0.6047825300000000   0.4146720200000000  0.3836186000000000  0.1047825300000000   0.5853279800000000  0.6163814000000001  0.8952174700000000   0.5853279800000000  0.3836186000000000  0.3952174700000000   0.6031570600000000  0.9086059700000000  0.4468718400000000   0.6031570600000000  0.0913940300000000  0.9468718400000000   0.7443235200000000  0.8704123200000000  0.0890173900000000   0.7443235200000000  0.1295876800000000  0.5890173900000000   0.7556764800000000  0.6295876800000000  0.5890173900000000   0.7556764800000000  0.3704123200000000  0.0890173900000000   0.8968429400000000  0.5913940300000000  0.9468718400000000   0.8968429400000000  0.4086059700000000  0.4468718400000000   0.9146720200000000  0.8836186000000000  0.3952174700000000   0.9146720200000000  0.1163814000000000  0.8952174700000000vasp-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