# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ed4356c-4d4b-48bd-8aa8-d0249bdaaab2/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 La2C2N4O / C2/c (15) / materials id 560490](https://mdr.nims.go.jp/datasets/31c839cf-b761-448e-8135-4c13b5b1b055)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</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 C N O   1.0    13.3737645399999998    0.0000000000000000    0.0483981500000000     0.0000000000000000    6.1919467600000004    0.0000000000000000    -1.5182659599999999    0.0000000000000000    5.8588114200000003 La C N O   8   8  16   4Direct   0.8994468400000000  0.7847758400000000  0.4251780100000000   0.6005531600000000  0.2847758400000000  0.0748219900000000   0.6005531600000000  0.7152241600000000  0.5748219900000000   0.8994468400000000  0.2152241600000000  0.9251780100000000   0.3994468400000000  0.2847758400000000  0.4251780100000000   0.1005531600000000  0.7847758400000000  0.0748219900000000   0.1005531600000000  0.2152241600000000  0.5748219900000000   0.3994468400000000  0.7152241600000000  0.9251780100000000   0.8472665699999999  0.2720681100000000  0.3879266200000000   0.8472665699999999  0.7279318900000000  0.8879266200000000   0.6527334300000001  0.7720681100000000  0.1120733800000000   0.6527334300000001  0.2279318900000000  0.6120733800000000   0.3472665700000000  0.7720681100000000  0.3879266200000000   0.3472665700000000  0.2279318900000000  0.8879266200000000   0.1527334300000000  0.2720681100000000  0.1120733800000000   0.1527334300000000  0.7279318900000000  0.6120733800000000   0.9086117400000000  0.6182053800000000  0.0312603000000000   0.5913882600000000  0.8817946200000000  0.9687397000000000   0.7093348600000000  0.3444891700000000  0.7553558900000000   0.9086117400000000  0.3817946200000000  0.5312603000000000   0.7906651400000000  0.1555108300000000  0.2446441100000000   0.7906651400000000  0.8444891700000000  0.7446441100000001   0.5913882600000000  0.1182053800000000  0.4687397000000000   0.7093348600000000  0.6555108300000000  0.2553558900000000   0.4086117400000000  0.1182053800000000  0.0312603000000000   0.0913882600000000  0.3817946200000000  0.9687397000000000   0.2093348600000000  0.8444891700000000  0.7553558900000000   0.4086117400000000  0.8817946200000000  0.5312603000000000   0.2906651400000000  0.6555108300000000  0.2446441100000000   0.2906651400000000  0.3444891700000000  0.7446441100000001   0.0913882600000000  0.6182053800000000  0.4687397000000000   0.2093348600000000  0.1555108300000000  0.2553558900000000   0.0000000000000000  0.9732218200000000  0.7500000000000000   0.5000000000000000  0.5267781800000000  0.2500000000000000   0.5000000000000000  0.4732218200000000  0.7500000000000000   0.0000000000000000  0.0267781800000000  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     3     3 0.000 0.000 0.000