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#
# File name and path
#
System.CurrrentDirectory ./
System.Name openmx
level.of.stdout 1
level.of.fileout 0
DATA.PATH /home/jinliangl/home2/songby/bin/openmx3.9/openmx3.9/DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
 Si Si7.0-s2p2d1 Si_PBE19
 C C6.0-s2p2d1 C_PBE19
 H H6.0-s2p1 H_PBE19
 Bi Bi8.0-s3p2d2 Bi_PBE19
Definition.of.Atomic.Species>
#
# Structure
#
Atoms.Number 216
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
 1 Si 0.0016884630813296 0.0097837812725537 0.4078307927442408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1129658114585728 0.2243204285575293 0.4033121653601527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2265583533385196 0.1148999526804794 0.4073245986539725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0016045477547368 0.3364523632754932 0.4039922997746132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1028948731717816 0.5561271280538023 0.4062116600951133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2241517749888048 0.4530017545211130 0.4067778304854728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9956681206274000 0.6717436643521083 0.4078689607533539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1152614130045927 0.8995192348979782 0.4055232206222587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2194636840949492 0.7862091313131752 0.4051860544788052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3272803785308318 0.9996881889718862 0.4072956831306263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4477164953326928 0.2329046891083327 0.4034015602389765 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5493162243843916 0.1086741246982252 0.4056485115905950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3381829850048421 0.3421043966708577 0.4044795528222604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4452488528165905 0.5668336734586563 0.4061333637040080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5604141384969077 0.4503838640150665 0.4042697103379683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3389933335691649 0.6745638555654896 0.4046621560244026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4498970456088249 0.8991723132669172 0.4043952967442846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5511269835779211 0.7844786992458405 0.4047319117634747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6611639000328574 0.9999083730568661 0.4042668438594756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7789623435111723 0.2324956024289747 0.4060061334117481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8838986330314306 0.1083791206893071 0.4065281471822821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6566970569888974 0.3318899190562053 0.4040579266166911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7785570922053766 0.5571817707867434 0.4049885193581290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8877804615975086 0.4482771288665464 0.4077074083146527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6690911325866046 0.6684897535878509 0.4074183537042264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7716066578224779 0.8876880944540201 0.4049069865250029 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8854715661501383 0.7818421257205830 0.4047577418136486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.9960545635571014 0.5513676706300739 0.5950284714303836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1101985538843619 0.7701644201021556 0.5937158360968404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2184177427557879 0.6609460190332889 0.5951561600488897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.0029841764785141 0.8796531525678051 0.5921220462531630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1142149053803017 0.1100370486969110 0.5965411173022019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2219248280374896 0.9947910331556215 0.5922214663132397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.0007414673352880 0.2226679212831454 0.5939148936570581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1041540227575777 0.4331540213607942 0.5960477333114287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2277462851814533 0.3310485545517013 0.5934663502370223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3344628886526653 0.5577867717475206 0.5933503161930733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4439988475091692 0.7682032909141515 0.5968907892761575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5534510875278521 0.6594630981247015 0.5924100672023507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3359879951025977 0.8912015581730600 0.5944625105038835 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4447463795906106 0.1006565948241637 0.5956092897182389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5583309438365402 0.9986418507821515 0.5949321269709911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3364510702739638 0.2210029218948390 0.5937479924049064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4379341848199956 0.4357564540519229 0.5968540424390976 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5590920083754359 0.3269281814150037 0.5934807248771429 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6694104663940216 0.5572855539792857 0.5931299066533310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7796732778207011 0.7730597529756100 0.5975497902104526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8923590981008398 0.6612701585763164 0.5955093904070905 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6731295354700052 0.8917642525702678 0.5924376961213382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7790265185887039 0.1001605094058668 0.5954144591605721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8946501670586460 0.9926899511267990 0.5949355154487863 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6609188473820216 0.2146216261077068 0.5921867611388499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7786620990443909 0.4385807159581906 0.5971803978458595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8961650106626315 0.3319646671231439 0.5936738564681775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0012884725155317 0.2265903020719246 0.3926225998732704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1067618413707126 0.1144729065367082 0.3955152533694766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2181010233010002 0.0072601577229165 0.3918660474286064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9948793955985403 0.5611675126892521 0.3944957369963549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1138194065636814 0.4533230795795712 0.3923076099130266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2131091323994611 0.3327947212461659 0.3932919934019992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0031880059529223 0.9001495118427981 0.3925432722891349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1079757022115005 0.7873803670301321 0.3931853387350068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2252014465279287 0.6669409434789082 0.3917142549435806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3275389435776889 0.2300390367216929 0.3945232901365254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4506610238902996 0.1218148390357091 0.3921210917788121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5589500637537371 0.0029411464973363 0.3931470567759692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3298730419783590 0.5552785789571745 0.3933038557107191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4425621209754773 0.4529508372597070 0.3926856544535939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5508169338475180 0.3378590295002560 0.3942176927409344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3275308469151603 0.8933265948969036 0.3944316331501139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4462633143365074 0.7763242962530091 0.3941284764068178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5604234519677234 0.6707171279867050 0.3939765151762699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6665591993409253 0.2270463228619330 0.3925586393299839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7780475458082393 0.1102291934590624 0.3941306530541498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8895059541994944 0.0067044784998243 0.3954134711289838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6605201840779860 0.5551914148472824 0.3931262313180728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7762385177803560 0.4531315450734346 0.3948399988803266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8852757957246156 0.3382763191933209 0.3943016288918328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6719388856590023 0.8969682261268179 0.3939096669729069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7795746844445678 0.7807145088258431 0.3938668235641483 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8917671994210005 0.6758575180407662 0.3925311279663940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.9988270105019393 0.7675544117448112 0.6046735266315916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1111554971840709 0.6622289737886167 0.6069454220569014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2221667427787055 0.5526753132081650 0.6078596299999340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.9987957586882995 0.1096101393458933 0.6076597291140164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1131544457009287 0.9886699389535503 0.6081031748332300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2303656675856669 0.8899955416921969 0.6077906295245102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.0064632552960900 0.4394180308633605 0.6060816803481207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1055419867280769 0.3224376230295717 0.6066451725285956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2235167241248472 0.2124493528633984 0.6046126032818432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3318941454643583 0.7742559752563241 0.6076691333808008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4414124409014233 0.6648854932835262 0.6065487704039039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5574821403805480 0.5575528678126175 0.6081969997809911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3417247837999837 0.1135699016554251 0.6078123867689275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4442324197850424 0.9895535036382389 0.6055310953145413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5583648921672797 0.8833018108906719 0.6048521609022893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3401457987123541 0.4452932899319964 0.6043670698846598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4429443614496903 0.3314920643003719 0.6049876166864819 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5624930202163781 0.2204860427666920 0.6082714959320150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6640971973943116 0.7749125539057202 0.6081577100250696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7850137280663984 0.6679068976520778 0.6063051615344162 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.8856618556452943 0.5532922867326018 0.6079317530925801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6655726281325033 0.1133477918996487 0.6076845168110068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7836789361817497 0.0012083723649140 0.6045415256474617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8945610397288782 0.8917774166187468 0.6080688300851059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6627235976988154 0.4402394748070556 0.6063592331344223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7797887335985275 0.3218502650004795 0.6063395313768236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8955043880859449 0.2188800896838570 0.6075971258212745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1032182999091474 0.2194284524915511 0.4334364022959085 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9935887553677629 0.2293479461037471 0.3714365625644113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1083654802762575 0.1169445240640218 0.3710231341519784 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2256188333712399 0.0115839973704623 0.3726687265942835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1023039415738204 0.5546952795214320 0.4350396067160507 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9923752131244389 0.5571254872045625 0.3700919986175327 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1053525305552443 0.4463525877851762 0.3695496970163834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2242039285567032 0.3449237376066389 0.3712601015158172 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1101907710911602 0.8906616506251267 0.4357109166137232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9993593034822208 0.8922885084060018 0.3720949889587579 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1084393510058344 0.7851724893009726 0.3733188903716768 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2233955085648010 0.6775962462576465 0.3707324316733688 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4457333820495761 0.2297412166518135 0.4326364447569521 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3269146561559668 0.2294598350905704 0.3720917799524237 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4367153781831674 0.1052514060554244 0.3729652067012960 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5597877640059573 0.0037175852421198 0.3702190567507031 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4462083546796179 0.5548256254916132 0.4325727161792603 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3243071738317184 0.5593500864183478 0.3703279031705209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4430996873816175 0.4461629517627769 0.3699295405552365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5609396363572462 0.3403799485656143 0.3715861597319240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4508899927674361 0.8998564097470843 0.4356785362507036 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3262939591242153 0.8931534556718456 0.3697753485965404 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4405120166088978 0.7847225877696324 0.3713770719172904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5582144261777902 0.6766162880660834 0.3720238977777787 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7829942415085703 0.2296782386256615 0.4329002671580431 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6549541633556801 0.2226857633398772 0.3696830391598364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7798431945306632 0.1138084750972968 0.3723971344929001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8944371730297205 0.0124964856227017 0.3714943031772064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7765314739464693 0.5630734141943081 0.4359793018063188 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6695291952761089 0.5643816983432132 0.3733171761314727 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7745977666755114 0.4449548828736998 0.3734959886819778 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8849845697660528 0.3405235878679496 0.3713176155268757 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7797521154434123 0.8995938045788369 0.4328876969728708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6592833467272859 0.8892478017854153 0.3730262879773665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7779281073479305 0.7762633590715008 0.3701220895330345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8946234864116933 0.6713553402924358 0.3720151820153841 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1174698516617519 0.7772094955377916 0.5661256431496996 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.0015610863750479 0.7802944756697519 0.6303861859588269 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1059559223033597 0.6523080949202246 0.6282863623701309 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2221726430655545 0.5563971953899909 0.6303657818827290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1140041968705021 0.1118554344304524 0.5640532106738724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.0003170756554814 0.1073484266754170 0.6270251767733772 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1106838609633146 0.9943979296123818 0.6281039510269804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2318449313900810 0.8909438622323163 0.6286991621572523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1137779596376941 0.4455889616848079 0.5657593736665213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.9965459576388710 0.4375562235563923 0.6278276515906730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1188650549062921 0.3306947821503926 0.6288744885415369 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2318466292400795 0.2198351317401588 0.6304230897137928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4448691900153822 0.7795954397655310 0.5652901188664203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3290012781881309 0.7772301826155847 0.6302534320491247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4421837222589586 0.6630118844355191 0.6271154826339042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5587430814963004 0.5496497376285752 0.6285455211522374 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4433437734742202 0.1005822491209873 0.5643377762621534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3280261444065308 0.1128014066014618 0.6270839385108016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4436722554382456 0.9993497178498983 0.6291560544598134 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5596386280191143 0.8921082099859465 0.6299551948051243 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4459173157002614 0.4366525130069063 0.5644752781797235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3251401235567331 0.4333263812542106 0.6302646715599136 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4463780783912741 0.3307866193907509 0.6302743595614485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5600574776448372 0.2174130423623391 0.6282310206627555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7767412601237572 0.7705796191901935 0.5670127341359172 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6624111308841065 0.7730357172430494 0.6285138823235384 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7759720200184655 0.6575464206331291 0.6287669974107408 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.8911355574688411 0.5571453015652656 0.6295455551543591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7781229497851457 0.1053295555329709 0.5662180286634354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6565334039783525 0.1002627379473478 0.6287487549236639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7787716854225106 0.9977243724521649 0.6292631345687216 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8903431069188736 0.8901887344250310 0.6281620950800471 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7767409040569672 0.4429252518902032 0.5639257787940091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6729391272931524 0.4471620594117692 0.6278771717905486 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7867728892592089 0.3319633957782832 0.6275530619903271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.8890695042711100 0.2214893724054182 0.6302416279424415 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9939815921848248 0.0003492769601592 0.4612235951953038 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2136588492494470 0.1097847172014838 0.4627109679563343 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9974184288689975 0.3348773070271003 0.4596169686342336 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2218054154133432 0.4479833789729728 0.4600486523904792 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9916505502391719 0.6670688837723315 0.4591699060738618 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2151499997616908 0.7778308078563984 0.4602493807250718 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3367583756387140 0.0067331238822793 0.4609071647853206 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5574345982974770 0.1124985753268350 0.4619952784488972 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3293930281630802 0.3386258541386242 0.4608998137705595 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5518110167484476 0.4495273057130428 0.4615747568196826 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3355437471616285 0.6729887941093942 0.4592742378225318 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5526373736773409 0.7884313069415140 0.4594519888334313 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6632895402425544 0.0066191781722815 0.4608597431442657 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8819074329337967 0.1160454670650986 0.4624862062979812 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6660113563054466 0.3405216826167244 0.4624458790989168 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8803548308850871 0.4416199481079701 0.4607189089775984 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6677082290221177 0.6640644825986594 0.4623963606676061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8880897327327330 0.7868508702157959 0.4592832442431271 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.9917558013840970 0.5442875220283820 0.5378809485628081 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2175153609835859 0.6597498466799716 0.5409025628949565 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.0052798977228674 0.8811476144798066 0.5385586139544790 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2194708868557578 0.9993133469527906 0.5411226653458115 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.0054938404484085 0.2223386637739213 0.5373174137521101 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2264959734754731 0.3352990967034504 0.5411615740856476 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3378942133277322 0.5491438756195435 0.5381140720543037 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5626903158727911 0.6678529369196854 0.5402431341995108 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3369404755535851 0.8809850496081808 0.5398181692657766 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5594757598980196 0.9978746532338916 0.5381641149920576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3295688392480865 0.2140108567653748 0.5397954415008498 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5566898459222768 0.3351241556503919 0.5396660419118600 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6679701471442664 0.5538490582828226 0.5374786291302103 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8994326972412446 0.6692329381440694 0.5381409399323186 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6682123317155395 0.8862366749734536 0.5411133425903195 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8931482470568934 0.9938509750649740 0.5392206312205360 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6705063227995347 0.2133363428453704 0.5392290476206510 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8907808135351835 0.3239735642344286 0.5392585520305132 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
 16.1864999999999988 0.0000000000000000 0.0000000000000000
 -8.0932499999999994 14.0179200000000002 0.0000000000000000
 0.0000000000000000 0.0000000000000000 50.0000000000000000
Atoms.UnitVectors>
#
# SCF
#
scf.XcType GGA-PBE
scf.ElectronicTemperature 300.0
scf.energycutoff 300
scf.maxIter 2000
scf.EigenvalueSolver Band
scf.Kgrid 3 3 1
scf.Generation.Kpoint MP
scf.criterion 4.0e-8
scf.partialCoreCorrection On
#
# SOC requires non-collinear spinors in OpenMX.
#
scf.SpinPolarization NC
scf.SpinOrbit.Coupling On
#
# Mixing
#
scf.Mixing.Type RMM-DIISK
scf.Init.Mixing.Weight 0.30
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.40
scf.Mixing.History 30
scf.Mixing.StartPulay 6
scf.Mixing.EveryPulay 1
#
# Fixed-structure SCF for DeepH dataset generation.
#
MD.Type Nomd
HS.fileout On
Band.dispersion Off
## END ##

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