# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e68401e-dff1-487a-af08-eba0cdb5eca2/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 Na5Cu(HO2)2 / Pnma (62) / materials id 757878](https://mdr.nims.go.jp/datasets/679b92b9-373d-4d7f-b542-9d05384b43ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</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 H O   1.0     5.9893429500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7791957800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8875798100000001 Na Cu H O  20   4   8  16Direct   0.5595937799999999  0.2500000000000000  0.0423552400000000   0.5735556500000000  0.7500000000000000  0.2033080200000000   0.5834071000000001  0.7500000000000000  0.7279932400000000   0.7477913600000000  0.0047417100000000  0.3601331800000000   0.7477913600000000  0.4952582900000000  0.3601331800000000   0.7522086400000000  0.5047417100000000  0.8601331800000001   0.7522086400000000  0.9952582900000000  0.8601331800000001   0.9165929000000000  0.2500000000000000  0.2279932400000000   0.9264443500000000  0.2500000000000000  0.7033080199999999   0.9404062200000000  0.7500000000000000  0.5423552400000000   0.0595937800000000  0.2500000000000000  0.4576447600000000   0.0735556500000000  0.7500000000000000  0.2966919800000000   0.0834071000000000  0.7500000000000000  0.7720067600000000   0.2477913600000000  0.0047417100000000  0.1398668200000000   0.2477913600000000  0.4952582900000000  0.1398668200000000   0.2522086400000000  0.5047417100000000  0.6398668199999999   0.2522086400000000  0.9952582900000000  0.6398668199999999   0.4165929000000000  0.2500000000000000  0.2720067600000000   0.4264443500000000  0.2500000000000000  0.7966919800000000   0.4404062200000000  0.7500000000000000  0.9576447600000000   0.5067976900000000  0.2500000000000000  0.5244088600000000   0.9932023100000000  0.7500000000000000  0.0244088600000000   0.0067976900000000  0.2500000000000000  0.9755911400000000   0.4932023100000000  0.7500000000000000  0.4755911400000000   0.7482244400000000  0.0012079700000000  0.1193502100000000   0.7482244400000000  0.4987920300000000  0.1193502100000000   0.7517755600000000  0.5012079699999998  0.6193502100000000   0.7517755600000000  0.9987920300000001  0.6193502100000000   0.2482244400000000  0.0012079700000000  0.3806497900000000   0.2482244400000000  0.4987920300000000  0.3806497900000000   0.2517755600000000  0.5012079699999998  0.8806497900000000   0.2517755600000000  0.9987920300000001  0.8806497900000000   0.6383855199999999  0.0450292900000000  0.1713629200000000   0.6383855199999999  0.4549707100000000  0.1713629200000000   0.6986377200000000  0.2500000000000000  0.4104063300000000   0.7255077500000000  0.7500000000000000  0.3787410200000000   0.7744922500000000  0.2500000000000000  0.8787410200000000   0.8013622800000000  0.7500000000000000  0.9104063300000000   0.8616144800000000  0.5450292900000000  0.6713629200000000   0.8616144800000000  0.9549707100000000  0.6713629200000000   0.1383855200000000  0.4549707100000000  0.3286370800000000   0.1383855200000000  0.0450292900000000  0.3286370800000000   0.1986377200000000  0.2500000000000000  0.0895936700000000   0.2255077500000000  0.7500000000000000  0.1212589800000000   0.2744922500000000  0.2500000000000000  0.6212589800000000   0.3013622800000000  0.7500000000000000  0.5895936700000000   0.3616144800000000  0.5450292900000000  0.8286370800000000   0.3616144800000000  0.9549707100000000  0.8286370800000000vasp-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     2     2 0.000 0.000 0.000