# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2b5d51ea-6059-4f5e-aaf5-5ea459d4f4f4/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 Cd2SiO4 / Fddd (70) / materials id 4530](https://mdr.nims.go.jp/datasets/2460f479-c755-4d51-b8cc-e2b86c9c98a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 O Si Cd   1.0     6.0103534300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8428545199999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8806899300000008 O Si Cd  32   8  16Direct   0.9060849600000001  0.6449965000000000  0.6757867000000000   0.9060849600000001  0.8550035000000000  0.8242133000000000   0.5939150399999999  0.6449965000000000  0.8242133000000000   0.0939150400000000  0.3550035000000000  0.6757867000000000   0.8439150399999999  0.6050035000000000  0.0742133000000000   0.8439150399999999  0.3949965000000000  0.9257867000000000   0.6560849600000001  0.8949965000000000  0.0742133000000000   0.1560849600000000  0.6050035000000000  0.9257867000000000   0.9060849600000001  0.1449965000000000  0.1757867000000000   0.9060849600000001  0.3550035000000000  0.3242133000000000   0.5939150399999999  0.1449965000000000  0.3242133000000000   0.0939150400000000  0.8550035000000000  0.1757867000000000   0.8439150399999999  0.1050035000000000  0.5742133000000000   0.8439150399999999  0.8949965000000000  0.4257867000000000   0.6560849600000001  0.3949965000000000  0.5742133000000000   0.1560849600000000  0.1050035000000000  0.4257867000000000   0.4060849600000000  0.6449965000000000  0.1757867000000000   0.4060849600000000  0.8550035000000000  0.3242133000000000   0.0939150400000000  0.6449965000000000  0.3242133000000000   0.5939150399999999  0.3550035000000000  0.1757867000000000   0.3439150400000000  0.6050035000000000  0.5742133000000000   0.3439150400000000  0.3949965000000000  0.4257867000000000   0.1560849600000000  0.8949965000000000  0.5742133000000000   0.6560849600000001  0.6050035000000000  0.4257867000000000   0.4060849600000000  0.1449965000000000  0.6757867000000000   0.4060849600000000  0.3550035000000000  0.8242133000000000   0.0939150400000000  0.1449965000000000  0.8242133000000000   0.5939150399999999  0.8550035000000000  0.6757867000000000   0.3439150400000000  0.1050035000000000  0.0742133000000000   0.3439150400000000  0.8949965000000000  0.9257867000000000   0.1560849600000000  0.3949965000000000  0.0742133000000000   0.6560849600000001  0.1050035000000000  0.9257867000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.4349466200000000  0.7500000000000000   0.2500000000000000  0.5650533799999999  0.7500000000000000   0.0000000000000000  0.8150533799999999  0.0000000000000000   0.5000000000000000  0.6849466200000001  0.0000000000000000   0.7500000000000000  0.9349466200000001  0.2500000000000000   0.2500000000000000  0.0650533800000000  0.2500000000000000   0.0000000000000000  0.3150533800000000  0.5000000000000000   0.5000000000000000  0.1849466200000000  0.5000000000000000   0.2500000000000000  0.4349466200000000  0.2500000000000000   0.7500000000000000  0.5650533799999999  0.2500000000000000   0.5000000000000000  0.8150533799999999  0.5000000000000000   0.0000000000000000  0.6849466200000001  0.5000000000000000   0.2500000000000000  0.9349466200000001  0.7500000000000000   0.7500000000000000  0.0650533800000000  0.7500000000000000   0.5000000000000000  0.3150533800000000  0.0000000000000000   0.0000000000000000  0.1849466200000000  0.0000000000000000vasp-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