diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data index 11e34064c3..60523b5bef 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data @@ -1,4 +1,4 @@ -LAMMPS data file. msi2lmp v3.9.2/CGCMM for PyAC_bulk-clayff +LAMMPS data file. msi2lmp v3.9.3 / 07 Mar 2014 / CGCMM for PyAC_bulk-clayff 1280 atoms 128 bonds @@ -22,7 +22,7 @@ Masses 4 15.999400 5 1.007970 -Pair Coeffs # lj/cut/coul/long +Pair Coeffs 1 0.0000013297 4.2713219316 2 0.0000018402 3.3019566252 @@ -30,1292 +30,1292 @@ Pair Coeffs # lj/cut/coul/long 4 0.1554164124 3.1655200879 5 0.0000000000 0.0000000000 -Bond Coeffs # harmonic +Bond Coeffs 1 553.9350 1.0000 -Atoms # full +Atoms - 1 1 1 1.575000 2.586827862 1.497292339 0.000000000 0 0 0 # ao - 2 1 2 2.100000 3.405022262 8.885904024 2.679766593 0 0 0 # st - 3 1 2 2.100000 3.441353082 2.867020152 2.686199476 0 0 0 # st - 4 1 3 -1.050000 3.155524937 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-8.088084470 5.891626886 1 1 0 + 1278 1 3 -1.050000 -2.287661410 -6.067279095 5.896222036 1 1 0 + 1279 1 3 -1.050000 -1.419039925 -8.572556484 6.134239507 1 1 0 + 1280 1 5 0.425000 -6.391781156 -6.365941050 7.995024441 1 1 0 Bonds diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 index e4d45c4383..1e755d6210 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 @@ -1,4 +1,4 @@ -LAMMPS data file via write_data, version 31 Jan 2014-ICMS, timestep = 100 +LAMMPS data file via write_data, version 4 Mar 2014, timestep = 100 1280 atoms 5 atom types @@ -18,7 +18,7 @@ Masses 4 15.9994 5 1.00797 -Pair Coeffs # lj/cut/coul/long +Pair Coeffs 1 1.3297e-06 4.27132 2 1.8402e-06 3.30196 @@ -26,11 +26,11 @@ Pair Coeffs # lj/cut/coul/long 4 0.155416 3.16552 5 0 0 -Bond Coeffs # harmonic +Bond Coeffs 1 553.935 1 -Atoms # full +Atoms 1 1 1 1.5750000000000000e+00 2.5993596520046260e+00 1.4882900600258182e+00 -1.0812491332750085e-03 0 0 0 2 1 2 2.1000000000000001e+00 3.3881083617607270e+00 8.8638081118868861e+00 2.7520703123178425e+00 0 0 0 diff --git a/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data b/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data index 78d43037bb..18c81e0411 100644 --- a/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data +++ b/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data @@ -1,4 +1,4 @@ -LAMMPS data file. msi2lmp v3.9.2/CGCMM for cnt-hexagonal-class1 +LAMMPS data file. msi2lmp v3.9.3 / 07 Mar 2014 / CGCMM for cnt-hexagonal-class1 604 atoms 906 bonds @@ -21,632 +21,632 @@ Masses 1 12.011150 -Pair Coeffs # lj/cut/coul/long +Pair Coeffs 1 0.1479999981 3.6170487995 -Bond Coeffs # harmonic +Bond Coeffs 1 480.0000 1.3400 -Angle Coeffs # harmonic +Angle Coeffs 1 90.0000 120.0000 -Dihedral Coeffs # harmonic +Dihedral Coeffs 1 3.0000 -1 2 -Improper Coeffs # cvff +Improper Coeffs 1 0.3700 -1 2 -Atoms # full 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1 1 0.000000 7.567422862 3.455903206 49.543448645 0 0 0 + 597 1 1 0.000000 -5.115646388 4.297080580 50.646506349 1 0 0 + 598 1 1 0.000000 -5.279674923 3.822052882 51.981786728 1 0 0 + 599 1 1 0.000000 -5.176543759 7.168509675 46.408442538 1 0 0 + 600 1 1 0.000000 -5.542140977 7.994929905 47.511500242 1 0 0 + 601 1 1 0.000000 -5.319883971 7.544198835 48.846780621 1 0 0 + 602 1 1 0.000000 -4.927072607 5.687152081 50.414283674 1 0 0 + 603 1 1 0.000000 -5.021268412 6.585906148 51.517341379 1 0 0 + 604 1 1 0.000000 -5.493957252 7.906672634 51.285118704 1 0 0 Bonds diff --git a/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data2 b/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data2 index 1e0221b486..ccc269b8e7 100644 --- a/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data2 +++ b/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data2 @@ -1,4 +1,4 @@ -LAMMPS data file via write_data, version 31 Jan 2014-ICMS, timestep = 41 +LAMMPS data file via write_data, version 4 Mar 2014, timestep = 41 604 atoms 1 atom types @@ -20,27 +20,27 @@ Masses 1 12.0112 -Pair Coeffs # lj/cut/coul/cut +Pair Coeffs 1 0.148 3.61705 -Bond Coeffs # harmonic +Bond Coeffs 1 480 1.34 -Angle Coeffs # harmonic +Angle Coeffs 1 90 120 -Dihedral Coeffs # harmonic +Dihedral Coeffs 1 3 -1 2 -Improper Coeffs # cvff +Improper Coeffs 1 0.37 -1 2 -Atoms # full +Atoms 1 1 1 0.0000000000000000e+00 -5.9597004484401577e+00 8.0906584303327698e+00 1.1226952187913573e+00 1 0 0 2 1 1 0.0000000000000000e+00 -6.4753624980262243e+00 8.7481376051907702e+00 2.2302433998443507e+00 1 0 0 diff --git a/tools/msi2lmp/test/reference/cnt-hexagonal-class2a.data b/tools/msi2lmp/test/reference/cnt-hexagonal-class2a.data index d5ee93726c..341a1b30f9 100644 --- a/tools/msi2lmp/test/reference/cnt-hexagonal-class2a.data +++ b/tools/msi2lmp/test/reference/cnt-hexagonal-class2a.data @@ -1,4 +1,4 @@ -LAMMPS data file. msi2lmp v3.9.2/CGCMM for cnt-hexagonal-class2a +LAMMPS data file. msi2lmp v3.9.3 / 07 Mar 2014 / CGCMM for cnt-hexagonal-class2a 604 atoms 906 bonds @@ -21,23 +21,23 @@ Masses 1 12.011150 -Pair Coeffs # lj/class2/coul/long +Pair Coeffs 1 0.0680000000 3.9150000000 -Bond Coeffs # class2 +Bond Coeffs 1 1.4170 470.8361 -627.6179 1327.6345 -Angle Coeffs # class2 +Angle Coeffs 1 118.9000 61.0226 -34.9931 0.0000 -Dihedral Coeffs # class2 +Dihedral Coeffs 1 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000 -Improper Coeffs # class2 +Improper Coeffs 1 7.1794 0.0000 @@ -73,612 +73,612 @@ AngleTorsion Coeffs 1 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 -Atoms # full +Atoms - 1 1 1 0.000000 -5.697558712 8.253422122 1.125020992 1 0 0 # c3a - 2 1 1 0.000000 -6.256010634 8.963888991 2.228078696 1 0 0 # c3a - 3 1 1 0.000000 -7.808157538 10.056483794 0.660575642 1 0 0 # c3a - 4 1 1 0.000000 -7.359581645 9.829908548 1.995856021 1 0 0 # c3a - 5 1 1 0.000000 -8.182452841 10.203425238 3.098913726 1 0 0 # c3a - 6 1 1 0.000000 -5.929279074 8.582047190 3.563359075 1 0 0 # c3a - 7 1 1 0.000000 -6.544855804 9.243633927 4.666416779 1 0 0 # c3a - 8 1 1 0.000000 -6.187514431 8.890273182 6.001697158 1 0 0 # c3a - 9 1 1 0.000000 -6.855955108 9.498400457 7.104754862 1 0 0 # c3a - 10 1 1 0.000000 -5.592150357 8.082165673 8.672257916 1 0 0 # c3a - 11 1 1 0.000000 -5.809999836 8.420145504 11.110595999 1 0 0 # c3a - 12 1 1 0.000000 -9.160113449 10.430748491 0.428352968 1 0 0 # c3a - 13 1 1 0.000000 2.949938599 10.458584802 1.531410672 0 0 0 # c3a - 14 1 1 0.000000 3.452459449 10.464013360 2.866691051 0 0 0 # c3a - 15 1 1 0.000000 2.550023628 10.416670875 3.969748755 0 0 0 # c3a - 16 1 1 0.000000 -7.716595350 10.014921997 4.434194105 1 0 0 # c3a - 17 1 1 0.000000 -8.567667260 10.318744852 5.537251809 1 0 0 # c3a - 18 1 1 0.000000 -8.087752714 10.169618385 6.872532188 1 0 0 # c3a - 19 1 1 0.000000 -8.961134441 10.401644422 7.975589892 1 0 0 # c3a - 20 1 1 0.000000 -6.470477346 9.175966637 8.440035241 1 0 0 # c3a - 21 1 1 0.000000 -7.187155198 9.726425153 9.543092946 1 0 0 # c3a - 22 1 1 0.000000 -6.776209222 9.437150062 10.878373325 1 0 0 # c3a - 23 1 1 0.000000 -7.536163594 9.926129688 11.981431029 1 0 0 # c3a - 24 1 1 0.000000 -6.055189930 8.738846899 13.548934082 1 0 0 # c3a - 25 1 1 0.000000 -5.752912062 8.337368675 14.884214461 1 0 0 # c3a - 26 1 1 0.000000 -6.326023498 9.036063891 15.987272166 1 0 0 # c3a - 27 1 1 0.000000 -0.640119683 8.498605985 0.834742648 0 0 0 # c3a - 28 1 1 0.000000 1.577501988 10.168280482 1.299187998 0 0 0 # c3a - 29 1 1 0.000000 0.762891824 9.777074650 2.402245702 0 0 0 # c3a - 30 1 1 0.000000 1.206468378 10.013287508 3.737526081 0 0 0 # c3a - 31 1 1 0.000000 0.427196446 9.555721143 4.840583785 0 0 0 # c3a - 32 1 1 0.000000 3.050354070 10.463852676 5.305029134 0 0 0 # c3a - 33 1 1 0.000000 2.154976803 10.341659087 6.408086839 0 0 0 # c3a - 34 1 1 0.000000 2.649653682 10.430267551 7.743367218 0 0 0 # c3a - 35 1 1 0.000000 1.767532537 10.234068649 8.846424922 0 0 0 # c3a - 36 1 1 0.000000 -8.470484684 10.292926945 9.310870271 1 0 0 # c3a - 37 1 1 0.000000 3.653169092 10.451550141 10.413927975 0 0 0 # c3a - 38 1 1 0.000000 -8.862142089 10.383994167 11.749208354 1 0 0 # c3a - 39 1 1 0.000000 3.251405088 10.468116573 12.852266059 0 0 0 # c3a - 40 1 1 0.000000 -7.102593865 9.672015611 13.316711408 1 0 0 # c3a - 41 1 1 0.000000 -7.900564551 10.096131759 14.419769112 1 0 0 # c3a - 42 1 1 0.000000 -7.447372126 9.878937609 15.755049491 1 0 0 # c3a - 43 1 1 0.000000 -8.277835781 10.235254657 16.858107195 1 0 0 # c3a - 44 1 1 0.000000 -5.991418908 8.661101970 17.322552545 1 0 0 # c3a - 45 1 1 0.000000 -6.620625899 9.309739222 18.425610249 1 0 0 # c3a - 46 1 1 0.000000 -6.256010634 8.963888991 19.760890628 1 0 0 # c3a - 47 1 1 0.000000 -6.936957973 9.557978583 20.863948332 1 0 0 # c3a - 48 1 1 0.000000 -5.643963744 8.168342179 22.431451386 1 0 0 # c3a - 49 1 1 0.000000 -5.868797323 8.501716778 24.869789469 1 0 0 # c3a - 50 1 1 0.000000 -1.298487596 7.259892725 0.602519974 0 0 0 # c3a - 51 1 1 0.000000 -1.521415781 6.384144618 1.705577678 0 0 0 # c3a - 52 1 1 0.000000 -0.321713217 8.887416988 2.170023027 0 0 0 # c3a - 53 1 1 0.000000 -0.864686753 8.165051802 3.273080732 0 0 0 # c3a - 54 1 1 0.000000 -0.579702153 8.578984709 4.608361111 0 0 0 # c3a - 55 1 1 0.000000 -1.060749944 7.813984876 5.711418815 0 0 0 # c3a - 56 1 1 0.000000 0.849602653 9.827988788 6.175864164 0 0 0 # c3a - 57 1 1 0.000000 0.111062869 9.307229044 7.278921868 0 0 0 # c3a - 58 1 1 0.000000 0.509374944 9.613666909 8.614202247 0 0 0 # c3a - 59 1 1 0.000000 -0.183320712 9.033318350 9.717259952 0 0 0 # c3a - 60 1 1 0.000000 2.253131828 10.363490451 10.181705301 0 0 0 # c3a - 61 1 1 0.000000 1.390372617 10.094644275 11.284763005 0 0 0 # c3a - 62 1 1 0.000000 1.863533128 10.263983591 12.620043384 0 0 0 # c3a - 63 1 1 0.000000 1.026107644 9.924351024 13.723101088 0 0 0 # c3a - 64 1 1 0.000000 -9.260013979 10.442189707 14.187546438 1 0 0 # c3a - 65 1 1 0.000000 2.849654452 10.451229051 15.290604142 0 0 0 # c3a - 66 1 1 0.000000 3.351953611 10.467110751 16.625884521 0 0 0 # c3a - 67 1 1 0.000000 2.450697997 10.401004464 17.728942225 0 0 0 # c3a - 68 1 1 0.000000 -7.808157538 10.056483794 18.193387574 1 0 0 # c3a - 69 1 1 0.000000 -8.665365912 10.342535409 19.296445279 1 0 0 # c3a - 70 1 1 0.000000 -8.182452841 10.203425238 20.631725658 1 0 0 # c3a - 71 1 1 0.000000 -9.060472560 10.417231446 21.734783362 1 0 0 # c3a - 72 1 1 0.000000 -6.544855804 9.243633927 22.199228711 1 0 0 # c3a - 73 1 1 0.000000 -7.272830153 9.779063726 23.302286415 1 0 0 # c3a - 74 1 1 0.000000 -6.855955108 9.498400457 24.637566794 1 0 0 # c3a - 75 1 1 0.000000 -7.625917619 9.971464358 25.740624499 1 0 0 # c3a - 76 1 1 0.000000 -5.592150357 8.082165673 26.205069848 1 0 0 # c3a - 77 1 1 0.000000 -6.120564537 8.815248326 27.308127552 1 0 0 # c3a - 78 1 1 0.000000 -5.809999836 8.420145504 28.643407931 1 0 0 # c3a - 79 1 1 0.000000 -6.397522717 9.106766641 29.746465635 1 0 0 # c3a - 80 1 1 0.000000 -1.441698304 4.487682507 0.138074625 0 0 0 # c3a - 81 1 1 0.000000 -1.535447819 4.981410876 1.473355003 0 0 0 # c3a - 82 1 1 0.000000 -1.330083323 4.101378407 2.576412708 0 0 0 # c3a - 83 1 1 0.000000 -1.417808139 6.875898754 3.040858057 0 0 0 # c3a - 84 1 1 0.000000 -1.567168263 5.984650598 4.143915761 0 0 0 # c3a - 85 1 1 0.000000 -1.504796242 6.483315220 5.479196140 0 0 0 # c3a - 86 1 1 0.000000 -1.579554475 5.582736001 6.582253845 0 0 0 # c3a - 87 1 1 0.000000 -0.811159799 8.250174552 7.046699194 0 0 0 # c3a - 88 1 1 0.000000 -1.226952159 7.447835200 8.149756898 0 0 0 # c3a - 89 1 1 0.000000 -1.014484066 7.903262454 9.485037277 0 0 0 # c3a - 90 1 1 0.000000 -1.362142989 7.069137166 10.588094981 0 0 0 # c3a - 91 1 1 0.000000 0.188140218 9.371805352 11.052540331 0 0 0 # c3a - 92 1 1 0.000000 -0.453916653 8.735884998 12.155598035 0 0 0 # c3a - 93 1 1 0.000000 -0.111878022 9.104078220 13.490878414 0 0 0 # c3a - 94 1 1 0.000000 -0.698851958 8.416987745 14.593936118 0 0 0 # c3a - 95 1 1 0.000000 1.483554284 10.132435732 15.058381467 0 0 0 # c3a - 96 1 1 0.000000 0.677258967 9.724367620 16.161439172 0 0 0 # c3a - 97 1 1 0.000000 1.115825408 9.969757412 17.496719551 0 0 0 # c3a - 98 1 1 0.000000 0.346241223 9.496078297 18.599777255 0 0 0 # c3a - 99 1 1 0.000000 2.949938599 10.458584802 19.064222604 0 0 0 # c3a - 100 1 1 0.000000 2.057297196 10.317790455 20.167280308 0 0 0 # c3a - 101 1 1 0.000000 2.550023628 10.416670875 21.502560687 0 0 0 # c3a - 102 1 1 0.000000 1.672175066 10.202163009 22.605618392 0 0 0 # c3a - 103 1 1 0.000000 -8.567667260 10.318744852 23.070063741 1 0 0 # c3a - 104 1 1 0.000000 3.552879098 10.458825742 24.173121445 0 0 0 # c3a - 105 1 1 0.000000 -8.961134441 10.401644422 25.508401824 1 0 0 # c3a - 106 1 1 0.000000 3.150857400 10.467030392 26.611459528 0 0 0 # c3a - 107 1 1 0.000000 -7.187155198 9.726425153 27.075904878 1 0 0 # c3a - 108 1 1 0.000000 -7.993776392 10.133848731 28.178962582 1 0 0 # c3a - 109 1 1 0.000000 -7.536163594 9.926129688 29.514242961 1 0 0 # c3a - 110 1 1 0.000000 -8.373860250 10.265092864 30.617300665 1 0 0 # c3a - 111 1 1 0.000000 -6.055189930 8.738846899 31.081746014 1 0 0 # c3a - 112 1 1 0.000000 -6.697754833 9.374253909 32.184803719 1 0 0 # c3a - 113 1 1 0.000000 -6.326023498 9.036063891 33.520084098 1 0 0 # c3a - 114 1 1 0.000000 -7.019182756 9.615858652 34.623141802 1 0 0 # c3a - 115 1 1 0.000000 -5.697558712 8.253422122 36.190644855 1 0 0 # c3a - 116 1 1 0.000000 -5.929279074 8.582047190 38.628982939 1 0 0 # c3a - 117 1 1 0.000000 -0.386062545 2.454639756 1.008909654 0 0 0 # c3a - 118 1 1 0.000000 -0.696627246 2.849742579 2.344190033 0 0 0 # c3a - 119 1 1 0.000000 -0.109104364 2.163121441 3.447247738 0 0 0 # c3a - 120 1 1 0.000000 -1.464549539 4.585605121 3.911693087 0 0 0 # c3a - 121 1 1 0.000000 -1.186743111 3.725689247 5.014750791 0 0 0 # c3a - 122 1 1 0.000000 -1.360995287 4.197062616 6.350031170 0 0 0 # c3a - 123 1 1 0.000000 -1.012669830 3.363215449 7.453088874 0 0 0 # c3a - 124 1 1 0.000000 -1.558849796 6.084859482 7.917534224 0 0 0 # c3a - 125 1 1 0.000000 -1.558488680 5.181182774 9.020591928 0 0 0 # c3a - 126 1 1 0.000000 -1.579594657 5.683289547 10.355872307 0 0 0 # c3a - 127 1 1 0.000000 -1.504116692 4.782770364 11.458930011 0 0 0 # c3a - 128 1 1 0.000000 -1.188267597 7.540649649 11.923375360 0 0 0 # c3a - 129 1 1 0.000000 -1.465386679 6.680512022 13.026433065 0 0 0 # c3a - 130 1 1 0.000000 -1.331307508 7.164846049 14.361713444 0 0 0 # c3a - 131 1 1 0.000000 -1.535968603 6.284649731 15.464771148 0 0 0 # c3a - 132 1 1 0.000000 -0.388603129 8.812338649 15.929216497 0 0 0 # c3a - 133 1 1 0.000000 -0.916431250 8.078833914 17.032274201 0 0 0 # c3a - 134 1 1 0.000000 -0.640119683 8.498605985 18.367554580 0 0 0 # c3a - 135 1 1 0.000000 -1.105148501 7.723764117 19.470612285 0 0 0 # c3a - 136 1 1 0.000000 0.762891824 9.777074650 19.935057634 0 0 0 # c3a - 137 1 1 0.000000 0.035345631 9.241063214 21.038115338 0 0 0 # c3a - 138 1 1 0.000000 0.427196446 9.555721143 22.373395717 0 0 0 # c3a - 139 1 1 0.000000 -0.253275871 8.961087518 23.476453421 0 0 0 # c3a - 140 1 1 0.000000 2.154976803 10.341659087 23.940898771 0 0 0 # c3a - 141 1 1 0.000000 1.297997320 10.054922470 25.043956475 0 0 0 # c3a - 142 1 1 0.000000 1.767532537 10.234068649 26.379236854 0 0 0 # c3a - 143 1 1 0.000000 0.937353920 9.877087996 27.482294558 0 0 0 # c3a - 144 1 1 0.000000 3.653169092 10.451550141 27.946739907 0 0 0 # c3a - 145 1 1 0.000000 2.749545036 10.441788605 29.049797612 0 0 0 # c3a - 146 1 1 0.000000 3.251405088 10.468116573 30.385077991 0 0 0 # c3a - 147 1 1 0.000000 2.351719783 10.383275098 31.488135695 0 0 0 # c3a - 148 1 1 0.000000 -7.900564551 10.096131759 31.952581044 1 0 0 # c3a - 149 1 1 0.000000 -8.763538353 10.364288319 33.055638748 1 0 0 # c3a - 150 1 1 0.000000 -8.277835781 10.235254657 34.390919127 1 0 0 # c3a - 151 1 1 0.000000 -9.160113449 10.430748491 35.493976832 1 0 0 # c3a - 152 1 1 0.000000 -6.620625899 9.309739222 35.958422181 1 0 0 # c3a - 153 1 1 0.000000 -7.359581645 9.829908548 37.061479885 1 0 0 # c3a - 154 1 1 0.000000 -6.936957973 9.557978583 38.396760264 1 0 0 # c3a - 155 1 1 0.000000 -7.716595350 10.014921997 39.499817968 1 0 0 # c3a - 156 1 1 0.000000 -5.643963744 8.168342179 39.964263318 1 0 0 # c3a - 157 1 1 0.000000 -6.187514431 8.890273182 41.067321022 1 0 0 # c3a - 158 1 1 0.000000 -5.868797323 8.501716778 42.402601401 1 0 0 # c3a - 159 1 1 0.000000 -6.470477346 9.175966637 43.505659105 1 0 0 # c3a - 160 1 1 0.000000 3.355815518 0.802857691 0.312241631 0 0 0 # c3a - 161 1 1 0.000000 0.680528117 1.543462929 0.776686980 0 0 0 # c3a - 162 1 1 0.000000 1.487149310 1.136039351 1.879744684 0 0 0 # c3a - 163 1 1 0.000000 1.029536513 1.343758395 3.215025063 0 0 0 # c3a - 164 1 1 0.000000 1.867233168 1.004795218 4.318082767 0 0 0 # c3a - 165 1 1 0.000000 -0.451437152 2.531041183 4.782528116 0 0 0 # c3a - 166 1 1 0.000000 0.191127751 1.895634174 5.885585821 0 0 0 # c3a - 167 1 1 0.000000 -0.180603584 2.233824191 7.220866200 0 0 0 # c3a - 168 1 1 0.000000 0.512555674 1.654029430 8.323923904 0 0 0 # c3a - 169 1 1 0.000000 -1.225501839 3.818472749 8.788369253 0 0 0 # c3a - 170 1 1 0.000000 -0.809068370 3.016465961 9.891426958 0 0 0 # c3a - 171 1 1 0.000000 -1.059007045 3.452456021 11.226707336 0 0 0 # c3a - 172 1 1 0.000000 -0.577348008 2.687840893 12.329765041 0 0 0 # c3a - 173 1 1 0.000000 -1.566887233 5.281384978 12.794210390 0 0 0 # c3a - 174 1 1 0.000000 -1.416814858 4.390256477 13.897268094 0 0 0 # c3a - 175 1 1 0.000000 -1.520815484 4.881927651 15.232548473 0 0 0 # c3a - 176 1 1 0.000000 -1.297187460 4.006357991 16.335606178 0 0 0 # c3a - 177 1 1 0.000000 -1.442613713 6.778452868 16.800051527 0 0 0 # c3a - 178 1 1 0.000000 -1.573400210 5.884290347 17.903109231 0 0 0 # c3a - 179 1 1 0.000000 -1.521415781 6.384144618 19.238389610 0 0 0 # c3a - 180 1 1 0.000000 -1.577422411 5.482205053 20.341447314 0 0 0 # c3a - 181 1 1 0.000000 -0.864686753 8.165051802 20.805892664 0 0 0 # c3a - 182 1 1 0.000000 -1.263697460 7.354236054 21.908950368 0 0 0 # c3a - 183 1 1 0.000000 -1.060749944 7.813984876 23.244230747 0 0 0 # c3a - 184 1 1 0.000000 -1.390980694 6.972807502 24.347288451 0 0 0 # c3a - 185 1 1 0.000000 0.111062869 9.307229044 24.811733800 0 0 0 # c3a - 186 1 1 0.000000 -0.517625520 8.658089127 25.914791505 0 0 0 # c3a - 187 1 1 0.000000 -0.183320712 9.033318350 27.250071884 0 0 0 # c3a - 188 1 1 0.000000 -0.755873557 8.334165318 28.353129588 0 0 0 # c3a - 189 1 1 0.000000 1.390372617 10.094644275 28.817574937 0 0 0 # c3a - 190 1 1 0.000000 0.592741145 9.669890513 29.920632641 0 0 0 # c3a - 191 1 1 0.000000 1.026107644 9.924351024 31.255913020 0 0 0 # c3a - 192 1 1 0.000000 0.266544315 9.434764187 32.358970725 0 0 0 # c3a - 193 1 1 0.000000 2.849654452 10.451229051 32.823416074 0 0 0 # c3a - 194 1 1 0.000000 1.960135286 10.291894887 33.926473778 0 0 0 # c3a - 195 1 1 0.000000 2.450697997 10.401004464 35.261754157 0 0 0 # c3a - 196 1 1 0.000000 1.577501988 10.168280482 36.364811861 0 0 0 # c3a - 197 1 1 0.000000 -8.665365912 10.342535409 36.829257211 1 0 0 # c3a - 198 1 1 0.000000 3.452459449 10.464013360 37.932314915 0 0 0 # c3a - 199 1 1 0.000000 -9.060472560 10.417231446 39.267595294 1 0 0 # c3a - 200 1 1 0.000000 3.050354070 10.463852676 40.370652998 0 0 0 # c3a - 201 1 1 0.000000 -7.272830153 9.779063726 40.835098347 1 0 0 # c3a - 202 1 1 0.000000 -8.087752714 10.169618385 41.938156052 1 0 0 # c3a - 203 1 1 0.000000 -7.625917619 9.971464358 43.273436431 1 0 0 # c3a - 204 1 1 0.000000 -8.470484684 10.292926945 44.376494135 1 0 0 # c3a - 205 1 1 0.000000 -6.120564537 8.815248326 44.840939484 1 0 0 # c3a - 206 1 1 0.000000 -6.776209222 9.437150062 45.943997188 1 0 0 # c3a - 207 1 1 0.000000 -6.397522717 9.106766641 47.279277567 1 0 0 # c3a - 208 1 1 0.000000 -7.102593865 9.672015611 48.382335272 1 0 0 # c3a - 209 1 1 0.000000 -5.752912062 8.337368675 49.949838325 1 0 0 # c3a - 210 1 1 0.000000 -5.991418908 8.661101970 52.388176408 1 0 0 # c3a - 211 1 1 0.000000 4.739140381 1.035819433 0.080018956 0 0 0 # c3a - 212 1 1 0.000000 5.569318998 1.392800086 1.183076660 0 0 0 # c3a - 213 1 1 0.000000 2.853503826 0.818337941 1.647522009 0 0 0 # c3a - 214 1 1 0.000000 3.757127882 0.828099478 2.750579714 0 0 0 # c3a - 215 1 1 0.000000 3.255267830 0.801771509 4.085860093 0 0 0 # c3a - 216 1 1 0.000000 4.154953135 0.886612984 5.188917797 0 0 0 # c3a - 217 1 1 0.000000 1.393937470 1.173756323 5.653363146 0 0 0 # c3a - 218 1 1 0.000000 2.256911271 0.905599763 6.756420851 0 0 0 # c3a - 219 1 1 0.000000 1.771208700 1.034633426 8.091701229 0 0 0 # c3a - 220 1 1 0.000000 2.653486367 0.839139591 9.194758934 0 0 0 # c3a - 221 1 1 0.000000 0.113998817 1.960148860 9.659204283 0 0 0 # c3a - 222 1 1 0.000000 0.852954563 1.439979535 10.762261987 0 0 0 # c3a - 223 1 1 0.000000 0.430330891 1.711909499 12.097542366 0 0 0 # c3a - 224 1 1 0.000000 1.209968268 1.254966086 13.200600071 0 0 0 # c3a - 225 1 1 0.000000 -0.862663338 3.101545903 13.665045420 0 0 0 # c3a - 226 1 1 0.000000 -0.319112651 2.379614901 14.768103124 0 0 0 # c3a - 227 1 1 0.000000 -0.637829759 2.768171305 16.103383503 0 0 0 # c3a - 228 1 1 0.000000 -0.036149736 2.093921445 17.206441207 0 0 0 # c3a - 229 1 1 0.000000 -1.441698304 4.487682507 17.670886556 0 0 0 # c3a - 230 1 1 0.000000 -1.146062526 3.633732152 18.773944261 0 0 0 # c3a - 231 1 1 0.000000 -1.330083323 4.101378407 20.109224640 0 0 0 # c3a - 232 1 1 0.000000 -0.964486105 3.274958178 21.212282344 0 0 0 # c3a - 233 1 1 0.000000 -1.567168263 5.984650598 21.676727693 0 0 0 # c3a - 234 1 1 0.000000 -1.548007363 5.081176978 22.779785398 0 0 0 # c3a - 235 1 1 0.000000 -1.579554475 5.582736001 24.115065776 0 0 0 # c3a - 236 1 1 0.000000 -1.485358670 4.683981934 25.218123481 0 0 0 # c3a - 237 1 1 0.000000 -1.226952159 7.447835200 25.682568830 0 0 0 # c3a - 238 1 1 0.000000 -1.486117180 6.582118610 26.785626534 0 0 0 # c3a - 239 1 1 0.000000 -1.362142989 7.069137166 28.120906913 0 0 0 # c3a - 240 1 1 0.000000 -1.548448408 6.184873623 29.223964618 0 0 0 # c3a - 241 1 1 0.000000 -0.453916653 8.735884998 29.688409967 0 0 0 # c3a - 242 1 1 0.000000 -0.966370893 7.991558205 30.791467671 0 0 0 # c3a - 243 1 1 0.000000 -0.698851958 8.416987745 32.126748050 0 0 0 # c3a - 244 1 1 0.000000 -1.147660519 7.632639227 33.229805754 0 0 0 # c3a - 245 1 1 0.000000 0.677258967 9.724367620 33.694251104 0 0 0 # c3a - 246 1 1 0.000000 -0.038978723 9.173336501 34.797308808 0 0 0 # c3a - 247 1 1 0.000000 0.346241223 9.496078297 36.132589187 0 0 0 # c3a - 248 1 1 0.000000 -0.321713217 8.887416988 37.235646891 0 0 0 # c3a - 249 1 1 0.000000 2.057297196 10.317790455 37.700092240 0 0 0 # c3a - 250 1 1 0.000000 1.206468378 10.013287508 38.803149945 0 0 0 # c3a - 251 1 1 0.000000 1.672175066 10.202163009 40.138430324 0 0 0 # c3a - 252 1 1 0.000000 0.849602653 9.827988788 41.241488028 0 0 0 # c3a - 253 1 1 0.000000 3.552879098 10.458825742 41.705933377 0 0 0 # c3a - 254 1 1 0.000000 2.649653682 10.430267551 42.808991081 0 0 0 # c3a - 255 1 1 0.000000 3.150857400 10.467030392 44.144271460 0 0 0 # c3a - 256 1 1 0.000000 2.253131828 10.363490451 45.247329165 0 0 0 # c3a - 257 1 1 0.000000 -7.993776392 10.133848731 45.711774514 1 0 0 # c3a - 258 1 1 0.000000 -8.862142089 10.383994167 46.814832218 1 0 0 # c3a - 259 1 1 0.000000 -8.373860250 10.265092864 48.150112597 1 0 0 # c3a - 260 1 1 0.000000 -9.260013979 10.442189707 49.253170301 1 0 0 # c3a - 261 1 1 0.000000 -6.697754833 9.374253909 49.717615651 1 0 0 # c3a - 262 1 1 0.000000 -7.447372126 9.878937609 50.820673355 1 0 0 # c3a - 263 1 1 0.000000 -7.019182756 9.615858652 52.155953734 1 0 0 # c3a - 264 1 1 0.000000 6.689993630 2.236569732 0.950853986 0 0 0 # c3a - 265 1 1 0.000000 7.262546475 2.935722764 2.053911690 0 0 0 # c3a - 266 1 1 0.000000 5.116300301 1.175243807 2.518357039 0 0 0 # c3a - 267 1 1 0.000000 5.913931773 1.599997569 3.621414743 0 0 0 # c3a - 268 1 1 0.000000 5.480565274 1.345537058 4.956695122 0 0 0 # c3a - 269 1 1 0.000000 6.240128603 1.835123895 6.059752827 0 0 0 # c3a - 270 1 1 0.000000 3.657018466 0.818659032 6.524198176 0 0 0 # c3a - 271 1 1 0.000000 4.546537632 0.977993195 7.627255880 0 0 0 # c3a - 272 1 1 0.000000 4.055974921 0.868883618 8.962536259 0 0 0 # c3a - 273 1 1 0.000000 4.929170930 1.101607601 10.065593964 0 0 0 # c3a - 274 1 1 0.000000 2.158738830 0.927352673 10.530039313 0 0 0 # c3a - 275 1 1 0.000000 3.054213469 0.805874722 11.633097017 0 0 0 # c3a - 276 1 1 0.000000 2.553845478 0.852656636 12.968377396 0 0 0 # c3a - 277 1 1 0.000000 3.456318848 0.806035406 14.071435100 0 0 0 # c3a - 278 1 1 0.000000 0.766203071 1.490824356 14.535880449 0 0 0 # c3a - 279 1 1 0.000000 1.581125632 1.100269697 15.638938154 0 0 0 # c3a - 280 1 1 0.000000 1.119290537 1.298423724 16.974218533 0 0 0 # c3a - 281 1 1 0.000000 1.963857602 0.976961137 18.077276237 0 0 0 # c3a - 282 1 1 0.000000 -0.386062545 2.454639756 18.541721586 0 0 0 # c3a - 283 1 1 0.000000 0.269582140 1.832738021 19.644779291 0 0 0 # c3a - 284 1 1 0.000000 -0.109104364 2.163121441 20.980059669 0 0 0 # c3a - 285 1 1 0.000000 0.595966783 1.597872471 22.083117374 0 0 0 # c3a - 286 1 1 0.000000 -1.186743111 3.725689247 22.547562723 0 0 0 # c3a - 287 1 1 0.000000 -0.753715020 2.932519407 23.650620427 0 0 0 # c3a - 288 1 1 0.000000 -1.012669830 3.363215449 24.985900806 0 0 0 # c3a - 289 1 1 0.000000 -0.515208174 2.608786113 26.088958511 0 0 0 # c3a - 290 1 1 0.000000 -1.558488680 5.181182774 26.553403860 0 0 0 # c3a - 291 1 1 0.000000 -1.389909970 4.293369201 27.656461564 0 0 0 # c3a - 292 1 1 0.000000 -1.504116692 4.782770364 28.991741943 0 0 0 # c3a - 293 1 1 0.000000 -1.262321934 3.912042497 30.094799647 0 0 0 # c3a - 294 1 1 0.000000 -1.465386679 6.680512022 30.559244997 0 0 0 # c3a - 295 1 1 0.000000 -1.577542939 5.783822167 31.662302701 0 0 0 # c3a - 296 1 1 0.000000 -1.535968603 6.284649731 32.997583080 0 0 0 # c3a - 297 1 1 0.000000 -1.573199388 5.381740217 34.100640784 0 0 0 # c3a - 298 1 1 0.000000 -0.916431250 8.078833914 34.565086133 0 0 0 # c3a - 299 1 1 0.000000 -1.298487596 7.259892725 35.668143838 0 0 0 # c3a - 300 1 1 0.000000 -1.105148501 7.723764117 37.003424217 0 0 0 # c3a - 301 1 1 0.000000 -1.417808139 6.875898754 38.106481921 0 0 0 # c3a - 302 1 1 0.000000 0.035345631 9.241063214 38.570927270 0 0 0 # c3a - 303 1 1 0.000000 -0.579702153 8.578984709 39.673984974 0 0 0 # c3a - 304 1 1 0.000000 -0.253275871 8.961087518 41.009265353 0 0 0 # c3a - 305 1 1 0.000000 -0.811159799 8.250174552 42.112323058 0 0 0 # c3a - 306 1 1 0.000000 1.297997320 10.054922470 42.576768407 0 0 0 # c3a - 307 1 1 0.000000 0.509374944 9.613666909 43.679826111 0 0 0 # c3a - 308 1 1 0.000000 0.937353920 9.877087996 45.015106490 0 0 0 # c3a - 309 1 1 0.000000 0.188140218 9.371805352 46.118164194 0 0 0 # c3a - 310 1 1 0.000000 2.749545036 10.441788605 46.582609544 0 0 0 # c3a - 311 1 1 0.000000 1.863533128 10.263983591 47.685667248 0 0 0 # c3a - 312 1 1 0.000000 2.351719783 10.383275098 49.020947627 0 0 0 # c3a - 313 1 1 0.000000 1.483554284 10.132435732 50.124005331 0 0 0 # c3a - 314 1 1 0.000000 -8.763538353 10.364288319 50.588450680 1 0 0 # c3a - 315 1 1 0.000000 3.351953611 10.467110751 51.691508385 0 0 0 # c3a - 316 1 1 0.000000 -5.020509902 4.687769472 0.486408636 1 0 0 # c3a - 317 1 1 0.000000 -5.144484093 4.200750916 1.821689015 1 0 0 # c3a - 318 1 1 0.000000 -4.958178674 5.085014459 2.924746720 1 0 0 # c3a - 319 1 1 0.000000 6.960589571 2.534003084 3.389192069 0 0 0 # c3a - 320 1 1 0.000000 7.473043811 3.278329877 4.492249773 0 0 0 # c3a - 321 1 1 0.000000 7.205524876 2.852900337 5.827530152 0 0 0 # c3a - 322 1 1 0.000000 7.654333437 3.637248855 6.930587856 0 0 0 # c3a - 323 1 1 0.000000 5.829413951 1.545520462 7.395033206 0 0 0 # c3a - 324 1 1 0.000000 6.545651641 2.096551581 8.498090910 0 0 0 # c3a - 325 1 1 0.000000 6.160431695 1.773809785 9.833371289 0 0 0 # c3a - 326 1 1 0.000000 6.828386135 2.382471094 10.936428993 0 0 0 # c3a - 327 1 1 0.000000 4.449375722 0.952097627 11.400874342 0 0 0 # c3a - 328 1 1 0.000000 5.300204540 1.256600574 12.503932047 0 0 0 # c3a - 329 1 1 0.000000 4.834497852 1.067725073 13.839212426 0 0 0 # c3a - 330 1 1 0.000000 5.657070265 1.441899295 14.942270130 0 0 0 # c3a - 331 1 1 0.000000 2.953793820 0.811062340 15.406715479 0 0 0 # c3a - 332 1 1 0.000000 3.857019236 0.839620532 16.509773184 0 0 0 # c3a - 333 1 1 0.000000 3.355815518 0.802857691 17.845053562 0 0 0 # c3a - 334 1 1 0.000000 4.253541090 0.906397631 18.948111267 0 0 0 # c3a - 335 1 1 0.000000 1.487149310 1.136039351 19.412556616 0 0 0 # c3a - 336 1 1 0.000000 2.355515007 0.885893915 20.515614320 0 0 0 # c3a - 337 1 1 0.000000 1.867233168 1.004795218 21.850894699 0 0 0 # c3a - 338 1 1 0.000000 2.753386897 0.827698375 22.953952404 0 0 0 # c3a - 339 1 1 0.000000 0.191127751 1.895634174 23.418397753 0 0 0 # c3a - 340 1 1 0.000000 0.940745044 1.390950474 24.521455457 0 0 0 # c3a - 341 1 1 0.000000 0.512555674 1.654029430 25.856735836 0 0 0 # c3a - 342 1 1 0.000000 1.301530456 1.213404289 26.959793540 0 0 0 # c3a - 343 1 1 0.000000 -0.809068370 3.016465961 27.424238889 0 0 0 # c3a - 344 1 1 0.000000 -0.250616448 2.305999091 28.527296594 0 0 0 # c3a - 345 1 1 0.000000 -0.577348008 2.687840893 29.862576973 0 0 0 # c3a - 346 1 1 0.000000 0.038228722 2.026254155 30.965634677 0 0 0 # c3a - 347 1 1 0.000000 -1.416814858 4.390256477 31.430080026 0 0 0 # c3a - 348 1 1 0.000000 -1.103477693 3.542641267 32.533137731 0 0 0 # c3a - 349 1 1 0.000000 -1.297187460 4.006357991 33.868418109 0 0 0 # c3a - 350 1 1 0.000000 -0.914476725 3.187722409 34.971475814 0 0 0 # c3a - 351 1 1 0.000000 -1.573400210 5.884290347 35.435921163 0 0 0 # c3a - 352 1 1 0.000000 -1.535447819 4.981410876 36.538978867 0 0 0 # c3a - 353 1 1 0.000000 -1.577422411 5.482205053 37.874259246 0 0 0 # c3a - 354 1 1 0.000000 -1.464549539 4.585605121 38.977316951 0 0 0 # c3a - 355 1 1 0.000000 -1.263697460 7.354236054 39.441762300 0 0 0 # c3a - 356 1 1 0.000000 -1.504796242 6.483315220 40.544820004 0 0 0 # c3a - 357 1 1 0.000000 -1.390980694 6.972807502 41.880100383 0 0 0 # c3a - 358 1 1 0.000000 -1.558849796 6.084859482 42.983158087 0 0 0 # c3a - 359 1 1 0.000000 -0.517625520 8.658089127 43.447603437 0 0 0 # c3a - 360 1 1 0.000000 -1.014484066 7.903262454 44.550661141 0 0 0 # c3a - 361 1 1 0.000000 -0.755873557 8.334165318 45.885941520 0 0 0 # c3a - 362 1 1 0.000000 -1.188267597 7.540649649 46.988999224 0 0 0 # c3a - 363 1 1 0.000000 0.592741145 9.669890513 47.453444573 0 0 0 # c3a - 364 1 1 0.000000 -0.111878022 9.104078220 48.556502278 0 0 0 # c3a - 365 1 1 0.000000 0.266544315 9.434764187 49.891782657 0 0 0 # c3a - 366 1 1 0.000000 -0.388603129 8.812338649 50.994840361 0 0 0 # c3a - 367 1 1 0.000000 1.960135286 10.291894887 51.459285710 0 0 0 # c3a - 368 1 1 0.000000 1.115825408 9.969757412 52.562343414 0 0 0 # c3a - 369 1 1 0.000000 -4.948138402 6.088705308 0.254185962 1 0 0 # c3a - 370 1 1 0.000000 -5.116717112 6.976518881 1.357243666 1 0 0 # c3a - 371 1 1 0.000000 -5.002510390 6.487117718 2.692524045 1 0 0 # c3a - 372 1 1 0.000000 -5.244305148 7.357845585 3.795581749 1 0 0 # c3a - 373 1 1 0.000000 -5.041240403 4.589376060 4.260027099 1 0 0 # c3a - 374 1 1 0.000000 -4.929084143 5.486065915 5.363084803 1 0 0 # c3a - 375 1 1 0.000000 -4.970658479 4.985238351 6.698365182 1 0 0 # c3a - 376 1 1 0.000000 -4.933427694 5.888147866 7.801422886 1 0 0 # c3a - 377 1 1 0.000000 7.423104168 3.191054168 8.265868235 0 0 0 # c3a - 378 1 1 0.000000 -5.208139486 4.009995357 9.368925940 1 0 0 # c3a - 379 1 1 0.000000 7.611821419 3.546123965 10.704206319 0 0 0 # c3a - 380 1 1 0.000000 -5.088818943 4.393989328 11.807264023 1 0 0 # c3a - 381 1 1 0.000000 6.471327287 2.028824868 12.271709372 0 0 0 # c3a - 382 1 1 0.000000 7.086375071 2.690903373 13.374767076 0 0 0 # c3a - 383 1 1 0.000000 6.759948789 2.308800565 14.710047455 0 0 0 # c3a - 384 1 1 0.000000 7.317832717 3.019713530 15.813105160 0 0 0 # c3a - 385 1 1 0.000000 5.208675598 1.214965613 16.277550509 0 0 0 # c3a - 386 1 1 0.000000 5.997297974 1.656221173 17.380608213 0 0 0 # c3a - 387 1 1 0.000000 5.569318998 1.392800086 18.715888592 0 0 0 # c3a - 388 1 1 0.000000 6.318532700 1.898082730 19.818946296 0 0 0 # c3a - 389 1 1 0.000000 3.757127882 0.828099478 20.283391646 0 0 0 # c3a - 390 1 1 0.000000 4.643139790 1.005904491 21.386449350 0 0 0 # c3a - 391 1 1 0.000000 4.154953135 0.886612984 22.721729729 0 0 0 # c3a - 392 1 1 0.000000 5.023118634 1.137452350 23.824787433 0 0 0 # c3a - 393 1 1 0.000000 2.256911271 0.905599763 24.289232782 0 0 0 # c3a - 394 1 1 0.000000 3.154719307 0.802777331 25.392290487 0 0 0 # c3a - 395 1 1 0.000000 2.653486367 0.839139591 26.727570866 0 0 0 # c3a - 396 1 1 0.000000 3.556734319 0.811303280 27.830628570 0 0 0 # c3a - 397 1 1 0.000000 0.852954563 1.439979535 28.295073919 0 0 0 # c3a - 398 1 1 0.000000 1.675825759 1.066462844 29.398131624 0 0 0 # c3a - 399 1 1 0.000000 1.209968268 1.254966086 30.733412002 0 0 0 # c3a - 400 1 1 0.000000 2.061040178 0.951143231 31.836469707 0 0 0 # c3a - 401 1 1 0.000000 -0.319112651 2.379614901 32.300915056 0 0 0 # c3a - 402 1 1 0.000000 0.349328026 1.771487625 33.403972760 0 0 0 # c3a - 403 1 1 0.000000 -0.036149736 2.093921445 34.739253139 0 0 0 # c3a - 404 1 1 0.000000 0.680528117 1.543462929 35.842310844 0 0 0 # c3a - 405 1 1 0.000000 -1.146062526 3.633732152 36.306756193 0 0 0 # c3a - 406 1 1 0.000000 -0.696627246 2.849742579 37.409813897 0 0 0 # c3a - 407 1 1 0.000000 -0.964486105 3.274958178 38.745094276 0 0 0 # c3a - 408 1 1 0.000000 -0.451437152 2.531041183 39.848151980 0 0 0 # c3a - 409 1 1 0.000000 -1.548007363 5.081176978 40.312597329 0 0 0 # c3a - 410 1 1 0.000000 -1.360995287 4.197062616 41.415655034 0 0 0 # c3a - 411 1 1 0.000000 -1.485358670 4.683981934 42.750935413 0 0 0 # c3a - 412 1 1 0.000000 -1.225501839 3.818472749 43.853993117 0 0 0 # c3a - 413 1 1 0.000000 -1.486117180 6.582118610 44.318438466 0 0 0 # c3a - 414 1 1 0.000000 -1.579594657 5.683289547 45.421496171 0 0 0 # c3a - 415 1 1 0.000000 -1.548448408 6.184873623 46.756776550 0 0 0 # c3a - 416 1 1 0.000000 -1.566887233 5.281384978 47.859834254 0 0 0 # c3a - 417 1 1 0.000000 -0.966370893 7.991558205 48.324279603 0 0 0 # c3a - 418 1 1 0.000000 -1.331307508 7.164846049 49.427337307 0 0 0 # c3a - 419 1 1 0.000000 -1.147660519 7.632639227 50.762617686 0 0 0 # c3a - 420 1 1 0.000000 -1.442613713 6.778452868 51.865675391 0 0 0 # c3a - 421 1 1 0.000000 -0.038978723 9.173336501 52.330120740 0 0 0 # c3a - 422 1 1 0.000000 -5.089812224 6.879631605 5.130862128 1 0 0 # c3a - 423 1 1 0.000000 -5.403149389 7.727246815 6.233919833 1 0 0 # c3a - 424 1 1 0.000000 -5.209439622 7.263530091 7.569200212 1 0 0 # c3a - 425 1 1 0.000000 -4.933226872 5.385597736 9.136703265 1 0 0 # c3a - 426 1 1 0.000000 -4.971179263 6.288477206 10.239760969 1 0 0 # c3a - 427 1 1 0.000000 -4.929204671 5.787683029 11.575041348 1 0 0 # c3a - 428 1 1 0.000000 -5.042077543 6.684282961 12.678099053 1 0 0 # c3a - 429 1 1 0.000000 -5.242929622 3.915652028 13.142544402 1 0 0 # c3a - 430 1 1 0.000000 -5.001830840 4.786572863 14.245602106 1 0 0 # c3a - 431 1 1 0.000000 -5.115646388 4.297080580 15.580882485 1 0 0 # c3a - 432 1 1 0.000000 -4.947777286 5.185028600 16.683940189 1 0 0 # c3a - 433 1 1 0.000000 7.024298438 2.611798955 17.148385539 0 0 0 # c3a - 434 1 1 0.000000 7.521156984 3.366625629 18.251443243 0 0 0 # c3a - 435 1 1 0.000000 7.262546475 2.935722764 19.586723622 0 0 0 # c3a - 436 1 1 0.000000 -5.318359485 3.729238433 20.689781326 1 0 0 # c3a - 437 1 1 0.000000 5.913931773 1.599997569 21.154226675 0 0 0 # c3a - 438 1 1 0.000000 6.618550940 2.165809862 22.257284380 0 0 0 # c3a - 439 1 1 0.000000 6.240128603 1.835123895 23.592564759 0 0 0 # c3a - 440 1 1 0.000000 6.895276047 2.457549433 24.695622463 0 0 0 # c3a - 441 1 1 0.000000 4.546537632 0.977993195 25.160067812 0 0 0 # c3a - 442 1 1 0.000000 5.390847510 1.300130670 26.263125517 0 0 0 # c3a - 443 1 1 0.000000 4.929170930 1.101607601 27.598405895 0 0 0 # c3a - 444 1 1 0.000000 5.743781094 1.492813433 28.701463600 0 0 0 # c3a - 445 1 1 0.000000 3.054213469 0.805874722 29.165908949 0 0 0 # c3a - 446 1 1 0.000000 3.956649290 0.853217207 30.268966653 0 0 0 # c3a - 447 1 1 0.000000 3.456318848 0.806035406 31.604247032 0 0 0 # c3a - 448 1 1 0.000000 4.351696115 0.928228995 32.707304737 0 0 0 # c3a - 449 1 1 0.000000 1.581125632 1.100269697 33.171750086 0 0 0 # c3a - 450 1 1 0.000000 2.454507359 0.868243660 34.274807790 0 0 0 # c3a - 451 1 1 0.000000 1.963857602 0.976961137 35.610088169 0 0 0 # c3a - 452 1 1 0.000000 2.853503826 0.818337941 36.713145873 0 0 0 # c3a - 453 1 1 0.000000 0.269582140 1.832738021 37.177591222 0 0 0 # c3a - 454 1 1 0.000000 1.029536513 1.343758395 38.280648927 0 0 0 # c3a - 455 1 1 0.000000 0.595966783 1.597872471 39.615929306 0 0 0 # c3a - 456 1 1 0.000000 1.393937470 1.173756323 40.718987010 0 0 0 # c3a - 457 1 1 0.000000 -0.753715020 2.932519407 41.183432359 0 0 0 # c3a - 458 1 1 0.000000 -0.180603584 2.233824191 42.286490064 0 0 0 # c3a - 459 1 1 0.000000 -0.515208174 2.608786113 43.621770442 0 0 0 # c3a - 460 1 1 0.000000 0.113998817 1.960148860 44.724828147 0 0 0 # c3a - 461 1 1 0.000000 -1.389909970 4.293369201 45.189273496 0 0 0 # c3a - 462 1 1 0.000000 -1.059007045 3.452456021 46.292331200 0 0 0 # c3a - 463 1 1 0.000000 -1.262321934 3.912042497 47.627611579 0 0 0 # c3a - 464 1 1 0.000000 -0.862663338 3.101545903 48.730669284 0 0 0 # c3a - 465 1 1 0.000000 -1.577542939 5.783822167 49.195114633 0 0 0 # c3a - 466 1 1 0.000000 -1.520815484 4.881927651 50.298172337 0 0 0 # c3a - 467 1 1 0.000000 -1.573199388 5.381740217 51.633452716 0 0 0 # c3a - 468 1 1 0.000000 -5.360564556 7.636155930 10.007538295 1 0 0 # c3a - 469 1 1 0.000000 -5.542140977 7.994929905 12.445876378 1 0 0 # c3a - 470 1 1 0.000000 -4.958619719 6.188711104 14.013379432 1 0 0 # c3a - 471 1 1 0.000000 -5.145631795 7.072825466 15.116437136 1 0 0 # c3a - 472 1 1 0.000000 -5.021268412 6.585906148 16.451717515 1 0 0 # c3a - 473 1 1 0.000000 -5.281125243 7.451415333 17.554775219 1 0 0 # c3a - 474 1 1 0.000000 -5.020509902 4.687769472 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6.395610049 1.962659038 33.578139766 0 0 0 # c3a - 490 1 1 0.000000 3.857019236 0.839620532 34.042585115 0 0 0 # c3a - 491 1 1 0.000000 4.739140381 1.035819433 35.145642820 0 0 0 # c3a - 492 1 1 0.000000 4.253541090 0.906397631 36.480923199 0 0 0 # c3a - 493 1 1 0.000000 5.116300301 1.175243807 37.583980903 0 0 0 # c3a - 494 1 1 0.000000 2.355515007 0.885893915 38.048426252 0 0 0 # c3a - 495 1 1 0.000000 3.255267830 0.801771509 39.151483957 0 0 0 # c3a - 496 1 1 0.000000 2.753386897 0.827698375 40.486764335 0 0 0 # c3a - 497 1 1 0.000000 3.657018466 0.818659032 41.589822040 0 0 0 # c3a - 498 1 1 0.000000 0.940745044 1.390950474 42.054267389 0 0 0 # c3a - 499 1 1 0.000000 1.771208700 1.034633426 43.157325093 0 0 0 # c3a - 500 1 1 0.000000 1.301530456 1.213404289 44.492605472 0 0 0 # c3a - 501 1 1 0.000000 2.158738830 0.927352673 45.595663177 0 0 0 # c3a - 502 1 1 0.000000 -0.250616448 2.305999091 46.060108526 0 0 0 # c3a - 503 1 1 0.000000 0.430330891 1.711909499 47.163166230 0 0 0 # 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4.393989328 29.340075955 1 0 0 # c3a - 519 1 1 0.000000 -4.939458819 5.285237484 30.443133659 1 0 0 # c3a - 520 1 1 0.000000 7.086375071 2.690903373 30.907579008 0 0 0 # c3a - 521 1 1 0.000000 7.567422862 3.455903206 32.010636713 0 0 0 # c3a - 522 1 1 0.000000 7.317832717 3.019713530 33.345917092 0 0 0 # c3a - 523 1 1 0.000000 -5.279674923 3.822052882 34.448974796 1 0 0 # c3a - 524 1 1 0.000000 5.997297974 1.656221173 34.913420145 0 0 0 # c3a - 525 1 1 0.000000 6.689993630 2.236569732 36.016477849 0 0 0 # c3a - 526 1 1 0.000000 6.318532700 1.898082730 37.351758228 0 0 0 # c3a - 527 1 1 0.000000 6.960589571 2.534003084 38.454815933 0 0 0 # c3a - 528 1 1 0.000000 4.643139790 1.005904491 38.919261282 0 0 0 # c3a - 529 1 1 0.000000 5.480565274 1.345537058 40.022318986 0 0 0 # c3a - 530 1 1 0.000000 5.023118634 1.137452350 41.357599365 0 0 0 # c3a - 531 1 1 0.000000 5.829413951 1.545520462 42.460657069 0 0 0 # c3a - 532 1 1 0.000000 3.154719307 0.802777331 42.925102419 0 0 0 # c3a - 533 1 1 0.000000 4.055974921 0.868883618 44.028160123 0 0 0 # c3a - 534 1 1 0.000000 3.556734319 0.811303280 45.363440502 0 0 0 # c3a - 535 1 1 0.000000 4.449375722 0.952097627 46.466498206 0 0 0 # c3a - 536 1 1 0.000000 1.675825759 1.066462844 46.930943555 0 0 0 # c3a - 537 1 1 0.000000 2.553845478 0.852656636 48.034001260 0 0 0 # c3a - 538 1 1 0.000000 2.061040178 0.951143231 49.369281639 0 0 0 # c3a - 539 1 1 0.000000 2.953793820 0.811062340 50.472339343 0 0 0 # c3a - 540 1 1 0.000000 0.349328026 1.771487625 50.936784692 0 0 0 # c3a - 541 1 1 0.000000 1.119290537 1.298423724 52.039842397 0 0 0 # c3a - 542 1 1 0.000000 -5.403149389 7.727246815 23.766731765 1 0 0 # c3a - 543 1 1 0.000000 -4.971179263 6.288477206 27.772572901 1 0 0 # c3a - 544 1 1 0.000000 -5.176543759 7.168509675 28.875630606 1 0 0 # c3a - 545 1 1 0.000000 -5.042077543 6.684282961 30.210910985 1 0 0 # c3a - 546 1 1 0.000000 -5.319883971 7.544198835 31.313968689 1 0 0 # c3a - 547 1 1 0.000000 -5.001830840 4.786572863 31.778414038 1 0 0 # c3a - 548 1 1 0.000000 -4.927072607 5.687152081 32.881471742 1 0 0 # c3a - 549 1 1 0.000000 -4.947777286 5.185028600 34.216752121 1 0 0 # c3a - 550 1 1 0.000000 -4.948138402 6.088705308 35.319809826 1 0 0 # c3a - 551 1 1 0.000000 7.521156984 3.366625629 35.784255175 0 0 0 # c3a - 552 1 1 0.000000 -5.144484093 4.200750916 36.887312879 1 0 0 # c3a - 553 1 1 0.000000 -5.318359485 3.729238433 38.222593258 1 0 0 # c3a - 554 1 1 0.000000 -5.041240403 4.589376060 39.325650962 1 0 0 # c3a - 555 1 1 0.000000 6.618550940 2.165809862 39.790096312 0 0 0 # c3a - 556 1 1 0.000000 7.205524876 2.852900337 40.893154016 0 0 0 # c3a - 557 1 1 0.000000 6.895276047 2.457549433 42.228434395 0 0 0 # c3a - 558 1 1 0.000000 7.423104168 3.191054168 43.331492099 0 0 0 # c3a - 559 1 1 0.000000 5.390847510 1.300130670 43.795937448 0 0 0 # c3a - 560 1 1 0.000000 6.160431695 1.773809785 44.898995153 0 0 0 # c3a - 561 1 1 0.000000 5.743781094 1.492813433 46.234275532 0 0 0 # c3a - 562 1 1 0.000000 6.471327287 2.028824868 47.337333236 0 0 0 # c3a - 563 1 1 0.000000 3.956649290 0.853217207 47.801778585 0 0 0 # c3a - 564 1 1 0.000000 4.834497852 1.067725073 48.904836290 0 0 0 # c3a - 565 1 1 0.000000 4.351696115 0.928228995 50.240116668 0 0 0 # c3a - 566 1 1 0.000000 5.208675598 1.214965613 51.343174373 0 0 0 # c3a - 567 1 1 0.000000 2.454507359 0.868243660 51.807619722 0 0 0 # c3a - 568 1 1 0.000000 -5.145631795 7.072825466 32.649249068 1 0 0 # c3a - 569 1 1 0.000000 -5.493957252 7.906672634 33.752306772 1 0 0 # c3a - 570 1 1 0.000000 -5.281125243 7.451415333 35.087587151 1 0 0 # c3a - 571 1 1 0.000000 -4.927032425 5.586598535 36.655090205 1 0 0 # c3a - 572 1 1 0.000000 -5.002510390 6.487117718 37.758147909 1 0 0 # c3a - 573 1 1 0.000000 -4.939739849 5.988503105 39.093428288 1 0 0 # c3a - 574 1 1 0.000000 -5.089812224 6.879631605 40.196485992 1 0 0 # c3a - 575 1 1 0.000000 -5.175319574 4.105042033 40.660931341 1 0 0 # c3a - 576 1 1 0.000000 -4.970658479 4.985238351 41.763989046 1 0 0 # c3a - 577 1 1 0.000000 -5.064013369 4.491435214 43.099269425 1 0 0 # c3a - 578 1 1 0.000000 -4.933226872 5.385597736 44.202327129 1 0 0 # c3a - 579 1 1 0.000000 7.146792601 2.771282097 44.666772478 0 0 0 # c3a - 580 1 1 0.000000 7.611821419 3.546123965 45.769830182 0 0 0 # c3a - 581 1 1 0.000000 7.371359671 3.104836280 47.105110561 0 0 0 # c3a - 582 1 1 0.000000 -5.242929622 3.915652028 48.208168266 1 0 0 # c3a - 583 1 1 0.000000 6.079476472 1.714166939 48.672613615 0 0 0 # c3a - 584 1 1 0.000000 6.759948789 2.308800565 49.775671319 0 0 0 # c3a - 585 1 1 0.000000 6.395610049 1.962659038 51.110951698 0 0 0 # c3a - 586 1 1 0.000000 7.024298438 2.611798955 52.214009402 0 0 0 # c3a - 587 1 1 0.000000 -5.447620037 7.817432061 37.525925234 1 0 0 # c3a - 588 1 1 0.000000 -4.985811598 6.387960431 41.531766371 1 0 0 # c3a - 589 1 1 0.000000 -5.209439622 7.263530091 42.634824075 1 0 0 # c3a - 590 1 1 0.000000 -5.064928778 6.782205575 43.970104454 1 0 0 # c3a - 591 1 1 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604 1 1 0.000000 -5.493957252 7.906672634 51.285118704 1 0 0 Bonds diff --git a/tools/msi2lmp/test/reference/cnt-hexagonal-class2b.data2 b/tools/msi2lmp/test/reference/cnt-hexagonal-class2b.data2 index 819a1db0e2..afb34894cd 100644 --- a/tools/msi2lmp/test/reference/cnt-hexagonal-class2b.data2 +++ b/tools/msi2lmp/test/reference/cnt-hexagonal-class2b.data2 @@ -1,4 +1,4 @@ -LAMMPS data file via write_data, version 31 Jan 2014-ICMS, timestep = 32 +LAMMPS data file via write_data, version 4 Mar 2014, timestep = 32 604 atoms 1 atom types @@ -20,15 +20,15 @@ Masses 1 12.0112 -Pair Coeffs # lj/class2/coul/cut +Pair Coeffs 1 0.064 4.01 -Bond Coeffs # class2 +Bond Coeffs 1 1.417 470.836 -627.618 1327.63 -Angle Coeffs # class2 +Angle Coeffs 1 118.9 61.0226 -34.9931 0 @@ -40,7 +40,7 @@ BondAngle Coeffs 1 28.8708 28.8708 1.417 1.417 -Dihedral Coeffs # class2 +Dihedral Coeffs 1 8.3667 0 1.1932 0 0 0 @@ -64,7 +64,7 @@ AngleTorsion Coeffs 1 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 -Improper Coeffs 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