Number of particles = 1000 # (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) = 47.11804 A H0(1,2) = 0 A H0(1,3) = 0 A # (required) this is the supercell's 1st edge, in A H0(2,1) = 1.250317155582561e-15 A H0(2,2) = 47.11804 A H0(2,3) = 0 A # (required) this is the supercell's 2nd edge, in A H0(3,1) = 1.250317155582561e-15 A H0(3,2) = 1.250317155582561e-15 A H0(3,3) = 47.11804 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 0.275069262972404 0.2750449082963196 0.275121476726169 63.03460245752512 72.16884875094365 -85.93554301658149 91.224 Zr 0.2750760685966082 0.3253346637293084 0.3250525386346481 -100.6472453972078 -117.7464055728029 -34.38248609881917 91.224 Zr 0.3254241143707851 0.2752394541191926 0.3252879674306876 -75.12315637187466 -45.22953870549978 8.922096206069835 91.224 Zr 0.3250836038840775 0.3250374910154852 0.2746969914630763 46.2106779989873 -126.5104064949747 -21.05857370553062 12.011 C 0.325082807734811 0.2752525701044842 0.2748030748362589 118.8968445459894 -46.35793270600002 120.1266424543148 12.011 C 0.3251445510583039 0.3246191412387198 0.3255173437586375 -261.7374954319616 117.9858891054438 -282.4673710785909 12.011 C 0.2747426460715318 0.2755138264804682 0.3250398677102257 234.701093259897 -225.4684605307401 141.230429206768 12.011 C 0.2746506186522955 0.3250237521282013 0.2753390284976198 536.7738591023571 -269.8307519493729 211.213321519987 91.224 Zr 0.2746898395229085 0.2752983910567309 0.3753076321079735 195.2029388063814 -112.2676246052491 87.48827024943867 91.224 Zr 0.2749698243650779 0.3244775887832372 0.4255097623652634 -62.26652564312607 -66.36697006333321 15.46678963404684 91.224 Zr 0.3252407800546946 0.2745383646827938 0.4249931085339659 5.819883468309568 -16.45635821838433 11.06342099563586 91.224 Zr 0.3245646219952447 0.325295189912172 0.375523741855626 -93.23614884378586 99.58096511375928 26.70492490170145 12.011 C 0.3246711955880909 0.2750604569951563 0.3751825217582918 -646.2831284139336 278.9644574140419 -83.71221815363332 12.011 C 0.325315489851453 0.3254244949282951 0.4248099226010192 -132.8048637260152 -157.0576991979778 -143.1141614175431 12.011 C 0.2751028500512358 0.274816214603101 0.4244702881626703 -150.4854488916903 14.33488699040013 219.4602017115577 12.011 C 0.2746358931023685 0.3249470957577283 0.3754687137469125 327.7523906335327 370.1756434616724 -111.5675520733062 91.224 Zr 0.2749594438772918 0.2752314654958676 0.4748714395036415 -144.7615129968975 102.6699913928596 -37.28842592203746 91.224 Zr 0.2752559894085819 0.3245007466003777 0.5245615428518172 23.15884308987483 -141.2835543957291 82.08950385152622 91.224 Zr 0.325290221324628 0.2753284269035968 0.5254913119817565 -40.42942091710626 -26.91711483377693 147.1209662692978 91.224 Zr 0.325469834325734 0.3249860593514264 0.4752505385813567 59.64683381205585 -43.28927608779443 25.97379976499227 12.011 C 0.3247737446947737 0.2749999935015442 0.4752596881393645 -164.828352068796 159.1322906557312 173.5020841972285 12.011 C 0.3247042259258087 0.3248107931812814 0.525145604829335 116.6756078637366 721.0956585903408 213.4367602905726 12.011 C 0.2751664021605775 0.2748418995441639 0.5254239217591838 -122.8809807282619 -401.3610810195976 211.2557989581718 12.011 C 0.2750777292176216 0.3248090344831162 0.4748863347621503 -48.6650162053047 -431.7809182307269 -330.0546145720523 91.224 Zr 0.2753997745879883 0.2745320890891751 0.5746820607404648 -67.4472156571 65.1531940629327 30.57986781088912 91.224 Zr 0.2752461176428475 0.3250666689213933 0.6249364709125322 -105.6010017089268 -164.5705979898959 -99.84863802311743 91.224 Zr 0.3252001157484673 0.2747793377264209 0.6252068958146898 162.206538715528 -27.3741458871907 -60.8692073922909 91.224 Zr 0.3247029189949907 0.3246008584490391 0.5752341052076957 -47.74400266404263 112.7101397952074 100.8165122603138 12.011 C 0.324811744607642 0.2747101754000653 0.5754964513655695 -143.1606964221307 59.62388788165887 460.187519057554 12.011 C 0.3255166806334042 0.3255215176753652 0.6253509566250944 -74.95425407780243 186.0144939644428 -150.0386550097747 12.011 C 0.2746586503301389 0.2745835098179955 0.6251654468227207 -434.8504801187038 -5.160384640477945 -13.10377943308211 12.011 C 0.2754992385063814 0.3252521837527352 0.5745389727157664 189.4119744041748 -318.6677540619531 -138.9229931500494 91.224 Zr 0.2745023031996462 0.2750068566274876 0.6750683337994066 110.884108752699 -40.30041224820532 -44.54130655636305 91.224 Zr 0.2747465168229356 0.3246738111516084 0.7245581138007867 107.2438011042924 108.7779616147984 16.93395942357356 91.224 Zr 0.3249959622521106 0.2752761168815925 0.7252085406741567 71.5477330020626 -86.80332001718477 33.32811942237385 91.224 Zr 0.3247568353060559 0.3252601600408401 0.6746230626833183 202.4828838111619 -28.75991059366714 -8.680418194317211 12.011 C 0.3246478701838192 0.2755034062250314 0.6745154843327971 -245.1933692692953 -30.94079805706556 -13.28014110358698 12.011 C 0.32542127627213 0.325268487118215 0.7249665577999291 95.83855510104057 626.5671345114876 -12.48422904550737 12.011 C 0.2747191686496495 0.2746148505134124 0.7254217837798925 -406.9909730057487 367.0788001555592 201.6957067623648 12.011 C 0.2754072683640547 0.324655070360012 0.6748256574516504 -426.2808356228979 424.5277852019097 -24.45452879411911 91.224 Zr 0.2748618259366529 0.3750958712885517 0.2753273567661608 -10.52979097804585 45.36724198344272 1.587148869090023 91.224 Zr 0.2747147939972605 0.4250012684515466 0.3246901760090277 -85.00114783114387 91.04307088071367 90.21137691547906 91.224 Zr 0.3248024603630724 0.3749796651128517 0.3254663125352366 -159.9675500326948 46.3999512318254 -80.3255113859227 91.224 Zr 0.3249281799827576 0.4248801464188863 0.2752863165876994 -184.0822217388061 -51.94937744959054 -201.1865255667692 12.011 C 0.3244853059105225 0.3750549528297634 0.2752810822089446 -327.5345919060957 266.6750233529835 -179.2387242694957 12.011 C 0.3252873163004249 0.4245769681981687 0.3247086505083731 -75.8413121144993 -104.668562331317 285.1716677978777 12.011 C 0.2747044809818377 0.3750794124036897 0.3245782111308861 -90.86998425312373 -379.842747288374 -226.7494679860045 12.011 C 0.2751229937607406 0.4250753765670562 0.2747572700814366 21.77975963925062 -134.7954340222945 27.62606680798261 91.224 Zr 0.275490358376797 0.3750654847559568 0.375171400828508 -73.63778869943607 -6.564730565181902 13.85429113294074 91.224 Zr 0.2750897152232912 0.4250288798999456 0.4248424795858846 119.0960515661427 -38.32904332647548 7.333236923872567 91.224 Zr 0.3245640127981991 0.375106596673571 0.4250149912678985 -75.91915763493324 -95.46940295440768 99.67513490858576 91.224 Zr 0.3244910028170182 0.4247543718541034 0.3746164253909661 -26.78632964052131 -120.064474281442 -20.63980923709563 12.011 C 0.3245687941568731 0.374649315147158 0.37544287263825 -460.3480735102926 -265.9907121059649 -95.31259094345003 12.011 C 0.3253559315573672 0.4244747758835885 0.4254049227700549 292.8417939364681 464.6567146931043 260.0473539889352 12.011 C 0.2749472197762841 0.3750419643277511 0.4249123049818612 -345.7652684359616 -12.68876672970298 195.5176173079427 12.011 C 0.2750279968480304 0.4245998462813162 0.3747286019639027 -279.9565565905054 469.6659836887969 -133.7760957182387 91.224 Zr 0.2744735217144387 0.375351558633702 0.4750522545029921 22.99180122690241 -115.9028229636315 21.0278368535944 91.224 Zr 0.2744793360692681 0.4251164302128532 0.5251120831603513 -23.71846892124791 -70.24160496482111 -59.22400026895991 91.224 Zr 0.3245059913089998 0.3747982890810149 0.5251632122573381 -90.8446410982076 -189.2260711447208 73.92797996176672 91.224 Zr 0.3254528583760916 0.4253580693278225 0.4748701024967244 28.88115477310406 -97.57408526592413 -28.94916884967012 12.011 C 0.3248217759590827 0.3748678999029592 0.4749950622992531 549.0520736187034 -208.2834814826921 -32.02359971192815 12.011 C 0.3245743973054369 0.4247040957200752 0.5245424712359787 -156.8479534958932 -80.03351131754933 122.1619287437765 12.011 C 0.2746442131466783 0.3745074811769938 0.5254526713683079 276.081145328645 91.18294206674024 -36.49012448704729 12.011 C 0.2749632573470719 0.4249620591600878 0.4747435851783185 -59.17095083236313 157.7037940580603 -202.1874615924374 91.224 Zr 0.2749116547499786 0.3746530291409113 0.5748779938516494 -14.6166246694188 -30.35699730417437 105.8739507491401 91.224 Zr 0.2747787320773822 0.4252069715636647 0.6254497810423192 43.69997283131693 9.277085636151426 -161.0000438085276 91.224 Zr 0.3247045555615373 0.3754707468661965 0.6250239639784023 -8.402992601607947 53.46156896814863 -23.25325658790098 91.224 Zr 0.3247875090460003 0.4254794796044991 0.5755247787939169 -76.4649625005641 -29.58350939137309 89.17067692626183 12.011 C 0.3249707280636264 0.3747625142486175 0.575503912922081 -382.5287965342591 51.13172874503752 11.4102424365686 12.011 C 0.3249595460720204 0.425405514189577 0.6245837671143117 -50.4276591868104 -422.6412838661557 83.95635956299944 12.011 C 0.2746332685608424 0.3749220864974383 0.6251006987771517 55.31874352238058 151.4021789857973 260.5450415122927 12.011 C 0.2746661647167672 0.4246204092552902 0.5747164931607233 349.4479759036063 264.9165502849857 -485.2043944195581 91.224 Zr 0.2750760341187545 0.3751784529299663 0.6754608598396902 50.40753857663903 -34.36393996707311 -66.19109903752575 91.224 Zr 0.2747783769018085 0.4253962360353512 0.7252114378852046 -90.02108384844234 -63.01810236213183 -58.66194407194 91.224 Zr 0.3249766431733098 0.3749587567782565 0.7245210305138778 -26.84880510165916 116.1030796772934 -4.250114187166166 91.224 Zr 0.3252668198540423 0.4248952776262748 0.6746023611777755 6.164957047938129 30.82592486808372 23.59362439656197 12.011 C 0.3255218026783747 0.3750297846799391 0.6745436432583855 -101.3305466517382 -45.02635328834133 244.9594999323874 12.011 C 0.3251865016531882 0.4244902866452494 0.7254476469753984 385.4275186402641 89.99962369026744 139.2459718888144 12.011 C 0.2748874322732278 0.3753894766008117 0.7253474103411277 -116.0891936860768 -413.8460439251654 490.7917301497823 12.011 C 0.2749529781206756 0.4250137347358574 0.6744806025585104 -52.3767733887853 153.6777638047276 -320.6695932108456 91.224 Zr 0.2747711433256597 0.4748534692025906 0.2747957412910761 76.7543220506427 140.3877023393104 75.47109043993403 91.224 Zr 0.274972471809354 0.524786356734134 0.3254977473656443 36.58962678658747 135.2654090331057 -53.75020491454955 91.224 Zr 0.3253127949045991 0.474718878474926 0.3251206242592691 11.63319435577434 145.1640786871544 -49.39305169560621 91.224 Zr 0.3249069019291924 0.5251598802992188 0.2747670172009499 -159.4224801065296 162.7462624133666 -86.17852900789038 12.011 C 0.3245329237567874 0.4754492085319816 0.2753323565426382 191.1514651554627 -197.3690941500313 95.84651087727453 12.011 C 0.3253960211201721 0.524528177777146 0.3252404244729695 -136.9782961616281 -55.55921525870458 40.89786090103468 12.011 C 0.2750089965237889 0.4746265263920051 0.3252754911377089 182.5660327220137 -99.51516483519008 -318.3411550267309 12.011 C 0.2746312365970052 0.5245697092941186 0.2748047825640461 -108.2613894776206 -135.4420121075447 -235.7604897327716 91.224 Zr 0.2748453472052694 0.475336019536743 0.374768356902693 169.8954593244576 2.454593904193123 -9.792456216613349 91.224 Zr 0.27462971116807 0.5252155593987669 0.4254650577598739 123.2112511258088 58.80320064403282 19.84101427630939 91.224 Zr 0.3245365506768039 0.4748285280767948 0.4246512818673029 85.86630087460804 -60.12220849713601 -13.56331621950367 91.224 Zr 0.3245369152702702 0.5248465754046079 0.3753292665309295 66.13918405962924 131.7453075557465 89.95615877111734 12.011 C 0.3250896743378104 0.4748229960955272 0.37519026728512 351.0428189404321 -75.66983703107493 56.53898670868905 12.011 C 0.3252411862921091 0.5249652764630903 0.424875217120486 93.65404043385021 -50.54600875401002 -196.3652759167068 12.011 C 0.2753905392904434 0.4745613529229266 0.4248435382289589 215.2583656641476 67.50193955036026 208.9194587639049 12.011 C 0.2754322492445898 0.5254952956837492 0.3746673636968871 104.9251286889808 -505.133828653803 -148.3948030948368 91.224 Zr 0.2745262323000989 0.4749401523902461 0.4748565397799772 26.27608075388698 20.20307412978112 63.64290441687793 91.224 Zr 0.2747642940726183 0.5245059104197819 0.5248471259430211 -51.56271655682651 37.66929941869782 87.92311856964065 91.224 Zr 0.3245898823795271 0.4748339127285748 0.525316548313133 -38.34129152863795 93.1256873635171 22.72794838615486 91.224 Zr 0.3248564136275305 0.5252832001125264 0.4746850746345139 -19.97923630444127 59.18477941344232 128.9545047516811 12.011 C 0.3255125112512013 0.4748526641804345 0.4745625263553364 -285.2359448997728 157.7730016461436 -166.1586951741397 12.011 C 0.3244930153152582 0.5246083202839193 0.525530153010808 279.5068925452718 -346.2098515536995 -234.6341130012834 12.011 C 0.2753883842056791 0.4747843214092197 0.5249779423634869 297.9700732066174 -322.3664485513216 183.0072340895601 12.011 C 0.274873480888696 0.5245012170303385 0.4753790725286869 430.8098153003188 68.09240059555886 265.7998724513221 91.224 Zr 0.274596458804814 0.4746454955460814 0.5753812399072634 -137.6507501533478 -22.40650873505003 -80.09485988646722 91.224 Zr 0.2750246562842462 0.5253414622234123 0.6254888269319994 -150.7681060757581 7.850182847533534 -68.26668800532828 91.224 Zr 0.3249036600804073 0.474478887087646 0.6253754649849684 -15.69241102479976 194.1481086871506 198.0217141160648 91.224 Zr 0.3252025616694791 0.5250611723797093 0.5752924853322169 -127.6089699753968 113.9461919784292 -60.61121748162161 12.011 C 0.3250811896112264 0.4751008732753574 0.5746438338297749 -379.9742845408575 -177.1931718164315 4.375229417261761 12.011 C 0.3248999603258332 0.524591926023083 0.6252639276453483 -72.12405523226457 138.2867424238241 -503.4016012088778 12.011 C 0.274713641580427 0.4745629576289003 0.6248743755800877 32.59689072617536 76.10751600189204 -163.5555347898709 12.011 C 0.275354534287559 0.5250216277884804 0.575489029946981 -208.2315751992203 -419.6725388260014 -107.5824357309895 91.224 Zr 0.2747526349603437 0.4751294445559708 0.6746352223788997 53.22556483730101 -112.7367081534836 16.61296564234988 91.224 Zr 0.2753862926689933 0.5255283274921996 0.724984329544816 46.66236205819197 2.214374357339959 -99.16924053044372 91.224 Zr 0.3248346164913246 0.4754229704043313 0.7247462754975286 -27.00875059271839 -109.7132531452607 -76.87228343049205 91.224 Zr 0.3253319820498157 0.5245828026089854 0.6751023659836497 -228.5136870026054 -175.9060471139094 -61.05939044690683 12.011 C 0.3249483197813839 0.4745523071156947 0.6745904303999717 169.5148869348015 -95.75170359378016 -70.09470878985242 12.011 C 0.3254907725931165 0.525118040100941 0.7252315932863247 -136.5540234999961 -179.164000447093 -231.7488402507997 12.011 C 0.2749784364034417 0.4749104301313164 0.724590767907493 -34.57505327590751 278.3369155570304 166.6730534539576 12.011 C 0.274498337733977 0.5248591042345147 0.6746506943719467 -127.6642632811516 188.6605529890749 -121.4989001831417 91.224 Zr 0.2750717734188734 0.5749159565509594 0.2746557387238173 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0.4753702896666541 150.440913249916 -23.31884588622108 17.9441097334281 91.224 Zr 0.6746420870293577 0.5247600748588208 0.5253868678665723 -166.3461470409268 -30.09054422997392 -41.06034538629838 91.224 Zr 0.7253968190146156 0.4749980384369359 0.5250808337236913 -134.6048162048719 31.5764373639135 -104.2999266155473 91.224 Zr 0.7247848627169563 0.5254296840958753 0.4754347399580101 -105.880479278787 -62.63654663876832 162.3448012398614 12.011 C 0.724685410105724 0.4753115958395968 0.4750509771967036 -22.51990344182574 -88.11918320789243 -13.08302833640466 12.011 C 0.7254701533469887 0.5254416731327086 0.5253840433474918 11.71376579079806 -239.5965757443728 -40.55389379233934 12.011 C 0.6751971092376921 0.4748767317672449 0.5252909757446466 -157.4894847564207 20.47299378440858 -289.1857608630783 12.011 C 0.6752810477927873 0.5252112855143364 0.4745979629208436 -95.94697028514719 132.5171319682778 -29.79065340037438 91.224 Zr 0.6749325957054118 0.4754866492013824 0.5754445329757297 -67.38576766841399 -157.7324919922118 -83.12641464785554 91.224 Zr 0.6753474057325177 0.524821127396786 0.62466914556416 -39.98981704223417 -173.4679325781367 61.31965083898541 91.224 Zr 0.7246707717983324 0.4755139645506677 0.6244731801437298 -11.39785164827611 -96.55336456602285 -137.4058317960858 91.224 Zr 0.7252926217737041 0.5247754080000452 0.5748192345402504 -49.84113094680569 -108.8572466471836 48.52401004602582 12.011 C 0.7250989391263556 0.4751767966596411 0.5747758490815917 103.8132373259436 207.01327734584 -36.74926718129863 12.011 C 0.7245875382621042 0.5248531838463751 0.6250813872882255 152.576573167177 188.8919062332607 23.65792275078363 12.011 C 0.6754003885558307 0.4751975222633744 0.6245689152750982 -306.2334515796744 51.32738544545695 93.46884720855788 12.011 C 0.6750344790057848 0.5245624751736492 0.5747459895142319 211.3505458408984 208.998167907247 556.7526427912976 91.224 Zr 0.6751960067053459 0.475162515587565 0.6747424373624044 -198.0509622529925 74.99438537944484 73.31676181057101 91.224 Zr 0.6752551396936887 0.5246840022315566 0.7254466312899582 -19.99309774242672 13.82461333427996 -110.6439875364465 91.224 Zr 0.7251349535090633 0.4752448191350505 0.724817834312998 70.92317108570195 -89.18148211407569 -167.7801306625787 91.224 Zr 0.7248377681516963 0.5246653839021674 0.6751158094419275 13.3109297101644 201.9600857985326 118.4792004075947 12.011 C 0.7252078459877843 0.4751845708710652 0.6751460621926519 -491.4895618758426 -17.27237646707875 13.0584918104183 12.011 C 0.725129306452988 0.5245128230112446 0.7249087750698899 127.210352206074 163.4416674561732 206.2248085671517 12.011 C 0.674792989485405 0.4752251140545583 0.7246631100998118 -142.9152790708194 214.3094804763597 -115.1741398369015 12.011 C 0.6751863702085799 0.5249819499457276 0.6749809024722943 633.7429090624529 167.0120680432827 281.0828779699132 91.224 Zr 0.6751044920712642 0.5753536050350243 0.2747176718546537 -50.31517975141189 -82.43018886533959 222.3053259312173 91.224 Zr 0.674930551752899 0.624472887184389 0.3248354967971346 172.6070871834032 158.7934786936304 148.7436681215726 91.224 Zr 0.7249479206129996 0.5748263566779533 0.3253689484800573 20.30143857540019 59.26554991168028 -7.717563164559186 91.224 Zr 0.724969718383879 0.6250981902954327 0.2754714691403487 -81.87558268766891 -38.4981234765753 -100.3140849276144 12.011 C 0.7250490059245291 0.5752326812141276 0.2745895928733882 310.134390648251 4.498962177770882 -134.0135741364344 12.011 C 0.725011252171494 0.6255004073527957 0.3247665685443872 -343.4180879913649 410.9510138894503 -77.82914083260684 12.011 C 0.6751411856059105 0.5747067462621203 0.3251603411767847 -101.786987115631 -30.18745271714494 -136.935417378569 12.011 C 0.6748182583184604 0.624715056080825 0.2745479796334093 -180.4497229986477 217.0929683721891 -530.5301003385142 91.224 Zr 0.6747125613550777 0.5752128938907263 0.3748056961621285 -32.90171573978109 12.06012416145091 119.0045485128131 91.224 Zr 0.6751588782290481 0.6247326110330096 0.4251374299026813 56.82478669775378 -87.55464202010981 120.2862288404925 91.224 Zr 0.7253501998176132 0.5754127545299245 0.4245511189460166 11.45155238355659 62.28672916372945 -10.79923119551638 91.224 Zr 0.7251770587409702 0.6249970660222269 0.3746434022252851 -113.0646416836713 -97.50004766464131 -49.06473857601046 12.011 C 0.7252587784975578 0.5754280725460243 0.3755130821168345 214.7422670490809 135.2830166446042 -363.8395641072947 12.011 C 0.725396037594119 0.625351265452085 0.4255087700478372 -254.4961968049369 -78.16979559009114 45.11254592791711 12.011 C 0.6752629272052049 0.5753536095956675 0.4254513267305557 -127.4808955526576 -44.69807340476222 -266.559938035738 12.011 C 0.6752630829294599 0.6251368638671425 0.3745070263028565 457.5652231477408 271.8945934716417 83.41178734238063 91.224 Zr 0.6755223564893151 0.5750816949910279 0.475400655363674 82.62874418393669 62.72683653115367 -216.2625825238974 91.224 Zr 0.6750326873053385 0.6252730581585276 0.5247923641030413 -19.81641329925639 106.2047711441357 153.9350939938475 91.224 Zr 0.72494968897305 0.5751988758164398 0.5245751642275179 54.26268556291172 105.6481426196877 47.35574791045109 91.224 Zr 0.7248504820337461 0.6250557067815261 0.4750843232183674 19.85031331462605 45.29946755037247 137.1791315067915 12.011 C 0.7248851206026159 0.5754383029502244 0.475339310724559 216.5095248597636 53.54097426270815 241.7130557558224 12.011 C 0.7250996990744 0.6246608271655291 0.5246426878451813 251.4976136934434 18.97388195918512 631.8005493517079 12.011 C 0.6745461756760165 0.5744738045358068 0.5254488856594046 20.62868366833362 -115.0228547058483 -237.1486621556305 12.011 C 0.6755282708080493 0.6245267820380669 0.4753930570990294 94.65363165686935 1.522962090642388 -576.4722746260335 91.224 Zr 0.6746862462359384 0.5754138292010472 0.5746026024709373 8.927251908382667 86.60946240175434 165.4028812031434 91.224 Zr 0.6745245231126453 0.6246368937657722 0.6255305984029853 -40.0216806216621 65.83450707150807 89.91153078048217 91.224 Zr 0.7253392305404615 0.5750778489421389 0.6252712154872857 1.181722412291661 179.9638777494615 8.37320084861228 91.224 Zr 0.7245436125324084 0.6246865633287199 0.574959059502707 49.79504080169661 -106.3974890267462 -4.974868002250162 12.011 C 0.7246125240995552 0.5750213846119867 0.5745522482440689 -185.5868695622694 -242.0325976290616 -733.1665393728572 12.011 C 0.7251480068127756 0.6252755663619352 0.6245685316882177 72.84990955464311 -216.4112811921482 -330.6355434147802 12.011 C 0.6752469330189991 0.5751660998779433 0.625496038219303 190.0652319250736 -156.9329566353451 174.4250695841373 12.011 C 0.6746563715003466 0.6247240650509637 0.575316023830677 -136.2731282812135 -386.3017279971223 43.43689148010568 91.224 Zr 0.6754776201550536 0.5745251996706365 0.6750228937081182 -56.37070865938317 156.4325579852546 44.83495007703894 91.224 Zr 0.6746435342025353 0.6252600658040607 0.7245485054564231 -88.92423798481715 18.47096210879015 -2.335064935905451 91.224 Zr 0.7252463417308429 0.5746025791884587 0.7253114025307391 -23.87111823203181 47.11938687452886 -70.25505407540406 91.224 Zr 0.7250896576621502 0.6247287248441916 0.6746311423905432 5.693764172802763 -216.0108992583745 55.26999782093625 12.011 C 0.7248606109311128 0.5747815389538589 0.6747157816916979 -76.45189611311632 -122.9483588355064 -407.4785401895545 12.011 C 0.7251957281615776 0.6248759685136406 0.7252649922369452 6.376367903127186 -294.9514015896054 -219.2555391408055 12.011 C 0.6752764271459167 0.5755143868910428 0.725461592539221 78.71063007856817 -56.79997859761952 -72.015267013322 12.011 C 0.6745789151819479 0.624603199472524 0.6749951690980421 62.4816167815866 -19.18609822731408 14.51350993246587 91.224 Zr 0.674911384887773 0.674649352432128 0.2754317013130056 -36.22642480705584 -181.8227945074341 60.29361300184949 91.224 Zr 0.6746684134235953 0.7247625658884683 0.3250599092842616 -30.44094674700606 69.74800820719385 51.72447450930756 91.224 Zr 0.7247957319336634 0.674943833029805 0.3247093315155763 199.746674736722 153.7251016835761 -88.43628091975199 91.224 Zr 0.7251268954035367 0.7247676816467452 0.2753034894165994 -63.50027095484447 53.69392370484654 -23.21646892719961 12.011 C 0.7254044016197848 0.6751497304698796 0.2749278513505627 125.3474258758402 81.42553066218849 235.6692653540869 12.011 C 0.7254777388003142 0.7254457947838783 0.3246260693638909 -208.7070086703991 -119.7675003692366 -156.7211604251476 12.011 C 0.6754361463252873 0.6749814126199901 0.3246984573364388 146.634560651785 -27.83014396847082 54.43252650985607 12.011 C 0.6748922259597628 0.7253340544803966 0.2751956119964627 5.431841132904174 137.3826665357204 494.2950728341865 91.224 Zr 0.6753806279362435 0.6749358247050099 0.3754499107231811 52.20379404750625 -150.9399304746421 35.19087506428696 91.224 Zr 0.67548436888902 0.72509404584576 0.4251669276894443 -75.04493502372148 -62.60237435890019 8.636875960065844 91.224 Zr 0.7254174166843133 0.6748411912835464 0.4251980934643044 -63.76624032910618 -63.74041435280793 23.37892080619032 91.224 Zr 0.7253492944347463 0.7248199339580896 0.3747123780363054 -165.568188787196 -101.3545807345644 -49.34464160420224 12.011 C 0.7246455437519482 0.6749364697483503 0.3754034181260686 0.6665851370512127 112.7982979101225 376.0450800939172 12.011 C 0.7251484898893706 0.7248450438086611 0.4251993164692523 -199.1568358978522 -305.7042123902115 -139.1027914602321 12.011 C 0.6752343595836929 0.6747710362243733 0.4252531584322591 -421.3515008850114 -249.704168189393 134.5376169080625 12.011 C 0.6749338718653245 0.7254582662436574 0.3754571666362904 191.1330876600554 71.24414906663407 25.52364191405189 91.224 Zr 0.6751779635070201 0.6750335306478145 0.4745110601897453 -74.74849739261198 -35.29830131541726 -158.6633937025849 91.224 Zr 0.6748675940348395 0.7252761576477523 0.5250132506315095 78.51948755725468 -35.83363684192256 -202.1676841718166 91.224 Zr 0.7253724102602728 0.6747523982058026 0.5250422069459593 104.4190486467797 16.78473000843998 57.6655087653528 91.224 Zr 0.7247222991005131 0.7254993859295056 0.4754268100403313 106.7525886423111 -135.1199800673424 4.076532964820388 12.011 C 0.7244906678841591 0.6749552123940484 0.47453633240708 9.717129235128706 384.3302739901644 -158.4453595810398 12.011 C 0.7254141006591556 0.724839605953862 0.52453751364261 -1.562996066025824 -175.1051386921053 -1.394811235841508 12.011 C 0.6745607958400739 0.674673426137549 0.5251731229839713 230.8548809250817 149.0475074519555 -344.4485678893453 12.011 C 0.6745434397393066 0.7254768117414547 0.4750275069634498 0.9650132500656102 6.747955836832925 -307.9772106911655 91.224 Zr 0.674843432842766 0.6753265433855018 0.5754446357713321 -4.581536043493938 -11.81563792596957 -79.85505180354633 91.224 Zr 0.6748941027970391 0.7254154653131478 0.6247701107031053 -91.70598020559983 -46.80977343325343 194.2615378772756 91.224 Zr 0.7252879375504596 0.6750283656157138 0.6252864402834448 -69.36760867343231 -59.76770993042764 67.78809763318669 91.224 Zr 0.7249932169917748 0.7255016732817279 0.5747798081671832 104.1176635526858 -74.16810090985763 -70.61390991080806 12.011 C 0.7247835405194706 0.675145961307818 0.5750258160080739 -60.65366169323456 -16.8972010387062 170.1279704258786 12.011 C 0.7250136622991777 0.7253597149616759 0.6251195345164886 -240.0741742906831 -546.0092725599015 20.05475209585617 12.011 C 0.6745848333390863 0.675529473267072 0.6247008871847219 -190.0767327144398 126.4729097921583 -538.2570182756359 12.011 C 0.6746356738242771 0.7248949687678943 0.5746071064473826 -24.16369062480232 326.4207623253136 -158.1426721322511 91.224 Zr 0.6747271363711458 0.6746150585929896 0.6753227613212264 -94.88839809766723 61.41879357267729 -79.79078565785841 91.224 Zr 0.6746197043136145 0.7251134977104492 0.7244867281472936 90.46463327017966 -54.548622657444 50.67638040327608 91.224 Zr 0.7254416404744432 0.6751439802039924 0.7252306203911755 -43.34974892803414 -126.8650869254043 127.9458874886126 91.224 Zr 0.7248565161369915 0.7250142090618352 0.6754798653417684 8.168392352909855 -45.22714618106509 -97.72074200259009 12.011 C 0.7250572442431316 0.6749761276421499 0.6751368249648804 -105.174759937935 444.3496224577721 281.6797955985525 12.011 C 0.7248251285448803 0.7252846163947689 0.7247642325534369 -61.54616846068736 -76.14397644733145 197.1637212823402 12.011 C 0.6753166032443692 0.6754368884777359 0.7246790228891085 -356.6784360175864 246.9016432670926 -115.1450361648626 12.011 C 0.6753611436591691 0.7248879364357551 0.6753004751667354 583.3427160064418 53.21307676480995 236.8007885087991 # Analysis of this configuration: # # supercell volume = 104607.2173399691 = 104607.2173399691 A^3 # avg. atomic volume = 104.6072173399691 = 104.6072173399691 A^3 # atomic number density = 0.009559569840674015 = 0.009559569840674015 A^-3 # avg. mass density = 0.8193780503189245 g/cm^3 # # 1000 mobile atoms, # average velocity = ( -0 0 0 ), # total kinetic energy = 258.2630310989879 = 258.263031098988 [eV] # avg. atomic kinetic energy = 0.258263031098988 = 0.258263031098988 [eV] # = 24.91861024515407 [kJ/mol] # MD temperature = 0.1723477017677597 = 1999.99985984875 [K]. # # -------------- Species Summary -------------- # Type Mass[amu] Count Abundance Wt. Pct. # Zr 91.224 500 50.00% 88.37% # C 12.011 500 50.00% 11.63% # ---------------------------------------------