# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e1fd7695-d714-44d6-b005-e9345342e4b7/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 Ca(PO3)2 / P2_1/c (14) / materials id 5680](https://mdr.nims.go.jp/datasets/bfad93cb-9dc5-48d8-836a-3b32eb5550ce)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 32P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 16Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 O P Ca 1.0 6.9860171800000002 0.0000000000000000 0.0048286500000000 0.0000000000000000 7.7366169600000001 0.0000000000000000 -0.1021789300000000 0.0000000000000000 16.9864566699999990 O P Ca 48 16 8Direct 0.5722991500000000 0.8402798700000000 0.0334533800000000 0.4277008500000000 0.3402798700000000 0.4665466200000000 0.4277008500000000 0.1597201300000000 0.9665466200000000 0.5722991500000000 0.6597201300000000 0.5334533800000000 0.2404873400000000 0.4103225800000000 0.3435163800000000 0.7595126600000000 0.9103225800000000 0.1564836200000000 0.7595126600000000 0.5896774200000000 0.6564836199999999 0.2404873400000000 0.0896774200000000 0.8435163800000001 0.8195652400000000 0.4479553300000000 0.4067961500000000 0.1804347600000000 0.9479553300000000 0.0932038500000000 0.1804347600000000 0.5520446700000000 0.5932038500000000 0.8195652400000000 0.0520446700000000 0.9067961500000000 0.9435683800000000 0.4323679100000000 0.8035486300000000 0.0564316200000000 0.9323679100000000 0.6964513700000000 0.0564316200000000 0.5676320900000000 0.1964513700000000 0.9435683800000000 0.0676320900000000 0.3035486300000000 0.5912087200000000 0.4455825400000000 0.8073738300000000 0.4087912800000000 0.9455825400000000 0.6926261700000000 0.9180708000000000 0.7602991700000000 0.0365309400000000 0.5912087200000000 0.0544174600000000 0.3073738300000000 0.7780964500000001 0.6763535300000000 0.8807429500000000 0.2219035500000000 0.1763535300000000 0.6192570500000000 0.2219035500000000 0.3236464700000000 0.1192570500000000 0.7780964500000001 0.8236464700000000 0.3807429500000000 0.7659874100000000 0.3759188500000000 0.9326214100000000 0.2340125900000000 0.8759188500000000 0.5673785900000000 0.2340125900000000 0.6240811500000000 0.0673785900000000 0.7659874100000000 0.1240811500000000 0.4326214100000000 0.0819292000000000 0.2602991700000000 0.4634690600000000 0.2966075900000000 0.0939079100000000 0.3833894700000000 0.9180708000000000 0.7397008300000000 0.5365309400000000 0.0819292000000000 0.2397008300000000 0.9634690600000000 0.8023828400000000 0.3220928900000000 0.5474601900000000 0.1976171600000000 0.8220928900000000 0.9525398100000000 0.1976171600000000 0.6779071100000000 0.4525398100000000 0.8023828400000000 0.1779071100000000 0.0474601900000000 0.3409514100000000 0.6893064500000000 0.8186601200000000 0.6590485900000000 0.1893064500000000 0.6813398800000000 0.6590485900000000 0.3106935500000000 0.1813398800000000 0.3409514100000000 0.8106935500000000 0.3186601200000000 0.2978480900000000 0.4200597900000000 0.7301835900000000 0.7021519100000000 0.9200597900000000 0.7698164100000000 0.7021519100000000 0.5799402100000000 0.2698164100000000 0.2978480900000000 0.0799402100000000 0.2301835900000000 0.2966075900000000 0.4060920900000000 0.8833894700000000 0.7033924100000000 0.9060920900000000 0.6166105300000000 0.7033924100000000 0.5939079100000000 0.1166105300000000 0.4087912800000000 0.5544174600000000 0.1926261700000000 0.8581837100000000 0.3019679600000000 0.4630941100000000 0.1418162900000000 0.8019679600000000 0.0369058900000000 0.1418162900000000 0.6980320400000000 0.5369058900000000 0.8581837100000000 0.1980320400000000 0.9630941100000000 0.3699862400000000 0.0003512300000000 0.3047231700000000 0.6300137600000000 0.5003512299999999 0.1952768300000000 0.6300137600000000 0.9996487700000000 0.6952768300000001 0.3699862400000000 0.4996487700000000 0.8047231699999999 0.7820606999999999 0.0090281900000000 0.3541399800000000 0.2179393000000000 0.5090281900000000 0.1458600200000000 0.2179393000000000 0.9909718100000000 0.6458600200000000 0.7820606999999999 0.4909718100000000 0.8541399800000000 0.2678081500000000 0.2116698500000000 0.9116440700000000 0.7321918500000000 0.7116698500000000 0.5883559300000001 0.7321918500000000 0.7883301500000000 0.0883559300000000 0.2678081500000000 0.2883301500000000 0.4116440700000000 0.9826613100000000 0.1340581600000000 0.1712426600000000 0.0173386900000000 0.6340581599999999 0.3287573400000000 0.0173386900000000 0.8659418400000000 0.8287573400000000 0.9826613100000000 0.3659418400000000 0.6712426600000000 0.5240896100000000 0.6147043500000000 0.3966798300000000 0.4759103900000000 0.1147043500000000 0.1033201700000000 0.4759103900000000 0.3852956500000000 0.6033201699999999 0.5240896100000000 0.8852956500000000 0.8966798300000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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