Relax atom position only : NH2-Si + H-Si on (Si3N4H2)6 surface (No dangling bond)
1.0
7.61003000 0.00000000 0.00000000
-3.80501500 6.59047930 0.00000000
0.00000000 0.00000000 21.72499000
N Si H
25 18 12
Selective dynamics
Direct
0.70218011 0.02023151 0.63028627 T T T # 1 N1
0.96576190 0.67661226 0.63250278 T T T # 2 N2
0.32725076 0.31052926 0.63038130 T T T # 3 N3
0.29722823 0.97720218 0.29636492 F F F # 4 N4
0.02247595 0.31977864 0.29637453 F F F # 5 N5
0.67979551 0.70226633 0.29640551 F F F # 6 N6
0.70386629 0.03559111 0.49762102 T T T # 7 N7
0.96096704 0.66824787 0.49822842 T T T # 8 N8
0.33282945 0.29766480 0.49758812 T T T # 9 N9
0.29559065 0.96434494 0.42883445 F F F # 10 N10
0.03558590 0.33117868 0.42883807 F F F # 11 N11
0.66874316 0.70432895 0.42887672 F F F # 12 N12
0.69844034 0.03356627 0.36301316 F F F # 13 N13
0.96622592 0.66467353 0.36300932 F F F # 14 N14
0.33515284 0.30137883 0.36297338 F F F # 15 N15
0.29067812 0.96437497 0.56501785 T T T # 16 N16
0.03408548 0.33427637 0.56333256 T T T # 17 N17
0.65991826 0.69552260 0.56207248 T T T # 18 N18
0.33325785 0.66652576 0.35467389 F F F # 19 N19
0.66370150 0.33067153 0.57204869 T T T # 20 N20
0.33222063 0.66862043 0.49814157 T T T # 21 N21
0.66666489 0.33329838 0.42986268 F F F # 22 N22
0.32101819 0.66555969 0.64592006 T T T # 23 N23
0.66656843 0.33308966 0.28630381 F F F # 24 N24
0.98249063 0.30305937 0.70761408 T T T # 25 N
0.55615994 0.76813016 0.61842804 T T T # 26 Si1
0.22719317 0.85220076 0.64118274 T T T # 27 Si2
0.14957281 0.39293022 0.63795820 T T T # 28 Si3
0.40721679 0.23761095 0.29417042 F F F # 29 Si4
0.76203919 0.16922510 0.29418522 F F F # 30 Si5
0.83038872 0.59241565 0.29421095 F F F # 31 Si6
0.59259247 0.77340163 0.49435243 T T T # 32 Si7
0.22383541 0.82402945 0.49771148 T T T # 33 Si8
0.17761064 0.40480778 0.49684852 T T T # 34 Si9
0.40497291 0.22726202 0.42984917 F F F # 35 Si10
0.77267457 0.17763396 0.42986518 F F F # 36 Si11
0.82230137 0.59497191 0.42988003 F F F # 37 Si12
0.59546490 0.77208061 0.36076182 F F F # 38 Si13
0.22769432 0.82317092 0.36074785 F F F # 39 Si14
0.17664155 0.40433268 0.36073086 F F F # 40 Si15
0.40028091 0.22554571 0.56629378 T T T # 41 Si16
0.77558868 0.18067330 0.56512497 T T T # 42 Si17
0.82125115 0.59300091 0.56663572 T T T # 43 Si18
0.65788613 0.07540461 0.66659200 T T T # 44 H1
0.90366394 0.58045854 0.66920252 T T T # 45 H2
0.38675168 0.29232771 0.67059954 T T T # 46 H3
0.30091584 0.90624150 0.25695247 F F F # 47 H4
0.09329128 0.39447484 0.25695244 F F F # 48 H5
0.60416100 0.69726454 0.25708470 F F F # 49 H6
0.33461506 0.30646578 0.24075938 F F F # 50 H7
0.69322591 0.02767308 0.24081106 F F F # 51 H8
0.97189573 0.66507681 0.24082179 F F F # 52 H9
0.88361711 0.36853413 0.70693248 T T T # 53 H
0.89093730 0.14271285 0.70745934 T T T # 54 H10
0.27910491 0.98991956 0.69169916 T T T # 55 H12