# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a191f9f5-028a-44ae-a87d-3253f0dab80e/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 H5CNO3 / Pccn (56) / materials id 560121](https://mdr.nims.go.jp/datasets/f3e5eb60-b6e1-413d-8752-05c61688b9d1) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 24O 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 H C N O 1.0 7.1448489600000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.6679870700000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5961140300000007 H C N O 40 8 8 24Direct 0.6243169800000000 0.4653617700000000 0.3641883100000000 0.8756830200000000 0.4653617700000000 0.8641883100000000 0.6616503499999999 0.0625095400000000 0.4433622000000000 0.0146675100000000 0.7600401600000000 0.3885820700000000 0.6243169800000000 0.0346382300000000 0.8641883100000000 0.7004190100000001 0.9367387000000000 0.0047887200000000 0.0146675100000000 0.7399598400000000 0.8885820700000000 0.3072466100000000 0.0651810800000000 0.6738742000000000 0.8072466100000000 0.5651810800000000 0.3261258000000000 0.6927533900000000 0.5651810800000000 0.8261258000000000 0.1616503500000000 0.9374904600000000 0.0566378000000000 0.1243169800000000 0.5346382300000000 0.1358116900000000 0.7004190100000001 0.5632613000000000 0.5047887200000001 0.3072466100000000 0.4348189200000000 0.1738742000000000 0.8072466100000000 0.9348189200000000 0.8261258000000000 0.1927533900000000 0.4348189200000000 0.6738742000000000 0.8383496500000001 0.0625095400000000 0.9433622000000000 0.2004190100000000 0.0632613000000000 0.4952112800000000 0.8756830200000000 0.0346382300000000 0.3641883100000000 0.2004190100000000 0.4367387000000000 0.9952112800000000 0.7995809899999999 0.9367387000000000 0.5047887200000001 0.3383496500000000 0.5625095400000000 0.0566378000000000 0.9853324900000000 0.2399598400000000 0.6114179300000000 0.1927533900000000 0.0651810800000000 0.1738742000000000 0.6927533900000000 0.9348189200000000 0.3261258000000000 0.3756830200000000 0.5346382300000000 0.6358116899999999 0.2995809900000000 0.0632613000000000 0.9952112800000000 0.8383496500000001 0.4374904600000000 0.4433622000000000 0.3756830200000000 0.9653617700000000 0.1358116900000000 0.2995809900000000 0.4367387000000000 0.4952112800000000 0.3383496500000000 0.9374904600000000 0.5566378000000001 0.5146675100000000 0.2399598400000000 0.1114179300000000 0.9853324900000000 0.2600401600000000 0.1114179300000000 0.7995809899999999 0.5632613000000000 0.0047887200000000 0.4853324900000000 0.7600401600000000 0.8885820700000000 0.1616503500000000 0.5625095400000000 0.5566378000000001 0.4853324900000000 0.7399598400000000 0.3885820700000000 0.1243169800000000 0.9653617700000000 0.6358116899999999 0.6616503499999999 0.4374904600000000 0.9433622000000000 0.5146675100000000 0.2600401600000000 0.6114179300000000 0.4854127900000000 0.2519967300000000 0.8414774300000000 0.5145872100000000 0.7519967300000000 0.6585225699999999 0.9854127900000000 0.7519967300000000 0.1585225700000000 0.4854127900000000 0.2480032700000000 0.3414774300000000 0.9854127900000000 0.7480032700000000 0.6585225699999999 0.0145872100000000 0.2519967300000000 0.3414774300000000 0.0145872100000000 0.2480032700000000 0.8414774300000000 0.5145872100000000 0.7480032700000000 0.1585225700000000 0.7430671099999999 0.9917050500000000 0.9102836400000001 0.7430671099999999 0.5082949500000000 0.4102836400000000 0.2430671100000000 0.4917050500000000 0.0897163600000000 0.7569328900000000 0.9917050500000000 0.4102836400000000 0.2430671100000000 0.0082949500000000 0.5897163599999999 0.2569328900000000 0.4917050500000000 0.5897163599999999 0.7569328900000000 0.5082949500000000 0.9102836400000001 0.2569328900000000 0.0082949500000000 0.0897163600000000 0.9716472600000000 0.3151118600000000 0.2139124300000000 0.4854301100000000 0.8101513300000001 0.5301938100000000 0.5283527400000000 0.1848881400000000 0.2139124300000000 0.9219635400000000 0.8598476100000000 0.6667058500000000 0.4219635400000000 0.3598476100000000 0.3332941500000000 0.0283527400000000 0.6848881400000000 0.7860875700000001 0.5780364600000000 0.6401523900000000 0.6667058500000000 0.0145698900000000 0.8101513300000001 0.0301938100000000 0.0780364600000000 0.3598476100000000 0.8332941500000000 0.4219635400000000 0.1401523900000000 0.8332941500000000 0.9716472600000000 0.1848881400000000 0.7139124299999999 0.5145698900000000 0.3101513300000000 0.9698061900000000 0.0283527400000000 0.8151118600000000 0.2860875700000000 0.9219635400000000 0.6401523900000000 0.1667058500000000 0.4716472600000000 0.8151118600000000 0.7860875700000001 0.5780364600000000 0.8598476100000000 0.1667058500000000 0.4854301100000000 0.6898486699999999 0.0301938100000000 0.4716472600000000 0.6848881400000000 0.2860875700000000 0.9854301100000000 0.1898486700000000 0.9698061900000000 0.9854301100000000 0.3101513300000000 0.4698061900000000 0.5145698900000000 0.1898486700000000 0.4698061900000000 0.0780364600000000 0.1401523900000000 0.3332941500000000 0.5283527400000000 0.3151118600000000 0.7139124299999999 0.0145698900000000 0.6898486699999999 0.5301938100000000vasp-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 2 2 0.000 0.000 0.000