# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb7f560b-5442-4b57-83d4-65922cc43e91/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 Tm3Sb5O12 / I-43m (217) / materials id 768450](https://mdr.nims.go.jp/datasets/69dc3405-d8f7-4380-bbfa-1c6cce71ff49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  20</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</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 Tm Sb O   1.0    10.6075974300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6075974300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6075974300000002 Tm Sb O  12  20  48Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  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0.7609793600000000  0.7609793600000000  0.2390206400000000   0.7390206400000000  0.7390206400000000  0.7390206400000000   0.7798806700000001  0.5000000000000000  0.5000000000000000   0.2201193300000000  0.5000000000000000  0.5000000000000000   0.8611108199999999  0.3427036600000000  0.1388891800000000   0.8611108199999999  0.1388891800000000  0.3427036600000000   0.8971570900000000  0.1028429100000000  0.6032844600000000   0.8971570900000000  0.6032844600000000  0.1028429100000000   0.8967155400000000  0.3971570900000000  0.3971570900000000   0.1028429100000000  0.1028429100000000  0.3967155400000000   0.1028429100000000  0.3967155400000000  0.1028429100000000   0.1028429100000000  0.8971570900000000  0.6032844600000000   0.1028429100000000  0.6032844600000000  0.8971570900000000   0.1572963400000000  0.3611108200000000  0.3611108200000000   0.1388891800000000  0.6572963400000000  0.1388891800000000   0.1388891800000000  0.1388891800000000  0.6572963400000000   0.1388891800000000  0.8611108199999999  0.3427036600000000   0.1388891800000000  0.3427036600000000  0.8611108199999999   0.3611108200000000  0.1572963400000000  0.3611108200000000   0.3611108200000000  0.3611108200000000  0.1572963400000000   0.3427036600000000  0.8611108199999999  0.1388891800000000   0.3427036600000000  0.1388891800000000  0.8611108199999999   0.3971570900000000  0.8967155400000000  0.3971570900000000   0.3971570900000000  0.3971570900000000  0.8967155400000000   0.3967155400000000  0.1028429100000000  0.1028429100000000   0.6032844600000000  0.8971570900000000  0.1028429100000000   0.6032844600000000  0.1028429100000000  0.8971570900000000   0.6572963400000000  0.1388891800000000  0.1388891800000000   0.3611108200000000  0.8427036600000000  0.6388891800000001   0.3611108200000000  0.6388891800000001  0.8427036600000000   0.3971570900000000  0.6028429100000000  0.1032844600000000   0.3971570900000000  0.1032844600000000  0.6028429100000000   0.3967155400000000  0.8971570900000000  0.8971570900000000   0.6028429100000000  0.6028429100000000  0.8967155400000000   0.6028429100000000  0.8967155400000000  0.6028429100000000   0.6028429100000000  0.3971570900000000  0.1032844600000000   0.6028429100000000  0.1032844600000000  0.3971570900000000   0.6572963400000000  0.8611108199999999  0.8611108199999999   0.6388891800000001  0.1572963400000000  0.6388891800000001   0.6388891800000001  0.6388891800000001  0.1572963400000000   0.6388891800000001  0.3611108200000000  0.8427036600000000   0.6388891800000001  0.8427036600000000  0.3611108200000000   0.8611108199999999  0.6572963400000000  0.8611108199999999   0.8611108199999999  0.8611108199999999  0.6572963400000000   0.8427036600000000  0.3611108200000000  0.6388891800000001   0.8427036600000000  0.6388891800000001  0.3611108200000000   0.8971570900000000  0.3967155400000000  0.8971570900000000   0.8971570900000000  0.8971570900000000  0.3967155400000000   0.8967155400000000  0.6028429100000000  0.6028429100000000   0.1032844600000000  0.3971570900000000  0.6028429100000000   0.1032844600000000  0.6028429100000000  0.3971570900000000   0.1572963400000000  0.6388891800000001  0.6388891800000001vasp-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