# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8099ee8a-34b0-4f43-a117-34a24c5e1447/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 LiSi6Bi9O26 / P-3 (147) / materials id 772721](https://mdr.nims.go.jp/datasets/ecd5384d-cfe7-48ae-864a-b7210b32e5a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  18</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  52</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 Si Bi O   1.0     9.5865584599999991    0.0000000200000000    0.0000000000000000    -4.7932792500000003    8.3022031500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9615599300000000 Li Si Bi O   2  12  18  52Direct   0.3333333300000000  0.6666666700000000  0.2511924400000000   0.6666666700000000  0.3333333300000000  0.7488075599999999   0.0309405000000000  0.4059318600000000  0.1297849900000000   0.0222533500000000  0.3998113300000000  0.6280109700000001   0.6001886700000000  0.6224420300000000  0.6280109700000001   0.5940681400000001  0.6250086400000000  0.1297849900000000   0.3775579700000000  0.9777466500000001  0.6280109700000001   0.3749913600000000  0.9690595000000000  0.1297849900000000   0.6250086400000000  0.0309405000000000  0.8702150100000000   0.6224420300000000  0.0222533500000000  0.3719890300000000   0.4059318600000000  0.3749913600000000  0.8702150100000000   0.3998113300000000  0.3775579700000000  0.3719890300000000   0.9690595000000000  0.5940681400000001  0.8702150100000000   0.9777466500000001  0.6001886700000000  0.3719890300000000   0.9896693900000000  0.2305365700000000  0.8730960200000000   0.9911128700000000  0.2313184300000000  0.3737025300000000   0.3333333300000000  0.6666666700000000  0.7585019300000000   0.3333333300000000  0.6666666700000000  0.4820962500000000   0.3333333300000000  0.6666666700000000  0.0159531800000000   0.2408671900000000  0.0103306100000000  0.8730960200000000   0.2402055700000000  0.0088871300000000  0.3737025300000000   0.2305365700000000  0.2408671900000000  0.1269039800000000   0.2313184300000000  0.2402055700000000  0.6262974700000000   0.7694634300000001  0.7591328100000000  0.8730960200000000   0.7686815700000000  0.7597944300000000  0.3737025300000000   0.7597944300000000  0.9911128700000000  0.6262974700000000   0.7591328100000000  0.9896693900000000  0.1269039800000000   0.6666666700000000  0.3333333300000000  0.5179037500000000   0.6666666700000000  0.3333333300000000  0.9840468200000000   0.6666666700000000  0.3333333300000000  0.2414980700000000   0.0088871300000000  0.7686815700000000  0.6262974700000000   0.0103306100000000  0.7694634300000001  0.1269039800000000   0.0670007300000000  0.3040304600000000  0.2119726600000000   0.0824532400000000  0.3272372900000000  0.7164479100000001   0.0952200400000000  0.3522502300000000  0.5341461400000000   0.1066163700000000  0.3648149700000000  0.0338422600000000   0.1360699400000000  0.6017282300000000  0.1433311000000000   0.1193565900000000  0.5963723800000000  0.6385202800000001   0.3421305900000000  0.5030317799999999  0.8778497900000000   0.3208359200000000  0.4931079900000000  0.3726982100000000   0.1722720500000000  0.6791640800000001  0.3726982100000000   0.1609012000000000  0.6578694100000000  0.8778497900000000   0.3982717700000000  0.5343416999999999  0.1433311000000000   0.4036276200000000  0.5229842099999999  0.6385202800000001   0.0000000000000000  0.0000000000000000  0.6237161200000000   0.0000000000000000  0.0000000000000000  0.8837791500000000   0.0000000000000000  0.0000000000000000  0.1162208500000000   0.0000000000000000  0.0000000000000000  0.3762838800000000   0.2581985900000000  0.8933836300000000  0.0338422600000000   0.2447840700000000  0.9175467600000000  0.7164479100000001   0.2570302000000000  0.9047799599999999  0.5341461400000000   0.2370297300000000  0.9329992700000000  0.2119726600000000   0.4969682200000000  0.8390988000000000  0.8778497900000000   0.5068920099999998  0.8277279500000000  0.3726982100000000   0.4656583000000000  0.8639300599999999  0.1433311000000000   0.4770157900000000  0.8806434100000000  0.6385202800000001   0.6351850299999999  0.7418014100000000  0.0338422600000000   0.6477497700000000  0.7429698000000000  0.5341461400000000   0.6727627100000000  0.7552159300000000  0.7164479100000001   0.6959695400000000  0.7629702700000001  0.2119726600000000   0.3648149700000000  0.2581985900000000  0.9661577400000000   0.3040304600000000  0.2370297300000000  0.7880273400000000   0.3522502300000000  0.2570302000000000  0.4658538600000000   0.3272372900000000  0.2447840700000000  0.2835520900000000   0.5343416999999999  0.1360699400000000  0.8566689000000001   0.5229842099999999  0.1193565900000000  0.3614797200000000   0.4931079900000000  0.1722720500000000  0.6273017900000000   0.5030317799999999  0.1609012000000000  0.1221502100000000   0.7429698000000000  0.0952200400000000  0.4658538600000000   0.7552159300000000  0.0824532400000000  0.2835520900000000   0.7418014100000000  0.1066163700000000  0.9661577400000000   0.7629702700000001  0.0670007300000000  0.7880273400000000   0.6017282300000000  0.4656583000000000  0.8566689000000001   0.5963723800000000  0.4770157900000000  0.3614797200000000   0.8277279500000000  0.3208359200000000  0.6273017900000000   0.8390988000000000  0.3421305900000000  0.1221502100000000   0.6791640800000001  0.5068920099999998  0.6273017900000000   0.6578694100000000  0.4969682200000000  0.1221502100000000   0.8639300599999999  0.3982717700000000  0.8566689000000001   0.8806434100000000  0.4036276200000000  0.3614797200000000   0.9047799599999999  0.6477497700000000  0.4658538600000000   0.8933836300000000  0.6351850299999999  0.9661577400000000   0.9329992700000000  0.6959695400000000  0.7880273400000000   0.9175467600000000  0.6727627100000000  0.2835520900000000vasp-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     2     2     1 0.000 0.000 0.000