# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b894b399-715e-4dba-91fb-e6d569628a68/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 Li7BiO6 / R3 (146) / materials id 754060](https://mdr.nims.go.jp/datasets/8cea0e61-cc5d-4aff-a6f7-91855f009a38)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  21</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   3</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  18</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 O   1.0     5.6300948399999999    0.0000000000000000    0.0000000000000000    -2.8150474100000000    4.8758051699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0767306800000007 Li Bi O  21   3  18Direct   0.9528595000000000  0.6732561699999999  0.5498875700000000   0.3224162100000000  0.9393736900000000  0.4492017900000000   0.6169574700000000  0.6775837900000000  0.4492017900000000   0.0000000000000000  0.0000000000000000  0.3479988700000000   0.7203966600000000  0.0471405000000000  0.5498875700000000   0.3267438300000000  0.2796033400000000  0.5498875700000000   0.0606263100000000  0.3830425300000000  0.4492017900000000   0.6195261700000000  0.0065895000000000  0.8832209000000000   0.9890828800000000  0.2727070300000000  0.7825351200000000   0.2836241400000000  0.0109171200000000  0.7825351200000000   0.6666666700000000  0.3333333300000000  0.6813322100000000   0.3870633300000000  0.3804738300000000  0.8832209000000000   0.9934105000000000  0.6129366700000001  0.8832209000000000   0.7272929699999999  0.7163758600000000  0.7825351200000000   0.2861928400000000  0.3399228300000000  0.2165542400000000   0.6557495400000000  0.6060403599999999  0.1158684500000000   0.9502908100000000  0.3442504600000000  0.1158684500000000   0.3333333300000000  0.6666666700000000  0.0146655400000000   0.0537300000000000  0.7138071600000000  0.2165542400000000   0.6600771700000000  0.9462699999999999  0.2165542400000000   0.3939596400000000  0.0497091900000000  0.1158684500000000   0.3333333300000000  0.6666666700000000  0.6649666000000001   0.0000000000000000  0.0000000000000000  0.9982999299999999   0.6666666700000000  0.3333333300000000  0.3316332600000000   0.9516634100000000  0.6591645800000000  0.4165552300000000   0.3449953800000000  0.9692274500000000  0.5789835300000000   0.6242320800000001  0.6550046199999999  0.5789835300000000   0.3408354200000000  0.2924988300000000  0.4165552300000000   0.7075011700000000  0.0483365900000000  0.4165552300000000   0.0307725500000000  0.3757679200000000  0.5789835300000000   0.6183300800000000  0.9924979100000000  0.7498885600000000   0.0116620500000000  0.3025607800000000  0.9123168600000000   0.2908987500000000  0.9883379500000000  0.9123168600000000   0.0075020900000000  0.6258321600000001  0.7498885600000000   0.3741678400000000  0.3816699200000000  0.7498885600000000   0.6974392200000000  0.7091012500000000  0.9123168600000000   0.2849967400000000  0.3258312500000000  0.0832218900000000   0.6783287099999999  0.6358941100000000  0.2456502000000000   0.9575654100000000  0.3216712900000000  0.2456502000000000   0.6741687500000000  0.9591655000000000  0.0832218900000000   0.0408345000000000  0.7150032600000000  0.0832218900000000   0.3641058900000000  0.0424345900000000  0.2456502000000000vasp-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     4     4     1 0.000 0.000 0.000