# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d39cdedc-5b8e-45ca-bb2d-c855aa47d630/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 CaSi2(BO4)2 / Pnma (62) / materials id 6419](https://mdr.nims.go.jp/datasets/3a16b5a9-1a05-4c83-88d1-2046ad15981d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <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>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 B O Si Ca   1.0     8.0477370500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7374857400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7726769600000001 B O Si Ca   8  32   8   4Direct   0.2570432500000000  0.5793561000000000  0.4196216100000000   0.7570432499999999  0.5793561000000000  0.0803783900000000   0.2429567500000000  0.0793561000000000  0.9196216100000000   0.2570432500000000  0.9206439000000000  0.4196216100000000   0.7429567500000001  0.4206439000000000  0.5803783900000000   0.7429567500000001  0.0793561000000000  0.5803783900000000   0.7570432499999999  0.9206439000000000  0.0803783900000000   0.2429567500000000  0.4206439000000000  0.9196216100000000   0.3186919900000000  0.2500000000000000  0.9303619200000000   0.1813080100000000  0.7500000000000000  0.4303619200000000   0.8186919900000000  0.2500000000000000  0.5696380800000000   0.6813080100000000  0.7500000000000000  0.0696380800000000   0.9842716800000000  0.2500000000000000  0.1622516600000000   0.0157283200000000  0.7500000000000000  0.8377483400000000   0.4842716800000000  0.2500000000000000  0.3377483400000000   0.5157283200000000  0.7500000000000000  0.6622516600000000   0.8970518900000000  0.9200100800000000  0.1873756200000000   0.1029481100000000  0.4200100800000000  0.8126243800000000   0.3970518900000000  0.5799899200000000  0.3126243800000000   0.6029481100000000  0.0799899200000000  0.6873756200000001   0.1928041400000000  0.0014695000000000  0.0673221500000000   0.8071958600000000  0.5014695000000000  0.9326778500000000   0.6928041400000000  0.4985305000000000  0.4326778500000000   0.3071958600000000  0.9985305000000000  0.5673221500000001   0.8071958600000000  0.9985305000000000  0.9326778500000000   0.1928041400000000  0.4985305000000000  0.0673221500000000   0.3071958600000000  0.5014695000000000  0.5673221500000001   0.6928041400000000  0.0014695000000000  0.4326778500000000   0.1248979200000000  0.0428187000000000  0.3661042200000000   0.8751020800000000  0.5428187000000000  0.6338957800000000   0.6248979200000000  0.4571813000000000  0.1338957800000000   0.3751020800000000  0.9571813000000000  0.8661042200000000   0.8751020800000000  0.9571813000000000  0.6338957800000000   0.1248979200000000  0.4571813000000000  0.3661042200000000   0.3751020800000000  0.5428187000000000  0.8661042200000000   0.6248979200000000  0.0428187000000000  0.1338957800000000   0.3970518900000000  0.9200100800000000  0.3126243800000000   0.6029481100000000  0.4200100800000000  0.6873756200000001   0.8970518900000000  0.5799899200000000  0.1873756200000000   0.1029481100000000  0.0799899200000000  0.8126243800000000   0.5519420600000000  0.0549215200000000  0.3077421400000000   0.4480579400000000  0.5549215199999999  0.6922578600000000   0.0519420600000000  0.4450784800000000  0.1922578600000000   0.9480579400000000  0.9450784800000001  0.8077421400000000   0.4480579400000000  0.9450784800000001  0.6922578600000000   0.5519420600000000  0.4450784800000000  0.3077421400000000   0.9480579400000000  0.5549215199999999  0.8077421400000000   0.0519420600000000  0.0549215200000000  0.1922578600000000   0.1149155600000000  0.2500000000000000  0.5764266300000001   0.8850844400000000  0.7500000000000000  0.4235733700000000   0.6149155600000000  0.2500000000000000  0.9235733699999999   0.3850844400000000  0.7500000000000000  0.0764266300000000vasp-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     3     2 0.000 0.000 0.000