perfect Fe with screw 5400 atoms 0 bonds 0 angles 0 dihedrals 0 impropers -6.20615 6.20615 xlo xhi -36.4845 36.4845 ylo yhi -35.1073 35.1073 zlo zhi Atoms 1 1 1.3352655848 3.0403857656 4.0958493262 1 0 0 2 1 2.1382793333 1.0134619219 5.2660950000 1 0 0 3 1 2.9700647932 3.0403857656 6.4363406738 1 0 0 4 1 1.3474917003 1.0134619219 0.5851214326 1 0 0 5 1 2.1811265929 3.0403857656 1.7553650000 1 0 0 6 1 2.9848974917 1.0134619219 2.9256106738 1 0 0 7 1 1.2687853060 3.0403857656 11.1172882618 1 0 0 8 1 2.0703095785 1.0134619219 12.2875550000 1 0 0 9 1 2.8974031890 3.0403857656 13.4578217382 1 0 0 10 1 1.2899606898 1.0134619219 7.6065582618 1 0 0 11 1 2.1204676828 3.0403857656 8.7768250000 1 0 0 12 1 2.9223022628 1.0134619219 9.9470917382 1 0 0 13 1 1.1831081640 3.0403857656 18.1387482618 1 0 0 14 1 1.9855459818 1.0134619219 19.3090150000 1 0 0 15 1 2.8053287476 3.0403857656 20.4792817382 1 0 0 16 1 1.2164054000 1.0134619219 14.6280182618 1 0 0 17 1 2.0413392703 3.0403857656 15.7982850000 1 0 0 18 1 2.8430869642 1.0134619219 16.9685517382 1 0 0 19 1 1.0800947626 3.0403857656 25.1602082618 1 0 0 20 1 1.8873895134 1.0134619219 26.3304750000 1 0 0 21 1 2.6985209061 3.0403857656 27.5007417382 1 0 0 22 1 1.1264534619 1.0134619219 21.6494782618 1 0 0 23 1 1.9433565741 3.0403857656 22.8197450000 1 0 0 24 1 2.7485797120 1.0134619219 23.9900117382 1 0 0 25 1 0.9705996582 3.0403857656 32.1816682618 1 0 0 26 1 1.7860430839 1.0134619219 33.3519350000 1 0 0 27 1 2.5903849485 3.0403857656 34.5222017382 1 0 0 28 1 1.0258319107 1.0134619219 28.6709382618 1 0 0 29 1 1.8343269309 3.0403857656 29.8412050000 1 0 0 30 1 2.6468609135 1.0134619219 31.0114717382 1 0 0 31 1 0.8699731421 3.0403857656 -31.0114717382 1 0 0 32 1 1.6937203965 1.0134619219 -29.8412050000 1 0 0 33 1 2.4952694936 3.0403857656 -28.6709382618 1 0 0 34 1 0.9262827823 1.0134619219 -34.5222017382 1 0 0 35 1 1.7292319868 3.0403857656 -33.3519350000 1 0 0 36 1 2.5503925179 1.0134619219 -32.1816682618 1 0 0 37 1 0.7875678824 3.0403857656 -23.9900117382 1 0 0 38 1 1.6173226900 1.0134619219 -22.8197450000 1 0 0 39 1 2.4194055160 3.0403857656 -21.6494782618 1 0 0 40 1 0.8388654358 1.0134619219 -27.5007417382 1 0 0 41 1 1.6403226819 3.0403857656 -26.3304750000 1 0 0 42 1 2.4683720395 1.0134619219 -25.1602082618 1 0 0 43 1 0.7240504196 3.0403857656 -16.9685517382 1 0 0 44 1 1.5573092195 1.0134619219 -15.7982850000 1 0 0 45 1 2.3614773119 3.0403857656 -14.6280182618 1 0 0 46 1 0.7681178083 1.0134619219 -20.4792817382 1 0 0 47 1 1.5708013896 3.0403857656 -19.3090150000 1 0 0 48 1 2.4031205784 1.0134619219 -18.1387482618 1 0 0 49 1 0.6759117965 3.0403857656 -9.9470917382 1 0 0 50 1 1.5108996298 1.0134619219 -8.7768250000 1 0 0 51 1 2.3175501822 3.0403857656 -7.6065582618 1 0 0 52 1 0.7130022314 1.0134619219 -13.4578217382 1 0 0 53 1 1.5179870531 3.0403857656 -12.2875550000 1 0 0 54 1 2.3525528682 1.0134619219 -11.1172882618 1 0 0 55 1 0.6391775947 3.0403857656 -2.9256317382 1 0 0 56 1 1.4748667229 1.0134619219 -1.7553650000 1 0 0 57 1 2.2838632000 3.0403857656 -0.5850982618 1 0 0 58 1 0.6703945291 1.0134619219 -6.4363617382 1 0 0 59 1 1.4778580872 3.0403857656 -5.2660950000 1 0 0 60 1 2.3133920617 1.0134619219 -4.0958282618 1 0 0 61 1 1.3684808996 7.0942261562 4.0958493262 1 0 0 62 1 2.1688011790 5.0673023125 5.2660950000 1 0 0 63 1 3.0032304588 7.0942261562 6.4363406738 1 0 0 64 1 1.3780135460 5.0673023125 0.5851214326 1 0 0 65 1 2.2140936617 7.0942261562 1.7553650000 1 0 0 66 1 3.0155558727 5.0673023125 2.9256106738 1 0 0 67 1 1.3004987325 7.0942261562 11.1172882618 1 0 0 68 1 2.0979641829 5.0673023125 12.2875550000 1 0 0 69 1 2.9274409550 7.0942261562 13.4578217382 1 0 0 70 1 1.3199984558 5.0673023125 7.6065582618 1 0 0 71 1 2.1531740933 7.0942261562 8.7768250000 1 0 0 72 1 2.9514215186 5.0673023125 9.9470917382 1 0 0 73 1 1.2072649823 7.0942261562 18.1387482618 1 0 0 74 1 2.0046857484 5.0673023125 19.3090150000 1 0 0 75 1 2.8250891292 7.0942261562 20.4792817382 1 0 0 76 1 1.2419623257 5.0673023125 14.6280182618 1 0 0 77 1 2.0689069886 7.0942261562 15.7982850000 1 0 0 78 1 2.8658262978 5.0673023125 16.9685517382 1 0 0 79 1 1.0883899027 7.0942261562 25.1602082618 1 0 0 80 1 1.8916717569 5.0673023125 26.3304750000 1 0 0 81 1 2.7002089789 7.0942261562 27.5007417382 1 0 0 82 1 1.1412365112 5.0673023125 21.6494782618 1 0 0 83 1 1.9577796667 7.0942261562 22.8197450000 1 0 0 84 1 2.7583481921 5.0673023125 23.9900117382 1 0 0 85 1 0.9591604825 7.0942261562 32.1816682618 1 0 0 86 1 1.7736928454 5.0673023125 33.3519350000 1 0 0 87 1 2.5731815007 7.0942261562 34.5222017382 1 0 0 88 1 1.0243995313 5.0673023125 28.6709382618 1 0 0 89 1 1.8292999494 7.0942261562 29.8412050000 1 0 0 90 1 2.6397859025 5.0673023125 31.0114717382 1 0 0 91 1 0.8439904745 7.0942261562 -31.0114717382 1 0 0 92 1 1.6694791746 5.0673023125 -29.8412050000 1 0 0 93 1 2.4663612469 7.0942261562 -28.6709382618 1 0 0 94 1 0.9092320057 5.0673023125 -34.5222017382 1 0 0 95 1 1.7071505051 7.0942261562 -33.3519350000 1 0 0 96 1 2.5293660817 5.0673023125 -32.1816682618 1 0 0 97 1 0.7552797664 7.0942261562 -23.9900117382 1 0 0 98 1 1.5876821176 5.0673023125 -22.8197450000 1 0 0 99 1 2.3864136226 7.0942261562 -21.6494782618 1 0 0 100 1 0.8121690610 5.0673023125 -27.5007417382 1 0 0 101 1 1.6093415811 7.0942261562 -26.3304750000 1 0 0 102 1 2.4399106356 5.0673023125 -25.1602082618 1 0 0 103 1 0.6909269558 7.0942261562 -16.9685517382 1 0 0 104 1 1.5266880754 5.0673023125 -15.7982850000 1 0 0 105 1 2.3287212522 7.0942261562 -14.6280182618 1 0 0 106 1 0.7377883532 5.0673023125 -20.4792817382 1 0 0 107 1 1.5375612502 7.0942261562 -19.3090150000 1 0 0 108 1 2.3724994343 5.0673023125 -18.1387482618 1 0 0 109 1 0.6443982080 7.0942261562 -9.9470917382 1 0 0 110 1 1.4814328296 5.0673023125 -8.7768250000 1 0 0 111 1 2.2867925028 7.0942261562 -7.6065582618 1 0 0 112 1 0.6826144385 5.0673023125 -13.4578217382 1 0 0 113 1 1.4858019592 7.0942261562 -12.2875550000 1 0 0 114 1 2.3225647514 5.0673023125 -11.1172882618 1 0 0 115 1 0.6100682687 7.0942261562 -2.9256317382 1 0 0 116 1 1.4473734784 5.0673023125 -1.7553650000 1 0 0 117 1 2.2556003929 7.0942261562 -0.5850982618 1 0 0 118 1 0.6415421378 5.0673023125 -6.4363617382 1 0 0 119 1 1.4479196196 7.0942261562 -5.2660950000 1 0 0 120 1 2.2852037284 5.0673023125 -4.0958282618 1 0 0 121 1 1.4074927585 11.1480884376 4.0958493262 1 0 0 122 1 2.2049954458 9.1211500000 5.2660950000 1 0 0 123 1 3.0429249942 11.1480884376 6.4363406738 1 0 0 124 1 1.4131155304 9.1211500000 0.5851214326 1 0 0 125 1 2.2521745981 11.1480884376 1.7553650000 1 0 0 126 1 3.0513281213 9.1211500000 2.9256106738 1 0 0 127 1 1.3401808556 11.1480884376 11.1172882618 1 0 0 128 1 2.1327682721 9.1211500000 12.2875550000 1 0 0 129 1 2.9659935588 11.1480884376 13.4578217382 1 0 0 130 1 1.3562796087 9.1211500000 7.6065582618 1 0 0 131 1 2.1931541116 11.1480884376 8.7768250000 1 0 0 132 1 2.9872930656 9.1211500000 9.9470917382 1 0 0 133 1 1.2399490506 11.1480884376 18.1387482618 1 0 0 134 1 2.0304040340 9.1211500000 19.3090150000 1 0 0 135 1 2.8525078999 11.1480884376 20.4792817382 1 0 0 136 1 1.2748549207 9.1211500000 14.6280182618 1 0 0 137 1 2.1052129661 11.1480884376 15.7982850000 1 0 0 138 1 2.8957275285 9.1211500000 16.9685517382 1 0 0 139 1 1.1003280529 11.1480884376 25.1602082618 1 0 0 140 1 1.8976668978 9.1211500000 26.3304750000 1 0 0 141 1 2.7026417897 11.1480884376 27.5007417382 1 0 0 142 1 1.1614809725 9.1211500000 21.6494782618 1 0 0 143 1 1.9782227248 11.1480884376 22.8197450000 1 0 0 144 1 2.7719148360 9.1211500000 23.9900117382 1 0 0 145 1 0.9428085185 11.1480884376 32.1816682618 1 0 0 146 1 1.7566507575 9.1211500000 33.3519350000 1 0 0 147 1 2.5490395772 11.1480884376 34.5222017382 1 0 0 148 1 1.0223899799 9.1211500000 28.6709382618 1 0 0 149 1 1.8220263416 11.1480884376 29.8412050000 1 0 0 150 1 2.6299181240 9.1211500000 31.0114717382 1 0 0 151 1 0.8092993372 11.1480884376 -31.0114717382 1 0 0 152 1 1.6379271080 9.1211500000 -29.8412050000 1 0 0 153 1 2.4287768025 11.1480884376 -28.6709382618 1 0 0 154 1 0.8860905136 9.1211500000 -34.5222017382 1 0 0 155 1 1.6768893177 11.1480884376 -33.3519350000 1 0 0 156 1 2.5013887575 9.1211500000 -32.1816682618 1 0 0 157 1 0.7153692570 11.1480884376 -23.9900117382 1 0 0 158 1 1.5515375000 9.1211500000 -22.8197450000 1 0 0 159 1 2.3465080781 11.1480884376 -21.6494782618 1 0 0 160 1 0.7782052845 9.1211500000 -27.5007417382 1 0 0 161 1 1.5701187131 11.1480884376 -26.3304750000 1 0 0 162 1 2.4044735191 9.1211500000 -25.1602082618 1 0 0 163 1 0.6523532511 11.1480884376 -16.9685517382 1 0 0 164 1 1.4912261343 9.1211500000 -15.7982850000 1 0 0 165 1 2.2911740447 11.1480884376 -14.6280182618 1 0 0 166 1 0.7014985117 9.1211500000 -20.4792817382 1 0 0 167 1 1.4981646100 11.1480884376 -19.3090150000 1 0 0 168 1 2.3364789397 9.1211500000 -18.1387482618 1 0 0 169 1 0.6091832717 11.1480884376 -9.9470917382 1 0 0 170 1 1.4485774715 9.1211500000 -8.7768250000 1 0 0 171 1 2.2527952131 11.1480884376 -7.6065582618 1 0 0 172 1 0.6479158538 9.1211500000 -13.4578217382 1 0 0 173 1 1.4493842710 11.1480884376 -12.2875550000 1 0 0 174 1 2.2887412339 9.1211500000 -11.1172882618 1 0 0 175 1 0.5784342809 11.1480884376 -2.9256317382 1 0 0 176 1 1.4174846600 9.1211500000 -1.7553650000 1 0 0 177 1 2.2250909595 11.1480884376 -0.5850982618 1 0 0 178 1 0.6096685926 9.1211500000 -6.4363617382 1 0 0 179 1 1.4151139107 11.1480884376 -5.2660950000 1 0 0 180 1 2.2543219260 9.1211500000 -4.0958282618 1 0 0 181 1 1.4529838380 15.2018923436 4.0958493262 1 0 0 182 1 2.2478178808 13.1750268752 5.2660950000 1 0 0 183 1 3.0902034449 15.2018923436 6.4363406738 1 0 0 184 1 1.4531948471 13.1750268752 0.5851214326 1 0 0 185 1 2.2957790080 15.2018923436 1.7553650000 1 0 0 186 1 3.0928472648 13.1750268752 2.9256106738 1 0 0 187 1 1.3900534770 15.2018923436 11.1172882618 1 0 0 188 1 2.1770925954 13.1750268752 12.2875550000 1 0 0 189 1 3.0160896016 15.2018923436 13.4578217382 1 0 0 190 1 1.4001322646 13.1750268752 7.6065582618 1 0 0 191 1 2.2419716875 15.2018923436 8.7768250000 1 0 0 192 1 3.0317290996 13.1750268752 9.9470917382 1 0 0 193 1 1.2858398062 15.2018923436 18.1387482618 1 0 0 194 1 2.0664245286 13.1750268752 19.3090150000 1 0 0 195 1 2.8925872166 15.2018923436 20.4792817382 1 0 0 196 1 1.3180124878 13.1750268752 14.6280182618 1 0 0 197 1 2.1542043142 15.2018923436 15.7982850000 1 0 0 198 1 2.9362785126 13.1750268752 16.9685517382 1 0 0 199 1 1.1189328493 15.2018923436 25.1602082618 1 0 0 200 1 1.9066658153 13.1750268752 26.3304750000 1 0 0 201 1 2.7065020150 15.2018923436 27.5007417382 1 0 0 202 1 1.1906933206 13.1750268752 21.6494782618 1 0 0 203 1 2.0092162379 15.2018923436 22.8197450000 1 0 0 204 1 2.7919855251 13.1750268752 23.9900117382 1 0 0 205 1 0.9176314092 15.2018923436 32.1816682618 1 0 0 206 1 1.7317268591 13.1750268752 33.3519350000 1 0 0 207 1 2.5130811441 15.2018923436 34.5222017382 1 0 0 208 1 1.0193613787 13.1750268752 28.6709382618 1 0 0 209 1 1.8105946133 15.2018923436 29.8412050000 1 0 0 210 1 2.6151971362 13.1750268752 31.0114717382 1 0 0 211 1 0.7615653551 15.2018923436 -31.0114717382 1 0 0 212 1 1.5958742356 13.1750268752 -29.8412050000 1 0 0 213 1 2.3790283041 15.2018923436 -28.6709382618 1 0 0 214 1 0.8531780589 13.1750268752 -34.5222017382 1 0 0 215 1 1.6335207415 15.2018923436 -33.3519350000 1 0 0 216 1 2.4628361537 13.1750268752 -32.1816682618 1 0 0 217 1 0.6659409959 15.2018923436 -23.9900117382 1 0 0 218 1 1.5073248874 13.1750268752 -22.8197450000 1 0 0 219 1 2.2984228279 15.2018923436 -21.6494782618 1 0 0 220 1 0.7343104268 13.1750268752 -27.5007417382 1 0 0 221 1 1.5199978457 15.2018923436 -26.3304750000 1 0 0 222 1 2.3600002482 13.1750268752 -25.1602082618 1 0 0 223 1 0.6078005415 15.2018923436 -16.9685517382 1 0 0 224 1 1.4504144919 13.1750268752 -15.7982850000 1 0 0 225 1 2.2485253819 15.2018923436 -14.6280182618 1 0 0 226 1 0.6581274531 13.1750268752 -20.4792817382 1 0 0 227 1 1.4517550203 15.2018923436 -19.3090150000 1 0 0 228 1 2.2942895320 13.1750268752 -18.1387482618 1 0 0 229 1 0.5702334743 15.2018923436 -9.9470917382 1 0 0 230 1 1.4122218448 13.1750268752 -8.7768250000 1 0 0 231 1 2.2155831377 15.2018923436 -7.6065582618 1 0 0 232 1 0.6085763102 13.1750268752 -13.4578217382 1 0 0 233 1 1.4086222778 15.2018923436 -12.2875550000 1 0 0 234 1 2.2509085435 13.1750268752 -11.1172882618 1 0 0 235 1 0.5443935482 15.2018923436 -2.9256317382 1 0 0 236 1 1.3852747415 13.1750268752 -1.7553650000 1 0 0 237 1 2.1924962597 15.2018923436 -0.5850982618 1 0 0 238 1 0.5747552752 13.1750268752 -6.4363617382 1 0 0 239 1 1.3795278466 15.2018923436 -5.2660950000 1 0 0 240 1 2.2207963037 13.1750268752 -4.0958282618 1 0 0 241 1 1.5051899718 19.2557692188 4.0958493262 1 0 0 242 1 2.2979263359 17.2288307812 5.2660950000 1 0 0 243 1 3.1456988382 19.2557692188 6.4363406738 1 0 0 244 1 1.4984004437 17.2288307812 0.5851214326 1 0 0 245 1 2.3448944791 19.2557692188 1.7553650000 1 0 0 246 1 3.1404608476 17.2288307812 2.9256106738 1 0 0 247 1 1.4523135738 19.2557692188 11.1172882618 1 0 0 248 1 2.2337299203 17.2288307812 12.2875550000 1 0 0 249 1 3.0813038258 19.2557692188 13.4578217382 1 0 0 250 1 1.4527107674 17.2288307812 7.6065582618 1 0 0 251 1 2.3008804633 19.2557692188 8.7768250000 1 0 0 252 1 3.0865790533 17.2288307812 9.9470917382 1 0 0 253 1 1.3525683310 19.2557692188 18.1387482618 1 0 0 254 1 2.1192885143 17.2288307812 19.3090150000 1 0 0 255 1 2.9549341995 19.2557692188 20.4792817382 1 0 0 256 1 1.3754690245 17.2288307812 14.6280182618 1 0 0 257 1 2.2212803834 19.2557692188 15.7982850000 1 0 0 258 1 2.9928289514 17.2288307812 16.9685517382 1 0 0 259 1 1.1517273872 19.2557692188 25.1602082618 1 0 0 260 1 1.9216474614 17.2288307812 26.3304750000 1 0 0 261 1 2.7134901399 19.2557692188 27.5007417382 1 0 0 262 1 1.2358455443 17.2288307812 21.6494782618 1 0 0 263 1 2.0608265813 19.2557692188 22.8197450000 1 0 0 264 1 2.8244312773 17.2288307812 23.9900117382 1 0 0 265 1 0.8743869560 19.2557692188 32.1816682618 1 0 0 266 1 1.6922805697 17.2288307812 33.3519350000 1 0 0 267 1 2.4551653523 19.2557692188 34.5222017382 1 0 0 268 1 1.0142859893 17.2288307812 28.6709382618 1 0 0 269 1 1.7900770814 19.2557692188 29.8412050000 1 0 0 270 1 2.5909683266 17.2288307812 31.0114717382 1 0 0 271 1 0.6942882066 19.2557692188 -31.0114717382 1 0 0 272 1 1.5385914711 17.2288307812 -29.8412050000 1 0 0 273 1 2.3126845606 19.2557692188 -28.6709382618 1 0 0 274 1 0.8035909204 17.2288307812 -34.5222017382 1 0 0 275 1 1.5683437542 19.2557692188 -33.3519350000 1 0 0 276 1 2.4077131294 17.2288307812 -32.1816682618 1 0 0 277 1 0.6053329762 19.2557692188 -23.9900117382 1 0 0 278 1 1.4535672161 17.2288307812 -22.8197450000 1 0 0 279 1 2.2412269495 19.2557692188 -21.6494782618 1 0 0 280 1 0.6770971711 17.2288307812 -27.5007417382 1 0 0 281 1 1.4561737991 19.2557692188 -26.3304750000 1 0 0 282 1 2.3041573105 17.2288307812 -25.1602082618 1 0 0 283 1 0.5571670461 19.2557692188 -16.9685517382 1 0 0 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