# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be9dd807-a621-4289-98af-67f5c21a6148/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 La(BO2)3 / P2_1/c (14) / materials id 561154](https://mdr.nims.go.jp/datasets/00d66d15-1b4d-4e20-963d-0014bc425235)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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 La B O   1.0     4.2305137500000001    0.0000000000000000   -0.0010469800000000     0.0000000000000000   11.7344724100000004    0.0000000000000000    -0.1548987600000000    0.0000000000000000    7.2713169500000001 La B O   4  12  24Direct   0.7197557200000000  0.6225268800000000  0.8817123200000000   0.2802442800000000  0.3774731200000000  0.1182876800000000   0.2802442800000000  0.1225268800000000  0.6182876800000000   0.7197557200000000  0.8774731200000000  0.3817123200000000   0.1755743300000000  0.8336487800000000  0.7121124400000001   0.8244256700000000  0.1663512200000000  0.2878875600000000   0.3073564400000000  0.4059360800000000  0.6262599500000000   0.8244256700000000  0.3336487800000000  0.7878875599999999   0.8118363700000000  0.3786175800000000  0.4253876600000000   0.1881636300000000  0.8786175800000000  0.0746123400000000   0.6926435600000000  0.9059360800000000  0.8737400500000000   0.1755743300000000  0.6663512200000000  0.2121124400000000   0.1881636300000000  0.6213824200000000  0.5746123400000001   0.8118363700000000  0.1213824200000000  0.9253876599999999   0.6926435600000000  0.5940639200000000  0.3737400500000000   0.3073564400000000  0.0940639200000000  0.1262599500000000   0.6554124100000001  0.3731695000000000  0.6097419200000000   0.7198976400000000  0.2846682800000000  0.3049990700000000   0.7511380900000000  0.0903498200000000  0.4377003700000000   0.2945592600000000  0.9762700300000000  0.1841023400000000   0.2488619100000000  0.5903498200000000  0.0622996300000000   0.1529659700000000  0.3802561500000000  0.4517818200000000   0.3445875900000000  0.8731694999999999  0.8902580800000000   0.2801023600000000  0.7846682800000000  0.1950009300000000   0.7054407400000000  0.0237299700000000  0.8158976600000000   0.6554124100000001  0.1268305000000000  0.1097419200000000   0.1701145300000000  0.1692332600000000  0.2637441300000000   0.2945592600000000  0.5237299700000000  0.6841023399999999   0.8298854700000000  0.6692332599999999  0.2362558700000000   0.7054407400000000  0.4762700300000000  0.3158976600000000   0.8470340300000000  0.8802561500000000  0.0482181800000000   0.8298854700000000  0.8307667400000001  0.7362558699999999   0.7511380900000000  0.4096501800000000  0.9377003699999999   0.2801023600000000  0.7153317200000000  0.6950009300000000   0.3445875900000000  0.6268305000000001  0.3902580800000000   0.7198976400000000  0.2153317200000000  0.8049990700000000   0.1529659700000000  0.1197438500000000  0.9517818200000000   0.2488619100000000  0.9096501800000000  0.5622996300000001   0.1701145300000000  0.3307667400000000  0.7637441300000000   0.8470340300000000  0.6197438500000000  0.5482181800000000vasp-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     5     2     3 0.000 0.000 0.000