# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91df70d7-3ea0-4014-9b7e-9e82a81c1dae/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 CaAlBO4 / Ccc2 (37) / materials id 559759](https://mdr.nims.go.jp/datasets/5eb4b8c3-78ae-4934-badc-6c61f4fa1d0d)

## 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al B O   1.0     8.2184523800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.2140769000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7593074000000000 Ca Al B O   8   8   8  32Direct   0.8573878800000000  0.0923767800000000  0.0122144600000000   0.3573878800000000  0.4076232200000000  0.5122144600000000   0.6426121200000000  0.4076232200000000  0.0122144600000000   0.1426121200000000  0.0923767800000000  0.5122144600000000   0.3573878800000000  0.5923767799999999  0.0122144600000000   0.8573878800000000  0.9076232200000000  0.5122144600000000   0.1426121200000000  0.9076232200000000  0.0122144600000000   0.6426121200000000  0.5923767799999999  0.5122144600000000   0.9847062400000000  0.2929257200000000  0.7390284600000000   0.5152937600000000  0.2070742800000000  0.7390284600000000   0.4847062400000000  0.2070742800000000  0.2390284600000000   0.0152937600000000  0.2929257200000000  0.2390284600000000   0.4847062400000000  0.7929257199999999  0.7390284600000000   0.0152937600000000  0.7070742800000001  0.7390284600000000   0.9847062400000000  0.7070742800000001  0.2390284600000000   0.5152937600000000  0.7929257199999999  0.2390284600000000   0.7620744400000000  0.3896253900000000  0.4749160800000000   0.2379255600000000  0.3896253900000000  0.9749160800000000   0.2620744400000000  0.1103746100000000  0.9749160800000000   0.7379255600000000  0.1103746100000000  0.4749160800000000   0.2620744400000000  0.8896253900000000  0.4749160800000000   0.7379255600000000  0.8896253900000000  0.9749160800000000   0.7620744400000000  0.6103746100000000  0.9749160800000000   0.2379255600000000  0.6103746100000000  0.4749160800000000   0.3496958800000000  0.1332353100000000  0.7781573200000000   0.5318369400000000  0.2685388900000000  0.9927779799999999   0.3088082200000000  0.1392805600000000  0.1940020300000000   0.1911917800000000  0.3607194400000000  0.1940020300000000   0.8088082200000000  0.3607194400000000  0.6940020300000000   0.6911917800000000  0.1392805600000000  0.6940020300000000   0.4681630600000000  0.2685388900000000  0.4927779800000000   0.8703513400000000  0.0573020400000000  0.4426036500000000   0.8496958800000000  0.3667646900000000  0.2781573200000000   0.9681630600000000  0.2314611100000000  0.9927779799999999   0.6296486600000000  0.4426979600000000  0.4426036500000000   0.0318369400000000  0.2314611100000000  0.4927779800000000   0.3703513400000000  0.4426979600000000  0.9426036500000000   0.1503041200000000  0.3667646900000000  0.7781573200000000   0.6503041199999999  0.1332353100000000  0.2781573200000000   0.1296486600000000  0.0573020400000000  0.9426036500000000   0.8496958800000000  0.6332353100000000  0.7781573200000000   0.0318369400000000  0.7685388900000000  0.9927779799999999   0.8088082200000000  0.6392805600000000  0.1940020300000000   0.6911917800000000  0.8607194400000000  0.1940020300000000   0.3088082200000000  0.8607194400000000  0.6940020300000000   0.1911917800000000  0.6392805600000000  0.6940020300000000   0.9681630600000000  0.7685388900000000  0.4927779800000000   0.3703513400000000  0.5573020399999999  0.4426036500000000   0.3496958800000000  0.8667646900000000  0.2781573200000000   0.4681630600000000  0.7314611100000000  0.9927779799999999   0.1296486600000000  0.9426979600000001  0.4426036500000000   0.5318369400000000  0.7314611100000000  0.4927779800000000   0.8703513400000000  0.9426979600000001  0.9426036500000000   0.6503041199999999  0.8667646900000000  0.7781573200000000   0.1503041200000000  0.6332353100000000  0.2781573200000000   0.6296486600000000  0.5573020399999999  0.9426036500000000vasp-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