# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec03d972-cdba-49aa-96e8-b977fe7c88cd/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 TeCl4 / C2/c (15) / materials id 569561](https://mdr.nims.go.jp/datasets/6a9c26b8-ba81-42f8-99ff-82cd49adb3c9)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 64Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 341.213600 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 Te Cl 1.0 17.5127986000000000 0.0000000000000000 0.0847005900000000 0.0000000000000000 10.6010200099999992 0.0000000000000000 -7.0736833800000003 0.0000000000000000 14.0587619700000008 Te Cl 16 64Direct 0.6363941799999999 0.5219933299999999 0.3159356900000000 0.5011651800000000 0.2356662200000000 0.3866899100000000 0.4988348200000000 0.2356662200000000 0.1133100900000000 0.0011651800000000 0.2643337800000000 0.8866899100000000 0.6363941799999999 0.4780066700000000 0.8159356900000000 0.9988348200000000 0.2643337800000000 0.6133100899999999 0.8636058200000000 0.0219933300000000 0.1840643100000000 0.8636058200000000 0.9780066700000000 0.6840643100000000 0.1363941800000000 0.0219933300000000 0.3159356900000000 0.0011651800000000 0.7356662199999999 0.3866899100000000 0.9988348200000000 0.7356662199999999 0.1133100900000000 0.5011651800000000 0.7643337800000000 0.8866899100000000 0.1363941800000000 0.9780066700000000 0.8159356900000000 0.4988348200000000 0.7643337800000000 0.6133100899999999 0.3636058200000000 0.5219933299999999 0.1840643100000000 0.3636058200000000 0.4780066700000000 0.6840643100000000 0.9991756600000000 0.0071203800000000 0.1273881500000000 0.8873091800000000 0.2547155100000000 0.4587173100000000 0.8735804100000000 0.7561689300000000 0.6915906000000001 0.7639157100000000 0.0094374000000000 0.2459621800000000 0.8873091800000000 0.7452844900000000 0.9587173100000000 0.0008243400000000 0.0071203800000000 0.3726118500000000 0.5012123100000000 0.0142150100000000 0.3756181500000000 0.4991756600000000 0.4928796200000000 0.6273881500000000 0.7384015300000000 0.4831248500000000 0.9760875200000000 0.6238295899999999 0.2509114400000000 0.3107433300000000 0.0012123100000000 0.4857849900000000 0.8756181500000000 0.7384015300000000 0.5168751499999999 0.4760875200000000 0.3761704100000000 0.2509114400000000 0.1892566700000000 0.5008243400000000 0.4928796200000000 0.8726118500000000 0.1238295900000000 0.2490885600000000 0.8107433300000000 0.8735804100000000 0.2438310700000000 0.1915906000000000 0.8761704100000000 0.2490885600000000 0.6892566700000000 0.3918208800000000 0.2446876500000000 0.4343655000000000 0.8918208800000000 0.2553123500000000 0.9343655000000000 0.7639157100000000 0.9905626000000000 0.7459621800000000 0.7615984700000000 0.9831248500000001 0.5239124800000000 0.6081791200000000 0.2446876500000000 0.0656345000000000 0.6126908200000001 0.7547155100000000 0.0412826900000000 0.6264195900000000 0.2561689300000000 0.8084093999999999 0.6264195900000000 0.7438310699999999 0.3084094000000000 0.6126908200000001 0.2452844900000000 0.5412826900000001 0.9987876900000000 0.4857849900000000 0.6243818500000000 0.7360842900000000 0.5094373999999999 0.2540378200000000 0.4987876900000000 0.0142150100000000 0.1243818500000000 0.7360842900000000 0.4905626000000000 0.7540378200000000 0.7615984700000000 0.0168751500000000 0.0239124800000000 0.1081791200000000 0.2553123500000000 0.5656345000000000 0.4991756600000000 0.5071203799999999 0.1273881500000000 0.3873091800000000 0.7547155100000000 0.4587173100000000 0.3735804100000000 0.2561689300000000 0.6915906000000001 0.2639157100000000 0.5094373999999999 0.2459621800000000 0.3873091800000000 0.2452844900000000 0.9587173100000000 0.5008243400000000 0.5071203799999999 0.3726118500000000 0.0012123100000000 0.5142150100000000 0.3756181500000000 0.9991756600000000 0.9928796200000000 0.6273881500000000 0.2384015300000000 0.9831248500000001 0.9760875200000000 0.1238295900000000 0.7509114400000000 0.3107433300000000 0.5012123100000000 0.9857849900000000 0.8756181500000000 0.2384015300000000 0.0168751500000000 0.4760875200000000 0.8761704100000000 0.7509114400000000 0.1892566700000000 0.0008243400000000 0.9928796200000000 0.8726118500000000 0.6238295899999999 0.7490885600000000 0.8107433300000000 0.3735804100000000 0.7438310699999999 0.1915906000000000 0.3761704100000000 0.7490885600000000 0.6892566700000000 0.8918208800000000 0.7446876499999999 0.4343655000000000 0.3918208800000000 0.7553123500000000 0.9343655000000000 0.2639157100000000 0.4905626000000000 0.7459621800000000 0.2615984700000000 0.4831248500000000 0.5239124800000000 0.1081791200000000 0.7446876499999999 0.0656345000000000 0.1126908200000000 0.2547155100000000 0.0412826900000000 0.1264195900000000 0.7561689300000000 0.8084093999999999 0.1264195900000000 0.2438310700000000 0.3084094000000000 0.1126908200000000 0.7452844900000000 0.5412826900000001 0.4987876900000000 0.9857849900000000 0.6243818500000000 0.2360842900000000 0.0094374000000000 0.2540378200000000 0.9987876900000000 0.5142150100000000 0.1243818500000000 0.2360842900000000 0.9905626000000000 0.7540378200000000 0.2615984700000000 0.5168751499999999 0.0239124800000000 0.6081791200000000 0.7553123500000000 0.5656345000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 341.213600 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 1 2 1 0.000 0.000 0.000