# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f61d3f1e-7e2e-4d59-9271-a85e42443255/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 Na3CuO2 / P4_12_12 (92) / materials id 779502](https://mdr.nims.go.jp/datasets/b3bc00ff-bc7a-4ffa-9a95-b78587ad3643)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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 Na Cu O   1.0     7.7553334400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7553334400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4748517799999998 Na Cu O  24   8  16Direct   0.0158480500000000  0.9841519500000000  0.7500000000000000   0.0261708600000000  0.5548896300000000  0.7487464500000001   0.0481920300000000  0.0481920300000000  0.5000000000000000   0.0548896300000000  0.4738291400000000  0.4987464500000000   0.1486470800000000  0.2641482900000000  0.8925922200000000   0.2358517100000000  0.6486470799999999  0.1425922200000000   0.2641482900000000  0.1486470800000000  0.1074077800000000   0.3513529200000000  0.7641482900000001  0.3574077800000000   0.4451103700000000  0.9738291400000000  0.7512535499999999   0.4518079700000000  0.5481920300000001  0.7500000000000000   0.4738291400000000  0.0548896300000000  0.5012535499999999   0.4841519500000000  0.4841519500000000  0.5000000000000000   0.5158480500000000  0.5158480500000000  0.0000000000000000   0.5261708600000000  0.9451103700000000  0.0012535500000000   0.5481920300000001  0.4518079700000000  0.2500000000000000   0.5548896300000000  0.0261708600000000  0.2512535500000000   0.6486470799999999  0.2358517100000000  0.8574077800000000   0.7358517099999999  0.8513529200000001  0.6074077800000000   0.7641482900000001  0.3513529200000000  0.6425922200000000   0.8513529200000001  0.7358517099999999  0.3925922200000000   0.9451103700000000  0.5261708600000000  0.9987464500000000   0.9518079699999999  0.9518079699999999  0.0000000000000000   0.9738291400000000  0.4451103700000000  0.2487464500000000   0.9841519500000000  0.0158480500000000  0.2500000000000000   0.2358942600000000  0.7633547199999999  0.5936361299999999   0.2366452800000000  0.7641057400000000  0.9063638700000000   0.2633547200000000  0.2641057400000000  0.3436361300000000   0.2641057400000000  0.2633547200000000  0.6563638700000001   0.7358942600000000  0.7366452800000001  0.1563638700000000   0.7366452800000001  0.7358942600000000  0.8436361300000000   0.7633547199999999  0.2358942600000000  0.4063638700000000   0.7641057400000000  0.2366452800000000  0.0936361300000000   0.0055660300000000  0.7606251700000000  0.5891972900000000   0.0343464000000000  0.2655271000000000  0.6628555199999999   0.2344729000000000  0.5343464000000000  0.9128555200000000   0.2393748300000000  0.9944339700000000  0.9108027100000000   0.2606251700000000  0.4944339700000000  0.3391972900000000   0.2655271000000000  0.0343464000000000  0.3371444800000000   0.4656536000000000  0.7655271000000000  0.5871444800000001   0.4944339700000000  0.2606251700000000  0.6608027100000000   0.5055660300000000  0.7393748300000000  0.1608027100000000   0.5343464000000000  0.2344729000000000  0.0871444800000000   0.7344729000000000  0.9656536000000000  0.8371444800000000   0.7393748300000000  0.5055660300000000  0.8391972900000000   0.7606251700000000  0.0055660300000000  0.4108027100000000   0.7655271000000000  0.4656536000000000  0.4128555200000000   0.9656536000000000  0.7344729000000000  0.1628555200000000   0.9944339700000000  0.2393748300000000  0.0891972900000000vasp-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     3     3     2 0.000 0.000 0.000