# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95331e82-ad2e-4912-9ee2-f007dc039290/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 Tb(BO2)3 / Pbcn (60) / materials id 559434](https://mdr.nims.go.jp/datasets/3bacc06e-7560-4bf3-b1d5-5886e0c89594)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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 Tb B O   1.0     8.2695141200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0478300000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7587716000000002 Tb B O   4  12  24Direct   0.0000000000000000  0.9907027200000000  0.2500000000000000   0.0000000000000000  0.0092972800000000  0.7500000000000000   0.5000000000000000  0.5092972800000000  0.7500000000000000   0.5000000000000000  0.4907027200000000  0.2500000000000000   0.1847783200000000  0.3808047500000000  0.4937800700000000   0.0000000000000000  0.5123336199999999  0.7500000000000000   0.5000000000000000  0.0123336200000000  0.7500000000000000   0.3152216800000000  0.1191952500000000  0.9937800700000000   0.6847783199999999  0.1191952500000000  0.5062199300000000   0.8152216800000001  0.3808047500000000  0.0062199300000000   0.3152216800000000  0.8808047500000000  0.4937800700000000   0.6847783199999999  0.8808047500000000  0.0062199300000000   0.0000000000000000  0.4876663800000000  0.2500000000000000   0.5000000000000000  0.9876663800000000  0.2500000000000000   0.1847783200000000  0.6191952500000000  0.9937800700000000   0.8152216800000001  0.6191952500000000  0.5062199300000000   0.6595925499999999  0.4398085600000000  0.9932911400000000   0.9192407800000000  0.3574093000000000  0.8663325300000000   0.4192407800000000  0.8574093000000000  0.6336674700000000   0.1167695600000000  0.6627571600000000  0.8312503600000000   0.5807592200000000  0.1425907000000000  0.3663325300000000   0.3832304400000000  0.1627571600000000  0.8312503600000000   0.8832304400000000  0.6627571600000000  0.6687496399999999   0.8832304400000000  0.3372428400000000  0.1687496400000000   0.6167695600000000  0.8372428400000000  0.1687496400000000   0.3832304400000000  0.8372428400000000  0.3312503600000000   0.0807592200000000  0.6425907000000000  0.1336674700000000   0.5807592200000000  0.8574093000000000  0.8663325300000000   0.3404074500000000  0.4398085600000000  0.5067088600000000   0.3404074500000000  0.5601914400000000  0.0067088600000000   0.1595925500000000  0.9398085600000000  0.5067088600000000   0.8404074500000001  0.0601914400000000  0.4932911400000000   0.1167695600000000  0.3372428400000000  0.3312503600000000   0.8404074500000001  0.9398085600000000  0.9932911400000000   0.6595925499999999  0.5601914400000000  0.4932911400000000   0.6167695600000000  0.1627571600000000  0.6687496399999999   0.9192407800000000  0.6425907000000000  0.3663325300000000   0.0807592200000000  0.3574093000000000  0.6336674700000000   0.4192407800000000  0.1425907000000000  0.1336674700000000   0.1595925500000000  0.0601914400000000  0.0067088600000000vasp-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     3     3 0.000 0.000 0.000