# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20689f6c-8aba-4f55-8c2f-1a8627c520a4/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 SiB3 / Imma (74) / materials id 569128](https://mdr.nims.go.jp/datasets/b3cabbec-062d-42ff-b038-11ae1a1721e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 Si B   1.0     8.3183726000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5455947000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2033774800000003 Si B  16  48Direct   0.2319453200000000  0.2500000000000000  0.0632481500000000   0.2319453200000000  0.7500000000000000  0.9367518500000001   0.0000000000000000  0.1542139300000000  0.5022380500000000   0.7680546800000000  0.2500000000000000  0.0632481500000000   0.7680546800000000  0.7500000000000000  0.9367518500000001   0.0000000000000000  0.3457860700000000  0.5022380500000000   0.0000000000000000  0.6542139300000001  0.4977619500000000   0.0000000000000000  0.8457860699999999  0.4977619500000000   0.7319453200000000  0.7500000000000000  0.5632481499999999   0.7319453200000000  0.2500000000000000  0.4367518500000000   0.5000000000000000  0.6542139300000001  0.0022380500000000   0.2680546800000000  0.7500000000000000  0.5632481499999999   0.2680546800000000  0.2500000000000000  0.4367518500000000   0.5000000000000000  0.8457860699999999  0.0022380500000000   0.5000000000000000  0.1542139300000000  0.9977619500000000   0.5000000000000000  0.3457860700000000  0.9977619500000000   0.0000000000000000  0.5740591200000000  0.2234073800000000   0.1110215500000000  0.3874575300000000  0.0024898200000000   0.1110215500000000  0.8874575300000000  0.9975101800000000   0.8889784500000000  0.6125424700000000  0.9975101800000000   0.0000000000000000  0.4259408800000000  0.7765926200000000   0.1110215500000000  0.6125424700000000  0.9975101800000000   0.1755509800000000  0.5015020600000000  0.1543217200000000   0.3244490200000000  0.4984979400000000  0.6543217200000000   0.6755509800000000  0.5015020600000000  0.3456782800000000   0.0000000000000000  0.0740591200000000  0.7765926200000000   0.8889784500000000  0.8874575300000000  0.9975101800000000   0.1755509800000000  0.4984979400000000  0.8456782800000000   0.8244490200000000  0.4984979400000000  0.8456782800000000   0.8889784500000000  0.3874575300000000  0.0024898200000000   0.0000000000000000  0.9308443500000000  0.7719838600000000   0.0000000000000000  0.5691556500000000  0.7719838600000000   0.6755509800000000  0.4984979400000000  0.6543217200000000   0.8889784500000000  0.1125424700000000  0.0024898200000000   0.8244490200000000  0.5015020600000000  0.1543217200000000   0.0000000000000000  0.0691556500000000  0.2280161400000000   0.0000000000000000  0.4308443500000000  0.2280161400000000   0.1110215500000000  0.1125424700000000  0.0024898200000000   0.0000000000000000  0.9259408800000000  0.2234073800000000   0.3244490200000000  0.5015020600000000  0.3456782800000000   0.5000000000000000  0.0740591200000000  0.7234073800000000   0.6110215500000000  0.8874575300000000  0.5024898200000000   0.6110215500000000  0.3874575300000000  0.4975101800000000   0.3889784500000000  0.1125424700000000  0.4975101800000000   0.5000000000000000  0.9259408800000000  0.2765926200000000   0.6110215500000000  0.1125424700000000  0.4975101800000000   0.6755509800000000  0.0015020600000000  0.6543217200000000   0.8244490200000000  0.9984979400000000  0.1543217200000000   0.1755509800000000  0.0015020600000000  0.8456782800000000   0.5000000000000000  0.5740591200000000  0.2765926200000000   0.3889784500000000  0.3874575300000000  0.4975101800000000   0.6755509800000000  0.9984979400000000  0.3456782800000000   0.3244490200000000  0.9984979400000000  0.3456782800000000   0.3889784500000000  0.8874575300000000  0.5024898200000000   0.5000000000000000  0.4308443500000000  0.2719838600000000   0.5000000000000000  0.0691556500000000  0.2719838600000000   0.1755509800000000  0.9984979400000000  0.1543217200000000   0.3889784500000000  0.6125424700000000  0.5024898200000000   0.3244490200000000  0.0015020600000000  0.6543217200000000   0.5000000000000000  0.5691556500000000  0.7280161400000000   0.5000000000000000  0.9308443500000000  0.7280161400000000   0.6110215500000000  0.6125424700000000  0.5024898200000000   0.5000000000000000  0.4259408800000000  0.7234073800000000   0.8244490200000000  0.0015020600000000  0.8456782800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3 0.000 0.000 0.000