# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad6574f7-14ac-4993-a1a4-5362d6184207/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 TbZn(BO2)5 / P2_1/c (14) / materials id 15520](https://mdr.nims.go.jp/datasets/ff07bb62-fa23-4fb6-bc76-8324998e6d01)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 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 Zn Tb   1.0     8.5359687199999996    0.0000000000000000    0.0338328200000000     0.0000000000000000    7.6004281000000002    0.0000000000000000    -7.9582334699999997    0.0000000000000000    9.3072297600000002 B O Zn Tb  20  40   4   4Direct   0.3359758600000000  0.4264989000000000  0.2548166300000000   0.4763295200000000  0.8110641800000000  0.9123321200000000   0.5236704800000000  0.3110641800000000  0.5876678799999999   0.5236704800000000  0.1889358200000000  0.0876678800000000   0.4763295200000000  0.6889358200000000  0.4123321200000000   0.1510454400000000  0.1037162000000000  0.4909468600000000   0.8489545600000000  0.6037162000000000  0.0090531400000000   0.8489545600000000  0.8962838000000000  0.5090531400000000   0.1510454400000000  0.3962838000000000  0.9909468600000000   0.6640241400000000  0.9264989000000000  0.2451833700000000   0.6640241400000000  0.5735011000000000  0.7451833700000000   0.3359758600000000  0.0735011000000000  0.7548166300000000   0.9152437500000000  0.6747413700000000  0.3957764100000000   0.0847562500000000  0.1747413700000000  0.1042235900000000   0.0847562500000000  0.3252586300000000  0.6042235899999999   0.9152437500000000  0.8252586300000000  0.8957764100000000   0.7201244200000000  0.4691492200000000  0.4434021100000000   0.2798755800000000  0.9691492200000000  0.0565978900000000   0.2798755800000000  0.5308507800000000  0.5565978899999999   0.7201244200000000  0.0308507800000000  0.9434021100000000   0.8140443600000000  0.7972199500000000  0.2740263700000000   0.5794582600000000  0.3497637500000000  0.0701897200000000   0.4205417400000000  0.8497637500000000  0.4298102800000000   0.4205417400000000  0.6502362500000001  0.9298102800000000   0.5794582600000000  0.1502362500000000  0.5701897200000000   0.8850877300000000  0.5564827400000000  0.1293703800000000   0.1149122700000000  0.0564827400000000  0.3706296200000000   0.1149122700000000  0.4435172600000000  0.8706296200000000   0.1859556400000000  0.2972199500000000  0.2259736300000000   0.8850877300000000  0.9435172600000000  0.6293703800000000   0.8140443600000000  0.7027800500000000  0.7740263700000000   0.1859556400000000  0.2027800500000000  0.7259736299999999   0.3058975400000000  0.4673851100000000  0.1228897200000000   0.6941024600000000  0.9673851100000000  0.3771102800000000   0.6941024600000000  0.5326148900000001  0.8771102800000000   0.3058975400000000  0.0326148900000000  0.6228897200000000   0.3105142500000000  0.5932599100000000  0.3014384100000000   0.6894857500000000  0.0932599100000000  0.1985615900000000   0.6894857500000000  0.4067400900000000  0.6985615900000000   0.3105142500000000  0.9067400900000000  0.8014384100000000   0.5421236400000000  0.3519767400000000  0.3621059500000000   0.4578763600000000  0.8519767400000000  0.1378940500000000   0.4578763600000000  0.6480232600000000  0.6378940500000000   0.5421236400000000  0.1480232600000000  0.8621059500000000   0.7649705900000000  0.5294750100000001  0.3489681700000000   0.2350294100000000  0.0294750100000000  0.1510318300000000   0.2350294100000000  0.4705249900000000  0.6510318300000000   0.7649705900000000  0.9705249900000000  0.8489681700000000   0.0963998500000000  0.6065565200000000  0.4195889100000000   0.9036001500000000  0.1065565200000000  0.0804110900000000   0.9036001500000000  0.3934434800000000  0.5804110900000000   0.6721207400000000  0.8728761400000000  0.9905427200000000   0.9764198800000000  0.7669592800000000  0.5227872499999999   0.0235801200000000  0.2669592800000000  0.9772127500000000   0.0235801200000000  0.2330407200000000  0.4772127500000000   0.9764198800000000  0.7330407200000000  0.0227872500000000   0.6721207400000000  0.6271238600000000  0.4905427200000000   0.3278792600000000  0.1271238600000000  0.0094572800000000   0.3278792600000000  0.3728761400000000  0.5094572800000000   0.0963998500000000  0.8934434800000000  0.9195889100000000   0.5207643199999998  0.5899487500000000  0.1275670000000000   0.4792356800000000  0.0899487500000000  0.3724330000000000   0.4792356800000000  0.4100512500000000  0.8724330000000000   0.5207643199999998  0.9100512500000000  0.6275670000000000   0.0563892400000000  0.8184416800000001  0.2398365800000000   0.9436107600000000  0.3184416800000000  0.2601634200000000   0.9436107600000000  0.1815583200000000  0.7601634200000000   0.0563892400000000  0.6815583199999999  0.7398365800000000vasp-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