# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd1c6f76-8f60-4c8e-9170-f81ac000944a/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 / C222_1 (20) / materials id 752686](https://mdr.nims.go.jp/datasets/78fd8391-2953-47fc-9abf-45f33461521e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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     7.6197645700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6541672599999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5377468500000004 Sm Ta O  12   4  28Direct   0.2320658200000000  0.7692210700000000  0.2594936800000000   0.7679341800000000  0.7692210700000000  0.2405063200000000   0.4669684300000000  0.0000000000000000  0.0000000000000000   0.5330315700000000  0.0000000000000000  0.5000000000000000   0.7679341800000000  0.2307789300000000  0.7594936800000001   0.2320658200000000  0.2307789300000000  0.7405063199999999   0.7320658200000000  0.2692210700000000  0.2594936800000000   0.2679341800000000  0.2692210700000000  0.2405063200000000   0.9669684300000000  0.5000000000000000  0.0000000000000000   0.0330315700000000  0.5000000000000000  0.5000000000000000   0.2679341800000000  0.7307789300000000  0.7594936800000001   0.7320658200000000  0.7307789300000000  0.7405063199999999   0.0010324400000000  0.0000000000000000  0.5000000000000000   0.9989675600000000  0.0000000000000000  0.0000000000000000   0.5010324400000000  0.5000000000000000  0.5000000000000000   0.4989675600000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5638574800000000  0.7500000000000000   0.5000000000000000  0.8627884400000000  0.7500000000000000   0.1769424700000000  0.8727374700000000  0.5424928800000000   0.8230575300000000  0.8727374700000000  0.9575071200000000   0.5000000000000000  0.8706878500000000  0.2500000000000000   0.7970392300000000  0.8783422600000000  0.5226814700000000   0.2029607700000000  0.8783422600000000  0.9773185300000000   0.2029607700000000  0.1216577400000000  0.0226814700000000   0.7970392300000000  0.1216577400000000  0.4773185300000000   0.5000000000000000  0.1293121500000000  0.7500000000000000   0.8230575300000000  0.1272625300000000  0.0424928800000000   0.1769424700000000  0.1272625300000000  0.4575071200000000   0.5000000000000000  0.1372115600000000  0.2500000000000000   0.5000000000000000  0.4361425200000000  0.2500000000000000   0.0000000000000000  0.0638574800000000  0.7500000000000000   0.0000000000000000  0.3627884400000000  0.7500000000000000   0.6769424700000000  0.3727374700000000  0.5424928800000000   0.3230575300000000  0.3727374700000000  0.9575071200000000   0.0000000000000000  0.3706878500000000  0.2500000000000000   0.2970392300000000  0.3783422600000000  0.5226814700000000   0.7029607700000000  0.3783422600000000  0.9773185300000000   0.7029607700000000  0.6216577400000001  0.0226814700000000   0.2970392300000000  0.6216577400000001  0.4773185300000000   0.0000000000000000  0.6293121500000001  0.7500000000000000   0.3230575300000000  0.6272625300000000  0.0424928800000000   0.6769424700000000  0.6272625300000000  0.4575071200000000   0.0000000000000000  0.6372115600000000  0.2500000000000000   0.0000000000000000  0.9361425200000000  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