# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dfaa65d3-6cf9-4f01-8398-3fe4b840b316/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 Cd4B6O13 / I-43m (217) / materials id 755260](https://mdr.nims.go.jp/datasets/2a28687b-d323-4b41-96b9-c228c2db906d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  26</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 Cd B O   1.0     7.8166090099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8166090099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8166090099999996 Cd B O   8  12  26Direct   0.6584155400000000  0.3415844600000000  0.3415844600000000   0.1584155400000000  0.1584155400000000  0.1584155400000000   0.3415844600000000  0.6584155400000000  0.3415844600000000   0.3415844600000000  0.3415844600000000  0.6584155400000000   0.1584155400000000  0.8415844600000000  0.8415844600000000   0.6584155400000000  0.6584155400000000  0.6584155400000000   0.8415844600000000  0.1584155400000000  0.8415844600000000   0.8415844600000000  0.8415844600000000  0.1584155400000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.8538453800000000  0.5618964900000001  0.1461546200000000   0.8538453800000000  0.1461546200000000  0.5618964900000001   0.9381035100000000  0.3538453800000000  0.3538453800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1461546200000000  0.8538453800000000  0.5618964900000001   0.1461546200000000  0.5618964900000001  0.8538453800000000   0.1461546200000000  0.4381035100000000  0.1461546200000000   0.1461546200000000  0.1461546200000000  0.4381035100000000   0.3538453800000000  0.3538453800000000  0.9381035100000000   0.3538453800000000  0.9381035100000000  0.3538453800000000   0.4381035100000000  0.1461546200000000  0.1461546200000000   0.5618964900000001  0.8538453800000000  0.1461546200000000   0.5618964900000001  0.1461546200000000  0.8538453800000000   0.3538453800000000  0.0618964900000000  0.6461546200000000   0.3538453800000000  0.6461546200000000  0.0618964900000000   0.4381035100000000  0.8538453800000000  0.8538453800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6461546200000000  0.3538453800000000  0.0618964900000000   0.6461546200000000  0.0618964900000000  0.3538453800000000   0.6461546200000000  0.9381035100000000  0.6461546200000000   0.6461546200000000  0.6461546200000000  0.9381035100000000   0.8538453800000000  0.8538453800000000  0.4381035100000000   0.8538453800000000  0.4381035100000000  0.8538453800000000   0.9381035100000000  0.6461546200000000  0.6461546200000000   0.0618964900000000  0.3538453800000000  0.6461546200000000   0.0618964900000000  0.6461546200000000  0.3538453800000000vasp-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     3     3 0.000 0.000 0.000