# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1adf114d-0fd3-478b-b11b-4339160324f9/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 Dy4(B2O5)3 / C2/c (15) / materials id 18108](https://mdr.nims.go.jp/datasets/8c81bdab-11b7-4aeb-8214-f19c7659ac4b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_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 Dy   1.0    11.6440242900000008    0.0000000000000000   -0.0002474100000000     0.0000000000000000    4.3551879900000001    0.0000000000000000    -2.1254872100000002    0.0000000000000000   18.5734106499999996 B O Dy  24  60  16Direct   0.8310419900000000  0.8101404900000000  0.0254933600000000   0.6689580100000000  0.3101404900000000  0.4745066400000000   0.6689580100000000  0.6898595100000000  0.9745066400000000   0.8310419900000000  0.1898595100000000  0.5254933600000000   0.9321466600000000  0.2693370900000000  0.3054689900000000   0.5678533400000000  0.7693370900000001  0.1945310100000000   0.5678533400000000  0.2306629100000000  0.6945310099999999   0.9321466600000000  0.7306629099999999  0.8054689900000001   0.5959059000000000  0.2044129800000000  0.9127203500000000   0.9040941000000000  0.7044129800000001  0.5872796499999999   0.9040941000000000  0.2955870200000000  0.0872796500000000   0.5959059000000000  0.7955870200000000  0.4127203500000000   0.3310419900000000  0.3101404900000000  0.0254933600000000   0.1689580100000000  0.8101404900000000  0.4745066400000000   0.1689580100000000  0.1898595100000000  0.9745066400000000   0.3310419900000000  0.6898595100000000  0.5254933600000000   0.4321466600000000  0.7693370900000001  0.3054689900000000   0.0678533400000000  0.2693370900000000  0.1945310100000000   0.0678533400000000  0.7306629099999999  0.6945310099999999   0.4321466600000000  0.2306629100000000  0.8054689900000001   0.0959059000000000  0.7044129800000001  0.9127203500000000   0.4040941000000000  0.2044129800000000  0.5872796499999999   0.4040941000000000  0.7955870200000000  0.0872796500000000   0.0959059000000000  0.2955870200000000  0.4127203500000000   0.6789791600000000  0.2380915700000000  0.8604992800000000   0.8210208400000000  0.2619084300000000  0.1395007200000000   0.7096841700000001  0.2040043100000000  0.5501456800000000   0.7903158299999999  0.7040043100000000  0.9498543200000000   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0.6209495000000000   0.4850322100000000  0.3254205400000000  0.8790505000000000   0.1789791600000000  0.2619084300000000  0.3604992800000000   0.0149677900000000  0.1745794600000000  0.1209495000000000   0.4352171700000000  0.9022063600000000  0.8028821600000000   0.0647828300000000  0.4022063600000000  0.6971178400000000   0.0647828300000000  0.5977936400000000  0.1971178400000000   0.4352171700000000  0.0977936400000000  0.3028821600000000   0.4164561700000000  0.8711219400000000  0.5701233700000000   0.0835438300000000  0.3711219400000000  0.9298766300000000   0.0835438300000000  0.6288780600000000  0.4298766300000000   0.4164561700000000  0.1288780600000000  0.0701233700000000   0.1279573400000000  0.1230908600000000  0.4794452500000000   0.3720426600000000  0.6230908600000000  0.0205547500000000   0.3720426600000000  0.3769091400000000  0.5205547500000001   0.1279573400000000  0.8769091400000000  0.9794452500000000   0.1817911600000000  0.8711657300000000  0.7038098300000000   0.3182088400000000  0.3711657300000000  0.7961901700000000   0.3182088400000000  0.6288342700000000  0.2961901700000000   0.1817911600000000  0.1288342700000000  0.2038098300000000   0.0000000000000000  0.1291868700000000  0.2500000000000000   0.0000000000000000  0.8708131299999999  0.7500000000000000   0.4850322100000000  0.6745794600000000  0.3790505000000000   0.3210208400000000  0.2380915700000000  0.6395007200000000   0.6348840200000000  0.2970104700000000  0.0997016100000000   0.8651159800000000  0.7970104700000000  0.4002983900000000   0.8651159800000000  0.2029895300000000  0.9002983900000000   0.6348840200000000  0.7029895300000000  0.5997016100000000   0.8632219300000000  0.7858789700000000  0.1959949200000000   0.6367780700000000  0.2858789700000000  0.3040050800000000   0.6367780700000000  0.7141210300000000  0.8040050800000000   0.8632219300000000  0.2141210300000000  0.6959949200000000   0.1348840200000000  0.7970104700000000  0.0997016100000000   0.3651159800000000  0.2970104700000000  0.4002983900000000   0.3651159800000000  0.7029895300000000  0.9002983900000000   0.1348840200000000  0.2029895300000000  0.5997016100000000   0.3632219300000000  0.2858789700000000  0.1959949200000000   0.1367780700000000  0.7858789700000000  0.3040050800000000   0.1367780700000000  0.2141210300000000  0.8040050800000000   0.3632219300000000  0.7141210300000000  0.6959949200000000vasp-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     5     1 0.000 0.000 0.000