# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d7747bc9-4e03-4b10-8377-3efd8613f342/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 Ca(GaO2)2 / P2_1/c (14) / materials id 7367](https://mdr.nims.go.jp/datasets/9045ae33-b278-4ed7-a72e-d652122d2553)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Ca Ga   1.0     7.9285941600000003    0.0000000000000000    0.0005821700000000     0.0000000000000000    8.7979074100000005    0.0000000000000000    -0.8932706300000000    0.0000000000000000   10.5486465500000008 O Ca Ga  32   8  16Direct   0.0303054200000000  0.0309626800000000  0.8249573100000001   0.9696945800000000  0.5309626800000000  0.6750426899999999   0.9696945800000000  0.9690373200000000  0.1750426900000000   0.0303054200000000  0.4690373200000000  0.3249573100000000   0.7680607100000000  0.2542805700000000  0.7155220900000000   0.2319392900000000  0.7542805700000000  0.7844779100000000   0.2319392900000000  0.7457194300000001  0.2844779100000000   0.7680607100000000  0.2457194300000000  0.2155220900000000   0.7266135400000000  0.9110530500000000  0.6962832400000001   0.2733864600000000  0.4110530500000000  0.8037167600000000   0.2733864600000000  0.0889469500000000  0.3037167600000000   0.7266135400000000  0.5889469500000000  0.1962832400000000   0.2072143500000000  0.9283970800000000  0.5448583100000000   0.7927856500000000  0.4283970800000000  0.9551416900000000   0.7927856500000000  0.0716029200000000  0.4551416900000000   0.2072143500000000  0.5716029200000000  0.0448583100000000   0.4867038200000000  0.1646439000000000  0.5508098800000000   0.5132961800000000  0.6646439000000000  0.9491901200000000   0.5132961800000000  0.8353561000000000  0.4491901200000000   0.4867038200000000  0.3353561000000000  0.0508098800000000   0.1338621300000000  0.2572794600000000  0.5696326600000000   0.8661378700000000  0.7572794600000000  0.9303673400000000   0.8661378700000000  0.7427205400000000  0.4303673400000000   0.1338621300000000  0.2427205400000000  0.0696326600000000   0.3759547100000000  0.4369801500000000  0.2817604600000000   0.6240452900000000  0.9369801500000000  0.2182395400000000   0.6240452900000000  0.5630198500000000  0.7182395400000000   0.3759547100000000  0.0630198500000000  0.7817604600000000   0.7230051500000000  0.4141700200000000  0.4583279000000000   0.2769948500000000  0.9141700200000000  0.0416721000000000   0.2769948500000000  0.5858299800000000  0.5416721000000000   0.7230051500000000  0.0858299800000000  0.9583279000000000   0.0014005600000000  0.2872595000000000  0.8701675400000000   0.9985994400000000  0.7872595000000000  0.6298324600000000   0.9985994400000000  0.7127405000000000  0.1298324600000000   0.0014005600000000  0.2127405000000000  0.3701675400000000   0.5388547500000000  0.2644410500000000  0.8532901200000000   0.4611452500000000  0.7644410500000001  0.6467098800000000   0.4611452500000000  0.7355589499999999  0.1467098800000000   0.5388547500000000  0.2355589500000000  0.3532901200000000   0.2373383500000000  0.9409280500000000  0.8700433599999999   0.7626616500000000  0.4409280500000000  0.6299566400000001   0.7626616500000000  0.0590719500000000  0.1299566400000000   0.2373383500000000  0.5590719500000000  0.3700433600000000   0.8257372600000000  0.9462478500000000  0.8610866200000000   0.1742627400000000  0.4462478500000000  0.6389133800000000   0.1742627400000000  0.0537521500000000  0.1389133800000000   0.8257372600000000  0.5537521500000000  0.3610866200000000   0.6992160700000001  0.0945644700000000  0.6092164500000000   0.3007839300000000  0.5945644700000000  0.8907835500000000   0.3007839300000000  0.9054355300000000  0.3907835500000000   0.6992160700000001  0.4054355300000000  0.1092164500000000   0.2891263600000000  0.1095686800000000  0.6178894900000000   0.7108736400000000  0.6095686800000000  0.8821105100000000   0.7108736400000000  0.8904313200000000  0.3821105100000000   0.2891263600000000  0.3904313200000000  0.1178894900000000vasp-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