# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79f985db-0b06-4e11-971c-22ad8b90442a/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 Dy(PO3)3 / P2_1/m (11) / materials id 771106](https://mdr.nims.go.jp/datasets/43bb42f9-e985-419c-9351-1e19f0a06dd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 P O   1.0     6.9988297700000004    0.0000000000000000    0.0030813100000000     0.0000000000000000    9.7160426199999996    0.0000000000000000    -0.3488910700000000    0.0000000000000000   11.0416194999999995 Dy P O   4  12  36Direct   0.1872461900000000  0.7500000000000000  0.0182891700000000   0.3266983700000000  0.7500000000000000  0.5364943300000000   0.6733016300000000  0.2500000000000000  0.4635056700000000   0.8127538100000000  0.2500000000000000  0.9817108300000000   0.1736677200000000  0.5346651200000000  0.2836412500000000   0.1736677200000000  0.9653348800000000  0.2836412500000000   0.1856403100000000  0.2500000000000000  0.3726746600000000   0.2341650900000000  0.5109564599999998  0.7672150300000000   0.2341650900000000  0.9890435400000001  0.7672150300000000   0.3234755200000000  0.2500000000000000  0.8951093600000000   0.6765244800000000  0.7500000000000000  0.1048906400000000   0.7658349100000000  0.0109564600000000  0.2327849700000000   0.7658349100000000  0.4890435400000000  0.2327849700000000   0.8143596900000000  0.7500000000000000  0.6273253400000001   0.8263322800000000  0.0346651200000000  0.7163587499999999   0.8263322800000000  0.4653348800000000  0.7163587499999999   0.0108177100000000  0.7500000000000000  0.5773193800000000   0.0511760000000000  0.0505334100000000  0.6943945000000000   0.0511760000000000  0.4494665900000000  0.6943945000000000   0.1257499500000000  0.2500000000000000  0.9430857800000000   0.1725760300000000  0.5852971400000000  0.8783689300000000   0.1725760300000000  0.9147028600000000  0.8783689300000000   0.2057212200000000  0.1277005200000000  0.2763100900000000   0.2057212200000000  0.3722994800000000  0.2763100900000000   0.2195970400000000  0.9089409900000001  0.1623352900000000   0.2195970400000000  0.5910590099999999  0.1623352900000000   0.2718223900000000  0.5926861600000000  0.3943619300000000   0.2718223900000000  0.9073138400000000  0.3943619300000000   0.3505922100000000  0.1246934300000000  0.8024526100000000   0.3505922100000000  0.3753065700000000  0.8024526100000000   0.3513587300000000  0.5871823600000000  0.6785600500000000   0.3513587300000000  0.9128176400000000  0.6785600500000000   0.3540124800000000  0.2500000000000000  0.4598402800000000   0.4917260600000000  0.2500000000000000  0.9817538800000000   0.5082739400000000  0.7500000000000000  0.0182461200000000   0.6459875200000000  0.7500000000000000  0.5401597200000000   0.6486412699999999  0.0871823600000000  0.3214399500000000   0.6486412699999999  0.4128176400000000  0.3214399500000000   0.6494077899999999  0.6246934300000000  0.1975473900000000   0.6494077899999999  0.8753065700000000  0.1975473900000000   0.7281776099999999  0.0926861600000000  0.6056380699999999   0.7281776099999999  0.4073138400000000  0.6056380699999999   0.7804029600000000  0.0910590100000000  0.8376647100000000   0.7804029600000000  0.4089409900000000  0.8376647100000000   0.7942787800000000  0.6277005200000000  0.7236899100000000   0.7942787800000000  0.8722994800000000  0.7236899100000000   0.8274239700000000  0.0852971400000000  0.1216310700000000   0.8274239700000000  0.4147028600000000  0.1216310700000000   0.8742500500000000  0.7500000000000000  0.0569142200000000   0.9488240000000000  0.5505334100000000  0.3056055000000000   0.9488240000000000  0.9494665900000000  0.3056055000000000   0.9891822900000000  0.2500000000000000  0.4226806200000000vasp-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     2 0.000 0.000 0.000