# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56c4ff03-d2ef-42b3-a11a-63c2e1a98902/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 BaCd(PO3)4 / P2_1/c (14) / materials id 540736](https://mdr.nims.go.jp/datasets/108e76d2-ae86-4b1f-8175-63e28d958988)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 32P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 96O 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 Ba Cd P O 1.0 7.2486430100000003 0.0000000000000000 -0.0075098700000000 0.0000000000000000 9.2783119999999997 0.0000000000000000 -7.0835167300000004 0.0000000000000000 15.0275687199999997 Ba Cd P O 4 4 16 48Direct 0.3521836100000000 0.1093473100000000 0.3676746000000000 0.6478163900000000 0.6093473100000000 0.1323254000000000 0.6478163900000000 0.8906526900000000 0.6323254000000000 0.3521836100000000 0.3906526900000000 0.8676746000000000 0.1532068200000000 0.7705955500000000 0.1574024300000000 0.8467931800000000 0.2705955500000000 0.3425975700000000 0.8467931800000000 0.2294044500000000 0.8425975700000000 0.1532068200000000 0.7294044500000000 0.6574024300000000 0.1890370800000000 0.1645402200000000 0.5580113799999999 0.8109629200000000 0.6645402200000000 0.9419886200000001 0.8109629200000000 0.8354597800000000 0.4419886200000000 0.1890370800000000 0.3354597800000000 0.0580113800000000 0.7775291400000000 0.2506554600000000 0.0396464000000000 0.2224708600000000 0.7506554599999999 0.4603536000000000 0.2224708600000000 0.7493445400000001 0.9603536000000000 0.7775291400000000 0.2493445400000000 0.5396464000000001 0.8111766400000000 0.4797317600000000 0.6745935000000001 0.1888233600000000 0.9797317600000000 0.8254064999999999 0.1888233600000000 0.5202682400000000 0.3254065000000000 0.8111766400000000 0.0202682400000000 0.1745935000000000 0.4178274300000000 0.3990265700000000 0.6782956200000000 0.5821725700000000 0.8990265700000000 0.8217043800000000 0.5821725700000000 0.6009734300000000 0.3217043800000000 0.4178274300000000 0.1009734300000000 0.1782956200000000 0.3023049100000000 0.3194872300000000 0.5846744500000001 0.6976950900000001 0.8194872300000000 0.9153255500000000 0.6976950900000001 0.6805127700000000 0.4153255500000000 0.3023049100000000 0.1805127700000000 0.0846744500000000 0.0046142100000000 0.1874690200000000 0.5870639100000000 0.9953857900000000 0.6874690200000000 0.9129360900000000 0.9953857900000000 0.8125309800000000 0.4129360900000000 0.0046142100000000 0.3125309800000000 0.0870639100000000 0.7984580200000000 0.0959877900000000 0.0858137300000000 0.2015419800000000 0.5959877900000000 0.4141862700000000 0.2015419800000000 0.9040122100000000 0.9141862700000000 0.7984580200000000 0.4040122100000000 0.5858137299999999 0.5765098300000000 0.4928815700000000 0.6574248300000001 0.4234901700000000 0.9928815700000000 0.8425751700000000 0.4234901700000000 0.5071184300000000 0.3425751700000000 0.5765098300000000 0.0071184300000000 0.1574248300000000 0.1092841900000000 0.1579420500000000 0.4581084300000000 0.8907158100000000 0.6579420499999999 0.0418915700000000 0.8907158100000000 0.8420579500000001 0.5418915700000000 0.1092841900000000 0.3420579500000000 0.9581084300000000 0.3161799300000000 0.0446677400000000 0.6126272500000001 0.6838200700000000 0.5446677400000000 0.8873727500000000 0.6838200700000000 0.9553322600000000 0.3873727500000000 0.3161799300000000 0.4553322600000000 0.1126272500000000 0.7128232800000001 0.2202782800000000 0.9424973700000000 0.2871767200000000 0.7202782800000000 0.5575026300000000 0.2871767200000000 0.7797217200000000 0.0575026300000000 0.7128232800000001 0.2797217200000000 0.4424973700000000 0.6393777400000000 0.1513994500000000 0.5603743800000001 0.3606222600000000 0.6513994500000000 0.9396256200000001 0.3606222600000000 0.8486005500000000 0.4396256200000000 0.6393777400000000 0.3486005500000000 0.0603743800000000 0.8758171000000000 0.6321961400000000 0.6711201400000000 0.1241829000000000 0.1321961400000000 0.8288798600000000 0.1241829000000000 0.3678038600000000 0.3288798600000000 0.8758171000000000 0.8678038600000000 0.1711201400000000 0.9291975299999999 0.1100684100000000 0.2555035000000000 0.0708024700000000 0.6100684100000000 0.2444965000000000 0.0708024700000000 0.8899315900000000 0.7444965000000000 0.9291975299999999 0.3899315900000000 0.7555035000000000 0.5219607399999999 0.2925523700000000 0.7522145800000000 0.4780392600000000 0.7925523700000000 0.7477854200000000 0.4780392600000000 0.7074476300000000 0.2477854200000000 0.5219607399999999 0.2074476300000000 0.2522145800000000 0.2721221000000000 0.4978491400000000 0.6942529300000000 0.7278779000000000 0.9978491400000000 0.8057470700000000 0.7278779000000000 0.5021508600000000 0.3057470700000000 0.2721221000000000 0.0021508600000000 0.1942529300000000vasp-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