# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc21f1d5-861d-4827-9d0b-7b993b868388/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 Cs3Cu5O4 / P2_1/c (14) / materials id 16543](https://mdr.nims.go.jp/datasets/6990432b-779d-470a-a618-072cd307e08b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 O Cu Cs   1.0    10.2824308999999996    0.0000000000000000   -0.0031010700000000     0.0000000000000000    7.3202885899999997    0.0000000000000000    -4.1131308799999999    0.0000000000000000   13.9135982200000008 O Cu Cs  16  20  12Direct   0.6020724399999999  0.5724476400000000  0.3947733400000000   0.3979275600000000  0.0724476400000000  0.1052266600000000   0.3979275600000000  0.4275523600000000  0.6052266600000000   0.6020724399999999  0.9275523600000000  0.8947733400000000   0.9941341400000000  0.7026576600000001  0.6129516400000000   0.0058658600000000  0.2026576600000000  0.8870483600000000   0.0058658600000000  0.2973423400000000  0.3870483600000000   0.9941341400000000  0.7973423400000000  0.1129516400000000   0.8629466400000000  0.1602646900000000  0.6284186000000000   0.1370533600000000  0.6602646900000000  0.8715814000000000   0.1370533600000000  0.8397353100000000  0.3715814000000000   0.8629466400000000  0.3397353100000000  0.1284186000000000   0.4604165000000000  0.4679726500000000  0.8636074100000000   0.5395835000000000  0.9679726500000000  0.6363925900000000   0.5395835000000000  0.5320273500000000  0.1363925900000000   0.4604165000000000  0.0320273500000000  0.3636074100000000   0.9310760600000000  0.9274855000000000  0.6266587500000000   0.5707709599999999  0.9523615300000000  0.7662041800000000   0.4292290400000000  0.0476384700000000  0.2337958200000000   0.5707709599999999  0.5476384700000000  0.2662041800000000   0.9350239800000000  0.3190122800000000  0.2589816000000000   0.0649760200000000  0.8190122800000000  0.2410184000000000   0.0649760200000000  0.6809877200000001  0.7410184000000000   0.9350239800000000  0.1809877200000000  0.7589816000000000   0.4703142600000000  0.2011367400000000  0.6249360100000000   0.5296857400000000  0.7011367399999999  0.8750639900000000   0.5296857400000000  0.7988632600000000  0.3750639900000000   0.4703142600000000  0.2988632600000000  0.1249360100000000   0.7045659300000000  0.0644332800000000  0.6411330100000000   0.2954340700000000  0.5644332800000000  0.8588669900000000   0.2954340700000000  0.9355667200000000  0.3588669900000000   0.7045659300000000  0.4355667200000000  0.1411330100000000   0.0689239400000000  0.0725145000000000  0.3733412500000000   0.9310760600000000  0.5725145000000000  0.1266587500000000   0.4292290400000000  0.4523615300000000  0.7337958200000000   0.0689239400000000  0.4274855000000000  0.8733412500000000   0.6803264000000000  0.9154778900000000  0.1098361300000000   0.3196736000000000  0.4154778900000000  0.3901638700000000   0.3196736000000000  0.0845221100000000  0.8901638700000000   0.6803264000000000  0.5845221100000000  0.6098361299999999   0.7260157100000000  0.2988655500000000  0.9153155600000000   0.2739842900000000  0.7988655500000000  0.5846844400000000   0.2739842900000000  0.7011344500000001  0.0846844400000000   0.7260157100000000  0.2011344500000000  0.4153155600000000   0.8938282300000000  0.8276799800000000  0.9050301600000000   0.1061717700000000  0.3276799800000000  0.5949698400000001   0.1061717700000000  0.1723200200000000  0.0949698400000000   0.8938282300000000  0.6723200200000000  0.4050301600000000vasp-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     1 0.000 0.000 0.000