# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/761ec0e6-d365-4e94-99d3-84ec74c92f26/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 CaBe2(PO4)2 / P2_1/c (14) / materials id 6772](https://mdr.nims.go.jp/datasets/6162d1d7-4b10-46d2-9369-827c96e1f442)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Be O P Ca   1.0     7.7890754600000003    0.0000000000000000   -0.0001560200000000     0.0000000000000000    8.7898113599999999    0.0000000000000000    -0.0657011900000000    0.0000000000000000    8.3089208100000000 Be O P Ca   8  32   8   4Direct   0.4299920200000000  0.1945033300000000  0.9449727700000000   0.9305903200000000  0.0779216500000000  0.2336826300000000   0.0694096800000000  0.5779216500000000  0.2663173700000000   0.0694096800000000  0.9220783500000000  0.7663173700000000   0.9305903200000000  0.4220783500000000  0.7336826300000000   0.5700079800000000  0.6945033300000000  0.5550272300000000   0.5700079800000000  0.8054966700000000  0.0550272300000000   0.4299920200000000  0.3054966700000000  0.4449727700000000   0.7417637600000000  0.0777200100000000  0.3178918100000000   0.7417637600000000  0.4222799900000000  0.8178918100000000   0.2582362400000000  0.9222799900000000  0.6821081900000000   0.2582362400000000  0.5777200100000000  0.1821081900000000   0.2398032600000000  0.3475185300000000  0.4983730400000000   0.7601967400000000  0.8475185300000000  0.0016269600000000   0.7601967400000000  0.6524814700000000  0.5016269600000001   0.2398032600000000  0.1524814700000000  0.9983730400000000   0.9307628600000000  0.1917286500000000  0.0814097300000000   0.0692371400000000  0.6917286499999999  0.4185902700000000   0.0692371400000000  0.8082713500000001  0.9185902700000000   0.9307628600000000  0.3082713500000000  0.5814097300000001   0.5070795500000000  0.0753259000000000  0.8120356100000000   0.4929204500000000  0.5753258999999999  0.6879643900000000   0.4929204500000000  0.9246741000000001  0.1879643900000000   0.5070795500000000  0.4246741000000000  0.3120356100000000   0.9943094400000000  0.0884895400000000  0.8078357500000000   0.0056905600000000  0.5884895400000000  0.6921642500000000   0.0056905600000000  0.9115104600000000  0.1921642500000000   0.9943094400000000  0.4115104600000000  0.3078357500000000   0.4354726000000000  0.3675074500000000  0.8728880700000000   0.5645274000000000  0.8675074500000000  0.6271119300000000   0.5645274000000000  0.6324925500000000  0.1271119300000000   0.4354726000000000  0.1324925500000000  0.3728880700000000   0.0579757700000000  0.3640844100000000  0.8781660900000000   0.9420242300000000  0.8640844100000000  0.6218339100000000   0.9420242300000000  0.6359155900000000  0.1218339100000000   0.0579757700000000  0.1359155900000000  0.3781660900000000   0.5653401300000001  0.3062894600000000  0.5966319200000000   0.4346598700000000  0.8062894600000000  0.9033680800000000   0.4346598700000000  0.6937105400000000  0.4033680800000000   0.5653401300000001  0.1937105400000000  0.0966319200000000   0.0607655400000000  0.3024876800000000  0.4416538300000000   0.9392344600000000  0.8024876800000000  0.0583461700000000   0.9392344600000000  0.6975123200000000  0.5583461700000000   0.0607655400000000  0.1975123200000000  0.9416538300000000   0.5604955400000000  0.0818145300000000  0.2387269400000000   0.4395044600000000  0.5818145299999999  0.2612730600000000   0.4395044600000000  0.9181854700000001  0.7612730599999999   0.5604955400000000  0.4181854700000000  0.7387269400000001   0.7560583100000000  0.4141926100000000  0.1148231200000000   0.2439416900000000  0.9141926100000000  0.3851768800000000   0.2439416900000000  0.5858073900000000  0.8851768799999999   0.7560583100000000  0.0858073900000000  0.6148231200000001vasp-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     2 0.000 0.000 0.000