Si-Ca INTERFACE MODEL:
CELL_PARAMETERS {bohr}
7.2571 0 0
3.6286 6.2848 0
0 0 76.562229619
ATOMIC_POSITIONS {bohr}
Si 0.000004054 0.000003463 0.016308497
Si -0.000001094 -0.000003830 4.489174421
Si 7.257141480 4.189868637 5.999537065
Si 7.257133209 4.189863958 10.473286508
Si 3.628575491 2.094936861 11.973252338
Si 3.628570256 2.094934803 16.430504186
Si 0.000010712 0.000006729 18.146793184
Ca 3.628568494 2.094932787 22.304023020
F 7.257123535 4.189858533 23.825058945
F 3.628568504 2.094932011 26.870830128
Ca 7.257131017 4.189862525 28.409042035
F -0.000006955 -0.000006464 29.948680154
F 7.257136342 4.189868068 32.957617827
Ca -0.000001243 -0.000001207 34.497426670
F 3.628561267 2.094929538 36.036841485
F 0.000005157 0.000004038 39.046999363
Ca 3.628567399 2.094935053 40.586466669
F 7.257130012 4.189865570 42.126345261
F 3.628573825 2.094939557 45.135413497
Ca 7.257136349 4.189870078 46.675167885
F -0.000001530 0.000000986 48.213490692
F 7.257142087 4.189875813 51.259381325
Ca -0.000002800 0.000001493 52.780496762
Si 3.628555485 2.094927060 56.937848964
Si -0.000003970 -0.000001095 58.654161942
Si -0.000008185 -0.000004137 63.111467168
Si 7.257134401 4.189868469 64.611479701
Si 7.257126496 4.189863455 69.085265118
Si 3.628568771 2.094936219 70.595651730
Si 3.628561436 2.094931028 75.068530590
.........................................................
Si-F 25% INTERFACE MODEL (I):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 77.112861935
ATOMIC_POSITIONS {bohr}
Si 0.022876833 0.021080568 -0.018258560
Si 0.037615649 0.025807102 4.455579784
Si 7.315402308 4.219485200 6.009710819
Si 7.347111208 4.242186754 10.490879741
Si 3.702380707 2.123267021 11.906048097
Si 3.660942600 1.996438279 16.369381057
Si 0.071786855 0.086848236 18.348260665
Ca 3.659963107 2.264799821 22.481618968
F 7.232252676 3.646288757 24.178488728
F 3.394981219 1.568940159 26.795693239
Ca 7.251084071 4.192615593 28.512884531
F -0.073761539 0.064436191 30.348044199
F 7.145159171 4.192063127 33.154930068
Ca -0.069458085 -0.008764412 34.817833585
F 3.611025921 2.088055713 36.322819184
F -0.053813157 0.005477841 39.314330728
Ca 3.616129804 2.120612269 40.846638494
F 7.312125190 4.146713549 42.471278474
F 3.627612180 2.104557223 45.322388919
Ca 7.184569796 4.237040497 47.193253487
F 0.512032826 -0.274361229 48.811874891
F 7.790464935 3.917165969 51.474172470
Ca -0.159252831 0.200174776 53.125362050
Si 3.632036609 1.939676204 57.269230853
Si 0.011856787 0.106234392 59.253883936
Si -0.008043590 0.006492822 63.705618132
Si 7.202025577 4.205788423 65.100107110
Si 7.245408249 4.214296852 69.582609869
Si 3.648855588 2.106535594 71.142360936
Si 3.663993928 2.113116779 75.613597098
Si 3.660708292 6.299378606 0.021661102
Si 3.675435653 6.301938313 4.497439359
Si 10.933329611 10.497150867 5.946074914
Si 10.944338226 10.499732959 10.412227566
Si 7.356773920 8.424463261 12.048953189
Si 7.569239018 8.546007781 16.555046756
Si 3.777216220 6.371804651 17.351890333
F 3.634968275 6.282649270 20.779378897
F 7.315940375 8.410999693 27.407116752
Ca 10.731878598 10.383529580 28.988040417
F 3.458670975 6.185545628 29.893307262
F 10.836229116 10.445537731 33.333467928
Ca 3.588522998 6.261658436 34.734757033
F 7.194492371 8.343929563 36.324362089
F 3.603187377 6.272544245 39.353892423
Ca 7.201680954 8.350271870 40.868311039
F 10.866497737 10.466840497 42.222670293
F 7.253489597 8.381886190 45.340581288
Ca 10.891174270 10.483989699 46.551709143
F 3.633639346 6.293111193 48.308414670
F 7.634098839 8.608421513 54.684827269
Si 7.212018824 8.351955134 58.091072184
Si 3.398510598 6.161906622 58.859111130
Si 3.612345707 6.287452630 63.424203723
Si 10.891364232 10.481752736 65.173598355
Si 10.898569215 10.484037367 69.640898540
Si 7.262614182 8.389310348 71.129908769
Si 7.279823425 8.394436555 75.601823267
Si 7.301903339 0.022014607 0.006386015
Si 7.323223535 0.029282440 4.486706145
Si 14.551373252 4.205619101 5.994252727
Si 14.546078589 4.199381129 10.473762925
Si 10.932946414 2.106686178 12.045099064
Si 10.981038260 2.127307285 16.517019783
Si 7.296355095 0.017156895 18.206441575
Ca 10.871250340 2.075923946 22.610855774
F 14.546480411 4.200819294 23.990650866
F 10.961765673 2.133544883 27.175105783
Ca 14.423033715 4.134802612 28.644369088
F 7.199520039 -0.036903780 30.171009934
F 14.527857910 4.197153596 33.275520982
Ca 7.238626437 -0.010850145 34.750802223
F 10.826317521 2.061235628 36.277148780
F 7.261513650 0.004556939 39.312780289
Ca 10.858548488 2.082138961 40.931638343
F 14.427313684 4.143564337 42.461794851
F 10.886137953 2.100748649 45.903975379
Ca 14.603971920 4.247353219 47.127008319
F 6.764134607 -0.275404454 48.812269047
F 14.086019425 3.950787311 51.416426261
Ca 7.462968954 0.128335284 53.172564826
Si 10.835623907 2.068144893 57.528347629
Si 7.186886100 -0.025889694 59.205548846
Si 7.249190284 0.005467359 63.644995538
Si 14.549857538 4.217833848 65.138290866
Si 14.547790512 4.212805627 69.612270407
Si 10.892425010 2.106642168 71.063583175
Si 10.912628219 2.113522995 75.552692475
Si 10.916309023 6.295585983 -0.018523791
Si 10.931363040 6.301054180 4.454750362
Si 18.205199379 10.492733928 6.007847020
Si 18.242236531 10.507613922 10.488293800
Si 14.583842230 8.413041325 11.908464198
Si 14.433433827 8.450931423 16.372490147
Si 11.003325849 6.268286783 18.339394988
Ca 14.674823194 8.308760696 22.479444688
F 17.658706963 10.711470461 24.179122607
F 13.937570133 8.432394366 26.792142047
Ca 18.144865584 10.463263443 28.513692003
F 10.905741032 6.184505248 30.348247875
F 18.090051553 10.376209496 33.155630008
Ca 10.843222342 6.228840359 34.817716147
F 14.499095934 8.368671211 36.322633770
F 10.861645519 6.238911620 39.314076514
Ca 14.527690969 8.360355795 40.846732277
F 18.130164237 10.548639499 42.471773880
F 14.517410595 8.382475628 45.323418804
Ca 18.142700692 10.396116907 47.191999536
F 10.899378301 6.877687781 48.814551874
F 18.162683316 11.083122440 51.471878921
Ca 10.975690744 6.062076829 53.128637045
Si 14.373477456 8.481979667 57.273923269
Si 10.991918025 6.241580105 59.249010792
Si 10.876328640 6.283407785 63.702209973
Si 18.125118923 10.436128225 65.098585883
Si 18.152058682 10.466357303 69.581800876
Si 14.535231653 8.392815119 71.143339560
Si 14.550412309 8.398488354 75.614034116
.........................................................
Si-F 25% INTERFACE MODEL (II):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 77.259502999
ATOMIC_POSITIONS {bohr}
Si -0.038884740 -0.279402893 0.038874741
Si -0.046868605 -0.257802703 4.511129108
Si 7.204884890 3.950307528 6.015619046
Si 7.190834304 4.003359835 10.500197126
Si 3.579283961 1.893688625 11.986129224
Si 3.530207157 1.986418701 16.423228969
Si -0.026922875 -0.015438995 18.302898964
Ca 3.597025392 2.068575107 22.666297267
F 7.282762984 3.659518693 24.016451774
F 3.393238020 2.249467252 27.059344885
Ca 7.252825327 4.278655881 28.527937381
F 0.022802170 0.065777567 30.319885282
F 7.258170682 4.232689312 33.234642059
Ca -0.004769884 0.060485714 34.782365812
F 3.622315105 2.206805695 36.346872468
F -0.014530281 0.114783730 39.344932883
Ca 3.616275552 2.241304155 40.850547947
F 7.350222287 4.266326355 42.531386477
F 3.597618607 2.252264031 45.355100614
Ca 7.170692649 4.403289580 47.156807521
F 0.537447608 -0.156959599 48.947269183
F 7.831467632 4.112648319 51.466359513
Ca -0.313618685 0.354368217 53.148857058
Si 3.591476603 3.307570495 59.621894576
Si -0.016683366 0.456605869 59.468238255
Si -0.180286487 -0.302040477 63.851711999
Si 7.362757740 3.852249440 65.418095142
Si 7.278541819 3.896916532 69.858646765
Si 3.586282670 1.845876864 71.303218155
Si 3.584216572 1.831605222 75.782714577
Si 3.581614006 6.029428053 0.008425713
Si 3.579681981 6.033741309 4.485660903
Si 10.823145941 10.196175128 6.010407713
Si 10.801350124 10.279355421 10.491770497
Si 7.240052689 8.157665938 12.107529113
Si 7.000424709 8.401115316 16.693413586
Si 3.520533766 6.090968690 18.237239443
F 11.356880237 10.682616561 24.054947530
F 7.255421073 8.410541830 27.392828456
Ca 10.835358926 10.474843617 28.547530180
F 3.610805123 6.288303794 30.311321973
F 10.901637546 10.548184043 33.268479891
Ca 3.635344089 6.362342147 34.748277456
F 7.210215497 8.455620648 36.343633204
F 3.622023219 6.390344021 39.432684851
Ca 7.216665705 8.483752878 40.863728723
F 10.871434460 10.594032532 42.264099224
F 7.224410611 8.553377234 45.366924642
Ca 10.866741535 10.649699162 46.566145335
F 3.609690309 6.431178375 48.314557102
F 3.600814641 5.648276433 54.215329784
Si 7.656226337 9.068930069 57.275616135
Si 3.598258980 6.985167400 57.091003487
Si 3.587558859 5.448325103 63.718813304
Si 10.845910358 10.319180466 65.287716476
Si 10.842352663 10.241491271 69.767133346
Si 7.238958257 8.099309859 71.290789565
Si 7.217816964 8.115568141 75.763222510
Si 7.198876297 -0.280321675 0.062508836
Si 7.198629912 -0.256831376 4.544805028
Si 14.463143523 3.940921818 5.990901517
Si 14.471135942 3.972120928 10.469480850
Si 10.826509060 1.891915751 11.914619001
Si 10.854264023 1.853212158 16.416557430
Si 7.165887485 -0.057534659 18.157217989
Ca 10.854206724 1.917376523 22.692302867
F 14.341034995 4.268478715 23.568788694
F 11.058626014 2.207155050 27.146203674
Ca 14.489230955 4.227177893 28.897993033
F 7.217226115 0.056027712 30.062718746
F 14.492663433 4.260967635 33.334229322
Ca 7.242268707 0.081441890 34.711182622
F 10.868761200 2.165651901 36.343976949
F 7.242349311 0.123926082 39.333668030
Ca 10.865683131 2.210443636 40.835527079
F 14.383123682 4.277877509 42.517476891
F 10.868555553 2.208877808 46.053251521
Ca 14.556519883 4.417270931 47.149995298
F 6.654289618 -0.113338689 48.944510550
F 13.902824436 4.087094312 51.461941942
Ca 7.492506328 0.383801863 53.153367896
Si 10.853407197 2.412587900 57.632770490
Si 7.204888002 0.462209376 59.467897102
Si 7.357617811 -0.300494332 63.850293620
Si 14.328741970 3.849971153 65.423574328
Si 14.404154672 3.895360460 69.866153757
Si 10.838309362 1.658504155 71.277888836
Si 10.833579336 1.754257036 75.760125071
Si 10.835676462 5.976259764 -0.021787392
Si 10.831364285 6.014400751 4.466066803
Si 18.099334604 10.206551691 6.028082606
Si 18.110628953 10.232980303 10.527510613
Si 14.417332765 8.160855978 11.942941739
Si 14.601475889 8.353651347 16.466219035
Si 10.785994590 6.218618345 17.060520024
Ca 14.648087226 8.461698516 22.710448614
F 17.791242774 10.671963808 24.202739044
F 14.533279426 8.195488539 27.155132934
Ca 18.199769322 10.473528765 28.636761851
F 10.891784035 6.324283648 30.297558223
F 18.107286146 10.559853876 33.222315359
Ca 10.855157917 6.369436476 34.772351681
F 14.538730572 8.460915943 36.351754562
F 10.860163665 6.390903231 39.326718741
Ca 14.523956337 8.491809314 40.839301852
F 18.128161194 10.709275820 42.498420773
F 14.516554509 8.566803779 45.367791417
Ca 18.128938417 10.516753588 47.152601797
F 10.878721992 7.048965414 48.793144673
F 18.097130040 11.235355901 51.513783898
Ca 10.875878687 6.412971196 53.128014522
Si 14.057032532 9.074249824 57.275813725
Si 10.856946381 6.595084740 59.272398423
Si 10.848174228 6.152238789 63.767744849
Si 18.101465808 9.812015322 65.076528941
Si 18.097249372 10.033208341 69.628065541
Si 14.442791564 8.099593952 71.297075222
Si 14.457162219 8.117324088 75.771996962
.........................................................
Si-F 25% INTERFACE MODEL (III):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 77.259578032
ATOMIC_POSITIONS {bohr}
Si -0.058202849 -0.280284667 0.062470335
Si -0.058460468 -0.256830567 4.544783742
Si 7.206071206 3.940944119 5.990889130
Si 7.214028124 3.972090007 10.469480308
Si 3.569428960 1.891894321 11.914616685
Si 3.597166436 1.853154911 16.416548083
Si -0.091188498 -0.057557484 18.157238963
Ca 3.597106334 1.917343187 22.692328095
F 7.083929143 4.268423559 23.568795291
F 3.801528205 2.207148408 27.146202721
Ca 7.232128150 4.227158508 28.898023122
F -0.039868225 0.056031547 30.062743859
F 7.235550171 4.260944923 33.334214460
Ca -0.014819199 0.081433679 34.711172961
F 3.611653610 2.165623302 36.344021093
F -0.014772462 0.123897377 39.333723868
Ca 3.608570637 2.210413607 40.835566485
F 7.126013708 4.277869177 42.517521446
F 3.611440823 2.208831033 46.053291265
Ca 7.299398602 4.417246464 47.150029947
F -0.602862109 -0.113274842 48.944568479
F 6.645740109 4.087094050 51.462030234
Ca 0.235376119 0.383930048 53.153427668
Si 3.596294088 2.412596975 57.632844980
Si -0.052157622 0.462403193 59.468016963
Si 0.100458077 -0.300409233 63.850310462
Si 7.071679707 3.850027313 65.423657051
Si 7.147027130 3.895423677 69.866226192
Si 3.581215622 1.658525850 71.277963403
Si 3.576481353 1.754296400 75.760193645
Si 3.578583987 5.976287305 -0.021776159
Si 3.574265906 6.014398665 4.466067098
Si 10.842243405 10.206520231 6.028098340
Si 10.853554862 10.232956802 10.527530552
Si 7.160239620 8.160863350 11.942925691
Si 7.344403842 8.353576079 16.466228178
Si 3.528932591 6.218551356 17.060531193
Ca 7.391058336 8.461630232 22.710460299
F 10.534135377 10.671924655 24.202750658
F 7.276221580 8.195454220 27.155149838
Ca 10.942638776 10.473497200 28.636794188
F 3.634664715 6.324239356 30.297590033
F 10.850191161 10.559822127 33.222349434
Ca 3.598034105 6.369411487 34.772381962
F 7.281626954 8.460886592 36.351792580
F 3.603045329 6.390857730 39.326736262
Ca 7.266840438 8.491776116 40.839337654
F 10.871056324 10.709221377 42.498475729
F 7.259430986 8.566823808 45.367887472
Ca 10.871851175 10.516720904 47.152656357
F 3.621641431 7.048907609 48.793164640
F 10.839954356 11.235339619 51.513844489
Ca 3.618819881 6.412984678 53.128057588
Si 6.799929953 9.074202595 57.275871404
Si 3.599849143 6.595150864 59.272417911
Si 3.591079338 6.152322122 63.767792014
Si 10.844368605 9.812057191 65.076667054
Si 10.840160139 10.033293482 69.628177020
Si 7.185675348 8.099664501 71.297139732
Si 7.200096940 8.117344468 75.772075633
Si 7.218214929 -0.279367764 0.038845192
Si 7.210243085 -0.257803185 4.511095622
Si 14.461980559 3.950323747 6.015635270
Si 14.447953491 4.003341958 10.500210347
Si 10.836391536 1.893668850 11.986164311
Si 10.787348390 1.986394757 16.423236772
Si 7.230183092 -0.015465258 18.302918311
Ca 10.854108221 2.068578965 22.666329919
F 14.539856909 3.659500593 24.016439828
F 10.650346853 2.249464830 27.059361590
Ca 14.509907637 4.278603836 28.527975458
F 7.279897877 0.065747413 30.319895727
F 14.515263366 4.232684297 33.234674938
Ca 7.252307351 0.060452565 34.782370528
F 10.879406886 2.206776620 36.346910689
F 7.242570124 0.114761520 39.344997651
Ca 10.873344469 2.241273009 40.850593269
F 14.607292335 4.266303095 42.531439881
F 10.854676429 2.252227668 45.355188772
Ca 14.427773769 4.403250892 47.156830427
F 7.794463579 -0.156993616 48.947291504
F 15.088573824 4.112713484 51.466444762
Ca 6.943406643 0.354400550 53.148895069
Si 10.848572909 3.307717193 59.621907985
Si 7.240376360 0.456784473 59.468345135
Si 7.076875611 -0.301950729 63.851724863
Si 14.619817229 3.852302687 65.418186926
Si 14.535680052 3.896982329 69.858727123
Si 10.843388144 1.845899665 71.303268953
Si 10.841330875 1.831671355 75.782800413
Si 10.838725132 6.029464561 0.008447330
Si 10.836806680 6.033736297 4.485627921
Si 18.080264793 10.196170401 6.010417570
Si 18.058469440 10.279340001 10.491763707
Si 14.497157886 8.157650390 12.107520360
Si 14.257557726 8.401039329 16.693398367
Si 10.777628673 6.090873223 18.237303190
F 18.614001052 10.682580938 24.055034320
F 14.512522629 8.410510118 27.392835308
Ca 18.092487658 10.474825702 28.547588309
F 10.867935075 6.288273841 30.311337402
F 18.158738872 10.548162492 33.268532405
Ca 10.892449306 6.362322646 34.748312953
F 14.467301625 8.455602136 36.343656331
F 10.879101770 6.390299483 39.432726476
Ca 14.473750476 8.483725234 40.863761206
F 18.128524301 10.593980983 42.264220242
F 14.481516843 8.553362547 45.367001333
Ca 18.123825733 10.649715382 46.566215138
F 10.866788610 6.431153785 48.314662422
F 10.857920877 5.648336560 54.215297265
Si 14.913336881 9.068878562 57.275662413
Si 10.855366859 6.985168288 57.091044000
Si 10.844663486 5.448300146 63.718866682
Si 18.103013496 10.319294815 65.287789220
Si 18.099454112 10.241540634 69.767203425
Si 14.496085881 8.099382573 71.290856992
Si 14.474902106 8.115587571 75.763307110
.........................................................
Si-F 50% INTERFACE MODEL (I):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 77.818401053
ATOMIC_POSITIONS {bohr}
Si 0.000000000 0.134462998 -0.019066319
Si -0.000000000 0.208794641 4.458965478
Si 7.257100000 4.402430759 5.997127612
Si 7.257100000 4.472594132 10.479510414
Si 3.628600021 2.360767796 11.948916804
Si 3.628600012 2.285558882 16.409825894
Si 0.000000000 0.431438827 18.395618963
Ca 3.628600009 2.530179313 22.821694330
F 7.257100000 3.863667888 24.460957058
F 3.628600044 1.370431426 27.040775430
Ca 7.257100000 3.954088364 28.847408796
F -0.000000000 -0.044727451 30.660368246
F 7.257100000 4.101218442 33.625862998
Ca 0.000000000 -0.117449544 35.144918552
F 3.628599988 1.911316550 36.640420458
F 0.000000000 -0.030976549 39.673637702
Ca 3.628599975 2.026774721 41.308229422
F 7.257100000 4.098643089 42.858624152
F 3.628599976 1.924852404 46.084530612
Ca 7.257100000 4.454626591 47.518397852
F 0.000000000 -1.092968542 49.735080750
F 7.257100000 3.759164951 51.591061207
Ca -0.000000000 0.474239217 53.690678315
Si 3.628599983 1.781881444 58.042073510
Si 0.000000000 -0.029393318 60.004800035
Si -0.000000000 -0.009925622 64.428014453
Si 7.257100000 4.214792086 65.806526294
Si 7.257100000 4.258282424 70.283482752
Si 3.628599975 2.143602316 71.776038755
Si 3.628599990 2.212444392 76.261845356
Si 3.628600000 6.400882317 -0.010969483
Si 3.628600015 6.471100158 4.459276783
Si 10.885700013 10.673246389 5.951070951
Si 10.885700016 10.743810658 10.422087656
Si 7.257100000 8.681922786 11.987611266
Si 7.257100000 8.926066513 16.491226770
Si 3.628600027 6.601951435 17.602703896
F 3.628600081 6.446996781 20.844745433
F 7.257100000 8.314241223 27.726403834
Ca 10.885699977 10.153020902 29.196719428
F 3.628599985 5.788874373 30.403405674
F 10.885699943 10.205305601 33.544460852
Ca 3.628599997 6.081333511 35.139922509
F 7.257100000 8.279467204 36.672225860
F 3.628599955 6.145739909 39.665731314
Ca 7.257100000 8.309885883 41.165184387
F 10.885699986 10.445968936 42.648553955
F 7.257100000 8.524345064 45.540144280
Ca 10.885700003 10.361648434 47.182020680
F 3.628600041 6.469686259 48.517560861
F 7.257100000 8.814495827 55.355834427
Si 7.257100000 8.322509138 58.547591614
Si 3.628599975 5.983067262 59.653139076
Si 3.628600006 6.254194683 64.190529418
Si 10.885700006 10.422675102 65.833839786
Si 10.885699992 10.491268364 70.307866836
Si 7.257100000 8.429777350 71.846912929
Si 7.257100000 8.497304991 76.312374773
Si 7.257100000 0.134463032 -0.019066326
Si 7.257100000 0.208794674 4.458965452
Si 14.514200000 4.402430734 5.997127602
Si 14.514200000 4.472594101 10.479510453
Si 10.885699979 2.360767796 11.948916804
Si 10.885699988 2.285558882 16.409825894
Si 7.257100000 0.431438796 18.395618987
Ca 10.885699991 2.530179313 22.821694330
F 14.514200000 3.863668040 24.460956971
F 10.885699956 1.370431426 27.040775430
Ca 14.514200000 3.954088319 28.847408711
F 7.257100000 -0.044727448 30.660368351
F 14.514200000 4.101218367 33.625863019
Ca 7.257100000 -0.117449548 35.144918504
F 10.885700012 1.911316550 36.640420458
F 7.257100000 -0.030976513 39.673637706
Ca 10.885700025 2.026774721 41.308229422
F 14.514200000 4.098643155 42.858624153
F 10.885700024 1.924852404 46.084530612
Ca 14.514200000 4.454626627 47.518397929
F 7.257100000 -1.092968652 49.735080886
F 14.514200000 3.759164963 51.591061406
Ca 7.257100000 0.474239253 53.690678192
Si 10.885700017 1.781881444 58.042073510
Si 7.257100000 -0.029393240 60.004800009
Si 7.257100000 -0.009925626 64.428014444
Si 14.514200000 4.214792131 65.806526278
Si 14.514200000 4.258282444 70.283482700
Si 10.885700025 2.143602316 71.776038755
Si 10.885700010 2.212444392 76.261845356
Si 10.885700000 6.400882317 -0.010969483
Si 10.885699985 6.471100158 4.459276783
Si 18.142799987 10.673246389 5.951070951
Si 18.142799984 10.743810658 10.422087656
Si 14.514200000 8.681922758 11.987611303
Si 14.514200000 8.926066448 16.491226823
Si 10.885699973 6.601951435 17.602703896
F 10.885699919 6.446996781 20.844745433
F 14.514200000 8.314241368 27.726403882
Ca 18.142800023 10.153020902 29.196719428
F 10.885700015 5.788874373 30.403405674
F 18.142800057 10.205305601 33.544460852
Ca 10.885700003 6.081333511 35.139922509
F 14.514200000 8.279467187 36.672225832
F 10.885700045 6.145739909 39.665731314
Ca 14.514200000 8.309885976 41.165184442
F 18.142800014 10.445968936 42.648553955
F 14.514200000 8.524345213 45.540144303
Ca 18.142799997 10.361648434 47.182020680
F 10.885699959 6.469686259 48.517560861
F 14.514200000 8.814495893 55.355834420
Si 14.514200000 8.322509181 58.547591622
Si 10.885700025 5.983067262 59.653139076
Si 10.885699994 6.254194683 64.190529418
Si 18.142799994 10.422675102 65.833839786
Si 18.142800008 10.491268364 70.307866836
Si 14.514200000 8.429777368 71.846912915
Si 14.514200000 8.497305006 76.312374769
.........................................................
Si-F 50% INTERFACE MODEL (II):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 78.183821318
ATOMIC_POSITIONS {bohr}
Si -0.010017285 -0.002137802 -0.033967343
Si 0.006513384 0.004980293 4.433583184
Si 7.304530150 4.204030831 6.031882245
Si 7.359493562 4.235456281 10.515844726
Si 3.684445334 2.116126870 11.821603146
Si 3.494735646 2.036654041 16.269924394
Si 0.128477418 0.063576132 18.551866818
Ca 3.681704238 2.120118796 22.796058689
F 6.518203090 3.759133760 24.985322526
F 2.307092553 1.330677089 26.648936367
Ca 7.449782068 4.299687179 28.957498859
F 0.082856164 0.046618312 30.993175193
F 7.175159802 4.141980586 33.611333940
Ca -0.025572545 -0.015255687 35.364573364
F 3.656558799 2.110772993 36.838843508
F -0.028016345 -0.015905815 39.835760806
Ca 3.654141209 2.110137926 41.309948338
F 7.339058166 4.237750327 43.063230803
F 3.545723786 2.048270453 45.681329532
Ca 7.064445745 4.080050098 47.717138457
F 1.321533124 0.764238430 50.025682308
F 7.996079617 4.620633996 51.689321755
Ca -0.053070925 -0.025199497 53.878601564
Si 3.500110931 2.031316900 58.122976850
Si 0.133860611 0.058244146 60.404921557
Si -0.055832096 -0.021219713 64.853260125
Si 7.154772465 4.144302535 66.159040355
Si 7.209736687 4.175728585 70.643015164
Si 3.622102872 2.089928869 72.241318787
Si 3.638634846 2.097047741 76.708873997
Si 3.641488159 6.286509919 0.040251097
Si 3.661846630 6.291962990 4.524499897
Si 10.883631694 10.471909089 5.955507398
Si 10.879196361 10.462608788 10.424177486
Si 7.303350429 8.392051771 12.145499056
Si 7.558810675 8.543917874 16.679112135
Si 3.725855162 6.356162279 17.422152961
F 3.208378291 6.036410906 20.849793606
F 7.356647433 8.435701140 27.940443693
Ca 10.709982536 10.372031874 29.339400126
F 3.420395783 6.163543085 30.332465935
F 10.911205578 10.488792130 33.851848493
Ca 3.628037300 6.284063293 35.207580665
F 7.210607465 8.352651082 36.811916178
F 3.675076491 6.311939969 39.862602415
Ca 7.257624746 8.380515172 41.466997475
F 10.860110551 10.460638941 42.822673030
F 7.465276396 8.501041142 46.342177300
Ca 11.061354333 10.577410835 47.335103843
F 3.529013176 6.228876341 48.734171966
F 7.677378628 8.628221963 55.824994253
Si 7.159859186 8.308446080 59.252654569
Si 3.326898890 6.120687266 59.995724259
Si 3.582370544 6.272559735 64.529362408
Si 10.892171364 10.486850872 66.250695775
Si 10.887736947 10.477551397 70.719380617
Si 7.223872736 8.372647879 72.150401555
Si 7.244230685 8.378100780 76.634654366
Si 7.270038076 0.001659950 0.040251034
Si 7.290396579 0.007113022 4.524499846
Si 14.512181662 4.187059107 5.955507472
Si 14.507746336 4.177758831 10.424177601
Si 10.931900416 2.107201773 12.145499086
Si 11.187360631 2.259067732 16.679112118
Si 7.354405086 0.071312281 17.422152948
F 6.836928295 -0.248439030 20.849793439
F 10.985197673 2.150851245 27.940443918
Ca 14.338532602 4.087182009 29.339400368
F 7.048945870 -0.121307575 30.332464902
F 14.539755305 4.203941730 33.851848395
Ca 7.256587310 -0.000786629 35.207581025
F 10.839157680 2.067801667 36.811916908
F 7.303626296 0.027089377 39.862601695
Ca 10.886174793 2.095665027 41.466997123
F 14.488660297 4.175788521 42.822672908
F 11.093826274 2.216191823 46.342178370
Ca 14.689904401 4.292560930 47.335104086
F 7.157562914 -0.055973736 48.734171797
F 11.305928613 2.343371930 55.824994421
Si 10.788409258 2.023596090 59.252654576
Si 6.955448926 -0.164162579 59.995724269
Si 7.210920556 -0.012290260 64.529362375
Si 14.520721341 4.202000907 66.250695894
Si 14.516286904 4.192701421 70.719380694
Si 10.852422787 2.087797833 72.150401598
Si 10.872780764 2.093250747 76.634654420
Si 10.875632682 6.282712223 -0.033967400
Si 10.892163386 6.289830274 4.433583141
Si 18.190180133 10.488880841 6.031882218
Si 18.245143550 10.520306212 10.515844718
Si 14.570095277 8.400976935 11.821603126
Si 14.380385660 8.321504043 16.269924350
Si 11.014127415 6.348426047 18.551866764
Ca 14.567354008 8.404968647 22.796058597
F 17.403852254 10.043983864 24.985322969
F 13.192742116 7.615526207 26.648935901
Ca 18.335432009 10.584537310 28.957499127
F 10.968505852 6.331468626 30.993175203
F 18.060809578 10.426831300 33.611334410
Ca 10.860077453 6.269594130 35.364573191
F 14.542208876 8.395622243 36.838843456
F 10.857633562 6.268944935 39.835760860
Ca 14.539791287 8.394988155 41.309948398
F 18.224707986 10.522601101 43.063231294
F 14.431374119 8.333120126 45.681329498
Ca 17.950095650 10.364900214 47.717138813
F 12.207183780 7.049089450 50.025682803
F 18.881728633 10.905483943 51.689322321
Ca 10.832579415 6.259650735 53.878601646
Si 14.385760970 8.316167005 58.122976925
Si 11.019510609 6.343094159 60.404921620
Si 10.829817956 6.263630222 64.853260171
Si 18.040422460 10.429152468 66.159040324
Si 18.095386672 10.460578588 70.643015113
Si 14.507752883 8.374778891 72.241318839
Si 14.524284885 8.381897711 76.708874061
.........................................................
Si-F 50% INTERFACE MODEL (III):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 79.853102089
ATOMIC_POSITIONS {bohr}
Si 0.000000000 -0.271669613 0.407637208
Si -0.000000000 -0.271434667 4.907106209
Si 7.257100000 3.919530478 6.438916459
Si 7.257100000 3.957233188 10.908428589
Si 3.628600021 1.813480996 12.343724858
Si 3.628600047 2.058142391 16.806727487
Si 0.000000000 -0.273815633 18.010366862
Ca 3.628600034 2.599281896 23.397944092
F 7.257100000 3.911003204 25.015949749
F 3.628600052 1.305092527 27.576218211
Ca 7.257100000 3.849522961 29.455416613
F 0.000000000 -0.173957353 31.203290356
F 7.257100000 3.927694197 34.162935973
Ca -0.000000000 -0.313241813 35.737517646
F 3.628600017 1.710783977 37.180917565
F -0.000000000 -0.288294664 40.232310385
Ca 3.628600016 1.778838609 41.918197522
F 7.257100000 3.814112974 43.407517405
F 3.628599992 1.645613210 46.624766066
Ca 7.257100000 4.068577618 48.238248248
F -0.000000000 -1.172063452 50.000154599
F 7.257100000 3.511898821 52.370454974
Ca -0.000000000 -0.051312301 54.104754070
Si 3.628599979 3.953842581 60.061799836
Si 0.000000000 1.883899934 61.237408760
Si 0.000000000 -0.495474236 66.831554621
Si 7.257100000 3.871368254 68.031622114
Si 7.257100000 3.896440463 72.608882504
Si 3.628599989 1.887399864 74.284270162
Si 3.628600002 1.859126655 78.767206853
Si 3.628599978 6.010168445 0.491508331
Si 3.628599995 6.017027578 4.945522229
Si 10.885699993 10.204543072 6.444402386
Si 10.885699964 10.177017885 10.926515515
Si 7.257100000 8.130040342 12.517489310
Si 7.257100000 7.934497163 17.024660326
Si 3.628600022 6.067588612 18.876870250
F 7.257100000 12.673212085 21.363363161
F 7.257100000 8.211234440 28.279750186
Ca 10.885700045 10.050053738 29.768166961
F 3.628599965 5.679439038 30.955184899
F 10.885699963 10.025639335 34.095863088
Ca 3.628600011 5.890554148 35.722099974
F 7.257100000 8.067756085 37.228733307
F 3.628599983 5.893124143 40.215393797
Ca 7.257100000 8.022787484 41.743786197
F 10.885699983 10.167377887 43.211681235
F 7.257100000 8.129486703 46.104332877
Ca 10.885700000 10.036832678 47.690301118
F 3.628599977 6.162067894 49.167239441
F 3.628599999 11.209430763 55.329638569
Si 7.257100000 10.278301158 62.596177819
Si 3.628599997 7.674955075 62.556800324
Si 3.628600049 6.147345372 66.774667743
Si 10.885700041 10.187490429 68.600229190
Si 10.885700023 10.221286761 72.995421831
Si 7.257100000 8.039246956 74.335559073
Si 7.257100000 8.071473628 78.808295692
Si 7.257100000 -0.271669575 0.407637189
Si 7.257100000 -0.271434692 4.907106247
Si 14.514200000 3.919530401 6.438916402
Si 14.514200000 3.957233151 10.908428611
Si 10.885699979 1.813480996 12.343724858
Si 10.885699953 2.058142391 16.806727487
Si 7.257100000 -0.273815679 18.010366773
Ca 10.885699966 2.599281896 23.397944092
F 14.514200000 3.911003080 25.015949764
F 10.885699948 1.305092527 27.576218211
Ca 14.514200000 3.849523055 29.455416692
F 7.257100000 -0.173957330 31.203290377
F 14.514200000 3.927694176 34.162935954
Ca 7.257100000 -0.313241806 35.737517614
F 10.885699983 1.710783977 37.180917565
F 7.257100000 -0.288294676 40.232310463
Ca 10.885699984 1.778838609 41.918197522
F 14.514200000 3.814112963 43.407517456
F 10.885700008 1.645613210 46.624766066
Ca 14.514200000 4.068577623 48.238248219
F 7.257100000 -1.172063431 50.000154570
F 14.514200000 3.511898830 52.370455025
Ca 7.257100000 -0.051312326 54.104754095
Si 10.885700021 3.953842581 60.061799836
Si 7.257100000 1.883899977 61.237408813
Si 7.257100000 -0.495474217 66.831554588
Si 14.514200000 3.871368313 68.031621963
Si 14.514200000 3.896440480 72.608882410
Si 10.885700011 1.887399864 74.284270162
Si 10.885699998 1.859126655 78.767206853
Si 10.885700022 6.010168445 0.491508331
Si 10.885700005 6.017027578 4.945522229
Si 18.142800007 10.204543072 6.444402386
Si 18.142800036 10.177017885 10.926515515
Si 14.514200000 8.130040381 12.517489394
Si 14.514200000 7.934497147 17.024660221
Si 10.885699978 6.067588612 18.876870250
F 14.514200000 12.673212148 21.363363194
F 14.514200000 8.211234465 28.279750099
Ca 18.142799955 10.050053738 29.768166961
F 10.885700035 5.679439038 30.955184899
F 18.142800037 10.025639335 34.095863088
Ca 10.885699989 5.890554148 35.722099974
F 14.514200000 8.067756102 37.228733252
F 10.885700017 5.893124143 40.215393797
Ca 14.514200000 8.022787500 41.743786171
F 18.142800017 10.167377887 43.211681235
F 14.514200000 8.129486714 46.104332823
Ca 18.142800000 10.036832678 47.690301118
F 10.885700023 6.162067894 49.167239441
F 10.885700001 11.209430763 55.329638569
Si 14.514200000 10.278301145 62.596177754
Si 10.885700003 7.674955075 62.556800324
Si 10.885699951 6.147345372 66.774667743
Si 18.142799959 10.187490429 68.600229190
Si 18.142799977 10.221286761 72.995421831
Si 14.514200000 8.039246931 74.335559106
Si 14.514200000 8.071473628 78.808295674
.........................................................
Si-F 75% INTERFACE MODEL (I):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 78.981896978
ATOMIC_POSITIONS {bohr}
Si 0.087871711 0.052526942 -0.033315413
Si 0.105037316 0.058444575 4.432269497
Si 7.384136030 4.251571920 6.012863681
Si 7.417275881 4.267486856 10.490814387
Si 3.761565486 2.161193252 11.915477026
Si 3.756571971 2.170275496 16.398643720
Si 0.131270925 0.058968542 17.888346240
F 0.284907784 0.142475577 20.989168812
F 3.683166439 2.126476521 28.092630484
Ca 7.279407551 4.201860904 29.553208163
F 0.089787806 0.050350161 31.145491886
F 7.191716978 4.151419996 33.916464315
Ca 0.072320223 0.041165014 35.741861067
F 3.785360185 2.185504188 37.275859502
F 0.031896509 0.018323477 40.170036559
Ca 3.744332430 2.162294238 41.703450400
F 7.301885151 4.215779199 43.230177046
F 3.728018331 2.153779286 46.299970591
Ca 7.144754958 4.125842365 48.115801239
F 0.132219398 0.076625046 49.351885208
F 3.539499456 2.065822070 56.476342229
Si 3.692914082 2.148935147 59.577192756
Si 0.067657766 0.037443538 61.066395049
Si 0.062035530 0.046202621 65.550540442
Si 7.271263439 4.212329182 66.957996139
Si 7.309356809 4.231938606 71.441766515
Si 3.717190891 2.148470167 73.034558180
Si 3.733142109 2.153786337 77.500128139
Si 3.732094223 6.344818015 0.026196383
Si 3.749951582 6.351156707 4.506524399
Si 10.982712668 10.537270727 5.964279229
Si 10.988055048 10.528880262 10.433076661
Si 7.404842351 8.435469126 12.080445918
Si 7.631083212 8.373970840 16.593506288
Si 3.753070395 6.433411784 17.643130726
F 3.388944394 6.419778556 20.854284646
F 7.482224498 8.279150028 28.213584926
Ca 10.865669663 10.451278941 29.685130485
F 3.390682623 6.553092975 30.932706003
F 10.934416980 10.611570551 34.193046547
Ca 3.696289398 6.370103095 35.619122377
F 7.370235896 8.322979875 37.211373560
F 3.702421249 6.449554147 40.234349929
Ca 7.377196793 8.402666077 41.825081692
F 10.930175445 10.608843888 43.253490733
F 7.680001646 8.219406016 46.515715164
Ca 11.100989679 10.589999158 47.758821883
F 3.589422332 6.492412185 49.234578269
F 7.694087998 8.353429983 56.611135699
Si 7.329080010 8.343474591 59.822719122
Si 3.449910483 6.403799350 60.871197966
Si 3.675791690 6.342105341 65.384624174
Si 10.975046956 10.540406098 67.037148881
Si 10.972577148 10.540827623 71.505378485
Si 7.328918995 8.424722988 72.960711932
Si 7.345904171 8.430949973 77.441258971
Si 7.364221842 0.054051281 0.026114739
Si 7.384731161 0.057280878 4.507055055
Si 14.620599107 4.235630014 5.962031139
Si 14.620155347 4.237020369 10.429676218
Si 11.022084948 2.170800545 12.081279584
Si 11.079545561 2.397340849 16.595697295
Si 7.446953173 0.030051056 17.637163255
F 7.255102419 -0.297823123 20.845897303
F 10.912160516 2.338821756 28.214415896
Ca 14.484767961 4.182582743 29.686885440
F 7.370633112 -0.341520044 30.931490976
F 14.657183650 4.162699318 34.193048133
Ca 7.365007436 0.015562582 35.619363711
F 10.893405977 2.221124002 37.211700392
F 7.436505096 -0.018298244 40.234045034
Ca 10.965438970 2.187797231 41.824967226
F 14.651920265 4.161869778 43.253837661
F 10.957799887 2.542586288 46.516477811
Ca 14.720528613 4.320398581 47.760562649
F 7.416194867 -0.136260584 49.234083218
F 11.081205365 2.509253486 56.619399816
Si 10.891292022 2.178259500 59.828453319
Si 7.258673466 -0.190193009 60.868619731
Si 7.316133721 0.036016725 65.383559375
Si 14.607358519 4.248373973 67.033812260
Si 14.610449442 4.238982810 71.503183999
Si 10.951015880 2.149280137 72.960404640
Si 10.970584178 2.152138970 77.441518505
Si 10.976597649 6.339030975 -0.016390397
Si 10.993365908 6.344822663 4.458341837
Si 18.284081891 10.544321352 6.023950680
Si 18.323773854 10.564686809 10.506896682
Si 14.658102951 8.449959638 11.840491155
Si 14.476811780 8.358949698 16.268084826
Si 11.150936718 6.420906086 18.625798403
Ca 14.741818937 8.499654447 23.179867509
F 17.582387146 10.150515840 25.322915549
F 13.334366484 7.694508007 26.990651438
Ca 18.442478194 10.646987891 29.336813177
F 11.070853333 6.391427538 31.394048269
F 18.286764044 10.557867589 34.213043267
Ca 10.969117419 6.332790140 35.715070104
F 14.574445555 8.414114119 37.157114589
F 11.014232398 6.359375834 40.287303426
Ca 14.619085633 8.440481433 41.730976250
F 18.395849572 10.621407479 43.528236863
F 14.517455770 8.382137004 46.054094006
Ca 18.305815842 10.569852322 47.892152222
F 8.001710360 4.620649222 52.132934861
F 12.246688888 7.074839204 50.457352690
Ca 10.844855167 6.272744185 54.272795828
Si 14.443312845 8.355662016 58.837450763
Si 11.119101923 6.418411696 61.198827426
Si 10.937599785 6.327582009 65.626470777
Si 18.177508619 10.509404095 66.975552855
Si 18.209375804 10.524847444 71.454060123
Si 14.599984849 8.431605126 73.009302480
Si 14.615507511 8.436810147 77.484256192
.........................................................
Si-F 75% INTERFACE MODEL (II):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 78.934209771
ATOMIC_POSITIONS {bohr}
Si 0.128043057 0.831180626 -0.034954528
Si 0.157995282 0.861345484 4.433014758
Si 7.409882571 4.884209564 5.985594112
Si 7.308472601 4.835673451 10.463834059
Si 3.653636510 2.640745253 11.824085317
Si 4.028136275 1.724437198 16.124883833
Si 0.877432836 -0.591975187 18.281579272
Ca 3.366088583 1.991888770 23.238109976
F 6.553134256 3.018761922 25.326148252
F 2.121534621 1.022805600 27.194831952
Ca 7.058041917 3.630486598 29.369871938
F -0.271456347 -0.626616990 31.478420262
F 6.907619319 3.537198605 34.332094482
Ca -0.411810822 -0.684862907 35.805330393
F 3.200831788 1.414881098 37.294788251
F -0.371898738 -0.694637992 40.363885157
Ca 3.237709052 1.418657929 41.892632079
F 7.076166472 3.610833870 43.612879939
F 3.269207927 1.544392938 46.294512826
Ca 7.088642817 3.453608609 48.288856981
F 0.866103277 0.293244812 50.591881417
F 6.527520266 3.422715031 52.343285671
Ca 2.810071862 2.855329702 53.542692111
Si 3.878605438 2.638091482 59.114579786
Si 0.294861568 0.768017620 61.073135562
Si 0.166057119 0.789811759 65.511200401
Si 7.285133732 5.089199209 66.925210128
Si 7.320321119 5.044788341 71.421255544
Si 3.774143148 2.857750158 72.946880928
Si 3.785499634 2.870126868 77.413934522
Si 3.794918778 7.064819581 -0.002865651
Si 3.812234568 7.065020141 4.493924342
Si 10.969344397 11.161332967 5.833200652
Si 10.873237444 11.085146174 10.259315401
Si 7.306172472 8.996262269 12.053791629
Si 7.428381387 7.936878550 16.490345342
Si 4.399546461 5.428856870 18.590471051
F 10.435088840 11.105724385 20.653809316
F 6.779256799 7.918503041 28.243953403
Ca 10.367953921 9.795957588 29.689424039
F 3.279538250 5.278691020 31.092909269
F 10.514357313 9.735506911 34.306464554
Ca 3.237993247 5.568197157 35.691813093
F 6.746476175 7.747968446 37.329105889
F 3.259040745 5.533259487 40.389910073
Ca 6.830967235 7.686777646 41.880074342
F 10.370113093 9.745389737 43.493205472
F 6.660630270 7.940858461 46.915771484
Ca 10.482674809 9.853004195 47.959598580
F 2.596075696 5.631442505 49.915061794
F 3.135432376 10.259670224 55.336111596
Si 7.342450755 8.947101076 60.339303250
Si 3.499685767 6.841042945 60.547012894
Si 3.663876197 7.203219784 65.200541652
Si 11.091602919 11.270172643 66.856312144
Si 11.073545507 11.249552070 71.366196948
Si 7.412387718 9.219127633 72.935033502
Si 7.413284791 9.195920519 77.417330902
Si 7.409859437 0.757479258 -0.020074093
Si 7.399403576 0.710171352 4.457044164
Si 14.675638017 5.034723352 6.063935760
Si 14.705410154 5.136969122 10.594272453
Si 11.084992804 3.006326645 12.083718434
Si 11.285533998 0.886446284 16.363564338
Si 7.395810253 -1.340971734 16.134916226
F 14.106999690 1.004169074 20.855737815
F 10.651333444 1.282915935 28.399699134
Ca 14.013965877 3.488055433 29.803396337
F 6.522212055 -0.448212347 31.057417030
F 14.047961857 3.582867011 34.303788810
Ca 6.808726114 -0.641399009 35.674964037
F 10.469095545 1.310478472 37.348449819
F 6.787316581 -0.640896882 40.393229317
Ca 10.462292067 1.366172947 41.844050811
F 14.004404998 3.468046261 43.320725795
F 10.718514076 1.085389335 46.709799327
Ca 14.088258333 3.538611768 47.722665147
F 6.758844425 -0.923034248 49.393738966
F 5.826260058 -2.425824797 56.962458422
Si 11.446471409 2.461739535 58.580046768
Si 7.799536060 1.973988005 61.124828874
Si 7.446610779 0.906667875 65.411583926
Si 14.702189296 4.986019832 66.970660077
Si 14.685605753 4.979470308 71.436087054
Si 10.985227482 2.902751606 72.830757382
Si 11.005904601 2.862943062 77.313699154
Si 11.022817185 7.021936908 -0.061671636
Si 11.016416851 6.976151868 4.400880699
Si 18.356296623 11.286804134 5.956887267
Si 18.358381477 11.322411547 10.432029507
Si 14.643051641 9.440244578 11.960284398
Si 14.813962727 7.263247098 18.243567364
Si 11.026901131 5.180825504 16.701875976
F 14.037790569 7.352842368 21.281923245
F 14.101432132 7.699707678 28.250326475
Ca 17.688977149 9.782710983 29.659589306
F 10.443135756 5.661863909 31.234384940
F 17.606825314 9.747299907 34.040948846
Ca 10.446770274 5.612220143 35.785404564
F 14.181712261 7.743009369 37.340060301
F 10.442451786 5.615426998 40.249971627
Ca 14.082120005 7.691875348 41.751324141
F 17.740038423 9.759583646 43.378919100
F 14.120101326 7.654250868 46.141953229
Ca 17.390247697 9.565368827 47.972938447
F 10.690008127 5.707128680 49.214525245
F 15.125856527 6.372271204 55.071136074
Si 15.737877143 8.676727592 57.130554042
Si 10.319614591 5.960436448 61.216153729
Si 11.043844812 7.013380149 65.498193256
Si 18.265632031 11.314873481 66.925201227
Si 18.277000236 11.254869753 71.394706145
Si 14.672649626 9.158478986 72.949083405
Si 14.664312773 9.137895124 77.418253548
.........................................................
Si-F 75% INTERFACE MODEL (III):
CELL_PARAMETERS {bohr}
14.514200000 0.000000000 0.000000000
7.257100000 12.569700000 0.000000000
0.000000000 0.000000000 78.982204547
ATOMIC_POSITIONS {bohr}
Si 0.090902825 0.054143064 -0.016548965
Si 0.107659378 0.059939264 4.458249662
Si 7.398358153 4.259445958 6.023881414
Si 7.438010619 4.279791694 10.506830380
Si 3.772295856 2.165023950 11.840374658
Si 3.590975776 2.074002765 16.267926396
Si 0.265144738 0.135959023 18.625729319
Ca 3.856307855 2.214888557 23.179998694
F 6.696782634 3.865682576 25.323017137
F 2.448989308 1.409835530 26.991021068
Ca 7.556958293 4.362216534 29.337081692
F 0.185275714 0.106623349 31.394206094
F 7.401263608 4.273105039 34.213411858
Ca 0.083438382 0.047922714 35.715453040
F 3.689005840 2.129386195 37.157439591
F 0.128625629 0.074533054 40.287546487
Ca 3.733547712 2.155685735 41.731240297
F 7.510298437 4.336590322 43.528483968
F 3.631973296 2.097392992 46.054299040
Ca 7.420321712 4.285105224 47.892368519
F -2.883833916 -1.664039010 52.133105772
F 1.361333152 0.790123241 50.457605438
Ca -0.040742353 -0.012080174 54.273071096
Si 3.557627275 2.070801526 58.837661157
Si 0.233370843 0.133535378 61.199119015
Si 0.051886324 0.042683321 65.626680532
Si 7.291774156 4.224517389 66.975773698
Si 7.323675700 4.239972578 71.454342958
Si 3.714273512 2.146707063 73.009601779
Si 3.729830246 2.151937068 77.484551227
Si 3.735669612 6.338880910 0.025952757
Si 3.756136905 6.342033735 4.506870235
Si 10.992007974 10.520400175 5.961892944
Si 10.991457422 10.521789934 10.429577786
Si 7.393365020 8.455622818 12.081085172
Si 7.450812606 8.682143700 16.595472314
Si 3.818229776 6.314813592 17.636988082
F 3.626459717 5.986826144 20.845742261
F 7.283732201 8.623809143 28.214671446
Ca 10.856345473 10.467440796 29.687215457
F 3.742183423 5.943435010 30.931848842
F 11.028687466 10.447616414 34.193373292
Ca 3.736619531 6.300429904 35.619620874
F 7.264973617 8.506020046 37.211992260
F 3.808084554 6.266650651 40.234346785
Ca 7.337019664 8.472618276 41.825215910
F 11.023519983 10.446782521 43.254035916
F 7.329318151 8.827558934 46.516697599
Ca 11.092057875 10.605306452 47.760787659
F 3.787716845 6.148676353 49.234442597
F 7.452620674 8.794158119 56.619694340
Si 7.262608522 8.463151639 59.828761061
Si 3.630030244 6.094624180 60.868926298
Si 3.687496240 6.320862107 65.383772524
Si 10.978740203 10.533145118 67.034031994
Si 10.981908828 10.523806373 71.503395814
Si 7.322427703 8.434154940 72.960574545
Si 7.341997869 8.436969671 77.441664933
Si 7.360629519 0.059962164 0.026033096
Si 7.378407682 0.066327885 4.506354874
Si 14.611157761 4.252430365 5.964128785
Si 14.616421967 4.243940473 10.432986446
Si 11.033248609 2.150478963 12.080265868
Si 11.259473399 2.088971246 16.593297419
Si 7.381437283 0.148436644 17.642951951
F 7.017269168 0.134949307 20.854128148
F 11.110949617 1.994350141 28.213832975
Ca 14.494283229 4.166547462 29.685472087
F 7.019361265 0.268278462 30.933033548
F 14.563039270 4.326739556 34.193358100
Ca 7.324935462 0.085390885 35.619396529
F 10.998878885 2.038210626 37.211683363
F 7.331117973 0.164755121 40.234652930
Ca 11.005794765 2.117946282 41.825330166
F 14.558844892 4.324083196 43.253679860
F 11.308708919 1.934535671 46.515922840
Ca 14.729635502 4.305194556 47.759046894
F 7.218085309 0.207577483 49.234880271
F 11.322663598 2.068549521 56.611448921
Si 10.957555466 2.058482425 59.823035751
Si 7.078346439 0.118872464 60.871493115
Si 7.304281117 0.057182443 65.384830869
Si 14.603512997 4.255528950 67.037365898
Si 14.601120133 4.255980010 71.505601982
Si 10.957463894 2.139824789 72.960887764
Si 10.974428788 2.146082736 77.441421673
Si 10.973453272 6.337349309 -0.033412183
Si 10.990572563 6.343240636 4.432135796
Si 18.269671786 10.536345545 6.012674692
Si 18.302800461 10.552258497 10.490592932
Si 14.647090823 8.445986968 11.915347215
Si 14.641993053 8.454979875 16.398401809
Si 11.016636428 6.343653682 17.888050876
F 11.170287738 6.427165830 20.988871505
F 14.569000911 8.411439969 28.092928974
Ca 18.165227320 10.486822714 29.553665364
F 10.975588634 6.335302116 31.145815017
F 18.077598129 10.436416298 33.916854789
Ca 10.958068459 6.326082210 35.742101604
F 14.671110626 8.470405700 37.276135213
F 10.917628422 6.303231270 40.170241225
Ca 14.630174994 8.447258791 41.703893113
F 18.187613269 10.500673117 43.230510746
F 14.613771087 8.438681868 46.300187797
Ca 18.030435863 10.410712680 48.116065071
F 11.017984747 6.361528125 49.352134954
F 14.424802116 8.350453025 56.476598466
Si 14.578385585 8.433677135 59.577459025
Si 10.953121607 6.322182870 61.066770616
Si 10.947593879 6.330992626 65.550861377
Si 18.156840711 10.497136136 66.958301068
Si 18.194945358 10.516747575 71.442025122
Si 14.602824736 8.433298135 73.034774601
Si 14.618765715 8.438607894 77.500362589
.........................................................
Si-F 100% INTERFACE MODEL:
CELL_PARAMETERS {bohr}
7.2571 0 0
3.6286 6.2848 0
0 0 79.1819
ATOMIC_POSITIONS {bohr}
Si 9.264e-06 -2.401e-06 -0.033957
Si -4.131e-06 -1.018e-06 4.4376
Si 7.2571 4.1899 5.9467
Si 7.2571 4.1899 10.4165
Si 3.6286 2.0949 11.9258
Si 3.6286 2.0949 16.3998
Si 9.068e-06 1.964e-06 17.8462
F 1.1071e-05 7.093e-06 20.9057
F 7.2571 4.1899 25.0817
Ca -7.074e-06 -6.639e-06 26.6484
F 3.6286 2.0949 28.1932
F 3.745e-06 -3.398e-06 31.1646
Ca 3.6286 2.0949 32.7113
F 7.2571 4.1899 34.2508
F 3.6286 2.0949 37.263
Ca 7.2571 4.1899 38.8018
F -4.32e-07 -5.036e-06 40.3407
F 7.2571 4.1899 43.3529
Ca 7.005e-06 4.13e-07 44.8924
F 3.6286 2.0949 46.439
F 1.7199e-05 5.516e-06 49.4105
Ca 3.6286 2.0949 50.9551
F 7.2571 4.1899 52.5219
F 3.6286 2.0949 56.6987
Si 3.6286 2.0949 59.7582
Si 4.52e-06 -8.59e-07 61.2046
Si -1.1198e-05 -5.577e-06 65.6786
Si 7.2571 4.1899 67.1878
Si 7.2571 4.1899 71.6577
Si 3.6286 2.0949 73.1668
Si 3.6286 2.0949 77.6384