element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 10:53:54 -2940.755232 1.675818 BFGS: 1 10:53:54 -2943.788755 1.012300 BFGS: 2 10:53:54 -2945.349057 0.597084 BFGS: 3 10:53:54 -2945.529278 0.305248 BFGS: 4 10:53:54 -2945.636545 0.237088 BFGS: 5 10:53:54 -2945.688688 0.186370 BFGS: 6 10:53:54 -2945.772005 0.200977 BFGS: 7 10:53:55 -2945.822330 0.141691 BFGS: 8 10:53:55 -2945.862562 0.129297 BFGS: 9 10:53:55 -2945.893961 0.123206 BFGS: 10 10:53:55 -2945.924615 0.141815 BFGS: 11 10:53:56 -2945.940099 0.135412 BFGS: 12 10:53:57 -2945.957608 0.100346 BFGS: 13 10:53:58 -2945.970910 0.085713 BFGS: 14 10:53:59 -2945.984252 0.076794 BFGS: 15 10:53:59 -2945.995212 0.069857 BFGS: 16 10:53:59 -2946.001951 0.066053 BFGS: 17 10:53:59 -2946.006846 0.065341 BFGS: 18 10:54:00 -2946.010895 0.066564 BFGS: 19 10:54:01 -2946.013277 0.067973 BFGS: 20 10:54:01 -2946.014445 0.068695 BFGS: 21 10:54:01 -2946.016126 0.068741 BFGS: 22 10:54:02 -2946.018936 0.068108 BFGS: 23 10:54:03 -2946.020828 0.066916 BFGS: 24 10:54:03 -2946.025072 0.064960 BFGS: 25 10:54:04 -2946.025264 0.062338 BFGS: 26 10:54:04 -2946.025619 0.059677 BFGS: 27 10:54:04 -2946.029114 0.057840 BFGS: 28 10:54:05 -2946.029611 0.056719 BFGS: 29 10:54:05 -2946.031694 0.055486 BFGS: 30 10:54:05 -2946.035213 0.053553 BFGS: 31 10:54:06 -2946.036436 0.050969 BFGS: 32 10:54:06 -2946.039123 0.048434 BFGS: 33 10:54:06 -2946.037273 0.046365 BFGS: 34 10:54:07 -2946.040837 0.044131 BFGS: 35 10:54:08 -2946.044853 0.048171 BFGS: 36 10:54:09 -2946.046425 0.044737 BFGS: 37 10:54:09 -2946.049253 0.045086 BFGS: 38 10:54:10 -2946.053765 0.051133 BFGS: 39 10:54:10 -2946.057151 0.046710 BFGS: 40 10:54:11 -2946.059864 0.035057 BFGS: 41 10:54:11 -2946.059357 0.034644 BFGS: 42 10:54:12 -2946.062418 0.034197 BFGS: 43 10:54:12 -2946.062330 0.033505 BFGS: 44 10:54:13 -2946.062845 0.036478 BFGS: 45 10:54:13 -2946.065502 0.040268 BFGS: 46 10:54:13 -2946.068682 0.034057 BFGS: 47 10:54:14 -2946.071281 0.025132 BFGS: 48 10:54:14 -2946.073011 0.019477 BFGS: 49 10:54:15 -2946.073147 0.018813 BFGS: 50 10:54:15 -2946.073649 0.018891 BFGS: 51 10:54:16 -2946.074626 0.019095 BFGS: 52 10:54:16 -2946.075426 0.019308 BFGS: 53 10:54:16 -2946.070044 0.019450 BFGS: 54 10:54:17 -2946.070865 0.020016 BFGS: 55 10:54:17 -2946.069931 0.020350 BFGS: 56 10:54:18 -2946.070823 0.021669 BFGS: 57 10:54:19 -2946.071890 0.023038 BFGS: 58 10:54:20 -2946.072788 0.019487 BFGS: 59 10:54:20 -2946.073696 0.020272 BFGS: 60 10:54:21 -2946.072582 0.023630 BFGS: 61 10:54:21 -2946.074543 0.024377 BFGS: 62 10:54:22 -2946.075403 0.022325 BFGS: 63 10:54:23 -2946.076918 0.024268 BFGS: 64 10:54:25 -2946.077939 0.023609 BFGS: 65 10:54:26 -2946.076617 0.017775 BFGS: 66 10:54:27 -2946.077244 0.016764 BFGS: 67 10:54:28 -2946.078065 0.016141 BFGS: 68 10:54:28 -2946.072421 0.016364 BFGS: 69 10:54:29 -2946.069732 0.016875 BFGS: 70 10:54:30 -2946.069765 0.019086 BFGS: 71 10:54:31 -2946.071088 0.022060 BFGS: 72 10:54:32 -2946.076364 0.020675 BFGS: 73 10:54:32 -2946.077421 0.019273 BFGS: 74 10:54:32 -2946.077901 0.021381 BFGS: 75 10:54:33 -2946.073738 0.024862 BFGS: 76 10:54:33 -2946.074746 0.027995 BFGS: 77 10:54:34 -2946.075213 0.029591 BFGS: 78 10:54:34 -2946.077108 0.030221 BFGS: 79 10:54:34 -2946.076759 0.030270 BFGS: 80 10:54:35 -2946.077467 0.029925 BFGS: 81 10:54:35 -2946.076970 0.029323 BFGS: 82 10:54:35 -2946.077009 0.028626 BFGS: 83 10:54:36 -2946.077686 0.027886 BFGS: 84 10:54:36 -2946.076840 0.027348 BFGS: 85 10:54:37 -2946.077509 0.027212 BFGS: 86 10:54:37 -2946.077066 0.027205 BFGS: 87 10:54:38 -2946.077221 0.027197 BFGS: 88 10:54:38 -2946.077973 0.027003 BFGS: 89 10:54:39 -2946.077738 0.026408 BFGS: 90 10:54:39 -2946.078595 0.025413 BFGS: 91 10:54:40 -2946.078904 0.024178 BFGS: 92 10:54:40 -2946.079429 0.023082 BFGS: 93 10:54:40 -2946.080560 0.024221 BFGS: 94 10:54:41 -2946.083014 0.028440 BFGS: 95 10:54:41 -2946.083977 0.031045 BFGS: 96 10:54:42 -2946.084428 0.032738 BFGS: 97 10:54:43 -2946.085420 0.033918 BFGS: 98 10:54:44 -2946.086919 0.034800 BFGS: 99 10:54:44 -2946.088104 0.035500 BFGS: 100 10:54:45 -2946.087551 0.036079 BFGS: 101 10:54:46 -2946.082021 0.036581 BFGS: 102 10:54:46 -2946.081650 0.037009 BFGS: 103 10:54:46 -2946.089382 0.037386 BFGS: 104 10:54:47 -2946.090244 0.037764 BFGS: 105 10:54:47 -2946.093086 0.038037 BFGS: 106 10:54:48 -2946.095693 0.038354 BFGS: 107 10:54:48 -2946.096433 0.038640 BFGS: 108 10:54:49 -2946.098096 0.038874 BFGS: 109 10:54:49 -2946.098994 0.039060 BFGS: 110 10:54:50 -2946.101788 0.039203 BFGS: 111 10:54:50 -2946.102934 0.039396 BFGS: 112 10:54:51 -2946.104154 0.039536 BFGS: 113 10:54:51 -2946.104568 0.039659 BFGS: 114 10:54:51 -2946.106242 0.039767 BFGS: 115 10:54:52 -2946.113597 0.039852 BFGS: 116 10:54:53 -2946.114848 0.039980 BFGS: 117 10:54:53 -2946.116025 0.040063 BFGS: 118 10:54:53 -2946.117276 0.040127 BFGS: 119 10:54:54 -2946.118427 0.040273 BFGS: 120 10:54:54 -2946.121224 0.040407 BFGS: 121 10:54:55 -2946.122239 0.040533 BFGS: 122 10:54:55 -2946.123484 0.040732 BFGS: 123 10:54:56 -2946.124753 0.041085 BFGS: 124 10:54:57 -2946.119897 0.041422 BFGS: 125 10:54:57 -2946.121153 0.041715 BFGS: 126 10:54:57 -2946.122422 0.042038 BFGS: 127 10:54:58 -2946.123670 0.042317 BFGS: 128 10:54:58 -2946.125158 0.042585 BFGS: 129 10:54:59 -2946.126281 0.042831 BFGS: 130 10:54:59 -2946.127618 0.043065 BFGS: 131 10:54:59 -2946.128629 0.043284 BFGS: 132 10:55:00 -2946.129353 0.043495 BFGS: 133 10:55:00 -2946.131017 0.043664 BFGS: 134 10:55:00 -2946.132633 0.043845 BFGS: 135 10:55:01 -2946.133801 0.044010 BFGS: 136 10:55:02 -2946.134791 0.044159 BFGS: 137 10:55:02 -2946.137838 0.044273 BFGS: 138 10:55:03 -2946.139006 0.044406 BFGS: 139 10:55:03 -2946.142050 0.044594 BFGS: 140 10:55:04 -2946.143330 0.044661 BFGS: 141 10:55:04 -2946.144485 0.044772 BFGS: 142 10:55:05 -2946.145704 0.044858 BFGS: 143 10:55:05 -2946.146640 0.044941 BFGS: 144 10:55:06 -2946.147817 0.045013 BFGS: 145 10:55:06 -2946.148540 0.045086 BFGS: 146 10:55:06 -2946.150383 0.045120 BFGS: 147 10:55:07 -2946.151501 0.045175 BFGS: 148 10:55:07 -2946.155723 0.045213 BFGS: 149 10:55:07 -2946.156561 0.045256 BFGS: 150 10:55:07 -2946.157724 0.045280 BFGS: 151 10:55:08 -2946.159268 0.045286 BFGS: 152 10:55:08 -2946.160758 0.045309 BFGS: 153 10:55:08 -2946.161897 0.045314 BFGS: 154 10:55:08 -2946.163064 0.045313 BFGS: 155 10:55:09 -2946.164301 0.045306 BFGS: 156 10:55:09 -2946.165603 0.045289 BFGS: 157 10:55:10 -2946.166669 0.045267 BFGS: 158 10:55:10 -2946.161778 0.045241 BFGS: 159 10:55:10 -2946.162904 0.045189 BFGS: 160 10:55:10 -2946.164175 0.045147 BFGS: 161 10:55:11 -2946.165356 0.045102 BFGS: 162 10:55:11 -2946.166520 0.045062 BFGS: 163 10:55:12 -2946.169735 0.044992 BFGS: 164 10:55:12 -2946.171061 0.044932 BFGS: 165 10:55:13 -2946.173839 0.044857 BFGS: 166 10:55:13 -2946.174959 0.044808 BFGS: 167 10:55:13 -2946.175626 0.044756 BFGS: 168 10:55:13 -2946.180429 0.044669 BFGS: 169 10:55:14 -2946.181674 0.044599 BFGS: 170 10:55:14 -2946.182943 0.044513 BFGS: 171 10:55:14 -2946.183632 0.044442 BFGS: 172 10:55:15 -2946.186539 0.044293 BFGS: 173 10:55:15 -2946.187524 0.044228 BFGS: 174 10:55:15 -2946.188799 0.044144 BFGS: 175 10:55:16 -2946.188251 0.044049 BFGS: 176 10:55:16 -2946.188895 0.043938 BFGS: 177 10:55:16 -2946.188741 0.043846 BFGS: 178 10:55:16 -2946.189743 0.043717 BFGS: 179 10:55:17 -2946.190526 0.043597 BFGS: 180 10:55:17 -2946.191168 0.043484 BFGS: 181 10:55:18 -2946.192672 0.043378 BFGS: 182 10:55:18 -2946.193847 0.043271 BFGS: 183 10:55:18 -2946.194707 0.043156 BFGS: 184 10:55:19 -2946.195714 0.043033 BFGS: 185 10:55:19 -2946.196920 0.042907 BFGS: 186 10:55:19 -2946.201287 0.042775 BFGS: 187 10:55:20 -2946.202523 0.042641 BFGS: 188 10:55:20 -2946.203241 0.042522 BFGS: 189 10:55:20 -2946.204752 0.042374 BFGS: 190 10:55:21 -2946.205627 0.042242 BFGS: 191 10:55:21 -2946.206876 0.042098 BFGS: 192 10:55:21 -2946.208098 0.041949 BFGS: 193 10:55:22 -2946.209030 0.041800 BFGS: 194 10:55:22 -2946.210570 0.041631 BFGS: 195 10:55:22 -2946.211699 0.041475 BFGS: 196 10:55:22 -2946.206563 0.041344 BFGS: 197 10:55:23 -2946.207704 0.041107 BFGS: 198 10:55:23 -2946.208653 0.040959 BFGS: 199 10:55:23 -2946.211213 0.040786 BFGS: 200 10:55:24 -2946.212240 0.040610 BFGS: 201 10:55:24 -2946.212762 0.040439 BFGS: 202 10:55:24 -2946.214004 0.040280 BFGS: 203 10:55:25 -2946.215094 0.040064 BFGS: 204 10:55:25 -2946.215989 0.039893 BFGS: 205 10:55:25 -2946.216898 0.039698 BFGS: 206 10:55:25 -2946.219467 0.039505 BFGS: 207 10:55:26 -2946.220711 0.039314 BFGS: 208 10:55:26 -2946.222110 0.039109 BFGS: 209 10:55:26 -2946.221054 0.038908 BFGS: 210 10:55:27 -2946.222606 0.038689 BFGS: 211 10:55:27 -2946.223558 0.038479 BFGS: 212 10:55:28 -2946.224404 0.038263 BFGS: 213 10:55:28 -2946.227078 0.038043 BFGS: 214 10:55:28 -2946.231460 0.037796 BFGS: 215 10:55:29 -2946.230322 0.037584 BFGS: 216 10:55:29 -2946.231030 0.037362 BFGS: 217 10:55:29 -2946.232258 0.037144 BFGS: 218 10:55:30 -2946.233182 0.036924 BFGS: 219 10:55:30 -2946.235280 0.036700 BFGS: 220 10:55:30 -2946.236543 0.036452 BFGS: 221 10:55:31 -2946.237184 0.036237 BFGS: 222 10:55:31 -2946.239728 0.035997 BFGS: 223 10:55:31 -2946.241007 0.035752 BFGS: 224 10:55:32 -2946.241453 0.035520 BFGS: 225 10:55:32 -2946.240629 0.035269 BFGS: 226 10:55:32 -2946.247656 0.035109 BFGS: 227 10:55:32 -2946.248905 0.034797 BFGS: 228 10:55:33 -2946.249609 0.034534 BFGS: 229 10:55:33 -2946.249865 0.034271 BFGS: 230 10:55:33 -2946.252786 0.034065 BFGS: 231 10:55:34 -2946.253104 0.033757 BFGS: 232 10:55:34 -2946.252103 0.033495 BFGS: 233 10:55:34 -2946.253412 0.033215 BFGS: 234 10:55:34 -2946.254486 0.032946 BFGS: 235 10:55:35 -2946.255464 0.032662 BFGS: 236 10:55:35 -2946.256199 0.032379 BFGS: 237 10:55:35 -2946.257265 0.032089 BFGS: 238 10:55:36 -2946.259812 0.031795 BFGS: 239 10:55:36 -2946.260498 0.031481 BFGS: 240 10:55:36 -2946.260641 0.031202 BFGS: 241 10:55:37 -2946.263396 0.030893 BFGS: 242 10:55:37 -2946.262519 0.030599 BFGS: 243 10:55:37 -2946.263202 0.030286 BFGS: 244 10:55:38 -2946.263983 0.029978 BFGS: 245 10:55:38 -2946.264667 0.029658 BFGS: 246 10:55:38 -2946.264747 0.029339 BFGS: 247 10:55:39 -2946.266015 0.029008 BFGS: 248 10:55:39 -2946.266722 0.028677 BFGS: 249 10:55:40 -2946.268880 0.028362 BFGS: 250 10:55:40 -2946.269717 0.028001 BFGS: 251 10:55:40 -2946.270449 0.027659 BFGS: 252 10:55:41 -2946.271035 0.027308 BFGS: 253 10:55:41 -2946.271793 0.026957 BFGS: 254 10:55:41 -2946.274020 0.026599 BFGS: 255 10:55:41 -2946.274683 0.026227 BFGS: 256 10:55:42 -2946.276487 0.025846 BFGS: 257 10:55:42 -2946.277674 0.025491 BFGS: 258 10:55:42 -2946.278213 0.025130 BFGS: 259 10:55:43 -2946.278833 0.024760 BFGS: 260 10:55:43 -2946.280987 0.024386 BFGS: 261 10:55:43 -2946.281439 0.023989 BFGS: 262 10:55:44 -2946.283871 0.023620 BFGS: 263 10:55:44 -2946.284436 0.023239 BFGS: 264 10:55:44 -2946.284846 0.022859 BFGS: 265 10:55:44 -2946.285301 0.022465 BFGS: 266 10:55:44 -2946.285796 0.022068 BFGS: 267 10:55:45 -2946.286126 0.021663 BFGS: 268 10:55:45 -2946.286600 0.021253 BFGS: 269 10:55:45 -2946.287091 0.020837 BFGS: 270 10:55:45 -2946.287581 0.020413 BFGS: 271 10:55:46 -2946.288098 0.019984 BFGS: 272 10:55:46 -2946.288545 0.019548 BFGS: 273 10:55:46 -2946.288958 0.019105 BFGS: 274 10:55:47 -2946.288785 0.018656 BFGS: 275 10:55:47 -2946.289467 0.018201 BFGS: 276 10:55:47 -2946.296035 0.017742 BFGS: 277 10:55:47 -2946.302018 0.017285 BFGS: 278 10:55:48 -2946.302868 0.016850 BFGS: 279 10:55:48 -2946.303342 0.016367 BFGS: 280 10:55:48 -2946.303687 0.015902 BFGS: 281 10:55:49 -2946.302134 0.015424 BFGS: 282 10:55:49 -2946.302352 0.014935 BFGS: 283 10:55:49 -2946.302752 0.014449 BFGS: 284 10:55:49 -2946.303085 0.013951 BFGS: 285 10:55:50 -2946.304963 0.013448 BFGS: 286 10:55:50 -2946.312499 0.012966 BFGS: 287 10:55:50 -2946.313254 0.012410 BFGS: 288 10:55:51 -2946.313523 0.011931 BFGS: 289 10:55:51 -2946.313941 0.011416 BFGS: 290 10:55:51 -2946.314345 0.010908 BFGS: 291 10:55:52 -2946.314488 0.010387 BFGS: 292 10:55:52 -2946.323794 0.009794 BFGS: 293 10:55:52 -2946.324499 0.009258 BFGS: 294 10:55:53 -2946.323134 0.008757 BFGS: 295 10:55:53 -2946.323282 0.008215 BFGS: 296 10:55:53 -2946.330628 0.007638 BFGS: 297 10:55:54 -2946.329100 0.007047 BFGS: 298 10:55:54 -2946.329849 0.006597 BFGS: 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BFGS: 9982 11:14:47 -2946.329708 0.000041 BFGS: 9983 11:14:47 -2946.330316 0.000001 BFGS: 9984 11:14:47 -2946.330305 0.000001 BFGS: 9985 11:14:47 -2946.330306 0.000001 BFGS: 9986 11:14:47 -2946.330310 0.000001 BFGS: 9987 11:14:47 -2946.330303 0.000001 BFGS: 9988 11:14:47 -2946.330308 0.000001 BFGS: 9989 11:14:47 -2946.330307 0.000001 BFGS: 9990 11:14:47 -2946.330315 0.000001 BFGS: 9991 11:14:48 -2946.330305 0.000001 BFGS: 9992 11:14:48 -2946.330307 0.000001 BFGS: 9993 11:14:48 -2946.330307 0.000001 BFGS: 9994 11:14:48 -2946.330304 0.000001 BFGS: 9995 11:14:48 -2946.330309 0.000001 BFGS: 9996 11:14:48 -2946.330304 0.000001 BFGS: 9997 11:14:48 -2946.330306 0.000001 BFGS: 9998 11:14:48 -2946.330307 0.000001 BFGS: 9999 11:14:48 -2946.330316 0.000001 BFGS: 10000 11:14:48 -2946.330307 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.50406062582864e-07 eV/Angstrom Maximum stress component: 1.3845663354869126e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.45772152 0.27803782 0.39784673] [0.72196218 0.1796837 0.39784673] [0.8203163 0.54227848 0.39784673] [0.12438819 0.61137115 0.73118006] [0.38862885 0.51301704 0.73118006] [0.48698296 0.87561181 0.73118006] [0.79105485 0.94470448 0.06451339] [0.05529552 0.84635037 0.06451339] [0.15364963 0.20894515 0.06451339] [0.54227848 0.72196218 0.60215327] [0.27803782 0.8203163 0.60215327] [0.1796837 0.45772152 0.60215327] [0.20894515 0.05529552 0.93548661] [0.94470448 0.15364963 0.93548661] [0.84635037 0.79105485 0.93548661] [0.87561181 0.38862885 0.26881994] [0.61137115 0.48698296 0.26881994] [0.51301704 0.12438819 0.26881994] [0.25910833 0.07837449 0.48090111] [0.92162551 0.18073384 0.48090111] [0.81926616 0.74089167 0.48090111] [0.925775 0.41170782 0.81423444] [0.58829218 0.51406717 0.81423444] [0.48593283 0.074225 0.81423444] [0.59244167 0.74504116 0.14756777] [0.25495884 0.84740051 0.14756777] [0.15259949 0.40755833 0.14756777] [0.74089167 0.92162551 0.51909889] [0.07837449 0.81926616 0.51909889] [0.18073384 0.25910833 0.51909889] [0.40755833 0.25495884 0.85243223] [0.74504116 0.15259949 0.85243223] [0.84740051 0.59244167 0.85243223] [0.074225 0.58829218 0.18576556] [0.41170782 0.48593283 0.18576556] [0.51406717 0.925775 0.18576556] [0.88184928 0.95863404 0.85945613] [0.04136596 0.92321523 0.85945613] [0.07678477 0.11815072 0.85945613] [0.54851594 0.29196738 0.19278947] [0.70803262 0.25654857 0.19278947] [0.74345143 0.45148406 0.19278947] [0.21518261 0.62530071 0.5261228 ] [0.37469929 0.5898819 0.5261228 ] [0.4101181 0.78481739 0.5261228 ] [0.11815072 0.04136596 0.14054387] [0.95863404 0.07678477 0.14054387] [0.92321523 0.88184928 0.14054387] [0.78481739 0.37469929 0.4738772 ] [0.62530071 0.4101181 0.4738772 ] [0.5898819 0.21518261 0.4738772 ] [0.45148406 0.70803262 0.80721053] [0.29196738 0.74345143 0.80721053] [0.25654857 0.54851594 0.80721053] [0.37350331 0.03883013 0.38422336] [0.96116987 0.33467318 0.38422336] [0.66532682 0.62649669 0.38422336] [0.04016998 0.37216346 0.7175567 ] [0.62783654 0.66800652 0.7175567 ] [0.33199348 0.95983002 0.7175567 ] [0.70683665 0.7054968 0.05089003] [0.2945032 0.00133985 0.05089003] [0.99866015 0.29316335 0.05089003] [0.62649669 0.96116987 0.61577664] [0.03883013 0.66532682 0.61577664] [0.33467318 0.37350331 0.61577664] [0.29316335 0.2945032 0.94910997] [0.7054968 0.99866015 0.94910997] [0.00133985 0.70683665 0.94910997] [0.95983002 0.62783654 0.2824433 ] [0.37216346 0.33199348 0.2824433 ] [0.66800652 0.04016998 0.2824433 ] [0.24529929 0.1599868 0.60553797] [0.8400132 0.08531249 0.60553797] [0.91468751 0.75470071 0.60553797] [0.91196596 0.49332013 0.93887131] [0.50667987 0.41864582 0.93887131] [0.58135418 0.08803404 0.93887131] [0.57863262 0.82665347 0.27220464] [0.17334653 0.75197916 0.27220464] [0.24802084 0.42136738 0.27220464] [0.75470071 0.8400132 0.39446203] [0.1599868 0.91468751 0.39446203] [0.08531249 0.24529929 0.39446203] [0.42136738 0.17334653 0.72779536] [0.82665347 0.24802084 0.72779536] [0.75197916 0.57863262 0.72779536] [0.08803404 0.50667987 0.06112869] [0.49332013 0.58135418 0.06112869] [0.41864582 0.91196596 0.06112869] [0.30010454 0.32606874 0.40644173] [0.67393126 0.9740358 0.40644173] [0.0259642 0.69989546 0.40644173] [0.9667712 0.65940207 0.73977507] [0.34059793 0.30736913 0.73977507] [0.69263087 0.0332288 0.73977507] [0.63343787 0.99273541 0.0731084 ] [0.00726459 0.64070246 0.0731084 ] [0.35929754 0.36656213 0.0731084 ] [0.69989546 0.67393126 0.59355827] [0.32606874 0.0259642 0.59355827] [0.9740358 0.30010454 0.59355827] [0.36656213 0.00726459 0.9268916 ] [0.99273541 0.35929754 0.9268916 ] [0.64070246 0.63343787 0.9268916 ] [0.0332288 0.34059793 0.26022493] [0.65940207 0.69263087 0.26022493] [0.30736913 0.9667712 0.26022493] [0.43488099 0.23390435 0.53487415] [0.76609565 0.20097663 0.53487415] [0.79902337 0.56511901 0.53487415] [0.10154765 0.56723769 0.86820748] [0.43276231 0.53430997 0.86820748] [0.46569003 0.89845235 0.86820748] [0.76821432 0.90057102 0.20154081] [0.09942898 0.8676433 0.20154081] [0.1323567 0.23178568 0.20154081] [0.56511901 0.76609565 0.46512585] [0.23390435 0.79902337 0.46512585] [0.20097663 0.43488099 0.46512585] [0.23178568 0.09942898 0.79845919] [0.90057102 0.1323567 0.79845919] [0.8676433 0.76821432 0.79845919] [0.89845235 0.43276231 0.13179252] [0.56723769 0.46569003 0.13179252] [0.53430997 0.10154765 0.13179252] [0.26408471 0.1363609 0.3506017 ] [0.8636391 0.12772382 0.3506017 ] [0.87227618 0.73591529 0.3506017 ] [0.93075138 0.46969423 0.68393504] [0.53030577 0.46105715 0.68393504] [0.53894285 0.06924862 0.68393504] [0.59741805 0.80302756 0.01726837] [0.19697244 0.79439048 0.01726837] [0.20560952 0.40258195 0.01726837] [0.73591529 0.8636391 0.6493983 ] [0.1363609 0.87227618 0.6493983 ] [0.12772382 0.26408471 0.6493983 ] [0.40258195 0.19697244 0.98273163] [0.80302756 0.20560952 0.98273163] [0.79439048 0.59741805 0.98273163] [0.06924862 0.53030577 0.31606496] [0.46969423 0.53894285 0.31606496] [0.46105715 0.93075138 0.31606496] [0.52410282 0.28367057 0.47039031] [0.71632943 0.24043225 0.47039031] [0.75956775 0.47589718 0.47039031] [0.19076949 0.61700391 0.80372365] [0.38299609 0.57376558 0.80372365] [0.42623442 0.80923051 0.80372365] [0.85743615 0.95033724 0.13705698] [0.04966276 0.90709891 0.13705698] [0.09290109 0.14256385 0.13705698] [0.47589718 0.71632943 0.52960969] [0.28367057 0.75956775 0.52960969] [0.24043225 0.52410282 0.52960969] [0.14256385 0.04966276 0.86294302] [0.95033724 0.09290109 0.86294302] [0.90709891 0.85743615 0.86294302] [0.80923051 0.38299609 0.19627635] [0.61700391 0.42623442 0.19627635] [0.57376558 0.19076949 0.19627635] [0.25987566 0.03975024 0.40006148] [0.96024976 0.22012542 0.40006148] [0.77987458 0.74012434 0.40006148] [0.92654233 0.37308357 0.73339482] [0.62691643 0.55345876 0.73339482] [0.44654124 0.07345767 0.73339482] [0.59320899 0.7064169 0.06672815] [0.2935831 0.88679209 0.06672815] [0.11320791 0.40679101 0.06672815] [0.74012434 0.96024976 0.59993852] [0.03975024 0.77987458 0.59993852] [0.22012542 0.25987566 0.59993852] [0.40679101 0.2935831 0.93327185] [0.7064169 0.11320791 0.93327185] [0.88679209 0.59320899 0.93327185] [0.07345767 0.62691643 0.26660518] [0.37308357 0.44654124 0.26660518] [0.55345876 0.92654233 0.26660518] [0.31886869 0.12575098 0.55683907] [0.87424902 0.19311771 0.55683907] [0.80688229 0.68113131 0.55683907] [0.98553536 0.45908432 0.8901724 ] [0.54091568 0.52645104 0.8901724 ] [0.47354896 0.01446464 0.8901724 ] [0.65220202 0.79241765 0.22350573] [0.20758235 0.85978437 0.22350573] [0.14021563 0.34779798 0.22350573] [0.68113131 0.87424902 0.44316093] [0.12575098 0.80688229 0.44316093] [0.19311771 0.31886869 0.44316093] [0.34779798 0.20758235 0.77649427] [0.79241765 0.14021563 0.77649427] [0.85978437 0.65220202 0.77649427] [0.01446464 0.54091568 0.1098276 ] [0.45908432 0.47354896 0.1098276 ] [0.52645104 0.98553536 0.1098276 ] [0.3509248 0.26737006 0.35687547] [0.73262994 0.08355475 0.35687547] [0.91644525 0.6490752 0.35687547] [0.01759147 0.60070339 0.69020881] [0.39929661 0.41688808 0.69020881] [0.58311192 0.98240853 0.69020881] [0.68425814 0.93403672 0.02354214] [0.06596328 0.75022141 0.02354214] [0.24977859 0.31574186 0.02354214] [0.6490752 0.73262994 0.64312453] [0.26737006 0.91644525 0.64312453] [0.08355475 0.3509248 0.64312453] [0.31574186 0.06596328 0.97645786] [0.93403672 0.24977859 0.97645786] [0.75022141 0.68425814 0.97645786] [0.98240853 0.39929661 0.30979119] [0.60070339 0.58311192 0.30979119] [0.41688808 0.01759147 0.30979119]] cellpar = Cell([[14.059293606673902, 6.400209443971339e-12, 2.0766018977238814e-16], [-7.029646803342464, 12.175705422640544, 4.954538061172522e-16], [3.011331458537512e-15, 1.8938762502886223e-15, 18.792808658112452]]) forces = [[ 3.10219933e-07 1.50542063e-07 2.31764770e-07] [-2.85483218e-07 1.93387311e-07 2.31764770e-07] [-2.47367150e-08 -3.43929374e-07 2.31764770e-07] [ 3.10219933e-07 1.50542063e-07 2.31764770e-07] [-2.85483218e-07 1.93387311e-07 2.31764770e-07] [-2.47367150e-08 -3.43929374e-07 2.31764770e-07] [ 3.10219933e-07 1.50542063e-07 2.31764770e-07] [-2.85483218e-07 1.93387311e-07 2.31764770e-07] [-2.47367150e-08 -3.43929374e-07 2.31764770e-07] [-3.10219933e-07 -1.50542063e-07 -2.31764770e-07] [ 2.85483218e-07 -1.93387311e-07 -2.31764770e-07] [ 2.47367150e-08 3.43929374e-07 -2.31764770e-07] [-3.10219933e-07 -1.50542063e-07 -2.31764770e-07] [ 2.85483218e-07 -1.93387311e-07 -2.31764770e-07] [ 2.47367150e-08 3.43929374e-07 -2.31764770e-07] [-3.10219933e-07 -1.50542063e-07 -2.31764770e-07] [ 2.85483218e-07 -1.93387311e-07 -2.31764770e-07] [ 2.47367150e-08 3.43929374e-07 -2.31764770e-07] [-6.74375493e-07 1.34306072e-08 -8.53947486e-08] [ 3.25556499e-07 -5.90741612e-07 -8.53947486e-08] [ 3.48818994e-07 5.77311005e-07 -8.53947486e-08] [-6.74375493e-07 1.34306072e-08 -8.53947486e-08] [ 3.25556499e-07 -5.90741612e-07 -8.53947486e-08] [ 3.48818994e-07 5.77311005e-07 -8.53947486e-08] [-6.74375493e-07 1.34306072e-08 -8.53947486e-08] [ 3.25556499e-07 -5.90741612e-07 -8.53947486e-08] [ 3.48818994e-07 5.77311005e-07 -8.53947486e-08] [ 6.74375493e-07 -1.34306072e-08 8.53947486e-08] [-3.25556499e-07 5.90741612e-07 8.53947486e-08] [-3.48818994e-07 -5.77311005e-07 8.53947486e-08] [ 6.74375493e-07 -1.34306072e-08 8.53947486e-08] [-3.25556499e-07 5.90741612e-07 8.53947486e-08] [-3.48818994e-07 -5.77311005e-07 8.53947486e-08] [ 6.74375493e-07 -1.34306072e-08 8.53947486e-08] [-3.25556499e-07 5.90741612e-07 8.53947486e-08] [-3.48818994e-07 -5.77311005e-07 8.53947486e-08] [ 2.45827572e-07 -1.18262494e-07 -2.38770429e-08] [-2.04954618e-08 2.72024170e-07 -2.38770429e-08] [-2.25332110e-07 -1.53761675e-07 -2.38770429e-08] [ 2.45827572e-07 -1.18262494e-07 -2.38770429e-08] [-2.04954618e-08 2.72024170e-07 -2.38770429e-08] [-2.25332110e-07 -1.53761675e-07 -2.38770429e-08] [ 2.45827572e-07 -1.18262494e-07 -2.38770429e-08] [-2.04954618e-08 2.72024170e-07 -2.38770429e-08] [-2.25332110e-07 -1.53761675e-07 -2.38770429e-08] [-2.45827572e-07 1.18262494e-07 2.38770429e-08] [ 2.04954618e-08 -2.72024170e-07 2.38770429e-08] [ 2.25332110e-07 1.53761675e-07 2.38770429e-08] [-2.45827572e-07 1.18262494e-07 2.38770429e-08] [ 2.04954618e-08 -2.72024170e-07 2.38770429e-08] [ 2.25332110e-07 1.53761675e-07 2.38770429e-08] [-2.45827572e-07 1.18262494e-07 2.38770429e-08] [ 2.04954618e-08 -2.72024170e-07 2.38770429e-08] [ 2.25332110e-07 1.53761675e-07 2.38770429e-08] [ 7.54562860e-08 3.59505546e-08 -1.25238879e-07] [-6.88622366e-08 4.73717832e-08 -1.25238879e-07] [-6.59404942e-09 -8.33223378e-08 -1.25238879e-07] [ 7.54562860e-08 3.59505546e-08 -1.25238879e-07] [-6.88622366e-08 4.73717832e-08 -1.25238879e-07] [-6.59404942e-09 -8.33223378e-08 -1.25238879e-07] [ 7.54562860e-08 3.59505546e-08 -1.25238879e-07] [-6.88622366e-08 4.73717832e-08 -1.25238879e-07] [-6.59404942e-09 -8.33223378e-08 -1.25238879e-07] [-7.54562860e-08 -3.59505546e-08 1.25238879e-07] [ 6.88622366e-08 -4.73717832e-08 1.25238879e-07] [ 6.59404942e-09 8.33223378e-08 1.25238879e-07] [-7.54562860e-08 -3.59505546e-08 1.25238879e-07] [ 6.88622366e-08 -4.73717832e-08 1.25238879e-07] [ 6.59404942e-09 8.33223378e-08 1.25238879e-07] [-7.54562860e-08 -3.59505546e-08 1.25238879e-07] [ 6.88622366e-08 -4.73717832e-08 1.25238879e-07] [ 6.59404942e-09 8.33223378e-08 1.25238879e-07] [-4.98704073e-07 -2.78753726e-07 -1.99755602e-07] [ 4.90759844e-07 -2.92513534e-07 -1.99755602e-07] [ 7.94422873e-09 5.71267259e-07 -1.99755602e-07] [-4.98704073e-07 -2.78753726e-07 -1.99755602e-07] [ 4.90759844e-07 -2.92513534e-07 -1.99755602e-07] [ 7.94422873e-09 5.71267259e-07 -1.99755602e-07] [-4.98704073e-07 -2.78753726e-07 -1.99755602e-07] [ 4.90759844e-07 -2.92513534e-07 -1.99755602e-07] [ 7.94422873e-09 5.71267259e-07 -1.99755602e-07] [ 4.98704073e-07 2.78753726e-07 1.99755602e-07] [-4.90759844e-07 2.92513534e-07 1.99755602e-07] [-7.94422873e-09 -5.71267259e-07 1.99755602e-07] [ 4.98704073e-07 2.78753726e-07 1.99755602e-07] [-4.90759844e-07 2.92513534e-07 1.99755602e-07] [-7.94422873e-09 -5.71267259e-07 1.99755602e-07] [ 4.98704073e-07 2.78753726e-07 1.99755602e-07] [-4.90759844e-07 2.92513534e-07 1.99755602e-07] [-7.94422873e-09 -5.71267259e-07 1.99755602e-07] [ 2.92624434e-07 -1.28989230e-07 -5.15476730e-08] [-3.46042669e-08 3.17914808e-07 -5.15476730e-08] [-2.58020167e-07 -1.88925578e-07 -5.15476730e-08] [ 2.92624434e-07 -1.28989230e-07 -5.15476730e-08] [-3.46042669e-08 3.17914808e-07 -5.15476730e-08] [-2.58020167e-07 -1.88925578e-07 -5.15476730e-08] [ 2.92624434e-07 -1.28989230e-07 -5.15476730e-08] [-3.46042669e-08 3.17914808e-07 -5.15476730e-08] [-2.58020167e-07 -1.88925578e-07 -5.15476730e-08] [-2.92624434e-07 1.28989230e-07 5.15476730e-08] [ 3.46042669e-08 -3.17914808e-07 5.15476730e-08] [ 2.58020167e-07 1.88925578e-07 5.15476730e-08] [-2.92624434e-07 1.28989230e-07 5.15476730e-08] [ 3.46042669e-08 -3.17914808e-07 5.15476730e-08] [ 2.58020167e-07 1.88925578e-07 5.15476730e-08] [-2.92624434e-07 1.28989230e-07 5.15476730e-08] [ 3.46042669e-08 -3.17914808e-07 5.15476730e-08] [ 2.58020167e-07 1.88925578e-07 5.15476730e-08] [-4.93609067e-08 3.49330245e-07 7.86588935e-08] [-2.77848413e-07 -2.17412922e-07 7.86588935e-08] [ 3.27209320e-07 -1.31917323e-07 7.86588935e-08] [-4.93609067e-08 3.49330245e-07 7.86588935e-08] [-2.77848413e-07 -2.17412922e-07 7.86588935e-08] [ 3.27209320e-07 -1.31917323e-07 7.86588935e-08] [-4.93609067e-08 3.49330245e-07 7.86588935e-08] [-2.77848413e-07 -2.17412922e-07 7.86588935e-08] [ 3.27209320e-07 -1.31917323e-07 7.86588935e-08] [ 4.93609067e-08 -3.49330245e-07 -7.86588935e-08] [ 2.77848413e-07 2.17412922e-07 -7.86588935e-08] [-3.27209320e-07 1.31917323e-07 -7.86588935e-08] [ 4.93609067e-08 -3.49330245e-07 -7.86588935e-08] [ 2.77848413e-07 2.17412922e-07 -7.86588935e-08] [-3.27209320e-07 1.31917323e-07 -7.86588935e-08] [ 4.93609067e-08 -3.49330245e-07 -7.86588935e-08] [ 2.77848413e-07 2.17412922e-07 -7.86588935e-08] [-3.27209320e-07 1.31917323e-07 -7.86588935e-08] [-2.44916944e-07 4.66487777e-08 -2.62253219e-08] [ 8.20594452e-08 -2.35428684e-07 -2.62253219e-08] [ 1.62857498e-07 1.88779906e-07 -2.62253219e-08] [-2.44916944e-07 4.66487777e-08 -2.62253219e-08] [ 8.20594452e-08 -2.35428684e-07 -2.62253219e-08] [ 1.62857498e-07 1.88779906e-07 -2.62253219e-08] [-2.44916944e-07 4.66487777e-08 -2.62253219e-08] [ 8.20594452e-08 -2.35428684e-07 -2.62253219e-08] [ 1.62857498e-07 1.88779906e-07 -2.62253219e-08] [ 2.44916944e-07 -4.66487777e-08 2.62253219e-08] [-8.20594452e-08 2.35428684e-07 2.62253219e-08] [-1.62857498e-07 -1.88779906e-07 2.62253219e-08] [ 2.44916944e-07 -4.66487777e-08 2.62253219e-08] [-8.20594452e-08 2.35428684e-07 2.62253219e-08] [-1.62857498e-07 -1.88779906e-07 2.62253219e-08] [ 2.44916944e-07 -4.66487777e-08 2.62253219e-08] [-8.20594452e-08 2.35428684e-07 2.62253219e-08] [-1.62857498e-07 -1.88779906e-07 2.62253219e-08] [-4.73293978e-07 -5.93237879e-07 2.06724616e-07] [ 7.50406063e-07 -1.13265669e-07 2.06724616e-07] [-2.77112084e-07 7.06503548e-07 2.06724616e-07] [-4.73293978e-07 -5.93237879e-07 2.06724616e-07] [ 7.50406063e-07 -1.13265669e-07 2.06724616e-07] [-2.77112084e-07 7.06503548e-07 2.06724616e-07] [-4.73293978e-07 -5.93237879e-07 2.06724616e-07] [ 7.50406063e-07 -1.13265669e-07 2.06724616e-07] [-2.77112084e-07 7.06503548e-07 2.06724616e-07] [ 4.73293978e-07 5.93237879e-07 -2.06724616e-07] [-7.50406063e-07 1.13265669e-07 -2.06724616e-07] [ 2.77112084e-07 -7.06503548e-07 -2.06724616e-07] [ 4.73293978e-07 5.93237879e-07 -2.06724616e-07] [-7.50406063e-07 1.13265669e-07 -2.06724616e-07] [ 2.77112084e-07 -7.06503548e-07 -2.06724616e-07] [ 4.73293978e-07 5.93237879e-07 -2.06724616e-07] [-7.50406063e-07 1.13265669e-07 -2.06724616e-07] [ 2.77112084e-07 -7.06503548e-07 -2.06724616e-07] [ 5.26285642e-07 -2.34703998e-07 6.38371880e-08] [-5.98831962e-08 5.73128735e-07 6.38371880e-08] [-4.66402446e-07 -3.38424737e-07 6.38371880e-08] [ 5.26285642e-07 -2.34703998e-07 6.38371880e-08] [-5.98831962e-08 5.73128735e-07 6.38371880e-08] [-4.66402446e-07 -3.38424737e-07 6.38371880e-08] [ 5.26285642e-07 -2.34703998e-07 6.38371880e-08] [-5.98831962e-08 5.73128735e-07 6.38371880e-08] [-4.66402446e-07 -3.38424737e-07 6.38371880e-08] [-5.26285642e-07 2.34703998e-07 -6.38371880e-08] [ 5.98831962e-08 -5.73128735e-07 -6.38371880e-08] [ 4.66402446e-07 3.38424737e-07 -6.38371880e-08] [-5.26285642e-07 2.34703998e-07 -6.38371880e-08] [ 5.98831962e-08 -5.73128735e-07 -6.38371880e-08] [ 4.66402446e-07 3.38424737e-07 -6.38371880e-08] [-5.26285642e-07 2.34703998e-07 -6.38371880e-08] [ 5.98831962e-08 -5.73128735e-07 -6.38371880e-08] [ 4.66402446e-07 3.38424737e-07 -6.38371880e-08] [ 4.68639920e-07 1.51897502e-07 2.82948413e-07] [-3.65867056e-07 3.29905325e-07 2.82948413e-07] [-1.02772864e-07 -4.81802828e-07 2.82948413e-07] [ 4.68639920e-07 1.51897502e-07 2.82948413e-07] [-3.65867056e-07 3.29905325e-07 2.82948413e-07] [-1.02772864e-07 -4.81802828e-07 2.82948413e-07] [ 4.68639920e-07 1.51897502e-07 2.82948413e-07] [-3.65867056e-07 3.29905325e-07 2.82948413e-07] [-1.02772864e-07 -4.81802828e-07 2.82948413e-07] [-4.68639920e-07 -1.51897502e-07 -2.82948413e-07] [ 3.65867056e-07 -3.29905325e-07 -2.82948413e-07] [ 1.02772864e-07 4.81802828e-07 -2.82948413e-07] [-4.68639920e-07 -1.51897502e-07 -2.82948413e-07] [ 3.65867056e-07 -3.29905325e-07 -2.82948413e-07] [ 1.02772864e-07 4.81802828e-07 -2.82948413e-07] [-4.68639920e-07 -1.51897502e-07 -2.82948413e-07] [ 3.65867056e-07 -3.29905325e-07 -2.82948413e-07] [ 1.02772864e-07 4.81802828e-07 -2.82948413e-07] [-1.93604176e-08 6.92747458e-07 5.72493052e-08] [-5.90256688e-07 -3.63140343e-07 5.72493052e-08] [ 6.09617106e-07 -3.29607116e-07 5.72493052e-08] [-1.93604176e-08 6.92747458e-07 5.72493052e-08] [-5.90256688e-07 -3.63140343e-07 5.72493052e-08] [ 6.09617106e-07 -3.29607116e-07 5.72493052e-08] [-1.93604176e-08 6.92747458e-07 5.72493052e-08] [-5.90256688e-07 -3.63140343e-07 5.72493052e-08] [ 6.09617106e-07 -3.29607116e-07 5.72493052e-08] [ 1.93604176e-08 -6.92747458e-07 -5.72493052e-08] [ 5.90256688e-07 3.63140343e-07 -5.72493052e-08] [-6.09617106e-07 3.29607116e-07 -5.72493052e-08] [ 1.93604176e-08 -6.92747458e-07 -5.72493052e-08] [ 5.90256688e-07 3.63140343e-07 -5.72493052e-08] [-6.09617106e-07 3.29607116e-07 -5.72493052e-08] [ 1.93604176e-08 -6.92747458e-07 -5.72493052e-08] [ 5.90256688e-07 3.63140343e-07 -5.72493052e-08] [-6.09617106e-07 3.29607116e-07 -5.72493052e-08]] stress = [ 8.31702947e-10 8.31702947e-10 1.38456634e-08 -1.15663226e-23 -4.07936138e-24 -2.23815839e-24] energy per atom = -13.640418088496538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0