# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2b9e18f-5504-4b0f-b37d-c5e54057c813/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 LiSiB6 / Cmce (64) / materials id 973391](https://mdr.nims.go.jp/datasets/14dd939a-1213-448c-bc38-d4c690b2f9f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</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 = 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 Si B   1.0     6.0776724000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9615037500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4026881499999995 Li Si B   8   8  48Direct   0.5000000000000000  0.1740325500000000  0.6597978400000000   0.0000000000000000  0.1740325500000000  0.8402021600000000   0.5000000000000000  0.3259674500000000  0.1597978400000000   0.0000000000000000  0.3259674500000000  0.3402021600000000   0.0000000000000000  0.6740325500000000  0.6597978400000000   0.5000000000000000  0.6740325500000000  0.8402021600000000   0.0000000000000000  0.8259674500000000  0.1597978400000000   0.5000000000000000  0.8259674500000000  0.3402021600000000   0.0000000000000000  0.3337505100000000  0.6209680399999999   0.5000000000000000  0.3337505100000000  0.8790319600000001   0.0000000000000000  0.1662494900000000  0.1209680400000000   0.5000000000000000  0.1662494900000000  0.3790319600000000   0.5000000000000000  0.8337505100000000  0.6209680399999999   0.0000000000000000  0.8337505100000000  0.8790319600000001   0.5000000000000000  0.6662494900000000  0.1209680400000000   0.0000000000000000  0.6662494900000000  0.3790319600000000   0.7347417900000000  0.4208480900000000  0.5313142000000000   0.2652582100000000  0.4208480900000000  0.5313142000000000   0.0000000000000000  0.1517432100000000  0.5562736200000000   0.5000000000000000  0.3991682100000000  0.6502529400000000   0.1589169400000000  0.0391486800000000  0.6658961700000000   0.8410830600000000  0.0391486800000000  0.6658961700000000   0.3410830600000000  0.0391486800000000  0.8341038300000000   0.6589169400000000  0.0391486800000000  0.8341038300000000   0.0000000000000000  0.3991682100000000  0.8497470600000000   0.5000000000000000  0.1517432100000000  0.9437263800000000   0.7652582100000000  0.4208480900000000  0.9686858000000000   0.2347417900000000  0.4208480900000000  0.9686858000000000   0.2652582100000000  0.0791519100000000  0.0313142000000000   0.7347417900000000  0.0791519100000000  0.0313142000000000   0.0000000000000000  0.3482567900000000  0.0562736200000000   0.5000000000000000  0.1008317900000000  0.1502529400000000   0.8410830600000000  0.4608513200000000  0.1658961700000000   0.1589169400000000  0.4608513200000000  0.1658961700000000   0.6589169400000000  0.4608513200000000  0.3341038300000000   0.3410830600000000  0.4608513200000000  0.3341038300000000   0.0000000000000000  0.1008317900000000  0.3497470600000000   0.5000000000000000  0.3482567900000000  0.4437263800000000   0.2347417900000000  0.0791519100000000  0.4686858000000000   0.7652582100000000  0.0791519100000000  0.4686858000000000   0.2347417900000000  0.9208480900000000  0.5313142000000000   0.7652582100000000  0.9208480900000000  0.5313142000000000   0.5000000000000000  0.6517432100000000  0.5562736200000000   0.0000000000000000  0.8991682100000000  0.6502529400000000   0.6589169400000000  0.5391486800000000  0.6658961700000000   0.3410830600000000  0.5391486800000000  0.6658961700000000   0.8410830600000000  0.5391486800000000  0.8341038300000000   0.1589169400000000  0.5391486800000000  0.8341038300000000   0.5000000000000000  0.8991682100000000  0.8497470600000000   0.0000000000000000  0.6517432100000000  0.9437263800000000   0.2652582100000000  0.9208480900000000  0.9686858000000000   0.7347417900000000  0.9208480900000000  0.9686858000000000   0.7652582100000000  0.5791519100000000  0.0313142000000000   0.2347417900000000  0.5791519100000000  0.0313142000000000   0.5000000000000000  0.8482567900000000  0.0562736200000000   0.0000000000000000  0.6008317900000000  0.1502529400000000   0.3410830600000000  0.9608513200000000  0.1658961700000000   0.6589169400000000  0.9608513200000000  0.1658961700000000   0.1589169400000000  0.9608513200000000  0.3341038300000000   0.8410830600000000  0.9608513200000000  0.3341038300000000   0.5000000000000000  0.6008317900000000  0.3497470600000000   0.0000000000000000  0.8482567900000000  0.4437263800000000   0.7347417900000000  0.5791519100000000  0.4686858000000000   0.2652582100000000  0.5791519100000000  0.4686858000000000vasp-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     2     2 0.000 0.000 0.000