# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e31b1aa7-fff2-46d8-b52d-19504fd653d3/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 Sr2Ta2O7 / Cmc2_1 (36) / materials id 13664](https://mdr.nims.go.jp/datasets/dbf845f7-cfc5-4bb1-b52d-bdbfe89c81c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 O Sr Ta   1.0     3.9524821000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   27.2937112500000012    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6864392199999996 O Sr Ta  28   8   8Direct   0.5000000000000000  0.2925730000000000  0.5068630599999999   0.0000000000000000  0.2074270000000000  0.0068630600000000   0.5000000000000000  0.3993587500000000  0.4917903800000000   0.0000000000000000  0.1006412500000000  0.9917903800000000   0.0000000000000000  0.3509292500000000  0.7398483300000001   0.5000000000000000  0.1490707500000000  0.2398483300000000   0.0000000000000000  0.4532747400000000  0.2386803000000000   0.5000000000000000  0.0467252600000000  0.7386803000000000   0.5000000000000000  0.4984586300000000  0.4963788800000000   0.0000000000000000  0.0015413700000000  0.9963788800000000   0.0000000000000000  0.0977504200000000  0.4737063500000000   0.5000000000000000  0.4022495800000000  0.9737063500000001   0.0000000000000000  0.2055179000000000  0.4859599000000000   0.5000000000000000  0.2944821000000000  0.9859599000000000   0.0000000000000000  0.7925730000000000  0.5068630599999999   0.5000000000000000  0.7074270000000000  0.0068630600000000   0.0000000000000000  0.8993587500000000  0.4917903800000000   0.5000000000000000  0.6006412500000000  0.9917903800000000   0.5000000000000000  0.8509292500000000  0.7398483300000001   0.0000000000000000  0.6490707499999999  0.2398483300000000   0.5000000000000000  0.9532747400000000  0.2386803000000000   0.0000000000000000  0.5467252600000000  0.7386803000000000   0.0000000000000000  0.9984586300000000  0.4963788800000000   0.5000000000000000  0.5015413700000000  0.9963788800000000   0.5000000000000000  0.5977504200000000  0.4737063500000000   0.0000000000000000  0.9022495800000000  0.9737063500000001   0.5000000000000000  0.7055179000000000  0.4859599000000000   0.0000000000000000  0.7944821000000000  0.9859599000000000   0.5000000000000000  0.0536477600000000  0.2375657700000000   0.0000000000000000  0.4463522400000000  0.7375657700000000   0.5000000000000000  0.2146210400000000  0.7471283799999999   0.0000000000000000  0.2853789600000000  0.2471283800000000   0.0000000000000000  0.5536477600000000  0.2375657700000000   0.5000000000000000  0.9463522400000000  0.7375657700000000   0.0000000000000000  0.7146210399999999  0.7471283799999999   0.5000000000000000  0.7853789600000000  0.2471283800000000   0.0000000000000000  0.0546787900000000  0.7397807199999999   0.5000000000000000  0.4453212100000000  0.2397807200000000   0.0000000000000000  0.1594114700000000  0.2424978800000000   0.5000000000000000  0.3405885300000000  0.7424978799999999   0.5000000000000000  0.5546787900000000  0.7397807199999999   0.0000000000000000  0.9453212100000000  0.2397807200000000   0.5000000000000000  0.6594114700000000  0.2424978800000000   0.0000000000000000  0.8405885300000000  0.7424978799999999vasp-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     5     1     3 0.000 0.000 0.000