# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1c33c7e6-0ebf-4389-91c2-569d0bb51ebf/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 Lu3Sb5O12 / I-43m (217) / materials id 768483](https://mdr.nims.go.jp/datasets/21fa46e4-4c5f-458c-a096-a687da83afa1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  20</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</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 Sb O   1.0    10.5525549400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5525549400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5525549400000003 Lu Sb O  12  20  48Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7382302500000000  0.2617697500000000  0.2617697500000000   0.0000000000000000  0.2802893300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2802893300000000   0.0000000000000000  0.7197106700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7197106700000000   0.2617697500000000  0.7382302500000000  0.2617697500000000   0.2617697500000000  0.2617697500000000  0.7382302500000000   0.2382302500000000  0.2382302500000000  0.2382302500000000   0.2802893300000000  0.0000000000000000  0.0000000000000000   0.7197106700000000  0.0000000000000000  0.0000000000000000   0.2382302500000000  0.7617697500000000  0.7617697500000000   0.5000000000000000  0.7802893300000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7802893300000000   0.5000000000000000  0.2197106700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2197106700000000   0.7617697500000000  0.2382302500000000  0.7617697500000000   0.7617697500000000  0.7617697500000000  0.2382302500000000   0.7382302500000000  0.7382302500000000  0.7382302500000000   0.7802893300000000  0.5000000000000000  0.5000000000000000   0.2197106700000000  0.5000000000000000  0.5000000000000000   0.8609010600000000  0.3437322100000000  0.1390989400000000   0.8609010600000000  0.1390989400000000  0.3437322100000000   0.8967708200000000  0.1032291800000000  0.6017963399999999   0.8967708200000000  0.6017963399999999  0.1032291800000000   0.8982036600000000  0.3967708200000000  0.3967708200000000   0.1032291800000000  0.1032291800000000  0.3982036600000000   0.1032291800000000  0.3982036600000000  0.1032291800000000   0.1032291800000000  0.8967708200000000  0.6017963399999999   0.1032291800000000  0.6017963399999999  0.8967708200000000   0.1562677900000000  0.3609010600000000  0.3609010600000000   0.1390989400000000  0.6562677900000000  0.1390989400000000   0.1390989400000000  0.1390989400000000  0.6562677900000000   0.1390989400000000  0.8609010600000000  0.3437322100000000   0.1390989400000000  0.3437322100000000  0.8609010600000000   0.3609010600000000  0.1562677900000000  0.3609010600000000   0.3609010600000000  0.3609010600000000  0.1562677900000000   0.3437322100000000  0.8609010600000000  0.1390989400000000   0.3437322100000000  0.1390989400000000  0.8609010600000000   0.3967708200000000  0.8982036600000000  0.3967708200000000   0.3967708200000000  0.3967708200000000  0.8982036600000000   0.3982036600000000  0.1032291800000000  0.1032291800000000   0.6017963399999999  0.8967708200000000  0.1032291800000000   0.6017963399999999  0.1032291800000000  0.8967708200000000   0.6562677900000000  0.1390989400000000  0.1390989400000000   0.3609010600000000  0.8437322100000000  0.6390989400000000   0.3609010600000000  0.6390989400000000  0.8437322100000000   0.3967708200000000  0.6032291800000000  0.1017963400000000   0.3967708200000000  0.1017963400000000  0.6032291800000000   0.3982036600000000  0.8967708200000000  0.8967708200000000   0.6032291800000000  0.6032291800000000  0.8982036600000000   0.6032291800000000  0.8982036600000000  0.6032291800000000   0.6032291800000000  0.3967708200000000  0.1017963400000000   0.6032291800000000  0.1017963400000000  0.3967708200000000   0.6562677900000000  0.8609010600000000  0.8609010600000000   0.6390989400000000  0.1562677900000000  0.6390989400000000   0.6390989400000000  0.6390989400000000  0.1562677900000000   0.6390989400000000  0.3609010600000000  0.8437322100000000   0.6390989400000000  0.8437322100000000  0.3609010600000000   0.8609010600000000  0.6562677900000000  0.8609010600000000   0.8609010600000000  0.8609010600000000  0.6562677900000000   0.8437322100000000  0.3609010600000000  0.6390989400000000   0.8437322100000000  0.6390989400000000  0.3609010600000000   0.8967708200000000  0.3982036600000000  0.8967708200000000   0.8967708200000000  0.8967708200000000  0.3982036600000000   0.8982036600000000  0.6032291800000000  0.6032291800000000   0.1017963400000000  0.3967708200000000  0.6032291800000000   0.1017963400000000  0.6032291800000000  0.3967708200000000   0.1562677900000000  0.6390989400000000  0.6390989400000000vasp-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