# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06962a1f-b862-45d5-b8f6-a05158158277/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 / Pnma (62) / materials id 779096](https://mdr.nims.go.jp/datasets/13324359-24e6-4c08-998f-954a8261e7b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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     7.2552629900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3283786200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3825960200000003 Tm Ta O  12   4  28Direct   0.9826681200000000  0.2500000000000000  0.2037135600000000   0.7485870500000000  0.5222632800000000  0.0350047900000000   0.7485870500000000  0.9777367200000000  0.0350047900000000   0.7514129500000000  0.0222632800000000  0.5350047900000000   0.7514129500000000  0.4777367200000000  0.5350047900000000   0.5173318800000000  0.7500000000000000  0.7037135600000000   0.4826681200000000  0.2500000000000000  0.2962864400000000   0.2485870500000000  0.5222632800000000  0.4649952100000000   0.2485870500000000  0.9777367200000000  0.4649952100000000   0.2514129500000000  0.0222632800000000  0.9649952100000000   0.2514129500000000  0.4777367200000000  0.9649952100000000   0.0173318800000000  0.7500000000000000  0.7962864400000000   0.0032288100000000  0.7500000000000000  0.2488312100000000   0.4967711900000000  0.2500000000000000  0.7488312100000001   0.5032288100000000  0.7500000000000000  0.2511687900000000   0.9967711900000000  0.2500000000000000  0.7511687900000000   0.9591367600000000  0.1237539400000000  0.9576390900000000   0.9591367600000000  0.3762460600000000  0.9576390900000000   0.9550358799999999  0.6070552400000000  0.4083818600000000   0.9550358799999999  0.8929447600000000  0.4083818600000000   0.7513068400000000  0.2500000000000000  0.6514356299999999   0.7399481800000001  0.1162978200000000  0.2688945800000000   0.7399481800000001  0.3837021800000000  0.2688945800000000   0.7600518199999999  0.6162978200000000  0.7688945800000000   0.7600518199999999  0.8837021800000000  0.7688945800000000   0.7486931600000000  0.7500000000000000  0.1514356300000000   0.5449641200000002  0.1070552400000000  0.9083818600000000   0.5449641200000002  0.3929447600000000  0.9083818600000000   0.5408632400000000  0.6237539400000001  0.4576390900000000   0.5408632400000000  0.8762460599999999  0.4576390900000000   0.4591367600000000  0.1237539400000000  0.5423609100000000   0.4591367600000000  0.3762460600000000  0.5423609100000000   0.4550358800000000  0.6070552400000000  0.0916181400000000   0.4550358800000000  0.8929447600000000  0.0916181400000000   0.2513068400000000  0.2500000000000000  0.8485643700000001   0.2399481800000000  0.1162978200000000  0.2311054200000000   0.2399481800000000  0.3837021800000000  0.2311054200000000   0.2600518200000000  0.6162978200000000  0.7311054200000000   0.2600518200000000  0.8837021800000000  0.7311054200000000   0.2486931600000000  0.7500000000000000  0.3485643700000000   0.0449641200000000  0.1070552400000000  0.5916181400000000   0.0449641200000000  0.3929447600000000  0.5916181400000000   0.0408632400000000  0.6237539400000001  0.0423609100000000   0.0408632400000000  0.8762460599999999  0.0423609100000000vasp-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