# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a9123a9-1fc7-4054-a9cd-99f528f08ccd/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 CaGaBO4 / Ccc2 (37) / materials id 557855](https://mdr.nims.go.jp/datasets/f9017092-a5c7-48f1-b7ec-5a3818e8f4ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <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>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 Ca Ga B O   1.0     8.2789312400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.4493457099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8432863599999996 Ca Ga B O   8   8   8  32Direct   0.3581466600000000  0.0904596000000000  0.9004137200000000   0.6418533399999999  0.0904596000000000  0.4004137200000000   0.1418533400000000  0.4095404000000000  0.9004137200000000   0.8581466600000001  0.4095404000000000  0.4004137200000000   0.8581466600000001  0.5904596000000000  0.9004137200000000   0.1418533400000000  0.5904596000000000  0.4004137200000000   0.6418533399999999  0.9095404000000000  0.9004137200000000   0.3581466600000000  0.9095404000000000  0.4004137200000000   0.0184541400000000  0.2063842600000000  0.6266705200000000   0.5184541400000000  0.2936157400000000  0.1266705200000000   0.9815458600000000  0.2063842600000000  0.1266705200000000   0.4815458600000000  0.2936157400000000  0.6266705200000000   0.5184541400000000  0.7063842600000000  0.6266705200000000   0.0184541400000000  0.7936157400000000  0.1266705200000000   0.4815458600000000  0.7063842600000000  0.1266705200000000   0.9815458600000000  0.7936157400000000  0.6266705200000000   0.7591828500000000  0.1084094500000000  0.8588476000000000   0.2408171500000000  0.1084094500000000  0.3588476000000000   0.7408171500000000  0.3915905500000000  0.8588476000000000   0.2591828500000000  0.3915905500000000  0.3588476000000000   0.2591828500000000  0.6084094500000000  0.8588476000000000   0.7408171500000000  0.6084094500000000  0.3588476000000000   0.2408171500000000  0.8915905500000000  0.8588476000000000   0.7591828500000000  0.8915905500000000  0.3588476000000000   0.1530234800000000  0.1298518500000000  0.1648287400000000   0.3724759300000000  0.0564187000000000  0.3237258700000000   0.4635749300000000  0.2275938900000000  0.8816451400000000   0.8724759300000000  0.4435813000000000  0.8237258700000000   0.1275240700000000  0.4435813000000000  0.3237258700000000   0.8013010700000001  0.1357103700000000  0.0778684200000000   0.5364250699999999  0.2275938900000000  0.3816451400000000   0.9635749300000001  0.2724061100000000  0.3816451400000000   0.1986989300000000  0.1357103700000000  0.5778684199999999   0.8469765200000000  0.1298518500000000  0.6648287399999999   0.6986989299999999  0.3642896300000000  0.0778684200000000   0.0364250700000000  0.2724061100000000  0.8816451400000000   0.6530234800000000  0.3701481500000000  0.6648287399999999   0.3469765200000000  0.3701481500000000  0.1648287400000000   0.6275240700000000  0.0564187000000000  0.8237258700000000   0.3013010700000000  0.3642896300000000  0.5778684199999999   0.6530234800000000  0.6298518500000000  0.1648287400000000   0.8724759300000000  0.5564187000000000  0.3237258700000000   0.9635749300000001  0.7275938900000001  0.8816451400000000   0.3724759300000000  0.9435813000000000  0.8237258700000000   0.6275240700000000  0.9435813000000000  0.3237258700000000   0.3013010700000000  0.6357103700000000  0.0778684200000000   0.0364250700000000  0.7275938900000001  0.3816451400000000   0.4635749300000000  0.7724061100000000  0.3816451400000000   0.6986989299999999  0.6357103700000000  0.5778684199999999   0.3469765200000000  0.6298518500000000  0.6648287399999999   0.1986989300000000  0.8642896300000000  0.0778684200000000   0.5364250699999999  0.7724061100000000  0.8816451400000000   0.1530234800000000  0.8701481500000000  0.6648287399999999   0.8469765200000000  0.8701481500000000  0.1648287400000000   0.1275240700000000  0.5564187000000000  0.8237258700000000   0.8013010700000001  0.8642896300000000  0.5778684199999999vasp-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     1     3 0.000 0.000 0.000