# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b063217-d77d-43cf-bfdd-085fafe67e21/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 Tl2Pt2O7 / Fd-3m (227) / materials id 13801](https://mdr.nims.go.jp/datasets/e2f72bd5-bc51-4247-a3de-3c6fac011bcd)

## 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>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 Pt Tl   1.0    10.1796891299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1796891299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1796891299999999 O Pt Tl  56  16  16Direct   0.0000000000000000  0.5000000000000000  0.7095247499999999   0.2500000000000000  0.2500000000000000  0.4595247500000000   0.7904752500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2904752500000000  0.5000000000000000   0.5000000000000000  0.7095247499999999  0.0000000000000000   0.7095247499999999  0.5000000000000000  0.0000000000000000   0.9595247500000000  0.2500000000000000  0.7500000000000000   0.0404752500000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7904752500000000   0.2500000000000000  0.0404752500000000  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0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7904752500000000  0.5000000000000000   0.0000000000000000  0.2095247500000000  0.0000000000000000   0.2095247500000000  0.0000000000000000  0.0000000000000000   0.4595247500000000  0.7500000000000000  0.7500000000000000   0.5404752500000001  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7904752500000000   0.7500000000000000  0.5404752500000001  0.2500000000000000   0.2500000000000000  0.9595247500000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5404752500000001   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  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0.6250000000000000  0.1250000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   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