# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9f45094-d371-4f45-bfee-a1c8932e3b4d/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 Li9Bi3P8O29 / P-3c1 (165) / materials id 585305](https://mdr.nims.go.jp/datasets/b2226e7c-ee70-4fd7-bc79-dac569c43d96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  58</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 P O   1.0    10.1740975799999998    0.0000000000000000    0.0000000000000000    -5.0870487899999999    8.8110269700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9844924099999997 Li Bi P O  18   6  16  58Direct   0.8920990700000000  0.6711480000000001  0.9392780800000000   0.1079009300000000  0.7790489300000000  0.5607219200000000   0.7790489300000000  0.1079009300000000  0.9392780800000000   0.8920990700000000  0.2209510700000000  0.4392780800000000   0.7790489300000000  0.6711480000000001  0.4392780800000000   0.1079009300000000  0.3288520000000000  0.0607219200000000   0.3333333300000000  0.6666666700000000  0.3787186600000000   0.6666666700000000  0.3333333300000000  0.6212813400000000   0.6711480000000001  0.7790489300000000  0.0607219200000000   0.6711480000000001  0.8920990700000000  0.5607219200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3288520000000000  0.1079009300000000  0.4392780800000000   0.3333333300000000  0.6666666700000000  0.8787186600000000   0.3288520000000000  0.2209510700000000  0.9392780800000000   0.6666666700000000  0.3333333300000000  0.1212813400000000   0.2209510700000000  0.3288520000000000  0.5607219200000000   0.2209510700000000  0.8920990700000000  0.0607219200000000   0.0000000000000000  0.4397344300000000  0.2500000000000000   0.5602655700000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5602655700000000  0.7500000000000000   0.4397344300000000  0.0000000000000000  0.2500000000000000   0.4397344300000000  0.4397344300000000  0.7500000000000000   0.5602655700000000  0.5602655700000000  0.2500000000000000   0.2131400600000000  0.3038222700000000  0.3468809800000000   0.6666666700000000  0.3333333300000000  0.3884842300000000   0.3038222700000000  0.2131400600000000  0.1531190200000000   0.3333333300000000  0.6666666700000000  0.6115157700000000   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0.1334008700000000  0.1570699000000000   0.2935541700000000  0.0575090700000000  0.1528822400000000   0.7914468100000001  0.4919558100000000  0.8500106600000000   0.7914468100000001  0.2994910000000000  0.3500106600000000   0.3381263300000000  0.4715272000000000  0.3429301000000000   0.2176081900000000  0.9948777500000000  0.5672257199999999   0.0051222500000000  0.7823918100000000  0.0672257200000000   0.5080441900000000  0.2085531900000000  0.3500106600000000   0.8665991300000000  0.3381263300000000  0.6570699000000000   0.2360451200000000  0.9424909299999999  0.3471177600000000   0.5080441900000000  0.2994910000000000  0.8500106600000000   0.6618736700000001  0.5284728000000001  0.6570699000000000   0.7823918100000000  0.7772695800000000  0.9327742800000000   0.4919558100000000  0.7914468100000001  0.6499893400000001   0.1334008700000000  0.4715272000000000  0.8429301000000000   0.9424909299999999  0.2360451200000000  0.1528822400000000   0.7784461000000000  0.0000000000000000  0.2500000000000000   0.4715272000000000  0.1334008700000000  0.6570699000000000   0.9424909299999999  0.7064458300000001  0.6528822400000001   0.7064458300000001  0.7639548800000000  0.3471177600000000   0.0000000000000000  0.7784461000000000  0.2500000000000000   0.2085531900000000  0.5080441900000000  0.1499893400000000   0.5284728000000001  0.6618736700000001  0.8429301000000000   0.4715272000000000  0.3381263300000000  0.1570699000000000   0.7005090000000000  0.2085531900000000  0.8500106600000000   0.2215539000000000  0.2215539000000000  0.2500000000000000   0.7064458300000001  0.9424909299999999  0.8471177599999999   0.3333333300000000  0.6666666700000000  0.5042622400000000   0.2176081900000000  0.2227304200000000  0.0672257200000000   0.0051222500000000  0.2227304200000000  0.5672257199999999   0.2935541700000000  0.2360451200000000  0.6528822400000001   0.5284728000000001  0.8665991300000000  0.3429301000000000   0.2360451200000000  0.2935541700000000  0.8471177599999999   0.6666666700000000  0.3333333300000000  0.4957377600000000   0.9948777500000000  0.2176081900000000  0.9327742800000000   0.2994910000000000  0.7914468100000001  0.1499893400000000   0.2085531900000000  0.7005090000000000  0.6499893400000001   0.7772695800000000  0.9948777500000000  0.0672257200000000   0.6666666700000000  0.3333333300000000  0.9957377600000000   0.0000000000000000  0.2215539000000000  0.7500000000000000   0.2215539000000000  0.0000000000000000  0.7500000000000000   0.2227304200000000  0.0051222500000000  0.9327742800000000   0.3381263300000000  0.8665991300000000  0.8429301000000000   0.2227304200000000  0.2176081900000000  0.4327742800000000   0.3333333300000000  0.6666666700000000  0.0042622400000000   0.0575090700000000  0.7639548800000000  0.8471177599999999   0.2994910000000000  0.5080441900000000  0.6499893400000001   0.1334008700000000  0.6618736700000001  0.3429301000000000   0.7823918100000000  0.0051222500000000  0.4327742800000000   0.7639548800000000  0.0575090700000000  0.6528822400000001   0.7772695800000000  0.7823918100000000  0.5672257199999999   0.7005090000000000  0.4919558100000000  0.3500106600000000   0.9948777500000000  0.7772695800000000  0.4327742800000000   0.4919558100000000  0.7005090000000000  0.1499893400000000vasp-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