# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c2967d5-1e34-4316-a4e3-2ba6ff15a04b/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 BaZr(BO3)2 / R-3c (167) / materials id 559348](https://mdr.nims.go.jp/datasets/4ae60142-d652-4042-afcf-cf98202702b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <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>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 Ba Zr B O   1.0     5.1703929100000003    0.0000000000000000    0.0000000000000000    -2.5851964600000001    4.4776916099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   33.8503622400000026 Ba Zr B O   6   6  12  36Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.8691267499999999   0.6666666700000000  0.3333333300000000  0.9642065800000000   0.3333333300000000  0.6666666700000000  0.7975399200000000   0.3333333300000000  0.6666666700000000  0.0357934200000000   0.6666666700000000  0.3333333300000000  0.2024600800000000   0.3333333300000000  0.6666666700000000  0.2975399200000000   0.0000000000000000  0.0000000000000000  0.1308732500000000   0.0000000000000000  0.0000000000000000  0.3691267500000000   0.3333333300000000  0.6666666700000000  0.5357934200000001   0.0000000000000000  0.0000000000000000  0.6308732500000001   0.6666666700000000  0.3333333300000000  0.4642065800000000   0.6666666700000000  0.3333333300000000  0.7024600800000000   0.1234807500000000  0.7565383600000000  0.0365692000000000   0.2997242900000000  0.0898717000000000  0.8699025300000001   0.5431859200000000  0.9663909500000000  0.7967641300000000   0.9101283000000000  0.2098525900000000  0.8699025300000001   0.8765192500000000  0.2434616400000000  0.9634308000000000   0.4232050300000000  0.4568140800000000  0.7967641300000000   0.0336090500000000  0.5767949700000000  0.7967641300000000   0.6330576200000000  0.8765192500000000  0.0365692000000000   0.3669423800000000  0.1234807500000000  0.9634308000000000   0.7565383600000000  0.6330576200000000  0.9634308000000000   0.2434616400000000  0.3669423800000000  0.0365692000000000   0.7901474100000000  0.7002757100000000  0.8699025300000001   0.7901474100000000  0.0898717000000000  0.3699025300000000   0.9663909500000000  0.4232050300000000  0.2032358700000000   0.2098525900000000  0.2997242900000000  0.1300974700000000   0.5767949700000000  0.5431859200000000  0.2032358700000000   0.5431859200000000  0.5767949700000000  0.2967641300000000   0.0898717000000000  0.7901474100000000  0.1300974700000000   0.7002757100000000  0.9101283000000000  0.1300974700000000   0.2997242900000000  0.2098525900000000  0.3699025300000000   0.0336090500000000  0.4568140800000000  0.2967641300000000   0.4232050300000000  0.9663909500000000  0.2967641300000000   0.9101283000000000  0.7002757100000000  0.3699025300000000   0.4568140800000000  0.0336090500000000  0.2032358700000000   0.4568140800000000  0.4232050300000000  0.7032358700000000   0.6330576200000000  0.7565383600000000  0.5365692000000000   0.8765192500000000  0.6330576200000000  0.4634308000000000   0.2434616400000000  0.8765192500000000  0.5365692000000000   0.2098525900000000  0.9101283000000000  0.6300974699999999   0.7565383600000000  0.1234807500000000  0.4634308000000000   0.3669423800000000  0.2434616400000000  0.4634308000000000   0.9663909500000000  0.5431859200000000  0.7032358700000000   0.7002757100000000  0.7901474100000000  0.6300974699999999   0.0898717000000000  0.2997242900000000  0.6300974699999999   0.5767949700000000  0.0336090500000000  0.7032358700000000   0.1234807500000000  0.3669423800000000  0.5365692000000000vasp-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     4     4     1 0.000 0.000 0.000