# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78add144-98ba-4d5b-8a80-9c8bb9bf410b/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 Dy3TaO7 / C222_1 (20) / materials id 755652](https://mdr.nims.go.jp/datasets/50fcf431-82b9-4ea8-ab6b-38cd3a489b58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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 Dy Ta O   1.0     7.4756829199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4295646200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3868177099999999 Dy Ta O  12   4  28Direct   0.2681479600000000  0.2685476900000000  0.2402352900000000   0.7318520399999999  0.2685476900000000  0.2597647100000000   0.4653884700000000  0.0000000000000000  0.0000000000000000   0.5346115299999998  0.0000000000000000  0.5000000000000000   0.7318520399999999  0.7314523100000000  0.7402352900000000   0.2681479600000000  0.7314523100000000  0.7597647100000000   0.7681479600000000  0.7685476900000000  0.2402352900000000   0.2318520400000000  0.7685476900000000  0.2597647100000000   0.9653884700000001  0.5000000000000000  0.0000000000000000   0.0346115300000000  0.5000000000000000  0.5000000000000000   0.2318520400000000  0.2314523100000000  0.7402352900000000   0.7681479600000000  0.2314523100000000  0.7597647100000000   0.0012300900000000  0.0000000000000000  0.5000000000000000   0.9987699100000000  0.0000000000000000  0.0000000000000000   0.5012300900000000  0.5000000000000000  0.5000000000000000   0.4987699100000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5703439400000000  0.7500000000000000   0.5000000000000000  0.8613059500000000  0.7500000000000000   0.1797349200000000  0.8709306700000000  0.5456052800000000   0.8202650800000000  0.8709306700000000  0.9543947200000000   0.5000000000000000  0.8708582100000000  0.2500000000000000   0.7930075700000000  0.8769881300000000  0.5235935800000000   0.2069924300000000  0.8769881300000000  0.9764064200000000   0.2069924300000000  0.1230118700000000  0.0235935800000000   0.7930075700000000  0.1230118700000000  0.4764064200000000   0.5000000000000000  0.1291417900000000  0.7500000000000000   0.8202650800000000  0.1290693300000000  0.0456052800000000   0.1797349200000000  0.1290693300000000  0.4543947200000000   0.5000000000000000  0.1386940500000000  0.2500000000000000   0.5000000000000000  0.4296560600000000  0.2500000000000000   0.0000000000000000  0.0703439400000000  0.7500000000000000   0.0000000000000000  0.3613059500000000  0.7500000000000000   0.6797349200000000  0.3709306700000000  0.5456052800000000   0.3202650800000000  0.3709306700000000  0.9543947200000000   0.0000000000000000  0.3708582100000000  0.2500000000000000   0.2930075700000000  0.3769881300000000  0.5235935800000000   0.7069924300000000  0.3769881300000000  0.9764064200000000   0.7069924300000000  0.6230118700000000  0.0235935800000000   0.2930075700000000  0.6230118700000000  0.4764064200000000   0.0000000000000000  0.6291417900000000  0.7500000000000000   0.3202650800000000  0.6290693300000000  0.0456052800000000   0.6797349200000000  0.6290693300000000  0.4543947200000000   0.0000000000000000  0.6386940500000000  0.2500000000000000   0.0000000000000000  0.9296560600000000  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