# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fab97cf-931a-44c6-a727-0d105853040f/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 Ba(BO2)2 / R-3c (167) / materials id 540659](https://mdr.nims.go.jp/datasets/603b9d2b-0da0-47e1-ad81-7a9aaf389084)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 O B Ba   1.0     7.2387070199999997    0.0000000000000000    0.0000000000000000    -3.6193534900000000    6.2689041799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   39.4385350700000004 O B Ba  72  36  18Direct   0.8730773400000000  0.5057971200000000  0.2950942000000000   0.6327198000000001  0.1269226600000000  0.2950942000000000   0.4942028800000000  0.3672802000000000  0.2950942000000000   0.1269226600000000  0.6327198000000001  0.2049058000000000   0.5057971200000000  0.8730773400000000  0.2049058000000000   0.3672802000000000  0.4942028800000000  0.2049058000000000   0.7935893300000000  0.8275362100000000  0.0382391300000000   0.0339468600000000  0.2064106700000000  0.0382391300000000   0.1724637900000000  0.9660531400000000  0.0382391300000000   0.5397440000000000  0.7006135300000000  0.1284275400000000   0.1608695500000000  0.4602560000000000  0.1284275400000000   0.2993864700000000  0.8391304500000000  0.1284275400000000   0.7304751199999999  0.7420184300000000  0.2975016000000000   0.0115433300000000  0.2695248800000000  0.2975016000000000   0.2579815700000000  0.9884566700000000  0.2975016000000000   0.2695248800000000  0.0115433300000000  0.2024984000000000   0.7420184300000000  0.7304751199999999  0.2024984000000000   0.9884566700000000  0.2579815700000000  0.2024984000000000   0.9361915400000000  0.5913149000000000  0.0358317300000000   0.6551233400000001  0.0638084600000000  0.0358317300000000   0.4086851000000000  0.3448766600000000  0.0358317300000000   0.3971417900000000  0.3217900000000000  0.1308349300000000   0.9246482300000000  0.6028582099999999  0.1308349300000000   0.6782100000000000  0.0753517700000000  0.1308349300000000   0.5397440000000000  0.8391304500000000  0.6284275400000000   0.2993864700000000  0.4602560000000000  0.6284275400000000   0.1608695500000000  0.7006135300000000  0.6284275400000000   0.7935893300000000  0.9660531400000000  0.5382391300000000   0.1724637900000000  0.2064106700000000  0.5382391300000000   0.0339468600000000  0.8275362100000000  0.5382391300000000   0.4602560000000000  0.1608695500000000  0.3715724600000000   0.7006135300000000  0.5397440000000000  0.3715724600000000   0.8391304500000000  0.2993864700000000  0.3715724600000000   0.2064106700000000  0.0339468600000000  0.4617608700000000   0.8275362100000000  0.7935893300000000  0.4617608700000000   0.9660531400000000  0.1724637900000000  0.4617608700000000   0.3971417900000000  0.0753517700000000  0.6308349300000000   0.6782100000000000  0.6028582099999999  0.6308349300000000   0.9246482300000000  0.3217900000000000  0.6308349300000000   0.9361915400000000  0.3448766600000000  0.5358317300000000   0.4086851000000000  0.0638084600000000  0.5358317300000000   0.6551233400000001  0.5913149000000000  0.5358317300000000   0.6028582099999999  0.9246482300000000  0.3691650700000000   0.3217900000000000  0.3971417900000000  0.3691650700000000   0.0753517700000000  0.6782100000000000  0.3691650700000000   0.0638084600000000  0.6551233400000001  0.4641682700000000   0.5913149000000000  0.9361915400000000  0.4641682700000000   0.3448766600000000  0.4086851000000000  0.4641682700000000   0.2064106700000000  0.1724637900000000  0.9617608700000000   0.9660531400000000  0.7935893300000000  0.9617608700000000   0.8275362100000000  0.0339468600000000  0.9617608700000000   0.4602560000000000  0.2993864700000000  0.8715724600000000   0.8391304500000000  0.5397440000000000  0.8715724600000000   0.7006135300000000  0.1608695500000000  0.8715724600000000   0.1269226600000000  0.4942028800000000  0.7049058000000000   0.3672802000000000  0.8730773400000000  0.7049058000000000   0.5057971200000000  0.6327198000000001  0.7049058000000000   0.8730773400000000  0.3672802000000000  0.7950942000000000   0.4942028800000000  0.1269226600000000  0.7950942000000000   0.6327198000000001  0.5057971200000000  0.7950942000000000   0.0638084600000000  0.4086851000000000  0.9641682700000000   0.3448766600000000  0.9361915400000000  0.9641682700000000   0.5913149000000000  0.6551233400000001  0.9641682700000000   0.6028582099999999  0.6782100000000000  0.8691650700000000   0.0753517700000000  0.3971417900000000  0.8691650700000000   0.3217900000000000  0.9246482300000000  0.8691650700000000   0.2695248800000000  0.2579815700000000  0.7024984000000001   0.9884566700000000  0.7304751199999999  0.7024984000000001   0.7420184300000000  0.0115433300000000  0.7024984000000001   0.7304751199999999  0.9884566700000000  0.7975016000000000   0.2579815700000000  0.2695248800000000  0.7975016000000000   0.0115433300000000  0.7420184300000000  0.7975016000000000   0.8439075200000000  0.2980404100000000  0.2959509100000000   0.4541328900000000  0.1560924800000000  0.2959509100000000   0.7019595900000000  0.5458671100000000  0.2959509100000000   0.1560924800000000  0.4541328900000000  0.2040490900000000   0.2980404100000000  0.8439075200000000  0.2040490900000000   0.5458671100000000  0.7019595900000000  0.2040490900000000   0.8227591500000000  0.0352929200000000  0.0373824200000000   0.2125337800000000  0.1772408500000000  0.0373824200000000   0.9647070800000001  0.7874662200000000  0.0373824200000000   0.5105741800000000  0.8792004500000000  0.1292842500000000   0.3686262500000000  0.4894258200000000  0.1292842500000000   0.1207995500000000  0.6313737500000001  0.1292842500000000   0.5105741800000000  0.6313737500000001  0.6292842500000000   0.1207995500000000  0.4894258200000000  0.6292842500000000   0.3686262500000000  0.8792004500000000  0.6292842500000000   0.8227591500000000  0.7874662200000000  0.5373824200000000   0.9647070800000001  0.1772408500000000  0.5373824200000000   0.2125337800000000  0.0352929200000000  0.5373824200000000   0.4894258200000000  0.3686262500000000  0.3707157500000000   0.8792004500000000  0.5105741800000000  0.3707157500000000   0.6313737500000001  0.1207995500000000  0.3707157500000000   0.1772408500000000  0.2125337800000000  0.4626175800000000   0.0352929200000000  0.8227591500000000  0.4626175800000000   0.7874662200000000  0.9647070800000001  0.4626175800000000   0.1772408500000000  0.9647070800000001  0.9626175800000000   0.7874662200000000  0.8227591500000000  0.9626175800000000   0.0352929200000000  0.2125337800000000  0.9626175800000000   0.4894258200000000  0.1207995500000000  0.8707157500000000   0.6313737500000001  0.5105741800000000  0.8707157500000000   0.8792004500000000  0.3686262500000000  0.8707157500000000   0.1560924800000000  0.7019595900000000  0.7040490900000000   0.5458671100000000  0.8439075200000000  0.7040490900000000   0.2980404100000000  0.4541328900000000  0.7040490900000000   0.8439075200000000  0.5458671100000000  0.7959509100000000   0.7019595900000000  0.1560924800000000  0.7959509100000000   0.4541328900000000  0.2980404100000000  0.7959509100000000   0.3333333300000000  0.6666666700000000  0.3176040800000000   0.6666666700000000  0.3333333300000000  0.1823959200000000   0.3333333300000000  0.6666666700000000  0.0157292500000000   0.0000000000000000  0.0000000000000000  0.1509374200000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.6509374200000000   0.3333333300000000  0.6666666700000000  0.5157292499999999   0.0000000000000000  0.0000000000000000  0.3490625800000000   0.6666666700000000  0.3333333300000000  0.4842707500000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.9842707500000000   0.0000000000000000  0.0000000000000000  0.8490625800000000   0.6666666700000000  0.3333333300000000  0.6823959200000000   0.3333333300000000  0.6666666700000000  0.8176040800000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000vasp-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     1 0.000 0.000 0.000