# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0460f314-8157-470b-acb6-f3ea2bf8e173/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 Li3Bi2(PO4)3 / R-3 (148) / materials id 25929](https://mdr.nims.go.jp/datasets/17e499ee-db0b-4af9-a34b-393a8ad5edd8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O P Bi   1.0     8.7940238100000006    0.0000000000000000    0.0000000000000000    -4.3970118999999999    7.6158480400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.5477606000000002 Li O P Bi  18  72  18  12Direct   0.6848961099999999  0.6412480100000000  0.3785957300000000   0.3151038900000000  0.3587519900000000  0.6214042700000000   0.0436481100000000  0.6848961099999999  0.6214042700000000   0.6412480100000000  0.9563518900000000  0.6214042700000000   0.3587519900000000  0.0436481100000000  0.3785957300000000   0.9563518900000000  0.3151038900000000  0.3785957300000000   0.3515627800000000  0.9745813500000000  0.7119290600000000   0.9817705600000000  0.6920853200000000  0.9547376100000000   0.7103147800000000  0.0182294400000000  0.9547376100000000   0.3079146800000000  0.2896852200000000  0.9547376100000000   0.0254186500000000  0.3769814400000000  0.7119290600000000   0.6230185600000000  0.6484372199999999  0.7119290600000000   0.0182294400000000  0.3079146800000000  0.0452623900000000   0.6484372199999999  0.0254186500000000  0.2880709400000000   0.3769814400000000  0.3515627800000000  0.2880709400000000   0.9745813500000000  0.6230185600000000  0.2880709400000000   0.6920853200000000  0.7103147800000000  0.0452623900000000   0.2896852200000000  0.9817705600000000  0.0452623900000000   0.8931075900000001  0.1398348100000000  0.6060405600000001   0.2467272200000000  0.1068924100000000  0.6060405600000001   0.2401075800000000  0.8242036300000000  0.5763685800000000   0.4779138300000000  0.0380450300000000  0.6391330800000000   0.5220861700000000  0.9619549700000000  0.3608669200000000   0.7598924200000000  0.1757963700000000  0.4236314200000000   0.7532727800000000  0.8931075900000001  0.3939594400000000   0.0380450300000000  0.5601312199999999  0.3608669200000000   0.8821826699999999  0.3575920600000000  0.5407175500000000   0.4398687800000000  0.4779138300000000  0.3608669200000000   0.5245906100000000  0.8821826699999999  0.4592824500000000   0.1178173300000000  0.6424079400000000  0.4592824500000000   0.1398348100000000  0.2467272200000000  0.3939594400000000   0.4159039600000000  0.2401075800000000  0.4236314200000000   0.8242036300000000  0.5840960399999999  0.4236314200000000   0.3575920600000000  0.4754093900000000  0.4592824500000000   0.6424079400000000  0.5245906100000000  0.5407175500000000   0.1068924100000000  0.8601651900000000  0.3939594400000000   0.5840960399999999  0.7598924200000000  0.5763685800000000   0.8601651900000000  0.7532727800000000  0.6060405600000001   0.1757963700000000  0.4159039600000000  0.5763685800000000   0.4754093900000000  0.1178173300000000  0.5407175500000000   0.5601312199999999  0.5220861700000000  0.6391330800000000   0.9619549700000000  0.4398687800000000  0.6391330800000000   0.5597742600000000  0.4731681400000000  0.9393738900000000   0.9133938900000000  0.4402257400000000  0.9393738900000000   0.9067742500000000  0.1575369600000000  0.9097019200000001   0.1445804900000000  0.3713783600000000  0.9724664200000001   0.1887528400000000  0.2952883000000000  0.6942002500000000   0.4265590900000000  0.5091297100000001  0.7569647500000000   0.4199394400000000  0.2264409300000000  0.7272927700000000   0.7047117000000001  0.8934645600000000  0.6942002500000000   0.5488493300000000  0.6909253900000000  0.8740508900000000   0.1065354400000000  0.8112471600000000  0.6942002500000000   0.1912572800000000  0.2155160000000000  0.7926157800000000   0.7844840000000000  0.9757412800000000  0.7926157800000000   0.8065014699999999  0.5800605599999999  0.7272927700000000   0.0825706300000000  0.5734409100000000  0.7569647500000000   0.4908702900000000  0.9174293700000000  0.7569647500000000   0.0242587200000000  0.8087427200000000  0.7926157800000000   0.3090746100000000  0.8579239400000001  0.8740508900000000   0.7735590700000000  0.1934985300000000  0.7272927700000000   0.2507627000000000  0.0932257500000000  0.9097019200000001   0.5268318599999999  0.0866061100000000  0.9393738900000000   0.8424630399999999  0.7492373000000000  0.9097019200000001   0.1420760600000000  0.4511506700000000  0.8740508900000000   0.2267978900000000  0.8554195099999999  0.9724664200000001   0.6286216400000000  0.7732021099999999  0.9724664200000001   0.2264409300000000  0.8065014699999999  0.2727072300000000   0.5800605599999999  0.7735590700000000  0.2727072300000000   0.5734409100000000  0.4908702900000000  0.2430352500000000   0.8112471600000000  0.7047117000000001  0.3057997500000000   0.8554195099999999  0.6286216400000000  0.0275335800000000   0.0932257500000000  0.8424630399999999  0.0902980800000000   0.0866061100000000  0.5597742600000000  0.0606261100000000   0.3713783600000000  0.2267978900000000  0.0275335800000000   0.2155160000000000  0.0242587200000000  0.2073842200000000   0.7732021099999999  0.1445804900000000  0.0275335800000000   0.8579239400000001  0.5488493300000000  0.1259491100000000   0.4511506700000000  0.3090746100000000  0.1259491100000000   0.4731681400000000  0.9133938900000000  0.0606261100000000   0.7492373000000000  0.9067742500000000  0.0902980800000000   0.1575369600000000  0.2507627000000000  0.0902980800000000   0.6909253900000000  0.1420760600000000  0.1259491100000000   0.9757412800000000  0.1912572800000000  0.2073842200000000   0.4402257400000000  0.5268318599999999  0.0606261100000000   0.9174293700000000  0.4265590900000000  0.2430352500000000   0.1934985300000000  0.4199394400000000  0.2727072300000000   0.5091297100000001  0.0825706300000000  0.2430352500000000   0.8087427200000000  0.7844840000000000  0.2073842200000000   0.8934645600000000  0.1887528400000000  0.3057997500000000   0.2952883000000000  0.1065354400000000  0.3057997500000000   0.9791488000000000  0.3371709300000000  0.5890113600000000   0.3371709300000000  0.3580221400000000  0.4109886400000000   0.6628290700000000  0.6419778600000000  0.5890113600000000   0.0208512000000000  0.6628290700000000  0.4109886400000000   0.6419778600000000  0.9791488000000000  0.4109886400000000   0.3580221400000000  0.0208512000000000  0.5890113600000000   0.6458154700000001  0.6705042700000000  0.9223446900000000   0.0038376000000000  0.6913554800000000  0.7443219700000000   0.3294957300000000  0.9753111900000000  0.9223446900000000   0.6875178700000000  0.9961624000000000  0.7443219700000000   0.3086445200000000  0.3124821300000000  0.7443219700000000   0.0246888100000000  0.3541845300000000  0.9223446900000000   0.3124821300000000  0.0038376000000000  0.2556780300000000   0.6705042700000000  0.0246888100000000  0.0776553100000000   0.9961624000000000  0.3086445200000000  0.2556780300000000   0.3541845300000000  0.3294957300000000  0.0776553100000000   0.9753111900000000  0.6458154700000001  0.0776553100000000   0.6913554800000000  0.6875178700000000  0.2556780300000000   0.0000000000000000  0.0000000000000000  0.6586248299999999   0.6666666700000000  0.3333333300000000  0.4856829500000000   0.3333333300000000  0.6666666700000000  0.5143170500000001   0.0000000000000000  0.0000000000000000  0.3413751700000000   0.6666666700000000  0.3333333300000000  0.9919581600000000   0.3333333300000000  0.6666666700000000  0.8190162800000000   0.0000000000000000  0.0000000000000000  0.8476503900000000   0.6666666700000000  0.3333333300000000  0.6747085100000000   0.3333333300000000  0.6666666700000000  0.3252914900000000   0.0000000000000000  0.0000000000000000  0.1523496100000000   0.6666666700000000  0.3333333300000000  0.1809837200000000   0.3333333300000000  0.6666666700000000  0.0080418400000000vasp-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     1 0.000 0.000 0.000