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water-system_initial_steps.data@ fba720

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Candidate_v1.6.1 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision

Last change on this file since fba720 was 37fe17, checked in by Frederik Heber <frederik.heber@…>, 7 years ago
TESTS: Added MD tests on methane, ethane, and water-filled system.
Property mode set to `100644`
File size: 11.4 KB

Line
1	# ATOMDATA Id type x=3 u=3 F=3 neighbors=2
2	# Box 10 0 0 0 10 0 0 0 10
3	1 O 2.38667 1.66667 1.66667 0 0 0 0 0 0 2 3
4	2 H 3.10667 1.66667 2.22467 0 0 0 0 0 0 1 0
5	3 H 1.66667 1.66667 2.22467 0 0 0 0 0 0 1 0
6	4 O 2.38667 1.66667 5 0 0 0 0 0 0 5 6
7	5 H 3.10667 1.66667 5.558 0 0 0 0 0 0 4 0
8	6 H 1.66667 1.66667 5.558 0 0 0 0 0 0 4 0
9	7 O 2.38667 1.66667 8.33333 0 0 0 0 0 0 8 9
10	8 H 3.10667 1.66667 8.89133 0 0 0 0 0 0 7 0
11	9 H 1.66667 1.66667 8.89133 0 0 0 0 0 0 7 0
12	10 O 2.38667 5 1.66667 0 0 0 0 0 0 11 12
13	11 H 3.10667 5 2.22467 0 0 0 0 0 0 10 0
14	12 H 1.66667 5 2.22467 0 0 0 0 0 0 10 0
15	13 O 2.38667 5 5 0 0 0 0 0 0 14 15
16	14 H 3.10667 5 5.558 0 0 0 0 0 0 13 0
17	15 H 1.66667 5 5.558 0 0 0 0 0 0 13 0
18	16 O 2.38667 5 8.33333 0 0 0 0 0 0 17 18
19	17 H 3.10667 5 8.89133 0 0 0 0 0 0 16 0
20	18 H 1.66667 5 8.89133 0 0 0 0 0 0 16 0
21	19 O 2.38667 8.33333 1.66667 0 0 0 0 0 0 20 21
22	20 H 3.10667 8.33333 2.22467 0 0 0 0 0 0 19 0
23	21 H 1.66667 8.33333 2.22467 0 0 0 0 0 0 19 0
24	22 O 2.38667 8.33333 5 0 0 0 0 0 0 23 24
25	23 H 3.10667 8.33333 5.558 0 0 0 0 0 0 22 0
26	24 H 1.66667 8.33333 5.558 0 0 0 0 0 0 22 0
27	25 O 2.38667 8.33333 8.33333 0 0 0 0 0 0 26 27
28	26 H 3.10667 8.33333 8.89133 0 0 0 0 0 0 25 0
29	27 H 1.66667 8.33333 8.89133 0 0 0 0 0 0 25 0
30	28 O 5.72 1.66667 1.66667 0 0 0 0 0 0 29 30
31	29 H 6.44 1.66667 2.22467 0 0 0 0 0 0 28 0
32	30 H 5 1.66667 2.22467 0 0 0 0 0 0 28 0
33	31 O 5.72 1.66667 5 0 0 0 0 0 0 32 33
34	32 H 6.44 1.66667 5.558 0 0 0 0 0 0 31 0
35	33 H 5 1.66667 5.558 0 0 0 0 0 0 31 0
36	34 O 5.72 1.66667 8.33333 0 0 0 0 0 0 35 36
37	35 H 6.44 1.66667 8.89133 0 0 0 0 0 0 34 0
38	36 H 5 1.66667 8.89133 0 0 0 0 0 0 34 0
39	37 O 5.72 5 1.66667 0 0 0 0 0 0 38 39
40	38 H 6.44 5 2.22467 0 0 0 0 0 0 37 0
41	39 H 5 5 2.22467 0 0 0 0 0 0 37 0
42	40 O 5.72 5 5 0 0 0 0 0 0 41 42
43	41 H 6.44 5 5.558 0 0 0 0 0 0 40 0
44	42 H 5 5 5.558 0 0 0 0 0 0 40 0
45	43 O 5.72 5 8.33333 0 0 0 0 0 0 44 45
46	44 H 6.44 5 8.89133 0 0 0 0 0 0 43 0
47	45 H 5 5 8.89133 0 0 0 0 0 0 43 0
48	46 O 5.72 8.33333 1.66667 0 0 0 0 0 0 47 48
49	47 H 6.44 8.33333 2.22467 0 0 0 0 0 0 46 0
50	48 H 5 8.33333 2.22467 0 0 0 0 0 0 46 0
51	49 O 5.72 8.33333 5 0 0 0 0 0 0 50 51
52	50 H 6.44 8.33333 5.558 0 0 0 0 0 0 49 0
53	51 H 5 8.33333 5.558 0 0 0 0 0 0 49 0
54	52 O 5.72 8.33333 8.33333 0 0 0 0 0 0 53 54
55	53 H 6.44 8.33333 8.89133 0 0 0 0 0 0 52 0
56	54 H 5 8.33333 8.89133 0 0 0 0 0 0 52 0
57	55 O 9.05333 1.66667 1.66667 0 0 0 0 0 0 56 57
58	56 H 9.77333 1.66667 2.22467 0 0 0 0 0 0 55 0
59	57 H 8.33333 1.66667 2.22467 0 0 0 0 0 0 55 0
60	58 O 9.05333 1.66667 5 0 0 0 0 0 0 59 60
61	59 H 9.77333 1.66667 5.558 0 0 0 0 0 0 58 0
62	60 H 8.33333 1.66667 5.558 0 0 0 0 0 0 58 0
63	61 O 9.05333 1.66667 8.33333 0 0 0 0 0 0 62 63
64	62 H 9.77333 1.66667 8.89133 0 0 0 0 0 0 61 0
65	63 H 8.33333 1.66667 8.89133 0 0 0 0 0 0 61 0
66	64 O 9.05333 5 1.66667 0 0 0 0 0 0 65 66
67	65 H 9.77333 5 2.22467 0 0 0 0 0 0 64 0
68	66 H 8.33333 5 2.22467 0 0 0 0 0 0 64 0
69	67 O 9.05333 5 5 0 0 0 0 0 0 68 69
70	68 H 9.77333 5 5.558 0 0 0 0 0 0 67 0
71	69 H 8.33333 5 5.558 0 0 0 0 0 0 67 0
72	70 O 9.05333 5 8.33333 0 0 0 0 0 0 71 72
73	71 H 9.77333 5 8.89133 0 0 0 0 0 0 70 0
74	72 H 8.33333 5 8.89133 0 0 0 0 0 0 70 0
75	73 O 9.05333 8.33333 1.66667 0 0 0 0 0 0 74 75
76	74 H 9.77333 8.33333 2.22467 0 0 0 0 0 0 73 0
77	75 H 8.33333 8.33333 2.22467 0 0 0 0 0 0 73 0
78	76 O 9.05333 8.33333 5 0 0 0 0 0 0 77 78
79	77 H 9.77333 8.33333 5.558 0 0 0 0 0 0 76 0
80	78 H 8.33333 8.33333 5.558 0 0 0 0 0 0 76 0
81	79 O 9.05333 8.33333 8.33333 0 0 0 0 0 0 80 81
82	80 H 9.77333 8.33333 8.89133 0 0 0 0 0 0 79 0
83	81 H 8.33333 8.33333 8.89133 0 0 0 0 0 0 79 0
84	# ATOMDATA Id type x=3 u=3 F=3 neighbors=2
85	1 O 2.38667 1.66667 1.66667 -1.99725e-16 -3.55691e-16 -0.000554706 -1.27852e-14 -2.27628e-14 -0.035499 2 3
86	2 H 3.10667 1.66667 2.22467 0.00836884 -3.85638e-15 0.00440215 0.0337432 -1.55489e-14 0.0177495 1 0
87	3 H 1.66667 1.66667 2.22467 -0.00836884 -3.84982e-15 0.00440215 -0.0337432 -1.55225e-14 0.0177495 1 0
88	4 O 2.38667 1.66667 5 -2.24374e-16 -3.5714e-16 -0.000554706 -1.43627e-14 -2.28556e-14 -0.035499 5 6
89	5 H 3.10667 1.66667 5.558 0.00836884 -3.8392e-15 0.00440215 0.0337432 -1.54797e-14 0.0177495 4 0
90	6 H 1.66667 1.66667 5.558 -0.00836884 -3.84399e-15 0.00440215 -0.0337432 -1.5499e-14 0.0177495 4 0
91	7 O 2.38667 1.66667 8.33333 -2.24813e-16 -3.56947e-16 -0.000554706 -1.43908e-14 -2.28432e-14 -0.035499 8 9
92	8 H 3.10667 1.66667 8.89133 0.00836884 -3.84194e-15 0.00440215 0.0337432 -1.54907e-14 0.0177495 7 0
93	9 H 1.66667 1.66667 8.89133 -0.00836884 -3.84432e-15 0.00440215 -0.0337432 -1.55003e-14 0.0177495 7 0
94	10 O 2.38667 5 1.66667 -1.96327e-16 5.5246e-16 -0.000554706 -1.25678e-14 3.53552e-14 -0.035499 11 12
95	11 H 3.10667 5 2.22467 0.00836884 -3.33862e-15 0.00440215 0.0337432 -1.34613e-14 0.0177495 10 0
96	12 H 1.66667 5 2.22467 -0.00836884 -3.33018e-15 0.00440215 -0.0337432 -1.34273e-14 0.0177495 10 0
97	13 O 2.38667 5 5 -1.98461e-16 5.50834e-16 -0.000554706 -1.27043e-14 3.52512e-14 -0.035499 14 15
98	14 H 3.10667 5 5.558 0.00836884 -3.32185e-15 0.00440215 0.0337432 -1.33937e-14 0.0177495 13 0
99	15 H 1.66667 5 5.558 -0.00836884 -3.32115e-15 0.00440215 -0.0337432 -1.33909e-14 0.0177495 13 0
100	16 O 2.38667 5 8.33333 -2.32186e-16 5.52318e-16 -0.000554706 -1.48626e-14 3.53461e-14 -0.035499 17 18
101	17 H 3.10667 5 8.89133 0.00836884 -3.33964e-15 0.00440215 0.0337432 -1.34654e-14 0.0177495 16 0
102	18 H 1.66667 5 8.89133 -0.00836884 -3.32691e-15 0.00440215 -0.0337432 -1.34141e-14 0.0177495 16 0
103	19 O 2.38667 8.33333 1.66667 -2.36293e-16 1.12955e-15 -0.000554706 -1.51254e-14 7.22868e-14 -0.035499 20 21
104	20 H 3.10667 8.33333 2.22467 0.00836884 -3.33239e-15 0.00440215 0.0337432 -1.34362e-14 0.0177495 19 0
105	21 H 1.66667 8.33333 2.22467 -0.00836884 -3.344e-15 0.00440215 -0.0337432 -1.3483e-14 0.0177495 19 0
106	22 O 2.38667 8.33333 5 -2.05665e-16 1.12956e-15 -0.000554706 -1.31654e-14 7.22871e-14 -0.035499 23 24
107	23 H 3.10667 8.33333 5.558 0.00836884 -3.33176e-15 0.00440215 0.0337432 -1.34337e-14 0.0177495 22 0
108	24 H 1.66667 8.33333 5.558 -0.00836884 -3.34468e-15 0.00440215 -0.0337432 -1.34858e-14 0.0177495 22 0
109	25 O 2.38667 8.33333 8.33333 -1.94746e-16 1.13197e-15 -0.000554706 -1.24666e-14 7.24414e-14 -0.035499 26 27
110	26 H 3.10667 8.33333 8.89133 0.00836884 -3.35861e-15 0.00440215 0.0337432 -1.35419e-14 0.0177495 25 0
111	27 H 1.66667 8.33333 8.89133 -0.00836884 -3.35613e-15 0.00440215 -0.0337432 -1.35319e-14 0.0177495 25 0
112	28 O 5.72 1.66667 1.66667 3.87324e-16 -3.56853e-16 -0.000554706 2.47835e-14 -2.28372e-14 -0.035499 29 30
113	29 H 6.44 1.66667 2.22467 0.00836884 -3.84932e-15 0.00440215 0.0337432 -1.55205e-14 0.0177495 28 0
114	30 H 5 1.66667 2.22467 -0.00836884 -3.83843e-15 0.00440215 -0.0337432 -1.54766e-14 0.0177495 28 0
115	31 O 5.72 1.66667 5 3.6868e-16 -3.57859e-16 -0.000554706 2.35904e-14 -2.29015e-14 -0.035499 32 33
116	32 H 6.44 1.66667 5.558 0.00836884 -3.83265e-15 0.00440215 0.0337432 -1.54532e-14 0.0177495 31 0
117	33 H 5 1.66667 5.558 -0.00836884 -3.83914e-15 0.00440215 -0.0337432 -1.54794e-14 0.0177495 31 0
118	34 O 5.72 1.66667 8.33333 4.01133e-16 -3.56666e-16 -0.000554706 2.56672e-14 -2.28252e-14 -0.035499 35 36
119	35 H 6.44 1.66667 8.89133 0.00836884 -3.8376e-15 0.00440215 0.0337432 -1.54732e-14 0.0177495 34 0
120	36 H 5 1.66667 8.89133 -0.00836884 -3.85312e-15 0.00440215 -0.0337432 -1.55358e-14 0.0177495 34 0
121	37 O 5.72 5 1.66667 4.22362e-16 5.51017e-16 -0.000554706 2.70258e-14 3.52629e-14 -0.035499 38 39
122	38 H 6.44 5 2.22467 0.00836884 -3.32108e-15 0.00440215 0.0337432 -1.33906e-14 0.0177495 37 0
123	39 H 5 5 2.22467 -0.00836884 -3.32483e-15 0.00440215 -0.0337432 -1.34057e-14 0.0177495 37 0
124	40 O 5.72 5 5 4.10709e-16 5.52892e-16 -0.000554706 2.62801e-14 3.53829e-14 -0.035499 41 42
125	41 H 6.44 5 5.558 0.00836884 -3.34003e-15 0.00440215 0.0337432 -1.3467e-14 0.0177495 40 0
126	42 H 5 5 5.558 -0.00836884 -3.33564e-15 0.00440215 -0.0337432 -1.34493e-14 0.0177495 40 0
127	43 O 5.72 5 8.33333 4.32237e-16 5.5306e-16 -0.000554706 2.76578e-14 3.53936e-14 -0.035499 44 45
128	44 H 6.44 5 8.89133 0.00836884 -3.34415e-15 0.00440215 0.0337432 -1.34836e-14 0.0177495 43 0
129	45 H 5 5 8.89133 -0.00836884 -3.33419e-15 0.00440215 -0.0337432 -1.34435e-14 0.0177495 43 0
130	46 O 5.72 8.33333 1.66667 3.527e-16 1.13108e-15 -0.000554706 2.25678e-14 7.23846e-14 -0.035499 47 48
131	47 H 6.44 8.33333 2.22467 0.00836884 -3.35237e-15 0.00440215 0.0337432 -1.35168e-14 0.0177495 46 0
132	48 H 5 8.33333 2.22467 -0.00836884 -3.34825e-15 0.00440215 -0.0337432 -1.35002e-14 0.0177495 46 0
133	49 O 5.72 8.33333 5 4.02439e-16 1.13056e-15 -0.000554706 2.57508e-14 7.23512e-14 -0.035499 50 51
134	50 H 6.44 8.33333 5.558 0.00836884 -3.34285e-15 0.00440215 0.0337432 -1.34784e-14 0.0177495 49 0
135	51 H 5 8.33333 5.558 -0.00836884 -3.34949e-15 0.00440215 -0.0337432 -1.35052e-14 0.0177495 49 0
136	52 O 5.72 8.33333 8.33333 4.04472e-16 1.13097e-15 -0.000554706 2.5881e-14 7.23775e-14 -0.035499 53 54
137	53 H 6.44 8.33333 8.89133 0.00836884 -3.34475e-15 0.00440215 0.0337432 -1.3486e-14 0.0177495 52 0
138	54 H 5 8.33333 8.89133 -0.00836884 -3.35413e-15 0.00440215 -0.0337432 -1.35238e-14 0.0177495 52 0
139	55 O 9.05333 1.66667 1.66667 -1.62161e-15 -3.55564e-16 -0.000554706 -1.0378e-13 -2.27547e-14 -0.035499 56 57
140	56 H 9.77333 1.66667 2.22467 0.00836884 -3.86753e-15 0.00440215 0.0337432 -1.55939e-14 0.0177495 55 0
141	57 H 8.33333 1.66667 2.22467 -0.00836884 -3.84069e-15 0.00440215 -0.0337432 -1.54857e-14 0.0177495 55 0
142	58 O 9.05333 1.66667 5 -1.64636e-15 -3.56749e-16 -0.000554706 -1.05364e-13 -2.28305e-14 -0.035499 59 60
143	59 H 9.77333 1.66667 5.558 0.00836884 -3.84647e-15 0.00440215 0.0337432 -1.5509e-14 0.0177495 58 0
144	60 H 8.33333 1.66667 5.558 -0.00836884 -3.84293e-15 0.00440215 -0.0337432 -1.54947e-14 0.0177495 58 0
145	61 O 9.05333 1.66667 8.33333 -1.60748e-15 -3.56704e-16 -0.000554706 -1.02876e-13 -2.28277e-14 -0.035499 62 63
146	62 H 9.77333 1.66667 8.89133 0.00836884 -3.84893e-15 0.00440215 0.0337432 -1.55189e-14 0.0177495 61 0
147	63 H 8.33333 1.66667 8.89133 -0.00836884 -3.84119e-15 0.00440215 -0.0337432 -1.54877e-14 0.0177495 61 0
148	64 O 9.05333 5 1.66667 -1.5959e-15 5.51828e-16 -0.000554706 -1.02135e-13 3.53148e-14 -0.035499 65 66
149	65 H 9.77333 5 2.22467 0.00836884 -3.33191e-15 0.00440215 0.0337432 -1.34343e-14 0.0177495 64 0
150	66 H 8.33333 5 2.22467 -0.00836884 -3.32686e-15 0.00440215 -0.0337432 -1.34139e-14 0.0177495 64 0
151	67 O 9.05333 5 5 -1.58397e-15 5.53497e-16 -0.000554706 -1.01371e-13 3.54216e-14 -0.035499 68 69
152	68 H 9.77333 5 5.558 0.00836884 -3.3431e-15 0.00440215 0.0337432 -1.34794e-14 0.0177495 67 0
153	69 H 8.33333 5 5.558 -0.00836884 -3.34218e-15 0.00440215 -0.0337432 -1.34757e-14 0.0177495 67 0
154	70 O 9.05333 5 8.33333 -1.57996e-15 5.52766e-16 -0.000554706 -1.01115e-13 3.53748e-14 -0.035499 71 72
155	71 H 9.77333 5 8.89133 0.00836884 -3.33708e-15 0.00440215 0.0337432 -1.34551e-14 0.0177495 70 0
156	72 H 8.33333 5 8.89133 -0.00836884 -3.33659e-15 0.00440215 -0.0337432 -1.34531e-14 0.0177495 70 0
157	73 O 9.05333 8.33333 1.66667 -1.62041e-15 1.13186e-15 -0.000554706 -1.03703e-13 7.24348e-14 -0.035499 74 75
158	74 H 9.77333 8.33333 2.22467 0.00836884 -3.3613e-15 0.00440215 0.0337432 -1.35528e-14 0.0177495 73 0
159	75 H 8.33333 8.33333 2.22467 -0.00836884 -3.35177e-15 0.00440215 -0.0337432 -1.35143e-14 0.0177495 73 0
160	76 O 9.05333 8.33333 5 -1.61633e-15 1.13005e-15 -0.000554706 -1.03442e-13 7.2319e-14 -0.035499 77 78
161	77 H 9.77333 8.33333 5.558 0.00836884 -3.33993e-15 0.00440215 0.0337432 -1.34666e-14 0.0177495 76 0
162	78 H 8.33333 8.33333 5.558 -0.00836884 -3.34443e-15 0.00440215 -0.0337432 -1.34848e-14 0.0177495 76 0
163	79 O 9.05333 8.33333 8.33333 -1.55899e-15 1.13241e-15 -0.000554706 -9.97729e-14 7.24698e-14 -0.035499 80 81
164	80 H 9.77333 8.33333 8.89133 0.00836884 -3.363e-15 0.00440215 0.0337432 -1.35596e-14 0.0177495 79 0
165	81 H 8.33333 8.33333 8.89133 -0.00836884 -3.35876e-15 0.00440215 -0.0337432 -1.35425e-14 0.0177495 79 0

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