VASP nVE 2000fs 2fs 298K 1500K * Si23C20O29H40
1.0
11.45000000 0.00000000 0.00000000
0.00000000 11.45000000 0.00000000
0.00000000 0.00000000 11.45000000
Si O C H
23 29 20 40
Direct
0.01243072 0.04811446 0.01216844 # 1 Si1
0.31285712 0.26582853 0.16430023 # 2 Si2
0.00047001 0.00009853 0.33258086 # 3 Si3
0.24981135 0.24983956 0.49998942 # 4 Si4
0.24802931 0.29328930 0.84133765 # 5 Si6
0.99995445 0.49997757 0.00005392 # 6 Si7
0.25031984 0.75000303 0.16693375 # 7 Si8
0.95042284 0.56138998 0.33060781 # 8 Si9
0.24984374 0.75000144 0.49996208 # 9 Si10
0.98523674 0.44539943 0.71090337 # 10 Si11
0.20573707 0.75063879 0.89358289 # 11 Si12
0.47502972 0.95801435 0.95128622 # 12 Si13
0.77443539 0.26716146 0.16494473 # 13 Si14
0.44240952 0.98419370 0.38462464 # 14 Si15
0.74993563 0.24994581 0.49990878 # 15 Si16
0.50018555 0.00004270 0.66658391 # 16 Si17
0.74985838 0.25034418 0.83289268 # 17 Si18
0.49984201 0.50000416 0.00021624 # 18 Si19
0.75016184 0.74994861 0.16651427 # 19 Si20
0.49998206 0.49998264 0.33327041 # 20 Si21
0.80148565 0.72657362 0.41397445 # 21 Si22
0.55048550 0.47995695 0.66804017 # 22 Si23
0.81993282 0.70796884 0.82240572 # 23 Si24
0.15309708 0.15382480 0.00011653 # 24 O1
0.34699233 0.34723174 0.99963185 # 25 O4
0.40277562 0.09825946 0.50251653 # 26 O6
0.34410721 0.35340818 0.33551745 # 27 O8
0.09311126 0.39568400 0.83749658 # 28 O11
0.35292392 0.34297212 0.66844306 # 29 O12
0.15271993 0.64817828 0.00313323 # 30 O13
0.40329671 0.59668788 0.16666461 # 31 O14
0.15331793 0.65328552 0.33331903 # 32 O17
0.40151009 0.59505450 0.49848351 # 33 O18
0.09685552 0.90333928 0.50011511 # 34 O19
0.34589596 0.84555553 0.33299748 # 35 O20
0.09953697 0.83816547 0.82444281 # 36 O23
0.34659978 0.84740826 0.66496094 # 37 O24
0.63201302 0.15332226 0.99979135 # 38 O25
0.90077622 0.09612182 0.16741956 # 39 O26
0.59644071 0.40508629 0.16649446 # 40 O27
0.84674488 0.34692133 0.99984723 # 41 O28
0.90324176 0.09840973 0.50032411 # 42 O30
0.59671596 0.40268875 0.49959272 # 43 O31
0.84676324 0.34680329 0.33347580 # 44 O32
0.65328451 0.15332738 0.66665335 # 45 O33
0.59682684 0.40243321 0.83379910 # 46 O35
0.84559810 0.34590274 0.66636875 # 47 O36
0.90287579 0.59701813 0.16522224 # 48 O38
0.60049265 0.89728029 0.17639340 # 49 O39
0.65292469 0.65065078 0.33232166 # 50 O41
0.90347088 0.59624844 0.50034489 # 51 O42
0.84723275 0.85029664 0.67286415 # 52 O48
0.00054319 0.01589530 0.82528987 # 53 C2
0.60128618 0.87338163 0.00505229 # 54 C22
0.42092047 0.61748905 0.67953777 # 55 C23
0.36583989 0.08922745 0.99065988 # 56 C24
0.17338191 0.60461269 0.81134506 # 57 C25
0.19133205 0.12309926 0.81318671 # 58 C26
0.14601670 0.42889538 0.64459364 # 59 C27
0.13811785 0.14950573 0.17664935 # 60 C28
0.10595590 0.87846772 0.00898737 # 61 C29
0.10130729 0.37083768 0.32395221 # 62 C30
0.66843342 0.61827242 0.84742124 # 63 C31
0.42855574 0.14501986 0.31419102 # 64 C32
0.38869513 0.85559537 0.83373743 # 65 C33
0.80123732 0.88567669 0.84778723 # 66 C34
0.63088898 0.15605496 0.17513262 # 67 C35
0.83840934 0.89701226 0.49516683 # 68 C36
0.62912430 0.89183313 0.33592579 # 69 C37
0.85234370 0.11480676 0.99003768 # 70 C38
0.60114117 0.66941435 0.52648194 # 71 C39
0.91079214 0.64125923 0.67475408 # 72 C21
0.07878665 0.96814460 0.84785553 # 73 H1
0.00424689 0.10954853 0.81239329 # 74 H2
0.91877256 0.97023347 0.81552275 # 75 H3
0.57701301 0.95087007 0.05404372 # 76 H4
0.53534192 0.80920078 0.98188851 # 77 H5
0.69124369 0.86014794 0.97928016 # 78 H6
0.50948597 0.64616364 0.69765483 # 79 H8
0.40110553 0.52494635 0.67451915 # 80 H9
0.32822446 0.00486316 0.96891971 # 81 H11
0.26149852 0.63910106 0.80500377 # 82 H13
0.15785124 0.51243761 0.79838099 # 83 H15
0.12626878 0.18559550 0.84265513 # 84 H17
0.16507632 0.03615966 0.78740517 # 85 H18
0.09049928 0.35492716 0.66558283 # 86 H20
0.23837838 0.41582522 0.63000666 # 87 H21
0.16122109 0.24123058 0.17245881 # 88 H22
0.04734496 0.12396687 0.18433863 # 89 H24
0.01955364 0.90487528 0.98074373 # 90 H25
0.12000039 0.79112666 0.04244177 # 91 H27
0.19522990 0.38183979 0.31976201 # 92 H30
0.66629453 0.71091266 0.82770734 # 93 H31
0.75082742 0.57588715 0.86780118 # 94 H32
0.58830621 0.56801512 0.84677689 # 95 H33
0.41908134 0.23858786 0.30553607 # 96 H34
0.35219054 0.09087898 0.32931118 # 97 H35
0.51438248 0.10536332 0.30774532 # 98 H36
0.40199611 0.94912109 0.82788431 # 99 H37
0.30400044 0.81894657 0.81467191 # 100 H39
0.88357695 0.84303297 0.82742433 # 101 H41
0.72118058 0.83536366 0.85014725 # 102 H42
0.71799187 0.11998628 0.16508197 # 103 H44
0.55591595 0.09840244 0.17809955 # 104 H45
0.92017231 0.94303137 0.48233967 # 105 H46
0.75715763 0.93585424 0.46608575 # 106 H47
0.83794857 0.81212301 0.53704758 # 107 H48
0.69772919 0.95591486 0.34824832 # 108 H50
0.85840511 0.02012951 0.99253601 # 109 H53
0.93088320 0.16732470 0.98294581 # 110 H54
0.62504847 0.57988388 0.50652147 # 111 H56
0.99508531 0.67676593 0.69989944 # 112 H59