# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8294cba-51c2-4a74-afcf-fb8d91964b3f/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 Na7(Cu6S5)2 / P2/m (10) / materials id 28807](https://mdr.nims.go.jp/datasets/558f0864-140a-424b-b001-5b2f48b1e8f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 S Cu   1.0    15.9460268799999998    0.0000000000000000    0.0317808900000000     0.0000000000000000    3.7206032000000002    0.0000000000000000    -0.0725832400000000    0.0000000000000000   15.9788893999999999 Na S Cu  14  20  24Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6850656100000000  0.0000000000000000  0.8938850100000000   0.3149343900000000  0.0000000000000000  0.1061149900000000   0.8813488400000000  0.0000000000000000  0.2899474600000000   0.1186511600000000  0.0000000000000000  0.7100525400000000   0.7201585800000000  0.5000000000000000  0.4055824800000000   0.2798414200000000  0.5000000000000000  0.5944175199999999   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8023982000000001  0.0000000000000000  0.0833758300000000   0.1976018000000000  0.0000000000000000  0.9166241700000000   0.6049296300000000  0.0000000000000000  0.6958250500000001   0.3950703700000000  0.0000000000000000  0.3041749500000000   0.7979694900000001  0.5000000000000000  0.6044486000000000   0.2020305100000000  0.5000000000000000  0.3955514000000000   0.4229929700000000  0.0000000000000000  0.6457733999999999   0.5770070300000000  0.0000000000000000  0.3542266000000000   0.6300242800000000  0.5000000000000000  0.5615853000000000   0.3699757200000000  0.5000000000000000  0.4384147000000000   0.5554069800000000  0.5000000000000000  0.8246596900000001   0.4445930200000000  0.5000000000000000  0.1753403100000000   0.2441953700000000  0.5000000000000000  0.7684620300000000   0.7558046300000000  0.5000000000000000  0.2315379700000000   0.3730432700000000  0.0000000000000000  0.9426249100000000   0.6269567300000001  0.0000000000000000  0.0573750900000000   0.0236015000000000  0.5000000000000000  0.3439921700000000   0.9763984999999999  0.5000000000000000  0.6560078300000001   0.8474326700000000  0.0000000000000000  0.4702878200000000   0.1525673300000000  0.0000000000000000  0.5297121800000000   0.9698277500000000  0.0000000000000000  0.1359672200000000   0.0301722500000000  0.0000000000000000  0.8640327800000001   0.2277273200000000  0.0000000000000000  0.2649793900000000   0.7722726799999999  0.0000000000000000  0.7350206100000001   0.8253686800000000  0.5000000000000000  0.9442412400000000   0.1746313200000000  0.5000000000000000  0.0557587600000000   0.4905671800000000  0.5000000000000000  0.5804462300000000   0.5094328200000000  0.5000000000000000  0.4195537700000000   0.4129795300000000  0.0000000000000000  0.5017145500000000   0.5870204700000000  0.0000000000000000  0.4982854500000000   0.4461024100000000  0.5000000000000000  0.7329714400000000   0.5538975900000001  0.5000000000000000  0.2670285600000000   0.3257852900000000  0.0000000000000000  0.7534333800000000   0.6742147100000000  0.0000000000000000  0.2465666200000000   0.3508507500000000  0.5000000000000000  0.8655434900000000   0.6491492500000000  0.5000000000000000  0.1344565100000000   0.4748451600000000  0.0000000000000000  0.8460318900000000   0.5251548400000000  0.0000000000000000  0.1539681100000000   0.9278711300000000  0.5000000000000000  0.4496305100000000   0.0721288700000000  0.5000000000000000  0.5503694900000000   0.0460688200000000  0.0000000000000000  0.4343663700000000   0.9539311800000000  0.0000000000000000  0.5656336300000000   0.0170649400000000  0.5000000000000000  0.1955976400000000   0.9829350600000000  0.5000000000000000  0.8044023600000000   0.0878909700000000  0.0000000000000000  0.2788068100000000   0.9121090300000000  0.0000000000000000  0.7211931899999999   0.1864789200000000  0.5000000000000000  0.1971591800000000   0.8135210800000000  0.5000000000000000  0.8028408200000000   0.1111843900000000  0.0000000000000000  0.1110209500000000   0.8888156100000000  0.0000000000000000  0.8889790500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1     5     1 0.000 0.000 0.000