# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac57ceed-d324-4468-98e9-2bf5ec1663cc/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 Nb2Cd2O7 / Fd-3m (227) / materials id 5472](https://mdr.nims.go.jp/datasets/819cb629-8d78-47e0-89a7-2a9078df91b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>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>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 Nb Cd   1.0    10.4361722900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4361722900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4361722900000000 O Nb Cd  56  16  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.6944115399999999  0.5000000000000000  0.0000000000000000   0.4444115400000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.3055884600000000   0.0000000000000000  0.8055884600000001  0.0000000000000000   0.5000000000000000  0.6944115399999999  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.1944115400000000   0.8055884600000001  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.5555884600000001  0.2500000000000000   0.2500000000000000  0.4444115400000000  0.2500000000000000   0.5555884600000001  0.7500000000000000  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0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.1944115400000000  0.5000000000000000  0.5000000000000000   0.9444115400000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.8055884600000001   0.5000000000000000  0.8055884600000001  0.5000000000000000   0.0000000000000000  0.6944115399999999  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.6944115399999999   0.3055884600000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5555884600000001  0.7500000000000000   0.7500000000000000  0.4444115400000000  0.7500000000000000   0.0555884600000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5555884600000001   0.7500000000000000  0.7500000000000000  0.4444115400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.1944115400000000  0.0000000000000000  0.0000000000000000   0.9444115400000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.3055884600000000   0.5000000000000000  0.3055884600000000  0.0000000000000000   0.0000000000000000  0.1944115400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1944115400000000   0.3055884600000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0555884600000000  0.2500000000000000   0.7500000000000000  0.9444115400000000  0.2500000000000000   0.0555884600000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.0555884600000000   0.7500000000000000  0.2500000000000000  0.9444115400000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.1250000000000000  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0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000vasp-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     2     2     2 0.000 0.000 0.000