# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc6d91ee-eb51-4347-b384-b16417e6c33d/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 Lu2TeO6 / P321 (150) / materials id 755515](https://mdr.nims.go.jp/datasets/e57ee7c1-99dd-4ddf-8c8a-40138f1caff5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Lu Te O   1.0     8.9111693899999995    0.0000000000000000    0.0000000000000000    -4.4555847000000002    7.7172990700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0248717300000001 Lu Te O   6   3  18Direct   0.3775182900000000  0.3775182900000000  0.5000000000000000   0.7140892000000000  0.7140892000000000  0.0000000000000000   0.6224817100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2859108000000000  0.0000000000000000   0.2859108000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6224817100000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.9977415600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0022584400000000   0.1234998400000000  0.2050705500000000  0.2843430200000000   0.2350860500000000  0.4597621800000000  0.7781795499999999   0.4575767300000000  0.5858834100000000  0.2162066100000000   0.1283066700000000  0.5424232700000000  0.2162066100000000   0.5402378200000000  0.7753238600000000  0.7781795499999999   0.7949294500000000  0.9184293200000000  0.2843430200000000   0.8765001600000000  0.0815706800000000  0.7156569800000000   0.2246761400000000  0.7649139500000000  0.7781795499999999   0.4141165900000000  0.8716933300000000  0.2162066100000000   0.0815706800000000  0.8765001600000000  0.2843430200000000   0.7649139500000000  0.2246761400000000  0.2218204500000000   0.5424232700000000  0.1283066700000000  0.7837933900000000   0.8716933300000000  0.4141165900000000  0.7837933900000000   0.4597621800000000  0.2350860500000000  0.2218204500000000   0.2050705500000000  0.1234998400000000  0.7156569800000000   0.7753238600000000  0.5402378200000000  0.2218204500000000   0.5858834100000000  0.4575767300000000  0.7837933900000000   0.9184293200000000  0.7949294500000000  0.7156569800000000vasp-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     3     4 0.000 0.000 0.000