# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17e4097b-c87d-413c-87fd-6832e677bdb6/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 Dy3Si2Cl5O6 / C2/m (12) / materials id 560593](https://mdr.nims.go.jp/datasets/7ced5f44-f891-45b5-9627-cdccd567d397)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  40</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Si Cl O   1.0    10.5697657500000002    0.0000000000000000    0.0005579700000000     0.0000000000000000   10.3122383000000006    0.0000000000000000    -2.6553523499999998    0.0000000000000000   11.1942055099999997 Dy Si Cl O  12   8  20  24Direct   0.1665957800000000  0.2491587200000000  0.6679491300000000   0.8334042200000000  0.2491587200000000  0.3320508700000000   0.8334042200000000  0.7508412799999999  0.3320508700000000   0.1665957800000000  0.7508412799999999  0.6679491300000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.6665957800000000  0.7491587200000001  0.6679491300000000   0.3334042200000000  0.7491587200000001  0.3320508700000000   0.3334042200000000  0.2508412800000000  0.3320508700000000   0.6665957800000000  0.2508412800000000  0.6679491300000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0367786900000000  0.1463747500000000  0.1465183800000000   0.9632213100000000  0.1463747500000000  0.8534816199999999   0.9632213100000000  0.8536252500000000  0.8534816199999999   0.0367786900000000  0.8536252500000000  0.1465183800000000   0.5367786900000000  0.6463747500000000  0.1465183800000000   0.4632213100000000  0.6463747500000000  0.8534816199999999   0.4632213100000000  0.3536252500000000  0.8534816199999999   0.5367786900000000  0.3536252500000000  0.1465183800000000   0.1903918900000000  0.5000000000000000  0.9985028300000000   0.7132666599999999  0.5000000000000000  0.6589167300000001   0.8096081100000000  0.5000000000000000  0.0014971700000000   0.8726782000000000  0.5000000000000000  0.3618351300000000   0.1273218000000000  0.5000000000000000  0.6381648700000000   0.8950773400000001  0.2262052700000000  0.5805493400000000   0.1049226600000000  0.7737947300000000  0.4194506600000000   0.8950773400000001  0.7737947300000000  0.5805493400000000   0.1049226600000000  0.2262052700000000  0.4194506600000000   0.2867333400000000  0.5000000000000000  0.3410832700000000   0.6903918900000000  0.0000000000000000  0.9985028300000000   0.2132666600000000  0.0000000000000000  0.6589167300000001   0.3096081100000000  0.0000000000000000  0.0014971700000000   0.3726782000000000  0.0000000000000000  0.3618351300000000   0.6273218000000000  0.0000000000000000  0.6381648700000000   0.3950773400000000  0.7262052700000000  0.5805493400000000   0.6049226599999999  0.2737947300000000  0.4194506600000000   0.3950773400000000  0.2737947300000000  0.5805493400000000   0.6049226599999999  0.7262052700000000  0.4194506600000000   0.7867333400000001  0.0000000000000000  0.3410832700000000   0.9117480600000000  0.7780230500000000  0.1726794200000000   0.8243507200000000  0.7794823900000000  0.8273229500000000   0.8243507200000000  0.2205176100000000  0.8273229500000000   0.1756492800000000  0.2205176100000000  0.1726770500000000   0.4508566600000000  0.5000000000000000  0.7999114700000001   0.1756492800000000  0.7794823900000000  0.1726770500000000   0.9117480600000000  0.2219769500000000  0.1726794200000000   0.0882519400000000  0.7780230500000000  0.8273205800000000   0.0000000000000000  0.1398890300000000  0.0000000000000000   0.0000000000000000  0.8601109700000000  0.0000000000000000   0.0882519400000000  0.2219769500000000  0.8273205800000000   0.5491433400000000  0.5000000000000000  0.2000885300000000   0.4117480600000000  0.2780230500000000  0.1726794200000000   0.3243507200000000  0.2794823900000000  0.8273229500000000   0.3243507200000000  0.7205176099999999  0.8273229500000000   0.6756492800000000  0.7205176099999999  0.1726770500000000   0.9508566600000000  0.0000000000000000  0.7999114700000001   0.6756492800000000  0.2794823900000000  0.1726770500000000   0.4117480600000000  0.7219769500000000  0.1726794200000000   0.5882519399999999  0.2780230500000000  0.8273205800000000   0.5000000000000000  0.6398890300000000  0.0000000000000000   0.5000000000000000  0.3601109700000000  0.0000000000000000   0.5882519399999999  0.7219769500000000  0.8273205800000000   0.0491433400000000  0.0000000000000000  0.2000885300000000vasp-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     2     2     2 0.000 0.000 0.000