# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/080fac85-f106-4300-92f5-2099e7190a3b/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 CaTaF7 / P2_1/c (14) / materials id 558235](https://mdr.nims.go.jp/datasets/cf67d507-8d4f-45ea-af08-f33082051f4c)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 12Ta 180.94800000 11.00000000 PAW_PBE Ta_pv 07Sep2000 84F 18.99800000 7.00000000 PAW_PBE F 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 Ta F 1.0 13.3498017800000000 0.0000000000000000 0.0174500400000000 0.0000000000000000 11.6436969300000008 0.0000000000000000 -0.1156466500000000 0.0000000000000000 9.8408965300000002 Ca Ta F 12 12 84Direct 0.5397573800000000 0.3993287300000000 0.7630075199999999 0.8336322100000000 0.5956025000000000 0.9228500600000000 0.4602426200000000 0.6006712700000000 0.2369924800000000 0.1798436300000000 0.9158803700000000 0.0443105000000000 0.1663677900000000 0.4043975000000000 0.0771499400000000 0.8201563700000000 0.0841196300000000 0.9556895000000000 0.5397573800000000 0.1006712700000000 0.2630075200000000 0.8201563700000000 0.4158803700000000 0.4556895000000000 0.1798436300000000 0.5841196300000000 0.5443104999999999 0.4602426200000000 0.8993287300000000 0.7369924800000001 0.8336322100000000 0.9043975000000000 0.4228500600000000 0.1663677900000000 0.0956025000000000 0.5771499400000000 0.6530970100000000 0.8528540200000000 0.0807492400000000 0.3231100100000000 0.8810241599999999 0.4098824600000000 0.6768899900000001 0.3810241600000000 0.0901175400000000 0.3231100100000000 0.6189758400000001 0.9098824599999999 0.9854903600000000 0.3533013300000000 0.7397663400000001 0.0145096400000000 0.8533013300000000 0.7602336600000000 0.3469029900000000 0.1471459800000000 0.9192507599999999 0.9854903600000000 0.1466986700000000 0.2397663400000000 0.3469029900000000 0.3528540200000000 0.4192507600000000 0.6768899900000001 0.1189758400000000 0.5901175400000001 0.6530970100000000 0.6471459800000000 0.5807492400000001 0.0145096400000000 0.6466986699999999 0.2602336600000000 0.0686307400000000 0.4791727700000000 0.6765936200000000 0.8656013400000000 0.4473504300000000 0.6822079400000001 0.6243152800000000 0.2497028200000000 0.6911743400000000 0.7056146000000000 0.7108622400000000 0.9989058800000000 0.1100169700000000 0.7396584399999999 0.7053815500000000 0.6881302000000000 0.0401113400000000 0.4059790300000000 0.7453163400000000 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0.5630873900000000 0.8700002000000000 0.9282524800000000 0.2943854000000000 0.2891377600000000 0.0010941200000000 0.2355261200000000 0.7369602300000000 0.9796553700000000 0.9634791200000000 0.1674538500000000 0.0422673600000000 0.7057003200000000 0.4107887500000000 0.2838675000000000 0.7453163400000000 0.8555398900000000 0.2314567000000000 0.4287096900000000 0.8177599000000000 0.5279031400000000 0.1343986600000000 0.9473504300000000 0.8177920599999999 0.2546836600000000 0.3555398900000000 0.2685433000000000 0.0365208800000000 0.8325461500000000 0.9577326400000000 0.1100169700000000 0.7603415600000000 0.2053815500000000 0.9345056800000000 0.7188118500000000 0.8144080700000000 0.4369126100000000 0.3700002000000000 0.5717475200000000 0.9634791200000000 0.3325461500000000 0.5422673600000000 0.5424601800000000 0.9175192900000000 0.1895383000000000 0.3756847200000000 0.7497028200000000 0.8088256600000000 0.3756847200000000 0.7502971800000000 0.3088256600000000 0.6881302000000000 0.4598886600000000 0.9059790300000000 0.6243152800000000 0.2502971800000000 0.1911743400000000 0.0567455200000000 0.5520257000000000 0.1044076100000000 0.5787788800000000 0.4993114600000000 0.1184306000000000 0.5424601800000000 0.5824807100000000 0.6895382999999999 0.9313692600000000 0.5208272300000000 0.3234063800000000 0.3336041600000000 0.5267277200000000 0.4149522700000000 0.9345056800000000 0.7811881500000000 0.3144080700000000 0.7644738799999999 0.2630397700000000 0.0203446300000000 0.0883568800000000 0.3333222300000000 0.8822160100000001 0.3118698000000000 0.5401113400000002 0.0940209700000000 0.4212211200000000 0.5006885400000001 0.8815694000000001 0.2009851500000000 0.5279022000000000 0.9047137800000000 0.7057003200000000 0.0892112500000000 0.7838674999999999 0.5901918300000000 0.7746126200000000 0.6768210299999999 0.7990148500000001 0.0279022000000000 0.5952862200000000 0.2942996800000000 0.5892112500000000 0.7161325000000001 0.5712903100000000 0.3177599000000000 0.9720968600000000 0.7990148500000001 0.4720978000000000 0.0952862200000000 0.0365208800000000 0.6674538500000000 0.4577326400000000 0.0654943200000000 0.2188118500000000 0.6855919300000000 0.7644738799999999 0.2369602300000000 0.5203446300000000 0.4098081700000000 0.2253873800000000 0.3231789700000000 0.8899830300000000 0.2603415600000000 0.2946184500000000 0.7687291400000000 0.6029675400000001 0.4675346500000000 0.2009851500000000 0.9720978000000000 0.4047137800000000vasp-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 1 2 2 0.000 0.000 0.000