# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ee1863b-bbdf-42e8-b46c-10d841ca020e/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 LaSb5O12 / R-3m (166) / materials id 31419](https://mdr.nims.go.jp/datasets/cdfd2a1f-6025-465d-ab22-ad83a8099c28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  15</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   3</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 O Sb La   1.0     7.3082712799999996    0.0000000000000000    0.0000000000000000    -3.6541356399999998    6.3291485900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4619615400000008 O Sb La  36  15   3Direct   0.7352013500000000  0.8676006800000000  0.2153932300000000   0.1323993200000000  0.8676006800000000  0.2153932300000000   0.1323993200000000  0.2647986500000000  0.2153932300000000   0.9314653200000000  0.4657326500000000  0.1179401000000000   0.5342673499999999  0.4657326500000000  0.1179401000000000   0.5342673499999999  0.0685346800000000  0.1179401000000000   0.4592549900000000  0.5407450100000000  0.2984500000000000   0.0814900300000000  0.5407450100000000  0.2984500000000000   0.4592549900000000  0.9185099700000000  0.2984500000000000   0.5851766400000000  0.7925883200000000  0.0348833400000000   0.2074116800000000  0.4148233600000000  0.0348833400000000   0.2074116800000000  0.7925883200000000  0.0348833400000000   0.4018680100000000  0.2009340100000000  0.5487265700000000   0.7990659900000000  0.2009340100000000  0.5487265700000000   0.7990659900000000  0.5981319899999999  0.5487265700000000   0.5981319899999999  0.7990659900000000  0.4512734300000000   0.2009340100000000  0.7990659900000000  0.4512734300000000   0.2009340100000000  0.4018680100000000  0.4512734300000000   0.1259216600000000  0.8740783400000001  0.6317833300000000   0.7481567000000000  0.8740783400000001  0.6317833300000000   0.1259216600000000  0.2518433000000000  0.6317833300000000   0.2518433000000000  0.1259216600000000  0.3682166700000000   0.8740783400000001  0.7481567000000000  0.3682166700000000   0.8740783400000001  0.1259216600000000  0.3682166700000000   0.0685346800000000  0.5342673499999999  0.8820599000000000   0.4657326500000000  0.5342673499999999  0.8820599000000000   0.4657326500000000  0.9314653200000000  0.8820599000000000   0.2647986500000000  0.1323993200000000  0.7846067700000000   0.8676006800000000  0.1323993200000000  0.7846067700000000   0.8676006800000000  0.7352013500000000  0.7846067700000000   0.7925883200000000  0.2074116800000000  0.9651166600000000   0.4148233600000000  0.2074116800000000  0.9651166600000000   0.7925883200000000  0.5851766400000000  0.9651166600000000   0.9185099700000000  0.4592549900000000  0.7015500000000000   0.5407450100000000  0.0814900300000000  0.7015500000000000   0.5407450100000000  0.4592549900000000  0.7015500000000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.8168891700000001   0.3333333300000000  0.6666666700000000  0.5164441700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.1502225000000000   0.0000000000000000  0.0000000000000000  0.8497775000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4835558300000000   0.6666666700000000  0.3333333300000000  0.1831108300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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     1 0.000 0.000 0.000