# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc1c3559-7354-42bb-91e7-54a909acaf6b/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 Na3Cu5O4 / P2_1/c (14) / materials id 759535](https://mdr.nims.go.jp/datasets/36caa31b-c999-4e91-a9d6-c2f1a664b6ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  40</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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 O   1.0     8.5644031100000007    0.0000000000000000    0.0034788400000000     0.0000000000000000    6.7100038299999998    0.0000000000000000    -3.8838182799999998    0.0000000000000000   12.2682159700000000 Na Cu O  12  20  16Direct   0.9070258300000000  0.3517739200000000  0.4126698400000000   0.6562327100000001  0.0727102100000000  0.0999850100000000   0.7378527800000000  0.7341073499999999  0.4232431100000000   0.9070258300000000  0.1482260800000000  0.9126698400000000   0.6562327100000001  0.4272897900000000  0.5999850099999999   0.7378527800000000  0.7658926500000001  0.9232431100000000   0.2621472200000000  0.2341073500000000  0.0767568900000000   0.3437672900000000  0.5727102100000000  0.4000149900000000   0.0929741700000000  0.8517739200000000  0.0873301600000000   0.2621472200000000  0.2658926500000000  0.5767568900000000   0.3437672900000000  0.9272897900000000  0.9000149900000000   0.0929741700000000  0.6482260799999999  0.5873301600000000   0.9487981599999999  0.4307458600000000  0.0951543900000000   0.9315641700000000  0.6775245300000000  0.2538266800000000   0.9487981599999999  0.0692541400000000  0.5951543900000000   0.6857737400000000  0.5311998200000000  0.1112398200000000   0.9315641700000000  0.8224754700000000  0.7538266800000000   0.5620046400000001  0.4146175100000000  0.2648235300000000   0.6857737400000000  0.9688001800000000  0.6112398200000000   0.4127073500000000  0.6521439600000001  0.0944001400000000   0.5872926500000000  0.1521439600000000  0.4055998600000000   0.4379953600000000  0.9146175100000000  0.2351764700000000   0.5620046400000001  0.0853824900000000  0.7648235300000000   0.4127073500000000  0.8478560400000000  0.5944001400000001   0.5872926500000000  0.3478560400000000  0.9055998600000000   0.3142262600000000  0.0311998200000000  0.3887601800000000   0.4379953600000000  0.5853824900000000  0.7351764700000001   0.0684358300000000  0.1775245300000000  0.2461733200000000   0.3142262600000000  0.4688001800000000  0.8887601800000000   0.0512018400000000  0.9307458600000000  0.4048456100000000   0.0684358300000000  0.3224754700000000  0.7461733200000000   0.0512018400000000  0.5692541400000000  0.9048456100000000   0.0111019700000000  0.1725840900000000  0.0991999200000000   0.8647472899999999  0.6832818600000000  0.1039718400000000   0.0111019700000000  0.3274159100000000  0.5991999200000000   0.8647472899999999  0.8167181400000000  0.6039718400000000   0.5003624800000002  0.3947309200000000  0.1162624000000000   0.6279924800000001  0.4201573600000000  0.4133992200000000   0.3720075200000000  0.9201573600000000  0.0866007800000000   0.4996375200000000  0.8947309200000000  0.3837376000000000   0.5003624800000002  0.1052690800000000  0.6162624000000000   0.6279924800000001  0.0798426400000000  0.9133992200000000   0.3720075200000000  0.5798426400000001  0.5866007799999999   0.4996375200000000  0.6052690800000000  0.8837376000000000   0.1352527100000000  0.1832818600000000  0.3960281600000000   0.9888980300000000  0.6725840900000000  0.4008000800000000   0.1352527100000000  0.3167181400000000  0.8960281600000000   0.9888980300000000  0.8274159100000000  0.9008000800000000vasp-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     2 0.000 0.000 0.000