# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60ef0d3a-369e-4e23-a9cd-c1c383763148/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 BaAl2(SiO4)2 / P2_1/c (14) / materials id 6091](https://mdr.nims.go.jp/datasets/4763bc73-362f-4407-80af-b3a06ee084be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 O Al Si Ba   1.0     8.5771337200000008    0.0000000000000000   -0.0028693700000000     0.0000000000000000    9.6251316800000009    0.0000000000000000    -0.0288119300000000    0.0000000000000000    9.1026631800000004 O Al Si Ba  32   8   8   4Direct   0.2411093500000000  0.4139586300000000  0.2962492100000000   0.7588906500000000  0.9139586300000000  0.2037507900000000   0.7588906500000000  0.5860413700000000  0.7037507900000000   0.2411093500000000  0.0860413700000000  0.7962492100000000   0.2649356300000000  0.6612549999999999  0.0212029100000000   0.7350643700000000  0.1612550000000000  0.4787970900000000   0.7350643700000000  0.3387450000000000  0.9787970900000000   0.2649356300000000  0.8387450000000000  0.5212029100000000   0.9486944800000000  0.6854663800000000  0.9087038500000000   0.0513055200000000  0.1854663800000000  0.5912961500000000   0.0513055200000000  0.3145336200000000  0.0912961500000000   0.9486944800000000  0.8145336200000000  0.4087038500000000   0.5606890099999999  0.6852730499999999  0.9291975500000000   0.4393109900000000  0.1852730500000000  0.5708024500000000   0.4393109900000000  0.3147269500000000  0.0708024500000000   0.5606890099999999  0.8147269500000001  0.4291975500000000   0.0466513700000000  0.8639422100000000  0.1299713100000000   0.9533486300000000  0.3639422100000000  0.3700286900000000   0.9533486300000000  0.1360577900000000  0.8700286900000000   0.0466513700000000  0.6360577900000000  0.6299713100000000   0.5031036300000000  0.9094224100000000  0.6969503000000000   0.4968963700000000  0.4094224100000000  0.8030497000000000   0.4968963700000000  0.0905775900000000  0.3030497000000000   0.5031036300000000  0.5905775900000000  0.1969503000000000   0.0001641600000000  0.9269134900000000  0.6948313100000000   0.9998358400000000  0.4269134900000000  0.8051686900000000   0.9998358400000000  0.0730865100000000  0.3051686900000000   0.0001641600000000  0.5730865100000000  0.1948313100000000   0.4547170900000000  0.6399826200000001  0.6269559300000001   0.5452829100000001  0.1399826200000000  0.8730440699999999   0.5452829100000001  0.3600173800000000  0.3730440700000000   0.4547170900000000  0.8600173799999999  0.1269559300000000   0.4311779500000000  0.4221091900000000  0.2249183800000000   0.5688220500000001  0.9221091900000000  0.2750816200000000   0.5688220500000001  0.5778908100000000  0.7750816200000000   0.4311779500000000  0.0778908100000000  0.7249183800000000   0.0715546300000000  0.6925110100000000  0.0637908300000000   0.9284453700000000  0.1925110100000000  0.4362091700000000   0.9284453700000000  0.3074889900000000  0.9362091700000000   0.0715546300000000  0.8074889900000000  0.5637908300000001   0.0621607100000000  0.4170902800000000  0.2330073200000000   0.9378392900000000  0.9170902800000000  0.2669926800000000   0.9378392900000000  0.5829097200000000  0.7669926800000000   0.0621607100000000  0.0829097200000000  0.7330073200000000   0.4416844100000000  0.6983961700000000  0.0686177200000000   0.5583155900000000  0.1983961700000000  0.4313822800000000   0.5583155900000000  0.3016038300000000  0.9313822800000000   0.4416844100000000  0.8016038300000000  0.5686177200000000   0.7509427600000000  0.9114009900000000  0.8977318100000000   0.2490572400000000  0.4114009900000000  0.6022681900000000   0.2490572400000000  0.0885990100000000  0.1022681900000000   0.7509427600000000  0.5885990100000000  0.3977318100000000vasp-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     2     2     2 0.000 0.000 0.000