summaryrefslogtreecommitdiff
path: root/sim/src/tests/jigs_to_several_atoms/test_004_linearmotor_to_100_atoms.xyzcmp
blob: 1dbce1b2e0c9810d4e52f222fa07b68856ae60fb (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
202
Frame 0, Iteration: 100
C -0.828029 0.082000 0.354742
O 0.330872 -0.758000 -0.012077
C 1.517978 0.014000 -0.338134
O 2.690041 -0.787000 0.057382
C 3.877941 0.024000 0.295602
O 5.050922 -0.811000 0.008000
C 6.243037 -0.031000 -0.282450
O 7.409969 -0.840000 0.049700
C 8.596974 -0.035000 0.359913
O 9.770074 -0.862000 0.108794
C 10.957059 -0.074000 -0.245550
O 12.130023 -0.884000 0.080509
H -0.759370 0.292439 1.418177
H -0.828208 1.027210 -0.194933
H 1.559288 0.961710 0.203883
H 1.480988 0.241488 -1.402870
H 3.969359 0.392693 1.317872
H 3.902866 0.849089 -0.415444
H 6.212926 0.904820 0.279990
H 6.301934 0.147628 -1.353152
H 8.586086 0.231093 1.418368
H 8.632174 0.760351 -0.385204
H 11.073563 0.833372 0.349995
H 10.961154 0.186791 -1.304071
C -59.598949 -1.934000 0.257338
O -58.135051 -2.008000 0.207695
C -57.474018 -0.701000 0.208230
O -56.037048 -0.985000 0.202779
C -55.201105 0.216000 0.154684
O -53.815020 -0.257000 0.223864
C -52.832007 0.821000 0.343666
O -51.516942 0.191000 0.234205
C -50.431943 1.154000 0.030276
O -49.181013 0.421000 0.213710
C -48.033918 1.297000 0.509926
O -46.832031 0.498000 0.196555
C -45.643945 1.313000 -0.026410
O -44.478976 0.469000 0.235852
C -43.269018 1.238000 0.521820
O -42.125008 0.379000 0.205767
C -40.907002 1.135000 -0.102179
O -39.770028 0.264000 0.197802
C -38.552018 1.006000 0.543128
O -37.414007 0.146000 0.207749
C -36.197042 0.899000 -0.127979
O -35.057010 0.033000 0.208148
C -33.844989 0.781000 0.570452
O -32.698911 -0.063000 0.255644
C -31.492920 0.706000 -0.070166
O -30.340964 -0.144000 0.221848
C -29.138039 0.618000 0.532384
O -27.982011 -0.213000 0.197656
C -26.781884 0.568000 -0.053009
O -25.623002 -0.274000 0.198149
C -24.425059 0.497000 0.518603
O -23.263026 -0.327000 0.185808
C -22.068025 0.463000 -0.123320
O -20.904075 -0.376000 0.153307
C -19.707108 0.399000 0.476963
O -18.545006 -0.425000 0.180211
C -17.350027 0.364000 -0.143574
O -16.184973 -0.471000 0.191407
C -14.990968 0.307000 0.538873
O -13.825952 -0.516000 0.206775
C -12.627900 0.275000 -0.064948
O -11.466050 -0.564000 0.169061
C -10.273000 0.209000 0.553751
O -9.106041 -0.605000 0.179567
C -7.913993 0.194000 -0.096694
O -6.746985 -0.645000 0.194468
C -5.545994 0.131000 0.517924
O -4.386982 -0.690000 0.157784
C -3.205937 0.102000 -0.175410
O -2.027902 -0.716000 0.144705
H -59.838617 -1.503749 1.227019
H -59.950892 -2.965093 0.146926
H -60.035530 -1.320387 -0.530064
H -57.736355 -0.075734 1.063817
H -57.708947 -0.122882 -0.687017
H -55.407936 0.760817 1.079101
H -55.355993 0.739819 -0.793707
H -52.887178 1.137047 1.386952
H -52.960420 1.561022 -0.449416
H -50.573361 1.897532 0.817108
H -50.380127 1.494441 -1.004833
H -48.010820 1.510897 1.578810
H -48.064231 2.156992 -0.158202
H -45.622173 2.153885 0.669089
H -45.621051 1.545688 -1.090399
H -43.225389 1.477360 1.585422
H -43.232287 2.056295 -0.200516
H -40.872774 2.055976 0.482735
H -40.860970 1.302408 -1.178040
H -38.482001 1.221021 1.608012
H -38.479786 1.953021 0.003429
H -36.106721 1.799454 0.482064
H -36.211059 1.113763 -1.196109
H -33.831889 1.127493 1.607973
H -33.764225 1.642203 -0.093412
H -31.426864 1.612804 0.540122
H -31.417598 0.902903 -1.138794
H -29.177510 0.726317 1.617415
H -29.179129 1.529458 -0.068734
H -26.802214 1.492013 0.532150
H -26.857413 0.760511 -1.124838
H -24.345202 0.662971 1.592229
H -24.423252 1.456732 -0.007384
H -22.052872 1.363754 0.493194
H -22.085010 0.656295 -1.195946
H -19.695445 0.530388 1.558528
H -19.633050 1.319569 -0.105636
H -17.380892 1.202639 0.560762
H -17.357813 0.625427 -1.204838
H -15.024854 0.491675 1.617638
H -15.028667 1.241658 -0.026420
H -12.687593 1.150532 0.589448
H -12.564744 0.591589 -1.106817
H -10.207652 0.358242 1.631477
H -10.187410 1.142965 -0.003021
H -7.833935 1.036987 0.590539
H -7.966970 0.438346 -1.157512
H -5.578242 0.319276 1.593019
H -5.574423 1.075521 -0.028875
H -3.118835 0.988518 0.459202
H -3.178287 0.285731 -1.252491
C 13.318993 -0.078000 0.365325
O 14.489932 -0.904000 0.025130
C 15.674046 -0.115000 -0.276093
O 16.849982 -0.918000 0.042978
C 18.034094 -0.105000 0.398931
O 19.209974 -0.925000 0.033113
C 20.390013 -0.131000 -0.304614
O 21.571012 -0.925000 0.051137
C 22.746981 -0.105000 0.343298
O 23.930955 -0.912000 0.016622
C 25.099928 -0.104000 -0.358888
O 26.291001 -0.884000 0.032483
C 27.458023 -0.048000 0.347630
O 28.650991 -0.840000 0.014752
C 29.807900 -0.018000 -0.398729
O 31.010054 -0.776000 0.040815
C 32.159019 0.079000 0.337394
O 33.367981 -0.692000 0.011382
C 34.517903 0.150000 -0.370487
O 35.725033 -0.603000 0.044546
C 36.871071 0.254000 0.380579
O 38.081049 -0.512000 0.058606
C 39.234001 0.334000 -0.288723
O 40.435968 -0.446000 -0.001845
C 41.611104 0.387000 0.337992
O 42.789931 -0.440000 -0.016332
C 43.998015 0.346000 -0.241690
O 45.139001 -0.535000 0.011719
C 46.392010 0.191000 0.238149
O 47.473943 -0.775000 0.003380
C 48.792116 -0.151000 -0.046145
O 49.770921 -1.234000 -0.036492
C 51.159032 -0.766000 0.034967
O 51.989904 -1.971000 -0.039740
C 53.428047 -1.692000 0.031667
O 54.086071 -2.999000 0.043618
C 55.548996 -2.923000 0.002906
O 56.017010 -4.307000 0.011094
H 13.374262 0.218801 1.412454
H 13.338866 0.830422 -0.241906
H 15.627100 0.881665 0.169947
H 15.691909 -0.066445 -1.360381
H 18.057037 0.276535 1.429638
H 17.947728 0.676613 -0.351855
H 20.400568 0.792047 0.274814
H 20.345375 -0.019922 -1.389275
H 22.867467 0.122603 1.406401
H 22.759097 0.824599 -0.232478
H 25.077889 0.777352 0.283717
H 25.064392 0.032094 -1.441323
H 27.586233 0.041893 1.429403
H 27.528747 0.846985 -0.297137
H 29.815009 0.939419 0.122949
H 29.820034 0.160737 -1.481533
H 32.020669 0.349359 1.387554
H 32.153204 0.951237 -0.317871
H 34.556439 1.114136 0.143122
H 34.556954 0.246511 -1.457357
H 36.839949 0.507256 1.443886
H 36.917796 1.090196 -0.339364
H 39.215836 1.158659 0.423211
H 39.228773 0.627551 -1.349589
H 41.495114 0.596319 1.403318
H 41.703812 1.304475 -0.261442
H 43.992409 1.143929 0.502195
H 44.025345 0.841624 -1.219989
H 46.478327 0.646975 1.228219
H 46.538916 0.866345 -0.601131
H 48.858650 0.488195 0.836609
H 48.908841 0.361246 -0.999735
H 51.314854 -0.299309 1.007429
H 51.354011 -0.131044 -0.832351
H 53.634215 -1.110546 0.933302
H 53.665341 -1.150254 -0.891556
H 55.970270 -2.435096 0.887192
H 55.756211 -2.417554 -0.944270
H 56.981664 -4.284681 0.059567