forked from lijiext/lammps
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@ -21,6 +21,7 @@ eam embedded atom method (EAM) single element, DYNAMO funcfl format
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eam.alloy EAM multi-element alloy, DYNAMO setfl format
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eam.fs Finnis-Sinclair EAM format (single element or alloy)
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meam modified EAM (MEAM) library and individual elements/alloys
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meam.spline modified EAM (MEAM) spline potential
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reax ReaxFF potential (see README.reax for more info)
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sw Stillinger-Weber potential
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tersoff Tersoff potential
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@ -0,0 +1,63 @@
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# Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
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10
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-4.266966781858503300e+01 0.000000000000000000e+00
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1 0 1 0
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1.500000000000000000e+00 6.929943430771341000e+00 1.653321602557917600e+02
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1.833333333333333300e+00 -4.399503747408950400e-01 3.941543472528634600e+01
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2.166666666666666500e+00 -1.701233725061446700e+00 6.871065423413908100e+00
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2.500000000000000000e+00 -1.624732919215791800e+00 5.340648014033163800e+00
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2.833333333333333000e+00 -9.969641728342462100e-01 1.534811309391571000e+00
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3.166666666666667000e+00 -2.739141845072665100e-01 -6.334706186546093900e+00
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3.500000000000000000e+00 -2.499156963774082700e-02 -1.798864729909626500e+00
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3.833333333333333500e+00 -1.784331481529976400e-02 4.743496636420091500e-01
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4.166666666666666100e+00 -9.612303290166881000e-03 -4.006506271304824400e-02
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4.500000000000000000e+00 0.000000000000000000e+00 -2.394996574779807200e-01
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11
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-1.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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1.500000000000000000e+00 1.374674212682983900e-01 -3.227795813279568500e+00
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1.700000000000000000e+00 -1.483141815327918000e-01 -6.411648793604404900e+00
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1.899999999999999900e+00 -5.597204896096039700e-01 1.003068519633888300e+01
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2.100000000000000100e+00 -7.310964379372824100e-01 2.293461970618954700e+00
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2.299999999999999800e+00 -7.628287071954063000e-01 1.742018781618444500e+00
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2.500000000000000000e+00 -7.291769685066557000e-01 5.460640949384478700e-01
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2.700000000000000200e+00 -6.662022220044453400e-01 4.721760106467195500e-01
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2.899999999999999900e+00 -5.732830582550895200e-01 2.056894449546524200e+00
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3.100000000000000100e+00 -4.069014309729406300e-01 2.319615721086100800e+00
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3.299999999999999800e+00 -1.666155295956388300e-01 -2.497162196179187900e-01
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3.500000000000000000e+00 0.000000000000000000e+00 -1.237130660986393100e+01
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8
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7.351364478015182100e-01 6.165217237728655200e-01
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1 1 1 1
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-1.770934559908718700e+00 -1.074925682941420000e+00 -1.482768170233858500e-01
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-3.881557649503457600e-01 -2.004503493658201000e-01 -1.492100354067345500e-01
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9.946230300080272100e-01 4.142241371345077300e-01 -7.012475119623896900e-02
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2.377401824966400000e+00 8.793892953828742500e-01 -3.944355024164965900e-02
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3.760180619924772900e+00 1.266888024536562100e+00 -1.581431192239436000e-02
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5.142959414883146800e+00 1.629979548834614900e+00 2.611224310900800400e-02
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6.525738209841518900e+00 1.977379549636293600e+00 -1.378738550324104500e-01
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7.908517004799891800e+00 2.396177220616657200e+00 7.494253977092666400e-01
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10
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-3.618936018538757300e+00 0.000000000000000000e+00
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1 0 1 0
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1.500000000000000000e+00 1.250311510312851300e+00 2.790400588857243500e+01
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1.722222222222222300e+00 8.682060369372680600e-01 -4.522554291731776900e+00
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1.944444444444444400e+00 6.084604017544847900e-01 5.052931618779816800e+00
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2.166666666666666500e+00 4.875624808097850400e-01 1.180825096539679600e+00
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2.388888888888888800e+00 4.416345603457190700e-01 -6.673769465415171400e-01
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2.611111111111111200e+00 3.760976313325982700e-01 -8.938118490837722000e-01
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2.833333333333333000e+00 2.714524157414608400e-01 -5.090324763524399800e-01
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3.055555555555555400e+00 1.481440300150710900e-01 6.623665830603995300e-01
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3.277777777777777700e+00 4.854596610856590900e-02 7.403702452268122700e-01
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3.500000000000000000e+00 0.000000000000000000e+00 2.578982318481970500e+00
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8
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-1.395041572145673000e+01 1.134616739799360700e+00
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1 1 1 1
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-1.000000000000000900e+00 5.254163992149617700e+00 1.582685381253900500e+01
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-7.428367052748285900e-01 2.359149452448745100e+00 3.117611233789983400e+01
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-4.856734105496561800e-01 1.195946960915646100e+00 1.658962813584905800e+01
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-2.285101158244838800e-01 1.229952028074150000e+00 1.108360928564026400e+01
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2.865317890068852500e-02 2.035650777568434500e+00 9.088861456447702400e+00
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2.858164736258610400e-01 3.424741418405580000e+00 5.489943377538379500e+00
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5.429797683510331200e-01 4.948585892304984100e+00 -1.882291580187675700e+01
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8.001430630762056400e-01 5.617988713941801200e+00 -7.718625571850646200e+00
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@ -0,0 +1,37 @@
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# Spline-based MEAM potential for Si. Reference: Y. A. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, J. W. Wilkins, physica status solidi (b) 248, p. 2050 (2011)
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8
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-8.981284530036851566e-01 0.000000000000000000e+00
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1 0 1 0
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2.066934557346159274e+00 -1.970628107193761025e+00 7.736953725510338664e+00
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2.520229620582422392e+00 -1.652934697903017280e+00 5.690875051149626884e+00
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2.973524683818685066e+00 -4.922423909073249115e-01 -5.884522208102998420e+00
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3.426819747054948184e+00 -1.586226378223823397e-02 -2.134997277485183975e+00
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3.880114810291211302e+00 -1.248364395430307146e-02 6.126631178486743323e-01
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4.333409873527473977e+00 -4.960250532850314469e-03 -1.946260157469190399e-01
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4.786704936763737095e+00 -1.533662676159783418e-03 4.621245412308947614e-02
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5.240000000000000213e+00 0.000000000000000000e+00 -4.549803316219245414e-02
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5
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-1.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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2.066934557346159274e+00 -7.304091888300687785e-01 8.040005223330050299e+00
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2.425200918009619677e+00 -7.483130816474194980e-01 -1.696195394227187347e-01
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2.783467278673079637e+00 -5.465466168278260151e-01 2.907058900533398216e+00
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3.141733639336539596e+00 -1.595863639596551420e-01 -2.801652267345625003e+00
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3.500000000000000000e+00 0.000000000000000000e+00 -2.329140701581749351e+00
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2
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7.406147122877125843e-01 7.828511354584826165e-01
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1 1 1 1
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-1.156588631770642417e+00 -3.788139192165480562e+00 -1.238494438745815496e-01
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1.567671964541664664e+01 3.066847559510831989e+00 1.288676402356628004e-01
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4
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-3.502799657443684267e-01 0.000000000000000000e+00
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1 0 1 0
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2.066934557346159274e+00 5.622957616326315078e-01 1.140503905243326899e-01
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2.544623038230772849e+00 3.717704075166097799e-01 -8.381457559781678723e-01
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3.022311519115386425e+00 1.011544827402353353e-01 1.132606659586733899e+00
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3.500000000000000000e+00 0.000000000000000000e+00 7.635901321505934591e-01
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2
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-1.334989503136143973e+01 1.962580696121676294e+00
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1 1 1 1
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-9.999999945360522613e-01 5.473825994559491370e+00 2.736002040283149839e+01
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8.078100125518159480e-01 5.469999446855831060e+00 -1.041966088778555921e+01
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@ -0,0 +1,62 @@
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# Spline-based MEAM potential for Ti. Reference: R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins, Phys. Rev. B 78, 054121 (2008)
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13
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-20.0 0.0
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1 0 1 0
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1.742692837163632546e+00 3.744277175966389349e+00 0.0e+00
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2.055801767399996649e+00 9.108397309055012991e-01 1.087025233010940539e+01
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2.368910697636360752e+00 3.880458966341450711e-01 -1.553224188359566327e+00
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2.682019627872724410e+00 -1.884090653346989427e-02 2.436300413714785229e+00
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2.995128558109088512e+00 -2.480989296390785637e-01 2.679127139950259640e+00
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3.308237488345452615e+00 -2.644895502965277645e-01 -1.250563846088559861e-01
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3.621346418581816273e+00 -2.271961892825972718e-01 1.106625553693794339e+00
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3.934455348818180376e+00 -1.292930901760148965e-01 -5.920536767960294933e-01
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4.247564279054544478e+00 -5.968536693320936753e-02 -4.701234146338039155e-01
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4.560673209290908581e+00 -3.110002556084055444e-02 -3.807399733552661869e-02
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4.873782139527271795e+00 -1.384736320244591042e-02 -7.115479604519592272e-02
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5.186891069763635898e+00 -3.203412727856397215e-03 -8.176829245009833991e-02
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5.500000000000000000e+00 0.000000000000000000e+00 -5.714229647754404118e-02
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11
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-1.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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2.055801767399996649e+00 1.747527966078008976e+00 -5.258697870855910423e+02
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2.291221590659997087e+00 -5.867796394513962177e+00 2.527963170143783884e+02
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2.526641413919997525e+00 -8.337628873718182732e+00 7.173183889436359095e+01
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2.762061237179997519e+00 -5.839871284245343297e+00 -1.935877422943027337e+00
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2.997481060439997957e+00 -3.114064823053663389e+00 -3.929991928613325314e+01
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3.232900883699998396e+00 -1.725724506500649014e+00 1.434241360892369954e+01
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3.468320706959998834e+00 -4.428977016930342181e-01 -2.949255346943084177e+01
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3.703740530219999272e+00 -1.466643003340316054e-01 -3.180105342079309949e+00
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3.939160353479999266e+00 -2.095507944774975262e-01 3.334908384292152750e+00
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4.174580176740000148e+00 -1.442384563223014227e-01 3.719186918672943154e+00
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4.410000000000000142e+00 0.000000000000000000e+00 -9.667170204974903314e+00
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4
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7.769349460453946719e-03 1.051977061603435737e-01
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1 1 1 1
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-5.514233164927543385e+01 -2.974556800785587707e-01 1.528706039584923782e-03
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-4.474098990370920603e+01 -1.544945872174040002e-01 3.893372250824005966e-04
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-3.433964815814297822e+01 5.098657168053199323e-02 3.812492703804592413e-04
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-2.393830641257674685e+01 5.734269470406565539e-01 1.566392648865140222e-02
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10
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2.773275116566607856e+00 0.000000000000000000e+00
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1 0 1 0
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2.055801767399996649e+00 -1.485215264177146000e-01 7.220108674930609993e+01
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2.317379348799997185e+00 1.684530491819494546e+00 -4.727446892749223650e+01
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2.578956930199997277e+00 2.011336597660079661e+00 -1.518595783989647252e+01
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2.840534511599997813e+00 1.144409274729116577e+00 3.339782043718398263e+00
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3.102112092999998350e+00 2.861606802608402389e-01 2.587867610190767831e+00
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3.363689674399998442e+00 -3.459281125712435068e-01 6.140706938696685491e+00
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3.625267255799998978e+00 -6.257480601030769307e-01 3.739769675678216831e+00
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3.886844837199999514e+00 -6.119510825772711549e-01 4.647490848815326814e+00
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4.148422418600000050e+00 -3.112059650865105498e-01 2.832757465268814556e+00
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4.410000000000000142e+00 0.000000000000000000e+00 -1.506120868737344587e+01
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8
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8.336422748105723812e+00 -6.040245747365641193e+01
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1 1 1 1
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-1.000000000000001998e+00 7.651409192994791664e-02 -1.106523212957412881e+02
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-7.245090543770936753e-01 1.415582454149486025e-01 4.488534055085228403e+01
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-4.490181087541854632e-01 7.578869734074348274e-01 -2.530651153464005532e+01
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-1.735271631312771679e-01 6.301157037831857100e-01 -2.485101449562865383e+00
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1.019637824916310997e-01 9.049597305054708773e-02 2.687693869168511718e+00
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3.774547281145393951e-01 -3.574158665670761348e-01 -1.015585700534352709e+00
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6.529456737374476072e-01 -6.529321764728414079e-01 1.342247859683878808e+01
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9.284366193603559303e-01 -6.009121906529053980e+00 -4.527525426982541035e+02
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