./final.sci output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: running#MD System 2.0 @Title (COD #9001578) (0 0 1) surface_2x2x1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Freeze int 0 Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 14 {} {0.13004269 0.12683662 0.38566652} 7 Si1 1 0.0 1 14 {} {0.37571184 0.12073517 0.30680226} 7 Si2 2 0.0 1 14 {} {0.313774492624 0.0845425741861 0.608864942367} 0 Si3 3 0.0 1 14 {} {0.1024219 0.39428009 0.14932701} 7 Si4 4 0.0 1 14 {} {0.09541774 0.37873419 0.46221791} 7 Si5 5 0.0 1 14 {} {0.35346116 0.36762209 0.2282802} 7 Si6 6 0.0 1 14 {} {0.348689593077 0.346253981758 0.53660073975} 0 Si7 7 0.0 1 8 {} {0.07346452 0.01399343 0.10300415} 7 O1 8 0.0 1 8 {} {0.08337909 0.02751215 0.43814045} 7 O2 9 0.0 1 8 {} {0.30335071 0.23953339 0.26806649} 7 O3 10 0.0 1 8 {} {0.318627280115 0.183763680836 0.552389527386} 0 O4 11 0.0 1 8 {} {0.15629441 0.26745267 0.10725334} 7 O5 12 0.0 1 8 {} {0.15806415 0.27534628 0.41464149} 7 O6 13 0.0 1 8 {} {0.42005073 0.4883528 0.26754391} 7 O7 14 0.0 1 8 {} {0.361591333817 0.43720507587 0.595002967964} 0 O8 15 0.0 1 8 {} {0.46706248 0.30769951 0.18374382} 7 O9 16 0.0 1 8 {} {0.4503217 0.37371012 0.48031311} 7 O10 17 0.0 1 8 {} {0.22459574 0.43428344 0.19405882} 7 O11 18 0.0 1 8 {} {0.19914566386 0.400328292187 0.514243643779} 0 O12 19 0.0 1 8 {} {0.26922028 0.06903388 0.35595224} 7 O13 20 0.0 1 8 {} {0.159798499017 0.0719262285502 0.635920324035} 0 O14 21 0.0 1 8 {} {0.01589383 0.14347484 0.3357843} 7 O15 22 0.0 1 8 {} {0.904763661687 0.226527780664 0.65657295294} 0 O16 23 0.0 1 14 {} {0.130848 0.62796108 0.38162465} 7 Si8 24 0.0 1 14 {} {0.38160468 0.62103107 0.30631277} 7 Si9 25 0.0 1 14 {} {0.326183673772 0.5937700341 0.613042389996} 0 Si10 26 0.0 1 14 {} {0.11550856 0.89279477 0.14623402} 7 Si11 27 0.0 1 14 {} {0.09027985 0.8727663 0.46321465} 7 Si12 28 0.0 1 14 {} {0.36161259 0.86852582 0.22814554} 7 Si13 29 0.0 1 14 {} {0.347356564726 0.836385574474 0.537867761381} 0 Si14 30 0.0 1 8 {} {0.0526689 0.51911201 0.10936736} 7 O17 31 0.0 1 8 {} {0.07278031 0.52586796 0.43092495} 7 O18 32 0.0 1 8 {} {0.31020359 0.74093258 0.26789003} 7 O19 33 0.0 1 8 {} {0.382431300653 0.682722950055 0.558576103037} 0 O20 34 0.0 1 8 {} {0.16768258 0.76139398 0.10631188} 7 O21 35 0.0 1 8 {} {0.14592557 0.77706627 0.41178302} 7 O22 36 0.0 1 8 {} {0.42363512 0.99102411 0.26795759} 7 O23 37 0.0 1 8 {} {0.379788896131 0.9372864302 0.591659694407} 0 O24 38 0.0 1 8 {} {0.4784802 0.80817939 0.18525142} 7 O25 39 0.0 1 8 {} {0.44172141 0.86901782 0.48329582} 7 O26 40 0.0 1 8 {} {0.2354014 0.93375915 0.19182948} 7 O27 41 0.0 1 8 {} {0.188737913836 0.863897445793 0.519248570252} 0 O28 42 0.0 1 8 {} {0.27896411 0.57614662 0.35807972} 7 O29 43 0.0 1 8 {} {0.03061046 0.64108441 0.32664364} 7 O30 44 0.0 1 8 {} {0.94742056721 0.543326795935 0.675568609978} 0 O31 45 0.0 1 14 {} {0.62678798 0.16997203 0.38638045} 7 Si15 46 0.0 1 14 {} {0.87145882 0.09568495 0.30785189} 7 Si16 47 0.0 1 14 {} {0.821331725297 0.11679692992 0.615775091096} 0 Si17 48 0.0 1 14 {} {0.59865848 0.3657824 0.14818907} 7 Si18 49 0.0 1 14 {} {0.60201154 0.42146182 0.46063627} 7 Si19 50 0.0 1 14 {} {0.84889419 0.34433038 0.2291379} 7 Si20 51 0.0 1 14 {} {0.839616251346 0.348789521313 0.535527363489} 0 Si21 52 0.0 1 8 {} {0.55985367 0.98659211 0.10417284} 7 O32 53 0.0 1 8 {} {0.57743099 0.07903933 0.44115938} 7 O33 54 0.0 1 8 {} {0.81931904 0.19369528 0.25614838} 7 O34 55 0.0 1 8 {} {0.789291533522 0.195001801196 0.554982240978} 0 O35 56 0.0 1 8 {} {0.65238064 0.23560504 0.10793596} 7 O36 57 0.0 1 8 {} {0.66069784 0.32347211 0.40987064} 7 O37 58 0.0 1 8 {} {0.88096586 0.44366926 0.28321766} 7 O38 59 0.0 1 8 {} {0.92139848109 0.425802276445 0.585809893402} 0 O39 60 0.0 1 8 {} {0.97700497 0.32810289 0.18555444} 7 O40 61 0.0 1 8 {} {0.94834439 0.32527632 0.48678481} 7 O41 62 0.0 1 8 {} {0.71815393 0.40409256 0.19420854} 7 O42 63 0.0 1 8 {} {0.707702341261 0.432371622053 0.514154206416} 0 O43 64 0.0 1 8 {} {0.76069086 0.09628474 0.35948827} 7 O44 65 0.0 1 8 {} {0.677401529782 0.0895967999308 0.650911043241} 0 O45 66 0.0 1 8 {} {0.51014684 0.18474002 0.33758201} 7 O46 67 0.0 1 8 {} {0.404341590962 0.141571214945 0.663008094003} 0 O47 68 0.0 1 14 {} {0.63416668 0.67559786 0.38479645} 7 Si22 69 0.0 1 14 {} {0.87785627 0.60140173 0.30472595} 7 Si23 70 0.0 1 14 {} {0.825291671991 0.652638784762 0.652689334142} 0 Si24 71 0.0 1 14 {} {0.60596507 0.86630801 0.14725146} 7 Si25 72 0.0 1 14 {} {0.59203173 0.92165403 0.46287674} 7 Si26 73 0.0 1 14 {} {0.85899178 0.847082 0.22608629} 7 Si27 74 0.0 1 14 {} {0.842576581604 0.851529460273 0.544570633525} 0 Si28 75 0.0 1 8 {} {0.55608608 0.48778516 0.10538013} 7 O48 76 0.0 1 8 {} {0.5897549 0.57780977 0.43772928} 7 O49 77 0.0 1 8 {} {0.82804375 0.69447392 0.25108943} 7 O50 78 0.0 1 8 {} {0.829781711888 0.71455189156 0.586452535713} 0 O51 79 0.0 1 8 {} {0.65649653 0.73465272 0.10717211} 7 O52 80 0.0 1 8 {} {0.65032956 0.8295077 0.41059182} 7 O53 81 0.0 1 8 {} {0.89145424 0.943397 0.28123409} 7 O54 82 0.0 1 8 {} {0.894292471644 0.973423063583 0.592599732999} 0 O55 83 0.0 1 8 {} {0.98699272 0.83340502 0.18252706} 7 O56 84 0.0 1 8 {} {0.93854038 0.82738445 0.48566859} 7 O57 85 0.0 1 8 {} {0.72866083 0.90832185 0.19129422} 7 O58 86 0.0 1 8 {} {0.695347679518 0.904273097895 0.518913526022} 0 O59 87 0.0 1 8 {} {0.77810657 0.62080984 0.35943792} 7 O60 88 0.0 1 8 {} {0.686780747801 0.56113495992 0.665222191885} 0 O61 89 0.0 1 8 {} {0.52207217 0.68023045 0.33387737} 7 O62 90 0.0 1 8 {} {0.407462061804 0.613226622316 0.673350087884} 0 O63 91 0.0 1 1 {} {0.10504279 0.11085008 0.10711263} 7 H1 92 0.0 1 1 {} {0.20161583 0.29660556 0.07239204} 7 H2 93 0.0 1 1 {} {0.09783099 0.61088924 0.10940759} 7 H3 94 0.0 1 1 {} {0.21192978 0.78691571 0.07071069} 7 H4 95 0.0 1 1 {} {0.59424752 0.08272086 0.10788994} 7 H5 96 0.0 1 1 {} {0.69099098 0.26285387 0.07143291} 7 H6 97 0.0 1 1 {} {0.59451783 0.58242316 0.10816195} 7 H7 98 0.0 1 1 {} {0.69647969 0.76058793 0.07075622} 7 H8 99 0.0 1 14 {} {0.973376098951 0.384023490171 0.649760301926} 0 Si29 100 0.0 1 14 {} {0.554777708628 0.210017646593 0.653422584081} 0 Si30 101 0.0 1 8 {} {0.577347710688 0.324524028851 0.702156669367} 0 O64 102 0.0 1 14 {} {0.649226409698 0.46796764773 0.722203841547} 0 Si31 103 0.0 1 8 {} {0.555150417612 0.274975400957 0.588610384559} 0 O65 104 0.0 1 1 {} {0.622726330474 0.229961763528 0.563715162989} 0 H9 105 0.0 1 1 {} {0.0903183012408 0.0146957269691 0.617411484217} 0 H10 106 0.0 1 8 {} {0.841349579367 0.778239976125 0.698821806724} 0 O66 107 0.0 1 1 {} {0.780030511203 0.856376104368 0.69502643642} 0 H11 108 0.0 1 8 {} {0.130109292774 0.359198612645 0.67071010564} 0 O67 109 0.0 1 1 {} {0.153934913671 0.261318370053 0.671164318941} 0 H12 110 0.0 1 8 {} {0.1677977896 0.647223835139 0.619671956898} 0 O68 111 0.0 1 1 {} {0.111601328447 0.613490377618 0.651449827327} 0 H13 112 0.0 1 8 {} {0.788106217501 0.412896399641 0.756061075466} 0 O69 113 0.0 1 1 {} {0.858152340394 0.481461570379 0.763793412963} 0 H14 114 0.0 1 8 {} {0.555658987223 0.556304476829 0.767571679721} 0 O70 115 0.0 1 1 {} {0.577892341628 0.536531158218 0.807125578507} 0 H15 116 0.0 1 1 {} {0.387422642919 0.689834013178 0.698303960564} 0 H16 117 0.0 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} {9.74432 9.74432 23.42768 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.74432 0 0} {0 9.74432 0} {0 0 23.42768}} {{0.102623887557 0 0} {0 0.102623887557 0} {0 0 0.0426845509244}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 76 68 0 0 49 16 0 0 16 6 0 0 57 45 0 0 84 74 0 0 71 52 0 0 61 4 0 0 35 27 0 0 102 88 0 0 60 50 0 0 81 46 0 0 95 52 0 0 39 29 0 0 13 5 0 0 21 0 0 0 46 21 0 0 43 23 0 0 59 51 0 0 103 100 0 0 26 7 0 0 17 5 0 0 37 29 0 0 66 45 0 0 32 28 0 0 70 44 0 0 77 73 0 0 80 72 0 0 105 20 0 0 48 15 0 0 58 50 0 0 12 0 0 0 17 3 0 0 40 26 0 0 85 71 0 0 55 47 0 0 40 28 0 0 27 8 0 0 90 25 0 0 31 23 0 0 19 0 0 0 14 6 0 0 42 23 0 0 82 74 0 0 37 2 0 0 93 30 0 0 63 51 0 0 79 71 0 0 8 0 0 0 57 49 0 0 108 99 0 0 76 49 0 0 25 14 0 0 33 25 0 0 65 47 0 0 78 70 0 0 89 24 0 0 67 2 0 0 75 48 0 0 31 4 0 0 96 56 0 0 101 100 0 0 87 69 0 0 84 27 0 0 10 2 0 0 94 34 0 0 69 58 0 0 77 69 0 0 10 6 0 0 53 45 0 0 107 106 0 0 36 28 0 0 87 68 0 0 35 23 0 0 61 51 0 0 82 47 0 0 80 68 0 0 18 6 0 0 89 68 0 0 33 29 0 0 78 74 0 0 81 73 0 0 69 43 0 0 102 101 0 0 18 4 0 0 41 27 0 0 54 50 0 0 86 72 0 0 56 48 0 0 41 29 0 0 104 103 0 0 9 1 0 0 32 24 0 0 92 11 0 0 9 5 0 0 72 53 0 0 91 7 0 0 109 108 0 0 34 26 0 0 106 70 0 0 111 110 0 0 19 1 0 0 42 24 0 0 64 46 0 0 11 3 0 0 30 3 0 0 85 73 0 0 47 22 0 0 60 3 0 0 54 46 0 0 97 75 0 0 66 1 0 0 88 70 0 0 99 59 0 0 83 26 0 0 24 13 0 0 99 44 0 0 64 45 0 0 98 79 0 0 55 51 0 0 71 38 0 0 15 5 0 0 110 25 0 0 100 67 0 0 100 65 0 0 62 48 0 0 12 4 0 0 86 74 0 0 20 2 0 0 62 50 0 0 38 28 0 0 83 73 0 0 72 39 0 0 99 22 0 0 63 49 0 0 36 1 0 0 112 102 0 0 113 112 0 0 115 114 0 0 116 90 0 0 114 102 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 68 76 {0 0 0} 0 1 16 49 {0 0 0} 0 2 6 16 {0 0 0} 0 3 45 57 {0 0 0} 0 4 74 84 {0 0 0} 0 5 52 71 {0 0 0} 0 6 4 61 {-1 0 0} 0 7 35 27 {0 0 0} 0 8 102 88 {0 0 0} 0 9 50 60 {0 0 0} 0 10 81 46 {0 1 0} 0 11 52 95 {0 1 0} 0 12 39 29 {0 0 0} 0 13 13 5 {0 0 0} 0 14 0 21 {0 0 0} 0 15 21 46 {-1 0 0} 0 16 23 43 {0 0 0} 0 17 59 51 {0 0 0} 0 18 100 103 {0 0 0} 0 19 7 26 {0 -1 0} 0 20 17 5 {0 0 0} 0 21 29 37 {0 0 0} 0 22 66 45 {0 0 0} 0 23 28 32 {0 0 0} 0 24 44 70 {0 0 0} 0 25 73 77 {0 0 0} 0 26 80 72 {0 0 0} 0 27 105 20 {0 0 0} 0 28 48 15 {0 0 0} 0 29 50 58 {0 0 0} 0 30 12 0 {0 0 0} 0 31 3 17 {0 0 0} 0 32 26 40 {0 0 0} 0 33 71 85 {0 0 0} 0 34 55 47 {0 0 0} 0 35 40 28 {0 0 0} 0 36 8 27 {0 -1 0} 0 37 90 25 {0 0 0} 0 38 31 23 {0 0 0} 0 39 0 19 {0 0 0} 0 40 6 14 {0 0 0} 0 41 23 42 {0 0 0} 0 42 74 82 {0 0 0} 0 43 37 2 {0 1 0} 0 44 30 93 {0 0 0} 0 45 51 63 {0 0 0} 0 46 79 71 {0 0 0} 0 47 0 8 {0 0 0} 0 48 49 57 {0 0 0} 0 49 108 99 {-1 0 0} 0 50 49 76 {0 0 0} 0 51 25 14 {0 0 0} 0 52 25 33 {0 0 0} 0 53 47 65 {0 0 0} 0 54 70 78 {0 0 0} 0 55 89 24 {0 0 0} 0 56 2 67 {0 0 0} 0 57 75 48 {0 0 0} 0 58 31 4 {0 0 0} 0 59 96 56 {0 0 0} 0 60 100 101 {0 0 0} 0 61 87 69 {0 0 0} 0 62 84 27 {1 0 0} 0 63 2 10 {0 0 0} 0 64 34 94 {0 0 0} 0 65 69 58 {0 0 0} 0 66 69 77 {0 0 0} 0 67 10 6 {0 0 0} 0 68 45 53 {0 0 0} 0 69 106 107 {0 0 0} 0 70 36 28 {0 0 0} 0 71 87 68 {0 0 0} 0 72 35 23 {0 0 0} 0 73 51 61 {0 0 0} 0 74 82 47 {0 1 0} 0 75 80 68 {0 0 0} 0 76 18 6 {0 0 0} 0 77 68 89 {0 0 0} 0 78 29 33 {0 0 0} 0 79 74 78 {0 0 0} 0 80 81 73 {0 0 0} 0 81 43 69 {-1 0 0} 0 82 102 101 {0 0 0} 0 83 4 18 {0 0 0} 0 84 27 41 {0 0 0} 0 85 50 54 {0 0 0} 0 86 72 86 {0 0 0} 0 87 56 48 {0 0 0} 0 88 41 29 {0 0 0} 0 89 104 103 {0 0 0} 0 90 1 9 {0 0 0} 0 91 32 24 {0 0 0} 0 92 11 92 {0 0 0} 0 93 5 9 {0 0 0} 0 94 53 72 {0 -1 0} 0 95 7 91 {0 0 0} 0 96 109 108 {0 0 0} 0 97 26 34 {0 0 0} 0 98 70 106 {0 0 0} 0 99 111 110 {0 0 0} 0 100 1 19 {0 0 0} 0 101 24 42 {0 0 0} 0 102 64 46 {0 0 0} 0 103 3 11 {0 0 0} 0 104 3 30 {0 0 0} 0 105 85 73 {0 0 0} 0 106 47 22 {0 0 0} 0 107 60 3 {1 0 0} 0 108 46 54 {0 0 0} 0 109 97 75 {0 0 0} 0 110 66 1 {0 0 0} 0 111 88 70 {0 0 0} 0 112 59 99 {0 0 0} 0 113 26 83 {-1 0 0} 0 114 13 24 {0 0 0} 0 115 44 99 {0 0 0} 0 116 64 45 {0 0 0} 0 117 98 79 {0 0 0} 0 118 51 55 {0 0 0} 0 119 71 38 {0 0 0} 0 120 15 5 {0 0 0} 0 121 25 110 {0 0 0} 0 122 100 67 {0 0 0} 0 123 65 100 {0 0 0} 0 124 48 62 {0 0 0} 0 125 4 12 {0 0 0} 0 126 86 74 {0 0 0} 0 127 2 20 {0 0 0} 0 128 62 50 {0 0 0} 0 129 28 38 {0 0 0} 0 130 73 83 {0 0 0} 0 131 72 39 {0 0 0} 0 132 22 99 {0 0 0} 0 133 49 63 {0 0 0} 0 134 1 36 {0 -1 0} 0 135 102 112 {0 0 0} 0 136 113 112 {0 0 0} 0 137 114 115 {0 0 0} 0 138 90 116 {0 0 0} 0 139 102 114 {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