[RMCProfile-users] Atomeye configuration from .rmc6f
Henrik Mauroy
hmauroy at gmail.com
Mon Mar 17 10:55:37 GMT 2014
Hi Martin.
Thanks a lot! However, it looks like the program is not giving the right
output, see attached atomeye.cfg file 'rmcsf6_190keye_MartinVersion.cfg'.
I thought I had looked through the manual thoroughly enough, but I
stumbled over a special case .bat file in the exe-directory
('get_atomeye_sf6.bat') which converts the example rmc6f-file into the
old .cfg-format before running rmc_to_atomeye.exe. Output from the same
rmc6f-file is attached as well, 'rmcsf6_190keye_mattVersion.cfg'.
Thanks again for the help!
Henrik
On 16.03.2014 09:40, Martin Dove wrote:
> Hi
>
> My data2config program (latest version, attached) will convert from
> .rmc6f to the atomeye format. Perhaps Matt can compile for Windows for
> you. The command would be
>
> data2config -one -atomeye whatever.rmc6f
>
> Best wishes
>
> Martin
>
>
>
>
>
> On 14 Mar 2014, at 18:11, Henrik Mauroy <hmauroy at gmail.com
> <mailto:hmauroy at gmail.com>> wrote:
>
>> Dear users.
>>
>> I'm new to RMCProfile and would like to start using the new
>> configuration file format, .rmc6f , from the beginning (as Matt et
>> al. tells me in the manual...).
>> However, I'm quite fond of the atomeye.exe program, and have been
>> using it earlier to display my RMCPOW-data, but I'm unable to create
>> the atomeye.cfg file from the new .rmc6f format using rmc_to_atomeye.exe.
>>
>> How can I do this?
>>
>> Cheers,
>> Henrik
>> _______________________________________________
>> rmcprofile-users mailing list
>> rmcprofile-users at rmcprofile.org <mailto:rmcprofile-users at rmcprofile.org>
>> http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users
>> --
>> Scanned by iCritical.
>
>
>
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Number of particles = 378
A = 1.0 Angstrom
H0(1,1) = 17.663010000000000
H0(2,1) = 0.0000000000000000
H0(3,1) = 0.0000000000000000
H0(1,2) = 0.0000000000000000
H0(2,2) = 17.663010000000000
H0(3,2) = 0.0000000000000000
H0(1,3) = 0.0000000000000000
H0(2,3) = 0.0000000000000000
H0(3,3) = 17.663010000000000
.NO_VELOCITY.
entry_count = 3
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0.46993299999999999 0.49136200000000002 5.83040000000000017E-002
18.998403199999998
F
0.40279799999999999 0.37677100000000002 0.30075000000000002
18.998403199999998
F
0.58316199999999996 0.52442699999999998 0.48151400000000000
18.998403199999998
F
0.59344600000000003 0.35024800000000000 0.33278000000000002
18.998403199999998
F
0.41636400000000001 0.55601500000000004 0.47038700000000000
18.998403199999998
F
0.29077199999999997 0.43000800000000000 0.32288000000000000
18.998403199999998
F
0.51236099999999996 0.62859900000000002 0.46774600000000000
18.998403199999998
F
0.33890300000000001 0.58453400000000000 0.33859200000000000
18.998403199999998
F
0.48642900000000000 0.46179999999999999 0.49712800000000001
18.998403199999998
F
0.32757399999999998 0.33621000000000001 0.39818700000000001
18.998403199999998
F
0.49458900000000000 0.55518199999999995 0.56466400000000005
18.998403199999998
F
0.31920399999999999 0.29921999999999999 0.57572999999999996
18.998403199999998
F
0.50227800000000000 0.53096200000000005 0.38561499999999999
18.998403199999998
F
0.40426400000000001 0.33439900000000000 0.66708999999999996
18.998403199999998
F
0.57920499999999997 0.49468899999999999 0.82694699999999999
18.998403199999998
F
0.62104400000000004 0.36149500000000001 0.65096299999999996
18.998403199999998
F
0.42179200000000000 0.51141800000000004 0.88679699999999995
18.998403199999998
F
0.30585899999999999 0.40594400000000003 0.65519099999999997
18.998403199999998
F
0.48336299999999999 0.56353100000000000 0.79546200000000000
18.998403199999998
F
0.33898800000000001 0.58518499999999996 0.66489799999999999
18.998403199999998
F
0.51647200000000004 0.43965900000000002 0.91418600000000005
18.998403199999998
F
0.31040499999999999 0.33020100000000002 0.74824599999999997
18.998403199999998
F
0.53238700000000005 0.56638400000000000 0.91944700000000001
18.998403199999998
F
0.35346499999999997 0.31966400000000000 0.91600000000000004
18.998403199999998
F
0.47740199999999999 0.43401099999999998 0.79802399999999996
18.998403199999998
F
0.41740500000000003 0.67806200000000005 0.99624500000000005
18.998403199999998
F
0.58147599999999999 0.81576199999999999 0.17726800000000001
18.998403199999998
F
0.57874899999999996 0.65630500000000003 4.36010000000000009E-002
18.998403199999998
F
0.41211100000000001 0.80328599999999994 0.17607400000000001
18.998403199999998
F
0.30462499999999998 0.73726400000000003 2.32599999999999994E-002
18.998403199999998
F
0.49435699999999999 0.89601799999999998 0.17005400000000001
18.998403199999998
F
0.31996200000000002 0.92006100000000002 0.96917600000000004
18.998403199999998
F
0.49949800000000000 0.71775199999999995 0.16904000000000000
18.998403199999998
F
0.34408100000000003 0.65640699999999996 0.10945500000000000
18.998403199999998
F
0.49160900000000002 0.80494200000000005 0.25876100000000002
18.998403199999998
F
0.35908800000000002 0.65009200000000000 0.23608299999999999
18.998403199999998
F
0.49808999999999998 0.80707700000000004 8.51330000000000003E-002
18.998403199999998
F
0.41159400000000002 0.68384199999999995 0.34811799999999998
18.998403199999998
F
0.55909699999999996 0.81446200000000002 0.49008800000000002
18.998403199999998
F
0.60399499999999995 0.67739799999999994 0.29587599999999997
18.998403199999998
F
0.39960400000000001 0.88843000000000005 0.50580400000000003
18.998403199999998
F
0.31076500000000001 0.75182499999999997 0.30966900000000003
18.998403199999998
F
0.51190899999999995 0.92996599999999996 0.47746000000000000
18.998403199999998
F
0.33176600000000001 0.90443300000000004 0.33476899999999998
18.998403199999998
F
0.44834499999999999 0.76932800000000001 0.52277799999999996
18.998403199999998
F
0.29937900000000001 0.67475600000000002 0.40625200000000000
18.998403199999998
F
0.49640800000000002 0.86548499999999995 0.58168900000000001
18.998403199999998
F
0.34684799999999999 0.66416699999999995 0.56823900000000005
18.998403199999998
F
0.46441900000000003 0.83342300000000002 0.41972599999999999
18.998403199999998
F
0.43153100000000000 0.67243399999999998 0.66098900000000005
18.998403199999998
F
0.58243100000000003 0.83849799999999997 0.85334500000000002
18.998403199999998
F
0.59558000000000000 0.70423199999999997 0.61600200000000005
18.998403199999998
F
0.41244900000000001 0.83477299999999999 0.81726100000000002
18.998403199999998
F
0.34202500000000002 0.76126499999999997 0.65097099999999997
18.998403199999998
F
0.48688799999999999 0.93019600000000002 0.81923599999999996
18.998403199999998
F
0.29901899999999998 0.90554299999999999 0.64528300000000005
18.998403199999998
F
0.48843500000000001 0.75083100000000003 0.84918099999999996
18.998403199999998
F
0.34002900000000003 0.67496000000000000 0.74384099999999997
18.998403199999998
F
0.47421799999999997 0.85225600000000001 0.91982699999999995
18.998403199999998
F
0.31908799999999998 0.64872799999999997 0.93216800000000000
18.998403199999998
F
0.52148499999999998 0.82380399999999998 0.74611899999999998
18.998403199999998
F
0.75226800000000005 0.97733999999999999 7.82000000000000056E-003
18.998403199999998
F
0.88045399999999996 0.16394600000000001 0.17962000000000000
18.998403199999998
F
0.91342599999999996 0.98446599999999995 0.97973900000000003
18.998403199999998
F
0.71049300000000004 0.20027900000000001 0.18833400000000000
18.998403199999998
F
0.68205199999999999 8.43249999999999972E-002 2.36900000000000001E-003
18.998403199999998
F
0.81068200000000001 0.26594400000000001 0.18093100000000001
18.998403199999998
F
0.67141600000000001 0.26427600000000001 3.58030000000000015E-002
18.998403199999998
F
0.77213500000000002 8.39489999999999958E-002 0.18101400000000001
18.998403199999998
F
0.67339599999999999 6.48899999999999998E-003 9.63640000000000052E-002
18.998403199999998
F
0.79967699999999997 0.17117800000000000 0.27377699999999999
18.998403199999998
F
0.63479300000000005 1.14079999999999997E-002 0.26041999999999998
18.998403199999998
F
0.79279699999999997 0.18324199999999999 8.90999999999999986E-002
18.998403199999998
F
0.74680100000000005 1.62680000000000012E-002 0.32511000000000001
18.998403199999998
F
0.92225100000000004 0.13087199999999999 0.46311900000000000
18.998403199999998
F
0.92224600000000001 0.97987400000000002 0.35645700000000002
18.998403199999998
F
0.75288500000000003 0.18253300000000000 0.50168900000000005
18.998403199999998
F
0.66248899999999999 0.10217800000000000 0.34782400000000002
18.998403199999998
F
0.86428600000000000 0.24608600000000000 0.49838199999999999
18.998403199999998
F
0.66856000000000004 0.25646500000000000 0.36218600000000001
18.998403199999998
F
0.81479000000000001 8.28789999999999943E-002 0.47541899999999998
18.998403199999998
F
0.68386400000000003 1.24960000000000002E-002 0.42766700000000002
18.998403199999998
F
0.85218300000000002 0.14818700000000001 0.57033400000000001
18.998403199999998
F
0.69912399999999997 3.06519999999999987E-002 0.57727200000000001
18.998403199999998
F
0.81806699999999999 0.18219800000000000 0.39739400000000002
18.998403199999998
F
0.76717900000000006 0.96413300000000002 0.66170799999999996
18.998403199999998
F
0.93614799999999998 0.21316499999999999 0.82689299999999999
18.998403199999998
F
0.91940400000000000 1.67899999999999994E-003 0.66609300000000005
18.998403199999998
F
0.76114499999999996 0.17308100000000001 0.79284699999999997
18.998403199999998
F
0.69977400000000001 5.78390000000000015E-002 0.70232499999999998
18.998403199999998
F
0.82968500000000001 0.27748200000000001 0.82376000000000005
18.998403199999998
F
0.67762299999999998 0.24992000000000000 0.63354900000000003
18.998403199999998
F
0.87187400000000004 0.11352000000000000 0.79154700000000000
18.998403199999998
F
0.66170200000000001 0.93566700000000003 0.73338599999999998
18.998403199999998
F
0.83079199999999997 0.17367299999999999 0.88977799999999996
18.998403199999998
F
0.66699200000000003 1.50399999999999991E-003 0.91938399999999998
18.998403199999998
F
0.86053000000000002 0.20051700000000000 0.71896400000000005
18.998403199999998
F
0.74814099999999994 0.35444999999999999 1.65009999999999983E-002
18.998403199999998
F
0.90319400000000005 0.48657200000000000 0.21610599999999999
18.998403199999998
F
0.93110899999999996 0.30388599999999999 0.98230899999999999
18.998403199999998
F
0.74078100000000002 0.51980700000000002 0.17294899999999999
18.998403199999998
F
0.65396600000000005 0.42833700000000002 0.98532699999999995
18.998403199999998
F
0.83980200000000005 0.58820200000000000 0.20613200000000001
18.998403199999998
F
0.68069199999999996 0.59182299999999999 4.36510000000000023E-002
18.998403199999998
F
0.81220899999999996 0.41304800000000003 0.17234500000000000
18.998403199999998
F
0.66027199999999997 0.36331799999999997 0.10034100000000000
18.998403199999998
F
0.80218900000000004 0.49799300000000002 0.27604099999999998
18.998403199999998
F
0.67433100000000001 0.30516399999999999 0.24904799999999999
18.998403199999998
F
0.84774899999999997 0.50911600000000001 0.10325500000000000
18.998403199999998
F
0.76574100000000000 0.33465200000000001 0.32770899999999997
18.998403199999998
F
0.89115100000000003 0.54108299999999998 0.48322999999999999
18.998403199999998
F
0.91576700000000000 0.35145399999999999 0.29366300000000001
18.998403199999998
F
0.72131900000000004 0.47982200000000003 0.49395499999999998
18.998403199999998
F
0.67270799999999997 0.42516999999999999 0.30215799999999998
18.998403199999998
F
0.77690499999999996 0.58133299999999999 0.45752799999999999
18.998403199999998
F
0.67240400000000000 0.57823800000000003 0.31966000000000000
18.998403199999998
F
0.84390699999999996 0.43456499999999998 0.52353799999999995
18.998403199999998
F
0.68464800000000003 0.36222900000000002 0.41782999999999998
18.998403199999998
F
0.80099600000000004 0.53658899999999998 0.56982600000000005
18.998403199999998
F
0.70746399999999998 0.33548099999999997 0.55876499999999996
18.998403199999998
F
0.81646900000000000 0.47350100000000001 0.41202499999999997
18.998403199999998
F
0.78920100000000004 0.30469299999999999 0.64860799999999996
18.998403199999998
F
0.91664900000000005 0.54229799999999995 0.82082800000000000
18.998403199999998
F
0.93648699999999996 0.29220200000000002 0.64464900000000003
18.998403199999998
F
0.74570599999999998 0.47071400000000002 0.82935199999999998
18.998403199999998
F
0.73529900000000004 0.41229199999999999 0.64825699999999997
18.998403199999998
F
0.79506299999999996 0.58253500000000003 0.85259600000000002
18.998403199999998
F
0.65214200000000000 0.59489599999999998 0.65383899999999995
18.998403199999998
F
0.85981600000000002 0.42714700000000000 0.80483400000000005
18.998403199999998
F
0.70520600000000000 0.32821800000000001 0.73615399999999998
18.998403199999998
F
0.84294199999999997 0.48444799999999999 0.91192899999999999
18.998403199999998
F
0.67217600000000000 0.31645800000000002 0.92357999999999996
18.998403199999998
F
0.80889100000000003 0.52598599999999995 0.74383600000000005
18.998403199999998
F
0.75040300000000004 0.69289599999999996 4.62479999999999974E-002
18.998403199999998
F
0.92425599999999997 0.77014300000000002 0.17392900000000000
18.998403199999998
F
0.93508100000000005 0.75083999999999995 5.86300000000000016E-003
18.998403199999998
F
0.76192700000000002 0.84073100000000001 0.17630599999999999
18.998403199999998
F
0.65204399999999996 0.75977200000000000 5.67749999999999991E-002
18.998403199999998
F
0.88020200000000004 0.87765000000000004 0.11866699999999999
18.998403199999998
F
0.63490599999999997 0.91052000000000000 1.36030000000000005E-002
18.998403199999998
F
0.81802500000000000 0.73961399999999999 0.22389100000000001
18.998403199999998
F
0.65520299999999998 0.66653399999999996 0.13417599999999999
18.998403199999998
F
0.86247499999999999 0.85161100000000001 0.24498000000000000
18.998403199999998
F
0.71843199999999996 0.66870200000000002 0.24684200000000001
18.998403199999998
F
0.82939700000000005 0.76237800000000000 0.10239500000000000
18.998403199999998
F
0.77107899999999996 0.64595300000000000 0.35699100000000000
18.998403199999998
F
0.92495700000000003 0.84128499999999995 0.53504300000000005
18.998403199999998
F
0.91515800000000003 0.69423999999999997 0.36400199999999999
18.998403199999998
F
0.75805299999999998 0.85361799999999999 0.47298499999999999
18.998403199999998
F
0.70450999999999997 0.74997199999999997 0.32695700000000000
18.998403199999998
F
0.84703899999999999 0.92893499999999996 0.50802499999999995
18.998403199999998
F
0.66890899999999998 0.92663700000000004 0.34669200000000000
18.998403199999998
F
0.83654799999999996 0.75587000000000004 0.49700800000000001
18.998403199999998
F
0.66068300000000002 0.66549599999999998 0.41120499999999999
18.998403199999998
F
0.81536900000000001 0.83690299999999995 0.58715099999999998
18.998403199999998
F
0.71916500000000005 0.67759700000000000 0.59182699999999999
18.998403199999998
F
0.87177800000000005 0.84663900000000003 0.41979499999999997
18.998403199999998
F
0.74019000000000001 0.67706999999999995 0.71559499999999998
18.998403199999998
F
0.92422199999999999 0.82881499999999997 0.85280999999999996
18.998403199999998
F
0.89881900000000003 0.71331299999999997 0.65229400000000004
18.998403199999998
F
0.75484499999999999 0.82586899999999996 0.83596000000000004
18.998403199999998
F
0.67976800000000004 0.76506500000000000 0.66853099999999999
18.998403199999998
F
0.83726000000000000 0.92800099999999996 0.83398600000000001
18.998403199999998
F
0.66385200000000000 0.91564199999999996 0.60843599999999998
18.998403199999998
F
0.84611199999999998 0.74656800000000001 0.85046900000000003
18.998403199999998
F
0.60892199999999996 0.67324899999999999 0.73741199999999996
18.998403199999998
F
0.83017099999999999 0.84300500000000000 0.92801999999999996
18.998403199999998
F
0.66086100000000003 0.67488599999999999 0.94995600000000002
18.998403199999998
F
0.84990699999999997 0.82959400000000005 0.75503100000000001
-------------- next part --------------
Number of particles = 378
A = 1.0 Angstrom (basic length-scale)
H0(1,1) = 17.663010 A
H0(1,2) = 0.000000 A
H0(1,3) = 0.000000 A
H0(2,1) = 0.000000 A
H0(2,2) = 17.663010 A
H0(2,3) = 0.000000 A
H0(3,1) = 0.000000 A
H0(3,2) = 0.000000 A
H0(3,3) = 17.663010 A
eta(1,1) = 0.000000
eta(1,2) = 0.000000
eta(1,3) = 0.000000
eta(2,2) = 0.000000
eta(2,3) = 0.000000
eta(3,3) = 0.000000
32.000 S 0.0009200 0.9989930 0.9605340 0 0 0
32.000 S 0.1759090 0.1706070 0.1654340 0 0 0
32.000 S 0.0143490 0.9874120 0.3583220 0 0 0
32.000 S 0.1795150 0.1567250 0.4973320 0 0 0
32.000 S 0.0014450 0.0024370 0.7040960 0 0 0
32.000 S 0.1662410 0.1623080 0.8304590 0 0 0
32.000 S 0.0205980 0.3350230 0.9861140 0 0 0
32.000 S 0.1694170 0.4896990 0.1798650 0 0 0
32.000 S 0.9993600 0.3400100 0.3244780 0 0 0
32.000 S 0.1572040 0.5015950 0.4577870 0 0 0
32.000 S 0.0136170 0.3061540 0.6871460 0 0 0
32.000 S 0.1735950 0.5040940 0.8583690 0 0 0
32.000 S 0.0097630 0.7113440 0.9807000 0 0 0
32.000 S 0.1574800 0.8325370 0.1522840 0 0 0
32.000 S 0.9926960 0.6685600 0.3505750 0 0 0
32.000 S 0.1705930 0.8232170 0.5089790 0 0 0
32.000 S 0.9811100 0.6874670 0.6711620 0 0 0
32.000 S 0.1715120 0.8426260 0.8224090 0 0 0
32.000 S 0.3340440 0.0025380 0.9919660 0 0 0
32.000 S 0.5176890 0.1543360 0.1325930 0 0 0
32.000 S 0.3309660 0.9949520 0.3479400 0 0 0
32.000 S 0.4963680 0.1323150 0.5318020 0 0 0
32.000 S 0.3135340 0.9929700 0.6659340 0 0 0
32.000 S 0.5154180 0.1765200 0.8400450 0 0 0
32.000 S 0.3759580 0.3457870 0.0018410 0 0 0
32.000 S 0.4975760 0.5072080 0.1419040 0 0 0
32.000 S 0.3229880 0.3530430 0.3142650 0 0 0
32.000 S 0.5041620 0.5429120 0.4782330 0 0 0
32.000 S 0.3194730 0.3223270 0.6622320 0 0 0
32.000 S 0.4978750 0.5004660 0.8551110 0 0 0
32.000 S 0.3329670 0.6518050 0.0233590 0 0 0
32.000 S 0.4965100 0.8054560 0.1705140 0 0 0
32.000 S 0.3284200 0.6699840 0.3198770 0 0 0
32.000 S 0.4856890 0.8520190 0.4996240 0 0 0
32.000 S 0.3459520 0.6747720 0.6523580 0 0 0
32.000 S 0.4966880 0.8388820 0.8268340 0 0 0
32.000 S 0.6631810 0.9923900 0.0024010 0 0 0
32.000 S 0.7910510 0.1749670 0.1763920 0 0 0
32.000 S 0.6610970 0.0158010 0.3473470 0 0 0
32.000 S 0.8440450 0.1629000 0.4846940 0 0 0
32.000 S 0.6786930 0.9861230 0.6534700 0 0 0
32.000 S 0.8478600 0.1908860 0.8138380 0 0 0
32.000 S 0.6653260 0.3412170 0.0151680 0 0 0
32.000 S 0.8223370 0.4982310 0.1919420 0 0 0
32.000 S 0.6849650 0.3359790 0.3240850 0 0 0
32.000 S 0.8056060 0.5069760 0.4868860 0 0 0
32.000 S 0.7072630 0.3344560 0.6446590 0 0 0
32.000 S 0.8322900 0.5080350 0.8259090 0 0 0
32.000 S 0.6619990 0.6789710 0.0419670 0 0 0
32.000 S 0.8420090 0.8094280 0.1717820 0 0 0
32.000 S 0.6820040 0.6648790 0.3318390 0 0 0
32.000 S 0.8391790 0.8373620 0.5058580 0 0 0
32.000 S 0.6633110 0.6801830 0.6663530 0 0 0
32.000 S 0.8368560 0.8408380 0.8463450 0 0 0
19.000 F 0.0905020 0.0063990 0.9408690 0 0 0
19.000 F 0.2589510 0.1631170 0.1626620 0 0 0
19.000 F 0.2498160 0.0235330 0.0035130 0 0 0
19.000 F 0.0842880 0.1688150 0.1586030 0 0 0
19.000 F 0.9870850 0.0854050 0.9454490 0 0 0
19.000 F 0.1757420 0.2560270 0.1398410 0 0 0
19.000 F 0.0374750 0.2539620 0.9555150 0 0 0
19.000 F 0.1674850 0.0783960 0.1782270 0 0 0
19.000 F 0.0258130 0.0130170 0.0471090 0 0 0
19.000 F 0.1706320 0.1904090 0.2476700 0 0 0
19.000 F 0.0127530 0.0146320 0.2737470 0 0 0
19.000 F 0.1678450 0.1492120 0.0733060 0 0 0
19.000 F 0.0994820 0.0054320 0.3635800 0 0 0
19.000 F 0.2646410 0.1742120 0.4986330 0 0 0
19.000 F 0.2423590 0.9770430 0.3632270 0 0 0
19.000 F 0.0855850 0.1549250 0.5058960 0 0 0
19.000 F 0.0001490 0.0717780 0.3826460 0 0 0
19.000 F 0.1648940 0.2458240 0.4959050 0 0 0
19.000 F 0.9829640 0.2588250 0.3565420 0 0 0
19.000 F 0.1783740 0.0722200 0.5121670 0 0 0
19.000 F 0.0104370 0.9717650 0.4474930 0 0 0
19.000 F 0.1812650 0.1644300 0.5868150 0 0 0
19.000 F 0.0317390 0.9543000 0.6312800 0 0 0
19.000 F 0.1731750 0.1513450 0.4149310 0 0 0
19.000 F 0.0797790 0.9870690 0.7399960 0 0 0
19.000 F 0.2527130 0.1757900 0.8238380 0 0 0
19.000 F 0.2261900 0.9980930 0.6670440 0 0 0
19.000 F 0.0780570 0.1449350 0.8416760 0 0 0
19.000 F 0.0234790 0.0773520 0.6780010 0 0 0
19.000 F 0.1497970 0.2480090 0.8463170 0 0 0
19.000 F 0.0169360 0.2374810 0.7363500 0 0 0
19.000 F 0.1742560 0.0757580 0.8242250 0 0 0
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