Number of particles = 212
# (required) this must be the first line

A = 1.0 Angstrom (basic length-scale)
# (optional) basic length-scale: default A = 1.0 [Angstrom]

H0(1,1) = 14.06536061895507 A
H0(1,2) = 0 A
H0(1,3) = 0 A
# (required) this is the supercell's 1st edge, in A

H0(2,1) = 8.612549430428281e-16 A
H0(2,2) = 14.06536061895507 A
H0(2,3) = 0 A
# (required) this is the supercell's 2nd edge, in A

H0(3,1) = 8.612549430428281e-16 A
H0(3,2) = 8.612549430428281e-16 A
H0(3,3) = 14.06536061895507 A
# (required) this is the supercell's 3rd edge, in A

eta(1,1) = 0
eta(1,2) = 0
eta(1,3) = 0
eta(2,2) = 0
eta(2,3) = 0
eta(3,3) = 0
# (optional) apply additional Lagrangian strain on H0, default = 0

# ENSUING ARE THE ATOMS, EACH ATOM DESCRIBED BY A ROW
# 1st entry is atomic mass in a.m.u.
# 2nd entry is the chemical symbol (max 2 chars)

# 3rd entry is reduced coordinate s1 (dimensionless)
# 4th entry is reduced coordinate s2 (dimensionless)
# 5th entry is reduced coordinate s3 (dimensionless)
# real coordinates x = s * H,  x, s are 1x3 row vectors

# 6th entry is d(s1)/dt in basic rate-scale R
# 7th entry is d(s2)/dt in basic rate-scale R
# 8th entry is d(s3)/dt in basic rate-scale R
R = 1.0 [ns^-1]
# (optional) basic rate-scale: default R = 1.0 [ns^-1]

91.224 Zr 0.08316120886250503 0.08357182232602643 0.08313462601113795 0 0 0
91.224 Zr 0.08341002949154644 0.2500147620868031 0.2499394965665921 0 0 0
91.224 Zr 0.2499533831341994 0.08330236386409402 0.2499170294426612 0 0 0
91.224 Zr 0.2501711717888748 0.2501919467460422 0.08313232773295157 0 0 0
12.011  C 0.2500558385825243 0.08355097113842211 0.0832565053102502 0 0 0
12.011  C 0.2498699470358207 0.2500687458260248 0.2498442401734604 0 0 0
12.011  C 0.08326343552589653 0.08340630819531959 0.2498765320481118 0 0 0
12.011  C 0.0825185533439167 0.2500763647545597 0.08234152972885957 0 0 0
91.224 Zr 0.08331238150662006 0.08337762952472905 0.4166576409294966 0 0 0
91.224 Zr 0.08341200363513727 0.250045664587072 0.5833682894935386 0 0 0
91.224 Zr 0.2500111600833495 0.08338731594461055 0.5833799030242417 0 0 0
91.224 Zr 0.2500113231167176 0.2500239286041252 0.4167509941498265 0 0 0
12.011  C 0.2500789141324358 0.08343222628021095 0.4166082444004252 0 0 0
12.011  C 0.2500725996934557 0.2500889777257158 0.5834366081262089 0 0 0
12.011  C 0.08326694437289073 0.0834346300128874 0.5834318847172187 0 0 0
12.011  C 0.08334268817762706 0.250029619834694 0.4166926107999808 0 0 0
91.224 Zr 0.08319177681948982 0.08356247692801362 0.7501920962395031 0 0 0
91.224 Zr 0.08540616967347868 0.2499258849932205 0.9166446947457628 0 0 0
91.224 Zr 0.2499734710334501 0.08325416940765162 0.916708895875927 0 0 0
91.224 Zr 0.2501963702889227 0.2501886236001929 0.7501156993290928 0 0 0
12.011  C 0.2500052177432719 0.08350543978031866 0.7501411007462959 0 0 0
12.011  C 0.2510202385062734 0.2508874171394527 0.9167227375732585 0 0 0
12.011  C 0.08251472318064244 0.08424871942661455 0.9166760480845653 0 0 0
12.011  C 0.08250259696394424 0.2501260963742539 0.7509193457167225 0 0 0
91.224 Zr 0.08307397301705581 0.4164494986087486 0.0831609869297123 0 0 0
91.224 Zr 0.08336471614489155 0.5832682171546681 0.2498971817904874 0 0 0
91.224 Zr 0.2498826629729696 0.4167163992525586 0.2499464037042663 0 0 0
91.224 Zr 0.2501936263978684 0.5830369822704438 0.08313256144846153 0 0 0
12.011  C 0.2508719871435007 0.4165179655598388 0.08242381090098698 0 0 0
12.011  C 0.2501125118901697 0.5831607992198231 0.2498709858828179 0 0 0
12.011  C 0.0832901287749138 0.4166107736075244 0.2498206323983566 0 0 0
12.011  C 0.08328507772876895 0.5831311877933845 0.08312379981725143 0 0 0
91.224 Zr 0.08327372898397978 0.4166347468188286 0.4166735947274943 0 0 0
91.224 Zr 0.08338257347112296 0.5832676325337601 0.5833138645862738 0 0 0
91.224 Zr 0.2499340896417196 0.4166638891168475 0.5833385336765464 0 0 0
91.224 Zr 0.2500504105441344 0.5832511212506717 0.4166498167582764 0 0 0
12.011  C 0.2500559409849237 0.416588566709248 0.4166092215588329 0 0 0
12.011  C 0.2500804675074954 0.5832125302208618 0.5834036895908141 0 0 0
12.011  C 0.08324672499903026 0.4166524291076545 0.5835122076882485 0 0 0
12.011  C 0.08328844738179751 0.583268437052569 0.4167015057498685 0 0 0
91.224 Zr 0.08315315319824754 0.4163996158618946 0.7500966157898503 0 0 0
91.224 Zr 0.08339082048645438 0.5833890591702269 0.9167363909074215 0 0 0
91.224 Zr 0.2478986855634513 0.4167521540358677 0.9166758496215058 0 0 0
91.224 Zr 0.2501694946306548 0.5830819413868239 0.7501951258582082 0 0 0
12.011  C 0.2507956625877351 0.4165685490386013 0.7509220704411872 0 0 0
12.011  C 0.2508163524681045 0.5823800442657626 0.9167029130854923 0 0 0
12.011  C 0.08224437851599629 0.4158235240955759 0.9165898335168263 0 0 0
12.011  C 0.08349066133754081 0.5831623603928044 0.7501244287406933 0 0 0
91.224 Zr 0.08331457627732797 0.7499394093213779 0.08326334400051673 0 0 0
91.224 Zr 0.08331991330656495 0.9166907356901846 0.2499390751932845 0 0 0
91.224 Zr 0.2499930208255076 0.749942638828465 0.249938816285581 0 0 0
91.224 Zr 0.2500121730892303 0.9167283724217089 0.08330550501174457 0 0 0
12.011  C 0.2500693563177011 0.7498831538247861 0.08323816621806641 0 0 0
12.011  C 0.250045296057024 0.9167339233175521 0.2499541544862399 0 0 0
12.011  C 0.0833213120543381 0.7499563774268453 0.2499445102924303 0 0 0
12.011  C 0.08325885770799102 0.9167513202295461 0.0832386895757158 0 0 0
91.224 Zr 0.08330629646781673 0.7499734788446296 0.4166967168635238 0 0 0
91.224 Zr 0.08330295075932102 0.9166799636290577 0.5833769251223699 0 0 0
91.224 Zr 0.250016235866457 0.7499365878510168 0.583389641375563 0 0 0
91.224 Zr 0.2500317122146565 0.9167037106698676 0.4166736681677218 0 0 0
12.011  C 0.2500279668836451 0.7499579629340913 0.4166755374296269 0 0 0
12.011  C 0.2500165281708282 0.9166865206531051 0.583367843860822 0 0 0
12.011  C 0.08326039983008593 0.7499060503057486 0.5834297440489911 0 0 0
12.011  C 0.0833093624268976 0.9166876647639615 0.4166733807728484 0 0 0
91.224 Zr 0.08336912148516155 0.750031049908897 0.7500148794143328 0 0 0
91.224 Zr 0.08336572845951364 0.9166262585891913 0.9166714909851835 0 0 0
91.224 Zr 0.2499428086486499 0.7499790589835568 0.9166644152698024 0 0 0
91.224 Zr 0.2499947927435351 0.9167203688212194 0.7500234866545306 0 0 0
12.011  C 0.2500649238533416 0.749920092426074 0.7500791570846804 0 0 0
12.011  C 0.249946640508554 0.9167215514193351 0.9166805721525145 0 0 0
12.011  C 0.08331667733093685 0.7498623687874882 0.91660063337396 0 0 0
12.011  C 0.08323212975914586 0.9167060877684581 0.7500754308910738 0 0 0
91.224 Zr 0.4168648759601303 0.08353287145481547 0.08357743503748008 0 0 0
91.224 Zr 0.4145894683851511 0.249915154542276 0.2500131853902436 0 0 0
91.224 Zr 0.5833628056636165 0.08128267288495418 0.2499486428582579 0 0 0
91.224 Zr 0.5831132218328953 0.2503023876334741 0.08115849653566828 0 0 0
12.011  C 0.583352304410076 0.08440940284743605 0.08408248919508664 0 0 0
12.011  C 0.4175379811796768 0.08427096056180045 0.2499232074863339 0 0 0
12.011  C 0.417489840236551 0.2508198942296586 0.08335134295876834 0 0 0
91.224 Zr 0.4168711282576151 0.08352214047663617 0.4165033197107086 0 0 0
91.224 Zr 0.4166396885475964 0.249967386472689 0.5833559613739022 0 0 0
91.224 Zr 0.583391825954671 0.08331334574289809 0.5834593309083088 0 0 0
91.224 Zr 0.5833269514067249 0.2500585542786117 0.4188659775130741 0 0 0
12.011  C 0.583356292955255 0.08422801584472835 0.4158477028003245 0 0 0
12.011  C 0.5834120119682988 0.2501644760465848 0.5837095310916531 0 0 0
12.011  C 0.4167646946012602 0.08347547601596249 0.5833490687284321 0 0 0
12.011  C 0.4175547676695245 0.2499988289235854 0.4158398645823538 0 0 0
91.224 Zr 0.4166901901993009 0.08337116679462851 0.7499563208069231 0 0 0
91.224 Zr 0.4166091170637665 0.2479621047803539 0.9166835063389727 0 0 0
91.224 Zr 0.5834230236627956 0.08322875826748422 0.916680509639393 0 0 0
91.224 Zr 0.5830948137490769 0.2502048314369453 0.7501525132204307 0 0 0
12.011  C 0.5833503955852268 0.08349758056162168 0.7501649696148843 0 0 0
12.011  C 0.5824228117994121 0.2510318888456945 0.9165064602436932 0 0 0
12.011  C 0.4167604646907351 0.08326894568321222 0.9167602726227663 0 0 0
12.011  C 0.4167240552255631 0.2509398981259349 0.7508658659635682 0 0 0
91.224 Zr 0.4169170488327783 0.4164146765474012 0.085553937661817 0 0 0
91.224 Zr 0.4166003407878113 0.5833745810133493 0.2499809212118287 0 0 0
91.224 Zr 0.5834719936979734 0.4187441349029906 0.2499622961780029 0 0 0
91.224 Zr 0.5831130085674119 0.5831206254232406 0.08308030550413467 0 0 0
12.011  C 0.5826609762440553 0.4158889563325843 0.08317433785958117 0 0 0
12.011  C 0.5832698745591273 0.5833680310829397 0.2498919746319767 0 0 0
12.011  C 0.4175819154682219 0.4157630775724668 0.2501001484359359 0 0 0
12.011  C 0.4168118385797963 0.5823147590544522 0.08243391217245856 0 0 0
91.224 Zr 0.4169070646968634 0.4164707148918029 0.4165192547730285 0 0 0
91.224 Zr 0.416685641315515 0.5833394075601256 0.5832407446201697 0 0 0
91.224 Zr 0.5836585184677384 0.4169273753833546 0.5835821499378289 0 0 0
91.224 Zr 0.5832614533682109 0.5833008314064305 0.4167431982504566 0 0 0
12.011  C 0.5834475116205072 0.4158629133233371 0.4159038487018514 0 0 0
12.011  C 0.5841778348966178 0.5831748062078332 0.5842790395828764 0 0 0
12.011  C 0.416838782062685 0.4166511731131653 0.5832123614428416 0 0 0
12.011  C 0.4168039303615627 0.5832375562947939 0.4166596683513772 0 0 0
91.224 Zr 0.4166893535472911 0.4165486898992481 0.7479335622501324 0 0 0
91.224 Zr 0.4166749322750068 0.5853616352247473 0.9167846863914768 0 0 0
91.224 Zr 0.5856078122444418 0.4170632020098867 0.9164617953257476 0 0 0
91.224 Zr 0.5811046061699631 0.5830854281699462 0.7502426622025458 0 0 0
12.011  C 0.5834609708274352 0.4174531246024663 0.750896954978557 0 0 0
12.011  C 0.5834014933826116 0.5824099734149605 0.9159368970233781 0 0 0
12.011  C 0.4165628855693075 0.5823960484099131 0.7509033805345025 0 0 0
91.224 Zr 0.4167224105030555 0.7499893910409381 0.08337893859166261 0 0 0
91.224 Zr 0.416603583765736 0.9166589903866046 0.2499934818366176 0 0 0
91.224 Zr 0.5833536926786961 0.7499440322292446 0.2499517465712431 0 0 0
91.224 Zr 0.5833619176923847 0.9166756569819647 0.08320757139384469 0 0 0
12.011  C 0.5833533663536216 0.7498527863017276 0.08315593783757155 0 0 0
12.011  C 0.5833525168422987 0.9165407117656614 0.2499656429942921 0 0 0
12.011  C 0.4166712153506256 0.7499172488024671 0.2499288320283874 0 0 0
12.011  C 0.4167568103063772 0.9167582887773397 0.08339359327766709 0 0 0
91.224 Zr 0.4167280528588649 0.7499844026585319 0.4166977768700247 0 0 0
91.224 Zr 0.4167223415458907 0.9166781386517023 0.5833220114484384 0 0 0
91.224 Zr 0.5835393783315248 0.7497618930893726 0.5835959117882108 0 0 0
91.224 Zr 0.5833521796611879 0.9166340519413402 0.4167958440652795 0 0 0
12.011  C 0.5834041527129842 0.7499046338501578 0.4167868648761267 0 0 0
12.011  C 0.5834201961576841 0.9166607937356501 0.5834026657855287 0 0 0
12.011  C 0.4167802953072277 0.7498602329173724 0.5834615968293715 0 0 0
12.011  C 0.4167602493881276 0.9167417352234218 0.4166287078129167 0 0 0
91.224 Zr 0.4166773689988474 0.7500684478470864 0.7499414080675861 0 0 0
91.224 Zr 0.416719293816309 0.9166712064751605 0.9167087696393216 0 0 0
91.224 Zr 0.5835931635380122 0.7498295126441831 0.9164879208763856 0 0 0
91.224 Zr 0.5832912037554409 0.9167252986682189 0.750038556922035 0 0 0
12.011  C 0.5841720746067988 0.7490321449633587 0.7501002113519797 0 0 0
12.011  C 0.5834821618992027 0.9167184684117696 0.916673797504972 0 0 0
12.011  C 0.4167697752474788 0.7500551323566947 0.9166258004034897 0 0 0
12.011  C 0.4167465681440335 0.9166530926251839 0.7500021695890277 0 0 0
91.224 Zr 0.7499358056041345 0.08376911564893669 0.08333610579692459 0 0 0
91.224 Zr 0.7518804474211853 0.2500062185452074 0.2499597038334447 0 0 0
91.224 Zr 0.9166442122729161 0.08322009020744012 0.2499712553955027 0 0 0
91.224 Zr 0.9166276357694544 0.2500455077608748 0.08519724231565087 0 0 0
12.011  C 0.9165463770529083 0.08429631925877432 0.0824903144347939 0 0 0
12.011  C 0.9167374063317392 0.2500313012682932 0.2500624591263272 0 0 0
12.011  C 0.7491608467706009 0.08429972998303176 0.2498865821365449 0 0 0
12.011  C 0.7498703240107609 0.250154530167321 0.08321367339145334 0 0 0
91.224 Zr 0.7498083123128431 0.08355835773174675 0.4164842186058804 0 0 0
91.224 Zr 0.7499777643592651 0.2500160069351455 0.5833242385452821 0 0 0
91.224 Zr 0.916612713683595 0.08328847715506824 0.5833194647064782 0 0 0
91.224 Zr 0.9166473509181045 0.2500433122379404 0.4167627584435161 0 0 0
12.011  C 0.9165569993958429 0.08340014977356196 0.416612842617566 0 0 0
12.011  C 0.9165436902306493 0.2501046096039527 0.583233217012832 0 0 0
12.011  C 0.7499841372949827 0.08350555720211733 0.5833521501210425 0 0 0
12.011  C 0.7490891494954866 0.2500715362611996 0.4158750714251269 0 0 0
91.224 Zr 0.7501463584490661 0.08359950217487495 0.7502187653433872 0 0 0
91.224 Zr 0.7480520875605957 0.2499480211343098 0.9167803000860033 0 0 0
91.224 Zr 0.9166157747716462 0.08123707613336441 0.916697826624269 0 0 0
91.224 Zr 0.9167720613628593 0.2500295081387044 0.747936703651973 0 0 0
12.011  C 0.9166718038496919 0.08424133374442522 0.7508846146240561 0 0 0
12.011  C 0.7507398330254489 0.08435548184412821 0.9167988191058339 0 0 0
12.011  C 0.7508416106501616 0.2499570211262566 0.750979678214888 0 0 0
91.224 Zr 0.7499889090784414 0.4162404092161997 0.08339905389328701 0 0 0
91.224 Zr 0.7500375620810453 0.5832883492178044 0.2499141952992668 0 0 0
91.224 Zr 0.9166286501296076 0.4168015485431313 0.2499721611089875 0 0 0
91.224 Zr 0.916685963877228 0.5832711612212761 0.08337807642286993 0 0 0
12.011  C 0.9164726501277136 0.4157740243240011 0.08240558362572097 0 0 0
12.011  C 0.9166181180243339 0.5831869501911692 0.2498976988813823 0 0 0
12.011  C 0.7491080244298312 0.4157037206415914 0.2498312895965444 0 0 0
12.011  C 0.7499094016695482 0.5830960043050437 0.08338842423991723 0 0 0
91.224 Zr 0.7498244532560635 0.4163877850380391 0.4164747436977002 0 0 0
91.224 Zr 0.7499809731768762 0.5832595454252355 0.5812559821397985 0 0 0
91.224 Zr 0.9164464412834383 0.4169197237012544 0.5834600494549311 0 0 0
91.224 Zr 0.9167038523647685 0.5832835490158108 0.4166390599706287 0 0 0
12.011  C 0.9164988989093825 0.4166768818338484 0.4166711661388251 0 0 0
12.011  C 0.915791882998518 0.58323603419585 0.5842457015765107 0 0 0
12.011  C 0.7499586141168085 0.4174152800779307 0.5842958154572914 0 0 0
12.011  C 0.7499224279995332 0.5832069210484438 0.416465859478676 0 0 0
91.224 Zr 0.7502203025076346 0.414402563800086 0.7501468278001484 0 0 0
91.224 Zr 0.7498979361695114 0.5833882110206495 0.9187762207078201 0 0 0
91.224 Zr 0.9163894395366611 0.4189460994019161 0.9164541827553054 0 0 0
91.224 Zr 0.9187554449129087 0.5833146093901402 0.7499035872494503 0 0 0
12.011  C 0.9158447259295159 0.4166693349048711 0.7507698819418066 0 0 0
12.011  C 0.9157443616165327 0.5834542814060294 0.9157801162567109 0 0 0
12.011  C 0.7508385673499063 0.4166189716643278 0.9159330150175603 0 0 0
91.224 Zr 0.7499557087570996 0.75003950202405 0.0833286368370228 0 0 0
91.224 Zr 0.7500628547235065 0.9167104546000977 0.2499469024252461 0 0 0
91.224 Zr 0.9166508393534427 0.7499662852811985 0.2499781814935166 0 0 0
91.224 Zr 0.9166107450993889 0.9166622663196043 0.08336789085138575 0 0 0
12.011  C 0.9165701395937178 0.7499035438090348 0.08324931659196635 0 0 0
12.011  C 0.9165886996357905 0.9167703118016798 0.2499227345136849 0 0 0
12.011  C 0.7500050756538814 0.7499978511411924 0.2499541876993351 0 0 0
12.011  C 0.7499689804955063 0.9168012202335643 0.08326684430839713 0 0 0
91.224 Zr 0.7499754745302788 0.7500645858062154 0.416646229404047 0 0 0
91.224 Zr 0.7499905870734455 0.9167660153918026 0.5832765061929059 0 0 0
91.224 Zr 0.9164708830037506 0.7498022186224413 0.5835113312853742 0 0 0
91.224 Zr 0.9166172038108291 0.9166711812321672 0.416694979132344 0 0 0
12.011  C 0.9165777856580595 0.7499204053232007 0.4167396109844574 0 0 0
12.011  C 0.9165792112476641 0.9166653835226055 0.583446511207257 0 0 0
12.011  C 0.7499845601241385 0.7491270384302512 0.5842120887907452 0 0 0
12.011  C 0.7499314379445797 0.9167267985287315 0.4166614753620776 0 0 0
91.224 Zr 0.7499865455868727 0.7520979876097245 0.7500148907516452 0 0 0
91.224 Zr 0.7499160307169458 0.9167218657670639 0.9167912731677288 0 0 0
91.224 Zr 0.9164555633950681 0.7498091650431957 0.9164788332336948 0 0 0
91.224 Zr 0.916734208020339 0.916689329940095 0.749926834471803 0 0 0
12.011  C 0.9158018298525999 0.7491242085209545 0.7499800702013439 0 0 0
12.011  C 0.916572099899181 0.9164691498165323 0.91661997432381 0 0 0
12.011  C 0.7499010196414293 0.7490755746875095 0.9158209611394738 0 0 0
12.011  C 0.7500418532560514 0.9169269392449783 0.7500870423546738 0 0 0

# Analysis of this configuration:
# 
# supercell volume = 2782.611747608261 = 2782.611747608261 A^3
# avg. atomic volume = 13.12552711135972 = 13.12552711135972 A^3
# atomic number density = 0.07618741643789162 = 0.07618741643789163 A^-3
# avg. mass density = 6.624782769838904 g/cm^3
# 
# 212 mobile atoms,
# average velocity = ( 0  0  0 ),
# total kinetic energy = 0 = 0 [eV]
# avg. atomic kinetic energy = 0 = 0 [eV]
# = 0 [kJ/mol]
# MD temperature = 0 = 0 [K].
# 
# -------------- Species Summary --------------
# Type  Mass[amu]   Count  Abundance  Wt. Pct.
#  Zr     91.224      108    50.94%    88.75%
#   C     12.011      104    49.06%    11.25%
# ---------------------------------------------