# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3dcd24ee-3d2f-4d4f-b743-17292fd119bc/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 LiBi(PO3)4 / C2/c (15) / materials id 504354](https://mdr.nims.go.jp/datasets/716b957a-f922-4aec-acae-f9221e63997b)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 8Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 32P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 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 Bi Li O P 1.0 16.3811754399999998 0.0000000000000000 -0.0135185700000000 0.0000000000000000 7.0495068300000003 0.0000000000000000 -5.7270521499999996 0.0000000000000000 7.8589231200000000 Bi Li O P 4 4 48 16Direct 0.0000000000000000 0.8031563200000000 0.7500000000000000 0.0000000000000000 0.1968436800000000 0.2500000000000000 0.5000000000000000 0.3031563200000000 0.7500000000000000 0.5000000000000000 0.6968436800000000 0.2500000000000000 0.0000000000000000 0.2981852300000000 0.7500000000000000 0.0000000000000000 0.7018147699999999 0.2500000000000000 0.5000000000000000 0.7981852300000000 0.7500000000000000 0.5000000000000000 0.2018147700000000 0.2500000000000000 0.6192590700000000 0.7783702000000000 0.1884293500000000 0.6568318000000000 0.1244271500000000 0.2305302900000000 0.6309135699999999 0.3914978000000000 0.0302906100000000 0.7538366800000000 0.4220174700000000 0.3533581500000000 0.9309987300000000 0.0906528100000000 0.7773191300000000 0.7461633200000000 0.9220174700000000 0.1466418500000000 0.8690864300000000 0.8914978000000000 0.4697093900000000 0.9353606700000000 0.4892473400000000 0.5708711600000000 0.0646393300000000 0.4892473400000000 0.9291288400000000 0.8431682000000000 0.6244271500000000 0.2694697100000000 0.8807409300000000 0.2783702000000000 0.3115706500000000 0.0690012700000000 0.0906528100000000 0.7226808700000000 0.9309987300000000 0.9093471900000000 0.2773191300000000 0.1192590700000000 0.7216298000000000 0.6884293500000001 0.1568318000000000 0.3755728500000000 0.7305302900000000 0.9353606700000000 0.5107526600000001 0.0708711600000000 0.0646393300000000 0.5107526600000001 0.4291288400000000 0.1309135700000000 0.1085022000000000 0.5302906100000000 0.2538366800000000 0.0779825300000000 0.8533581500000000 0.0690012700000000 0.9093471900000000 0.2226808700000000 0.2461633200000000 0.5779825300000000 0.6466418500000000 0.3690864300000000 0.6085022000000000 0.9697093900000000 0.3431682000000000 0.8755728500000000 0.7694697100000000 0.3807409300000000 0.2216298000000000 0.8115706499999999 0.1192590700000000 0.2783702000000000 0.1884293500000000 0.1568318000000000 0.6244271500000000 0.2305302900000000 0.1309135700000000 0.8914978000000000 0.0302906100000000 0.2538366800000000 0.9220174700000000 0.3533581500000000 0.4309987300000000 0.5906528099999999 0.7773191300000000 0.2461633200000000 0.4220174700000000 0.1466418500000000 0.3690864300000000 0.3914978000000000 0.4697093900000000 0.4353606700000000 0.9892473400000000 0.5708711600000000 0.5646393300000000 0.9892473400000000 0.9291288400000000 0.3431682000000000 0.1244271500000000 0.2694697100000000 0.3807409300000000 0.7783702000000000 0.3115706500000000 0.5690012700000000 0.5906528099999999 0.7226808700000000 0.4309987300000000 0.4093471900000000 0.2773191300000000 0.6192590700000000 0.2216298000000000 0.6884293500000001 0.6568318000000000 0.8755728500000000 0.7305302900000000 0.4353606700000000 0.0107526600000000 0.0708711600000000 0.5646393300000000 0.0107526600000000 0.4291288400000000 0.6309135699999999 0.6085022000000000 0.5302906100000000 0.7538366800000000 0.5779825300000000 0.8533581500000000 0.5690012700000000 0.4093471900000000 0.2226808700000000 0.7461633200000000 0.0779825300000000 0.6466418500000000 0.8690864300000000 0.1085022000000000 0.9697093900000000 0.8431682000000000 0.3755728500000000 0.7694697100000000 0.8807409300000000 0.7216298000000000 0.8115706499999999 0.6464938300000000 0.3492458800000000 0.1951364200000000 0.6386222800000000 0.9444693700000000 0.1155190400000000 0.8613777200000000 0.4444693700000000 0.3844809600000000 0.8535061700000000 0.8492458800000000 0.3048635800000000 0.1464938300000000 0.1507541200000000 0.6951364200000000 0.1386222800000000 0.5555306300000000 0.6155190400000000 0.3613777200000000 0.0555306300000000 0.8844809600000000 0.3535061700000000 0.6507541200000000 0.8048635800000000 0.1464938300000000 0.8492458800000000 0.1951364200000000 0.1386222800000000 0.4444693700000000 0.1155190400000000 0.3613777200000000 0.9444693700000000 0.3844809600000000 0.3535061700000000 0.3492458800000000 0.3048635800000000 0.6464938300000000 0.6507541200000000 0.6951364200000000 0.6386222800000000 0.0555306300000000 0.6155190400000000 0.8613777200000000 0.5555306300000000 0.8844809600000000 0.8535061700000000 0.1507541200000000 0.8048635800000000vasp-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 1 3 3 0.000 0.000 0.000