# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a06ac9df-dc2f-4cb0-bdd4-3709d202390e/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 Er2B2Cl2O5 / Pbam (55) / materials id 556986](https://mdr.nims.go.jp/datasets/304cc7bb-0631-48d1-bbc5-445837a3cb64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  40</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 Er B Cl O   1.0     9.9891338800000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7386730799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2126079900000004 Er B Cl O   8   8   8  20Direct   0.5299054600000002  0.1209265400000000  0.5000000000000000   0.9700945399999999  0.6209265400000000  0.5000000000000000   0.4303077700000000  0.3913154400000000  0.5000000000000000   0.0696922300000000  0.8913154400000000  0.5000000000000000   0.4700945400000000  0.8790734600000000  0.5000000000000000   0.9303077700000000  0.1086845600000000  0.5000000000000000   0.0299054600000000  0.3790734600000000  0.5000000000000000   0.5696922300000000  0.6086845599999999  0.5000000000000000   0.3025540500000000  0.7334850200000000  0.5000000000000000   0.2557531000000000  0.0656598900000000  0.5000000000000000   0.7442469000000000  0.9343401099999999  0.5000000000000000   0.1974459500000000  0.2334850200000000  0.5000000000000000   0.7557531000000000  0.4343401100000000  0.5000000000000000   0.2442469000000000  0.5656598900000001  0.5000000000000000   0.6974459500000000  0.2665149800000000  0.5000000000000000   0.8025540500000000  0.7665149800000000  0.5000000000000000   0.4141914400000000  0.3896236100000000  0.0000000000000000   0.0090125000000000  0.3688214000000000  0.0000000000000000   0.9141914400000000  0.1103763900000000  0.0000000000000000   0.5090125000000000  0.1311786000000000  0.0000000000000000   0.4909875000000000  0.8688214000000000  0.0000000000000000   0.5858085600000000  0.6103763900000000  0.0000000000000000   0.0858085600000000  0.8896236100000000  0.0000000000000000   0.9909875000000000  0.6311785999999999  0.0000000000000000   0.8672999500000000  0.4879853100000000  0.5000000000000000   0.2424884400000000  0.3207510900000000  0.5000000000000000   0.7883871700000000  0.3398104700000000  0.5000000000000000   0.5613999300000000  0.2756264900000000  0.5000000000000000   0.9386000700000000  0.7756264900000001  0.5000000000000000   0.0613999300000000  0.2243735100000000  0.5000000000000000   0.7116128300000000  0.8398104700000000  0.5000000000000000   0.1327000500000000  0.5120146900000000  0.5000000000000000   0.7424884400000000  0.1792489100000000  0.5000000000000000   0.2116128300000000  0.6601895300000000  0.5000000000000000   0.2575115600000000  0.8207510900000000  0.5000000000000000   0.6275869900000000  0.4635401400000000  0.5000000000000000   0.7575115600000000  0.6792489100000000  0.5000000000000000   0.3724130100000000  0.5364598600000000  0.5000000000000000   0.2883871700000000  0.1601895300000000  0.5000000000000000   0.1275869900000000  0.0364598600000000  0.5000000000000000   0.6327000500000000  0.9879853100000000  0.5000000000000000   0.3672999500000000  0.0120146900000000  0.5000000000000000   0.8724130100000000  0.9635401400000000  0.5000000000000000   0.4386000700000000  0.7243735099999999  0.5000000000000000vasp-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     1     4 0.000 0.000 0.000