# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4c1ff43-61f1-4b3e-ac4a-b18467dff834/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 Ba2Zn(BO3)2 / Pca2_1 (29) / materials id 559138](https://mdr.nims.go.jp/datasets/37eb6f4f-fb07-4cb0-8b7d-aff657842307)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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/POSCAR-unitcell Ba Zn B O   1.0    14.9991112500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7236712900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1616539699999997 Ba Zn B O  16   8  16  48Direct   0.8852675300000000  0.1353571400000000  0.6261974299999999   0.6147324700000000  0.1353571400000000  0.1261974300000000   0.6135539900000000  0.2099772900000000  0.6770518800000001   0.3864460100000000  0.7900227100000000  0.1770518800000000   0.5985542300000000  0.6893934700000000  0.4149137200000000   0.1147324700000000  0.8646428600000000  0.1261974300000000   0.6189298100000000  0.6737170000000000  0.8903071800000000   0.1135539900000000  0.7900227100000000  0.6770518800000001   0.8810701900000000  0.6737170000000000  0.3903071800000000   0.0985542300000000  0.3106065300000000  0.4149137200000000   0.3810701900000000  0.3262830000000000  0.3903071800000000   0.4014457700000000  0.3106065300000000  0.9149137200000000   0.9014457700000000  0.6893934700000000  0.9149137200000000   0.3852675300000000  0.8646428600000000  0.6261974299999999   0.1189298100000000  0.3262830000000000  0.8903071800000000   0.8864460100000000  0.2099772900000000  0.1770518800000000   0.7890054399999999  0.5070324399999999  0.6499300100000001   0.7744061799999999  0.0129779700000000  0.9027315600000000   0.2744061800000000  0.9870220300000000  0.9027315600000000   0.7255938200000001  0.0129779700000000  0.4027315600000000   0.2255938200000000  0.9870220300000000  0.4027315600000000   0.2109945600000000  0.4929675600000000  0.1499300100000000   0.2890054400000000  0.4929675600000000  0.6499300100000001   0.7109945600000001  0.5070324399999999  0.1499300100000000   0.2645919100000000  0.6528126599999999  0.9110950799999999   0.0123066200000000  0.5573346900000000  0.1728192600000000   0.7511957400000000  0.8416972700000001  0.1577292300000000   0.4857754500000000  0.9909153000000001  0.9197012200000000   0.4876933800000000  0.5573346900000000  0.6728192600000000   0.2511957400000000  0.1583027300000000  0.1577292300000000   0.2488042600000000  0.1583027300000000  0.6577292299999999   0.7354080900000000  0.3471873400000000  0.4110950800000000   0.0142245500000000  0.9909153000000001  0.4197012200000000   0.9857754500000000  0.0090847000000000  0.9197012200000000   0.5123066199999999  0.4426653100000000  0.1728192600000000   0.5142245500000000  0.0090847000000000  0.4197012200000000   0.9876933800000000  0.4426653100000000  0.6728192600000000   0.7488042600000000  0.8416972700000001  0.6577292299999999   0.7645919100000000  0.3471873400000000  0.9110950799999999   0.2354080900000000  0.6528126599999999  0.4110950800000000   0.2667687900000000  0.6571724299999999  0.7751445100000001   0.7667687900000000  0.3428275700000000  0.7751445100000001   0.7723107800000000  0.4835521100000000  0.9800500800000000   0.5988306000000000  0.9947348000000000  0.3618718200000000   0.2344753400000000  0.2928630900000000  0.2265026300000000   0.4125114200000000  0.5333831200000000  0.5930445799999999   0.2453302200000000  0.7880581200000000  0.4810541100000000   0.2723107800000000  0.5164478900000000  0.9800500800000000   0.9674618200000000  0.6962157600000001  0.1598329400000000   0.5447535700000000  0.1081519800000000  0.8916939699999999   0.7276892200000000  0.4835521100000000  0.4800500800000000   0.0079485800000000  0.1258408500000000  0.0045170500000000   0.9125114200000000  0.4666168800000000  0.5930445799999999   0.0874885800000000  0.5333831200000000  0.0930445800000000   0.4674618200000000  0.3037842400000000  0.1598329400000000   0.2726204900000000  0.0262218200000000  0.2264762000000000   0.2276892200000000  0.5164478900000000  0.4800500800000000   0.9826578600000000  0.4497519800000000  0.2619382700000000   0.5173421400000000  0.4497519800000000  0.7619382700000000   0.0325381800000000  0.3037842400000000  0.6598329400000000   0.0988306000000000  0.0052652000000000  0.3618718200000000   0.5874885800000000  0.4666168800000000  0.0930445800000000   0.7546697800000000  0.2119418800000000  0.9810541100000000   0.4552464300000000  0.8918480200000000  0.3916939700000000   0.4920514200000000  0.1258408500000000  0.5045170500000000   0.2273795100000000  0.0262218200000000  0.7264762000000000   0.7332312100000000  0.3428275700000000  0.2751445100000000   0.2546697800000000  0.7880581200000000  0.9810541100000000   0.5079485800000000  0.8741591500000000  0.0045170500000000   0.4011694000000000  0.0052652000000000  0.8618718200000000   0.9920514200000000  0.8741591500000000  0.5045170500000000   0.7655246600000000  0.7071369100000000  0.7265026299999999   0.5325381800000000  0.6962157600000001  0.6598329400000000   0.4826578600000000  0.5502480199999999  0.2619382700000000   0.9011694000000000  0.9947348000000000  0.8618718200000000   0.0447535700000000  0.8918480200000000  0.8916939699999999   0.7453302200000000  0.2119418800000000  0.4810541100000000   0.7344753399999999  0.7071369100000000  0.2265026300000000   0.7450957899999999  0.8448976800000000  0.0218972500000000   0.2549042100000000  0.1551023200000000  0.5218972500000000   0.7549042100000000  0.8448976800000000  0.5218972500000000   0.2655246600000000  0.2928630900000000  0.7265026299999999   0.2450957900000000  0.1551023200000000  0.0218972500000000   0.7726204900000000  0.9737781800000000  0.2264762000000000   0.9552464300000000  0.1081519800000000  0.3916939700000000   0.0173421400000000  0.5502480199999999  0.7619382700000000   0.7273795100000000  0.9737781800000000  0.7264762000000000   0.2332312100000000  0.6571724299999999  0.2751445100000000vasp-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     1     2     2 0.000 0.000 0.000