# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ed0a544-e1ca-4bf1-8c56-056e6063263c/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 Lu(BiO2)3 / R-3 (148) / materials id 754693](https://mdr.nims.go.jp/datasets/5892b53d-5c82-4d63-a449-6c6c244cbc76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_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 Lu Bi O   1.0    10.0296594700000004    0.0000000000000000    0.0000000000000000    -5.0148297399999997    8.6859398999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1155555699999997 Lu 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   0.7790525800000000  0.0428200300000000  0.2945716600000000   0.9571799700000000  0.7362325500000000  0.2945716600000000   0.7362325500000000  0.7790525800000000  0.7054283400000000   0.2637674500000000  0.2209474200000000  0.2945716600000000   0.0428200300000000  0.2637674500000000  0.7054283400000000   0.2209474200000000  0.9571799700000000  0.7054283400000000   0.4457192400000000  0.3761533600000000  0.6279049900000000   0.6238466400000000  0.0695658800000000  0.6279049900000000   0.4028992100000000  0.1123859100000000  0.0387616700000000   0.9304341200000000  0.5542807599999999  0.6279049900000000   0.7094867000000000  0.5971007900000000  0.0387616700000000   0.8876140900000000  0.2905133000000000  0.0387616700000000   0.1123859100000000  0.7094867000000000  0.9612383300000000   0.2905133000000000  0.4028992100000000  0.9612383300000000   0.0695658800000000  0.4457192400000000  0.3720950100000000   0.5971007900000000  0.8876140900000000  0.9612383300000000   0.3761533600000000  0.9304341200000000  0.3720950100000000   0.5542807599999999  0.6238466400000000  0.3720950100000000   0.5000108400000001  0.6308291500000001  0.5636859100000000   0.6308291500000001  0.1308183100000000  0.4363140900000000   0.8190828800000001  0.8453647399999999  0.3754924700000000   0.8691816900000000  0.5000108400000001  0.4363140900000000   0.0262818600000000  0.1809171200000000  0.3754924700000000   0.8453647399999999  0.0262818600000000  0.6245075300000000   0.1546352600000000  0.9737181400000000  0.3754924700000000   0.9737181400000000  0.8190828800000001  0.6245075300000000   0.1308183100000000  0.4999891600000000  0.5636859100000000   0.1809171200000000  0.1546352600000000  0.6245075300000000   0.3691708500000000  0.8691816900000000  0.5636859100000000   0.4999891600000000  0.3691708500000000  0.4363140900000000   0.1666775100000000  0.9641624800000000  0.8970192400000000   0.2974958100000000  0.4641516400000000  0.7696474300000000   0.4857495500000000  0.1786980800000000  0.7088258100000000   0.5358483600000000  0.8333441699999999  0.7696474300000000   0.6929485300000000  0.5142504500000000  0.7088258100000000   0.5120314100000001  0.3596151900000000  0.9578408600000000   0.8213019200000000  0.3070514700000000  0.7088258100000000   0.6403848100000000  0.1524162200000000  0.9578408600000000   0.7974849700000000  0.8333224900000000  0.8970192400000000   0.8475837800000000  0.4879685900000000  0.9578408600000000   0.0358375200000000  0.2025150300000000  0.8970192400000000   0.1666558300000000  0.7025041900000000  0.7696474300000000   0.8333441699999999  0.2974958100000000  0.2303525700000000   0.9641624800000000  0.7974849700000000  0.1029807600000000   0.1524162200000000  0.5120314100000001  0.0421591400000000   0.2025150300000000  0.1666775100000000  0.1029807600000000   0.3596151900000000  0.8475837800000000  0.0421591400000000   0.1786980800000000  0.6929485300000000  0.2911741900000000   0.4879685900000000  0.6403848100000000  0.0421591400000000   0.3070514700000000  0.4857495500000000  0.2911741900000000   0.4641516400000000  0.1666558300000000  0.2303525700000000   0.5142504500000000  0.8213019200000000  0.2911741900000000   0.7025041900000000  0.5358483600000000  0.2303525700000000   0.8333224900000000  0.0358375200000000  0.1029807600000000vasp-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