# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2329cc96-caad-4b4c-8a44-54cfbb1c8e4d/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 Nd2Ti2O7 / Fd-3m (227) / materials id 555785](https://mdr.nims.go.jp/datasets/2c38d9e2-85db-4e6e-a553-8974aba6d489)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  56</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 Nd Ti O   1.0    10.2742752100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2742752100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2742752100000008 Nd Ti O  16  16  56Direct   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.6250000000000000  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0.9505623000000000  0.2500000000000000   0.5000000000000000  0.2005623000000000  0.5000000000000000   0.2005623000000000  0.0000000000000000  0.0000000000000000   0.7994377000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2994377000000000   0.7500000000000000  0.7500000000000000  0.4505623000000000   0.4505623000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7005623000000001   0.0494377000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.2994377000000000  0.0000000000000000   0.7500000000000000  0.0494377000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.0494377000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.4505623000000000  0.7500000000000000   0.5000000000000000  0.7005623000000001  0.0000000000000000   0.7005623000000001  0.5000000000000000  0.0000000000000000   0.2994377000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2994377000000000   0.2500000000000000  0.2500000000000000  0.4505623000000000   0.9505623000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7005623000000001   0.5494376999999999  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.7994377000000000  0.0000000000000000   0.2500000000000000  0.5494376999999999  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.0494377000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.9505623000000000  0.7500000000000000   0.0000000000000000  0.2005623000000000  0.0000000000000000   0.7005623000000001  0.0000000000000000  0.5000000000000000   0.2994377000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7994377000000000   0.2500000000000000  0.7500000000000000  0.9505623000000000   0.9505623000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2005623000000000   0.5494376999999999  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.2994377000000000  0.5000000000000000   0.2500000000000000  0.0494377000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.5494376999999999   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.4505623000000000  0.2500000000000000   0.0000000000000000  0.7005623000000001  0.5000000000000000vasp-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