# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/803b9dad-1437-45f1-a07e-21a3c3e2b2cc/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 B2Se2O7 / P2_12_12_1 (19) / materials id 558521](https://mdr.nims.go.jp/datasets/b7b26971-7bfe-4981-a22b-8d9a59640c74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  56</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 B Se O   1.0     7.5285061999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9248552200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0717599199999999 B Se O   8   8  28Direct   0.0986975600000000  0.4501375100000000  0.3509905100000000   0.0684917100000000  0.4837822000000000  0.8557820400000000   0.9013024400000000  0.9501375100000000  0.1490094900000000   0.5986975600000000  0.0498624900000000  0.6490094900000001   0.4315082900000000  0.5162177999999999  0.3557820400000000   0.9315082900000000  0.9837822000000001  0.6442179600000000   0.5684917100000000  0.0162178000000000  0.1442179600000000   0.4013024400000000  0.5498624900000000  0.8509905100000000   0.5939570800000000  0.3932844600000000  0.6244139500000000   0.0770705100000000  0.6669864999999999  0.5976501300000000   0.9229294900000000  0.1669865000000000  0.9023498700000000   0.4229294900000000  0.3330135000000000  0.0976501300000000   0.4060429200000000  0.8932844600000001  0.8755860500000000   0.9060429200000000  0.6067155399999999  0.1244139500000000   0.5770705100000000  0.8330135000000000  0.4023498700000000   0.0939570800000000  0.1067155400000000  0.3755860500000000   0.9984586400000000  0.9969705900000000  0.8001207800000000   0.5127692300000000  0.7002227800000000  0.8885180800000000   0.9088701000000000  0.5360747200000000  0.9448496900000000   0.4158409700000000  0.5120739600000002  0.6894623300000000   0.9158409700000000  0.9879260399999999  0.3105376700000000   0.2207423700000000  0.5823905200000000  0.8861406600000000   0.0911299000000000  0.0360747200000000  0.5551503099999999   0.9872307700000000  0.2997772200000000  0.3885180800000000   0.4088701000000000  0.9639252800000000  0.0551503100000000   0.0100611900000000  0.5952418400000000  0.4264099100000000   0.4872307700000000  0.2002227800000000  0.6114819200000000   0.5100611900000001  0.9047581600000000  0.5735900899999999   0.9899388099999999  0.0952418400000000  0.0735900900000000   0.0841590300000000  0.4879260400000000  0.1894623300000000   0.0127692300000000  0.7997772200000000  0.1114819200000000   0.1048112100000000  0.3008834500000000  0.8824482400000000   0.5911299000000000  0.4639252800000000  0.4448496900000000   0.4899388100000000  0.4047581600000000  0.9264099100000001   0.5841590300000000  0.0120739600000000  0.8105376700000000   0.0015413600000000  0.4969705900000000  0.6998792200000000   0.2792576300000000  0.4176094800000000  0.3861406600000000   0.8951887900000000  0.8008834499999999  0.6175517600000000   0.7207423700000000  0.9176094800000000  0.1138593400000000   0.5015413600000000  0.0030294100000000  0.3001207800000000   0.7792576300000000  0.0823905200000000  0.6138593400000000   0.4984586400000000  0.5030294100000000  0.1998792200000000   0.6048112100000000  0.1991165500000000  0.1175517600000000   0.3951887900000000  0.6991165500000001  0.3824482400000000vasp-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     2     2 0.000 0.000 0.000