# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/819a2801-a9af-4e6a-bf0b-e1f3cc4b7b03/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 Ca3Be2P4(HO2)10 / P2_1/c (14) / materials id 707876](https://mdr.nims.go.jp/datasets/85dbf042-a4fe-43c7-9ae1-cd17e96c5db8)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 6Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 4Be 9.01300000 2.00000000 PAW_PBE Be 06Sep2000 8P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 20H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 40O 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 = 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 Ca Be P H O 1.0 6.9647803200000000 0.0000000000000000 -0.0145994500000000 0.0000000000000000 15.0174237200000000 0.0000000000000000 -0.7476089800000000 0.0000000000000000 7.2730239100000000 Ca Be P H O 6 4 8 20 40Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.9570097300000000 0.6925908900000000 0.1432760400000000 0.0429902700000000 0.1925908900000000 0.3567239600000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.9570097300000000 0.8074091100000000 0.6432760399999999 0.0429902700000000 0.3074091100000000 0.8567239600000001 0.4512760700000000 0.7096780200000000 0.1285367800000000 0.5487239300000000 0.2096780200000000 0.3714632200000000 0.4512760700000000 0.7903219800000000 0.6285367800000000 0.5487239300000000 0.2903219800000000 0.8714632200000000 0.3525295500000000 0.1503975500000000 0.0212385000000000 0.7648381700000000 0.3481051700000000 0.2075796000000000 0.2351618300000000 0.8481051700000000 0.2924204000000000 0.6474704499999999 0.6503975500000000 0.4787615000000000 0.3525295500000000 0.3496024500000000 0.5212384999999999 0.7648381700000000 0.1518948300000000 0.7075796000000000 0.2351618300000000 0.6518948300000000 0.7924204000000000 0.6474704499999999 0.8496024500000000 0.9787615000000000 0.7345627900000000 0.5193035300000000 0.1301270700000000 0.3774587000000000 0.4163768300000000 0.0201389400000000 0.4593107300000000 0.9374213000000000 0.1297948900000000 0.7172538300000000 0.0841861000000000 0.2203128900000000 0.8212313200000000 0.0140473800000000 0.3579050900000000 0.1787686800000000 0.5140473800000001 0.1420949100000000 0.2827461700000000 0.5841860999999999 0.2796871100000000 0.5406892700000000 0.4374213000000000 0.3702051100000000 0.6225413000000000 0.9163768300000000 0.4798610600000000 0.2654372100000000 0.0193035300000000 0.3698729300000000 0.7345627900000000 0.9806964700000000 0.6301270700000000 0.3774587000000000 0.0836231700000000 0.5201389400000000 0.4593107300000000 0.5625787000000000 0.6297948900000000 0.7172538300000000 0.4158139000000000 0.7203128900000000 0.8212313200000000 0.4859526200000000 0.8579050900000000 0.1787686800000000 0.9859526199999999 0.6420949100000000 0.2827461700000000 0.9158139000000000 0.7796871100000000 0.5406892700000000 0.0625787000000000 0.8702051100000000 0.6225413000000000 0.5836231700000001 0.9798610600000000 0.2654372100000000 0.4806964700000000 0.8698729300000000 0.7528725700000000 0.5599980200000000 0.0246639600000000 0.6047230600000000 0.3540369400000000 0.0449431300000000 0.6477983199999999 0.7614564600000000 0.0892065700000000 0.6015322100000000 0.9294464500000000 0.1058245500000000 0.9652952500000000 0.3272269600000000 0.1504308100000000 0.1476062700000000 0.1371586900000000 0.0737811500000000 0.2715262700000000 0.7728782400000000 0.1535957200000000 0.5068598900000000 0.1486647000000000 0.1876717300000000 0.2459514200000000 0.9392942800000000 0.1921680200000000 0.8487577400000000 0.0608736900000000 0.2646246500000000 0.1512422600000000 0.5608736900000000 0.2353753500000000 0.7540485800000000 0.4392942800000000 0.3078319800000000 0.4931401100000000 0.6486647000000000 0.3123282700000000 0.7284737299999999 0.2728782400000000 0.3464042800000000 0.8523937300000000 0.6371586900000000 0.4262188500000000 0.0347047500000000 0.8272269600000000 0.3495691900000000 0.3984677900000000 0.4294464500000000 0.3941754500000000 0.3522016800000000 0.2614564600000000 0.4107934300000000 0.3952769400000000 0.8540369400000000 0.4550568700000000 0.7528725700000000 0.9400019800000000 0.5246639600000000 0.2471274300000000 0.0599980200000000 0.4753360400000000 0.6047230600000000 0.1459630600000000 0.5449431300000001 0.6477983199999999 0.7385435400000000 0.5892065700000000 0.6015322100000000 0.5705535500000001 0.6058245500000000 0.9652952500000000 0.1727730400000000 0.6504308100000000 0.1476062700000000 0.3628413100000000 0.5737811500000001 0.2715262700000000 0.7271217600000000 0.6535957200000000 0.5068598900000000 0.3513353000000000 0.6876717299999999 0.2459514200000000 0.5607057200000001 0.6921680200000000 0.8487577400000000 0.4391263100000000 0.7646246500000000 0.1512422600000000 0.9391263100000000 0.7353753500000000 0.7540485800000000 0.0607057200000000 0.8078319800000000 0.4931401100000000 0.8513353000000000 0.8123282700000000 0.7284737299999999 0.2271217600000000 0.8464042800000000 0.8523937300000000 0.8628413100000000 0.9262188500000000 0.0347047500000000 0.6727730400000000 0.8495691900000000 0.3984677900000000 0.0705535500000000 0.8941754500000000 0.3522016800000000 0.2385435400000000 0.9107934300000000 0.3952769400000000 0.6459630599999999 0.9550568699999999 0.2471274300000000 0.4400019800000000 0.9753360400000000vasp-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 1 3 0.000 0.000 0.000