# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d631e212-4df5-45a6-b65a-385f85914db1/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 Tm3TaO7 / Cmcm (63) / materials id 779012](https://mdr.nims.go.jp/datasets/e6dfffd0-70b1-4dfc-b1c6-bf44d2a97d9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_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 Tm Ta O   1.0    10.3485361499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1698276900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3455867499999998 Tm Ta O  12   4  28Direct   0.7710778899999999  0.2877456100000000  0.2500000000000000   0.7710778899999999  0.7122543900000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2289221100000000  0.7122543900000000  0.7500000000000000   0.2289221100000000  0.2877456100000000  0.2500000000000000   0.2710778900000000  0.7877456100000000  0.2500000000000000   0.2710778900000000  0.2122543900000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7289221100000001  0.2122543900000000  0.7500000000000000   0.7289221100000001  0.7877456100000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6324903900000001  0.5216701900000000  0.2500000000000000   0.6324903900000001  0.4783298100000000  0.7500000000000000   0.8690609100000000  0.6958880800000000  0.0381513600000000   0.8690609100000000  0.6958880800000000  0.4618486400000000   0.8690609100000000  0.3041119200000000  0.9618486400000000   0.8690609100000000  0.3041119200000000  0.5381513600000001   0.0000000000000000  0.5891898400000000  0.7500000000000000   0.0000000000000000  0.4108101600000000  0.2500000000000000   0.1309390900000000  0.6958880800000000  0.0381513600000000   0.1309390900000000  0.3041119200000000  0.5381513600000001   0.1309390900000000  0.3041119200000000  0.9618486400000000   0.1309390900000000  0.6958880800000000  0.4618486400000000   0.3675096100000000  0.4783298100000000  0.7500000000000000   0.3675096100000000  0.5216701900000000  0.2500000000000000   0.1324903900000000  0.0216701900000000  0.2500000000000000   0.1324903900000000  0.9783298100000000  0.7500000000000000   0.3690609100000000  0.1958880800000000  0.0381513600000000   0.3690609100000000  0.1958880800000000  0.4618486400000000   0.3690609100000000  0.8041119200000000  0.9618486400000000   0.3690609100000000  0.8041119200000000  0.5381513600000001   0.5000000000000000  0.0891898400000000  0.7500000000000000   0.5000000000000000  0.9108101600000000  0.2500000000000000   0.6309390900000000  0.1958880800000000  0.0381513600000000   0.6309390900000000  0.8041119200000000  0.5381513600000001   0.6309390900000000  0.8041119200000000  0.9618486400000000   0.6309390900000000  0.1958880800000000  0.4618486400000000   0.8675096099999999  0.9783298100000000  0.7500000000000000   0.8675096099999999  0.0216701900000000  0.2500000000000000vasp-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     3     3 0.000 0.000 0.000