# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81fc0fcc-5945-44e8-87cf-ca24f6863568/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 Sr5B3O9F / Pnma (62) / materials id 560818](https://mdr.nims.go.jp/datasets/68d1ba8e-d9cc-45fe-bdf6-0f0097ec7048)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Sr B O F   1.0     7.2101327800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0041858399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7851429400000001 Sr B O F  20  12  36   4Direct   0.2886921800000000  0.7500000000000000  0.4809283000000000   0.2528214100000000  0.1199473200000000  0.6259821200000000   0.4711531200000000  0.3871587700000000  0.2466378300000000   0.2471785900000000  0.6199473200000001  0.1259821200000000   0.9711531200000000  0.3871587700000000  0.2533621700000000   0.0288468800000000  0.8871587700000000  0.7466378300000001   0.7471785900000000  0.8800526800000000  0.3740178800000000   0.5288468800000000  0.6128412300000000  0.7533621699999999   0.7528214100000000  0.3800526800000000  0.8740178800000000   0.2471785900000000  0.8800526800000000  0.1259821200000000   0.7528214100000000  0.1199473200000000  0.8740178800000000   0.7886921800000000  0.7500000000000000  0.0190717000000000   0.0288468800000000  0.6128412300000000  0.7466378300000001   0.2113078200000000  0.2500000000000000  0.9809283000000000   0.7471785900000000  0.6199473200000001  0.3740178800000000   0.5288468800000000  0.8871587700000000  0.7533621699999999   0.9711531200000000  0.1128412300000000  0.2533621700000000   0.4711531200000000  0.1128412300000000  0.2466378300000000   0.2528214100000000  0.3800526800000000  0.6259821200000000   0.7113078200000000  0.2500000000000000  0.5190717000000000   0.1988430500000000  0.4616796500000000  0.9384538099999999   0.2178377500000000  0.2500000000000000  0.3894601800000000   0.7178377499999999  0.2500000000000000  0.1105398200000000   0.3011569500000000  0.9616796500000000  0.4384538100000000   0.8011569500000000  0.5383203500000000  0.0615461900000000   0.1988430500000000  0.0383203500000000  0.9384538099999999   0.6988430500000000  0.0383203500000000  0.5615461900000001   0.6988430500000000  0.4616796500000000  0.5615461900000001   0.3011569500000000  0.5383203500000000  0.4384538100000000   0.7821622500000001  0.7500000000000000  0.6105398200000001   0.8011569500000000  0.9616796500000000  0.0615461900000000   0.2821622500000000  0.7500000000000000  0.8894601800000000   0.2154543200000000  0.2500000000000000  0.2470849300000000   0.2225526000000000  0.0694420500000000  0.0724530900000000   0.7774474000000000  0.9305579500000000  0.9275469100000000   0.7225526000000000  0.4305579500000000  0.4275469100000000   0.5911229300000000  0.4100088700000000  0.6528644699999999   0.9088770700000000  0.9100088700000000  0.1528644700000000   0.5550287500000000  0.2500000000000000  0.0366157600000000   0.7810358700000000  0.9538598400000000  0.6041159500000000   0.2774474000000000  0.5694420499999999  0.5724530900000000   0.2189641300000000  0.4538598400000000  0.3958840500000000   0.8865376100000000  0.2500000000000000  0.0440447000000000   0.7154543200000000  0.2500000000000000  0.2529150700000000   0.2810358700000000  0.5461401600000000  0.8958840500000000   0.4088770700000000  0.5899911300000000  0.3471355300000000   0.7810358700000000  0.5461401600000000  0.6041159500000000   0.4449712500000000  0.7500000000000000  0.9633842400000000   0.2810358700000000  0.9538598400000000  0.8958840500000000   0.7845456800000000  0.7500000000000000  0.7529150700000000   0.0550287500000000  0.2500000000000000  0.4633842400000000   0.0911229300000000  0.0899911300000000  0.8471355300000000   0.4088770700000000  0.9100088700000000  0.3471355300000000   0.3865376100000000  0.2500000000000000  0.4559553000000000   0.7189641300000000  0.4538598400000000  0.1041159500000000   0.6134623900000000  0.7500000000000000  0.5440446999999999   0.2774474000000000  0.9305579500000000  0.5724530900000000   0.1134623900000000  0.7500000000000000  0.9559553000000000   0.5911229300000000  0.0899911300000000  0.6528644699999999   0.2189641300000000  0.0461401600000000  0.3958840500000000   0.2845456800000000  0.7500000000000000  0.7470849300000000   0.7189641300000000  0.0461401600000000  0.1041159500000000   0.7774474000000000  0.5694420499999999  0.9275469100000000   0.7225526000000000  0.0694420500000000  0.4275469100000000   0.2225526000000000  0.4305579500000000  0.0724530900000000   0.9088770700000000  0.5899911300000000  0.1528644700000000   0.9449712500000000  0.7500000000000000  0.5366157600000000   0.0911229300000000  0.4100088700000000  0.8471355300000000   0.3634646900000000  0.2500000000000000  0.7643514800000000   0.8634646900000000  0.2500000000000000  0.7356485200000000   0.6365353100000000  0.7500000000000000  0.2356485200000000   0.1365353100000000  0.7500000000000000  0.2643514800000000vasp-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     1     2 0.000 0.000 0.000