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Create Example-Angula
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@ahenao
ahenao authored Apr 21, 2021
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Angle file from: quantum_1.cfg # configurations: 9999
6 6
central neighbor d(cond) dOO dH1O dH2O intra intra2 oriOH theor phior psior thecm phicm
*************Conf= 1
1 31 2.622374 2.622374 2.816130 3.082211 1.008321 1.009364 98.095810 -0.398747 12.006539 135.343460 -0.269858 167.818695
1 67 2.688409 2.688409 1.684464 3.055997 1.008321 1.018223 77.767166 0.558758 137.754135 37.417511 0.659655 86.282318
1 118 2.861425 2.861425 3.104640 1.910559 1.008321 0.932951 136.738510 0.680241 -18.405523 -146.554932 0.737400 -88.620644
1 134 2.803477 2.803477 3.714373 2.677863 1.008321 0.953593 22.752850 0.822965 157.151474 -159.168839 -0.485974 -56.050335
2 7 2.718288 2.718288 1.756639 3.098042 0.970420 0.943436 103.662300 0.397643 -151.131058 -124.011635 0.603759 97.527664
2 9 2.658906 2.658906 3.258785 3.298081 0.970420 0.982114 56.206863 0.714645 92.824646 130.351501 -0.854539 175.543579
2 31 2.673268 2.673268 3.088802 1.719270 0.970420 1.009364 132.509338 0.473928 -151.774673 -77.149315 0.567711 -83.661568
2 176 2.861629 2.861629 3.188884 2.961710 0.970420 0.995276 133.666245 -0.625062 172.326752 -81.948181 -0.100318 -9.212473
3 62 2.710981 2.710981 3.477438 3.127809 0.956388 1.007825 33.496574 0.707696 42.809139 51.204784 -0.802263 -30.213030
3 76 2.728502 2.728502 3.017879 1.771215 0.956388 0.928931 81.454926 0.183583 -111.877525 151.921356 0.673658 -80.972153
3 104 2.771281 2.771281 1.867646 2.871769 0.956388 0.943301 82.709274 0.543089 -9.202174 127.407639 0.807773 83.332138
3 118 3.319275 3.319275 3.885390 3.891107 0.956388 0.932951 67.503960 0.910296 125.902977 121.854309 -0.781396 -179.215439
4 11 3.286201 3.286201 3.609954 2.364196 0.967394 1.008515 158.640350 0.105890 -98.647308 -108.312325 0.667827 -98.037155
4 18 3.471657 3.471657 4.134957 3.352410 0.967394 0.958091 133.466888 -0.915320 151.980392 12.532981 -0.316855 -146.315674
4 70 2.706970 2.706970 1.851154 3.328413 0.967394 1.012571 84.860550 0.872206 42.041183 -164.044693 0.333471 72.504883
4 185 2.761789 2.761789 3.137076 3.428066 0.967394 0.909533 23.248526 0.753524 51.228600 -30.947905 -0.746837 158.218658
5 36 2.908791 2.908791 3.240344 1.927593 1.014683 0.980164 117.004356 0.934997 -69.236908 -86.473038 0.648572 -87.148117
5 185 2.708103 2.708103 1.759115 3.302117 1.014683 0.909533 105.806267 -0.798553 39.614986 -47.734417 0.394960 92.161736
5 215 2.647974 2.647974 3.377959 2.817902 1.014683 0.985083 66.849991 0.954952 101.745979 149.243362 -0.504134 -27.324549
5 216 2.699005 2.699005 3.230481 2.978127 1.014683 0.978912 79.560059 0.231911 58.384892 175.499283 -0.406705 -169.535385
6 61 3.049286 3.049286 2.594537 3.783626 0.985976 0.991170 74.850983 0.903832 122.595207 -15.052391 -0.072199 55.722565
6 78 2.955317 2.955317 2.021294 3.451193 0.985976 0.969460 18.002039 -0.182088 111.502060 132.886139 0.465033 101.610977
6 84 2.639544 2.639544 3.128606 3.171017 0.985976 1.005267 159.689056 0.230230 -57.511642 -138.321594 -0.615930 176.424881
6 85 2.794415 2.794415 3.354720 1.874701 0.985976 0.976767 151.800949 -0.572916 -163.330139 -62.569565 0.401249 -91.905830
7 2 2.718288 2.718288 2.758397 2.990822 0.943436 0.970420 103.662300 0.397643 -55.988361 -28.868944 0.026104 171.978516
7 12 2.811507 2.811507 3.117934 1.802476 0.943436 0.930211 100.069046 -0.078030 -97.083611 143.990768 0.720581 -82.203308
7 187 2.847717 2.847717 3.432715 3.326282 0.943436 0.945512 59.914604 0.955264 66.723526 -142.632248 -0.697117 -12.867435
7 188 2.876698 2.876698 2.000677 3.556818 0.943436 1.010433 79.696732 0.925718 86.568527 141.610397 0.271019 87.150536
8 14 2.838121 2.838121 3.110594 1.910292 0.943210 0.954179 98.305550 0.537341 -119.977203 -155.168579 0.659835 -80.211693
8 15 2.962669 2.962669 2.188705 2.906752 0.943210 0.970072 61.787086 0.061705 -2.361391 -12.891324 0.844329 52.901524
8 30 3.223844 3.223844 3.755856 3.435755 0.943210 0.980201 118.279442 -0.283751 -14.763451 146.724228 -0.427163 -164.198364
8 211 2.722892 2.722892 2.923294 3.549787 0.943210 0.961230 84.244759 0.708790 -62.308270 151.134171 -0.685897 45.781654
9 2 2.658906 2.658906 1.679816 3.133093 0.982114 0.970420 56.206863 0.714645 49.648502 87.175354 0.564648 88.274323
9 10 3.007052 3.007052 3.494729 2.176329 0.982114 0.967610 130.528763 -0.590044 -88.884811 113.865341 0.444334 -65.450493
9 11 2.826587 2.826587 3.443582 3.371691 0.982114 1.008515 160.640564 0.027062 -31.538736 -127.480911 -0.864724 179.231186
9 16 3.112830 3.112830 3.689955 2.878275 0.982114 0.981963 55.083103 0.542424 55.662327 101.463646 -0.100436 -147.515564
10 9 3.007052 3.007052 3.776309 2.973288 0.967610 0.982114 130.528763 -0.590044 66.134659 -91.115189 -0.401456 -136.758087
10 45 2.753619 2.753619 2.957974 1.823013 0.967610 1.025991 164.547943 0.154981 -45.489494 -130.980789 0.697794 -109.120018
10 153 2.822887 2.822887 1.872085 3.216686 0.967610 0.967858 79.954041 -0.056216 123.807716 15.139786 0.543127 89.404083
10 188 2.710571 2.710571 3.152756 3.616616 0.967610 1.010433 96.278046 0.436813 -10.257195 -63.727146 -0.916451 102.465492
11 9 2.826587 2.826587 3.301023 1.960862 1.008515 0.982114 160.640564 0.027062 -52.519081 -148.461258 0.454789 -69.287796
11 16 2.966029 2.966029 3.254512 3.019349 1.008515 0.981963 119.285080 0.055688 -109.702141 11.248816 -0.026640 -8.565576
11 52 3.007765 3.007765 2.094263 3.222581 1.008515 1.043354 94.796661 0.266484 -50.067757 131.546387 0.709641 62.228802
11 111 3.133668 3.133668 4.095188 3.179509 1.008515 0.937158 53.582893 0.782948 90.991058 17.124359 -0.691335 -117.124222
12 7 2.811507 2.811507 3.448314 3.131395 0.930211 0.943436 100.069046 -0.078030 36.009228 -82.916382 -0.611848 -157.000320

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