# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03678ada-6c62-4f71-84c5-2cfe14538148/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 Cd(PO3)2 / Pbca (61) / materials id 4659](https://mdr.nims.go.jp/datasets/af940e6b-0434-4dd8-9a38-cd09c04709ac) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 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 16Cd 112.41100000 12.00000000 PAW_PBE Cd 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 Cd 1.0 7.0464976799999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.6729796500000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.6985743600000003 O P Cd 48 16 8Direct 0.6589420300000000 0.1345029700000000 0.5028304200000000 0.1589420300000000 0.3654970300000000 0.4971695800000000 0.3410579700000000 0.6345029700000000 0.9971695800000000 0.8410579700000000 0.8654970300000000 0.0028304200000000 0.3410579700000000 0.8654970300000000 0.4971695800000000 0.8410579700000000 0.6345029700000000 0.5028304200000000 0.6589420300000000 0.3654970300000000 0.0028304200000000 0.1589420300000000 0.1345029700000000 0.9971695800000000 0.8578876700000000 0.3157611200000000 0.5889018400000000 0.3578876700000000 0.1842388800000000 0.4110981600000000 0.1421123300000000 0.8157611200000000 0.9110981600000000 0.6421123300000000 0.6842388800000000 0.0889018400000000 0.1421123300000000 0.6842388800000000 0.4110981600000000 0.6421123300000000 0.8157611200000000 0.5889018400000000 0.8578876700000000 0.1842388800000000 0.0889018400000000 0.3578876700000000 0.3157611200000000 0.9110981600000000 0.1386863600000000 0.1518401300000000 0.6035631600000000 0.1418086400000000 0.4022328900000000 0.6765736500000000 0.6386863600000000 0.3481598700000000 0.3964368400000000 0.3613136400000000 0.8481598700000000 0.1035631600000000 0.8613136400000000 0.8481598700000000 0.3964368400000000 0.3613136400000000 0.6518401300000001 0.6035631600000000 0.1386863600000000 0.3481598700000000 0.1035631600000000 0.6386863600000000 0.1518401300000000 0.8964368400000000 0.0138571600000000 0.2968256000000000 0.8725711500000000 0.5138571599999999 0.2031744000000000 0.1274288500000000 0.9861428400000000 0.7968256000000000 0.6274288500000000 0.4861428400000000 0.7031744000000000 0.3725711500000000 0.9861428400000000 0.7031744000000000 0.1274288500000000 0.4861428400000000 0.7968256000000000 0.8725711500000000 0.0138571600000000 0.2031744000000000 0.3725711500000000 0.5138571599999999 0.2968256000000000 0.6274288500000000 0.2423914500000000 0.0995892200000000 0.8219883700000000 0.7423914500000000 0.4004107800000000 0.1780116300000000 0.7576085500000000 0.5995892199999999 0.6780116300000000 0.2576085500000000 0.9004107800000000 0.3219883700000000 0.7576085500000000 0.9004107800000000 0.1780116300000000 0.2576085500000000 0.5995892199999999 0.8219883700000000 0.2423914500000000 0.4004107800000000 0.3219883700000000 0.7423914500000000 0.0995892200000000 0.6780116300000000 0.6418086400000000 0.4022328900000000 0.8234263500000000 0.1418086400000000 0.0977671100000000 0.1765736500000000 0.3581913600000000 0.9022328900000000 0.6765736500000000 0.8581913600000000 0.5977671099999999 0.3234263500000000 0.3581913600000000 0.5977671099999999 0.1765736500000000 0.8581913600000000 0.9022328900000000 0.8234263500000000 0.6418086400000000 0.0977671100000000 0.3234263500000000 0.8613136400000000 0.6518401300000001 0.8964368400000000 0.0847061800000000 0.3006037400000000 0.5978063300000001 0.5847061800000000 0.1993962600000000 0.4021936700000000 0.9152938200000000 0.8006037400000000 0.9021936699999999 0.4152938200000000 0.6993962600000000 0.0978063300000000 0.9152938200000000 0.6993962600000000 0.4021936700000000 0.4152938200000000 0.8006037400000000 0.5978063300000001 0.0847061800000000 0.1993962600000000 0.0978063300000000 0.5847061800000000 0.3006037400000000 0.9021936699999999 0.6847234600000001 0.2110519600000000 0.6064648200000000 0.1847234600000000 0.2889480400000000 0.3935351800000000 0.3152765400000000 0.7110519600000000 0.8935351800000000 0.8152765399999999 0.7889480400000000 0.1064648200000000 0.3152765400000000 0.7889480400000000 0.3935351800000000 0.8152765399999999 0.7110519600000000 0.6064648200000000 0.6847234600000001 0.2889480400000000 0.1064648200000000 0.1847234600000000 0.2110519600000000 0.8935351800000000 0.5497900300000000 0.9922243800000000 0.7937744799999999 0.0497900300000000 0.5077756200000000 0.2062255200000000 0.4502099700000000 0.4922243800000000 0.7062255200000001 0.9502099700000000 0.0077756200000000 0.2937744800000000 0.4502099700000000 0.0077756200000000 0.2062255200000000 0.9502099700000000 0.4922243800000000 0.7937744799999999 0.5497900300000000 0.5077756200000000 0.2937744800000000 0.0497900300000000 0.9922243800000000 0.7062255200000001vasp-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 1 0.000 0.000 0.000