# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce458539-46ac-4110-a734-181006c96099/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 LiTi2(PO4)3 / Pca2_1 (29) / materials id 773017](https://mdr.nims.go.jp/datasets/0da5d265-3d6e-4c56-8016-01b935c5d617)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 16Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 24P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Ti P O 1.0 8.5891706699999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.9614285799999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.6229363299999999 Li Ti P O 4 8 12 48Direct 0.9687456500000000 0.0717304300000000 0.7825478400000000 0.5312543500000000 0.0717304300000000 0.2825478400000000 0.0312543500000000 0.9282695700000000 0.2825478400000000 0.4687456500000000 0.9282695700000000 0.7825478400000000 0.0012725600000000 0.6275866600000000 0.5321453000000000 0.4987274400000000 0.6275866600000000 0.0321453000000000 0.5012725600000000 0.3724133400000000 0.5321453000000000 0.9987274400000000 0.3724133400000000 0.0321453000000000 0.0048104300000000 0.1389122800000000 0.4623159100000000 0.4951895700000000 0.1389122800000000 0.9623159100000001 0.9951895700000000 0.8610877200000000 0.9623159100000001 0.5048104300000000 0.8610877200000000 0.4623159100000000 0.7863920600000001 0.7464589500000001 0.2498325500000000 0.7136079399999999 0.7464589500000001 0.7498325500000000 0.3562966600000000 0.6040192799999999 0.3893360700000000 0.1437033400000000 0.6040192799999999 0.8893360700000000 0.8562966599999999 0.3959807200000000 0.3893360700000000 0.6437033400000001 0.3959807200000000 0.8893360700000000 0.2136079400000000 0.2535410500000000 0.7498325500000000 0.2863920600000000 0.2535410500000000 0.2498325500000000 0.8538914500000000 0.1047256100000000 0.1080463300000000 0.6461085500000000 0.1047256100000000 0.6080463300000001 0.1461085500000000 0.8952743900000000 0.6080463300000001 0.3538914500000000 0.8952743900000000 0.1080463300000000 0.4137028900000000 0.7237987600000000 0.4326229500000000 0.0862971100000000 0.7237987600000000 0.9326229500000001 0.6082663500000001 0.6735543399999999 0.8489359200000000 0.8917336500000000 0.6735543399999999 0.3489359200000000 0.8150753900000001 0.6759761900000000 0.6447990699999999 0.6849246099999999 0.6759761900000000 0.1447990700000000 0.1799471500000000 0.5990553800000000 0.4063881500000000 0.3200528500000000 0.5990553800000000 0.9063881499999999 0.0983515200000000 0.5812430399999999 0.7210851600000000 0.4016484800000000 0.5812430399999999 0.2210851600000000 0.0666094900000000 0.5222697800000000 0.0019897400000000 0.4333905100000000 0.5222697800000000 0.5019897400000000 0.9333905100000000 0.4777302200000000 0.5019897400000000 0.5666094900000000 0.4777302200000000 0.0019897400000000 0.9016484800000000 0.4187569600000000 0.2210851600000000 0.5983515200000000 0.4187569600000000 0.7210851600000000 0.8200528499999999 0.4009446200000000 0.9063881499999999 0.6799471500000001 0.4009446200000000 0.4063881500000000 0.3150753900000000 0.3240238100000000 0.6447990699999999 0.1849246100000000 0.3240238100000000 0.1447990700000000 0.3917336500000000 0.3264456600000000 0.3489359200000000 0.1082663500000000 0.3264456600000000 0.8489359200000000 0.9137028900000000 0.2762012400000000 0.4326229500000000 0.5862971100000001 0.2762012400000000 0.9326229500000001 0.9107198600000000 0.2201946300000000 0.0627717900000000 0.5892801400000001 0.2201946300000000 0.5627717900000000 0.1060137400000000 0.1719585000000000 0.6586107100000000 0.3939862600000000 0.1719585000000000 0.1586107100000000 0.1860356000000000 0.1761606700000000 0.3541171800000000 0.3139644000000000 0.1761606700000000 0.8541171800000000 0.8257849600000000 0.0956534500000000 0.6060587800000000 0.6742150400000000 0.0956534500000000 0.1060587800000000 0.9095465200000000 0.0709795200000000 0.2735404300000000 0.5904534800000000 0.0709795200000000 0.7735404299999999 0.9221890200000000 0.0201486000000000 0.9896551300000000 0.5778109800000000 0.0201486000000000 0.4896551300000000 0.0778109800000000 0.9798514000000000 0.4896551300000000 0.4221890200000000 0.9798514000000000 0.9896551300000000 0.0904534800000000 0.9290204800000000 0.7735404299999999 0.4095465200000000 0.9290204800000000 0.2735404300000000 0.1742150400000000 0.9043465500000000 0.1060587800000000 0.3257849600000000 0.9043465500000000 0.6060587800000000 0.8139644000000000 0.8238393300000000 0.8541171800000000 0.6860356000000001 0.8238393300000000 0.3541171800000000 0.8939862600000000 0.8280415000000000 0.1586107100000000 0.6060137400000001 0.8280415000000000 0.6586107100000000 0.0892801400000000 0.7798053700000001 0.5627717900000000 0.4107198600000000 0.7798053700000001 0.0627717900000000vasp-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 2 0.000 0.000 0.000