./1.sci output for 595: buLK5_FeWO4_001_2L_opt
Status:
finished
#MD System 2.0
@Title buLK5_FeWO4_001_2L.cif
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Occupancy double 1.0
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
26 {} {0.321047263124 0.256915617529 0.171246935543} Fe1 1.0 1 3.5030000000000001 1
26 {} {0.366218029838 0.125639282314 0.0321405245795} Fe2 1.0 2 3.387 1
74 {} {-0.0315286474084 0.436138016046 0.0608133976446} W3 1.0 3 0.050999999999999997 1
74 {} {0.185717547372 0.0253879943545 0.143761881962} W4 1.0 4 0.5 1
8 {} {0.44891619359 0.254942616142 -0.00112993256083} O5 1.0 5 0.058000000000000003 1
8 {} {0.115164580484 0.384251529738 0.0833632238764} O6 1.0 6 0.048000000000000001 1
8 {} {0.178273991617 0.160542157174 0.190125909273} O7 1.0 7 0.048000000000000001 1
8 {} {0.444742926994 0.140652474469 0.203667832648} O8 1.0 8 0.072999999999999995 1
8 {} {0.455914272345 -0.00126062479691 0.00109483284645} O9 1.0 9 0.073999999999999996 1
8 {} {0.224345214633 0.0722337974028 0.0594159926369} O10 1.0 10 0.089999999999999997 1
8 {} {0.436161170085 0.36955767243 0.128944131787} O11 1.0 11 0.059999999999999998 1
8 {} {0.238199704258 0.412770856265 0.197379562431} O12 1.0 12 0.058000000000000003 1
26 {} {0.749448138733 0.348493797023 0.155673665871} Fe13 1.0 13 2.7360000000000002 1
26 {} {0.881472752538 0.19896691731 0.0366788801433} Fe14 1.0 14 3.278 1
74 {} {0.505580731836 0.373977264978 0.0486323232508} W15 1.0 15 0.10100000000000001 1
74 {} {0.597692326244 0.115806198557 0.174324132798} W16 1.0 16 0.017999999999999999 1
8 {} {0.907764190507 0.34605639171 -0.00462918938472} O17 1.0 17 0.062 1
8 {} {0.663524233097 0.371557478745 0.0626711111187} O18 1.0 18 0.065000000000000002 1
8 {} {0.681519347598 0.235769641625 0.210511017307} O19 1.0 19 0.040000000000000001 1
8 {} {0.840932848707 0.237251381442 0.119630211358} O20 1.0 20 0.253 1
8 {} {0.993038630808 0.0793991638146 0.0261200926491} O21 1.0 21 0.065000000000000002 1
8 {} {0.598009417376 0.123848219109 0.0871760415451} O22 1.0 22 0.024 1
8 {} {0.876671730301 0.45009583302 0.133612700551} O23 1.0 23 0.049000000000000002 1
8 {} {0.665142640471 0.477175015484 0.197970648373} O24 1.0 24 0.035999999999999997 1
26 {} {0.321081342278 0.756617529197 0.171455818305} Fe25 1.0 25 3.5 1
26 {} {0.365479278075 0.625722466852 0.0325220378001} Fe26 1.0 26 3.3820000000000001 1
74 {} {-0.0315328223851 0.935338620027 0.0612303322115} W27 1.0 27 0.051999999999999998 1
74 {} {0.185652750755 0.526203081127 0.143799287727} W28 1.0 28 0.48799999999999999 1
8 {} {0.448647280802 0.754512878228 -0.000974763908418} O29 1.0 29 0.058000000000000003 1
8 {} {0.115502909062 0.886050491439 0.0839801698141} O30 1.0 30 0.047 1
8 {} {0.177731027083 0.661364550436 0.190352676799} O31 1.0 31 0.048000000000000001 1
8 {} {0.444819155882 0.640747813223 0.20359260953} O32 1.0 32 0.072999999999999995 1
8 {} {0.455507531838 0.499020354231 0.00139244059838} O33 1.0 33 0.073999999999999996 1
8 {} {0.223850467785 0.571528952276 0.0592079562595} O34 1.0 34 0.086999999999999994 1
8 {} {0.436013256198 0.86995209685 0.128836560884} O35 1.0 35 0.059999999999999998 1
8 {} {0.238746685848 0.913187695171 0.197709487073} O36 1.0 36 0.057000000000000002 1
26 {} {0.74919985296 0.848298690309 0.155787808611} Fe37 1.0 37 2.7309999999999999 1
26 {} {0.879224546283 0.697577069154 0.036197350417} Fe38 1.0 38 3.286 1
74 {} {0.505738333444 0.87376390299 0.0486028611525} W39 1.0 39 0.10000000000000001 1
74 {} {0.597699817177 0.615606849023 0.174386942981} W40 1.0 40 0.017999999999999999 1
8 {} {0.908150732153 0.844629595741 -0.00488649324645} O41 1.0 41 0.065000000000000002 1
8 {} {0.663505719632 0.871072114671 0.062594587158} O42 1.0 42 0.064000000000000001 1
8 {} {0.681235168481 0.735638416533 0.210379967571} O43 1.0 43 0.040000000000000001 1
8 {} {0.84145283244 0.737235436022 0.119729407191} O44 1.0 44 0.251 1
8 {} {0.992593750243 0.581249551446 0.0258909699184} O45 1.0 45 0.068000000000000005 1
8 {} {0.598655433469 0.624037299888 0.087323475036} O46 1.0 46 0.024 1
8 {} {0.876633899616 0.950030264303 0.133545273934} O47 1.0 47 0.047 1
8 {} {0.664621815735 0.977485588979 0.198147307936} O48 1.0 48 0.035000000000000003 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.26 11.4408 20.2532 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.26 0 0} {0 11.4408 0} {0 0 20.2532}} {{0.088809946714 0 0} {0 0.0874064750717 0} {0 0 0.0493749135939}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
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16 13 0 0
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32 25 0 0
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38 28 0 0
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42 36 0 0
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43 37 0 0
44 37 0 0
41 38 0 0
42 39 0 0
45 39 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 6 0 {0 0 0} 0
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3 11 0 {0 0 0} 0
4 4 1 {0 0 1} 0
5 8 1 {0 1 0} 0
6 9 1 {0 0 0} 0
7 2 5 {1 0 0} 0
8 16 2 {0 0 1} 0
9 22 2 {0 0 0} 0
10 44 2 {0 0 0} 0
11 6 3 {0 0 0} 0
12 9 3 {0 0 0} 0
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14 35 3 {0 1 0} 0
15 4 14 {0 0 1} 0
16 27 5 {0 0 0} 0
17 15 7 {0 0 0} 0
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19 14 10 {0 0 0} 0
20 27 11 {0 0 0} 0
21 18 12 {0 0 0} 0
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23 22 12 {0 0 0} 0
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25 16 13 {0 0 1} 0
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42 26 29 {1 0 0} 0
43 40 26 {0 0 1} 0
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54 40 37 {0 0 1} 0
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57 41 38 {0 0 0} 0
58 42 39 {0 0 0} 0
59 45 39 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end