# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb027b29-9cc8-4021-8e2f-06d4f6da3272/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(BO2)2 / Pccn (56) / materials id 8056](https://mdr.nims.go.jp/datasets/f4b21f99-4b32-458b-b06a-5efa0e3c03ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>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 Ca   1.0     8.3342927299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8050108799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0059352800000001 B O Ca  16  32   8Direct   0.7454295200000001  0.4509600300000000  0.3718513200000000   0.7545704799999999  0.0490399700000000  0.3718513200000000   0.2454295200000000  0.5490399699999999  0.1281486800000000   0.2545704800000000  0.9509600300000000  0.1281486800000000   0.2545704800000000  0.5490399699999999  0.6281486800000000   0.2454295200000000  0.9509600300000000  0.6281486800000000   0.7545704799999999  0.4509600300000000  0.8718513200000000   0.7454295200000001  0.0490399700000000  0.8718513200000000   0.5354458200000001  0.1369912300000000  0.1263255400000000   0.9645541800000000  0.3630087700000000  0.1263255400000000   0.0354458200000000  0.8630087700000000  0.3736744600000000   0.4645541800000000  0.6369912300000000  0.3736744600000000   0.4645541800000000  0.8630087700000000  0.8736744600000000   0.0354458200000000  0.6369912300000000  0.8736744600000000   0.9645541800000000  0.1369912300000000  0.6263255400000001   0.5354458200000001  0.3630087700000000  0.6263255400000001   0.8895299000000000  0.1126420100000000  0.8608476300000000   0.6104701000000000  0.3873579900000000  0.8608476300000000   0.3895299000000000  0.8873579900000000  0.6391523700000000   0.1104701000000000  0.6126420100000001  0.6391523700000000   0.1104701000000000  0.8873579900000000  0.1391523700000000   0.3895299000000000  0.6126420100000001  0.1391523700000000   0.6104701000000000  0.1126420100000000  0.3608476300000000   0.8895299000000000  0.3873579900000000  0.3608476300000000   0.3932441100000000  0.1866830600000000  0.1304834000000000   0.1067558900000000  0.3133169400000000  0.1304834000000000   0.8932441100000000  0.8133169400000000  0.3695166000000000   0.6067558900000001  0.6866830600000000  0.3695166000000000   0.6067558900000001  0.8133169400000000  0.8695166000000000   0.8932441100000000  0.6866830600000000  0.8695166000000000   0.1067558900000000  0.1866830600000000  0.6304834000000000   0.3932441100000000  0.3133169400000000  0.6304834000000000   0.7419731899999999  0.9894377000000000  0.6220375100000000   0.7580268100000001  0.5105623000000000  0.6220375100000000   0.2419731900000000  0.0105623000000000  0.8779624900000000   0.2580268100000000  0.4894377000000000  0.8779624900000000   0.2580268100000000  0.0105623000000000  0.3779624900000000   0.2419731900000000  0.4894377000000000  0.3779624900000000   0.7580268100000001  0.9894377000000000  0.1220375100000000   0.7419731899999999  0.5105623000000000  0.1220375100000000   0.5996571500000001  0.1086387700000000  0.8863300300000000   0.9003428500000000  0.3913612300000000  0.8863300300000000   0.0996571500000000  0.8913612300000000  0.6136699700000000   0.4003428500000000  0.6086387700000000  0.6136699700000000   0.4003428500000000  0.8913612300000000  0.1136699700000000   0.0996571500000000  0.6086387700000000  0.1136699700000000   0.9003428500000000  0.1086387700000000  0.3863300300000000   0.5996571500000001  0.3913612300000000  0.3863300300000000   0.3841400500000000  0.3559100400000000  0.1215480900000000   0.1158599500000000  0.1440899600000000  0.1215480900000000   0.8841400500000000  0.6440899600000001  0.3784519100000000   0.6158599499999999  0.8559100400000000  0.3784519100000000   0.6158599499999999  0.6440899600000001  0.8784519100000000   0.8841400500000000  0.8559100400000000  0.8784519100000000   0.1158599500000000  0.3559100400000000  0.6215480900000000   0.3841400500000000  0.1440899600000000  0.6215480900000000vasp-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     4 0.000 0.000 0.000