# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45fc7d20-22c0-4312-bfb1-0966609b78a8/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 Ca3(BO3)2 / R-3c (167) / materials id 3575](https://mdr.nims.go.jp/datasets/1dc48b82-1f2a-41f2-a2ca-7f0c295ccd72)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</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     8.5973354099999995    0.0000000000000000    0.0000000000000000    -4.2986677000000002    7.4455108699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6542188299999996 B O Ca  12  36  18Direct   0.3333333300000000  0.6666666700000000  0.2837184500000000   0.3333333300000000  0.6666666700000000  0.0496148800000000   0.3333333300000000  0.6666666700000000  0.7837184500000001   0.3333333300000000  0.6666666700000000  0.5496148800000000   0.0000000000000000  0.0000000000000000  0.6170517900000000   0.0000000000000000  0.0000000000000000  0.3829482100000000   0.0000000000000000  0.0000000000000000  0.1170517900000000   0.0000000000000000  0.0000000000000000  0.8829482100000000   0.6666666700000000  0.3333333300000000  0.9503851200000000   0.6666666700000000  0.3333333300000000  0.7162815499999999   0.6666666700000000  0.3333333300000000  0.4503851200000000   0.6666666700000000  0.3333333300000000  0.2162815500000000   0.1676854500000000  0.1543751800000000  0.1147522400000000   0.8456248200000001  0.0133102700000000  0.1147522400000000   0.9866897300000000  0.8323145500000000  0.1147522400000000   0.3466436000000000  0.5122914900000000  0.0519144300000000   0.1656478900000000  0.6533564000000001  0.0519144300000000   0.4877085100000000  0.8343521100000000  0.0519144300000000   0.8210418500000000  0.3200230700000000  0.2185811000000000   0.4989812200000000  0.1789581500000000  0.2185811000000000   0.6799769300000000  0.5010187800000000  0.2185811000000000   0.5010187800000000  0.6799769300000000  0.2814189000000000   0.1789581500000000  0.4989812200000000  0.2814189000000000   0.3200230700000000  0.8210418500000000  0.2814189000000000   0.8343521100000000  0.4877085100000000  0.4480855700000000   0.5122914900000000  0.3466436000000000  0.4480855700000000   0.6533564000000001  0.1656478900000000  0.4480855700000000   0.0133102700000000  0.8456248200000001  0.3852477600000000   0.8323145500000000  0.9866897300000000  0.3852477600000000   0.1543751800000000  0.1676854500000000  0.3852477600000000   0.4877085100000000  0.6533564000000001  0.5519144300000001   0.1656478900000000  0.5122914900000000  0.5519144300000001   0.3466436000000000  0.8343521100000000  0.5519144300000001   0.1676854500000000  0.0133102700000000  0.6147522400000001   0.8456248200000001  0.8323145500000000  0.6147522400000001   0.9866897300000000  0.1543751800000000  0.6147522400000001   0.5010187800000000  0.8210418500000000  0.7814189000000000   0.1789581500000000  0.6799769300000000  0.7814189000000000   0.3200230700000000  0.4989812200000000  0.7814189000000000   0.6799769300000000  0.1789581500000000  0.7185811000000000   0.4989812200000000  0.3200230700000000  0.7185811000000000   0.8210418500000000  0.5010187800000000  0.7185811000000000   0.1543751800000000  0.9866897300000000  0.8852477599999999   0.8323145500000000  0.8456248200000001  0.8852477599999999   0.0133102700000000  0.1676854500000000  0.8852477599999999   0.8343521100000000  0.3466436000000000  0.9480855700000000   0.5122914900000000  0.1656478900000000  0.9480855700000000   0.6533564000000001  0.4877085100000000  0.9480855700000000   0.0000000000000000  0.6410888400000000  0.2500000000000000   0.3589111600000000  0.3589111600000000  0.2500000000000000   0.6410888400000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.6922444999999999  0.0833333300000000   0.3077555000000000  0.9744221700000000  0.0833333300000000   0.0255778300000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9744221700000000  0.5833333300000000   0.0255778300000000  0.6922444999999999  0.5833333300000000   0.3077555000000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.0255778300000000  0.4166666700000000   0.9744221700000000  0.3077555000000000  0.4166666700000000   0.6922444999999999  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.3077555000000000  0.9166666700000000   0.6922444999999999  0.0255778300000000  0.9166666700000000   0.9744221700000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.3589111600000000  0.7500000000000000   0.6410888400000000  0.6410888400000000  0.7500000000000000   0.3589111600000000  0.0000000000000000  0.7500000000000000vasp-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     3     3     2 0.000 0.000 0.000