# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6643b82e-5ea1-400f-a7fa-8f9824236fff/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 Li3Bi(BO3)2 / P2_1/c (14) / materials id 768820](https://mdr.nims.go.jp/datasets/287dabb6-347f-4964-8208-afaa26b13dc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</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 = 648.744200     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 Li Bi B O   1.0     8.9224006100000004    0.0000000000000000    0.0053228000000000     0.0000000000000000    6.3857765400000002    0.0000000000000000    -4.6794352600000000    0.0000000000000000    9.0362204599999991 Li Bi B O  12   4   8  24Direct   0.3910274300000000  0.2567175200000000  0.5226044599999999   0.2956797200000000  0.5596308800000001  0.3314646500000000   0.6089725699999999  0.7567175200000000  0.9773955400000000   0.1584742300000000  0.7761122800000000  0.4516691700000000   0.2956797200000000  0.9403691199999999  0.8314646500000000   0.8415257700000001  0.2761122800000000  0.0483308300000000   0.1584742300000000  0.7238877200000000  0.9516691700000000   0.7043202800000000  0.0596308800000000  0.1685353500000000   0.8415257700000001  0.2238877200000000  0.5483308300000000   0.3910274300000000  0.2432824800000000  0.0226044600000000   0.7043202800000000  0.4403691200000000  0.6685353500000000   0.6089725699999999  0.7432824800000000  0.4773955400000000   0.1887228800000000  0.0244819600000000  0.2006380500000000   0.1887228800000000  0.4755180400000000  0.7006380500000000   0.8112771200000000  0.5244819600000000  0.2993619500000000   0.8112771200000000  0.9755180400000000  0.7993619500000000   0.5416069400000000  0.1675427500000000  0.8272751800000000   0.4583930600000000  0.6675427500000000  0.6727248200000000   0.9508138400000000  0.6634416800000000  0.1070410300000000   0.0491861600000000  0.1634416800000000  0.3929589700000000   0.9508138400000000  0.8365583200000000  0.6070410300000000   0.0491861600000000  0.3365583200000000  0.8929589700000000   0.5416069400000000  0.3324572500000000  0.3272751800000000   0.4583930600000000  0.8324572500000000  0.1727248200000000   0.6119848999999999  0.7127106500000000  0.6774254399999999   0.5823377700000000  0.2161911900000000  0.7142444800000001   0.6640980100000000  0.0620005000000000  0.9502304800000000   0.3359019900000000  0.5620005000000000  0.5497695200000000   0.4176622300000000  0.7161911900000000  0.7857555200000000   0.9924461999999999  0.7715889200000000  0.0109747200000000   0.2032320300000000  0.0654145800000000  0.4407050200000000   0.3880151000000000  0.2127106500000000  0.8225745600000001   0.0654300100000000  0.6659844900000000  0.2560832000000000   0.9345699900000000  0.1659844900000000  0.2439168000000000   0.7967679700000000  0.5654145800000000  0.0592949800000000   0.0075538000000000  0.2715889200000000  0.4890252800000000   0.9924461999999999  0.7284110800000000  0.5109747200000000   0.2032320300000000  0.4345854200000000  0.9407050200000000   0.0654300100000000  0.8340155100000000  0.7560832000000000   0.9345699900000000  0.3340155100000000  0.7439168000000000   0.6119848999999999  0.7872893500000000  0.1774254400000000   0.7967679700000000  0.9345854200000000  0.5592949800000000   0.0075538000000000  0.2284110800000000  0.9890252800000000   0.5823377700000000  0.2838088100000000  0.2142444800000000   0.6640980100000000  0.4379995000000000  0.4502304800000000   0.3359019900000000  0.9379995000000000  0.0497695200000000   0.4176622300000000  0.7838088100000000  0.2857555200000000   0.3880151000000000  0.2872893500000000  0.3225745600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000