# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36637c73-94a7-47ee-8640-8efe4319a973/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 Dy2Ti2O7 / C2/m (12) / materials id 532384](https://mdr.nims.go.jp/datasets/39ea4c82-3b56-4aa1-8350-67cace81b623) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Dy 162.50000000 9.00000000 PAW_PBE Dy_3 06Sep2000 112O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 32Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 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 Dy O Ti 1.0 12.4040303600000001 0.0000000000000000 0.0014495500000000 0.0000000000000000 7.1125807600000002 0.0000000000000000 -4.3326732999999997 0.0000000000000000 23.0724486000000013 Dy O Ti 32 112 32Direct 0.8869582300000000 0.2467277200000000 0.8716999100000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.8869582300000000 0.7532722800000000 0.8716999100000000 0.6130417699999999 0.2532722800000000 0.1283000900000000 0.1419992500000000 0.0000000000000000 0.8873298600000000 0.6130417699999999 0.7467277200000000 0.1283000900000000 0.6235845200000000 0.5000000000000000 0.3749572400000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.8728237900000000 0.7501582200000000 0.3757119500000000 0.7526275500000000 0.5000000000000000 0.2501793400000000 0.3580007500000000 0.5000000000000000 0.1126701400000000 0.8728237900000000 0.2498417800000000 0.3757119500000000 0.6271762100000000 0.7498417800000000 0.6242880500000000 0.7473724500000001 0.0000000000000000 0.7498206600000000 0.8764154800000000 0.0000000000000000 0.6250427599999999 0.6271762100000000 0.2501582200000000 0.6242880500000000 0.3869582300000000 0.7467277200000000 0.8716999100000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.3869582300000000 0.2532722800000000 0.8716999100000000 0.1130417700000000 0.7532722800000000 0.1283000900000000 0.6419992500000000 0.5000000000000000 0.8873298600000000 0.1130417700000000 0.2467277200000000 0.1283000900000000 0.1235845200000000 0.0000000000000000 0.3749572400000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.3728237900000000 0.2501582200000000 0.3757119500000000 0.2526275500000000 0.0000000000000000 0.2501793400000000 0.8580007500000000 0.0000000000000000 0.1126701400000000 0.3728237900000000 0.7498417800000000 0.3757119500000000 0.1271762100000000 0.2498417800000000 0.6242880500000000 0.2473724500000000 0.5000000000000000 0.7498206600000000 0.3764154800000000 0.5000000000000000 0.6250427599999999 0.1271762100000000 0.7501582200000000 0.6242880500000000 0.4937286600000000 0.0000000000000000 0.9042705500000000 0.2610296500000000 0.0000000000000000 0.9736042200000000 0.1933271900000000 0.6920543400000000 0.9176602800000000 0.6024414200000000 0.2804523200000000 0.0166630400000000 0.1933271900000000 0.3079456600000000 0.9176602800000000 0.7231109700000000 0.5000000000000000 0.1576346100000000 0.6024414200000000 0.7195476800000000 0.0166630400000000 0.4854312200000000 0.5000000000000000 0.9176801999999999 0.5540959100000000 0.5000000000000000 0.2701628000000000 0.4592503700000000 0.2838845900000000 0.1671666100000000 0.3975585800000000 0.2804523200000000 0.9833369600000000 0.5145687799999998 0.5000000000000000 0.0823198000000000 0.3975585800000000 0.7195476800000000 0.9833369600000000 0.4592503700000000 0.7161154100000000 0.1671666100000000 0.3066728100000000 0.1920543400000000 0.0823397200000000 0.3523672800000000 0.2974824200000000 0.2688500100000000 0.4679888400000000 0.5000000000000000 0.4057268500000000 0.2389703500000000 0.5000000000000000 0.0263957800000000 0.7252648200000000 0.0000000000000000 0.1608897200000000 0.3066728100000000 0.8079456600000000 0.0823397200000000 0.3523672800000000 0.7025175800000000 0.2688500100000000 0.7064418500000000 0.7933692900000000 0.4168468500000000 0.7446838099999999 0.0000000000000000 0.3316432300000000 0.6443427400000000 0.7882489200000000 0.2319605800000000 0.8110102200000000 0.0000000000000000 0.5201671200000000 0.6443427400000000 0.2117510800000000 0.2319605800000000 0.7205294600000001 0.0000000000000000 0.6554420200000000 0.5387084000000000 0.7973716000000000 0.3319898800000000 0.6051014800000001 0.7934393800000000 0.5203888500000000 0.5062713400000001 0.0000000000000000 0.0957294500000000 0.7064418500000000 0.2066307100000000 0.4168468500000000 0.5387084000000000 0.2026284000000000 0.3319898800000000 0.5005783700000002 0.0000000000000000 0.4172962600000000 0.4287871500000000 0.0000000000000000 0.2243065900000000 0.6051014800000001 0.2065606200000000 0.5203888500000000 0.0712128500000000 0.5000000000000000 0.7756934100000000 0.8948985200000000 0.2934393800000000 0.4796111500000000 0.4994216300000000 0.0000000000000000 0.5827037400000000 0.9612916000000000 0.2973716000000000 0.6680101199999999 0.8556572600000000 0.2882489200000000 0.7680394200000000 0.8948985200000000 0.7065606200000000 0.4796111500000000 0.7935581500000000 0.2933692900000000 0.5831531500000000 0.9612916000000000 0.7026284000000000 0.6680101199999999 0.7794705399999999 0.5000000000000000 0.3445579800000000 0.7935581500000000 0.7066307100000000 0.5831531500000000 0.8556572600000000 0.7117510800000000 0.7680394200000000 0.6889897800000000 0.5000000000000000 0.4798328800000000 0.7553161900000001 0.5000000000000000 0.6683567699999999 0.7747351800000000 0.5000000000000000 0.8391102800000000 0.6476327200000001 0.2974824200000000 0.7311499900000000 0.5320111599999999 0.5000000000000000 0.5942731500000000 0.0407496300000000 0.7838845900000000 0.8328333900000000 0.6476327200000001 0.7025175800000000 0.7311499900000000 0.0407496300000000 0.2161154100000000 0.8328333900000000 0.9459040900000000 0.0000000000000000 0.7298372000000000 0.7768890300000000 0.0000000000000000 0.8423653900000000 0.9937286600000000 0.5000000000000000 0.9042705500000000 0.7610296500000000 0.5000000000000000 0.9736042200000000 0.6933271900000000 0.1920543400000000 0.9176602800000000 0.1024414200000000 0.7804523200000000 0.0166630400000000 0.6933271900000000 0.8079456600000000 0.9176602800000000 0.2231109700000000 0.0000000000000000 0.1576346100000000 0.1024414200000000 0.2195476800000000 0.0166630400000000 0.9854312200000001 0.0000000000000000 0.9176801999999999 0.0540959100000000 0.0000000000000000 0.2701628000000000 0.9592503700000000 0.7838845900000000 0.1671666100000000 0.8975585800000000 0.7804523200000000 0.9833369600000000 0.0145687800000000 0.0000000000000000 0.0823198000000000 0.8975585800000000 0.2195476800000000 0.9833369600000000 0.9592503700000000 0.2161154100000000 0.1671666100000000 0.8066728100000000 0.6920543400000000 0.0823397200000000 0.8523672799999999 0.7974824200000000 0.2688500100000000 0.9679888400000000 0.0000000000000000 0.4057268500000000 0.7389703500000000 0.0000000000000000 0.0263957800000000 0.2252648200000000 0.5000000000000000 0.1608897200000000 0.8066728100000000 0.3079456600000000 0.0823397200000000 0.8523672799999999 0.2025175800000000 0.2688500100000000 0.2064418500000000 0.2933692900000000 0.4168468500000000 0.2446838100000000 0.5000000000000000 0.3316432300000000 0.1443427400000000 0.2882489200000000 0.2319605800000000 0.3110102200000000 0.5000000000000000 0.5201671200000000 0.1443427400000000 0.7117510800000000 0.2319605800000000 0.2205294600000000 0.5000000000000000 0.6554420200000000 0.0387084000000000 0.2973716000000000 0.3319898800000000 0.1051014800000000 0.2934393800000000 0.5203888500000000 0.0062713400000000 0.5000000000000000 0.0957294500000000 0.2064418500000000 0.7066307100000000 0.4168468500000000 0.0387084000000000 0.7026284000000000 0.3319898800000000 0.0005783700000000 0.5000000000000000 0.4172962600000000 0.9287871500000000 0.5000000000000000 0.2243065900000000 0.1051014800000000 0.7065606200000000 0.5203888500000000 0.5712128500000000 0.0000000000000000 0.7756934100000000 0.3948985200000000 0.7934393800000000 0.4796111500000000 0.9994216299999999 0.5000000000000000 0.5827037400000000 0.4612916000000000 0.7973716000000000 0.6680101199999999 0.3556572600000000 0.7882489200000000 0.7680394200000000 0.3948985200000000 0.2065606200000000 0.4796111500000000 0.2935581500000000 0.7933692900000000 0.5831531500000000 0.4612916000000000 0.2026284000000000 0.6680101199999999 0.2794705400000000 0.0000000000000000 0.3445579800000000 0.2935581500000000 0.2066307100000000 0.5831531500000000 0.3556572600000000 0.2117510800000000 0.7680394200000000 0.1889897800000000 0.0000000000000000 0.4798328800000000 0.2553161900000000 0.0000000000000000 0.6683567699999999 0.2747351800000000 0.0000000000000000 0.8391102800000000 0.1476327200000000 0.7974824200000000 0.7311499900000000 0.0320111600000000 0.0000000000000000 0.5942731500000000 0.5407496300000000 0.2838845900000000 0.8328333900000000 0.1476327200000000 0.2025175800000000 0.7311499900000000 0.5407496300000000 0.7161154100000000 0.8328333900000000 0.4459040900000000 0.5000000000000000 0.7298372000000000 0.2768890300000000 0.5000000000000000 0.8423653900000000 0.6264933500000001 0.0000000000000000 0.8673687900000000 0.3735066500000000 0.0000000000000000 0.1326312100000000 0.2500000000000000 0.7500000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.4925467900000000 0.2561866900000000 0.2486104300000000 0.7395700000000001 0.0000000000000000 0.2482831300000000 0.7500000000000000 0.7500000000000000 0.5000000000000000 0.7500000000000000 0.2500000000000000 0.5000000000000000 0.4925467900000000 0.7438133099999999 0.2486104300000000 0.6215384900000001 0.0000000000000000 0.3736259500000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0074532100000000 0.2438133100000000 0.7513895700000000 0.0074532100000000 0.7561866900000001 0.7513895700000000 0.8784615099999999 0.5000000000000000 0.6263740500000000 0.7604299999999999 0.5000000000000000 0.7517168700000000 0.1264933500000000 0.5000000000000000 0.8673687900000000 0.8735066499999999 0.5000000000000000 0.1326312100000000 0.7500000000000000 0.2500000000000000 0.0000000000000000 0.7500000000000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.9925467900000000 0.7561866900000001 0.2486104300000000 0.2395700000000000 0.5000000000000000 0.2482831300000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.7500000000000000 0.5000000000000000 0.9925467900000000 0.2438133100000000 0.2486104300000000 0.1215384900000000 0.5000000000000000 0.3736259500000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5074532100000000 0.7438133099999999 0.7513895700000000 0.5074532100000000 0.2561866900000000 0.7513895700000000 0.3784615100000000 0.0000000000000000 0.6263740500000000 0.2604300000000000 0.0000000000000000 0.7517168700000000vasp-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 2 3 1 0.000 0.000 0.000