# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a2ce772-8a64-4418-ba91-e37a69d5e2e4/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 Na2Sn2Se5 / Pbca (61) / materials id 16167](https://mdr.nims.go.jp/datasets/44b2d501-3b28-4267-b7a5-c65a886d2152)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Se Sn   1.0    11.6195215199999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.7329749000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4141207799999993 Na Se Sn  16  40  16Direct   0.7449451300000001  0.2935373600000000  0.7546357200000000   0.2449451300000000  0.2064626400000000  0.2453642800000000   0.7550548699999999  0.7064626400000000  0.2546357200000000   0.2550548700000000  0.7935373600000000  0.7453642800000000   0.2550548700000000  0.7064626400000000  0.2453642800000000   0.7550548699999999  0.7935373600000000  0.7546357200000000   0.2449451300000000  0.2935373600000000  0.7453642800000000   0.7449451300000001  0.2064626400000000  0.2546357200000000   0.0013114100000000  0.2345231000000000  0.5053757200000000   0.5013114100000000  0.2654769000000000  0.4946242800000000   0.4986885900000000  0.7654769000000000  0.0053757200000000   0.9986885900000000  0.7345231000000000  0.9946242800000000   0.9986885900000000  0.7654769000000000  0.4946242800000000   0.4986885900000000  0.7345231000000000  0.5053757200000000   0.5013114100000000  0.2345231000000000  0.9946242800000000   0.0013114100000000  0.2654769000000000  0.0053757200000000   0.0721469000000000  0.4300830800000000  0.6148434300000001   0.9962559600000001  0.2751642100000000  0.2568667900000000   0.4962559600000000  0.2248357900000000  0.7431332100000000   0.5037440399999999  0.7248357900000000  0.7568667900000000   0.0037440400000000  0.7751642100000000  0.2431332100000000   0.0037440400000000  0.7248357900000000  0.7431332100000000   0.5037440399999999  0.7751642100000000  0.2568667900000000   0.4962559600000000  0.2751642100000000  0.2431332100000000   0.9962559600000001  0.2248357900000000  0.7568667900000000   0.7554637100000000  0.2090510200000000  0.0016260200000000   0.2554637100000000  0.2909489800000000  0.9983739800000000   0.7445362900000000  0.7909489800000000  0.5016260200000000   0.2445362900000000  0.7090510200000000  0.4983739800000000   0.2445362900000000  0.7909489800000000  0.9983739800000000   0.7445362900000000  0.7090510200000000  0.0016260200000000   0.2554637100000000  0.2090510200000000  0.4983739800000000   0.7616578800000000  0.0677986000000000  0.6436617700000000   0.2616578800000000  0.4322014000000000  0.3563382300000000   0.7383421200000000  0.9322014000000000  0.1436617700000000   0.2383421200000000  0.5677985999999999  0.8563382300000000   0.2383421200000000  0.9322014000000000  0.3563382300000000   0.7383421200000000  0.5677985999999999  0.6436617700000000   0.2616578800000000  0.0677986000000000  0.8563382300000000   0.7616578800000000  0.4322014000000000  0.1436617700000000   0.9109887200000000  0.4442325800000000  0.8812633300000000   0.4109887200000000  0.0557674200000000  0.1187366700000000   0.5890112800000000  0.5557674200000000  0.3812633300000000   0.0890112800000000  0.9442325800000000  0.6187366700000000   0.5721469000000000  0.0699169200000000  0.3851565700000000   0.5890112800000000  0.9442325800000000  0.8812633300000000   0.4109887200000000  0.4442325800000000  0.6187366700000000   0.9109887200000000  0.0557674200000000  0.3812633300000000   0.5721469000000000  0.4300830800000000  0.8851565700000000   0.0721469000000000  0.0699169200000000  0.1148434300000000   0.9278531000000000  0.5699169200000000  0.3851565700000000   0.4278531000000000  0.9300830800000000  0.6148434300000001   0.4278531000000000  0.5699169200000000  0.1148434300000000   0.9278531000000000  0.9300830800000000  0.8851565700000000   0.7554637100000000  0.2909489800000000  0.5016260200000000   0.0890112800000000  0.5557674200000000  0.1187366700000000   0.5538330700000000  0.0533765900000000  0.7166817300000000   0.7624403200000001  0.4692726800000000  0.4694766100000000   0.2624403200000000  0.0307273200000000  0.5305233899999999   0.7375596799999999  0.5307273200000000  0.9694766100000000   0.2375596800000000  0.9692726800000000  0.0305233900000000   0.2375596800000000  0.5307273200000000  0.5305233899999999   0.7375596799999999  0.9692726800000000  0.4694766100000000   0.2624403200000000  0.4692726800000000  0.0305233900000000   0.7624403200000001  0.0307273200000000  0.9694766100000000   0.5538330700000000  0.4466234100000000  0.2166817300000000   0.0538330700000000  0.0533765900000000  0.7833182700000000   0.9461669300000000  0.5533765900000001  0.7166817300000000   0.4461669300000000  0.9466234100000001  0.2833182700000000   0.4461669300000000  0.5533765900000001  0.7833182700000000   0.9461669300000000  0.9466234100000001  0.2166817300000000   0.0538330700000000  0.4466234100000000  0.2833182700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     2 0.000 0.000 0.000