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) = 14.0748559068302 A H0(1,2) = 0 A H0(1,3) = 0 A # (required) this is the supercell's 1st edge, in A H0(2,1) = 8.61836361737993e-16 A H0(2,2) = 14.0748559068302 A H0(2,3) = 0 A # (required) this is the supercell's 2nd edge, in A H0(3,1) = 8.61836361737993e-16 A H0(3,2) = 8.61836361737993e-16 A H0(3,3) = 14.0748559068302 A # (required) this is the supercell's 3rd edge, in A Transform(1,1) = 1 Transform(1,2) = 0 Transform(1,3) = 0 Transform(2,1) = 0 Transform(2,2) = 1 Transform(2,3) = 0 Transform(3,1) = 0 Transform(3,2) = 0 Transform(3,3) = 1 # (optional) apply additional transformation on H0: H = H0 * Transform; # default = Identity matrix. 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: # H = H0 * sqrt(Identity_matrix + 2 * eta); # default = zero matrix. # 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 .0874722480022455 .0814462214137958 .0816457686194263 209.305425186636 64.6005862350417 22.3444795181545 91.224 Zr .0822908781001534 .251560007640286 .251104302986078 29.02089310588 82.2019812418207 -152.607491541118 91.224 Zr .252336832197025 .079329625201893 .251989902625523 200.580052230736 -49.265050390668 202.782501369322 91.224 Zr .249142906277036 .24914785473892 .0847637812375669 139.934196465704 -26.5812703708665 17.4756605460975 12.011 C .25432738095685 .0819212252333803 .0808560737382186 -264.299147848396 -299.657554838984 49.6283171585222 12.011 C .25043238005355 .246541675684779 .2511237010265 483.566895454255 331.935412680569 275.127997688551 12.011 C .0781910063166607 .0824051635295813 .248960236400261 -142.176874145859 -506.976577782561 -37.1091329464623 12.011 C .0838506958186042 .252252885610397 .0849867142520002 -483.559625777089 -329.145126703372 -420.480314709054 91.224 Zr .0816023102058882 .0805536036225029 .416050871578215 6.90859333048691 -77.8502520594781 -139.542454372169 91.224 Zr .0795552292398119 .251280262828365 .587089419778952 -46.6981290029977 -115.83886311663 -66.8217279597629 91.224 Zr .249262389486406 .0787166088356804 .584767766212911 71.6286484490947 -52.7763475108499 18.6481200023932 91.224 Zr .250851565079692 .246333734392066 .416789663086601 -46.2369928448446 14.0682590198148 -79.4132635910901 12.011 C .249792203895945 .0805805686492392 .416235533028304 252.63899869848 164.174442007461 -59.766262728105 12.011 C .249828804661116 .245829875432259 .587173759631881 -506.75207249331 356.828015031133 -362.333481803293 12.011 C .0836912207374614 .0840854884728765 .588916388143183 -79.9922999061538 -64.5168733590178 679.177397043289 12.011 C .0807827813030252 .251400168172608 .422492814908802 -276.549109995694 333.710784187012 17.799180116732 91.224 Zr .0846720337158401 .0812331580614278 .75246286066953 74.841596874875 -23.8464509699632 63.5631612238237 91.224 Zr .0849910570145653 .250541910582294 .919778436744619 -170.210307416265 132.368429790667 170.476781543278 91.224 Zr .249186064743227 .0787203474623682 .914246061290573 167.198599856199 198.19579193581 -89.1257039429888 91.224 Zr .249691793128316 .248352460404715 .751109398615868 -110.378361601623 35.3997049039634 -49.6643500684649 12.011 C .24772233089869 .0738900552865471 .753509805463874 78.3942150264211 77.479322017524 -253.81915444658 12.011 C .251461562020926 .251618949431669 .917570779871791 -368.228296565638 190.832801443753 171.921034642063 12.011 C .0817432699166555 .0861122941908494 .91885389188267 -263.36420565316 64.7072089137063 -5.66790382549543 12.011 C .0787957581603233 .248052639939635 .75258703049958 -195.833363158927 -50.4599576800553 388.013920531022 91.224 Zr .084290305604057 .41690896881513 .081214400304796 38.7997046674616 181.394899803599 -173.946304019925 91.224 Zr .0845259847141337 .584096719536936 .249399845914477 82.6952629294518 -173.466311880169 22.9296800362289 91.224 Zr .251278595461043 .418485182651706 .248686345144577 -60.1255670115145 -60.8248145103032 -62.5417675696243 91.224 Zr .250874815715687 .578789852197274 .0838436284091385 24.6304932488617 -94.2848426521334 73.7247383126738 12.011 C .2537591587939 .417589355436167 .0848399117665456 -415.758300034724 321.690331442727 -68.0979726512504 12.011 C .242270140276004 .584474476267148 .250149584258911 913.842716792949 -646.293754751358 -119.857102556651 12.011 C .0860033655828723 .415336356607527 .251935968109116 -132.205403066072 230.061167193271 -103.846492451646 12.011 C .0833941616077705 .583324984882176 .0804721144569427 138.908933792972 -403.379542371565 -14.9701401925318 91.224 Zr .0821277235695737 .418651940732956 .419539713015081 -151.340556891939 -4.88644893611352 38.0061351982904 91.224 Zr .0829907542258556 .585569906995424 .581140212620677 -222.835516112196 42.1216235811373 12.1826575065792 91.224 Zr .252315157916814 .418344183425035 .585539727758349 36.8328857026315 111.133555923907 -33.671772968769 91.224 Zr .251856774228346 .582684720395088 .415592106454245 52.3830981660965 -67.6183026632747 52.5785345155589 12.011 C .253073886543566 .410992068280229 .418452760047882 79.3177736778985 612.026371703364 -19.1784334730703 12.011 C .249992641750756 .58463513126637 .582597700240657 -116.125692148938 -347.617713325422 -180.152989910459 12.011 C .0851537277412198 .41606940734699 .583250622082972 -205.796889036794 -158.58816776685 4.88528111336928 12.011 C .0792083180119221 .58256427048481 .417492511136463 182.600757800646 22.4734410416468 112.980717466015 91.224 Zr .083056260834286 .415843984050767 .750767261434398 -17.4376181833429 -112.609655733542 -77.065748605927 91.224 Zr .0835305044987477 .580721622384516 .915237217423242 186.009976345688 72.8081132517049 32.0371731442012 91.224 Zr .247054849538577 .416726237560658 .92198556498382 -33.7504450296103 -77.5244592172602 133.956006632206 91.224 Zr .250959886653161 .581198065213526 .75105181944754 -65.7550114812391 -11.5466471311557 176.431209969758 12.011 C .249261003780532 .417012714359166 .751055559763182 -232.526291727494 274.143547503913 437.824039468043 12.011 C .249518100600628 .579867879010217 .915233103657871 29.6675478090927 -224.796766074378 183.665802560444 12.011 C .0851954223723068 .415864564594994 .91513911228449 -62.6929344210208 -275.526451920918 187.654588416439 12.011 C .0854155067742979 .581892207128148 .749931311810352 199.468589860454 -192.987268840053 189.86845968294 91.224 Zr .0810426450621158 .748619551001328 .0810228133811929 24.904632650508 -97.3990319326611 117.38526975625 91.224 Zr .0853619455718854 .914407752150113 .24846462020055 62.9987429430258 -1.21654428610097 123.487285486109 91.224 Zr .250685579706139 .751013110500261 .244978284547735 72.8976113979509 2.6205361075429 -77.2028050190475 91.224 Zr .249042634305023 .915968471683464 .0783924785375566 -238.359731738261 84.6006079812171 -72.2157136678895 12.011 C .253339975314165 .748044619449434 .0815075776781961 -246.136126687004 -10.5505182125105 90.0855998325561 12.011 C .251409331781406 .914509804166124 .245436849099764 37.0453195802412 -2.1093606615438 119.681910555691 12.011 C .0804780348709141 .749843715458611 .249457199365933 -96.3827777478274 6.88797842072413 -348.084977342215 12.011 C .0819527889211137 .914785847727818 .0820686347121186 304.065927314985 -29.0608894963261 -140.116818208653 91.224 Zr .0831559357259132 .750320488724655 .414013132701994 34.512710770742 -21.0936230765886 -21.1508481789388 91.224 Zr .0814504120618162 .916044972132144 .582310392244872 18.7317868061214 119.433874373271 45.456201898087 91.224 Zr .2495632887041 .748584609859717 .578830139067591 -71.1732201941866 70.539149404052 -29.5987598694527 91.224 Zr .246794957747883 .915577712323585 .414572537903789 -24.3601018304921 -76.8814510636568 133.718995751578 12.011 C .248103406154998 .750573883070198 .416598695063939 22.4916349598306 -181.255951281634 -315.860113553659 12.011 C .246930463789027 .916956502103002 .581978846572223 572.70772419815 -140.319756143628 467.247973726544 12.011 C .078845524410937 .748827208956909 .577859145462372 285.522929115035 110.958246757957 -158.719363939934 12.011 C .0814974254379584 .91641615343525 .412014306310472 -11.6592688055081 -61.9834211434374 109.003255707753 91.224 Zr .0812071612002796 .746280947732928 .744531878642639 79.0578115878412 -19.7646826581102 -58.8156720492048 91.224 Zr .0844474541450355 .913491114732172 .91457094310782 -90.1404800680557 74.2675877421951 36.9650297250657 91.224 Zr .252716300240548 .748963897607414 .912495484416286 12.3572900241891 65.5543772271769 40.1589218646192 91.224 Zr .250045772130282 .916106059584181 .749279632434971 73.6092156676471 97.9405013158907 2.26060970364159 12.011 C .250559899319722 .75297178864652 .745687633846961 52.1537595727097 -358.561788710311 18.3920143376814 12.011 C .247957302352249 .916367553919452 .91642030704808 221.392143974742 110.316993018368 -327.276897573445 12.011 C .0807723639135423 .749180668577736 .915570709040663 112.566954604607 -274.598115718304 -352.721670794453 12.011 C .0832778262862656 .916600653155162 .748077678808532 476.701588413509 187.434351362872 185.999125077826 91.224 Zr .418496181295183 .0796758909751651 .0873749787795609 -55.5049851963169 -53.4864892681274 104.618391786145 91.224 Zr .411217113479324 .246837119042303 .252860905669428 -27.4426593236093 10.8681380710983 -84.9122775835582 91.224 Zr .583962621061109 .0817721487509305 .249075978543953 17.582326128283 152.077061858029 -148.318927974601 91.224 Zr .582361705272146 .250982948070575 .0864858494576035 -22.6835457221846 152.248481012255 -113.344450392825 12.011 C .58766969354355 .0851356449669537 .0875913713738357 -161.431310807448 333.688214746419 271.434266000703 12.011 C .418412176008382 .0766976234153916 .248961095462795 127.195158499588 -523.394235465696 .155744273445325 12.011 C .427126379546363 .249212082861722 .0880451082072389 14.2523429141901 -48.0640534225886 -512.142205533598 91.224 Zr .410803890053259 .0810720568547041 .419177360332737 20.4508963431799 3.39761132463515 -11.2430545843079 91.224 Zr .412711288307024 .245642787851015 .588119940840383 -5.57753654795001 12.8424275569511 -22.7002918821025 91.224 Zr .581586535088106 .0836305817129361 .585100850452592 12.1011725717307 -54.3703516235905 -103.953296556549 91.224 Zr .579701670874239 .248248570651938 .418833361860069 100.357619324577 49.6780925650249 -106.877266688571 12.011 C .579362304297752 .08700118845012 .41174288854867 649.447294459479 -180.836296981668 -247.004552855783 12.011 C .579986787182186 .251084722049901 .584709659462239 -260.115502575178 20.4747865284483 -767.834039538891 12.011 C .415535819702796 .0815954943702316 .586112058797617 -21.3770361971991 -329.883648987838 -23.8665997635968 12.011 C .413098195908964 .250443170105653 .419488388329727 258.389799717418 572.887661500482 132.87034258862 91.224 Zr .416534918288165 .0823068279872281 .749304804945022 223.341153104232 -56.6228782947687 141.334958829155 91.224 Zr .417019943912325 .24722516158421 .917843772779172 52.7095398312046 63.2292553919012 -42.30472063043 91.224 Zr .585878476529337 .0842993772966054 .918927565686152 -63.7083324198252 -111.581473237569 210.838708160878 91.224 Zr .581692834816401 .250028730845496 .753503194814764 -64.1522986499807 -166.407334997508 -11.2686875865352 12.011 C .587651128973536 .0848877625303202 .750679723070639 70.5990347902051 30.1923486748335 4.38640675375493 12.011 C .581407372031312 .254170783225923 .921062341877404 43.9266083444847 603.104840753439 -52.705359026351 12.011 C .418605284990403 .0816134024950468 .919349996989726 -18.7530327969476 307.42067384829 -246.314681954665 12.011 C .417957284229343 .24765975124308 .754691415901346 116.863323454723 70.6997448832684 42.9791013391506 91.224 Zr .415859463816052 .415404616656245 .0898456990689259 32.2390151593645 6.03487782633595 -43.6321842393237 91.224 Zr .415387968528515 .58295657390656 .245754822578829 -116.95388189658 -80.5164544521378 -59.6065784476993 91.224 Zr .580767228448654 .416149331426604 .250311812627072 8.79222748945325 -82.2813623304344 37.8182255528809 91.224 Zr .585712305515743 .583213297920882 .0834599590969506 -55.251116024352 -19.8891301171162 -22.2898537354424 12.011 C .585929723459569 .419171538536573 .0849070071796879 -408.949562821355 -303.09700220354 -158.342773058576 12.011 C .584184748523253 .584084552608304 .252759097529503 153.336514550152 -120.994021639878 320.585607161648 12.011 C .412311744094486 .412206928907837 .255120915886688 -19.0766617016272 446.8169612107 -182.227527869406 12.011 C .413453568032325 .581760094661751 .0831582899992791 -80.5867816763396 6.64449721175552 -158.272479692252 91.224 Zr .414095076494785 .415522432633783 .41526003671048 81.1156646123963 70.9582627257687 -139.681045391094 91.224 Zr .414923471196998 .583928412581188 .583635716697735 -92.5266100499541 85.8588904286727 30.5442017785543 91.224 Zr .58283887203701 .416727037222959 .584747463721277 34.1679385497057 -39.3833876248282 -80.6225310884643 91.224 Zr .583486194268003 .585714735356512 .41804708033336 32.4881362412597 161.251107478008 -38.3468736590656 12.011 C .578765413340829 .414647623701093 .416798683455894 211.597375298093 182.035584126362 182.82169842029 12.011 C .58234255074973 .583851420504251 .584093596658877 -168.632424587611 43.748896698334 49.8890936359556 12.011 C .416743085912066 .419691836606915 .579348745024923 -287.906400758373 -421.626757057531 91.7227444564355 12.011 C .412091839199262 .582639692272749 .409573609802813 149.82835295137 -312.077539773048 407.455671401707 91.224 Zr .414320431750813 .416032804232664 .751618775357593 -0.310161532503453 21.3727237480236 46.3119489874505 91.224 Zr .418609986950444 .585014622046929 .918625791819375 20.9319274768994 35.3019375864801 16.6710056729203 91.224 Zr .583070378394251 .418474172014423 .923060452690814 116.958330406483 84.1944632087858 -15.5263093690554 91.224 Zr .582016257766502 .582137892989533 .748039813256686 62.4241872027412 -31.8063111040002 -36.4363207405593 12.011 C .585068402143966 .416823984446041 .753296202481172 -108.923965430373 -2.39576655130948 213.815975254462 12.011 C .584027177286462 .582378332657978 .913865795144239 -26.2524736121091 266.921556238457 109.996067616303 12.011 C .415858759692364 .578778184791907 .758652700448835 -153.214195301973 272.200365742017 -187.60624007656 91.224 Zr .42342015171118 .750092656721954 .0792864380582159 -17.6445940062182 -98.588602388586 73.2578927611743 91.224 Zr .41545904849594 .915854929461856 .245893662245849 -10.54028824267 -56.3403342552423 -72.7338229502672 91.224 Zr .584532942779009 .750967776341017 .251466616986141 -48.1871885592237 -127.08091590987 67.5191418153606 91.224 Zr .58764069852826 .918436630978095 .078651538209085 -126.26747117949 -99.3546946224484 157.812583798267 12.011 C .584660231077557 .747948740705901 .0786983747542828 -27.1444026118987 144.751150993235 -4.81948032185072 12.011 C .586350644757882 .917882948279055 .246248382885724 -766.916245057679 162.499191729854 388.787242948003 12.011 C .417624350195749 .753989173900251 .247916276207059 -171.337239773421 38.0270728249004 -14.7052827535984 12.011 C .420259898309235 .913407863578388 .0884226936846066 -201.732777268896 129.291964702643 -180.457759366709 91.224 Zr .416882428640916 .752859769844327 .414380813113977 19.6069078490365 149.2986987984 -52.3460748108013 91.224 Zr .416882645795485 .917187628873481 .581752000228669 103.737402710132 43.2639036563338 -86.7953092506428 91.224 Zr .581524500220997 .748534466906211 .584325436886007 -28.5806278552937 -86.5434133287194 112.591166562515 91.224 Zr .582916953560786 .917922453209043 .417915570196885 109.145551608959 84.9071137648146 -38.1832171762768 12.011 C .582538024540768 .748748838272776 .416945025697077 142.588739267511 113.573660430151 -7.85147539241903 12.011 C .586648420608327 .918326927988936 .580587963592094 -365.384131328 -403.089686437518 355.136401384921 12.011 C .418899459229971 .746984665819749 .585768305681359 72.5216634490245 390.55887446122 -120.589171817624 12.011 C .417869649820747 .915870767505706 .416322123607951 -24.2068435176848 -4.495079418266 -376.623542454407 91.224 Zr .420160580136281 .751736227852426 .747527195330855 -58.9419435270058 67.9269963699481 -79.7191508859661 91.224 Zr .42085628749698 .911290041987446 .913759824295468 -122.016076598504 -153.72353039843 112.478271852185 91.224 Zr .587268852079242 .75451861130235 .915401612699474 -112.035982041504 51.6838598423298 -16.8045937700244 91.224 Zr .584340521883499 .916700791945651 .746281740407321 -90.0832305071003 .598335212372527 -51.0357212304719 12.011 C .583671414841012 .75283794123032 .75063650571353 322.753419847674 -223.264155374041 -323.640032352506 12.011 C .584282692836762 .915913968405191 .913933226364195 113.580146463384 -52.3066786328432 463.280432872803 12.011 C .416373909771167 .75340746514557 .912240926444463 275.797728917802 -457.930855641638 205.716614350361 12.011 C .418058206524665 .920754834486358 .74338159834388 -290.507943509239 -281.237105143628 856.912553260423 91.224 Zr .755163971387681 .0841487687233715 .0851362805561328 151.290111020504 -26.82437847393 66.5263021619026 91.224 Zr .752443333802847 .249147024386761 .251839202710947 -150.01193303298 -74.4059331470886 31.6654373700665 91.224 Zr .915608563217026 .0857887574764322 .250993222827168 79.466223488305 -25.5320641883579 -17.9061315118902 91.224 Zr .918110806482968 .251628751804729 .088872663430154 -14.2968013036536 71.7242032654236 -45.6653459704902 12.011 C .919182152132626 .0856105820099767 .0836497177154706 -145.563347921546 314.442399278986 -145.635060439508 12.011 C .915655735177192 .24998484935388 .25674531183651 -41.1818281282595 -200.623349371838 -76.7579029490355 12.011 C .755775052191577 .0838251863179245 .251383377892961 -183.349715653194 209.959178995215 -418.750105734937 12.011 C .749539125592444 .248566615081724 .0868544790110233 -148.7221543466 28.6500158510613 275.354475873228 91.224 Zr .750325200549534 .0869324785702613 .41795629371806 -9.62620173821276 -10.3679474811583 59.4204830791199 91.224 Zr .749244628955093 .251293848933077 .588687976300851 -58.3739595555847 -104.98541867667 101.949281386442 91.224 Zr .914853437431541 .08792775832688 .583095076864204 58.5403393340241 15.4667558007134 -170.58239111615 91.224 Zr .917502821856104 .252818507947288 .421376541491501 -62.5803737179783 2.2578633991574 -18.1285809729562 12.011 C .915207835472402 .085511999418434 .417649801634033 301.58806766514 309.932909400884 -688.608262070148 12.011 C .916547364053285 .250027013241887 .584126692071169 69.1947140264164 241.64844334317 -104.535173589808 12.011 C .746780072660477 .0879850068685522 .581373877901159 74.7371027191146 -108.298025027944 365.540797768132 12.011 C .743874993344907 .250566364284676 .418461794022005 -6.00031317180416 287.897694581133 410.50613060632 91.224 Zr .756601563300625 .092436819993146 .748067333137648 91.334922379982 -9.86528771597426 -160.178086305776 91.224 Zr .749775671276504 .250780844196776 .917642745587448 9.69475665952551 -92.7269577641124 -77.5388835756329 91.224 Zr .916859536418095 .085387862037455 .913920482762358 -199.018409785678 21.8672678823275 -122.45927449952 91.224 Zr .91614830691195 .254873111710948 .749629999003799 63.0166318379387 -81.4325178832213 49.9697904432753 12.011 C .919054751411773 .0826919397851471 .747762734532309 66.5508970007925 501.005159897435 -209.120957825396 12.011 C .752827211372823 .0876268731246014 .914681211396811 146.352133637989 -46.3276867914709 -8.72191932867329 12.011 C .755549666118979 .251367594591778 .748458039353641 -177.046636520399 -476.197991958412 625.832464226323 91.224 Zr .749175097084811 .419070871326783 .0905557232839286 -15.8551051544105 8.93636887836668 85.4231576037005 91.224 Zr .748926372114203 .58454075774461 .250893963149282 -41.8015955881393 -38.4911902526214 -138.565750516541 91.224 Zr .917152863313633 .414150721186556 .252203336299269 -31.6019659223068 -159.496315529136 -180.981181254381 91.224 Zr .913679672417506 .584177442041059 .0832155459920589 -6.86841168957894 27.6858235962823 12.4122100418294 12.011 C .916811009012503 .412367621328506 .0833832609242548 -31.1024212688163 454.396285026422 -210.125889693677 12.011 C .917713014148477 .580475887469312 .245747691101138 323.670457865976 298.5486424503 480.197343587464 12.011 C .745013483418218 .414826317277707 .252817021431763 94.8568104398247 421.796702478751 -394.099836767278 12.011 C .750403037834788 .580914302598687 .0841407853919478 72.4649021854125 -174.396889370421 -34.30770421702 91.224 Zr .749068080760462 .418311348340584 .420872012661951 188.333184121574 133.531893447874 103.944200636975 91.224 Zr .746113020079729 .583448841430435 .579245869646024 94.7452938481955 152.203555515736 86.4119717247138 91.224 Zr .91636018994192 .416631986432372 .583185597340553 -85.6373145946225 -30.6383723884051 79.346695149505 91.224 Zr .915791639595925 .585032159072912 .416807982935562 -47.2250330985507 106.80410613389 -123.685118962638 12.011 C .910140511922775 .416521620631458 .418515242804016 262.737755405696 -196.559210615297 -281.910479374831 12.011 C .912727204447378 .586538493876903 .579433316854762 -40.2476591114905 226.552938502226 -282.695454921902 12.011 C .745796929698768 .419328719695482 .581729635492541 -177.834539214124 -66.5832807192978 -47.9537653766747 12.011 C .751509909135276 .589262870703436 .416577761688929 -153.927453881541 -147.385818342452 -144.319062451043 91.224 Zr .748809181896679 .41766241942131 .750880596528882 14.9082648502402 -53.0740460311394 39.6415674063164 91.224 Zr .748994221782622 .582244745778472 .920572707270218 23.6114338428087 28.641230369195 97.1379647215825 91.224 Zr .918573626523236 .418407353938489 .916325842168163 72.1633073042276 20.2846111063551 4.98323572193116 91.224 Zr .9172596803524 .582671430868002 .748065708575995 -42.0456153790986 -103.452593252357 151.722117795471 12.011 C .916381350576567 .419573042480721 .749189629889611 154.772570145462 -220.876077415666 523.761922011518 12.011 C .915135725066138 .579502766846484 .916288275947475 202.776220593121 155.593648763027 13.479986609783 12.011 C .751589165999882 .413873227875228 .920643448153171 -7.89726608573764 157.810276275137 -201.630308671338 91.224 Zr .751303091227046 .748641386939822 .0791860641218642 -120.680610744931 -83.8183966960255 -133.097487600414 91.224 Zr .750140015332735 .921922417270973 .250230196508954 -91.2790614154336 -13.8007082324042 -27.5497074341747 91.224 Zr .917864827278598 .750387866362316 .250764877555363 39.7356087313478 -5.37074049239764 -19.4191117015666 91.224 Zr .917810225474755 .91456916418067 .0815619357621376 -25.6529544770881 -47.1590529409757 -28.9736595918671 12.011 C .918235684655602 .749807576869625 .0799084512927202 587.656573398163 69.4573557913419 281.036520921599 12.011 C .916525991306809 .916722992018661 .248409258785248 -598.041491008309 360.705138305389 138.897027108388 12.011 C .75243006568665 .746924629776669 .251062408961161 -435.456552432659 522.037370853886 -660.942439722319 12.011 C .753818894049211 .918290398058198 .0819799210971978 202.795391467937 104.156283940432 -77.9848100792013 91.224 Zr .749296102378963 .750265561121925 .411676610713087 38.1519302077597 8.11905061481283 -80.4211264360064 91.224 Zr .75055262965089 .920705553989939 .585180791249967 -55.6523467810161 -100.026503506029 175.27157467658 91.224 Zr .916703188716204 .751937796318797 .581509977924174 25.5733045246411 -9.52301282047113 23.0408586799145 91.224 Zr .916153189763197 .918713994318504 .41779099073283 -150.841772015597 -78.3591344896135 104.945986606032 12.011 C .917052588032831 .752588548380801 .417389091988915 -8.59457559052894 -476.003440106812 -218.933580853064 12.011 C .914971772088309 .917526686723611 .58071641172091 35.1302020879642 -91.5132509587586 249.134160418578 12.011 C .747788158431675 .748860131731711 .582649521378427 272.144567330126 -81.8539142695308 -332.528439930791 12.011 C .743736489415633 .917356144830313 .417130123086452 173.785591914536 -129.490186339152 230.196787198964 91.224 Zr .750699744199688 .754138603033108 .742749056779354 52.7456730402927 -3.27149769605989 56.8801230990544 91.224 Zr .747360025103843 .918644651293785 .916810546458925 -310.089543681083 -13.4976705674439 19.3081434150356 91.224 Zr .918597680123076 .747432289950723 .913852419624878 190.181814225618 112.340275961107 -11.9523269178711 91.224 Zr .917625926076338 .915795395009018 .744089729888623 -7.31652636379014 -27.4380754601813 -21.9617411263728 12.011 C .913027387557754 .74811150209947 .747727130646458 -172.32988109834 164.719109820193 317.924352610135 12.011 C .916803045600652 .91802054519943 .915892743688642 368.135359550585 -86.7060152783087 129.343061670552 12.011 C .749908533124696 .752149534049702 .913512311384835 -7.05323056532733 107.031498699154 -507.918243816978 12.011 C .749992927846244 .917631352288758 .746332553090128 -181.90448324477 -141.335717556141 397.244338748159 # Analysis of this configuration: # # supercell volume = 2788.25103574934 = 2788.25103574934 A^3 # avg. atomic volume = 13.1521275271195 = 13.1521275271195 A^3 # atomic number density = 0.0760333260104126 = 0.0760333260104126 A^-3 # avg. mass density = 6.6113840268878 g/cm^3 # # 212 mobile atoms, # average velocity = ( -0 0 0 ), # total kinetic energy = 5.427595954275371 = 5.42759595427537 [eV] # avg. atomic kinetic energy = 0.02560186770884609 = 0.02560186770884609 [eV] # = 2.470206286474701 [kJ/mol] # MD temperature = 0.01714880238317653 = 199.0023772358933 [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% # ---------------------------------------------