# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cad39acf-6b44-4780-836e-803db03e181b/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 NaBePO4 / P2_1/c (14) / materials id 6392](https://mdr.nims.go.jp/datasets/55b67d46-8161-4ffb-b0fd-3d3e620e77d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 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>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Na P   1.0     8.1469405699999999    0.0000000000000000   -0.0008514700000000     0.0000000000000000    7.8179466700000004    0.0000000000000000    -8.1270066900000000    0.0000000000000000   14.2197186000000002 Be O Na P  12  48  12  12Direct   0.6579203800000000  0.6676715700000000  0.5906751900000000   0.3420796200000000  0.1676715700000000  0.9093248100000000   0.3420796200000000  0.3323284300000000  0.4093248100000000   0.6579203800000000  0.8323284300000000  0.0906751900000000   0.9822599000000000  0.1683108700000000  0.5805304700000000   0.0177401000000000  0.6683108700000000  0.9194695300000000   0.0177401000000000  0.8316891300000000  0.4194695300000000   0.9822599000000000  0.3316891300000000  0.0805304700000000   0.3195761000000000  0.6677283000000001  0.7406328900000000   0.6804239000000001  0.1677283000000000  0.7593671100000000   0.6804239000000001  0.3322717000000000  0.2593671100000000   0.3195761000000000  0.8322716999999999  0.2406328900000000   0.6154191800000000  0.4716841800000000  0.6094044500000000   0.3845808200000000  0.9716841800000000  0.8905955500000000   0.3845808200000000  0.5283158200000000  0.3905955500000000   0.6154191800000000  0.0283158200000000  0.1094044500000000   0.8972442200000000  0.9746050700000000  0.5639093600000000   0.1027557800000000  0.4746050700000000  0.9360906400000000   0.1027557800000000  0.0253949300000000  0.4360906400000000   0.8972442200000000  0.5253949300000000  0.0639093600000000   0.2756894600000000  0.4711582300000000  0.7004008500000001   0.7243105400000001  0.9711582300000000  0.7995991500000000   0.7243105400000001  0.5288417700000000  0.2995991500000000   0.2756894600000000  0.0288417700000000  0.2004008500000000   0.6070247000000000  0.1629654500000000  0.6474183000000000   0.3929753000000000  0.6629654500000000  0.8525817000000000   0.3929753000000000  0.8370345500000000  0.3525817000000000   0.6070247000000000  0.3370345500000000  0.1474183000000000   0.8068722800000000  0.6660354200000000  0.5518681400000001   0.1931277200000000  0.1660354200000000  0.9481318600000000   0.1931277200000000  0.3339645800000000  0.4481318600000000   0.8068722800000000  0.8339645800000000  0.0518681400000000   0.2089168800000000  0.1636476500000000  0.6527374300000000   0.7910831200000000  0.6636476499999999  0.8472625700000000   0.7910831200000000  0.8363523500000000  0.3472625700000000   0.2089168800000000  0.3363523500000000  0.1527374300000000   0.4550672900000000  0.7542961000000000  0.5150897000000000   0.5449327100000000  0.2542961000000000  0.9849103000000000   0.5449327100000000  0.2457039000000000  0.4849103000000000   0.4550672900000000  0.7457039000000000  0.0150897000000000   0.0712640300000000  0.7519344299999999  0.5223039500000000   0.9287359700000000  0.2519344300000000  0.9776960500000000   0.9287359700000000  0.2480655700000000  0.4776960500000000   0.0712640300000000  0.7480655700000001  0.0223039500000000   0.4684384800000000  0.7488316300000000  0.7126598800000000   0.5315615200000000  0.2488316300000000  0.7873401200000000   0.5315615200000000  0.2511683700000000  0.2873401200000000   0.4684384800000000  0.7511683700000000  0.2126598800000000   0.8732399100000000  0.2763075100000000  0.6240815700000000   0.1267600900000000  0.7763075100000000  0.8759184300000000   0.1267600900000000  0.7236924900000000  0.3759184300000000   0.8732399100000000  0.2236924900000000  0.1240815700000000   0.1192002400000000  0.7686167300000000  0.6867954700000001   0.8807997600000000  0.2686167300000000  0.8132045300000000   0.8807997600000000  0.2313832700000000  0.3132045300000000   0.1192002400000000  0.7313832700000000  0.1867954700000000   0.7519741300000000  0.7656793700000000  0.6907386600000001   0.2480258700000000  0.2656793700000000  0.8092613399999999   0.2480258700000000  0.2343206300000000  0.3092613400000000   0.7519741300000000  0.7343206300000000  0.1907386600000000   0.2972338900000000  0.5333838900000001  0.5686264200000000   0.7027661100000000  0.0333838900000000  0.9313735800000000   0.7027661100000000  0.4666161100000000  0.4313735800000000   0.2972338900000000  0.9666161100000000  0.0686264200000000   0.3565285400000000  0.9700169600000000  0.5883310400000000   0.6434714600000000  0.4700169600000000  0.9116689600000000   0.6434714600000000  0.0299830400000000  0.4116689600000000   0.3565285400000000  0.5299830400000001  0.0883310400000000   0.0029436200000000  0.5020453300000001  0.7494495000000000   0.9970563800000000  0.0020453300000000  0.7505505000000000   0.9970563800000000  0.4979546700000000  0.2505505000000000   0.0029436200000000  0.9979546700000000  0.2494495000000000   0.6597858500000000  0.2884834900000000  0.5913186600000000   0.3402141500000000  0.7884834900000000  0.9086813400000000   0.3402141500000000  0.7115165100000000  0.4086813400000000   0.6597858500000000  0.2115165100000000  0.0913186600000000   0.9744931600000000  0.7902393599999999  0.5813077099999999   0.0255068400000000  0.2902393600000000  0.9186922900000000   0.0255068400000000  0.2097606400000000  0.4186922900000000   0.9744931600000000  0.7097606400000001  0.0813077100000000   0.3172418300000000  0.2853594900000000  0.7372499200000000   0.6827581700000001  0.7853594900000000  0.7627500800000000   0.6827581700000001  0.7146405100000000  0.2627500800000000   0.3172418300000000  0.2146405100000000  0.2372499200000000vasp-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     3     1 0.000 0.000 0.000