# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ee558bc-1946-4192-9241-4775a791581d/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 Er(BiO2)3 / R-3 (148) / materials id 754989](https://mdr.nims.go.jp/datasets/d9888272-fea7-49bb-9c56-1af147133c13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  18</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  36</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 Bi O   1.0    10.0452367700000007    0.0000000000000000    0.0000000000000000    -5.0226183899999999    8.6994302300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2342752800000003 Er Bi O   6  18  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.2216420600000000  0.2636697900000000  0.7065464299999999   0.0420277400000000  0.7783579400000000  0.7065464299999999   0.2636697900000000  0.0420277400000000  0.2934535700000000   0.7363302100000000  0.9579722600000000  0.7065464299999999   0.9579722600000000  0.2216420600000000  0.2934535700000000   0.7783579400000000  0.7363302100000000  0.2934535700000000   0.8883087199999999  0.5970031200000000  0.0398797600000000   0.7086944100000000  0.1116912800000000  0.0398797600000000   0.9303364600000000  0.3753610800000000  0.6267868999999999   0.4029968800000000  0.2913055900000000  0.0398797600000000   0.6246389200000000  0.5549753900000001  0.6267868999999999   0.4450246100000000  0.0696635400000000  0.6267868999999999   0.5549753900000001  0.9303364600000000  0.3732131000000000   0.3753610800000000  0.4450246100000000  0.3732131000000000   0.5970031200000000  0.7086944100000000  0.9601202400000000   0.0696635400000000  0.6246389200000000  0.3732131000000000   0.2913055900000000  0.8883087199999999  0.9601202400000000   0.1116912800000000  0.4029968800000000  0.9601202400000000   0.4954991500000000  0.1287415200000000  0.4364537300000000   0.3667576400000000  0.4954991500000000  0.5635462700000000   0.1823105400000000  0.0272330300000000  0.6268013299999999   0.1287415200000000  0.6332423600000000  0.5635462700000000   0.9727669700000000  0.1550775000000000  0.6268013299999999   0.1550775000000000  0.1823105400000000  0.3731986700000000   0.8449225000000000  0.8176894600000000  0.6268013299999999   0.0272330300000000  0.8449225000000000  0.3731986700000000   0.8712584800000001  0.3667576400000000  0.4364537300000000   0.8176894600000000  0.9727669700000000  0.3731986700000000   0.6332423600000000  0.5045008500000000  0.4364537300000000   0.5045008500000000  0.8712584800000001  0.5635462700000000   0.1621658200000000  0.4620748500000000  0.7697870700000000   0.0334243000000000  0.8288324900000000  0.8968796000000000   0.8489772000000000  0.3605663700000000  0.9601346600000000   0.7954081800000000  0.9665757000000000  0.8968796000000000   0.6394336300000000  0.4884108400000000  0.9601346600000000   0.8217441700000000  0.5156438700000000  0.7065320100000000   0.5115891600000000  0.1510228000000000  0.9601346600000000   0.6938997000000000  0.1782558300000000  0.7065320100000000   0.5379251500000000  0.7000909700000000  0.7697870700000000   0.4843561300000000  0.3061003000000000  0.7065320100000000   0.2999090300000000  0.8378341800000000  0.7697870700000000   0.1711675100000000  0.2045918200000000  0.8968796000000000   0.8288324900000000  0.7954081800000000  0.1031204000000000   0.7000909700000000  0.1621658200000000  0.2302129300000000   0.5156438700000000  0.6938997000000000  0.2934679900000000   0.4620748500000000  0.2999090300000000  0.2302129300000000   0.3061003000000000  0.8217441700000000  0.2934679900000000   0.4884108400000000  0.8489772000000000  0.0398653400000000   0.1782558300000000  0.4843561300000000  0.2934679900000000   0.3605663700000000  0.5115891600000000  0.0398653400000000   0.2045918200000000  0.0334243000000000  0.1031204000000000   0.1510228000000000  0.6394336300000000  0.0398653400000000   0.9665757000000000  0.1711675100000000  0.1031204000000000   0.8378341800000000  0.5379251500000000  0.2302129300000000vasp-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     2     2 0.000 0.000 0.000