/usr/share/gdis/models/caco3-5116.mvnout is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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****************************************************
MARVIN'S Program
Version 2.00 Beta 3
Compiled on Apr 11 2001 at 17:02:55
Minimization And Relaxation of Vacancies
and Interstitials Near Surfaces Program
David Gay and Andrew Rohl
&
Martin Nygren and Ben Slater
The Royal Institution of Great Britain
1991 - 1999
Run started on Wed Apr 18 at 15:47:57
Executing on kepler under SunOS
****************************************************
MARVIN reading file caco3-5116.mvn
title surface miller region bfgs output output build-molecules latvec basis
bulk-energy buckingham buckingham spring morse three-body four-body element
accuracy
*** WARNING file caco3-5116.mvn line 64: "ftol 8" ***
Unknown keyword ftol
*** INPUT HAS FINISHED WITH 1 INPUT WARNING ***
-------------------------------------------
FLAGS TABLE
-------------------------------------------
1 build_all true
2 have bulk true
3 have mm true
-------------------------------------------
TITLE
CaCO3 in calcite structure, 5116 surface == 943 prim
ION DATA
----------------------------------------------------------------------------
Ion Pot Type Charge Atomic Mass Covalent Van der Waals
Number Radius Radius
----------------------------------------------------------------------------
Ca Ca core 2.0000 20 40.0800 0.99 1.48
C C core 1.1350 6 12.0100 0.68 1.75
O O core 0.5870 8 16.0000 0.68 1.40
O O shell -1.6320 8 0.0000 0.68 1.40
----------------------------------------------------------------------------
TWO-BODY POTENTIALS
--------------------------------------------------------------------------------
Ion Type a Ion Type b Potential Parameters Min R Max R
Type (Angstroms)
--------------------------------------------------------------------------------
Molecular mechanics potentials
C core O shell Morse 4.7100 3.8000 1.1800
--------------------------------------------------------------------------------
Universal potentials
Ca core O shell Buckingham 1550.0000 0.2970 0.0000 0.00 10.00
O shell O shell Buckingham 16372.0000 0.2130 3.4700 0.00 12.00
--------------------------------------------------------------------------------
O core O shell Spring 507.4000 0.0000 0.00 0.60
--------------------------------------------------------------------------------
THREE-BODY POTENTIALS
--------------------------------------------------------------------------------
Pivot Ion Ion Type Ion Type Parameters R(p-a) R(p-b) R(a-b)
Type a b (Angstroms)
--------------------------------------------------------------------------------
C core O core O core 1.6900 0.0000 0.0000 120.0000
--------------------------------------------------------------------------------
FOUR-BODY POTENTIALS
--------------------------------------------------------------------------------
Ion Type Ion Type Ion Type Ion Type Parameters Ra-b Rb-c Rc-d Ra-d
a b c d (Angstroms)
--------------------------------------------------------------------------------
O core C core O core O core 0.130 - 2
--------------------------------------------------------------------------------
OUTPUT LISTS
----------------------------------------
AFTER
----------------------------------------
XTL 1 overwrite caco3-5116.xtl
MARVIN 1 overwrite caco3-5116.mvn-r
----------------------------------------
Potential Labels
-----------------------------------
0 Ca core
1 C core
2 O core
3 O shell
-----------------------------------
*** WARNING ***
Molecular mechanics forcefield entered but no coulomb terms excluded
BLOCK A DATA
----------------------------------------------------
Lattice Constant: 1.00000 Angstroms
Lattice Vectors: 2.39836 1.38469 5.82705
-2.39836 1.38469 5.82705
0.00000 -2.76938 5.82705
Miller Index: 9.00000 4.00000 3.00000
Shift: 0.50000
Surface Vectors: 1.00000 0.00000
0.00000 1.00000
Layer Thickness: 0.61614
Region 1 dipole: -25.03327 0.00000 -0.00000
Region 2 dipole: 12.51664 0.00000 -0.00000
Block dipole: -12.51664 0.00000 -0.00000
Region Sizes: 4.00000 23.00000
Maximum Interaction: 33.24083
----------------------------------------------------
BLOCK A BASIS
-------------------------------------------------------------------
No Ion Type Coordinates Charge Molecule
-------------------------------------------------------------------
1 Ca Ca core 0.00000 0.00000 8.74058 2.000 0
2 Ca Ca core 0.00000 0.00000 0.00000 2.000 0
centroid 0.00000 0.00000 4.37029 -2.000 1
3 C C core 0.00000 0.00000 4.37029 1.135 1
4 O O core -0.59768 -1.03522 4.37029 0.587 1
5 O O shell -0.59509 -1.03072 4.37029 -1.632 1
6 O O core -0.59768 1.03522 4.37029 0.587 1
7 O O shell -0.59509 1.03072 4.37029 -1.632 1
8 O O core 1.19536 0.00000 4.37029 0.587 1
9 O O shell 1.19017 0.00000 4.37029 -1.632 1
centroid 0.00000 -0.00000 13.11087 -2.000 2
10 C C core 0.00000 0.00000 13.11087 1.135 2
11 O O core 0.59768 -1.03522 13.11087 0.587 2
12 O O shell 0.59509 -1.03072 13.11087 -1.632 2
13 O O core -1.19536 -0.00000 13.11087 0.587 2
14 O O shell -1.19017 -0.00000 13.11087 -1.632 2
15 O O core 0.59768 1.03522 13.11087 0.587 2
16 O O shell 0.59509 1.03072 13.11087 -1.632 2
-------------------------------------------------------------------
SURFACE DATA
-------------------------------------------------------------------------
Surface Area: 188.44646789 Angstrom^2
Surface Normal: 0.64225138 0.51912561 0.56393418
Transformation Matrix: 0.76645365 -0.44251222 -0.46554455
0.00787167 0.73122605 -0.68208981
0.64225138 0.51912561 0.56393418
Surface Vectors: 12.51663620 0.00000000
2.97453349 15.05567989
Reciprocal Vectors: 0.07989367 -0.01578450
-0.00000000 0.06642012
-------------------------------------------------------------------------
Surface Dipole: -12.51663620 0.00000001 -0.00000000
BLOCK A REGION 1 (REGION 1A)
-------------------------------------------------------------------
No Ion Type Coordinates Charge
-------------------------------------------------------------------
0 Ca Ca core 0.0000000 0.0000000 -0.3080694 2.0000*
1 Ca Ca core 6.2583181 0.0000000 -0.3080694 2.0000*
2 Ca Ca core 6.6509900 12.0369923 -0.9242082 2.0000
3 Ca Ca core 12.9093081 12.0369923 -0.9242082 2.0000
4 Ca Ca core 4.0691284 9.0183047 -1.5403471 2.0000
5 Ca Ca core 10.3274465 9.0183047 -1.5403471 2.0000
6 Ca Ca core 1.4872667 5.9996171 -2.1564859 2.0000
7 Ca Ca core 7.7455848 5.9996171 -2.1564859 2.0000
8 C C core 3.1291591 0.0000000 -0.3080694 1.1350*
9 C C core 9.3874772 0.0000000 -0.3080694 1.1350*
10 C C core 3.5218309 12.0369923 -0.9242082 1.1350
11 C C core 9.7801490 12.0369923 -0.9242082 1.1350
12 C C core 7.1982874 9.0183047 -1.5403471 1.1350
13 C C core 13.4566055 9.0183047 -1.5403471 1.1350
14 C C core 4.6164258 5.9996171 -2.1564859 1.1350
15 C C core 10.8747439 5.9996171 -2.1564859 1.1350
16 O O core 9.3874772 0.7616815 0.6131997 0.5870*
17 O O core 4.0453503 0.0094095 0.4596549 0.5870*
18 O O core 3.5218309 12.7986738 -0.0029391 0.5870
19 O O core 2.2129678 0.7522720 -0.1545246 0.5870*
20 O O core 10.6963403 12.0464018 -0.1564839 0.5870
21 O O core 10.3036684 -0.7522720 -0.4616143 0.5870*
22 O O core 7.1982874 9.7799862 -0.6190779 0.5870
23 O O core 8.8639578 12.7892643 -0.7706634 0.5870
24 O O core 14.3727968 9.0277142 -0.7726228 0.5870
25 O O core 8.4712859 -0.0094095 -1.0757937 0.5870*
26 O O core 4.4380222 11.2847203 -1.0777531 0.5870
27 O O core 3.1291591 -0.7616815 -1.2293386 0.5870*
28 O O core 10.8747439 6.7612986 -1.2352167 0.5870
29 O O core 12.5404143 9.7705767 -1.3868022 0.5870
30 O O core 5.5326170 6.0090266 -1.3887616 0.5870
31 O O core 2.6056397 12.0275828 -1.6919325 0.5870
32 O O core 8.1144787 8.2660327 -1.6938919 0.5870
33 O O core 9.7801490 11.2753108 -1.8454774 0.5870
34 O O core 3.7002346 6.7518891 -2.0029410 0.5870
35 O O core 6.2820962 9.0088952 -2.3080714 0.5870
36 O O core 11.7909351 5.2473451 -2.3100307 0.5870
37 O O core 13.4566055 8.2566232 -2.4616162 0.5870
38 O O core 9.9585527 5.9902076 -2.9242102 0.5870
39 O O core 4.6164258 5.2379356 -3.0777550 0.5870
40 O O shell 9.3874772 0.7583724 0.6091974 -1.6320*
41 O O shell 4.0413700 0.0093686 0.4563196 -1.6320*
42 O O shell 3.5218309 12.7953647 -0.0069415 -1.6320
43 O O shell 2.2169481 0.7490038 -0.1551916 -1.6320*
44 O O shell 10.6923600 12.0463609 -0.1598192 -1.6320
45 O O shell 10.2996881 -0.7490038 -0.4609472 -1.6320*
46 O O shell 7.1982874 9.7766771 -0.6230803 -1.6320
47 O O shell 8.8679381 12.7859961 -0.7713304 -1.6320
48 O O shell 14.3688164 9.0276733 -0.7759581 -1.6320
49 O O shell 8.4752662 -0.0093686 -1.0724584 -1.6320*
50 O O shell 4.4340419 11.2879885 -1.0770860 -1.6320
51 O O shell 3.1291591 -0.7583724 -1.2253362 -1.6320*
52 O O shell 10.8747439 6.7579895 -1.2392191 -1.6320
53 O O shell 12.5443946 9.7673085 -1.3874693 -1.6320
54 O O shell 5.5286367 6.0089857 -1.3920969 -1.6320
55 O O shell 2.6096200 12.0276237 -1.6885972 -1.6320
56 O O shell 8.1104983 8.2693009 -1.6932249 -1.6320
57 O O shell 9.7801490 11.2786199 -1.8414750 -1.6320
58 O O shell 3.7042149 6.7486209 -2.0036081 -1.6320
59 O O shell 6.2860765 9.0089361 -2.3047360 -1.6320
60 O O shell 11.7869548 5.2506133 -2.3093637 -1.6320
61 O O shell 13.4566055 8.2599323 -2.4576138 -1.6320
62 O O shell 9.9625330 5.9902485 -2.9208749 -1.6320
63 O O shell 4.6164258 5.2412447 -3.0737527 -1.6320
-------------------------------------------------------------------
BLOCK A REGION 2 (REGION 2A)
-------------------------------------------------------------------
No Ion Type Coordinates Charge
-------------------------------------------------------------------
64 Ca Ca core 5.1637232 2.9809295 -2.7726247 2.0000
65 Ca Ca core 11.4220413 2.9809295 -2.7726247 2.0000
66 Ca Ca core 5.5563951 15.0179218 -3.3887635 2.0000
67 Ca Ca core 11.8147132 15.0179218 -3.3887635 2.0000
68 Ca Ca core 2.9745335 11.9992342 -4.0049023 2.0000
69 Ca Ca core 9.2328516 11.9992342 -4.0049023 2.0000
70 Ca Ca core 6.6509900 8.9805466 -4.6210412 2.0000
71 Ca Ca core 12.9093081 8.9805466 -4.6210412 2.0000
72 Ca Ca core 4.0691284 5.9618590 -5.2371800 2.0000
73 Ca Ca core 10.3274465 5.9618590 -5.2371800 2.0000
74 Ca Ca core 1.4872667 2.9431714 -5.8533188 2.0000
75 Ca Ca core 7.7455848 2.9431714 -5.8533188 2.0000
76 Ca Ca core 8.1382567 14.9801636 -6.4694576 2.0000
77 Ca Ca core 14.3965748 14.9801636 -6.4694576 2.0000
78 Ca Ca core 5.5563951 11.9614760 -7.0855965 2.0000
79 Ca Ca core 11.8147132 11.9614760 -7.0855965 2.0000
80 Ca Ca core 2.9745335 8.9427884 -7.7017353 2.0000
81 Ca Ca core 9.2328516 8.9427884 -7.7017353 2.0000
82 Ca Ca core 6.6509900 5.9241008 -8.3178741 2.0000
83 Ca Ca core 12.9093081 5.9241008 -8.3178741 2.0000
84 Ca Ca core 4.0691284 2.9054132 -8.9340129 2.0000
85 Ca Ca core 10.3274465 2.9054132 -8.9340129 2.0000
86 Ca Ca core 4.4618002 14.9424055 -9.5501517 2.0000
87 Ca Ca core 10.7201183 14.9424055 -9.5501517 2.0000
88 Ca Ca core 8.1382567 11.9237179 -10.1662906 2.0000
89 Ca Ca core 14.3965748 11.9237179 -10.1662906 2.0000
90 Ca Ca core 5.5563951 8.9050303 -10.7824294 2.0000
91 Ca Ca core 11.8147132 8.9050303 -10.7824294 2.0000
92 Ca Ca core 2.9745335 5.8863427 -11.3985682 2.0000
93 Ca Ca core 9.2328516 5.8863427 -11.3985682 2.0000
94 Ca Ca core 6.6509900 2.8676551 -12.0147070 2.0000
95 Ca Ca core 12.9093081 2.8676551 -12.0147070 2.0000
96 Ca Ca core 7.0436619 14.9046474 -12.6308459 2.0000
97 Ca Ca core 13.3019800 14.9046474 -12.6308459 2.0000
98 Ca Ca core 4.4618002 11.8859598 -13.2469847 2.0000
99 Ca Ca core 10.7201183 11.8859598 -13.2469847 2.0000
100 Ca Ca core 1.8799386 8.8672722 -13.8631235 2.0000
101 Ca Ca core 8.1382567 8.8672722 -13.8631235 2.0000
102 C C core 2.0345642 2.9809295 -2.7726247 1.1350
103 C C core 8.2928823 2.9809295 -2.7726247 1.1350
104 C C core 8.6855542 15.0179218 -3.3887635 1.1350
105 C C core 14.9438723 15.0179218 -3.3887635 1.1350
106 C C core 6.1036925 11.9992342 -4.0049023 1.1350
107 C C core 12.3620106 11.9992342 -4.0049023 1.1350
108 C C core 3.5218309 8.9805466 -4.6210412 1.1350
109 C C core 9.7801490 8.9805466 -4.6210412 1.1350
110 C C core 7.1982874 5.9618590 -5.2371800 1.1350
111 C C core 13.4566055 5.9618590 -5.2371800 1.1350
112 C C core 4.6164258 2.9431714 -5.8533188 1.1350
113 C C core 10.8747439 2.9431714 -5.8533188 1.1350
114 C C core 5.0090977 14.9801636 -6.4694576 1.1350
115 C C core 11.2674158 14.9801636 -6.4694576 1.1350
116 C C core 2.4272361 11.9614760 -7.0855965 1.1350
117 C C core 8.6855542 11.9614760 -7.0855965 1.1350
118 C C core 6.1036925 8.9427884 -7.7017353 1.1350
119 C C core 12.3620106 8.9427884 -7.7017353 1.1350
120 C C core 3.5218309 5.9241008 -8.3178741 1.1350
121 C C core 9.7801490 5.9241008 -8.3178741 1.1350
122 C C core 0.9399693 2.9054132 -8.9340129 1.1350
123 C C core 7.1982874 2.9054132 -8.9340129 1.1350
124 C C core 7.5909593 14.9424055 -9.5501517 1.1350
125 C C core 13.8492774 14.9424055 -9.5501517 1.1350
126 C C core 5.0090977 11.9237179 -10.1662906 1.1350
127 C C core 11.2674158 11.9237179 -10.1662906 1.1350
128 C C core 2.4272361 8.9050303 -10.7824294 1.1350
129 C C core 8.6855542 8.9050303 -10.7824294 1.1350
130 C C core 6.1036925 5.8863427 -11.3985682 1.1350
131 C C core 12.3620106 5.8863427 -11.3985682 1.1350
132 C C core 3.5218309 2.8676551 -12.0147070 1.1350
133 C C core 9.7801490 2.8676551 -12.0147070 1.1350
134 C C core 3.9145028 14.9046474 -12.6308459 1.1350
135 C C core 10.1728209 14.9046474 -12.6308459 1.1350
136 C C core 7.5909593 11.8859598 -13.2469847 1.1350
137 C C core 13.8492774 11.8859598 -13.2469847 1.1350
138 C C core 5.0090977 8.8672722 -13.8631235 1.1350
139 C C core 11.2674158 8.8672722 -13.8631235 1.1350
140 O O core 2.0345642 3.7426110 -1.8513555 0.5870
141 O O core 9.2090735 2.9903390 -2.0049004 0.5870
142 O O core 8.6855542 15.7796032 -2.4674944 0.5870
143 O O core 7.3766910 3.7332014 -2.6190798 0.5870
144 O O core 15.8600635 15.0273313 -2.6210392 0.5870
145 O O core 2.9507554 2.2286575 -2.9261696 0.5870
146 O O core 12.3620106 12.7609156 -3.0836332 0.5870
147 O O core 14.0276810 15.7701937 -3.2352187 0.5870
148 O O core 7.0198838 12.0086437 -3.2371780 0.5870
149 O O core 1.1183729 2.9715200 -3.5403490 0.5870
150 O O core 9.6017454 14.2656498 -3.5423084 0.5870
151 O O core 8.2928823 2.2192480 -3.6938939 0.5870
152 O O core 3.5218309 9.7422280 -3.6997720 0.5870
153 O O core 5.1875013 12.7515061 -3.8513575 0.5870
154 O O core 10.6963403 8.9899561 -3.8533169 0.5870
155 O O core 7.7693629 15.0085123 -4.1564878 0.5870
156 O O core 13.2782019 11.2469622 -4.1584472 0.5870
157 O O core 14.9438723 14.2562403 -4.3100327 0.5870
158 O O core 7.1982874 6.7235404 -4.3159108 0.5870
159 O O core 8.8639578 9.7328185 -4.4674963 0.5870
160 O O core 14.3727968 5.9712685 -4.4694557 0.5870
161 O O core 11.4458194 11.9898247 -4.7726266 0.5870
162 O O core 4.4380222 8.2282746 -4.7745860 0.5870
163 O O core 6.1036925 11.2375527 -4.9261715 0.5870
164 O O core 10.8747439 3.7048528 -4.9320497 0.5870
165 O O core 12.5404143 6.7141309 -5.0836351 0.5870
166 O O core 5.5326170 2.9525809 -5.0855945 0.5870
167 O O core 2.6056397 8.9711371 -5.3887655 0.5870
168 O O core 8.1144787 5.2095870 -5.3907248 0.5870
169 O O core 9.7801490 8.2188651 -5.5423103 0.5870
170 O O core 5.0090977 15.7418451 -5.5481885 0.5870
171 O O core 3.7002346 3.6954433 -5.6997740 0.5870
172 O O core 12.1836070 14.9895732 -5.7017333 0.5870
173 O O core 6.2820962 5.9524495 -6.0049043 0.5870
174 O O core 11.7909351 2.1908994 -6.0068637 0.5870
175 O O core 13.4566055 5.2001775 -6.1584491 0.5870
176 O O core 8.6855542 12.7231575 -6.1643273 0.5870
177 O O core 10.3512245 15.7324356 -6.3159128 0.5870
178 O O core 3.3434273 11.9708856 -6.3178722 0.5870
179 O O core 9.9585527 2.9337619 -6.6210431 0.5870
180 O O core 5.9252889 14.2278917 -6.6230025 0.5870
181 O O core 4.6164258 2.1814899 -6.7745880 0.5870
182 O O core 12.3620106 9.7044699 -6.7804661 0.5870
183 O O core 1.5110448 12.7137480 -6.9320516 0.5870
184 O O core 7.0198838 8.9521980 -6.9340110 0.5870
185 O O core 4.0929064 14.9707541 -7.2371819 0.5870
186 O O core 9.6017454 11.2092041 -7.2391413 0.5870
187 O O core 11.2674158 14.2184822 -7.3907268 0.5870
188 O O core 3.5218309 6.6857823 -7.3966049 0.5870
189 O O core 5.1875013 9.6950604 -7.5481904 0.5870
190 O O core 10.6963403 5.9335104 -7.5501498 0.5870
191 O O core 7.7693629 11.9520665 -7.8533208 0.5870
192 O O core 13.2782019 8.1905165 -7.8552801 0.5870
193 O O core 2.4272361 11.1997946 -8.0068656 0.5870
194 O O core 7.1982874 3.6670947 -8.0127438 0.5870
195 O O core 8.8639578 6.6763728 -8.1643292 0.5870
196 O O core 1.8561606 2.9148228 -8.1662886 0.5870
197 O O core 11.4458194 8.9333789 -8.4694596 0.5870
198 O O core 4.4380222 5.1718289 -8.4714190 0.5870
199 O O core 6.1036925 8.1811070 -8.6230044 0.5870
200 O O core 13.8492774 15.7040870 -8.6288826 0.5870
201 O O core 0.0237781 3.6576852 -8.7804681 0.5870
202 O O core 8.5071505 14.9518150 -8.7824274 0.5870
203 O O core 2.6056397 5.9146913 -9.0855984 0.5870
204 O O core 8.1144787 2.1531413 -9.0875578 0.5870
205 O O core 9.7801490 5.1624194 -9.2391433 0.5870
206 O O core 5.0090977 12.6853994 -9.2450214 0.5870
207 O O core 6.6747680 15.6946775 -9.3966069 0.5870
208 O O core 12.1836070 11.9331274 -9.3985663 0.5870
209 O O core 6.2820962 2.8960037 -9.7017372 0.5870
210 O O core 14.7654686 14.1901336 -9.7036966 0.5870
211 O O core 0.9399693 2.1437318 -9.8552821 0.5870
212 O O core 8.6855542 9.6667118 -9.8611602 0.5870
213 O O core 10.3512245 12.6759899 -10.0127457 0.5870
214 O O core 3.3434273 8.9144398 -10.0147051 0.5870
215 O O core 12.9330861 14.9329960 -10.3178760 0.5870
216 O O core 5.9252889 11.1714460 -10.3198354 0.5870
217 O O core 7.5909593 14.1807241 -10.4714209 0.5870
218 O O core 12.3620106 6.6480242 -10.4772991 0.5870
219 O O core 1.5110448 9.6573023 -10.6288845 0.5870
220 O O core 7.0198838 5.8957522 -10.6308439 0.5870
221 O O core 4.0929064 11.9143084 -10.9340149 0.5870
222 O O core 9.6017454 8.1527584 -10.9359742 0.5870
223 O O core 11.2674158 11.1620365 -11.0875597 0.5870
224 O O core 3.5218309 3.6293366 -11.0934379 0.5870
225 O O core 5.1875013 6.6386147 -11.2450234 0.5870
226 O O core 10.6963403 2.8770646 -11.2469827 0.5870
227 O O core 7.7693629 8.8956208 -11.5501537 0.5870
228 O O core 13.2782019 5.1340708 -11.5521131 0.5870
229 O O core 2.4272361 8.1433489 -11.7036985 0.5870
230 O O core 10.1728209 15.6663289 -11.7095767 0.5870
231 O O core 8.8639578 3.6199271 -11.8611622 0.5870
232 O O core 4.8306940 14.9140569 -11.8631216 0.5870
233 O O core 11.4458194 5.8769332 -12.1662925 0.5870
234 O O core 4.4380222 2.1153832 -12.1682519 0.5870
235 O O core 6.1036925 5.1246613 -12.3198374 0.5870
236 O O core 13.8492774 12.6476413 -12.3257155 0.5870
237 O O core 2.9983116 15.6569194 -12.4773010 0.5870
238 O O core 8.5071505 11.8953693 -12.4792604 0.5870
239 O O core 2.6056397 2.8582456 -12.7824313 0.5870
240 O O core 11.0890121 14.1523754 -12.7843907 0.5870
241 O O core 9.7801490 2.1059737 -12.9359762 0.5870
242 O O core 5.0090977 9.6289537 -12.9418543 0.5870
243 O O core 6.6747680 12.6382318 -13.0934398 0.5870
244 O O core 12.1836070 8.8766817 -13.0953992 0.5870
245 O O core 9.2566297 14.8952379 -13.3985702 0.5870
246 O O core 14.7654686 11.1336878 -13.4005295 0.5870
247 O O core 3.9145028 14.1429659 -13.5521150 0.5870
248 O O core 10.3512245 9.6195442 -13.7095786 0.5870
249 O O core 12.9330861 11.8765503 -14.0147090 0.5870
250 O O core 5.9252889 8.1150002 -14.0166684 0.5870
251 O O core 7.5909593 11.1242783 -14.1682538 0.5870
252 O O core 4.0929064 8.8578627 -14.6308478 0.5870
253 O O core 11.2674158 8.1055907 -14.7843927 0.5870
254 O O shell 2.0345642 3.7393019 -1.8553579 -1.6320
255 O O shell 9.2050932 2.9902981 -2.0082357 -1.6320
256 O O shell 8.6855542 15.7762942 -2.4714967 -1.6320
257 O O shell 7.3806714 3.7299333 -2.6197469 -1.6320
258 O O shell 15.8560832 15.0272904 -2.6243745 -1.6320
259 O O shell 2.9467751 2.2319257 -2.9255025 -1.6320
260 O O shell 12.3620106 12.7576066 -3.0876356 -1.6320
261 O O shell 14.0316613 15.7669256 -3.2358857 -1.6320
262 O O shell 7.0159035 12.0086028 -3.2405134 -1.6320
263 O O shell 1.1223532 2.9715609 -3.5370137 -1.6320
264 O O shell 9.5977651 14.2689180 -3.5416413 -1.6320
265 O O shell 8.2928823 2.2225571 -3.6898915 -1.6320
266 O O shell 3.5218309 9.7389190 -3.7037744 -1.6320
267 O O shell 5.1914816 12.7482380 -3.8520245 -1.6320
268 O O shell 10.6923600 8.9899152 -3.8566522 -1.6320
269 O O shell 7.7733432 15.0085531 -4.1531525 -1.6320
270 O O shell 13.2742216 11.2502304 -4.1577801 -1.6320
271 O O shell 14.9438723 14.2595493 -4.3060303 -1.6320
272 O O shell 7.1982874 6.7202314 -4.3199132 -1.6320
273 O O shell 8.8679381 9.7295504 -4.4681634 -1.6320
274 O O shell 14.3688164 5.9712276 -4.4727910 -1.6320
275 O O shell 11.4497997 11.9898655 -4.7692913 -1.6320
276 O O shell 4.4340419 8.2315428 -4.7739190 -1.6320
277 O O shell 6.1036925 11.2408617 -4.9221691 -1.6320
278 O O shell 10.8747439 3.7015438 -4.9360520 -1.6320
279 O O shell 12.5443946 6.7108628 -5.0843022 -1.6320
280 O O shell 5.5286367 2.9525400 -5.0889298 -1.6320
281 O O shell 2.6096200 8.9711779 -5.3854302 -1.6320
282 O O shell 8.1104983 5.2128552 -5.3900578 -1.6320
283 O O shell 9.7801490 8.2221741 -5.5383079 -1.6320
284 O O shell 5.0090977 15.7385361 -5.5521909 -1.6320
285 O O shell 3.7042149 3.6921752 -5.7004410 -1.6320
286 O O shell 12.1796267 14.9895323 -5.7050686 -1.6320
287 O O shell 6.2860765 5.9524903 -6.0015690 -1.6320
288 O O shell 11.7869548 2.1941676 -6.0061966 -1.6320
289 O O shell 13.4566055 5.2034865 -6.1544468 -1.6320
290 O O shell 8.6855542 12.7198485 -6.1683297 -1.6320
291 O O shell 10.3552048 15.7291674 -6.3165798 -1.6320
292 O O shell 3.3394470 11.9708447 -6.3212075 -1.6320
293 O O shell 9.9625330 2.9338027 -6.6177078 -1.6320
294 O O shell 5.9213086 14.2311599 -6.6223354 -1.6320
295 O O shell 4.6164258 2.1847989 -6.7705856 -1.6320
296 O O shell 12.3620106 9.7011609 -6.7844685 -1.6320
297 O O shell 1.5150251 12.7104798 -6.9327187 -1.6320
298 O O shell 7.0159035 8.9521571 -6.9373463 -1.6320
299 O O shell 4.0968867 14.9707950 -7.2338466 -1.6320
300 O O shell 9.5977651 11.2124723 -7.2384743 -1.6320
301 O O shell 11.2674158 14.2217912 -7.3867244 -1.6320
302 O O shell 3.5218309 6.6824733 -7.4006073 -1.6320
303 O O shell 5.1914816 9.6917922 -7.5488575 -1.6320
304 O O shell 10.6923600 5.9334695 -7.5534851 -1.6320
305 O O shell 7.7733432 11.9521074 -7.8499854 -1.6320
306 O O shell 13.2742216 8.1937847 -7.8546131 -1.6320
307 O O shell 2.4272361 11.2031036 -8.0028632 -1.6320
308 O O shell 7.1982874 3.6637857 -8.0167461 -1.6320
309 O O shell 8.8679381 6.6731046 -8.1649963 -1.6320
310 O O shell 1.8521802 2.9147819 -8.1696239 -1.6320
311 O O shell 11.4497997 8.9334198 -8.4661243 -1.6320
312 O O shell 4.4340419 5.1750971 -8.4707519 -1.6320
313 O O shell 6.1036925 8.1844160 -8.6190021 -1.6320
314 O O shell 13.8492774 15.7007779 -8.6328850 -1.6320
315 O O shell 0.0277584 3.6544170 -8.7811351 -1.6320
316 O O shell 8.5031702 14.9517742 -8.7857628 -1.6320
317 O O shell 2.6096200 5.9147322 -9.0822631 -1.6320
318 O O shell 8.1104983 2.1564095 -9.0868907 -1.6320
319 O O shell 9.7801490 5.1657284 -9.2351409 -1.6320
320 O O shell 5.0090977 12.6820903 -9.2490238 -1.6320
321 O O shell 6.6787484 15.6914093 -9.3972739 -1.6320
322 O O shell 12.1796267 11.9330866 -9.4019016 -1.6320
323 O O shell 6.2860765 2.8960446 -9.6984019 -1.6320
324 O O shell 14.7614883 14.1934017 -9.7030295 -1.6320
325 O O shell 0.9399693 2.1470408 -9.8512797 -1.6320
326 O O shell 8.6855542 9.6634027 -9.8651626 -1.6320
327 O O shell 10.3552048 12.6727217 -10.0134128 -1.6320
328 O O shell 3.3394470 8.9143990 -10.0180404 -1.6320
329 O O shell 12.9370665 14.9330369 -10.3145407 -1.6320
330 O O shell 5.9213086 11.1747141 -10.3191684 -1.6320
331 O O shell 7.5909593 14.1840331 -10.4674185 -1.6320
332 O O shell 12.3620106 6.6447151 -10.4813014 -1.6320
333 O O shell 1.5150251 9.6540341 -10.6295516 -1.6320
334 O O shell 7.0159035 5.8957114 -10.6341792 -1.6320
335 O O shell 4.0968867 11.9143493 -10.9306796 -1.6320
336 O O shell 9.5977651 8.1560265 -10.9353072 -1.6320
337 O O shell 11.2674158 11.1653455 -11.0835573 -1.6320
338 O O shell 3.5218309 3.6260275 -11.0974402 -1.6320
339 O O shell 5.1914816 6.6353465 -11.2456904 -1.6320
340 O O shell 10.6923600 2.8770238 -11.2503180 -1.6320
341 O O shell 7.7733432 8.8956617 -11.5468184 -1.6320
342 O O shell 13.2742216 5.1373389 -11.5514460 -1.6320
343 O O shell 2.4272361 8.1466579 -11.6996962 -1.6320
344 O O shell 10.1728209 15.6630198 -11.7135791 -1.6320
345 O O shell 8.8679381 3.6166589 -11.8618292 -1.6320
346 O O shell 4.8267137 14.9140160 -11.8664569 -1.6320
347 O O shell 11.4497997 5.8769741 -12.1629572 -1.6320
348 O O shell 4.4340419 2.1186513 -12.1675848 -1.6320
349 O O shell 6.1036925 5.1279703 -12.3158350 -1.6320
350 O O shell 13.8492774 12.6443322 -12.3297179 -1.6320
351 O O shell 3.0022919 15.6536512 -12.4779681 -1.6320
352 O O shell 8.5031702 11.8953284 -12.4825957 -1.6320
353 O O shell 2.6096200 2.8582865 -12.7790960 -1.6320
354 O O shell 11.0850318 14.1556436 -12.7837237 -1.6320
355 O O shell 9.7801490 2.1092827 -12.9319738 -1.6320
356 O O shell 5.0090977 9.6256446 -12.9458567 -1.6320
357 O O shell 6.6787484 12.6349636 -13.0941069 -1.6320
358 O O shell 12.1796267 8.8766408 -13.0987345 -1.6320
359 O O shell 9.2606100 14.8952788 -13.3952348 -1.6320
360 O O shell 14.7614883 11.1369560 -13.3998625 -1.6320
361 O O shell 3.9145028 14.1462750 -13.5481126 -1.6320
362 O O shell 10.3552048 9.6162760 -13.7102457 -1.6320
363 O O shell 12.9370665 11.8765912 -14.0113737 -1.6320
364 O O shell 5.9213086 8.1182684 -14.0160013 -1.6320
365 O O shell 7.5909593 11.1275874 -14.1642515 -1.6320
366 O O shell 4.0968867 8.8579036 -14.6275125 -1.6320
367 O O shell 11.2674158 8.1088998 -14.7803903 -1.6320
-------------------------------------------------------------------
ENERGY BREAKDOWN
------------------------------------------------
Repulsive Energy = -60.64172738 eV
Real = -428.66183175 eV
Reciprocal = 0.02824909 eV
Electrostatic = -428.63358266 eV
Two-body Energy = -489.27531004 eV
Polarization Energy = 0.16420812 eV
Three-Body Energy = 0.00000000 eV
Four-Body Energy = 0.00000000 eV
Boundary Interaction = -19.00195281 eV
Total Energy = -489.11110191 eV
------------------------------------------------
Attachment Energy = -4.93237194 eV/mol
Slice Energy = -56.20638547 eV/mol
------------------------------------------------
Surface Energy = 0.8082 (43.2963) J/m^2
------------------------------------------------
GRADIENTS
BLOCK A REGION 1 (REGION 1A)
---------------------------------------------------------------------
Ion Type Gradients
---------------------------------------------------------------------
block A fixed 6.4063657e-02 -1.9763733e-01 -1.0148130e-02
0 Ca core -5.2680789e-02 6.8376244e-02 -4.0016047e-02
1 Ca core -1.2231361e-02 5.7184581e-02 -2.2440042e-02
2 Ca core 5.1084361e-03 1.5990395e-02 -9.4626168e-03
3 Ca core 2.1837203e-02 6.1818628e-03 -1.2418808e-02
4 Ca core 1.7615086e-02 4.8477354e-03 -8.5851253e-03
5 Ca core 1.4056463e-03 1.8585409e-02 -5.9153888e-03
6 Ca core -2.0554275e-03 1.5731040e-02 -7.3652824e-03
7 Ca core 1.3610114e-02 4.5722244e-04 -9.0877510e-03
8 C core 1.7789444e-02 -8.8505971e-02 -9.9298886e-02
9 C core 1.7788563e-02 -8.9605696e-02 -1.0064367e-01
10 C core -1.6363145e-02 -4.2069474e-03 -6.9051007e-02
11 C core -1.8772743e-02 -7.8061621e-04 -6.7337580e-02
12 C core -1.3246568e-02 -7.8793614e-03 -6.7169622e-02
13 C core -1.7386300e-02 -3.8999886e-03 -6.6487822e-02
14 C core -1.4981164e-02 -7.1343515e-03 -6.6476390e-02
15 C core -1.1432852e-02 -1.0300047e-02 -6.7890357e-02
16 O core 6.8769747e-03 -8.2541237e-02 -9.3104712e-02
17 O core 6.8833304e-02 -2.5131053e-02 -1.1575146e-01
18 O core -3.4276607e-02 4.6474886e-02 -9.9668464e-02
19 O core -6.4485045e-02 -1.0963181e-01 -4.2936309e-02
20 O core 2.8106524e-02 -4.8453430e-03 -1.0838063e-01
21 O core 3.0971685e-02 -1.5288812e-02 -2.3032374e-02
22 O core -3.0610703e-02 4.4205812e-02 -9.7495572e-02
23 O core -1.7597304e-02 1.5500185e-02 -1.0196017e-02
24 O core 2.9347520e-02 -4.8421407e-03 -1.0753141e-01
25 O core -2.6623371e-02 -2.3320497e-02 -1.9295452e-02
26 O core 1.1720653e-02 -1.3939114e-02 -1.5358903e-02
27 O core 6.8780642e-03 -1.8730784e-02 -1.5840737e-02
28 O core -3.0205263e-02 4.3805025e-02 -9.7951593e-02
29 O core -1.8247999e-02 1.1442658e-02 -9.6731904e-03
30 O core 3.0101910e-02 -7.5894236e-03 -1.0766729e-01
31 O core -8.9993536e-03 3.4183728e-03 -5.5509743e-03
32 O core 1.2448137e-02 -1.4346165e-02 -1.4813159e-02
33 O core 1.2400802e-03 -6.6972259e-03 -6.9790409e-03
34 O core -1.7808550e-02 1.0845131e-02 -9.7978025e-03
35 O core -8.6355347e-03 3.3879142e-04 -5.1757444e-03
36 O core 1.3375950e-02 -1.8023232e-02 -1.4509967e-02
37 O core 1.3510000e-03 -7.8483680e-03 -6.8585191e-03
38 O core -8.1432816e-03 -2.8144592e-04 -5.3712790e-03
39 O core 3.0802127e-03 -9.8308418e-03 -6.1631654e-03
40 O shell -1.9127226e-02 1.3927543e-01 1.4934090e-01
41 O shell -1.6864780e-01 6.3677017e-02 1.8520841e-01
42 O shell 6.3195077e-02 -8.6923614e-02 1.4882207e-01
43 O shell 1.5655545e-01 1.7249630e-01 8.6607527e-02
44 O shell -5.7041293e-02 1.2052132e-02 1.6415036e-01
45 O shell -8.6266718e-02 4.1651763e-02 5.8116592e-02
46 O shell 5.3042528e-02 -8.0659629e-02 1.4279908e-01
47 O shell 4.7160309e-02 -4.2206994e-02 2.2686595e-02
48 O shell -6.0490539e-02 1.2051043e-02 1.6179150e-01
49 O shell 7.4174223e-02 6.0303424e-02 5.1193136e-02
50 O shell -3.2594337e-02 3.8094484e-02 3.6743034e-02
51 O shell -1.9130228e-02 5.2220397e-02 4.3813685e-02
52 O shell 5.1909545e-02 -7.9530261e-02 1.4406749e-01
53 O shell 4.8927850e-02 -3.0999584e-02 2.1228859e-02
54 O shell -6.2600299e-02 1.9690606e-02 1.6216226e-01
55 O shell 2.5147860e-02 -9.3931192e-03 1.5205291e-02
56 O shell -3.4627504e-02 3.9229951e-02 3.5218973e-02
57 O shell -3.4234718e-03 1.8786025e-02 1.9183713e-02
58 O shell 4.7697902e-02 -2.9327239e-02 2.1574529e-02
59 O shell 2.4120705e-02 -8.4855948e-04 1.4150669e-02
60 O shell -3.7219819e-02 4.9431538e-02 3.4382693e-02
61 O shell -3.7360655e-03 2.1984663e-02 1.8844137e-02
62 O shell 2.2744917e-02 8.8767999e-04 1.4692481e-02
63 O shell -8.5378632e-03 2.7508998e-02 1.6914305e-02
---------------------------------------------------------------------
Gnorm = 11.43937379
MINIMISER SETTINGS
------------------------------------------------------------------------------
Minimizer: (bfgs) BFGS using analytical hessian
Line Minimization: (dbrent) gradient based interpolation
Maximum Iterations: 50 cycles
Hessian Update: 10 cycles
Energy Tolerance: 1.00000000e-05
Distance Tolerance: 1.00000000e-03
Gradient Tolerance: 1.00000000e-03
------------------------------------------------------------------------------
BEGIN BFGS MINIMIZATION
--------------------------------------------------------------------------
Calculating hessian
Cycle 0: Energy = -489.1111019 Gnorm = 11.43937 Cpu = 4.66
Cycle 1: Energy = -489.7112979 Gnorm = 9.63979 Cpu = 22.68
Cycle 2: Energy = -490.0794614 Gnorm = 6.34202 Cpu = 46.76
Cycle 3: Energy = -490.1801102 Gnorm = 3.58385 Cpu = 64.74
Cycle 4: Energy = -490.2295021 Gnorm = 1.33188 Cpu = 80.75
Cycle 5: Energy = -490.2532959 Gnorm = 1.80805 Cpu = 98.86
Cycle 6: Energy = -490.2719777 Gnorm = 1.94337 Cpu = 115.14
Cycle 7: Energy = -490.2862702 Gnorm = 0.80703 Cpu = 131.26
Cycle 8: Energy = -490.2925770 Gnorm = 0.91908 Cpu = 147.21
Cycle 9: Energy = -490.2981667 Gnorm = 0.83392 Cpu = 163.17
Calculating hessian
Cycle 10: Energy = -490.3004869 Gnorm = 0.59885 Cpu = 181.47
Cycle 11: Energy = -490.3051815 Gnorm = 0.19185 Cpu = 195.41
Cycle 12: Energy = -490.3053299 Gnorm = 0.02493 Cpu = 209.43
Cycle 13: Energy = -490.3053614 Gnorm = 0.02825 Cpu = 223.43
Change in energy test satisfied
Line Minimizer Profile
------------------------------------------
dbrent 14 77 5.50
bracket 14 38 2.71
------------------------------------------
BLOCK A REGION 1 (REGION 1A)
--------------------------------------------------------------------------------
No Ion Type Coordinates Displacement
--------------------------------------------------------------------------------
0 Ca Ca core 0.1113047 -0.3414858 -0.1953421 0.11130 -0.34149 0.11273
1 Ca Ca core 6.4334367 -0.2668270 -0.3252318 0.17512 -0.26683 -0.01716
2 Ca Ca core 6.6674347 11.9342120 -0.9524532 0.01644 -0.10278 -0.02824
3 Ca Ca core 12.9606692 11.9260882 -0.9884354 0.05136 -0.11090 -0.06423
4 Ca Ca core 4.0755994 8.9484114 -1.5663429 0.00647 -0.06989 -0.02600
5 Ca Ca core 10.3348277 8.9619909 -1.5549260 0.00738 -0.05631 -0.01458
6 Ca Ca core 1.5126211 5.9372391 -2.1459545 0.02535 -0.06238 0.01053
7 Ca Ca core 7.7848176 5.9545090 -2.1714184 0.03923 -0.04511 -0.01493
8 C C core 3.1924849 -0.2040820 -0.2992209 0.06333 -0.20408 0.00885
9 C C core 9.5347381 -0.2186898 -0.3798171 0.14726 -0.21869 -0.07175
10 C C core 3.5087674 11.8170332 -0.8651150 -0.01306 -0.21996 0.05909
11 C C core 9.8254830 11.9425973 -0.9450910 0.04533 -0.09439 -0.02088
12 C C core 7.2484088 8.9629422 -1.5482977 0.05012 -0.05536 -0.00795
13 C C core 13.4665011 8.9355458 -1.5450495 0.00990 -0.08276 -0.00470
14 C C core 4.6190377 5.9393255 -2.1534505 0.00261 -0.06029 0.00304
15 C C core 10.8948669 5.9391363 -2.1330725 0.02012 -0.06048 0.02341
16 O O core 9.5888779 0.3986403 0.6345690 0.20140 -0.36304 0.02137
17 O O core 4.2800862 -0.0170878 0.1574263 0.23474 -0.02650 -0.30223
18 O O core 3.3601533 12.5573525 0.0578272 -0.16168 -0.24132 0.06077
19 O O core 2.1928467 0.2514712 0.1681736 -0.02012 -0.50080 0.32270
20 O O core 10.8189927 12.0498809 -0.2938724 0.12265 0.00348 -0.13739
21 O O core 10.4711958 -0.8931314 -0.7108212 0.16753 -0.14086 -0.24921
22 O O core 7.3085300 9.8200782 -0.7211570 0.11024 0.04009 -0.10208
23 O O core 8.8742296 12.6338892 -0.7233395 0.01027 -0.15538 0.04732
24 O O core 14.4607598 8.9712859 -0.8872329 0.08796 -0.05643 -0.11461
25 O O core 8.5495427 -0.2056732 -1.0637507 0.07826 -0.19626 0.01204
26 O O core 4.4913499 11.1433605 -0.9664627 0.05333 -0.14136 0.11129
27 O O core 3.0883506 -0.9229734 -1.2596589 -0.04081 -0.16129 -0.03032
28 O O core 10.8545838 6.8112331 -1.3209960 -0.02016 0.04993 -0.08578
29 O O core 12.5561531 9.6827718 -1.3315209 0.01574 -0.08780 0.05528
30 O O core 5.6330616 5.9465323 -1.5259784 0.10044 -0.06249 -0.13722
31 O O core 2.6745378 11.7906627 -1.7246577 0.06890 -0.23692 -0.03273
32 O O core 8.1417606 8.1773382 -1.6782660 0.02728 -0.08869 0.01563
33 O O core 9.7971440 11.1805947 -1.8674090 0.01699 -0.09472 -0.02193
34 O O core 3.7270275 6.6978527 -1.9066598 0.02679 -0.05404 0.09628
35 O O core 6.3038862 8.9186143 -2.2850484 0.02179 -0.09028 0.02302
36 O O core 11.8262004 5.1895787 -2.1934492 0.03527 -0.05777 0.11658
37 O O core 13.3976798 8.1679645 -2.4628796 -0.05893 -0.08866 -0.00126
38 O O core 9.9993590 5.8331542 -2.9235281 0.04081 -0.15705 0.00068
39 O O core 4.5032897 5.1779648 -3.0720487 -0.11314 -0.05997 0.00571
40 O O shell 9.5888949 0.3938075 0.6271206 0.20142 -0.36456 0.01792
41 O O shell 4.2774121 -0.0193950 0.1531907 0.23604 -0.02876 -0.30313
42 O O shell 3.3600940 12.5562903 0.0508328 -0.16174 -0.23907 0.05777
43 O O shell 2.1947668 0.2470037 0.1637995 -0.02218 -0.50200 0.31899
44 O O shell 10.8153347 12.0491063 -0.2993670 0.12297 0.00275 -0.13955
45 O O shell 10.4679050 -0.8911262 -0.7086541 0.16822 -0.14212 -0.24771
46 O O shell 7.3070281 9.8177505 -0.7271944 0.10874 0.04107 -0.10411
47 O O shell 8.8783235 12.6318816 -0.7247379 0.01039 -0.15411 0.04659
48 O O shell 14.4574546 8.9707703 -0.8929035 0.08864 -0.05690 -0.11695
49 O O shell 8.5524117 -0.2060945 -1.0613162 0.07715 -0.19673 0.01114
50 O O shell 4.4873186 11.1458653 -0.9668241 0.05328 -0.14212 0.11026
51 O O shell 3.0888976 -0.9206527 -1.2557264 -0.04026 -0.16228 -0.03039
52 O O shell 10.8536421 6.8088684 -1.3269796 -0.02110 0.05088 -0.08776
53 O O shell 12.5596649 9.6801423 -1.3330093 0.01527 -0.08717 0.05446
54 O O shell 5.6295732 5.9461143 -1.5313921 0.10094 -0.06287 -0.13930
55 O O shell 2.6778366 11.7913938 -1.7210807 0.06822 -0.23623 -0.03248
56 O O shell 8.1382628 8.1802943 -1.6781919 0.02776 -0.08901 0.01503
57 O O shell 9.7974139 11.1837364 -1.8633705 0.01726 -0.09488 -0.02190
58 O O shell 3.7303828 6.6950799 -1.9084224 0.02617 -0.05354 0.09519
59 O O shell 6.3076368 8.9191329 -2.2820907 0.02156 -0.08980 0.02265
60 O O shell 11.8225091 5.1922398 -2.1940524 0.03555 -0.05837 0.11531
61 O O shell 13.3983742 8.1712170 -2.4590329 -0.05823 -0.08872 -0.00142
62 O O shell 10.0028756 5.8340824 -2.9203529 0.04034 -0.15617 0.00052
63 O O shell 4.5042716 5.1810146 -3.0682817 -0.11215 -0.06023 0.00547
--------------------------------------------------------------------------------
BLOCK A REGION 2 (REGION 2A)
--------------------------------------------------------------------------------
No Ion Type Coordinates Displacement
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64 Ca Ca core 5.1637232 2.9809295 -2.7726247 0.00000 0.00000 0.00000
65 Ca Ca core 11.4220413 2.9809295 -2.7726247 0.00000 0.00000 0.00000
66 Ca Ca core 5.5563951 15.0179218 -3.3887635 0.00000 0.00000 0.00000
67 Ca Ca core 11.8147132 15.0179218 -3.3887635 0.00000 0.00000 0.00000
68 Ca Ca core 2.9745335 11.9992342 -4.0049023 0.00000 0.00000 0.00000
69 Ca Ca core 9.2328516 11.9992342 -4.0049023 0.00000 0.00000 0.00000
70 Ca Ca core 6.6509900 8.9805466 -4.6210412 0.00000 0.00000 0.00000
71 Ca Ca core 12.9093081 8.9805466 -4.6210412 0.00000 0.00000 0.00000
72 Ca Ca core 4.0691284 5.9618590 -5.2371800 0.00000 0.00000 0.00000
73 Ca Ca core 10.3274465 5.9618590 -5.2371800 0.00000 0.00000 0.00000
74 Ca Ca core 1.4872667 2.9431714 -5.8533188 0.00000 0.00000 0.00000
75 Ca Ca core 7.7455848 2.9431714 -5.8533188 0.00000 0.00000 0.00000
76 Ca Ca core 8.1382567 14.9801636 -6.4694576 0.00000 0.00000 0.00000
77 Ca Ca core 14.3965748 14.9801636 -6.4694576 0.00000 0.00000 0.00000
78 Ca Ca core 5.5563951 11.9614760 -7.0855965 0.00000 0.00000 0.00000
79 Ca Ca core 11.8147132 11.9614760 -7.0855965 0.00000 0.00000 0.00000
80 Ca Ca core 2.9745335 8.9427884 -7.7017353 0.00000 0.00000 0.00000
81 Ca Ca core 9.2328516 8.9427884 -7.7017353 0.00000 0.00000 0.00000
82 Ca Ca core 6.6509900 5.9241008 -8.3178741 0.00000 0.00000 0.00000
83 Ca Ca core 12.9093081 5.9241008 -8.3178741 0.00000 0.00000 0.00000
84 Ca Ca core 4.0691284 2.9054132 -8.9340129 0.00000 0.00000 0.00000
85 Ca Ca core 10.3274465 2.9054132 -8.9340129 0.00000 0.00000 0.00000
86 Ca Ca core 4.4618002 14.9424055 -9.5501517 0.00000 0.00000 0.00000
87 Ca Ca core 10.7201183 14.9424055 -9.5501517 0.00000 0.00000 0.00000
88 Ca Ca core 8.1382567 11.9237179 -10.1662906 0.00000 0.00000 0.00000
89 Ca Ca core 14.3965748 11.9237179 -10.1662906 0.00000 0.00000 0.00000
90 Ca Ca core 5.5563951 8.9050303 -10.7824294 0.00000 0.00000 0.00000
91 Ca Ca core 11.8147132 8.9050303 -10.7824294 0.00000 0.00000 0.00000
92 Ca Ca core 2.9745335 5.8863427 -11.3985682 0.00000 0.00000 0.00000
93 Ca Ca core 9.2328516 5.8863427 -11.3985682 0.00000 0.00000 0.00000
94 Ca Ca core 6.6509900 2.8676551 -12.0147070 0.00000 0.00000 0.00000
95 Ca Ca core 12.9093081 2.8676551 -12.0147070 0.00000 0.00000 0.00000
96 Ca Ca core 7.0436619 14.9046474 -12.6308459 0.00000 0.00000 0.00000
97 Ca Ca core 13.3019800 14.9046474 -12.6308459 0.00000 0.00000 0.00000
98 Ca Ca core 4.4618002 11.8859598 -13.2469847 0.00000 0.00000 0.00000
99 Ca Ca core 10.7201183 11.8859598 -13.2469847 0.00000 0.00000 0.00000
100 Ca Ca core 1.8799386 8.8672722 -13.8631235 0.00000 0.00000 0.00000
101 Ca Ca core 8.1382567 8.8672722 -13.8631235 0.00000 0.00000 0.00000
102 C C core 2.0345642 2.9809295 -2.7726247 0.00000 0.00000 0.00000
103 C C core 8.2928823 2.9809295 -2.7726247 0.00000 0.00000 0.00000
104 C C core 8.6855542 15.0179218 -3.3887635 0.00000 0.00000 0.00000
105 C C core 14.9438723 15.0179218 -3.3887635 0.00000 0.00000 0.00000
106 C C core 6.1036925 11.9992342 -4.0049023 0.00000 0.00000 0.00000
107 C C core 12.3620106 11.9992342 -4.0049023 0.00000 0.00000 0.00000
108 C C core 3.5218309 8.9805466 -4.6210412 0.00000 0.00000 0.00000
109 C C core 9.7801490 8.9805466 -4.6210412 0.00000 0.00000 0.00000
110 C C core 7.1982874 5.9618590 -5.2371800 0.00000 0.00000 0.00000
111 C C core 13.4566055 5.9618590 -5.2371800 0.00000 0.00000 0.00000
112 C C core 4.6164258 2.9431714 -5.8533188 0.00000 0.00000 0.00000
113 C C core 10.8747439 2.9431714 -5.8533188 0.00000 0.00000 0.00000
114 C C core 5.0090977 14.9801636 -6.4694576 0.00000 0.00000 0.00000
115 C C core 11.2674158 14.9801636 -6.4694576 0.00000 0.00000 0.00000
116 C C core 2.4272361 11.9614760 -7.0855965 0.00000 0.00000 0.00000
117 C C core 8.6855542 11.9614760 -7.0855965 0.00000 0.00000 0.00000
118 C C core 6.1036925 8.9427884 -7.7017353 0.00000 0.00000 0.00000
119 C C core 12.3620106 8.9427884 -7.7017353 0.00000 0.00000 0.00000
120 C C core 3.5218309 5.9241008 -8.3178741 0.00000 0.00000 0.00000
121 C C core 9.7801490 5.9241008 -8.3178741 0.00000 0.00000 0.00000
122 C C core 0.9399693 2.9054132 -8.9340129 0.00000 0.00000 0.00000
123 C C core 7.1982874 2.9054132 -8.9340129 0.00000 0.00000 0.00000
124 C C core 7.5909593 14.9424055 -9.5501517 0.00000 0.00000 0.00000
125 C C core 13.8492774 14.9424055 -9.5501517 0.00000 0.00000 0.00000
126 C C core 5.0090977 11.9237179 -10.1662906 0.00000 0.00000 0.00000
127 C C core 11.2674158 11.9237179 -10.1662906 0.00000 0.00000 0.00000
128 C C core 2.4272361 8.9050303 -10.7824294 0.00000 0.00000 0.00000
129 C C core 8.6855542 8.9050303 -10.7824294 0.00000 0.00000 0.00000
130 C C core 6.1036925 5.8863427 -11.3985682 0.00000 0.00000 0.00000
131 C C core 12.3620106 5.8863427 -11.3985682 0.00000 0.00000 0.00000
132 C C core 3.5218309 2.8676551 -12.0147070 0.00000 0.00000 0.00000
133 C C core 9.7801490 2.8676551 -12.0147070 0.00000 0.00000 0.00000
134 C C core 3.9145028 14.9046474 -12.6308459 0.00000 0.00000 0.00000
135 C C core 10.1728209 14.9046474 -12.6308459 0.00000 0.00000 0.00000
136 C C core 7.5909593 11.8859598 -13.2469847 0.00000 0.00000 0.00000
137 C C core 13.8492774 11.8859598 -13.2469847 0.00000 0.00000 0.00000
138 C C core 5.0090977 8.8672722 -13.8631235 0.00000 0.00000 0.00000
139 C C core 11.2674158 8.8672722 -13.8631235 0.00000 0.00000 0.00000
140 O O core 2.0345642 3.7426110 -1.8513555 0.00000 0.00000 0.00000
141 O O core 9.2090735 2.9903390 -2.0049004 0.00000 0.00000 0.00000
142 O O core 8.6855542 15.7796032 -2.4674944 0.00000 0.00000 0.00000
143 O O core 7.3766910 3.7332014 -2.6190798 0.00000 0.00000 0.00000
144 O O core 15.8600635 15.0273313 -2.6210392 0.00000 0.00000 0.00000
145 O O core 2.9507554 2.2286575 -2.9261696 0.00000 0.00000 0.00000
146 O O core 12.3620106 12.7609156 -3.0836332 0.00000 0.00000 0.00000
147 O O core 14.0276810 15.7701937 -3.2352187 0.00000 0.00000 0.00000
148 O O core 7.0198838 12.0086437 -3.2371780 0.00000 0.00000 0.00000
149 O O core 1.1183729 2.9715200 -3.5403490 0.00000 0.00000 0.00000
150 O O core 9.6017454 14.2656498 -3.5423084 0.00000 0.00000 0.00000
151 O O core 8.2928823 2.2192480 -3.6938939 0.00000 0.00000 0.00000
152 O O core 3.5218309 9.7422280 -3.6997720 0.00000 0.00000 0.00000
153 O O core 5.1875013 12.7515061 -3.8513575 0.00000 0.00000 0.00000
154 O O core 10.6963403 8.9899561 -3.8533169 0.00000 0.00000 0.00000
155 O O core 7.7693629 15.0085123 -4.1564878 0.00000 0.00000 0.00000
156 O O core 13.2782019 11.2469622 -4.1584472 0.00000 0.00000 0.00000
157 O O core 14.9438723 14.2562403 -4.3100327 0.00000 0.00000 0.00000
158 O O core 7.1982874 6.7235404 -4.3159108 0.00000 0.00000 0.00000
159 O O core 8.8639578 9.7328185 -4.4674963 0.00000 0.00000 0.00000
160 O O core 14.3727968 5.9712685 -4.4694557 0.00000 0.00000 0.00000
161 O O core 11.4458194 11.9898247 -4.7726266 0.00000 0.00000 0.00000
162 O O core 4.4380222 8.2282746 -4.7745860 0.00000 0.00000 0.00000
163 O O core 6.1036925 11.2375527 -4.9261715 0.00000 0.00000 0.00000
164 O O core 10.8747439 3.7048528 -4.9320497 0.00000 0.00000 0.00000
165 O O core 12.5404143 6.7141309 -5.0836351 0.00000 0.00000 0.00000
166 O O core 5.5326170 2.9525809 -5.0855945 0.00000 0.00000 0.00000
167 O O core 2.6056397 8.9711371 -5.3887655 0.00000 0.00000 0.00000
168 O O core 8.1144787 5.2095870 -5.3907248 0.00000 0.00000 0.00000
169 O O core 9.7801490 8.2188651 -5.5423103 0.00000 0.00000 0.00000
170 O O core 5.0090977 15.7418451 -5.5481885 0.00000 0.00000 0.00000
171 O O core 3.7002346 3.6954433 -5.6997740 0.00000 0.00000 0.00000
172 O O core 12.1836070 14.9895732 -5.7017333 0.00000 0.00000 0.00000
173 O O core 6.2820962 5.9524495 -6.0049043 0.00000 0.00000 0.00000
174 O O core 11.7909351 2.1908994 -6.0068637 0.00000 0.00000 0.00000
175 O O core 13.4566055 5.2001775 -6.1584491 0.00000 0.00000 0.00000
176 O O core 8.6855542 12.7231575 -6.1643273 0.00000 0.00000 0.00000
177 O O core 10.3512245 15.7324356 -6.3159128 0.00000 0.00000 0.00000
178 O O core 3.3434273 11.9708856 -6.3178722 0.00000 0.00000 0.00000
179 O O core 9.9585527 2.9337619 -6.6210431 0.00000 0.00000 0.00000
180 O O core 5.9252889 14.2278917 -6.6230025 0.00000 0.00000 0.00000
181 O O core 4.6164258 2.1814899 -6.7745880 0.00000 0.00000 0.00000
182 O O core 12.3620106 9.7044699 -6.7804661 0.00000 0.00000 0.00000
183 O O core 1.5110448 12.7137480 -6.9320516 0.00000 0.00000 0.00000
184 O O core 7.0198838 8.9521980 -6.9340110 0.00000 0.00000 0.00000
185 O O core 4.0929064 14.9707541 -7.2371819 0.00000 0.00000 0.00000
186 O O core 9.6017454 11.2092041 -7.2391413 0.00000 0.00000 0.00000
187 O O core 11.2674158 14.2184822 -7.3907268 0.00000 0.00000 0.00000
188 O O core 3.5218309 6.6857823 -7.3966049 0.00000 0.00000 0.00000
189 O O core 5.1875013 9.6950604 -7.5481904 0.00000 0.00000 0.00000
190 O O core 10.6963403 5.9335104 -7.5501498 0.00000 0.00000 0.00000
191 O O core 7.7693629 11.9520665 -7.8533208 0.00000 0.00000 0.00000
192 O O core 13.2782019 8.1905165 -7.8552801 0.00000 0.00000 0.00000
193 O O core 2.4272361 11.1997946 -8.0068656 0.00000 0.00000 0.00000
194 O O core 7.1982874 3.6670947 -8.0127438 0.00000 0.00000 0.00000
195 O O core 8.8639578 6.6763728 -8.1643292 0.00000 0.00000 0.00000
196 O O core 1.8561606 2.9148228 -8.1662886 0.00000 0.00000 0.00000
197 O O core 11.4458194 8.9333789 -8.4694596 0.00000 0.00000 0.00000
198 O O core 4.4380222 5.1718289 -8.4714190 0.00000 0.00000 0.00000
199 O O core 6.1036925 8.1811070 -8.6230044 0.00000 0.00000 0.00000
200 O O core 13.8492774 15.7040870 -8.6288826 0.00000 0.00000 0.00000
201 O O core 0.0237781 3.6576852 -8.7804681 0.00000 0.00000 0.00000
202 O O core 8.5071505 14.9518150 -8.7824274 0.00000 0.00000 0.00000
203 O O core 2.6056397 5.9146913 -9.0855984 0.00000 0.00000 0.00000
204 O O core 8.1144787 2.1531413 -9.0875578 0.00000 0.00000 0.00000
205 O O core 9.7801490 5.1624194 -9.2391433 0.00000 0.00000 0.00000
206 O O core 5.0090977 12.6853994 -9.2450214 0.00000 0.00000 0.00000
207 O O core 6.6747680 15.6946775 -9.3966069 0.00000 0.00000 0.00000
208 O O core 12.1836070 11.9331274 -9.3985663 0.00000 0.00000 0.00000
209 O O core 6.2820962 2.8960037 -9.7017372 0.00000 0.00000 0.00000
210 O O core 14.7654686 14.1901336 -9.7036966 0.00000 0.00000 0.00000
211 O O core 0.9399693 2.1437318 -9.8552821 0.00000 0.00000 0.00000
212 O O core 8.6855542 9.6667118 -9.8611602 0.00000 0.00000 0.00000
213 O O core 10.3512245 12.6759899 -10.0127457 0.00000 0.00000 0.00000
214 O O core 3.3434273 8.9144398 -10.0147051 0.00000 0.00000 0.00000
215 O O core 12.9330861 14.9329960 -10.3178760 0.00000 0.00000 0.00000
216 O O core 5.9252889 11.1714460 -10.3198354 0.00000 0.00000 0.00000
217 O O core 7.5909593 14.1807241 -10.4714209 0.00000 0.00000 0.00000
218 O O core 12.3620106 6.6480242 -10.4772991 0.00000 0.00000 0.00000
219 O O core 1.5110448 9.6573023 -10.6288845 0.00000 0.00000 0.00000
220 O O core 7.0198838 5.8957522 -10.6308439 0.00000 0.00000 0.00000
221 O O core 4.0929064 11.9143084 -10.9340149 0.00000 0.00000 0.00000
222 O O core 9.6017454 8.1527584 -10.9359742 0.00000 0.00000 0.00000
223 O O core 11.2674158 11.1620365 -11.0875597 0.00000 0.00000 0.00000
224 O O core 3.5218309 3.6293366 -11.0934379 0.00000 0.00000 0.00000
225 O O core 5.1875013 6.6386147 -11.2450234 0.00000 0.00000 0.00000
226 O O core 10.6963403 2.8770646 -11.2469827 0.00000 0.00000 0.00000
227 O O core 7.7693629 8.8956208 -11.5501537 0.00000 0.00000 0.00000
228 O O core 13.2782019 5.1340708 -11.5521131 0.00000 0.00000 0.00000
229 O O core 2.4272361 8.1433489 -11.7036985 0.00000 0.00000 0.00000
230 O O core 10.1728209 15.6663289 -11.7095767 0.00000 0.00000 0.00000
231 O O core 8.8639578 3.6199271 -11.8611622 0.00000 0.00000 0.00000
232 O O core 4.8306940 14.9140569 -11.8631216 0.00000 0.00000 0.00000
233 O O core 11.4458194 5.8769332 -12.1662925 0.00000 0.00000 0.00000
234 O O core 4.4380222 2.1153832 -12.1682519 0.00000 0.00000 0.00000
235 O O core 6.1036925 5.1246613 -12.3198374 0.00000 0.00000 0.00000
236 O O core 13.8492774 12.6476413 -12.3257155 0.00000 0.00000 0.00000
237 O O core 2.9983116 15.6569194 -12.4773010 0.00000 0.00000 0.00000
238 O O core 8.5071505 11.8953693 -12.4792604 0.00000 0.00000 0.00000
239 O O core 2.6056397 2.8582456 -12.7824313 0.00000 0.00000 0.00000
240 O O core 11.0890121 14.1523754 -12.7843907 0.00000 0.00000 0.00000
241 O O core 9.7801490 2.1059737 -12.9359762 0.00000 0.00000 0.00000
242 O O core 5.0090977 9.6289537 -12.9418543 0.00000 0.00000 0.00000
243 O O core 6.6747680 12.6382318 -13.0934398 0.00000 0.00000 0.00000
244 O O core 12.1836070 8.8766817 -13.0953992 0.00000 0.00000 0.00000
245 O O core 9.2566297 14.8952379 -13.3985702 0.00000 0.00000 0.00000
246 O O core 14.7654686 11.1336878 -13.4005295 0.00000 0.00000 0.00000
247 O O core 3.9145028 14.1429659 -13.5521150 0.00000 0.00000 0.00000
248 O O core 10.3512245 9.6195442 -13.7095786 0.00000 0.00000 0.00000
249 O O core 12.9330861 11.8765503 -14.0147090 0.00000 0.00000 0.00000
250 O O core 5.9252889 8.1150002 -14.0166684 0.00000 0.00000 0.00000
251 O O core 7.5909593 11.1242783 -14.1682538 0.00000 0.00000 0.00000
252 O O core 4.0929064 8.8578627 -14.6308478 0.00000 0.00000 0.00000
253 O O core 11.2674158 8.1055907 -14.7843927 0.00000 0.00000 0.00000
254 O O shell 2.0345642 3.7393019 -1.8553579 0.00000 0.00000 0.00000
255 O O shell 9.2050932 2.9902981 -2.0082357 0.00000 0.00000 0.00000
256 O O shell 8.6855542 15.7762942 -2.4714967 0.00000 0.00000 0.00000
257 O O shell 7.3806714 3.7299333 -2.6197469 0.00000 0.00000 0.00000
258 O O shell 15.8560832 15.0272904 -2.6243745 0.00000 0.00000 0.00000
259 O O shell 2.9467751 2.2319257 -2.9255025 0.00000 0.00000 0.00000
260 O O shell 12.3620106 12.7576066 -3.0876356 0.00000 0.00000 0.00000
261 O O shell 14.0316613 15.7669256 -3.2358857 0.00000 0.00000 0.00000
262 O O shell 7.0159035 12.0086028 -3.2405134 0.00000 0.00000 0.00000
263 O O shell 1.1223532 2.9715609 -3.5370137 0.00000 0.00000 0.00000
264 O O shell 9.5977651 14.2689180 -3.5416413 0.00000 0.00000 0.00000
265 O O shell 8.2928823 2.2225571 -3.6898915 0.00000 0.00000 0.00000
266 O O shell 3.5218309 9.7389190 -3.7037744 0.00000 0.00000 0.00000
267 O O shell 5.1914816 12.7482380 -3.8520245 0.00000 0.00000 0.00000
268 O O shell 10.6923600 8.9899152 -3.8566522 0.00000 0.00000 0.00000
269 O O shell 7.7733432 15.0085531 -4.1531525 0.00000 0.00000 0.00000
270 O O shell 13.2742216 11.2502304 -4.1577801 0.00000 0.00000 0.00000
271 O O shell 14.9438723 14.2595493 -4.3060303 0.00000 0.00000 0.00000
272 O O shell 7.1982874 6.7202314 -4.3199132 0.00000 0.00000 0.00000
273 O O shell 8.8679381 9.7295504 -4.4681634 0.00000 0.00000 0.00000
274 O O shell 14.3688164 5.9712276 -4.4727910 0.00000 0.00000 0.00000
275 O O shell 11.4497997 11.9898655 -4.7692913 0.00000 0.00000 0.00000
276 O O shell 4.4340419 8.2315428 -4.7739190 0.00000 0.00000 0.00000
277 O O shell 6.1036925 11.2408617 -4.9221691 0.00000 0.00000 0.00000
278 O O shell 10.8747439 3.7015438 -4.9360520 0.00000 0.00000 0.00000
279 O O shell 12.5443946 6.7108628 -5.0843022 0.00000 0.00000 0.00000
280 O O shell 5.5286367 2.9525400 -5.0889298 0.00000 0.00000 0.00000
281 O O shell 2.6096200 8.9711779 -5.3854302 0.00000 0.00000 0.00000
282 O O shell 8.1104983 5.2128552 -5.3900578 0.00000 0.00000 0.00000
283 O O shell 9.7801490 8.2221741 -5.5383079 0.00000 0.00000 0.00000
284 O O shell 5.0090977 15.7385361 -5.5521909 0.00000 0.00000 0.00000
285 O O shell 3.7042149 3.6921752 -5.7004410 0.00000 0.00000 0.00000
286 O O shell 12.1796267 14.9895323 -5.7050686 0.00000 0.00000 0.00000
287 O O shell 6.2860765 5.9524903 -6.0015690 0.00000 0.00000 0.00000
288 O O shell 11.7869548 2.1941676 -6.0061966 0.00000 0.00000 0.00000
289 O O shell 13.4566055 5.2034865 -6.1544468 0.00000 0.00000 0.00000
290 O O shell 8.6855542 12.7198485 -6.1683297 0.00000 0.00000 0.00000
291 O O shell 10.3552048 15.7291674 -6.3165798 0.00000 0.00000 0.00000
292 O O shell 3.3394470 11.9708447 -6.3212075 0.00000 0.00000 0.00000
293 O O shell 9.9625330 2.9338027 -6.6177078 0.00000 0.00000 0.00000
294 O O shell 5.9213086 14.2311599 -6.6223354 0.00000 0.00000 0.00000
295 O O shell 4.6164258 2.1847989 -6.7705856 0.00000 0.00000 0.00000
296 O O shell 12.3620106 9.7011609 -6.7844685 0.00000 0.00000 0.00000
297 O O shell 1.5150251 12.7104798 -6.9327187 0.00000 0.00000 0.00000
298 O O shell 7.0159035 8.9521571 -6.9373463 0.00000 0.00000 0.00000
299 O O shell 4.0968867 14.9707950 -7.2338466 0.00000 0.00000 0.00000
300 O O shell 9.5977651 11.2124723 -7.2384743 0.00000 0.00000 0.00000
301 O O shell 11.2674158 14.2217912 -7.3867244 0.00000 0.00000 0.00000
302 O O shell 3.5218309 6.6824733 -7.4006073 0.00000 0.00000 0.00000
303 O O shell 5.1914816 9.6917922 -7.5488575 0.00000 0.00000 0.00000
304 O O shell 10.6923600 5.9334695 -7.5534851 0.00000 0.00000 0.00000
305 O O shell 7.7733432 11.9521074 -7.8499854 0.00000 0.00000 0.00000
306 O O shell 13.2742216 8.1937847 -7.8546131 0.00000 0.00000 0.00000
307 O O shell 2.4272361 11.2031036 -8.0028632 0.00000 0.00000 0.00000
308 O O shell 7.1982874 3.6637857 -8.0167461 0.00000 0.00000 0.00000
309 O O shell 8.8679381 6.6731046 -8.1649963 0.00000 0.00000 0.00000
310 O O shell 1.8521802 2.9147819 -8.1696239 0.00000 0.00000 0.00000
311 O O shell 11.4497997 8.9334198 -8.4661243 0.00000 0.00000 0.00000
312 O O shell 4.4340419 5.1750971 -8.4707519 0.00000 0.00000 0.00000
313 O O shell 6.1036925 8.1844160 -8.6190021 0.00000 0.00000 0.00000
314 O O shell 13.8492774 15.7007779 -8.6328850 0.00000 0.00000 0.00000
315 O O shell 0.0277584 3.6544170 -8.7811351 0.00000 0.00000 0.00000
316 O O shell 8.5031702 14.9517742 -8.7857628 0.00000 0.00000 0.00000
317 O O shell 2.6096200 5.9147322 -9.0822631 0.00000 0.00000 0.00000
318 O O shell 8.1104983 2.1564095 -9.0868907 0.00000 0.00000 0.00000
319 O O shell 9.7801490 5.1657284 -9.2351409 0.00000 0.00000 0.00000
320 O O shell 5.0090977 12.6820903 -9.2490238 0.00000 0.00000 0.00000
321 O O shell 6.6787484 15.6914093 -9.3972739 0.00000 0.00000 0.00000
322 O O shell 12.1796267 11.9330866 -9.4019016 0.00000 0.00000 0.00000
323 O O shell 6.2860765 2.8960446 -9.6984019 0.00000 0.00000 0.00000
324 O O shell 14.7614883 14.1934017 -9.7030295 0.00000 0.00000 0.00000
325 O O shell 0.9399693 2.1470408 -9.8512797 0.00000 0.00000 0.00000
326 O O shell 8.6855542 9.6634027 -9.8651626 0.00000 0.00000 0.00000
327 O O shell 10.3552048 12.6727217 -10.0134128 0.00000 0.00000 0.00000
328 O O shell 3.3394470 8.9143990 -10.0180404 0.00000 0.00000 0.00000
329 O O shell 12.9370665 14.9330369 -10.3145407 0.00000 0.00000 0.00000
330 O O shell 5.9213086 11.1747141 -10.3191684 0.00000 0.00000 0.00000
331 O O shell 7.5909593 14.1840331 -10.4674185 0.00000 0.00000 0.00000
332 O O shell 12.3620106 6.6447151 -10.4813014 0.00000 0.00000 0.00000
333 O O shell 1.5150251 9.6540341 -10.6295516 0.00000 0.00000 0.00000
334 O O shell 7.0159035 5.8957114 -10.6341792 0.00000 0.00000 0.00000
335 O O shell 4.0968867 11.9143493 -10.9306796 0.00000 0.00000 0.00000
336 O O shell 9.5977651 8.1560265 -10.9353072 0.00000 0.00000 0.00000
337 O O shell 11.2674158 11.1653455 -11.0835573 0.00000 0.00000 0.00000
338 O O shell 3.5218309 3.6260275 -11.0974402 0.00000 0.00000 0.00000
339 O O shell 5.1914816 6.6353465 -11.2456904 0.00000 0.00000 0.00000
340 O O shell 10.6923600 2.8770238 -11.2503180 0.00000 0.00000 0.00000
341 O O shell 7.7733432 8.8956617 -11.5468184 0.00000 0.00000 0.00000
342 O O shell 13.2742216 5.1373389 -11.5514460 0.00000 0.00000 0.00000
343 O O shell 2.4272361 8.1466579 -11.6996962 0.00000 0.00000 0.00000
344 O O shell 10.1728209 15.6630198 -11.7135791 0.00000 0.00000 0.00000
345 O O shell 8.8679381 3.6166589 -11.8618292 0.00000 0.00000 0.00000
346 O O shell 4.8267137 14.9140160 -11.8664569 0.00000 0.00000 0.00000
347 O O shell 11.4497997 5.8769741 -12.1629572 0.00000 0.00000 0.00000
348 O O shell 4.4340419 2.1186513 -12.1675848 0.00000 0.00000 0.00000
349 O O shell 6.1036925 5.1279703 -12.3158350 0.00000 0.00000 0.00000
350 O O shell 13.8492774 12.6443322 -12.3297179 0.00000 0.00000 0.00000
351 O O shell 3.0022919 15.6536512 -12.4779681 0.00000 0.00000 0.00000
352 O O shell 8.5031702 11.8953284 -12.4825957 0.00000 0.00000 0.00000
353 O O shell 2.6096200 2.8582865 -12.7790960 0.00000 0.00000 0.00000
354 O O shell 11.0850318 14.1556436 -12.7837237 0.00000 0.00000 0.00000
355 O O shell 9.7801490 2.1092827 -12.9319738 0.00000 0.00000 0.00000
356 O O shell 5.0090977 9.6256446 -12.9458567 0.00000 0.00000 0.00000
357 O O shell 6.6787484 12.6349636 -13.0941069 0.00000 0.00000 0.00000
358 O O shell 12.1796267 8.8766408 -13.0987345 0.00000 0.00000 0.00000
359 O O shell 9.2606100 14.8952788 -13.3952348 0.00000 0.00000 0.00000
360 O O shell 14.7614883 11.1369560 -13.3998625 0.00000 0.00000 0.00000
361 O O shell 3.9145028 14.1462750 -13.5481126 0.00000 0.00000 0.00000
362 O O shell 10.3552048 9.6162760 -13.7102457 0.00000 0.00000 0.00000
363 O O shell 12.9370665 11.8765912 -14.0113737 0.00000 0.00000 0.00000
364 O O shell 5.9213086 8.1182684 -14.0160013 0.00000 0.00000 0.00000
365 O O shell 7.5909593 11.1275874 -14.1642515 0.00000 0.00000 0.00000
366 O O shell 4.0968867 8.8579036 -14.6275125 0.00000 0.00000 0.00000
367 O O shell 11.2674158 8.1088998 -14.7803903 0.00000 0.00000 0.00000
--------------------------------------------------------------------------------
GRADIENTS
BLOCK A REGION 1 (REGION 1A)
---------------------------------------------------------------------
Ion Type Gradients
---------------------------------------------------------------------
block A fixed -2.4717566e-07 -8.5955659e-07 -2.0977256e-06
0 Ca core 7.3355405e-06 2.6297999e-05 1.9262018e-07
1 Ca core 2.4644115e-07 -3.8254277e-06 -5.6073082e-07
2 Ca core -5.8374357e-07 1.2299819e-07 8.2077268e-07
3 Ca core -4.2842944e-06 -7.6469186e-07 -3.3960853e-07
4 Ca core 8.1108813e-07 3.6030954e-06 1.9915519e-06
5 Ca core -5.3375529e-07 8.7758220e-07 8.8292822e-07
6 Ca core 2.7398619e-07 -5.4222453e-06 -5.0549335e-07
7 Ca core -1.6121928e-06 1.3937803e-06 4.0459551e-07
8 C core -2.7480863e-05 3.2582162e-05 3.4826892e-05
9 C core -2.7388244e-06 -2.1503922e-05 -1.8443937e-05
10 C core -7.0168234e-06 -1.5294370e-05 -1.6824897e-05
11 C core -1.5249905e-05 1.6512017e-05 4.5717008e-06
12 C core -1.9095433e-06 -4.7964587e-06 -7.6124312e-06
13 C core -1.8521213e-05 3.1920615e-06 -1.1017955e-05
14 C core -3.1999300e-06 -8.7157283e-07 -5.4530559e-06
15 C core 6.7629883e-06 9.5016463e-06 1.4473036e-05
16 O core 9.4643031e-07 -3.8887121e-06 -2.9978014e-06
17 O core -9.5887526e-07 -2.2463012e-06 -1.1394364e-05
18 O core -7.5973261e-06 5.3538816e-08 -2.0137896e-06
19 O core 5.6028353e-07 -1.1924587e-05 -5.3500713e-06
20 O core 2.7252630e-06 9.1314686e-07 -7.4537776e-06
21 O core 3.7725941e-06 -1.4503252e-07 -2.0927381e-06
22 O core -2.7883877e-06 2.4326888e-06 -7.1282994e-06
23 O core 1.6673423e-06 -6.3967772e-07 -7.3842644e-07
24 O core 2.1057054e-06 -8.8788047e-07 -4.9471053e-06
25 O core -2.7699536e-06 -2.6074660e-06 5.5314733e-06
26 O core 3.0414528e-06 -3.9665211e-06 -2.4004529e-06
27 O core 2.7961776e-06 -3.1282928e-06 1.7346623e-06
28 O core -1.5692621e-06 1.5653518e-06 -1.0622230e-05
29 O core -2.6454545e-06 2.8889614e-06 -4.8714274e-07
30 O core 1.6501510e-06 -9.8460346e-07 -7.9762385e-06
31 O core -1.1501308e-06 8.6536332e-07 7.6356483e-07
32 O core 1.0365432e-06 -1.7187975e-06 -1.4300303e-06
33 O core 1.1152152e-06 -2.0342351e-06 -4.4368148e-07
34 O core -1.3700893e-06 1.1428845e-06 -1.6757784e-06
35 O core 1.6940722e-08 -2.8929982e-08 -1.7441893e-07
36 O core -5.0143202e-07 -7.8855539e-07 -1.9076785e-06
37 O core 1.3555630e-07 -2.3444655e-06 -1.7206575e-06
38 O core -8.1221491e-07 -4.4663017e-07 -3.2969044e-08
39 O core 7.1883915e-07 -2.1646153e-06 -2.2579930e-07
40 O shell 3.0675916e-06 3.5230580e-05 5.1422913e-05
41 O shell -1.0873254e-04 8.9025944e-06 -2.6644651e-05
42 O shell 1.6018800e-05 6.1509867e-05 1.0276351e-04
43 O shell 1.3430378e-04 -5.3053421e-05 -2.0103862e-05
44 O shell 8.2616142e-06 9.7860677e-06 1.5343713e-05
45 O shell -7.5130687e-06 -5.9117616e-06 -1.2265740e-05
46 O shell 3.2459461e-06 5.8995996e-06 1.5962291e-05
47 O shell 1.0067540e-05 -1.7156505e-06 1.0687940e-05
48 O shell 7.6140171e-05 -4.1510278e-06 5.3529556e-05
49 O shell 1.9510821e-06 -2.6257389e-06 -2.0676999e-05
50 O shell 7.3290925e-05 -6.3663123e-05 -1.4933028e-05
51 O shell -5.3347462e-06 2.3689606e-05 2.6583822e-05
52 O shell 5.0510834e-06 -4.9184424e-05 -3.4439512e-05
53 O shell -4.7484005e-05 4.5753515e-05 1.8672478e-05
54 O shell -3.4868963e-06 6.1952020e-06 9.1710288e-06
55 O shell -7.7238020e-05 -2.1863950e-06 -6.6163359e-05
56 O shell -2.9314380e-07 -1.0082710e-06 1.4222364e-07
57 O shell -3.2240834e-06 -1.9307239e-05 -2.0991741e-05
58 O shell 3.5148124e-06 -3.8567361e-06 1.7247409e-06
59 O shell -5.2331912e-07 -1.5018806e-06 -5.9214024e-07
60 O shell -3.1124882e-05 3.0737095e-05 7.9373728e-06
61 O shell -7.6566560e-06 -3.9837747e-05 -5.6841409e-05
62 O shell 2.1405588e-05 9.4168113e-06 2.4670692e-05
63 O shell 4.1152750e-06 2.2074798e-07 4.9156451e-06
---------------------------------------------------------------------
Gnorm = 0.00475249
ENERGY BREAKDOWN
------------------------------------------------
Repulsive Energy = -57.00857462 eV
Real = -433.47681758 eV
Reciprocal = -0.01906359 eV
Electrostatic = -433.49588117 eV
Two-body Energy = -490.50445579 eV
Polarization Energy = 0.19048488 eV
Three-Body Energy = 0.00860603 eV
Four-Body Energy = 0.00000000 eV
Boundary Interaction = -18.83692340 eV
Total Energy = -490.30536489 eV
------------------------------------------------
Attachment Energy = -4.80830877 eV/mol
Slice Energy = -56.62499371 eV/mol
------------------------------------------------
Surface Energy = 0.6996 (42.8922) J/m^2
------------------------------------------------
Biosym XTL output written to file "caco3-5116.xtl"
Marvin output written to file "caco3-5116.mvn-r"
-------------------------------------------
FLAGS TABLE
-------------------------------------------
1 build_all true
2 have bulk true
3 have mm true
-------------------------------------------
-------------------------------------------
TIMING BREAKDOWN
Routine No. calls Time
-------------------------------------------
polarization energy 118 0.00
input 1 0.00
packed matrix invert 2 0.16
four body energy 118 0.01
two body energy 118 236.95
calc energy 118 236.99
three body energy 118 0.00
-------------------------------------------
*** Wed Apr 18 15:51:57 ***
elapsed time MARVIN run = 14.04 total = 237.47
*** MARVIN HAS FINISHED ***
|