# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/436d406f-c4a1-4b3f-9956-d9e96307c086/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 Ag3BO3 / R-3c (167) / materials id 561550](https://mdr.nims.go.jp/datasets/d39db752-7728-411f-947f-3260962c2988)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 Ag B O   1.0     9.9397816700000003    0.0000000000000000    0.0000000000000000    -4.9698908199999998    8.6081034100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9025181399999997 Ag B O  36  12  36Direct   0.1587504900000000  0.8219041200000000  0.2115286700000000   0.5114292100000000  0.5079161800000001  0.3781953300000000   0.4920838200000000  0.0035130400000000  0.3781953300000000   0.4885707900000000  0.9964869600000000  0.1218046700000000   0.6701797100000000  0.8447625400000001  0.9551380000000000   0.6631536200000000  0.8412495100000000  0.2115286700000000   0.0035130400000000  0.4920838200000000  0.1218046700000000   0.5079161800000001  0.5114292100000000  0.1218046700000000   0.1552374600000000  0.8254171600000000  0.9551380000000000   0.9964869600000000  0.4885707900000000  0.3781953300000000   0.1745828400000000  0.3298202900000000  0.9551380000000000   0.1780958800000000  0.3368463800000000  0.2115286700000000   0.8254171600000000  0.1552374600000000  0.5448620000000000   0.1780958800000000  0.8412495100000000  0.7115286700000000   0.1587504900000000  0.3368463800000000  0.7115286700000000   0.1552374600000000  0.3298202900000000  0.4551380000000000   0.3368463800000000  0.1780958800000000  0.2884713300000000   0.3298202900000000  0.1745828400000000  0.5448620000000000   0.6701797100000000  0.8254171600000000  0.4551380000000000   0.1745828400000000  0.8447625400000001  0.4551380000000000   0.8219041200000000  0.1587504900000000  0.2884713300000000   0.6631536200000000  0.8219041200000000  0.7115286700000000   0.8412495100000000  0.6631536200000000  0.2884713300000000   0.8447625400000001  0.6701797100000000  0.5448620000000000   0.4920838200000000  0.4885707900000000  0.8781953300000001   0.8447625400000001  0.1745828400000000  0.0448620000000000   0.8254171600000000  0.6701797100000000  0.0448620000000000   0.8219041200000000  0.6631536200000000  0.7884713300000000   0.0035130400000000  0.5114292100000000  0.6218046699999999   0.9964869600000000  0.5079161800000001  0.8781953300000001   0.3368463800000000  0.1587504900000000  0.7884713300000000   0.8412495100000000  0.1780958800000000  0.7884713300000000   0.4885707900000000  0.4920838200000000  0.6218046699999999   0.3298202900000000  0.1552374600000000  0.0448620000000000   0.5079161800000001  0.9964869600000000  0.6218046699999999   0.5114292100000000  0.0035130400000000  0.8781953300000001   0.3333333300000000  0.6666666700000000  0.2926843000000000   0.3333333300000000  0.6666666700000000  0.0406490300000000   0.3333333300000000  0.6666666700000000  0.7926843000000000   0.3333333300000000  0.6666666700000000  0.5406490300000000   0.0000000000000000  0.0000000000000000  0.6260176399999999   0.0000000000000000  0.0000000000000000  0.3739823600000000   0.0000000000000000  0.0000000000000000  0.1260176400000000   0.0000000000000000  0.0000000000000000  0.8739823600000001   0.6666666700000000  0.3333333300000000  0.9593509700000000   0.6666666700000000  0.3333333300000000  0.7073157000000000   0.6666666700000000  0.3333333300000000  0.4593509700000000   0.6666666700000000  0.3333333300000000  0.2073157000000000   0.8550020800000000  0.8680446800000000  0.1251479900000000   0.1319553200000000  0.9869574000000000  0.1251479900000000   0.4652886500000000  0.8116645800000000  0.2918146500000000   0.2013780100000000  0.5216687500000000  0.0415186800000000   0.5347113500000000  0.3463759300000000  0.2081853500000000   0.4783312500000000  0.6797092600000000  0.0415186800000000   0.1883354200000000  0.6536240700000000  0.2918146500000000   0.6536240700000000  0.1883354200000000  0.2081853500000000   0.3202907400000000  0.7986219900000000  0.0415186800000000   0.8116645800000000  0.4652886500000000  0.2081853500000000   0.3463759300000000  0.5347113500000000  0.2918146500000000   0.0130426000000000  0.1449979200000000  0.1251479900000000   0.5216687500000000  0.2013780100000000  0.4584813200000000   0.7986219900000000  0.3202907400000000  0.4584813200000000   0.1319553200000000  0.1449979200000000  0.6251479900000000   0.8680446800000000  0.8550020800000000  0.3748520100000000   0.2013780100000000  0.6797092600000000  0.5415186800000000   0.1449979200000000  0.0130426000000000  0.3748520100000000   0.8550020800000000  0.9869574000000000  0.6251479900000000   0.3202907400000000  0.5216687500000000  0.5415186800000000   0.9869574000000000  0.1319553200000000  0.3748520100000000   0.4783312500000000  0.7986219900000000  0.5415186800000000   0.0130426000000000  0.8680446800000000  0.6251479900000000   0.6797092600000000  0.4783312500000000  0.4584813200000000   0.1883354200000000  0.5347113500000000  0.7918146500000001   0.4652886500000000  0.6536240700000000  0.7918146500000001   0.7986219900000000  0.4783312500000000  0.9584813200000000   0.5347113500000000  0.1883354200000000  0.7081853499999999   0.8680446800000000  0.0130426000000000  0.8748520100000000   0.8116645800000000  0.3463759300000000  0.7081853499999999   0.5216687500000000  0.3202907400000000  0.9584813200000000   0.9869574000000000  0.8550020800000000  0.8748520100000000   0.6536240700000000  0.4652886500000000  0.7081853499999999   0.1449979200000000  0.1319553200000000  0.8748520100000000   0.6797092600000000  0.2013780100000000  0.9584813200000000   0.3463759300000000  0.8116645800000000  0.7918146500000001vasp-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     1 0.000 0.000 0.000