# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71fd85a3-b3b0-4945-a02f-82c0e0f2fd91/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 Dy2Ti2O7 / P2_1 (4) / materials id 752425](https://mdr.nims.go.jp/datasets/1792c610-b3b0-4941-9401-ac2e9d645dbd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_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 Dy Ti O   1.0     7.4463042100000001    0.0000000000000000   -0.0024228700000000     0.0000000000000000    5.2814180700000000    0.0000000000000000    -1.8912412500000000    0.0000000000000000   12.8766551499999995 Dy Ti O   8   8  28Direct   0.2342053100000000  0.2287642100000000  0.4241834500000000   0.1416703700000000  0.6393317400000000  0.0629281700000000   0.2851796300000000  0.7538074000000000  0.6329252599999999   0.3540505100000000  0.2188775200000000  0.8853990700000000   0.6459494900000000  0.7188775199999999  0.1146009300000000   0.7148203700000000  0.2538074000000000  0.3670747400000000   0.8583296300000001  0.1393317400000000  0.9370718300000001   0.7657946900000000  0.7287642100000000  0.5758165500000000   0.0707749500000000  0.7160551700000000  0.8206309200000000   0.0302447800000000  0.2325562300000000  0.6217744900000000   0.4109825800000000  0.2056532800000000  0.1721511400000000   0.4694279900000000  0.7333377400000001  0.3740691000000000   0.5305720100000000  0.2333377400000000  0.6259309000000000   0.5890174200000000  0.7056532799999999  0.8278488600000000   0.9697552200000000  0.7325562299999999  0.3782255100000000   0.9292250500000000  0.2160551700000000  0.1793690800000000   0.0098335400000000  0.5675539700000001  0.6785343800000000   0.0742168000000000  0.4352023400000000  0.9078408099999999   0.1726457100000000  0.3271761000000000  0.1859208600000000   0.2213163900000000  0.6511152099999999  0.3839547300000000   0.1393656900000000  0.9334059299999999  0.9318580700000000   0.0586412600000000  0.9591459300000000  0.5241348699999999   0.1299886500000000  0.0451711600000000  0.7332279600000000   0.3658698000000000  0.9016900500000000  0.1168164400000000   0.4230321500000000  0.0695081700000000  0.3224982300000000   0.3265371700000000  0.6198610900000000  0.8048177200000000   0.2726866000000000  0.3461079700000000  0.5910715600000001   0.4126857900000000  0.4113055400000000  0.0522943500000000   0.5454332399999999  0.4618959000000000  0.4740765600000000   0.5146072400000000  0.5441343599999999  0.2637722500000000   0.4853927600000000  0.0441343600000000  0.7362277500000001   0.4545667600000000  0.9618959000000000  0.5259234400000000   0.5873142099999999  0.9113055400000000  0.9477056500000000   0.7273134000000000  0.8461079700000000  0.4089284400000000   0.6734628300000001  0.1198610900000000  0.1951822800000000   0.5769678499999999  0.5695081700000000  0.6775017700000000   0.6341302000000000  0.4016900500000000  0.8831835600000000   0.8700113500000000  0.5451711600000000  0.2667720400000000   0.9413587400000000  0.4591459300000000  0.4758651300000000   0.8606343100000000  0.4334059300000000  0.0681419300000000   0.7786836100000000  0.1511152100000000  0.6160452700000000   0.8273542899999999  0.8271761000000000  0.8140791400000000   0.9257832000000000  0.9352023400000000  0.0921591900000000   0.9901664600000000  0.0675539700000000  0.3214656200000000vasp-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     4     2 0.000 0.000 0.000