# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/352bb68d-9061-4bc2-94d6-bdd8df1fe0c0/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 KDy(CO3)2 / C2/c (15) / materials id 9807](https://mdr.nims.go.jp/datasets/67f63f8c-af08-46d8-a74e-43a163224d5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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 C O K Dy   1.0     8.3479580500000008    0.0000000000000000    0.0609544600000000     0.0000000000000000    9.5551505500000005    0.0000000000000000    -2.3795867999999998    0.0000000000000000    6.4917212299999996 C O K Dy   8  24   4   4Direct   0.2705386200000000  0.1267272100000000  0.7488036800000000   0.7294613800000000  0.1267272100000000  0.7511963200000000   0.7294613800000000  0.8732727900000000  0.2511963200000000   0.2705386200000000  0.8732727900000000  0.2488036800000000   0.7705386200000000  0.6267272100000000  0.7488036800000000   0.2294613800000000  0.6267272100000000  0.7511963200000000   0.2294613800000000  0.3732727900000000  0.2511963200000000   0.7705386200000000  0.3732727900000000  0.2488036800000000   0.6758961700000000  0.2662987600000000  0.2305317700000000   0.3241038300000000  0.2662987600000000  0.2694682300000000   0.3241038300000000  0.7337012400000000  0.7694682300000000   0.6758961700000000  0.7337012400000000  0.7305317700000000   0.2329806000000000  0.9758440700000000  0.1198551900000000   0.7670194000000000  0.9758440700000000  0.3801448100000000   0.7670194000000000  0.0241559300000000  0.8801448100000000   0.2329806000000000  0.0241559300000000  0.6198551900000000   0.4177263600000000  0.8828591400000000  0.3983521600000000   0.5822736399999999  0.8828591400000000  0.1016478400000000   0.5822736399999999  0.1171408600000000  0.6016478400000000   0.4177263600000000  0.1171408600000000  0.8983521600000000   0.1758961700000000  0.7662987600000000  0.2305317700000000   0.8241038300000000  0.7662987600000000  0.2694682300000000   0.8241038300000000  0.2337012400000000  0.7694682300000000   0.1758961700000000  0.2337012400000000  0.7305317700000000   0.7329806000000000  0.4758440700000000  0.1198551900000000   0.2670194000000000  0.4758440700000000  0.3801448100000000   0.2670194000000000  0.5241559300000000  0.8801448100000000   0.7329806000000000  0.5241559300000000  0.6198551900000000   0.9177263600000000  0.3828591400000000  0.3983521600000000   0.0822736400000000  0.3828591400000000  0.1016478400000000   0.0822736400000000  0.6171408600000000  0.6016478400000000   0.9177263600000000  0.6171408600000000  0.8983521600000000   0.5000000000000000  0.6207376800000000  0.2500000000000000   0.5000000000000000  0.3792623200000000  0.7500000000000000   0.0000000000000000  0.1207376800000000  0.2500000000000000   0.0000000000000000  0.8792623200000000  0.7500000000000000   0.5000000000000000  0.0917285300000000  0.2500000000000000   0.5000000000000000  0.9082714700000000  0.7500000000000000   0.0000000000000000  0.5917285299999999  0.2500000000000000   0.0000000000000000  0.4082714700000000  0.7500000000000000vasp-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