Number of particles = 388 # (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) = 23.457426737892 A H0(1,2) = 0 A H0(1,3) = 0 A # (required) this is the supercell's 1st edge, in A H0(2,1) = 0 A H0(2,2) = 23.457426737892 A H0(2,3) = 0 A # (required) this is the supercell's 2nd edge, in A H0(3,1) = 0 A H0(3,2) = 0 A H0(3,3) = 42.5470657037592 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] 12.011 C .666666666666667 .5 0 0 0 0 12.011 C .656201117501057 .55812906905498 .991408934707904 0 0 0 12.011 C .666579261507586 .505396981875559 .211340206185567 0 0 0 12.011 C .654236871607117 .563156671972384 .202749140893471 0 0 0 12.011 C .666317137706285 .510788303062406 .422680412371134 0 0 0 12.011 C .65211085253359 .568118032262259 .414089347079038 0 0 0 12.011 C .665880570194436 .516168308809108 .634020618556701 0 0 0 12.011 C .649825290180899 .57300794614278 .625429553264605 0 0 0 12.011 C .665270016871071 .521531356232568 .845360824742268 0 0 0 12.011 C .647382581788337 .57782128476954 .836769759450172 0 0 0 12.011 C .664486118122315 .526871820236627 .056701030927835 0 0 0 12.011 C .644785289419692 .582552999614998 .0481099656357388 0 0 0 12.011 C .663529696149706 .532184099412015 .268041237113402 0 0 0 12.011 C .642036137275995 .587198127763688 .259450171821306 0 0 0 12.011 C .662401754107821 .537462621911455 .479381443298969 0 0 0 12.011 C .639138008838212 .591751797117634 .470790378006873 0 0 0 12.011 C .661103475052102 .542701851293762 .690721649484536 0 0 0 12.011 C .636093943842869 .596209231506503 .68213058419244 0 0 0 12.011 C .659636220697998 .547896292330805 .902061855670103 0 0 0 12.011 C .632907135093787 .600565755697154 .893470790378007 0 0 0 12.011 C .658001529992712 .553040496771241 .11340206185567 0 0 0 12.011 C .629580925113275 .604816800297307 .104810996563574 0 0 0 12.011 C .656201117501057 .55812906905498 .324742268041237 0 0 0 12.011 C .626118802636283 .608957906548209 .316151202749141 0 0 0 12.011 C .654236871607117 .563156671972384 .536082474226804 0 0 0 12.011 C .6225243989512 .612984731001251 .527491408934708 0 0 0 12.011 C .65211085253359 .568118032262259 .747422680412371 0 0 0 12.011 C .618801484091138 .61689305007365 .738831615120275 0 0 0 12.011 C .649825290180899 .57300794614278 .958762886597938 0 0 0 12.011 C .614953962879684 .620678764478404 .950171821305842 0 0 0 12.011 C .647382581788337 .57782128476954 .170103092783505 0 0 0 12.011 C .61098587083528 .624337903523874 .161512027491409 0 0 0 12.011 C .644785289419692 .582552999614998 .381443298969072 0 0 0 12.011 C .606901369938523 .627866629278498 .372852233676976 0 0 0 12.011 C .642036137275995 .587198127763688 .592783505154639 0 0 0 12.011 C .602704744266821 .631261240596242 .584192439862543 0 0 0 12.011 C .639138008838212 .591751797117634 .804123711340206 0 0 0 12.011 C .598400395500987 .634518176998602 .79553264604811 0 0 0 12.011 C .636093943842869 .596209231506503 .0154639175257732 0 0 0 12.011 C .593992838308484 .637634022409043 .00687285223367695 0 0 0 12.011 C .632907135093787 .600565755697154 .22680412371134 0 0 0 12.011 C .589486695608164 .640605508736001 .218213058419244 0 0 0 12.011 C .629580925113275 .604816800297307 .438144329896907 0 0 0 12.011 C .584886693721461 .643429519300654 .429553264604811 0 0 0 12.011 C .626118802636283 .608957906548209 .649484536082474 0 0 0 12.011 C .580197657415134 .646103092105891 .640893470790378 0 0 0 12.011 C .6225243989512 .612984731001251 .860824742268041 0 0 0 12.011 C .575424504840756 .648623422943036 .852233676975945 0 0 0 12.011 C .618801484091138 .61689305007365 .0721649484536082 0 0 0 12.011 C .570572242376248 .650987868333074 .063573883161512 0 0 0 12.011 C .614953962879684 .620678764478404 .283505154639175 0 0 0 12.011 C .565645959374881 .653193948299302 .274914089347079 0 0 0 12.011 C .61098587083528 .624337903523874 .494845360824742 0 0 0 12.011 C .560650822827248 .655239348968474 .486254295532646 0 0 0 12.011 C .606901369938523 .627866629278498 .706185567010309 0 0 0 12.011 C .555592071941803 .657121924997739 .697594501718213 0 0 0 12.011 C .602704744266821 .631261240596242 .917525773195876 0 0 0 12.011 C .550475012649658 .65883970182481 .90893470790378 0 0 0 12.011 C .598400395500987 .634518176998602 .128865979381443 0 0 0 12.011 C .545305012039391 .660390877739005 .120274914089347 0 0 0 12.011 C .593992838308484 .637634022409043 .34020618556701 0 0 0 12.011 C .540087492727709 .661773825770993 .331615120274914 0 0 0 12.011 C .589486695608164 .640605508736001 .551546391752577 0 0 0 12.011 C .534827927171879 .662987095399262 .542955326460481 0 0 0 12.011 C .584886693721461 .643429519300654 .762886597938144 0 0 0 12.011 C .529531831929871 .664029414071512 .754295532646048 0 0 0 12.011 C .580197657415134 .646103092105891 .974226804123711 0 0 0 12.011 C .524204761874248 .664899688539393 .965635738831615 0 0 0 12.011 C .575424504840756 .648623422943036 .185567010309278 0 0 0 12.011 C .518852304365881 .665597006005163 .176975945017182 0 0 0 12.011 C .570572242376248 .650987868333074 .396907216494845 0 0 0 12.011 C .513480073393567 .666120635079095 .388316151202749 0 0 0 12.011 C .565645959374881 .653193948299302 .608247422680412 0 0 0 12.011 C .508093703685741 .666470026546598 .599656357388316 0 0 0 12.011 C .560650822827248 .655239348968474 .819587628865979 0 0 0 12.011 C .502698844800417 .666644813944272 .810996563573883 0 0 0 12.011 C .555592071941803 .657121924997739 .0309278350515463 0 0 0 12.011 C .497301155199583 .666644813944272 .0223367697594501 0 0 0 12.011 C .550475012649658 .65883970182481 .242268041237113 0 0 0 12.011 C .491906296314259 .666470026546598 .233676975945017 0 0 0 12.011 C .545305012039391 .660390877739005 .45360824742268 0 0 0 12.011 C .486519926606433 .666120635079095 .445017182130584 0 0 0 12.011 C .540087492727709 .661773825770993 .664948453608247 0 0 0 12.011 C .481147695634119 .665597006005163 .656357388316151 0 0 0 12.011 C .534827927171879 .662987095399262 .876288659793814 0 0 0 12.011 C .475795238125752 .664899688539393 .867697594501718 0 0 0 12.011 C .529531831929871 .664029414071512 .0876288659793814 0 0 0 12.011 C .47046816807013 .664029414071512 .0790378006872852 0 0 0 12.011 C .524204761874248 .664899688539393 .298969072164948 0 0 0 12.011 C .465172072828121 .662987095399262 .290378006872852 0 0 0 12.011 C .518852304365881 .665597006005163 .510309278350515 0 0 0 12.011 C .459912507272291 .661773825770993 .501718213058419 0 0 0 12.011 C .513480073393567 .666120635079095 .721649484536082 0 0 0 12.011 C .45469498796061 .660390877739005 .713058419243986 0 0 0 12.011 C .508093703685741 .666470026546598 .932989690721649 0 0 0 12.011 C .449524987350342 .65883970182481 .924398625429553 0 0 0 12.011 C .502698844800417 .666644813944272 .144329896907216 0 0 0 12.011 C .444407928058197 .657121924997739 .13573883161512 0 0 0 12.011 C .497301155199583 .666644813944272 .355670103092783 0 0 0 12.011 C .439349177172752 .655239348968474 .347079037800687 0 0 0 12.011 C .491906296314259 .666470026546598 .56701030927835 0 0 0 12.011 C .434354040625119 .653193948299302 .558419243986254 0 0 0 12.011 C .486519926606433 .666120635079095 .778350515463917 0 0 0 12.011 C .429427757623752 .650987868333074 .769759450171821 0 0 0 12.011 C .481147695634119 .665597006005163 .989690721649484 0 0 0 12.011 C .424575495159244 .648623422943036 .981099656357388 0 0 0 12.011 C .475795238125752 .664899688539393 .201030927835051 0 0 0 12.011 C .419802342584866 .646103092105891 .192439862542955 0 0 0 12.011 C .47046816807013 .664029414071512 .412371134020618 0 0 0 12.011 C .415113306278539 .643429519300654 .403780068728522 0 0 0 12.011 C .465172072828121 .662987095399262 .623711340206185 0 0 0 12.011 C .410513304391836 .640605508736001 .615120274914089 0 0 0 12.011 C .459912507272291 .661773825770993 .835051546391752 0 0 0 12.011 C .406007161691516 .637634022409043 .826460481099656 0 0 0 12.011 C .45469498796061 .660390877739005 .0463917525773195 0 0 0 12.011 C .401599604499013 .634518176998602 .0378006872852233 0 0 0 12.011 C .449524987350342 .65883970182481 .257731958762887 0 0 0 12.011 C .397295255733179 .631261240596242 .24914089347079 0 0 0 12.011 C .444407928058197 .657121924997739 .469072164948453 0 0 0 12.011 C .393098630061477 .627866629278498 .460481099656357 0 0 0 12.011 C .439349177172752 .655239348968474 .680412371134021 0 0 0 12.011 C .38901412916472 .624337903523874 .671821305841924 0 0 0 12.011 C .434354040625119 .653193948299302 .891752577319588 0 0 0 12.011 C .385046037120316 .620678764478404 .883161512027491 0 0 0 12.011 C .429427757623752 .650987868333074 .103092783505155 0 0 0 12.011 C .381198515908862 .61689305007365 .0945017182130583 0 0 0 12.011 C .424575495159244 .648623422943036 .314432989690722 0 0 0 12.011 C .3774756010488 .612984731001251 .305841924398625 0 0 0 12.011 C .419802342584866 .646103092105891 .525773195876289 0 0 0 12.011 C .373881197363717 .608957906548209 .517182130584192 0 0 0 12.011 C .415113306278539 .643429519300654 .737113402061856 0 0 0 12.011 C .370419074886725 .604816800297307 .728522336769759 0 0 0 12.011 C .410513304391836 .640605508736001 .948453608247423 0 0 0 12.011 C .367092864906213 .600565755697154 .939862542955326 0 0 0 12.011 C .406007161691516 .637634022409043 .15979381443299 0 0 0 12.011 C .363906056157132 .596209231506503 .151202749140893 0 0 0 12.011 C .401599604499013 .634518176998602 .371134020618557 0 0 0 12.011 C .360861991161788 .591751797117634 .36254295532646 0 0 0 12.011 C .397295255733179 .631261240596242 .582474226804124 0 0 0 12.011 C .357963862724005 .587198127763688 .573883161512027 0 0 0 12.011 C .393098630061477 .627866629278498 .793814432989691 0 0 0 12.011 C .355214710580308 .582552999614998 .785223367697594 0 0 0 12.011 C .38901412916472 .624337903523874 .00515463917525763 0 0 0 12.011 C .352617418211663 .57782128476954 .996563573883161 0 0 0 12.011 C .385046037120316 .620678764478404 .216494845360825 0 0 0 12.011 C .350174709819101 .57300794614278 .207903780068728 0 0 0 12.011 C .381198515908862 .61689305007365 .427835051546392 0 0 0 12.011 C .34788914746641 .568118032262259 .419243986254295 0 0 0 12.011 C .3774756010488 .612984731001251 .639175257731959 0 0 0 12.011 C .345763128392883 .563156671972385 .630584192439862 0 0 0 12.011 C .373881197363717 .608957906548209 .850515463917526 0 0 0 12.011 C .343798882498943 .55812906905498 .841924398625429 0 0 0 12.011 C .370419074886725 .604816800297307 .0618556701030927 0 0 0 12.011 C .341998470007288 .553040496771241 .0532646048109965 0 0 0 12.011 C .367092864906213 .600565755697154 .27319587628866 0 0 0 12.011 C .340363779302002 .547896292330805 .264604810996563 0 0 0 12.011 C .363906056157132 .596209231506503 .484536082474227 0 0 0 12.011 C .338896524947898 .542701851293762 .47594501718213 0 0 0 12.011 C .360861991161788 .591751797117634 .695876288659794 0 0 0 12.011 C .337598245892179 .537462621911455 .687285223367697 0 0 0 12.011 C .357963862724005 .587198127763688 .907216494845361 0 0 0 12.011 C .336470303850293 .532184099412015 .898625429553265 0 0 0 12.011 C .355214710580308 .582552999614998 .118556701030928 0 0 0 12.011 C .335513881877685 .526871820236627 .109965635738832 0 0 0 12.011 C .352617418211663 .57782128476954 .329896907216495 0 0 0 12.011 C .334729983128929 .521531356232568 .321305841924398 0 0 0 12.011 C .350174709819101 .57300794614278 .541237113402062 0 0 0 12.011 C .334119429805564 .516168308809108 .532646048109966 0 0 0 12.011 C .34788914746641 .568118032262259 .752577319587629 0 0 0 12.011 C .333682862293715 .510788303062406 .743986254295533 0 0 0 12.011 C .345763128392883 .563156671972385 .963917525773196 0 0 0 12.011 C .333420738492414 .505396981875559 .9553264604811 0 0 0 12.011 C .343798882498943 .55812906905498 .175257731958763 0 0 0 12.011 C .333333333333333 .5 .166666666666667 0 0 0 12.011 C .341998470007288 .553040496771241 .38659793814433 0 0 0 12.011 C .333420738492414 .494603018124441 .378006872852234 0 0 0 12.011 C .340363779302002 .547896292330805 .597938144329897 0 0 0 12.011 C .333682862293715 .489211696937594 .589347079037801 0 0 0 12.011 C .338896524947898 .542701851293762 .809278350515464 0 0 0 12.011 C .334119429805564 .483831691190892 .800687285223368 0 0 0 12.011 C .337598245892179 .537462621911455 .0206185567010308 0 0 0 12.011 C .334729983128929 .478468643767432 .0120274914089346 0 0 0 12.011 C .336470303850293 .532184099412015 .231958762886598 0 0 0 12.011 C .335513881877685 .473128179763373 .223367697594502 0 0 0 12.011 C .335513881877685 .526871820236627 .443298969072165 0 0 0 12.011 C .336470303850293 .467815900587985 .434707903780069 0 0 0 12.011 C .334729983128929 .521531356232568 .654639175257732 0 0 0 12.011 C .337598245892179 .462537378088545 .646048109965636 0 0 0 12.011 C .334119429805564 .516168308809108 .865979381443299 0 0 0 12.011 C .338896524947898 .457298148706238 .857388316151203 0 0 0 12.011 C .333682862293715 .510788303062406 .0773195876288658 0 0 0 12.011 C .340363779302002 .452103707669195 .0687285223367696 0 0 0 12.011 C .333420738492414 .505396981875559 .288659793814433 0 0 0 12.011 C .341998470007288 .446959503228759 .280068728522337 0 0 0 12.011 C .333333333333333 .5 .5 0 0 0 12.011 C .343798882498943 .44187093094502 .491408934707904 0 0 0 12.011 C .333420738492414 .494603018124441 .711340206185567 0 0 0 12.011 C .345763128392883 .436843328027616 .702749140893471 0 0 0 12.011 C .333682862293715 .489211696937594 .922680412371134 0 0 0 12.011 C .34788914746641 .431881967737741 .914089347079038 0 0 0 12.011 C .334119429805564 .483831691190892 .134020618556701 0 0 0 12.011 C .350174709819101 .42699205385722 .125429553264605 0 0 0 12.011 C .334729983128929 .478468643767432 .345360824742268 0 0 0 12.011 C .352617418211663 .42217871523046 .336769759450172 0 0 0 12.011 C .335513881877685 .473128179763373 .556701030927835 0 0 0 12.011 C .355214710580308 .417447000385002 .548109965635739 0 0 0 12.011 C .336470303850293 .467815900587985 .768041237113402 0 0 0 12.011 C .357963862724005 .412801872236312 .759450171821306 0 0 0 12.011 C .337598245892179 .462537378088545 .979381443298969 0 0 0 12.011 C .360861991161788 .408248202882366 .970790378006873 0 0 0 12.011 C .338896524947898 .457298148706238 .190721649484536 0 0 0 12.011 C .363906056157132 .403790768493497 .18213058419244 0 0 0 12.011 C .340363779302002 .452103707669195 .402061855670103 0 0 0 12.011 C .367092864906213 .399434244302846 .393470790378007 0 0 0 12.011 C .341998470007288 .446959503228759 .61340206185567 0 0 0 12.011 C .370419074886725 .395183199702693 .604810996563574 0 0 0 12.011 C .343798882498943 .44187093094502 .824742268041237 0 0 0 12.011 C .373881197363717 .391042093451791 .816151202749141 0 0 0 12.011 C .345763128392883 .436843328027616 .036082474226804 0 0 0 12.011 C .3774756010488 .387015268998749 .0274914089347078 0 0 0 12.011 C .34788914746641 .431881967737741 .247422680412371 0 0 0 12.011 C .381198515908862 .38310694992635 .238831615120275 0 0 0 12.011 C .350174709819101 .42699205385722 .458762886597938 0 0 0 12.011 C .385046037120316 .379321235521596 .450171821305842 0 0 0 12.011 C .352617418211663 .42217871523046 .670103092783505 0 0 0 12.011 C .38901412916472 .375662096476126 .661512027491409 0 0 0 12.011 C .355214710580308 .417447000385002 .881443298969072 0 0 0 12.011 C .393098630061477 .372133370721502 .872852233676976 0 0 0 12.011 C .357963862724005 .412801872236312 .092783505154639 0 0 0 12.011 C .397295255733179 .368738759403758 .0841924398625428 0 0 0 12.011 C .360861991161788 .408248202882366 .304123711340206 0 0 0 12.011 C .401599604499013 .365481823001398 .29553264604811 0 0 0 12.011 C .363906056157132 .403790768493497 .515463917525773 0 0 0 12.011 C .406007161691516 .362365977590957 .506872852233677 0 0 0 12.011 C .367092864906213 .399434244302846 .72680412371134 0 0 0 12.011 C .410513304391836 .359394491263999 .718213058419244 0 0 0 12.011 C .370419074886725 .395183199702693 .938144329896907 0 0 0 12.011 C .41511330627854 .356570480699346 .929553264604811 0 0 0 12.011 C .373881197363717 .391042093451791 .149484536082474 0 0 0 12.011 C .419802342584866 .353896907894109 .140893470790378 0 0 0 12.011 C .3774756010488 .387015268998749 .360824742268041 0 0 0 12.011 C .424575495159244 .351376577056964 .352233676975945 0 0 0 12.011 C .381198515908862 .38310694992635 .572164948453608 0 0 0 12.011 C .429427757623752 .349012131666926 .563573883161512 0 0 0 12.011 C .385046037120316 .379321235521596 .783505154639175 0 0 0 12.011 C .434354040625119 .346806051700698 .774914089347079 0 0 0 12.011 C .38901412916472 .375662096476126 .994845360824742 0 0 0 12.011 C .439349177172752 .344760651031526 .986254295532646 0 0 0 12.011 C .393098630061477 .372133370721502 .206185567010309 0 0 0 12.011 C .444407928058197 .342878075002261 .197594501718213 0 0 0 12.011 C .397295255733179 .368738759403758 .417525773195876 0 0 0 12.011 C .449524987350342 .34116029817519 .40893470790378 0 0 0 12.011 C .401599604499013 .365481823001398 .628865979381443 0 0 0 12.011 C .45469498796061 .339609122260995 .620274914089347 0 0 0 12.011 C .406007161691516 .362365977590957 .84020618556701 0 0 0 12.011 C .459912507272291 .338226174229007 .831615120274914 0 0 0 12.011 C .410513304391836 .359394491263999 .0515463917525771 0 0 0 12.011 C .465172072828121 .337012904600738 .0429553264604809 0 0 0 12.011 C .41511330627854 .356570480699346 .262886597938144 0 0 0 12.011 C .47046816807013 .335970585928488 .254295532646048 0 0 0 12.011 C .419802342584866 .353896907894109 .474226804123711 0 0 0 12.011 C .475795238125752 .335100311460607 .465635738831615 0 0 0 12.011 C .424575495159244 .351376577056964 .685567010309278 0 0 0 12.011 C .481147695634119 .334402993994837 .676975945017182 0 0 0 12.011 C .429427757623752 .349012131666926 .896907216494845 0 0 0 12.011 C .486519926606433 .333879364920905 .888316151202749 0 0 0 12.011 C .434354040625119 .346806051700698 .108247422680412 0 0 0 12.011 C .491906296314259 .333529973453402 .099656357388316 0 0 0 12.011 C .439349177172752 .344760651031526 .319587628865979 0 0 0 12.011 C .497301155199583 .333355186055728 .310996563573883 0 0 0 12.011 C .444407928058197 .342878075002261 .530927835051546 0 0 0 12.011 C .502698844800417 .333355186055728 .52233676975945 0 0 0 12.011 C .449524987350342 .34116029817519 .742268041237113 0 0 0 12.011 C .508093703685741 .333529973453402 .733676975945017 0 0 0 12.011 C .45469498796061 .339609122260995 .95360824742268 0 0 0 12.011 C .513480073393567 .333879364920905 .945017182130584 0 0 0 12.011 C .459912507272291 .338226174229007 .164948453608247 0 0 0 12.011 C .518852304365881 .334402993994837 .156357388316151 0 0 0 12.011 C .465172072828121 .337012904600738 .376288659793814 0 0 0 12.011 C .524204761874248 .335100311460607 .367697594501718 0 0 0 12.011 C .47046816807013 .335970585928488 .587628865979381 0 0 0 12.011 C .529531831929871 .335970585928488 .579037800687285 0 0 0 12.011 C .475795238125752 .335100311460607 .798969072164948 0 0 0 12.011 C .534827927171879 .337012904600738 .790378006872852 0 0 0 12.011 C .481147695634119 .334402993994837 .0103092783505153 0 0 0 12.011 C .540087492727709 .338226174229007 .00171821305841904 0 0 0 12.011 C .486519926606433 .333879364920905 .221649484536082 0 0 0 12.011 C .545305012039391 .339609122260995 .213058419243986 0 0 0 12.011 C .491906296314259 .333529973453402 .432989690721649 0 0 0 12.011 C .550475012649658 .34116029817519 .424398625429553 0 0 0 12.011 C .497301155199583 .333355186055728 .644329896907216 0 0 0 12.011 C .555592071941803 .342878075002261 .63573883161512 0 0 0 12.011 C .502698844800417 .333355186055728 .855670103092783 0 0 0 12.011 C .560650822827248 .344760651031526 .847079037800687 0 0 0 12.011 C .508093703685741 .333529973453402 .0670103092783503 0 0 0 12.011 C .565645959374881 .346806051700698 .0584192439862541 0 0 0 12.011 C .513480073393567 .333879364920905 .278350515463917 0 0 0 12.011 C .570572242376248 .349012131666926 .269759450171821 0 0 0 12.011 C .518852304365881 .334402993994837 .489690721649484 0 0 0 12.011 C .575424504840756 .351376577056964 .481099656357388 0 0 0 12.011 C .524204761874248 .335100311460607 .701030927835051 0 0 0 12.011 C .580197657415134 .353896907894109 .692439862542955 0 0 0 12.011 C .52953183192987 .335970585928488 .912371134020618 0 0 0 12.011 C .58488669372146 .356570480699346 .903780068728522 0 0 0 12.011 C .534827927171879 .337012904600738 .123711340206185 0 0 0 12.011 C .589486695608164 .359394491263999 .115120274914089 0 0 0 12.011 C .540087492727709 .338226174229007 .335051546391752 0 0 0 12.011 C .593992838308484 .362365977590957 .326460481099656 0 0 0 12.011 C .54530501203939 .339609122260995 .546391752577319 0 0 0 12.011 C .598400395500987 .365481823001398 .537800687285223 0 0 0 12.011 C .550475012649658 .34116029817519 .757731958762886 0 0 0 12.011 C .602704744266821 .368738759403758 .74914089347079 0 0 0 12.011 C .555592071941803 .342878075002261 .969072164948453 0 0 0 12.011 C .606901369938523 .372133370721502 .960481099656357 0 0 0 12.011 C .560650822827248 .344760651031526 .18041237113402 0 0 0 12.011 C .61098587083528 .375662096476126 .171821305841924 0 0 0 12.011 C .565645959374881 .346806051700698 .391752577319587 0 0 0 12.011 C .614953962879684 .379321235521596 .383161512027491 0 0 0 12.011 C .570572242376248 .349012131666926 .603092783505154 0 0 0 12.011 C .618801484091138 .38310694992635 .594501718213058 0 0 0 12.011 C .575424504840756 .351376577056964 .814432989690721 0 0 0 12.011 C .6225243989512 .387015268998749 .805841924398625 0 0 0 12.011 C .580197657415134 .353896907894109 .0257731958762884 0 0 0 12.011 C .626118802636283 .391042093451791 .0171821305841922 0 0 0 12.011 C .58488669372146 .356570480699346 .237113402061855 0 0 0 12.011 C .629580925113275 .395183199702693 .228522336769759 0 0 0 12.011 C .589486695608164 .359394491263999 .448453608247422 0 0 0 12.011 C .632907135093787 .399434244302846 .439862542955326 0 0 0 12.011 C .593992838308484 .362365977590957 .659793814432989 0 0 0 12.011 C .636093943842868 .403790768493497 .651202749140893 0 0 0 12.011 C .598400395500987 .365481823001398 .871134020618556 0 0 0 12.011 C .639138008838212 .408248202882366 .86254295532646 0 0 0 12.011 C .602704744266821 .368738759403758 .0824742268041235 0 0 0 12.011 C .642036137275995 .412801872236312 .0738831615120273 0 0 0 12.011 C .606901369938523 .372133370721502 .29381443298969 0 0 0 12.011 C .644785289419692 .417447000385002 .285223367697594 0 0 0 12.011 C .61098587083528 .375662096476126 .505154639175257 0 0 0 12.011 C .647382581788337 .42217871523046 .496563573883161 0 0 0 12.011 C .614953962879684 .379321235521596 .716494845360825 0 0 0 12.011 C .649825290180899 .42699205385722 .707903780068728 0 0 0 12.011 C .618801484091138 .38310694992635 .927835051546392 0 0 0 12.011 C .65211085253359 .431881967737741 .919243986254295 0 0 0 12.011 C .6225243989512 .387015268998749 .139175257731959 0 0 0 12.011 C .654236871607117 .436843328027615 .130584192439862 0 0 0 12.011 C .626118802636283 .391042093451791 .350515463917526 0 0 0 12.011 C .656201117501057 .44187093094502 .341924398625429 0 0 0 12.011 C .629580925113275 .395183199702693 .561855670103093 0 0 0 12.011 C .658001529992712 .446959503228759 .553264604810996 0 0 0 12.011 C .632907135093787 .399434244302846 .773195876288659 0 0 0 12.011 C .659636220697998 .452103707669195 .764604810996563 0 0 0 12.011 C .636093943842868 .403790768493497 .984536082474227 0 0 0 12.011 C .661103475052102 .457298148706238 .97594501718213 0 0 0 12.011 C .639138008838212 .408248202882366 .195876288659794 0 0 0 12.011 C .662401754107821 .462537378088545 .187285223367697 0 0 0 12.011 C .642036137275995 .412801872236312 .407216494845361 0 0 0 12.011 C .663529696149706 .467815900587985 .398625429553264 0 0 0 12.011 C .644785289419692 .417447000385002 .618556701030928 0 0 0 12.011 C .664486118122315 .473128179763373 .609965635738831 0 0 0 12.011 C .647382581788337 .42217871523046 .829896907216495 0 0 0 12.011 C .665270016871071 .478468643767432 .821305841924398 0 0 0 12.011 C .649825290180899 .42699205385722 .0412371134020616 0 0 0 12.011 C .665880570194436 .483831691190892 .0326460481099654 0 0 0 12.011 C .65211085253359 .431881967737741 .252577319587629 0 0 0 12.011 C .666317137706285 .489211696937594 .243986254295532 0 0 0 12.011 C .654236871607117 .436843328027615 .463917525773196 0 0 0 12.011 C .666579261507586 .494603018124441 .455326460481099 0 0 0 12.011 C .656201117501057 .44187093094502 .675257731958763 0 0 0 12.011 C .666666666666667 .5 .666666666666666 0 0 0 12.011 C .658001529992712 .446959503228759 .88659793814433 0 0 0 12.011 C .666579261507586 .505396981875559 .878006872852233 0 0 0 12.011 C .659636220697998 .452103707669195 .0979381443298966 0 0 0 12.011 C .666317137706285 .510788303062406 .0893470790378004 0 0 0 12.011 C .661103475052102 .457298148706238 .309278350515464 0 0 0 12.011 C .665880570194436 .516168308809108 .300687285223367 0 0 0 12.011 C .662401754107821 .462537378088545 .520618556701031 0 0 0 12.011 C .665270016871071 .521531356232568 .512027491408934 0 0 0 12.011 C .663529696149706 .467815900587985 .731958762886598 0 0 0 12.011 C .664486118122315 .526871820236627 .723367697594501 0 0 0 12.011 C .664486118122315 .473128179763373 .943298969072165 0 0 0 12.011 C .663529696149706 .532184099412015 .934707903780069 0 0 0 12.011 C .665270016871071 .478468643767432 .154639175257732 0 0 0 12.011 C .662401754107821 .537462621911455 .146048109965635 0 0 0 12.011 C .665880570194436 .483831691190892 .365979381443299 0 0 0 12.011 C .661103475052102 .542701851293762 .357388316151202 0 0 0 12.011 C .666317137706285 .489211696937594 .577319587628866 0 0 0 12.011 C .659636220697998 .547896292330805 .56872852233677 0 0 0 12.011 C .666579261507586 .494603018124441 .788659793814433 0 0 0 12.011 C .658001529992712 .553040496771241 .780068728522336 0 0 0 # Analysis of this configuration: # # supercell volume = 23411.5598838529 = 23411.5598838529 A^3 # avg. atomic volume = 60.3390718656003 = 60.3390718656003 A^3 # atomic number density = 0.0165730093135573 = 0.0165730093135573 A^-3 # avg. mass density = 0.330544207020826 g/cm^3 # # 388 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. # C 12.011 388 100.00% 100.00% # ---------------------------------------------