# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0b0e610-77d7-4d73-ba03-3e8c4620b52d/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 Sm3TaO7 / Cmcm (63) / materials id 755941](https://mdr.nims.go.jp/datasets/f17749e2-f089-4436-afb9-65752777a266)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Sm Ta O   1.0    10.7473953400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3618193800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5597398599999996 Sm Ta O  12   4  28Direct   0.7733870500000000  0.2948588700000000  0.2500000000000000   0.7733870500000000  0.7051411300000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2266129500000000  0.7051411300000000  0.7500000000000000   0.2266129500000000  0.2948588700000000  0.2500000000000000   0.2733870500000000  0.7948588700000000  0.2500000000000000   0.2733870500000000  0.2051411300000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7266129500000000  0.2051411300000000  0.7500000000000000   0.7266129500000000  0.7948588700000000  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   0.6310170500000001  0.5230802000000000  0.2500000000000000   0.6310170500000001  0.4769198000000000  0.7500000000000000   0.8720837800000000  0.6905313300000000  0.0363498100000000   0.8720837800000000  0.6905313300000000  0.4636501900000000   0.8720837800000000  0.3094686700000000  0.9636501900000000   0.8720837800000000  0.3094686700000000  0.5363498099999999   0.0000000000000000  0.5758306900000000  0.7500000000000000   0.0000000000000000  0.4241693100000000  0.2500000000000000   0.1279162200000000  0.6905313300000000  0.0363498100000000   0.1279162200000000  0.3094686700000000  0.5363498099999999   0.1279162200000000  0.3094686700000000  0.9636501900000000   0.1279162200000000  0.6905313300000000  0.4636501900000000   0.3689829500000000  0.4769198000000000  0.7500000000000000   0.3689829500000000  0.5230802000000000  0.2500000000000000   0.1310170500000000  0.0230802000000000  0.2500000000000000   0.1310170500000000  0.9769198000000000  0.7500000000000000   0.3720837800000000  0.1905313300000000  0.0363498100000000   0.3720837800000000  0.1905313300000000  0.4636501900000000   0.3720837800000000  0.8094686700000000  0.9636501900000000   0.3720837800000000  0.8094686700000000  0.5363498099999999   0.5000000000000000  0.0758306900000000  0.7500000000000000   0.5000000000000000  0.9241693100000000  0.2500000000000000   0.6279162200000000  0.1905313300000000  0.0363498100000000   0.6279162200000000  0.8094686700000000  0.5363498099999999   0.6279162200000000  0.8094686700000000  0.9636501900000000   0.6279162200000000  0.1905313300000000  0.4636501900000000   0.8689829500000000  0.9769198000000000  0.7500000000000000   0.8689829500000000  0.0230802000000000  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