# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c0646f1-f013-40f0-be06-f8db47a4e874/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 Ba2CaP4(H3O8)2 / P2_1/c (14) / materials id 758007](https://mdr.nims.go.jp/datasets/ef3e8fd0-e72f-4223-897f-5041fa5b5e00)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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/POSCAR-unitcell Ba Ca P H O   1.0     5.4860474300000002    0.0000000000000000    0.0023544500000000     0.0000000000000000   10.2280840400000006    0.0000000000000000    -2.2225386999999999    0.0000000000000000   12.0096733199999992 Ba Ca P H O   4   2   8  12  32Direct   0.1445584800000000  0.3418669100000000  0.8274087300000000   0.1445584800000000  0.1581330900000000  0.3274087300000000   0.8554415200000001  0.8418669100000000  0.6725912700000001   0.8554415200000001  0.6581330900000000  0.1725912700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2391378300000000  0.6967835000000000  0.9444968400000000   0.2391378300000000  0.8032165000000000  0.4444968400000000   0.4109936000000000  0.0082861000000000  0.7972657599999999   0.4109936000000000  0.4917139000000000  0.2972657600000000   0.5890063999999999  0.5082861000000001  0.7027342400000001   0.5890063999999999  0.9917139000000000  0.2027342400000000   0.7608621700000000  0.1967835000000000  0.5555031600000000   0.7608621700000000  0.3032165000000000  0.0555031600000000   0.2994326100000000  0.9620462800000000  0.5687390900000000   0.3734688900000000  0.6742035600000000  0.7597910400000000   0.5645631300000000  0.8244608000000000  0.9336784499999999   0.4354368700000000  0.3244608000000000  0.5663215500000001   0.2994326100000000  0.5379537200000000  0.0687390900000000   0.6265311099999999  0.1742035600000000  0.7402089600000000   0.3734688900000000  0.8257964400000000  0.2597910400000000   0.7005673900000000  0.4620462800000000  0.9312609100000000   0.5645631300000000  0.6755392000000000  0.4336784500000000   0.4354368700000000  0.1755392000000000  0.0663215500000000   0.6265311099999999  0.3257964400000000  0.2402089600000000   0.7005673900000000  0.0379537200000000  0.4312609100000000   0.1669486100000000  0.6973048100000000  0.8176951299999999   0.1730868700000000  0.0089460200000000  0.8447886099999999   0.2429657200000000  0.5486752200000000  0.9811875799999999   0.0706371200000000  0.7251658500000000  0.5060358300000001   0.1669486100000000  0.8026951900000000  0.3176951300000000   0.1730868700000000  0.4910539800000000  0.3447886100000000   0.2429657200000000  0.9513247800000000  0.4811875800000000   0.0706371200000000  0.7748341500000000  0.0060358300000000   0.3755329000000000  0.9385480900000001  0.6834714600000000   0.3670337100000000  0.4418823000000000  0.6258470300000001   0.5185246100000001  0.7428535300000000  0.9784524700000000   0.4767299200000000  0.1569690900000000  0.7811755700000000   0.5232700800000001  0.6569690900000000  0.7188244300000000   0.4814753900000000  0.2428535300000000  0.5215475300000000   0.6329662899999999  0.9418823000000000  0.8741529700000000   0.6244670999999999  0.4385480900000000  0.8165285400000000   0.3755329000000000  0.5614519099999999  0.1834714600000000   0.3670337100000000  0.0581177000000000  0.1258470300000000   0.5185246100000001  0.7571464700000000  0.4784524700000000   0.4767299200000000  0.3430309100000000  0.2811755700000000   0.5232700800000001  0.8430309100000000  0.2188244300000000   0.4814753900000000  0.2571464700000000  0.0215475300000000   0.6329662899999999  0.5581176999999999  0.3741529700000000   0.6244670999999999  0.0614519100000000  0.3165285400000000   0.9293628800000000  0.2251658500000000  0.9939641700000000   0.7570342800000001  0.0486752200000000  0.5188124200000002   0.8269131300000000  0.5089460200000000  0.6552113900000001   0.8330513900000001  0.1973048100000000  0.6823048700000001   0.9293628800000000  0.2748341500000000  0.4939641700000000   0.7570342800000001  0.4513247800000000  0.0188124200000000   0.8269131300000000  0.9910539800000000  0.1552113900000000   0.8330513900000001  0.3026951900000000  0.1823048700000000vasp-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     2     2 0.000 0.000 0.000