correct CR/LF into plain LF line endings
This commit is contained in:
Axel Kohlmeyer
@ -1,10 +1,10 @@
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# DATE: 2016-11-09 CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown
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# DATE: 2016-11-09 CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown
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#
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#
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# Format:
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# Format:
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# element1 element2 element3
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# element1 element2 element3
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# beta alpha h eta
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# beta alpha h eta
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# beta_ters lam2 B R D lam1 A
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# beta_ters lam2 B R D lam1 A
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# n c1 c2 c3 c4 c5 C
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# n c1 c2 c3 c4 c5 C
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Si Si Si 3.00000000 1.80536502 -0.38136087 2.16152496
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Si Si Si 3.00000000 1.80536502 -0.38136087 2.16152496
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1 1.39343356 117.78072440 2.87478837 0.33090566 3.18011795 3198.51383127
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1 1.39343356 117.78072440 2.87478837 0.33090566 3.18011795 3198.51383127
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1.98633876 0.20123243 614230.04310619 996439.09714140 3.33560562 25.20963770 -0.00592042
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1.98633876 0.20123243 614230.04310619 996439.09714140 3.33560562 25.20963770 -0.00592042
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@ -1,48 +1,48 @@
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# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005)
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# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005)
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# Si and C mixture, parameterized for Tersoff potential
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# Si and C mixture, parameterized for Tersoff potential
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# this file is from ulomek(at)imm.rwth-aachen.de
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# this file is from ulomek(at)imm.rwth-aachen.de
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# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005)
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# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005)
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# m=n=beta=1
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# m=n=beta=1
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# R,D,gamma,c,d ->same
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# R,D,gamma,c,d ->same
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# lambda1=beta*sqrt(2*S)
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# lambda1=beta*sqrt(2*S)
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# lambda2=beta*sqrt(2/S)
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# lambda2=beta*sqrt(2/S)
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# lambda3=2*mu=0
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# lambda3=2*mu=0
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# costheta0=-h
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# costheta0=-h
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# A=D0/(S-1)*exp(lambda1*r0)
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# A=D0/(S-1)*exp(lambda1*r0)
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# B=S*D0/(S-1)*exp(lambda2*r0)
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# B=S*D0/(S-1)*exp(lambda2*r0)
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# Tersoff parameters for various elements and mixtures
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# Tersoff parameters for various elements and mixtures
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# these entries are in LAMMPS "metal" units:
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# these entries are in LAMMPS "metal" units:
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# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
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# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
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# other quantities are unitless
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# other quantities are unitless
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# format of a single entry (one or more lines):
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# format of a single entry (one or more lines):
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# element 1, element 2, element 3,
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# element 1, element 2, element 3,
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# m, gamma, lambda3, c, d, costheta0, n,
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# m, gamma, lambda3, c, d, costheta0, n,
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# beta, lambda2, B, R, D, lambda1, A
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# beta, lambda2, B, R, D, lambda1, A
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C C C 1 0.11233 0 181.91 6.28433 -0.5556 1
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C C C 1 0.11233 0 181.91 6.28433 -0.5556 1
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1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449
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1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449
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Si Si Si 1 0.114354 0 2.00494 0.81472 -0.259 1
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Si Si Si 1 0.114354 0 2.00494 0.81472 -0.259 1
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1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128
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1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128
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Si Si C 1 0.011877 0 273987 180.314 -0.68 0
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Si Si C 1 0.011877 0 273987 180.314 -0.68 0
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0 0 0 2.4 0.2 0 0
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0 0 0 2.4 0.2 0 0
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Si C C 1 0.011877 0 273987 180.314 -0.68 1
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Si C C 1 0.011877 0 273987 180.314 -0.68 1
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1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144
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1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144
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C Si Si 1 0.011877 0 273987 180.314 -0.68 1
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C Si Si 1 0.011877 0 273987 180.314 -0.68 1
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1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144
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1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144
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C Si C 1 0.11233 0 181.910 6.28433 -0.5556 0
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C Si C 1 0.11233 0 181.910 6.28433 -0.5556 0
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0 0 0 2 0.15 0 0
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0 0 0 2 0.15 0 0
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C C Si 1 0.011877 0 273987 180.314 -0.68 0
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C C Si 1 0.011877 0 273987 180.314 -0.68 0
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0 0 0 2.4 0.2 0 0
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0 0 0 2.4 0.2 0 0
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Si C Si 1 0.114354 0 2.00494 0.81472 -0.259 0
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Si C Si 1 0.114354 0 2.00494 0.81472 -0.259 0
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0 0 0 2.82 0.14 0 0
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0 0 0 2.82 0.14 0 0
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@ -1,130 +1,130 @@
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# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle
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# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle
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meam/spline 2 Ti O
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meam/spline 2 Ti O
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spline3eq
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spline3eq
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13
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13
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-20 0
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-20 0
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1.742692837 3.744277175966 99.4865081627958
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1.742692837 3.744277175966 99.4865081627958
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2.05580176725 0.910839730906 10.8702523265355
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2.05580176725 0.910839730906 10.8702523265355
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2.3689106975 0.388045896634 -1.55322418749562
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2.3689106975 0.388045896634 -1.55322418749562
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2.68201962775 -0.018840906533 2.43630041329215
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2.68201962775 -0.018840906533 2.43630041329215
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2.995128558 -0.248098929639 2.67912713976835
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2.995128558 -0.248098929639 2.67912713976835
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3.30823748825 -0.264489550297 -0.125056384603077
|
3.30823748825 -0.264489550297 -0.125056384603077
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3.6213464185 -0.227196189283 1.10662555360438
|
3.6213464185 -0.227196189283 1.10662555360438
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3.93445534875 -0.129293090176 -0.592053676745914
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3.93445534875 -0.129293090176 -0.592053676745914
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4.247564279 -0.059685366933 -0.470123414607672
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4.247564279 -0.059685366933 -0.470123414607672
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4.56067320925 -0.031100025561 -0.0380739973059663
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4.56067320925 -0.031100025561 -0.0380739973059663
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4.8737821395 -0.013847363202 -0.0711547960695406
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4.8737821395 -0.013847363202 -0.0711547960695406
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5.18689106975 -0.003203412728 -0.081768292420175
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5.18689106975 -0.003203412728 -0.081768292420175
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5.5 0 -0.0571422964883619
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5.5 0 -0.0571422964883619
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spline3eq
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spline3eq
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5
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5
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0.155001355787331 0
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0.155001355787331 0
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1.9 0.533321679606674 0
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1.9 0.533321679606674 0
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2.8 0.456402081843862 -1.60311717015859
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2.8 0.456402081843862 -1.60311717015859
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3.7 -0.324281383502201 1.19940299483249
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3.7 -0.324281383502201 1.19940299483249
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4.6 -0.474029826906675 1.47909794595154
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4.6 -0.474029826906675 1.47909794595154
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5.5 0 -2.49521499855605
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5.5 0 -2.49521499855605
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spline3eq
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spline3eq
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13
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13
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0 0
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0 0
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1.742692837 0 0
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1.742692837 0 0
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2.05580176725 0 0
|
2.05580176725 0 0
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2.3689106975 0 0
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2.3689106975 0 0
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||||||
2.68201962775 0 0
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2.68201962775 0 0
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||||||
2.995128558 0 0
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2.995128558 0 0
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||||||
3.30823748825 0 0
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3.30823748825 0 0
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3.6213464185 0 0
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3.6213464185 0 0
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3.93445534875 0 0
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3.93445534875 0 0
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4.247564279 0 0
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4.247564279 0 0
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4.56067320925 0 0
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4.56067320925 0 0
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4.8737821395 0 0
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4.8737821395 0 0
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5.18689106975 0 0
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5.18689106975 0 0
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5.5 0 0
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5.5 0 0
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spline3eq
|
spline3eq
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11
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11
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-1 0
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-1 0
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2.055801767 1.7475279661 -525.869786904802
|
2.055801767 1.7475279661 -525.869786904802
|
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2.2912215903 -5.8677963945 252.796316927755
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2.2912215903 -5.8677963945 252.796316927755
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2.5266414136 -8.3376288737 71.7318388721015
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2.5266414136 -8.3376288737 71.7318388721015
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2.7620612369 -5.8398712842 -1.93587742753693
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2.7620612369 -5.8398712842 -1.93587742753693
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2.9974810602 -3.1140648231 -39.2999192667503
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2.9974810602 -3.1140648231 -39.2999192667503
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3.2329008835 -1.7257245065 14.3424136002004
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3.2329008835 -1.7257245065 14.3424136002004
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3.4683207068 -0.4428977017 -29.4925534559498
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3.4683207068 -0.4428977017 -29.4925534559498
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3.7037405301 -0.1466643003 -3.18010534572236
|
3.7037405301 -0.1466643003 -3.18010534572236
|
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3.9391603534 -0.2095507945 3.33490838803603
|
3.9391603534 -0.2095507945 3.33490838803603
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4.1745801767 -0.1442384563 3.71918691359508
|
4.1745801767 -0.1442384563 3.71918691359508
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4.41 0 -9.66717019857564
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4.41 0 -9.66717019857564
|
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spline3eq
|
spline3eq
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5
|
5
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-61.9827585211652 0
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-61.9827585211652 0
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1.9 11.2293641315584 0
|
1.9 11.2293641315584 0
|
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2.8 -27.9976343076148 122.648031332411
|
2.8 -27.9976343076148 122.648031332411
|
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3.7 -8.32979773113248 -54.3340881766381
|
3.7 -8.32979773113248 -54.3340881766381
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4.6 -1.00863195297399 3.23150064581724
|
4.6 -1.00863195297399 3.23150064581724
|
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5.5 0 -5.3514242228123
|
5.5 0 -5.3514242228123
|
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spline3eq
|
spline3eq
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4
|
4
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0.00776934946045395 0.105197706160344
|
0.00776934946045395 0.105197706160344
|
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-55.14233165 -0.29745568008 0.00152870603877451
|
-55.14233165 -0.29745568008 0.00152870603877451
|
||||||
-44.7409899033333 -0.15449458722 0.00038933722543571
|
-44.7409899033333 -0.15449458722 0.00038933722543571
|
||||||
-34.3396481566667 0.05098657168 0.00038124926922248
|
-34.3396481566667 0.05098657168 0.00038124926922248
|
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-23.93830641 0.57342694704 0.0156639264890892
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-23.93830641 0.57342694704 0.0156639264890892
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spline3eq
|
spline3eq
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5
|
5
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-0.00676745157022662 -0.0159520381982146
|
-0.00676745157022662 -0.0159520381982146
|
||||||
-23.9928 0.297607384684645 0
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-23.9928 0.297607384684645 0
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-15.9241175 0.216691597077105 -0.0024248755353942
|
-15.9241175 0.216691597077105 -0.0024248755353942
|
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-7.855435 0.0637598673719069 0.00306245895013358
|
-7.855435 0.0637598673719069 0.00306245895013358
|
||||||
0.213247499999998 -0.00183450621970427 -0.00177588407633909
|
0.213247499999998 -0.00183450621970427 -0.00177588407633909
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8.28193 -0.111277018874367 0
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8.28193 -0.111277018874367 0
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spline3eq
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spline3eq
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||||||
10
|
10
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2.77327511656661 0
|
2.77327511656661 0
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2.055801767 -0.1485215264 72.2010867146919
|
2.055801767 -0.1485215264 72.2010867146919
|
||||||
2.31737934844444 1.6845304918 -47.2744689053404
|
2.31737934844444 1.6845304918 -47.2744689053404
|
||||||
2.57895692988889 2.0113365977 -15.1859578405326
|
2.57895692988889 2.0113365977 -15.1859578405326
|
||||||
2.84053451133333 1.1444092747 3.33978204841873
|
2.84053451133333 1.1444092747 3.33978204841873
|
||||||
3.10211209277778 0.2861606803 2.587867603808
|
3.10211209277778 0.2861606803 2.587867603808
|
||||||
3.36368967422222 -0.3459281126 6.14070694084556
|
3.36368967422222 -0.3459281126 6.14070694084556
|
||||||
3.62526725566667 -0.6257480601 3.7397696717154
|
3.62526725566667 -0.6257480601 3.7397696717154
|
||||||
3.88684483711111 -0.6119510826 4.64749084871402
|
3.88684483711111 -0.6119510826 4.64749084871402
|
||||||
4.14842241855556 -0.3112059651 2.83275746415936
|
4.14842241855556 -0.3112059651 2.83275746415936
|
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4.41 0 -15.0612086827734
|
4.41 0 -15.0612086827734
|
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spline3eq
|
spline3eq
|
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5
|
5
|
||||||
12.3315547862781 0
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12.3315547862781 0
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1.9 2.62105440156724 0
|
1.9 2.62105440156724 0
|
||||||
2.8 10.2850803058354 -25.439802988016
|
2.8 10.2850803058354 -25.439802988016
|
||||||
3.7 3.23933763743897 -7.20203673434025
|
3.7 3.23933763743897 -7.20203673434025
|
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4.6 -5.79049355858613 39.5509978688682
|
4.6 -5.79049355858613 39.5509978688682
|
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5.5 0 -41.221771373642
|
5.5 0 -41.221771373642
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spline3eq
|
spline3eq
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8
|
8
|
||||||
8.33642274810572 -60.4024574736564
|
8.33642274810572 -60.4024574736564
|
||||||
-1 0.07651409193 -110.652321293778
|
-1 0.07651409193 -110.652321293778
|
||||||
-0.724509054371429 0.14155824541 44.8853405500508
|
-0.724509054371429 0.14155824541 44.8853405500508
|
||||||
-0.449018108742857 0.75788697341 -25.3065115342002
|
-0.449018108742857 0.75788697341 -25.3065115342002
|
||||||
-0.173527163114286 0.63011570378 -2.48510144915082
|
-0.173527163114286 0.63011570378 -2.48510144915082
|
||||||
0.101963782514286 0.09049597305 2.68769386908235
|
0.101963782514286 0.09049597305 2.68769386908235
|
||||||
0.377454728142857 -0.35741586657 -1.01558570129633
|
0.377454728142857 -0.35741586657 -1.01558570129633
|
||||||
0.652945673771428 -0.65293217647 13.4224786001212
|
0.652945673771428 -0.65293217647 13.4224786001212
|
||||||
0.9284366194 -6.00912190653 -452.752542694929
|
0.9284366194 -6.00912190653 -452.752542694929
|
||||||
spline3eq
|
spline3eq
|
||||||
5
|
5
|
||||||
0.137191606537625 -1.55094230968985
|
0.137191606537625 -1.55094230968985
|
||||||
-1 0.0513843442016519 0
|
-1 0.0513843442016519 0
|
||||||
-0.5 0.0179024412245673 -2.44986494990154
|
-0.5 0.0179024412245673 -2.44986494990154
|
||||||
0 -0.260650876879273 3.91774583656401
|
0 -0.260650876879273 3.91774583656401
|
||||||
0.5 -0.190163791764901 -4.84414871911743
|
0.5 -0.190163791764901 -4.84414871911743
|
||||||
1 -0.763795416646599 0
|
1 -0.763795416646599 0
|
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spline3eq
|
spline3eq
|
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8
|
8
|
||||||
0 0
|
0 0
|
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-1 0 0
|
-1 0 0
|
||||||
-0.724509054371429 0 0
|
-0.724509054371429 0 0
|
||||||
-0.449018108742857 0 0
|
-0.449018108742857 0 0
|
||||||
-0.173527163114286 0 0
|
-0.173527163114286 0 0
|
||||||
0.101963782514286 0 0
|
0.101963782514286 0 0
|
||||||
0.377454728142857 0 0
|
0.377454728142857 0 0
|
||||||
0.652945673771428 0 0
|
0.652945673771428 0 0
|
||||||
0.9284366194 0 0
|
0.9284366194 0 0
|
||||||
|
|||||||
Reference in New Issue
Block a user