# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8318be06-65bd-4ec3-b2e7-01862e4acccc/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 Ca5Al6O14 / Cmc2_1 (36) / materials id 17694](https://mdr.nims.go.jp/datasets/1fcbf17d-2b38-435d-9cc8-1fa3fdb10132)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  20</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 Ca   1.0    11.2651926600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9674509600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2580171700000005 O Al Ca  56  24  20Direct   0.5000000000000000  0.6989595000000000  0.1099921900000000   0.5000000000000000  0.3010405000000000  0.6099921900000000   0.3740876100000000  0.3702415600000000  0.3703091900000000   0.6259123900000000  0.6297584400000000  0.8703091900000000   0.3740876100000000  0.6297584400000000  0.8703091900000000   0.6259123900000000  0.3702415600000000  0.3703091900000000   0.5000000000000000  0.9920281000000000  0.1331895500000000   0.5000000000000000  0.0079719000000000  0.6331895500000000   0.6600113100000000  0.6489113399999999  0.3389133400000000   0.3399886900000000  0.3510886600000000  0.8389133400000000   0.6600113100000000  0.3510886600000000  0.8389133400000000   0.3399886900000000  0.6489113399999999  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0.8562002200000001  0.8548196600000000  0.0091653000000000   0.1437997800000000  0.8548196600000000  0.0091653000000000   0.8562002200000001  0.1451803400000000  0.5091653000000000   0.5000000000000000  0.4744928200000000  0.7427036499999999   0.5000000000000000  0.5255071800000000  0.2427036500000000   0.6416719500000000  0.8174237000000000  0.1989966300000000   0.3583280500000000  0.1825763000000000  0.6989966300000000   0.6416719500000000  0.1825763000000000  0.6989966300000000   0.3583280500000000  0.8174237000000000  0.1989966300000000   0.8414382800000000  0.6049301899999999  0.2493675500000000   0.1585617200000000  0.3950698100000000  0.7493675500000000   0.8414382800000000  0.3950698100000000  0.7493675500000000   0.1585617200000000  0.6049301899999999  0.2493675500000000   0.0000000000000000  0.9744928200000000  0.7427036499999999   0.0000000000000000  0.0255071800000000  0.2427036500000000   0.1416719500000000  0.3174237000000000  0.1989966300000000   0.8583280500000000  0.6825763000000000  0.6989966300000000   0.1416719500000000  0.6825763000000000  0.6989966300000000   0.8583280500000000  0.3174237000000000  0.1989966300000000   0.3414382800000000  0.1049301900000000  0.2493675500000000   0.6585617200000000  0.8950698100000000  0.7493675500000000   0.3414382800000000  0.8950698100000000  0.7493675500000000   0.6585617200000000  0.1049301900000000  0.2493675500000000vasp-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