# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06e20ece-5504-40a9-aefe-567c89342e2d/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 Ba2CaUO6 / P2_1/c (14) / materials id 557448](https://mdr.nims.go.jp/datasets/24aec56f-0335-4240-82e9-921163289e79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Ca U O   1.0     6.1427357799999998    0.0000000000000000   -0.0008892600000000     0.0000000000000000    6.1013277500000003    0.0000000000000000    -6.1184347800000003    0.0000000000000000    8.6184101200000001 Ba Ca U O   4   2   2  12Direct   0.7558674400000001  0.9807742900000000  0.7496084900000000   0.2441325600000000  0.4807742900000000  0.7503915100000000   0.2441325600000000  0.0192257100000000  0.2503915100000000   0.7558674400000001  0.5192257100000000  0.2496084900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7796600900000000  0.2152571600000000  0.5370799700000000   0.3071663100000000  0.4872670800000000  0.2355643100000000   0.8266125300000000  0.7404013000000000  0.5403241800000000   0.2203399100000000  0.7847428400000001  0.4629200300000000   0.3071663100000000  0.0127329200000000  0.7355643100000000   0.1733874700000000  0.2404013000000000  0.9596758200000000   0.7796600900000000  0.2847428400000000  0.0370799700000000   0.2203399100000000  0.7152571599999999  0.9629200300000000   0.6928336900000001  0.9872670800000000  0.2644356900000000   0.6928336900000001  0.5127329199999999  0.7644356900000000   0.8266125300000000  0.7595987000000000  0.0403241800000000   0.1733874700000000  0.2595987000000000  0.4596758200000000vasp-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     4     3     2 0.000 0.000 0.000