# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c39ed40b-8abe-4513-a11b-6c4dc4222e14/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 Dy2CO5 / Ama2 (40) / materials id 753153](https://mdr.nims.go.jp/datasets/d9220307-be83-4070-b211-743c400423f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  80</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 C O   1.0    15.0348147999999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5406530099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8643627100000000 Dy C O   8   4  20Direct   0.5930923900000000  0.6674453499999999  0.9920827700000000   0.9069076100000000  0.6674453499999999  0.9920827700000000   0.0930923900000000  0.3325546500000000  0.9920827700000000   0.4069076100000000  0.3325546500000000  0.9920827700000000   0.5930923900000000  0.1674453500000000  0.4920827700000000   0.9069076100000000  0.1674453500000000  0.4920827700000000   0.0930923900000000  0.8325546500000001  0.4920827700000000   0.4069076100000000  0.8325546500000001  0.4920827700000000   0.7500000000000000  0.5366824900000000  0.3766193100000000   0.2500000000000000  0.4633175100000000  0.3766193100000000   0.7500000000000000  0.0366824900000000  0.8766193100000000   0.2500000000000000  0.9633175100000000  0.8766193100000000   0.0573801200000000  0.6684132300000001  0.9942035800000000   0.8265057400000000  0.4931137400000000  0.5135314799999999   0.6734942600000000  0.4931137400000000  0.5135314799999999   0.1734942600000000  0.5068862599999999  0.5135314799999999   0.3265057400000000  0.5068862599999999  0.5135314799999999   0.4426198800000000  0.6684132300000001  0.9942035800000000   0.7500000000000000  0.6289525700000000  0.0856621300000000   0.5573801199999999  0.3315867700000000  0.9942035800000000   0.9426198800000000  0.3315867700000000  0.9942035800000000   0.2500000000000000  0.3710474300000000  0.0856621300000000   0.0573801200000000  0.1684132300000000  0.4942035800000000   0.8265057400000000  0.9931137400000000  0.0135314800000000   0.6734942600000000  0.9931137400000000  0.0135314800000000   0.1734942600000000  0.0068862600000000  0.0135314800000000   0.3265057400000000  0.0068862600000000  0.0135314800000000   0.4426198800000000  0.1684132300000000  0.4942035800000000   0.7500000000000000  0.1289525700000000  0.5856621300000000   0.5573801199999999  0.8315867700000000  0.4942035800000000   0.9426198800000000  0.8315867700000000  0.4942035800000000   0.2500000000000000  0.8710474300000000  0.5856621300000000vasp-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     1     3     5 0.000 0.000 0.000