# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f3e2383-dec7-4a00-afca-f44c272bfcce/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 Sm2Hf2O7 / Fd-3m (227) / materials id 35249](https://mdr.nims.go.jp/datasets/4896bfc8-cbf8-4fb7-bd8b-654daa7e3803)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <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>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Hf O Sm   1.0    10.5097478399999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5097478399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5097478399999993 Hf O Sm  16  56  16Direct   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.3750000000000000  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0.2500000000000000  0.9605297300000000   0.5394702700000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.0394702700000000  0.7500000000000000   0.7500000000000000  0.4605297300000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.9605297300000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5394702700000000   0.7105297300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2894702700000000   0.0000000000000000  0.2894702700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2105297300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2105297300000000   0.2894702700000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.4605297300000000   0.5394702700000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.5394702700000000  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0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000vasp-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