# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1de1efdb-dcc3-4fab-9ed7-9465be3b4049/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 La4(B2O5)3 / C2/c (15) / materials id 772771](https://mdr.nims.go.jp/datasets/3fe9a417-5a0e-4352-b4f0-33441b1d2a94)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</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 La B O   1.0    12.1307164000000007    0.0000000000000000    0.0210820200000000     0.0000000000000000    4.4651890800000000    0.0000000000000000    -2.5429631399999999    0.0000000000000000   19.5006755799999993 La B O  16  24  60Direct   0.8588477600000000  0.2122684400000000  0.6964392800000000   0.8765398100000000  0.2089509600000000  0.9056785600000000   0.8588477600000000  0.7877315600000000  0.1964392800000000   0.8765398100000000  0.7910490400000000  0.4056785600000000   0.6234601900000001  0.7089509600000000  0.5943214400000000   0.6411522400000000  0.7122684400000000  0.8035607200000000   0.6234601900000001  0.2910490400000000  0.0943214400000000   0.6411522400000000  0.2877315600000000  0.3035607200000000   0.3588477600000000  0.7122684400000000  0.6964392800000000   0.3765398100000000  0.7089509600000000  0.9056785600000000   0.3588477600000000  0.2877315600000000  0.1964392800000000   0.3765398100000000  0.2910490400000000  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0.4411450000000000  0.1027356900000000  0.3042100600000000   0.3696494500000000  0.6073292699999999  0.0271879200000000   0.3288481000000000  0.3522967700000000  0.7987463200000000   0.2912954200000000  0.2127506200000000  0.9534161900000000   0.2087045800000000  0.7127506200000000  0.5465838100000000   0.3133929900000000  0.7707097300000000  0.1366939700000000   0.3288481000000000  0.6477032300000001  0.2987463200000000   0.1711519000000000  0.8522967700000000  0.7012536800000000   0.1866070100000000  0.7292902700000000  0.8633060299999999   0.2912954200000000  0.7872493800000000  0.4534161900000000   0.2087045800000000  0.2872493800000000  0.0465838100000000   0.1711519000000000  0.1477032300000000  0.2012536800000000   0.1303505500000000  0.8926707300000000  0.9728120800000000   0.0588550000000000  0.3972643100000000  0.6957899400000001   0.1866070100000000  0.2707097300000000  0.3633060300000000   0.0917739300000000  0.3871259600000000  0.9317732500000000   0.0035567100000000  0.8178074900000000  0.6248993600000000   0.0000000000000000  0.8488226600000000  0.7500000000000000   0.1303505500000000  0.1073292700000000  0.4728120800000000   0.0588550000000000  0.6027356900000000  0.1957899400000000   0.0917739300000000  0.6128740400000000  0.4317732500000000   0.0035567100000000  0.1821925100000000  0.1248993600000000   0.0000000000000000  0.1511773400000000  0.2500000000000000vasp-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     4     1 0.000 0.000 0.000