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|
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name SiO2_NAO
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Si Si7.0-s2p2 Si_PBE13
O O5.0-s2p2 O_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 648
Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Si 0.80545039507256 0.97845906390790 0.76946877431478 2.0 2.0
2 Si 0.70999029988816 0.33281221716543 0.70065444990926 2.0 2.0
3 Si 0.95422905164837 0.73981058093655 0.95212722905164 2.0 2.0
4 Si 0.89578388509685 0.71332584644722 0.72554484220162 2.0 2.0
5 Si 0.44959467490154 0.11931117308332 0.80612446417876 2.0 2.0
6 Si 0.92673666340335 0.12279873830707 0.55892207223297 2.0 2.0
7 Si 0.02331626576151 0.01394440085017 0.74630292829441 2.0 2.0
8 Si 0.72845359418570 0.14680705798206 0.93695946047355 2.0 2.0
9 O 0.44826225148619 0.94650964522353 0.66180170878046 3.0 3.0
10 O 0.67064903401951 0.29490577207116 0.40728096862056 3.0 3.0
11 O 0.61622311672191 0.64008969327654 0.24236918525457 3.0 3.0
12 O 0.41145223334771 0.16942098372673 0.41358850658270 3.0 3.0
13 O 0.85671890425261 0.86361363750644 0.49145439398409 3.0 3.0
14 O 0.08509138684931 0.95701667999502 0.89281209863710 3.0 3.0
15 O 0.18203067724176 0.22840101377458 0.67622430844352 3.0 3.0
16 O 0.43894780952821 0.39653296816856 0.35287316883944 3.0 3.0
17 O 0.91915894825042 0.82107991990438 0.59224789326653 3.0 3.0
18 O 0.82442185420494 0.66842099549923 0.37300954187576 3.0 3.0
19 O 0.44985866896795 0.10385887208104 0.01461013325450 3.0 3.0
20 O 0.59024262201068 0.48617271186663 0.87489923489600 3.0 3.0
21 O 0.77139808408123 0.00123706263051 0.05407119446271 3.0 3.0
22 O 0.99377327136808 0.11605831070672 0.51224160058313 3.0 3.0
23 O 0.04461397204330 0.00585040598632 0.47369051375699 3.0 3.0
24 O 0.12250041816953 0.61999765902760 0.28207435631345 3.0 3.0
25 Si 0.38833169689807 0.36201241559187 0.40394402923319 2.0 2.0
26 Si 0.67034358310505 0.22003684391015 0.45372650658340 2.0 2.0
27 Si 0.71769963658850 0.35005237318433 0.05319754137856 2.0 2.0
28 Si 0.71688552898293 0.35926609422952 0.39839321643940 2.0 2.0
29 Si 0.89481882612738 0.05063727034011 0.68419598003337 2.0 2.0
30 Si 0.86275370852448 0.31242545384480 0.07836168456274 2.0 2.0
31 Si 0.13711145576015 0.23735479538828 0.51572179214394 2.0 2.0
32 Si 0.56357734253140 0.46702542198665 0.20949877442887 2.0 2.0
33 O 0.69349659576415 0.10029664856067 0.88372876338723 3.0 3.0
34 O 0.92898402116380 0.22303247755804 0.20972183289554 3.0 3.0
35 O 0.50205001585324 0.86786830135438 0.41705025353228 3.0 3.0
36 O 0.95971836691811 0.23135641545725 0.77478551850460 3.0 3.0
37 O 0.75319111433435 0.39457211478358 0.21336196557749 3.0 3.0
38 O 0.93195509765093 0.16549445717106 0.87136485600701 3.0 3.0
39 O 0.97826976878207 0.13901827152562 0.62672672537279 3.0 3.0
40 O 0.90187946867590 0.11550713040930 0.73055855985019 3.0 3.0
41 O 0.15100402467310 0.16662387751832 0.48404639089186 3.0 3.0
42 O 0.53534039371535 0.53909381845574 0.22861278074063 3.0 3.0
43 O 0.54145741174144 0.12634345959657 0.23321292836998 3.0 3.0
44 O 0.48642990634374 0.61147479216735 0.04473671215520 3.0 3.0
45 O 0.64152762905021 0.46689516763890 0.21107589838803 3.0 3.0
46 O 0.42338748833660 0.11029115813891 0.14420815918807 3.0 3.0
47 O 0.83026729281683 0.00831531113393 0.70177468522103 3.0 3.0
48 O 0.01768953020311 0.86525009216664 0.66108173744852 3.0 3.0
49 Si 0.87842568638037 0.64730232341268 0.49875874066493 2.0 2.0
50 Si 0.10883572851986 0.38056834549129 0.09517915222336 2.0 2.0
51 Si 0.71326015671642 0.86235739194875 0.75717158621901 2.0 2.0
52 Si 0.74600792803664 0.56888169261988 0.47865623257149 2.0 2.0
53 Si 0.04692701373429 0.59158598499768 0.69279851694942 2.0 2.0
54 Si 0.16839427730993 0.59803003994672 0.21997721390573 2.0 2.0
55 Si 0.19728270211550 -0.00289906425342 0.97502733895716 2.0 2.0
56 Si 0.55587003206241 0.06859455689570 0.74674863615722 2.0 2.0
57 O 0.19357524210095 0.72394651539543 0.73657897027221 3.0 3.0
58 O 0.75296987810439 0.51599199557790 0.17006222777285 3.0 3.0
59 O 0.98205439378354 0.33430148686952 0.24930824282488 3.0 3.0
60 O 0.18092092552764 0.81309967273723 0.56666055929308 3.0 3.0
61 O 0.84930863392307 0.31170393982300 0.24750372605315 3.0 3.0
62 O 0.87133043881980 0.85009620640650 0.13446672031848 3.0 3.0
63 O 0.24647550897120 0.95039303187574 0.13785777090895 3.0 3.0
64 O 0.02527358204268 0.95895609622720 0.06604481342482 3.0 3.0
65 O 0.07193459890522 0.24539212193228 0.56069771664943 3.0 3.0
66 O 0.76379589900787 0.78153984397038 0.58562359632941 3.0 3.0
67 O 0.00667142932632 0.01322360139916 0.29533204104686 3.0 3.0
68 O 0.73280309224820 0.26257628599460 0.74092549803814 3.0 3.0
69 O 0.97099163952465 0.27976523087266 0.48487590971185 3.0 3.0
70 O 0.41076875791346 0.72921558967254 0.62875343169734 3.0 3.0
71 O 0.31508884997300 0.08484003367301 0.41515825561416 3.0 3.0
72 O 0.50506331104169 0.26713036515864 0.73085145326101 3.0 3.0
73 Si 0.73695266249230 0.96227852120982 0.99286034581623 2.0 2.0
74 Si 0.82346706398981 0.43775197458570 0.71626899905530 2.0 2.0
75 Si 0.05121850341180 0.91863290456619 0.13048196835924 2.0 2.0
76 Si 0.73862210045362 0.43975110972768 0.94265409821920 2.0 2.0
77 Si 0.69421227093938 0.19528121825382 0.70935667090454 2.0 2.0
78 Si 0.11494242228644 0.72946526198569 0.72567108890064 2.0 2.0
79 Si 0.78442179823166 0.07958360466920 0.06355036753684 2.0 2.0
80 Si 0.75056841380462 0.80695965500462 0.00203566030669 2.0 2.0
81 O 0.71752212007278 0.56941948729352 0.06059459680928 3.0 3.0
82 O 0.45086612712265 0.42234253210271 0.67988503101453 3.0 3.0
83 O 0.57901387557973 0.44826033276000 0.00858055039985 3.0 3.0
84 O 0.05183528760174 0.22889747677260 0.87131438794045 3.0 3.0
85 O 0.61394312301886 0.28655830812264 0.94468460232106 3.0 3.0
86 O -0.00266870176307 0.74941878077497 0.88521302364239 3.0 3.0
87 O 0.31079410639993 0.78586868971602 0.30181558372256 3.0 3.0
88 O 0.79398170766615 0.46339463849447 0.99362350390431 3.0 3.0
89 O 0.29351077508965 0.69588125830571 0.66347522820777 3.0 3.0
90 O 0.20054383638436 0.06406557826413 0.17962939808435 3.0 3.0
91 O 0.45161189278183 0.93781764297711 0.51227187245762 3.0 3.0
92 O 0.01371984550681 0.03665651288466 0.82259295853486 3.0 3.0
93 O 0.39714023598259 0.62202715680875 0.95137157265965 3.0 3.0
94 O 0.56014194382732 0.84848497489143 0.82499816168374 3.0 3.0
95 O 0.08973021926054 0.80675303474004 0.75582266787482 3.0 3.0
96 O 0.72212461044071 0.55048542522176 0.40543490176753 3.0 3.0
97 Si 0.51475351978724 0.83036128803342 0.34923322839374 2.0 2.0
98 Si 0.68132494824354 0.56690338099286 0.99177990006258 2.0 2.0
99 Si 0.83701467364594 0.41296455422214 0.45965749061306 2.0 2.0
100 Si 0.40698739421424 0.51913792687954 0.30107634963309 2.0 2.0
101 Si 0.34677004223076 0.46180909707527 0.00374869114396 2.0 2.0
102 Si 0.67497317303867 0.66825456921799 0.28627967941860 2.0 2.0
103 Si 0.71844896280307 0.46652492162061 0.21900798637689 2.0 2.0
104 Si 0.38742864956369 0.76595045714669 0.31258745992519 2.0 2.0
105 O 0.63328800839634 0.17642210286798 0.16189777062621 3.0 3.0
106 O 0.76292673944749 0.42962217141417 0.86790544502596 3.0 3.0
107 O 0.17364981502921 0.52024020899156 0.20576013177501 3.0 3.0
108 O 0.40512895310956 0.72025608333413 0.25207831481928 3.0 3.0
109 O 0.13613080124195 0.69088230421707 0.55037388970259 3.0 3.0
110 O 0.94522523024705 0.49009247094771 0.35351834897827 3.0 3.0
111 O 0.09117601767618 0.71675886974414 0.81302075001645 3.0 3.0
112 O 0.88731816726638 0.86176432452493 0.86384055008605 3.0 3.0
113 O 0.85147452684929 0.24872486658672 0.44389165419977 3.0 3.0
114 O 0.73539351619094 0.61686327005064 0.28988521875571 3.0 3.0
115 O 0.38533560525683 0.84953847242299 0.96172291777186 3.0 3.0
116 O 0.89614431566957 0.63600724949052 0.70767442006506 3.0 3.0
117 O 0.87117747235296 0.72161080130933 0.46954559223975 3.0 3.0
118 O 0.87846962537074 0.72688416229906 0.13777555172901 3.0 3.0
119 O 0.70343900638990 0.73494457882803 0.25591802796587 3.0 3.0
120 O 0.68795937780425 0.45909598397765 0.64081209799137 3.0 3.0
121 Si -0.00317571301756 0.56049016204062 0.83133402449664 2.0 2.0
122 Si 0.14483041253930 0.62216733779830 0.51428276661027 2.0 2.0
123 Si 0.04830564703122 0.78755215248735 0.83293376337759 2.0 2.0
124 Si 0.77390063699326 0.86108441524695 0.35403406175745 2.0 2.0
125 Si 0.67141707075025 0.46595386477719 0.56219116852436 2.0 2.0
126 Si 0.92735237602559 0.86049350674636 0.18919599936259 2.0 2.0
127 Si 0.01561634368438 0.29899227990807 0.54722977533241 2.0 2.0
128 Si 0.91402541044126 0.60787387857677 0.63404092305330 2.0 2.0
129 O 0.45148469487774 0.52336289651052 0.76353433690470 3.0 3.0
130 O 0.82006056488745 0.59445143606731 0.48668014675602 3.0 3.0
131 O 0.28159634046734 0.24176295984208 0.27725963120631 3.0 3.0
132 O 0.73060736368469 0.68492558144708 0.66301769000499 3.0 3.0
133 O 0.06367634971138 0.11240121403305 0.40264903447227 3.0 3.0
134 O 0.83672971101749 0.74612370422166 0.68616911587383 3.0 3.0
135 O 0.15608112539796 0.53002208092647 0.06230554223559 3.0 3.0
136 O 0.68897600056290 0.77452931975255 0.03663526815462 3.0 3.0
137 O 0.23255264626872 0.34521037943590 0.64228461380751 3.0 3.0
138 O 0.28026102341855 0.18484936997262 0.16069342136485 3.0 3.0
139 O 0.62438035858508 0.67322651375852 0.58943596957179 3.0 3.0
140 O 0.53082085079183 0.62717615020222 0.35747605295841 3.0 3.0
141 O 0.88847703702330 0.65692422906020 0.57733581441901 3.0 3.0
142 O 0.65056769130386 0.91086128260137 0.75190606608672 3.0 3.0
143 O 0.87062644020192 0.42235711182314 0.65518380018360 3.0 3.0
144 O 0.09995837035616 0.82861181810824 0.87711387008706 3.0 3.0
145 Si 0.40849798577781 0.80426475301109 0.90168026386262 2.0 2.0
146 Si 0.18183729284359 0.09010305177874 0.59703484049189 2.0 2.0
147 Si 0.50952217025567 0.25606679360279 0.81217823552978 2.0 2.0
148 Si 0.80919545541544 0.05568397576054 0.51409997563309 2.0 2.0
149 Si 0.94928551315704 0.82542148296002 0.66425693533579 2.0 2.0
150 Si 0.59002499822448 0.91780718811190 0.80394830616282 2.0 2.0
151 Si 0.69408786858839 0.76856203828193 0.87641682528019 2.0 2.0
152 Si 0.54674518612699 0.87771736272958 0.04745193972056 2.0 2.0
153 O 0.14636447225672 0.88787282587336 0.67522749304645 3.0 3.0
154 O 0.31178965674579 0.77673572852905 0.76700971451877 3.0 3.0
155 O 0.87768313032821 0.09364504707846 0.49905029605669 3.0 3.0
156 O 0.46455968249771 0.32155337806155 0.25257241886946 3.0 3.0
157 O 0.79591577537281 0.18165309069831 0.89772217185802 3.0 3.0
158 O 0.34686823647929 0.30888426362095 0.36485468636715 3.0 3.0
159 O 0.95333362796852 0.27245787989640 0.35887593586866 3.0 3.0
160 O -0.00873565340653 0.83477601191765 0.79966884216173 3.0 3.0
161 O 0.89353378644224 0.94495337747956 0.95371988727025 3.0 3.0
162 O 0.62101025006881 0.27247408710377 0.52479884191322 3.0 3.0
163 O 0.61133178432565 0.52623763227999 0.33801253311957 3.0 3.0
164 O 0.07328830125523 0.59798165241971 0.48747979046183 3.0 3.0
165 O 0.75244076413710 0.77877018865855 0.92848631755986 3.0 3.0
166 O 0.46886551365930 0.87802151766853 0.05716698986538 3.0 3.0
167 O 0.03337333439183 0.54824165027151 0.11120006003733 3.0 3.0
168 O 0.33563906339455 0.47008241988785 0.92507606306594 3.0 3.0
169 Si 0.10366498421075 0.58328535564908 0.09071592061567 2.0 2.0
170 Si 0.97576551236551 0.75167738655537 0.28803451477804 2.0 2.0
171 Si 0.89708162989312 0.46512631801346 0.59288141745582 2.0 2.0
172 Si 0.55804919226712 0.61035560522913 0.20048317534593 2.0 2.0
173 Si 0.56439809772610 0.61584201460277 0.05463152552232 2.0 2.0
174 Si 0.07073869488496 0.97637920916171 0.26975444920586 2.0 2.0
175 Si 0.14606222071842 0.32333904496594 0.39017625106255 2.0 2.0
176 Si 0.91916073738328 0.30229027490117 0.21078386544156 2.0 2.0
177 O 0.14468063551300 0.41851804017079 0.27547491681249 3.0 3.0
178 O 0.84284407946822 0.54072209413608 0.07630573270601 3.0 3.0
179 O 0.39768644093374 0.51856228435601 0.02635800090713 3.0 3.0
180 O 0.33278694179592 0.08727191280934 0.96543588302163 3.0 3.0
181 O 0.32258991642722 -0.00128420767202 0.86267222860830 3.0 3.0
182 O 0.85719391629067 0.10240727405489 0.08782091751680 3.0 3.0
183 O 0.44740966454212 0.32223141784974 0.11603533319337 3.0 3.0
184 O 0.12920883221342 0.76107459462109 0.04561338852569 3.0 3.0
185 O 0.73043950625727 0.48635880089261 0.29614473492983 3.0 3.0
186 O 0.87598253145498 0.00813549640987 0.31016719948322 3.0 3.0
187 O 0.74097117530285 0.88496405440329 0.00512936739339 3.0 3.0
188 O 0.38418026630867 0.28141371793615 0.80081677171215 3.0 3.0
189 O 0.83661821097613 0.29645781598706 0.56829555952590 3.0 3.0
190 O 0.58484171742788 0.59427147276892 0.12770291318963 3.0 3.0
191 O 0.10766620323624 0.76231976865279 0.65238203125249 3.0 3.0
192 O 0.77517322126736 0.97825089603686 0.92507695788618 3.0 3.0
193 Si 0.86124672954022 0.73800015551570 0.39162275867787 2.0 2.0
194 Si 0.03426573258499 0.96672732629623 0.54275719512633 2.0 2.0
195 Si 0.54875580231985 0.21420471327892 0.68824621754074 2.0 2.0
196 Si 0.05873914585061 0.03093412640868 0.88651258890134 2.0 2.0
197 Si 0.69315989954122 0.78224212522622 0.19368456217129 2.0 2.0
198 Si 0.04475631011006 0.09529635452734 0.63105104272363 2.0 2.0
199 Si 0.84199326517054 0.95715990423011 0.26048940911978 2.0 2.0
200 Si 0.59493139835800 0.97193945432220 0.94374071404308 2.0 2.0
201 O 0.85814677570250 0.44121458405494 0.52919394728347 3.0 3.0
202 O 0.25953397964598 0.10808748601097 0.86010546824554 3.0 3.0
203 O 0.81215801765856 0.79633689596651 0.37645769218822 3.0 3.0
204 O 0.10433613084432 0.92867730504560 0.54996890911111 3.0 3.0
205 O 0.04937224030256 0.36837440352199 0.53592331056890 3.0 3.0
206 O 0.22802058480350 0.92721551774934 0.58749344532162 3.0 3.0
207 O 0.34668649879949 0.90170444938920 0.07022692631026 3.0 3.0
208 O 0.44289120750272 0.82400968647194 0.31415036303381 3.0 3.0
209 O 0.96454733053363 0.81717690965011 0.46026259120594 3.0 3.0
210 O 0.24416286858803 0.62472496320603 0.21279115810100 3.0 3.0
211 O 0.82174153761008 0.97713000295202 0.52173060546713 3.0 3.0
212 O 0.80864517900765 0.89007703758578 0.28859071124482 3.0 3.0
213 O 0.11382558778435 0.87416895999224 0.11250675116248 3.0 3.0
214 O 0.66870552890350 0.39062777645495 0.53668308722785 3.0 3.0
215 O 0.92736611911149 0.59538663244382 0.84427213374679 3.0 3.0
216 O 0.00302198834341 0.87850903003434 0.94218784501863 3.0 3.0
217 Si 0.08489453462545 0.70845201461898 0.00794250002299 2.0 2.0
218 Si 0.25492505984687 0.41861155860018 0.62497948005634 2.0 2.0
219 Si 0.89347831701984 0.17170677822899 0.06633504398886 2.0 2.0
220 Si 0.92462016872371 0.87417510505676 0.93516759715865 2.0 2.0
221 Si 0.20233305389443 0.21602721531098 0.75304406890755 2.0 2.0
222 Si 0.97559125116563 0.23033135165873 0.85376810753119 2.0 2.0
223 Si 0.01077717252476 0.07306422053343 0.44774258145764 2.0 2.0
224 Si 0.22184151334091 0.07540277262371 0.73853131672093 2.0 2.0
225 O 0.91984844043510 0.44695211728846 0.03113127446219 3.0 3.0
226 O 0.11228409356289 0.70055456529061 0.93417188027840 3.0 3.0
227 O 0.04884221983185 0.08196659030227 0.07632368042947 3.0 3.0
228 O 0.44560246743571 0.04402494067954 0.25349775665878 3.0 3.0
229 O 0.79603387443349 0.63255392089950 0.14439168764735 3.0 3.0
230 O 0.38966016933146 0.17933390970554 0.72726571835328 3.0 3.0
231 O 0.66257018896394 0.98663713366164 0.98231877612719 3.0 3.0
232 O 0.63945838170307 0.36754909680396 0.84783346859739 3.0 3.0
233 O 0.70684545744728 0.69852325767703 0.83978489551507 3.0 3.0
234 O 0.54872812369997 0.03182067644173 0.67404669501087 3.0 3.0
235 O 0.99360621958445 0.60150439552376 0.63404431048892 3.0 3.0
236 O 0.95336805538765 0.00284872482271 0.71006943743204 3.0 3.0
237 O 0.02116700071435 0.50493626210589 1.00079056637530 3.0 3.0
238 O 0.13718194936034 0.01656681989123 0.28351961977807 3.0 3.0
239 O 0.51336061817802 0.32233994055014 0.56296889540589 3.0 3.0
240 O 0.28473626381312 0.20308379899942 0.39865688381289 3.0 3.0
241 Si 0.17691930889595 0.95757781192597 0.53282239483430 2.0 2.0
242 Si 0.33354769877169 0.45170094459301 0.19810446654310 2.0 2.0
243 Si 0.26294240402390 0.02826044991181 0.14752466296748 2.0 2.0
244 Si 0.03442084610117 0.44536292831898 0.53192237370190 2.0 2.0
245 Si 0.18706831820053 0.44208351727377 0.21219659462357 2.0 2.0
246 Si 0.32391347603565 0.20305456805532 0.22413016754833 2.0 2.0
247 Si 0.66329366207603 0.10371893931079 0.14836576933158 2.0 2.0
248 Si 0.13891097319109 0.13631346390855 0.41167703721929 2.0 2.0
249 O 0.13758136172470 0.31719369863906 0.91363006195614 3.0 3.0
250 O 0.85458008621737 0.43031267013699 0.28697069157929 3.0 3.0
251 O 0.50380439850223 0.21622612006329 0.48854282936569 3.0 3.0
252 O 0.01721159480793 0.37950691059787 0.36306367606168 3.0 3.0
253 O 0.12718898996476 0.13972835485402 0.25584622023485 3.0 3.0
254 O 0.70573663617907 0.62792608528998 0.94683674576620 3.0 3.0
255 O 0.51664441660915 0.07277347649135 0.81723444774841 3.0 3.0
256 O 0.93668312415046 0.12266479761529 0.29653494029600 3.0 3.0
257 O 0.34849515513030 0.92645350836705 0.59620866269528 3.0 3.0
258 O 0.91037886436018 0.33385492017653 0.13841734553051 3.0 3.0
259 O 0.61196567994176 0.95997605784497 0.86749737815059 3.0 3.0
260 O 0.76293758253459 0.35169234602129 0.33487368866813 3.0 3.0
261 O 0.01759466054327 0.55778659258329 0.24185093507647 3.0 3.0
262 O 0.24171440856494 0.13773710600375 0.58437356452856 3.0 3.0
263 O 0.65963744620890 0.16273575465885 0.51860138045614 3.0 3.0
264 O 0.09417214128138 0.29481238658669 0.33131489945506 3.0 3.0
265 Si 0.30943650718163 0.46172246016727 0.49224722697235 2.0 2.0
266 Si 0.68620681110755 0.31596144984414 0.55122485275184 2.0 2.0
267 Si 0.35288810637873 0.24934499894242 0.73166178045552 2.0 2.0
268 Si 0.82878746322558 0.38744098394589 0.84701755831547 2.0 2.0
269 Si 0.53098808742024 0.50612700414974 0.51652219527799 2.0 2.0
270 Si 0.12001138503408 0.76265748760245 0.57511170041474 2.0 2.0
271 Si 0.52512741120175 0.05166644655033 0.25534540342095 2.0 2.0
272 Si 0.40445892087838 0.57303630163940 0.52867839999366 2.0 2.0
273 O 0.35199267457018 0.39496077412198 0.14817323347536 3.0 3.0
274 O 0.20624633559265 0.50918288948486 0.33922387392425 3.0 3.0
275 O 0.39745322019509 0.37516446782508 0.57435531302373 3.0 3.0
276 O 0.30812616576226 0.69566180448716 0.46318482916630 3.0 3.0
277 O 0.32410216472231 0.43156244570909 0.66191782947252 3.0 3.0
278 O 0.69630406800407 0.84679327830980 0.34211909659253 3.0 3.0
279 O 0.66541864005856 0.85249625454221 0.21822378232386 3.0 3.0
280 O 0.27654057386073 0.61519095028796 0.36584920974008 3.0 3.0
281 O 0.89010198716737 0.74789617118645 0.79892692340623 3.0 3.0
282 O 0.86147808714546 0.42649721618389 0.78535948474006 3.0 3.0
283 O 0.81145945994404 0.31212222184832 0.83274933625362 3.0 3.0
284 O 0.19029448088116 0.63441472904998 0.45212911307152 3.0 3.0
285 O 0.76908557297217 0.37088830845998 0.46018972288675 3.0 3.0
286 O 0.67178184529299 0.17838011340786 0.97918551193504 3.0 3.0
287 O 0.11082223486082 0.12654930315823 0.59920438448535 3.0 3.0
288 O 0.56075299058004 0.89622854422143 0.65109913900456 3.0 3.0
289 Si 0.80398047492718 0.37073028215133 0.27095975785312 2.0 2.0
290 Si 0.36366945544171 0.66567681838505 0.64287749500417 2.0 2.0
291 Si 0.18816081953725 0.11809049995251 0.89542592291039 2.0 2.0
292 Si 0.91087666504092 0.82851354966518 0.79705740235159 2.0 2.0
293 Si 0.89637247016882 0.19230717227927 0.74363015592885 2.0 2.0
294 Si 0.08054621556720 0.88698639555736 0.92606805024712 2.0 2.0
295 Si 0.77675209160384 0.24119578818498 0.82417466378798 2.0 2.0
296 Si 0.70094153041459 0.51162376390745 0.70032801279475 2.0 2.0
297 O 0.65080199713788 0.48413953323365 0.76807648342789 3.0 3.0
298 O 0.04178984225784 0.41928563765514 0.09002643953285 3.0 3.0
299 O 0.86634582402016 0.06770946495598 0.91445232155543 3.0 3.0
300 O 0.33917571169248 0.01969952067966 0.68490306428034 3.0 3.0
301 O 0.18244061729070 0.13944839346501 0.77462717537106 3.0 3.0
302 O 0.73326153364612 0.26550085941923 0.50627777464261 3.0 3.0
303 O 0.51071473484090 0.79581203536115 0.58368572557506 3.0 3.0
304 O 0.60047331903937 0.49947186400199 0.55412339319260 3.0 3.0
305 O 0.70835445902854 0.25007194607975 0.86695045479809 3.0 3.0
306 O 0.56188642095788 0.33134524177994 0.06998683690530 3.0 3.0
307 O 0.96185180073357 0.74894685288808 0.69222267783942 3.0 3.0
308 O 0.20207238621568 0.97347484381868 0.89963974219367 3.0 3.0
309 O 0.78023157427160 0.50679498633836 0.71455200910411 3.0 3.0
310 O 0.63147362257999 0.05645581081184 0.76830821529571 3.0 3.0
311 O 0.14335265264248 0.25701875903590 0.22577411461026 3.0 3.0
312 O 0.76645327032826 0.38211148471487 0.72058190723955 3.0 3.0
313 Si 0.98868587642763 0.47262305226458 0.07162385377775 2.0 2.0
314 Si 0.86531269979415 0.65913006483368 0.17463211280324 2.0 2.0
315 Si 0.28194452577622 0.26627353578763 0.35189999670929 2.0 2.0
316 Si 0.01864814620563 0.63284201207094 0.44077384236341 2.0 2.0
317 Si 0.97726740085145 0.55290736083516 0.17450448190978 2.0 2.0
318 Si 0.48906229554724 0.17782702456195 0.41992801491760 2.0 2.0
319 Si 0.53977328059844 0.54796884632123 0.36817189387739 2.0 2.0
320 Si 0.00977201467659 0.45608408641449 0.38149218532931 2.0 2.0
321 O 0.53986828639625 0.75627212419341 0.36422449198902 3.0 3.0
322 O 0.02223294886310 0.60750281922405 0.36627638092572 3.0 3.0
323 O 0.49496833884935 0.43642259658754 0.50942406122303 3.0 3.0
324 O 0.93390228355969 0.79950156949429 0.24021953617890 3.0 3.0
325 O 0.34119590936595 0.16176973461716 0.05890848909402 3.0 3.0
326 O 0.41475219932730 0.63242096152770 0.82567522674818 3.0 3.0
327 O 0.29738248237205 0.63199277951668 0.87278960730754 3.0 3.0
328 O 0.37228707073644 0.73420741835065 0.89843484894179 3.0 3.0
329 O 0.09977252467368 0.47801930505989 0.55765533938733 3.0 3.0
330 O 0.68824368036012 0.27666377846566 0.05333518375701 3.0 3.0
331 O 0.71527564899665 0.37087110244620 0.97425279406063 3.0 3.0
332 O 0.73402730094601 0.07111023787151 0.32438203743340 3.0 3.0
333 O 0.64643515278054 0.68231827942379 0.35839434578505 3.0 3.0
334 O -0.00035875170420 0.67945136295194 0.26274281228337 3.0 3.0
335 O 0.97454965989061 0.46005509782370 0.58248098777921 3.0 3.0
336 O 0.85088327347379 0.67035529808139 0.25193155023143 3.0 3.0
337 Si 0.14535540292823 0.51454526535353 0.61015951338705 2.0 2.0
338 Si 0.64549401723811 0.68303637529253 0.51267567724472 2.0 2.0
339 Si 0.89760963723117 0.26316347648849 0.61215850268706 2.0 2.0
340 Si 0.24205700003201 0.79961531394394 0.34074195679721 2.0 2.0
341 Si 0.81614339196938 0.23648141822420 0.51406785272540 2.0 2.0
342 Si 0.24835252114556 0.67124778267082 0.41540477022377 2.0 2.0
343 Si 0.03078654642209 0.46017220078865 0.93453585244268 2.0 2.0
344 Si 0.38082447357704 0.90429503626942 0.52868925630877 2.0 2.0
345 O 0.33901450278254 0.40998861954567 0.44117918811219 3.0 3.0
346 O 0.57050529271212 0.89207024776698 0.52219549093603 3.0 3.0
347 O 0.05095773032777 0.60609486962743 0.86733535031325 3.0 3.0
348 O 0.26591675442519 0.51230082022667 0.44904464445893 3.0 3.0
349 O 0.90569390756556 0.93007811234388 0.22099500754766 3.0 3.0
350 O 0.69713869313748 0.82691735162143 0.82558646232919 3.0 3.0
351 O 0.34028728639589 0.50885066201373 0.34321981334367 3.0 3.0
352 O 0.14395186463944 0.40230584657300 0.40098876940882 3.0 3.0
353 O 0.19929150799661 0.46986428996698 0.64490588749516 3.0 3.0
354 O 0.76190159755507 0.78840929845781 0.15669147979669 3.0 3.0
355 O 0.94623149964667 0.61647142850419 0.46883126326277 3.0 3.0
356 O 0.18954709539352 0.05583298976020 0.66881122150180 3.0 3.0
357 O 0.08113378120089 0.65849037219587 0.71351756147910 3.0 3.0
358 O 0.15612957396822 0.25969572049440 0.80029342217979 3.0 3.0
359 O 0.45226853435727 0.21617356378057 0.08067662870531 3.0 3.0
360 O 0.66998056373539 0.06656744272690 0.21778221483725 3.0 3.0
361 Si 0.27376669951187 0.44507453569026 0.87894520106412 2.0 2.0
362 Si 0.22932764309584 0.26885788907992 0.62609149998462 2.0 2.0
363 Si 0.23100718394130 0.54368941432490 0.03588169945625 2.0 2.0
364 Si 0.92829745093009 0.85519646937560 0.52094913791176 2.0 2.0
365 Si 0.86162094497540 0.49787790775542 0.01187401667088 2.0 2.0
366 Si 0.17610600222663 0.07867822113050 0.25304618467295 2.0 2.0
367 Si 0.20357535565285 0.86281628739992 0.62638867609605 2.0 2.0
368 Si 0.03305014875154 0.14397686155479 0.11939040943689 2.0 2.0
369 O 0.99642940481634 0.86783117916300 0.15406744447234 3.0 3.0
370 O 0.97218735286540 0.91958326222239 0.53658788822706 3.0 3.0
371 O 0.22796751564029 0.57001732701934 0.96158746064179 3.0 3.0
372 O 0.21401919902749 0.07940596120140 0.96817863084257 3.0 3.0
373 O 0.17797858175405 0.57258317540904 0.56624956843794 3.0 3.0
374 O 0.03156797598602 0.21887175466063 0.28225928620519 3.0 3.0
375 O 0.87510862899990 0.23746204556659 0.68165943500425 3.0 3.0
376 O 0.43677220158114 0.71590855974414 0.50403997692446 3.0 3.0
377 O 0.08766723193244 0.30931235401392 0.12095312258495 3.0 3.0
378 O 0.02825900173434 0.02049367391913 0.60144778663499 3.0 3.0
379 O 0.72482929784776 0.80706765976819 0.70419036897667 3.0 3.0
380 O 0.71234609544944 0.15224149263818 0.77333984842953 3.0 3.0
381 O 0.02057915013639 0.04383026574954 0.95702306871086 3.0 3.0
382 O 0.87847809911786 0.54973384855812 0.95428432445933 3.0 3.0
383 O 0.61510340236700 0.05594085478474 0.10621104996023 3.0 3.0
384 O 0.07521863160890 0.90711003929852 0.30688407162471 3.0 3.0
385 Si 0.09790254054038 0.83666992554172 0.33186864513216 2.0 2.0
386 Si 0.56430512731329 0.99719978119963 0.12459038253807 2.0 2.0
387 Si 0.26198231152791 0.75232411675345 0.70909048568474 2.0 2.0
388 Si 0.91804506138134 0.29050793569337 0.42766050433304 2.0 2.0
389 Si 0.14925855722218 0.83641012174266 0.05306818050610 2.0 2.0
390 Si 0.50593815283018 0.27174565718581 0.05679879215159 2.0 2.0
391 Si 0.32954619732490 0.07462132874860 0.88780401533087 2.0 2.0
392 Si 0.94183483403299 0.04799248443728 0.32440400164772 2.0 2.0
393 O 0.16078396305581 0.40962930702586 0.14693309296779 3.0 3.0
394 O 0.17032288445848 0.19303513959416 0.90754486800081 3.0 3.0
395 O 0.47460779320720 0.18982111382222 0.83207175673813 3.0 3.0
396 O 0.14936770308331 0.19732783336726 0.35943311724921 3.0 3.0
397 O 0.39335862598038 0.82588125298641 0.53608487366999 3.0 3.0
398 O 0.12211099491302 0.07806618931757 0.88204805092539 3.0 3.0
399 O 0.00861237916430 0.12385151640104 0.19274882077945 3.0 3.0
400 O 0.17873057145424 0.03582319994578 0.54027575185652 3.0 3.0
401 O 0.90241483203111 0.31882036347957 0.01076641284443 3.0 3.0
402 O 0.73048118800360 0.50477908114746 0.52537870733893 3.0 3.0
403 O 0.69766999639242 0.62543134412476 0.50336089577380 3.0 3.0
404 O 0.49924171956052 0.31531079184515 0.86235761958109 3.0 3.0
405 O 0.70903625988159 0.30746321613681 0.62586094388306 3.0 3.0
406 O 0.88010302924316 0.53875996995286 0.61697182197005 3.0 3.0
407 O 0.05747884439236 0.78977184031843 0.53508131418959 3.0 3.0
408 O 0.54091392025993 0.02770701321879 0.95985404812921 3.0 3.0
409 Si 0.97456155138457 0.17025122326044 0.24766257529508 2.0 2.0
410 Si 0.43931059817200 0.76790568424897 0.56484389698654 2.0 2.0
411 Si 0.88289747298017 0.61288522404647 0.90688843732763 2.0 2.0
412 Si 0.71795420028757 0.13764962782071 0.56727593630316 2.0 2.0
413 Si 0.13690500836228 0.25224539966944 0.14619259388941 2.0 2.0
414 Si 0.56942814862680 0.05075308159670 0.40150271610178 2.0 2.0
415 Si 0.07827557592769 0.87693934495944 0.71153398071123 2.0 2.0
416 Si 0.03796311209794 0.78646837591590 0.45793233365857 2.0 2.0
417 O 0.20125510754568 0.26169223360783 0.55327375845530 3.0 3.0
418 O 0.12395376915096 0.28901361365002 0.45629260682568 3.0 3.0
419 O 0.20246661785616 0.93780089352671 0.46193634353514 3.0 3.0
420 O 0.26525901619367 0.85221974463088 0.39344085191706 3.0 3.0
421 O 0.72921428630855 0.87770086002003 0.51082065502961 3.0 3.0
422 O 0.78204262680198 0.91999416050769 0.40662610368543 3.0 3.0
423 O 0.73194921677492 0.11090075443020 0.11237521647325 3.0 3.0
424 O 0.33325301349835 0.92355206638762 0.46969439584390 3.0 3.0
425 O 0.06273492857691 0.94452913072719 0.74988887739558 3.0 3.0
426 O 0.82673184099137 0.47262637868974 0.40681278369120 3.0 3.0
427 O 0.00946692582543 0.46633811252003 0.46022725745084 3.0 3.0
428 O 0.84871108254960 0.23397584617274 0.08777282656052 3.0 3.0
429 O 0.71759323161673 0.16232712532324 0.64288989593321 3.0 3.0
430 O 0.83171628863538 0.19741250758797 0.78917909365468 3.0 3.0
431 O 0.10160931199428 0.54248189680119 0.66798408723527 3.0 3.0
432 O 0.04523961924695 0.78567937481949 0.30296601168793 3.0 3.0
433 Si 0.23673204635686 0.58385409676629 0.88342086397168 2.0 2.0
434 Si 0.79585593753121 0.91383434531526 0.48481505733989 2.0 2.0
435 Si 0.85046237684605 0.99238354795843 0.90411119268243 2.0 2.0
436 Si 0.12773868501579 0.25138375562986 0.87378918503215 2.0 2.0
437 Si 0.37128734882121 0.34601531021132 0.09009887969058 2.0 2.0
438 Si 0.71889021369084 0.09528808599705 0.39817232556370 2.0 2.0
439 Si 0.36948726411000 0.95020495356533 0.66840370109858 2.0 2.0
440 Si 0.36418033456580 0.09865707344723 0.69738706443654 2.0 2.0
441 O 0.26875771710690 0.89061611613048 0.81877285253186 3.0 3.0
442 O 0.54602847784302 0.14506057966573 0.72410904546829 3.0 3.0
443 O 0.78655336503447 0.16593888504324 0.53403374473035 3.0 3.0
444 O 0.66975738362089 0.96031759047287 0.29016059000506 3.0 3.0
445 O 0.27572776226473 0.24797015052033 0.75474760188254 3.0 3.0
446 O 0.28917766806059 0.11669556112527 0.72497934064269 3.0 3.0
447 O 0.87493220136331 0.39361881373634 0.91049361991116 3.0 3.0
448 O 0.33561367963561 0.17803522768540 0.51075847276009 3.0 3.0
449 O 0.32213503712205 0.28733304386455 0.07658434937615 3.0 3.0
450 O 0.06715808483928 0.96648689914559 0.19087648861147 3.0 3.0
451 O 0.99984385981377 0.38741179452739 0.94729637647747 3.0 3.0
452 O -0.00053135157195 0.49115251120382 0.86879714536120 3.0 3.0
453 O 0.50030160387721 0.63830344793326 0.73233197860986 3.0 3.0
454 O 0.56726745331843 0.80441249151515 0.05779431821297 3.0 3.0
455 O 0.66729125783933 0.40171936056928 0.08992884885304 3.0 3.0
456 O 0.27687665829149 0.47823620106189 0.04046415082351 3.0 3.0
457 Si 0.87222135967355 0.14488658793654 0.91817572757736 2.0 2.0
458 Si 0.63790226689541 0.28934040486768 0.86994110744526 2.0 2.0
459 Si 0.11524098077861 0.21420384031713 0.28711488911665 2.0 2.0
460 Si 0.45302710062654 0.27966614132949 0.18842538237993 2.0 2.0
461 Si 0.33876813141178 0.15796017200898 0.43528603067741 2.0 2.0
462 Si 0.54330830896719 0.25120956862527 0.54487993685193 2.0 2.0
463 Si 0.77617940493110 0.56303665362940 0.11260203920622 2.0 2.0
464 Si 0.27151188526300 0.22666736215706 0.08993459970453 2.0 2.0
465 O 0.77867492389452 0.90519646157258 0.76211254181772 3.0 3.0
466 O 0.24563812530826 0.51267087028731 0.84709062637814 3.0 3.0
467 O 0.09078138055721 0.63700404380500 0.03725266900130 3.0 3.0
468 O 0.36839672874823 0.50297600979974 0.52552790873466 3.0 3.0
469 O 0.89804319608922 0.20019052184772 0.55924164560502 3.0 3.0
470 O 0.58683244547208 0.92444527455531 0.09948425071976 3.0 3.0
471 O 0.88324851322149 0.07052656241715 0.60849445302499 3.0 3.0
472 O 0.55285154489526 0.98425887574571 0.43889008809422 3.0 3.0
473 O 0.12881937507832 0.87922777861115 0.98806827744722 3.0 3.0
474 O 0.94682529133128 0.48543085034585 0.14390704010911 3.0 3.0
475 O 0.67461264523771 0.42734918144752 0.39468596366113 3.0 3.0
476 O 0.14391437597934 0.37886847728613 0.02517438901441 3.0 3.0
477 O 0.39795069385029 0.46116136913358 0.24529929523093 3.0 3.0
478 O 0.55605139479772 0.03640379157629 0.32446909737068 3.0 3.0
479 O 0.51774887505293 0.10470860715324 0.42534806307511 3.0 3.0
480 O 0.60472369939322 0.23515784602247 0.27649368327963 3.0 3.0
481 Si 0.63270773853778 0.53895000477683 0.83158687629389 2.0 2.0
482 Si 0.63304214683548 0.24057565149526 1.00845586050380 2.0 2.0
483 Si 0.31588389681296 0.16574862887223 0.58428574754203 2.0 2.0
484 Si 0.38739859780253 0.68762500345181 0.44882498651949 2.0 2.0
485 Si 0.64730230371018 0.88440715032171 0.28952907812279 2.0 2.0
486 Si 0.86810009107928 0.48810707844932 0.33881556938422 2.0 2.0
487 Si 0.46061734586632 0.36802067726246 0.52684230604502 2.0 2.0
488 Si 0.58663433138180 0.40621046281032 0.07563769890905 2.0 2.0
489 O 0.27174713684736 0.97854899188307 0.36631411388313 3.0 3.0
490 O 0.25441662920725 0.82165270077101 0.66993397181180 3.0 3.0
491 O 0.61486435066841 0.68896574321129 0.71749053435252 3.0 3.0
492 O 0.40156365434375 0.60752144628750 0.45478632695554 3.0 3.0
493 O 0.50304363862643 0.21938996374722 0.35216904454352 3.0 3.0
494 O 0.86121436828432 0.97790369103044 0.82674408575684 3.0 3.0
495 O 0.89598245742219 0.36805996056847 0.42895406541901 3.0 3.0
496 O 0.89278491559263 0.17204208182362 0.98772093421413 3.0 3.0
497 O 0.55570957298999 0.33250944955863 0.34852155368569 3.0 3.0
498 O 0.00932644567436 0.55768929285365 0.75399741482061 3.0 3.0
499 O 0.30373118322475 0.23385840879453 0.62804016631582 3.0 3.0
500 O 0.39793483960830 0.72259344738498 0.37912549401770 3.0 3.0
501 O 0.94181441153465 0.28937928538730 0.89306875442888 3.0 3.0
502 O 0.72212802542326 0.17497691356115 0.40943559673639 3.0 3.0
503 O 0.39119766911120 0.10725058537002 0.85634316527964 3.0 3.0
504 O 0.26416671456473 0.42734011820614 0.54602026530172 3.0 3.0
505 Si 0.25275863657029 0.96521744984810 0.83907183010481 2.0 2.0
506 Si 0.46355083197151 0.44628084288731 0.75523624903863 2.0 2.0
507 Si 0.69463587326554 0.07993714185778 0.80719603060531 2.0 2.0
508 Si 0.41627428637001 0.65164337540471 0.21791880273415 2.0 2.0
509 Si 0.40512507126349 0.90199376182903 0.01757860269991 2.0 2.0
510 Si 0.83001621129997 0.78607907906449 0.11696483284248 2.0 2.0
511 Si 0.93149388869220 0.34835003366935 0.94454326780573 2.0 2.0
512 Si 0.81259288577621 0.62674527069438 0.30722667335410 2.0 2.0
513 O 0.05880421660887 0.07509861844367 0.70841601051216 3.0 3.0
514 O 0.60271852781657 0.56908099866495 0.00217922382614 3.0 3.0
515 O 0.56531580520172 0.90250017370917 0.97299047852874 3.0 3.0
516 O 0.26062267050882 0.60008858543802 0.08484767582250 3.0 3.0
517 O 0.70760140228676 0.56872360207450 0.83222622149824 3.0 3.0
518 O 0.41296704957394 0.40722815847050 0.79922122484105 3.0 3.0
519 O 0.26373991551724 0.42894788038508 0.22991757284730 3.0 3.0
520 O 0.53555741941746 0.21012007245584 0.61131538947083 3.0 3.0
521 O 0.38456532209615 0.34696225725832 0.90902067071542 3.0 3.0
522 O 0.90969737957827 0.80412608955090 0.97137495229233 3.0 3.0
523 O 0.81297693887331 0.63060204244218 0.87596733664080 3.0 3.0
524 O 0.20541796143981 0.26864668476372 0.11151471699407 3.0 3.0
525 O 0.59718104699032 0.68528522607530 0.04058465720350 3.0 3.0
526 O 0.31771017654400 0.52332804085794 0.16818151627482 3.0 3.0
527 O 0.37858820559369 0.39282923265205 0.02617896254505 3.0 3.0
528 O 0.21868372189531 0.30933454105735 0.36539152769709 3.0 3.0
529 Si 0.29708158671869 0.59904179712431 0.15586970172121 2.0 2.0
530 Si 0.44276865859007 0.57280650964208 0.99041898467770 2.0 2.0
531 Si 0.14478585143250 0.45923172929225 0.34438590626548 2.0 2.0
532 Si 0.27299862148874 0.53627908137868 0.37359403129880 2.0 2.0
533 Si 0.10835608790582 0.65879912974323 0.86825224046025 2.0 2.0
534 Si 0.15368462467843 0.38569603588276 0.94838718022032 2.0 2.0
535 Si 0.37045155637985 0.65684772122058 0.88607295820286 2.0 2.0
536 Si 0.70367681654757 0.81168908165999 0.54339988261327 2.0 2.0
537 O 0.68953548805604 0.50254575909879 0.94502579157107 3.0 3.0
538 O 0.43014688448067 0.07537080167348 0.73922012009983 3.0 3.0
539 O 0.40301309396076 0.59053668817354 0.26693750866152 3.0 3.0
540 O 0.17455994538643 0.62070938456738 0.85312775012133 3.0 3.0
541 O 0.54896465731696 0.53126403056443 0.44452097670475 3.0 3.0
542 O 0.29408203179467 0.38800737745877 0.82706806194715 3.0 3.0
543 O 0.89838934810986 0.85700600151746 0.72196101577300 3.0 3.0
544 O 0.96537595007056 0.30404923878030 0.61017478981598 3.0 3.0
545 O 0.38170643879344 0.24889626910096 0.19318093730617 3.0 3.0
546 O 0.36303269933773 0.64297866788411 0.15854950906688 3.0 3.0
547 O 0.75063297974494 0.02790757194225 0.79708405228829 3.0 3.0
548 O 0.95035280298324 0.05279755643045 0.40203186234322 3.0 3.0
549 O 0.57198827427708 0.86821032358153 0.30854118722911 3.0 3.0
550 O 0.53449057611189 0.95626852057466 0.76289016157526 3.0 3.0
551 O 0.49693147485825 0.53861465616972 0.94319385175229 3.0 3.0
552 O 0.53766890254425 0.42573917841920 0.77160762532486 3.0 3.0
553 Si 0.43540512572073 0.59996235428021 0.75698911998562 2.0 2.0
554 Si 0.68356107821878 0.49882954768454 0.35934919288569 2.0 2.0
555 Si 0.36598538893706 0.35216587768553 0.83121605184993 2.0 2.0
556 Si 0.47671971936141 0.03075943196857 0.00757257687683 2.0 2.0
557 Si 0.46237478744729 0.34355777351776 0.92758830702421 2.0 2.0
558 Si 0.65746415251535 0.65604349522239 0.65960702126269 2.0 2.0
559 Si 0.61187263782630 0.40675253046338 0.78320034934948 2.0 2.0
560 Si 0.33159742812749 0.85289955037077 0.78447187568634 2.0 2.0
561 O 0.58129797610960 0.67844539835519 0.46601150087469 3.0 3.0
562 O 0.49242559257638 0.65361901750749 0.19483402834619 3.0 3.0
563 O 0.18791586640922 0.07622067996965 0.40295618513283 3.0 3.0
564 O 0.25002417201275 0.95183509328922 0.00921074277072 3.0 3.0
565 O 0.08908755812689 0.82638290700362 0.41133445930846 3.0 3.0
566 O 0.07443743605585 0.49572501308727 0.35317490816987 3.0 3.0
567 O 0.92652653872984 0.61148045941838 0.16601407843169 3.0 3.0
568 O 0.59946585113254 0.20798082816842 0.41192187746726 3.0 3.0
569 O 0.64012352119593 0.36297115367968 0.72225093670656 3.0 3.0
570 O 0.24558708464343 0.08504896514369 0.29441527740966 3.0 3.0
571 O 0.35230200830908 0.89684870562152 0.72364037992349 3.0 3.0
572 O 0.93072885111431 0.74148080934774 0.35310044291349 3.0 3.0
573 O 0.17356755031055 0.82508430887853 0.30818434677495 3.0 3.0
574 O 0.48002234787115 0.55756114785427 0.55142601856871 3.0 3.0
575 O 0.77438491622910 0.10898448208241 0.98965931774386 3.0 3.0
576 O 0.47091874375203 0.29934675083390 0.99067159350759 3.0 3.0
577 Si 0.52172371993218 0.95639507122393 0.68256423905103 2.0 2.0
578 Si 0.55261652563642 0.78403165150689 0.86931092129306 2.0 2.0
579 Si 0.26890037480667 0.90871604425718 0.07383479116724 2.0 2.0
580 Si 0.73585920065838 0.63220792803532 0.87256575105166 2.0 2.0
581 Si 0.05338011449230 0.02279782765998 0.02746593360600 2.0 2.0
582 Si 0.01310659767252 0.31143878839894 0.31962961237530 2.0 2.0
583 Si 0.56317902577342 0.66466630961773 0.77164932734739 2.0 2.0
584 Si 0.49724286158339 0.36858650032130 0.30659374098703 2.0 2.0
585 O 0.23556671116401 0.18153081242956 0.03136441567771 3.0 3.0
586 O 0.54563312404567 0.72184311808693 0.82125010096579 3.0 3.0
587 O 0.12902458009165 0.00380746816721 0.01198023719232 3.0 3.0
588 O 0.10739440181764 0.44480508087015 0.92001428318872 3.0 3.0
589 O 0.36973819059931 0.12048483617189 0.61895888553425 3.0 3.0
590 O 0.03619641472599 0.71028171379683 0.43718854283241 3.0 3.0
591 O 0.49177342432351 0.41637556879545 0.92874748884551 3.0 3.0
592 O 0.22071790047700 0.00917003520585 0.78100180294055 3.0 3.0
593 O 0.58815878123349 0.60048945113897 0.81257372540540 3.0 3.0
594 O 0.43567559932773 0.33111870087670 0.46066643133299 3.0 3.0
595 O 0.81405161899686 0.78172692608821 0.04036648774784 3.0 3.0
596 O 0.64405152819980 0.07048947628345 0.41122898820357 3.0 3.0
597 O 0.22752434688729 0.84099304722569 0.06692038197157 3.0 3.0
598 O 0.36044736920289 0.13920292133700 0.25431489008690 3.0 3.0
599 O 0.33092416416363 0.03140602188395 0.18804635369154 3.0 3.0
600 O 0.12561201638043 0.62227044653074 0.15628035541663 3.0 3.0
601 Si 0.28104517719325 0.11429319310831 0.02061010439890 2.0 2.0
602 Si 0.41850779100866 0.14684792791470 0.07342386352233 2.0 2.0
603 Si 0.57223820747940 0.68912893821705 0.38748658826440 2.0 2.0
604 Si 0.57744469746623 0.25525358940715 0.34963988531766 2.0 2.0
605 Si 0.57572338180427 0.19509448944870 0.21378473584011 2.0 2.0
606 Si 0.71360256878658 0.02287119951319 0.26627347792256 2.0 2.0
607 Si 0.54373717831397 0.47423158113148 0.94168908033842 2.0 2.0
608 Si 0.62296169443434 0.75225527472606 0.07007630606974 2.0 2.0
609 O 0.52247821477203 0.24182895086739 0.17501144140035 3.0 3.0
610 O 0.63866201213348 0.74582798884179 0.14790002235955 3.0 3.0
611 O 0.67891486772636 0.75356330959264 0.49392974901663 3.0 3.0
612 O 0.21932272206172 0.73195344254028 0.37521385338811 3.0 3.0
613 O 0.49878463800413 0.00948078584731 0.08161257834230 3.0 3.0
614 O 0.59094412823365 0.24922877095894 0.81999980912738 3.0 3.0
615 O 0.42304940155976 0.97443051383915 0.98640519566149 3.0 3.0
616 O 0.48650027901876 0.78996475540682 0.91126853420580 3.0 3.0
617 O 0.56471310575587 0.21677866008355 0.03993400930455 3.0 3.0
618 O 0.79300345761371 0.35001651172292 0.07672604319094 3.0 3.0
619 O 0.27149416364542 0.05684042698028 0.07460173772641 3.0 3.0
620 O 0.54793566792027 0.44331896171441 0.13492344063069 3.0 3.0
621 O 0.00911550234281 0.73151605469913 0.00957033966577 3.0 3.0
622 O 0.64178868032831 0.81813293015587 0.59385889843525 3.0 3.0
623 O 0.62098337970129 0.77183535972682 0.91033018063462 3.0 3.0
624 O 0.38280232916320 0.61598882210429 0.70111312142177 3.0 3.0
625 Si 0.26995950518815 0.92349083712508 0.42365006084048 2.0 2.0
626 Si 0.04184517901578 0.61674881317203 0.29117830421039 2.0 2.0
627 Si 0.56951147036175 0.84925712567285 0.58884642980953 2.0 2.0
628 Si 0.39010375533785 0.07890492004560 0.20988019788144 2.0 2.0
629 Si 0.76528599889528 0.75610874863687 0.65997260093794 2.0 2.0
630 Si 0.51829925933698 0.92326534904932 0.47141099141559 2.0 2.0
631 Si 0.38733947295655 0.38252675459517 0.65297876129781 2.0 2.0
632 Si 0.25724795361479 0.05643804559886 0.36872368732639 2.0 2.0
633 O 0.62699551321104 0.23224993538173 0.69226713502699 3.0 3.0
634 O 0.53323365638440 0.42362632571460 0.26550037820959 3.0 3.0
635 O 0.37096777616027 0.31412591337068 0.68716348753356 3.0 3.0
636 O 0.36558972567610 0.62157381372662 0.57721963918470 3.0 3.0
637 O 0.76875739019655 0.05858845813295 0.44500793533759 3.0 3.0
638 O 0.55215472180288 0.99815144979052 0.20265500307391 3.0 3.0
639 O 0.66634491483593 0.57845628874189 0.67792534337786 3.0 3.0
640 O 0.47307495477648 0.51449271428916 0.34371710893965 3.0 3.0
641 O 0.74517853578185 0.06261950561931 0.56742354448936 3.0 3.0
642 O 0.77982152379463 0.99655970232508 0.22781272214633 3.0 3.0
643 O 0.22616959870492 0.41046767442465 0.93163521849784 3.0 3.0
644 O 0.96882926097212 0.17925999218170 0.08715880148303 3.0 3.0
645 O 0.84862116922853 0.55729447488387 0.30838654338359 3.0 3.0
646 O 0.39246856919775 0.84416874296862 0.83487848122673 3.0 3.0
647 O 0.91079531373283 0.67464169665520 0.94700130465072 3.0 3.0
648 O 0.09759086954140 0.18722135437024 0.12417749732376 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU
<Atoms.UnitVectors
40.430687525646064 0.000000000000000 0.000000000000000
0.000000000000000 40.430687525646064 0.000000000000000
0.000000000000000 0.000000000000000 40.430687525646064
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization Off # On|Off
scf.ElectronicTemperature 1000.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver krylov # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstegr
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.050 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
#
# SCF Order-N
#
orderN.HoppingRanges 7.0 # default=5.0 (Ang)
orderN.NumHoppings 3 # default=2
orderN.KrylovH.order 800
orderN.KrylovS.order 1800
orderN.Expand.Core on
orderN.Recalc.Buffer on
orderN.Exact.Inverse.S on
#
# Natural Atomic Orbital (NAO) Analysis
#
NBO.switch on2 # off, on1= for Cluster, on2 = for Krylov,
NBO.Num.CenterAtoms 5 # for "NBO.switch = on2"
<NBO.CenterAtoms
269
304
323
541
574
NBO.CenterAtoms>
NAO.threshold 0.85 # default=0.85 (electron/spin orbital)
|
