# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5aca43a-9087-48b9-a9a4-865cb6164d6c/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 / C222_1 (20) / materials id 769931](https://mdr.nims.go.jp/datasets/2ea25d61-fe0c-420d-9606-b1a73601c196)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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     7.3961925300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3027389800000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2957155299999998 Tm Ta O  12   4  28Direct   0.7315968700000000  0.2681178600000000  0.2599730500000000   0.2684031300000000  0.2681178600000000  0.2400269500000000   0.4640351000000000  0.0000000000000000  0.0000000000000000   0.5359649000000000  0.0000000000000000  0.5000000000000000   0.2684031300000000  0.7318821400000000  0.7599730500000000   0.7315968700000000  0.7318821400000000  0.7400269500000001   0.2315968700000000  0.7681178600000000  0.2599730500000000   0.7684031300000000  0.7681178600000000  0.2400269500000000   0.9640351000000000  0.5000000000000000  0.0000000000000000   0.0359649000000000  0.5000000000000000  0.5000000000000000   0.7684031300000000  0.2318821400000000  0.7599730500000000   0.2315968700000000  0.2318821400000000  0.7400269500000001   0.0013893100000000  0.0000000000000000  0.5000000000000000   0.9986106900000000  0.0000000000000000  0.0000000000000000   0.5013893100000000  0.5000000000000000  0.5000000000000000   0.4986106900000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5743904000000000  0.7500000000000000   0.5000000000000000  0.8606368100000000  0.7500000000000000   0.1811673800000000  0.8698727600000000  0.5475997699999999   0.8188326200000000  0.8698727600000000  0.9524002300000000   0.5000000000000000  0.8707933999999999  0.2500000000000000   0.7906986300000001  0.8762025600000000  0.5240348600000000   0.2093013700000000  0.8762025600000000  0.9759651400000000   0.2093013700000000  0.1237974400000000  0.0240348600000000   0.7906986300000001  0.1237974400000000  0.4759651400000000   0.5000000000000000  0.1292066000000000  0.7500000000000000   0.8188326200000000  0.1301272400000000  0.0475997700000000   0.1811673800000000  0.1301272400000000  0.4524002300000000   0.5000000000000000  0.1393631900000000  0.2500000000000000   0.5000000000000000  0.4256096000000000  0.2500000000000000   0.0000000000000000  0.0743904000000000  0.7500000000000000   0.0000000000000000  0.3606368100000000  0.7500000000000000   0.6811673800000000  0.3698727600000000  0.5475997699999999   0.3188326200000000  0.3698727600000000  0.9524002300000000   0.0000000000000000  0.3707934000000000  0.2500000000000000   0.2906986300000000  0.3762025600000000  0.5240348600000000   0.7093013699999999  0.3762025600000000  0.9759651400000000   0.7093013699999999  0.6237974399999999  0.0240348600000000   0.2906986300000000  0.6237974399999999  0.4759651400000000   0.0000000000000000  0.6292066000000001  0.7500000000000000   0.3188326200000000  0.6301272400000000  0.0475997700000000   0.6811673800000000  0.6301272400000000  0.4524002300000000   0.0000000000000000  0.6393631900000001  0.2500000000000000   0.0000000000000000  0.9256096000000000  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     3     2     3 0.000 0.000 0.000