# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e077431-49be-4e9b-b338-58a082c82e66/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 Ca3La3(BO3)5 / P6_3mc (186) / materials id 6709](https://mdr.nims.go.jp/datasets/7561d391-57a3-4d09-88b9-86c7121b0876)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</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>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 B O Ca La   1.0    10.4656202799999996    0.0000000000000000    0.0000000000000000    -5.2328101399999998    9.0634930199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3404479199999999 B O Ca La  10  30   6   6Direct   0.0000000000000000  0.0000000000000000  0.2560699600000000   0.3333333300000000  0.6666666700000000  0.9020235800000000   0.6666666700000000  0.3333333300000000  0.4020235800000000   0.0000000000000000  0.0000000000000000  0.7560699600000000   0.8020818900000000  0.1979181100000000  0.9511484900000000   0.1979181100000000  0.3958362300000000  0.4511484900000000   0.6041637700000000  0.8020818900000000  0.4511484900000000   0.3958362300000000  0.1979181100000000  0.9511484900000000   0.8020818900000000  0.6041637700000000  0.9511484900000000   0.1979181100000000  0.8020818900000000  0.4511484900000000   0.4102887600000000  0.8205775300000000  0.9021263200000000   0.5897112400000000  0.4102887600000000  0.4021263200000000   0.1794224700000000  0.5897112400000000  0.9021263200000000   0.8205775300000000  0.4102887600000000  0.4021263200000000   0.5897112400000000  0.1794224700000000  0.4021263200000000   0.4102887600000000  0.5897112400000000  0.9021263200000000   0.2265914600000000  0.7734085400000000  0.2517670700000000   0.7734085400000000  0.5468170900000000  0.7517670700000000   0.4531829100000000  0.2265914600000000  0.7517670700000000   0.7734085400000000  0.2265914600000000  0.7517670700000000   0.5468170900000000  0.7734085400000000  0.2517670700000000   0.2265914600000000  0.4531829100000000  0.2517670700000000   0.0708636500000000  0.3727351000000000  0.5542855600000001   0.3727351000000000  0.3018714600000000  0.0542855600000000   0.6981285400000000  0.0708636500000000  0.0542855600000000   0.3018714600000000  0.9291363500000001  0.5542855600000001   0.6272649000000000  0.6981285400000000  0.5542855600000001   0.9291363500000001  0.6272649000000000  0.0542855600000000   0.0708636500000000  0.6981285400000000  0.5542855600000001   0.3018714600000000  0.3727351000000000  0.5542855600000001   0.6272649000000000  0.9291363500000001  0.5542855600000001   0.3727351000000000  0.0708636500000000  0.0542855600000000   0.9291363500000001  0.3018714600000000  0.0542855600000000   0.6981285400000000  0.6272649000000000  0.0542855600000000   0.0761748100000000  0.9238251900000000  0.2627328500000000   0.9238251900000000  0.8476504000000000  0.7627328500000000   0.1523496000000000  0.0761748100000000  0.7627328500000000   0.8476504000000000  0.9238251900000000  0.2627328500000000   0.0761748100000000  0.1523496000000000  0.2627328500000000   0.9238251900000000  0.0761748100000000  0.7627328500000000   0.4728965600000000  0.5271034400000000  0.2382014900000000   0.5271034400000000  0.0542068700000000  0.7382014900000000   0.9457931300000000  0.4728965600000000  0.7382014900000000   0.0542068700000000  0.5271034400000000  0.2382014900000000   0.4728965600000000  0.9457931300000000  0.2382014900000000   0.5271034400000000  0.4728965600000000  0.7382014900000000   0.1565102300000000  0.8434897700000000  0.9183881400000000   0.8434897700000000  0.6869795200000000  0.4183881400000000   0.3130204800000000  0.1565102300000000  0.4183881400000000   0.6869795200000000  0.8434897700000000  0.9183881400000000   0.1565102300000000  0.3130204800000000  0.9183881400000000   0.8434897700000000  0.1565102300000000  0.4183881400000000vasp-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     3 0.000 0.000 0.000