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_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 16:05:27 -1386.374375 35.475550 BFGS: 1 16:05:29 -1384.758132 22.038040 BFGS: 2 16:05:30 -1377.751777 12.240919 BFGS: 3 16:05:34 -1384.583831 5.129845 BFGS: 4 16:05:36 -1390.463418 4.410763 BFGS: 5 16:05:39 -1393.363249 25.891148 BFGS: 6 16:05:43 -1378.760930 38.927832 BFGS: 7 16:05:44 -1396.232548 5.969102 BFGS: 8 16:05:47 -1401.259510 17.068157 BFGS: 9 16:05:48 -1406.531432 9.192069 BFGS: 10 16:05:50 -1400.855772 7.937069 BFGS: 11 16:05:53 -1407.685356 12.023124 BFGS: 12 16:05:55 -1393.225103 13.357660 BFGS: 13 16:05:56 -1407.550425 7.066147 BFGS: 14 16:05:57 -1402.248881 8.032863 BFGS: 15 16:05:59 -1408.684429 9.371410 BFGS: 16 16:06:01 -1402.226473 19.131515 BFGS: 17 16:06:02 -1407.434338 2.970982 BFGS: 18 16:06:03 -1409.298946 1.466576 BFGS: 19 16:06:04 -1408.798339 11.666453 BFGS: 20 16:06:05 -1409.698047 1.663188 BFGS: 21 16:06:06 -1409.969483 1.109907 BFGS: 22 16:06:07 -1410.214673 0.606167 BFGS: 23 16:06:08 -1410.356706 1.012245 BFGS: 24 16:06:09 -1410.521927 2.498466 BFGS: 25 16:06:10 -1410.625687 0.789996 BFGS: 26 16:06:11 -1410.714503 0.534130 BFGS: 27 16:06:12 -1410.852005 0.497358 BFGS: 28 16:06:13 -1410.908350 0.351898 BFGS: 29 16:06:14 -1411.015645 0.788544 BFGS: 30 16:06:14 -1411.071602 0.868403 BFGS: 31 16:06:15 -1411.117979 0.659859 BFGS: 32 16:06:16 -1411.159405 0.306925 BFGS: 33 16:06:17 -1411.232558 0.516002 BFGS: 34 16:06:18 -1410.925895 5.182528 BFGS: 35 16:06:19 -1411.258409 0.719728 BFGS: 36 16:06:20 -1411.274838 0.764257 BFGS: 37 16:06:21 -1411.329070 1.047409 BFGS: 38 16:06:22 -1411.355744 1.191920 BFGS: 39 16:06:23 -1411.392889 1.163643 BFGS: 40 16:06:25 -1411.443381 1.036679 BFGS: 41 16:06:27 -1411.487051 0.931449 BFGS: 42 16:06:28 -1411.524699 0.839778 BFGS: 43 16:06:29 -1411.557790 0.755133 BFGS: 44 16:06:31 -1411.587430 0.671940 BFGS: 45 16:06:32 -1411.614510 0.588199 BFGS: 46 16:06:33 -1411.639767 0.503449 BFGS: 47 16:06:35 -1411.663790 0.418933 BFGS: 48 16:06:36 -1411.687016 0.336800 BFGS: 49 16:06:37 -1411.709736 0.260281 BFGS: 50 16:06:39 -1411.732115 0.226717 BFGS: 51 16:06:41 -1411.754223 0.256320 BFGS: 52 16:06:42 -1411.773661 0.284829 BFGS: 53 16:06:44 -1411.797476 0.316461 BFGS: 54 16:06:45 -1411.818740 0.333535 BFGS: 55 16:06:48 -1411.839561 0.343167 BFGS: 56 16:06:49 -1411.859794 0.354092 BFGS: 57 16:06:51 -1411.879426 0.412765 BFGS: 58 16:06:54 -1411.898589 0.467835 BFGS: 59 16:06:55 -1411.917565 0.517602 BFGS: 60 16:06:56 -1411.936817 0.559805 BFGS: 61 16:06:58 -1411.956935 0.592853 BFGS: 62 16:07:00 -1411.978492 0.615320 BFGS: 63 16:07:01 -1412.001792 0.626988 BFGS: 64 16:07:03 -1412.028745 0.628418 BFGS: 65 16:07:05 -1412.053433 0.636109 BFGS: 66 16:07:06 -1412.078607 0.621889 BFGS: 67 16:07:08 -1412.102943 0.607822 BFGS: 68 16:07:10 -1412.126056 0.594388 BFGS: 69 16:07:12 -1412.147688 0.584610 BFGS: 70 16:07:15 -1412.167931 0.578936 BFGS: 71 16:07:16 -1412.184925 0.577523 BFGS: 72 16:07:18 -1412.202764 0.571640 BFGS: 73 16:07:20 -1412.219961 0.577976 BFGS: 74 16:07:22 -1412.236855 0.585643 BFGS: 75 16:07:24 -1412.253449 0.593976 BFGS: 76 16:07:26 -1412.269838 0.602721 BFGS: 77 16:07:27 -1412.286054 0.611227 BFGS: 78 16:07:29 -1412.302126 0.619383 BFGS: 79 16:07:32 -1412.318063 0.626888 BFGS: 80 16:07:34 -1412.333867 0.633650 BFGS: 81 16:07:36 -1412.349529 0.639540 BFGS: 82 16:07:38 -1412.365035 0.644506 BFGS: 83 16:07:40 -1412.382241 0.648427 BFGS: 84 16:07:42 -1412.397325 0.660183 BFGS: 85 16:07:44 -1412.412225 0.660734 BFGS: 86 16:07:46 -1412.426782 0.660665 BFGS: 87 16:07:47 -1412.441076 0.659870 BFGS: 88 16:07:48 -1412.455060 0.658146 BFGS: 89 16:07:49 -1412.468737 0.655683 BFGS: 90 16:07:50 -1412.482085 0.652266 BFGS: 91 16:07:52 -1412.495091 0.647963 BFGS: 92 16:07:53 -1412.507735 0.642677 BFGS: 93 16:07:54 -1412.520002 0.636418 BFGS: 94 16:07:55 -1412.531874 0.629138 BFGS: 95 16:07:56 -1412.543335 0.620820 BFGS: 96 16:07:58 -1412.554368 0.611426 BFGS: 97 16:07:59 -1412.564959 0.600922 BFGS: 98 16:08:00 -1412.575096 0.589260 BFGS: 99 16:08:01 -1412.584769 0.576383 BFGS: 100 16:08:02 -1412.593970 0.562220 BFGS: 101 16:08:04 -1412.602696 0.546675 BFGS: 102 16:08:05 -1412.610952 0.529626 BFGS: 103 16:08:06 -1412.618748 0.510907 BFGS: 104 16:08:07 -1412.626109 0.490285 BFGS: 105 16:08:08 -1412.633081 0.467418 BFGS: 106 16:08:10 -1412.639742 0.441775 BFGS: 107 16:08:11 -1412.646235 0.412459 BFGS: 108 16:08:12 -1412.652843 0.377693 BFGS: 109 16:08:13 -1412.660215 0.332887 BFGS: 110 16:08:14 -1412.668535 0.280587 BFGS: 111 16:08:15 -1412.677045 0.241678 BFGS: 112 16:08:17 -1412.686022 0.212070 BFGS: 113 16:08:18 -1412.691082 0.200678 BFGS: 114 16:08:19 -1412.694391 0.192768 BFGS: 115 16:08:21 -1412.697137 0.177746 BFGS: 116 16:08:22 -1412.701143 0.137268 BFGS: 117 16:08:24 -1412.703539 0.104107 BFGS: 118 16:08:26 -1412.705462 0.072619 BFGS: 119 16:08:27 -1412.706950 0.050860 BFGS: 120 16:08:29 -1412.708015 0.046507 BFGS: 121 16:08:31 -1412.708707 0.048390 BFGS: 122 16:08:33 -1412.710848 0.052107 BFGS: 123 16:08:34 -1412.712409 0.052916 BFGS: 124 16:08:36 -1412.713439 0.051721 BFGS: 125 16:08:37 -1412.713880 0.050215 BFGS: 126 16:08:38 -1412.714328 0.048694 BFGS: 127 16:08:40 -1412.714960 0.047815 BFGS: 128 16:08:41 -1412.715815 0.048138 BFGS: 129 16:08:43 -1412.716719 0.049343 BFGS: 130 16:08:45 -1412.717646 0.050401 BFGS: 131 16:08:47 -1412.718865 0.051240 BFGS: 132 16:08:49 -1412.720587 0.051510 BFGS: 133 16:08:50 -1412.722444 0.051060 BFGS: 134 16:08:51 -1412.723660 0.049622 BFGS: 135 16:08:53 -1412.723928 0.048129 BFGS: 136 16:08:54 -1412.723608 0.046324 BFGS: 137 16:08:55 -1412.723136 0.052894 BFGS: 138 16:08:56 -1412.722930 0.055717 BFGS: 139 16:08:57 -1412.723194 0.044950 BFGS: 140 16:08:58 -1412.723789 0.037747 BFGS: 141 16:08:59 -1412.724519 0.040255 BFGS: 142 16:09:00 -1412.725135 0.049288 BFGS: 143 16:09:01 -1412.725524 0.049847 BFGS: 144 16:09:03 -1412.725758 0.040515 BFGS: 145 16:09:04 -1412.725937 0.037492 BFGS: 146 16:09:05 -1412.726135 0.053040 BFGS: 147 16:09:07 -1412.726425 0.065496 BFGS: 148 16:09:08 -1412.726870 0.068224 BFGS: 149 16:09:09 -1412.727494 0.060404 BFGS: 150 16:09:10 -1412.728260 0.047681 BFGS: 151 16:09:11 -1412.729057 0.037058 BFGS: 152 16:09:12 -1412.729848 0.040490 BFGS: 153 16:09:13 -1412.730706 0.040770 BFGS: 154 16:09:14 -1412.731697 0.050412 BFGS: 155 16:09:15 -1412.732698 0.065995 BFGS: 156 16:09:16 -1412.733531 0.070717 BFGS: 157 16:09:17 -1412.734159 0.060177 BFGS: 158 16:09:18 -1412.734614 0.045701 BFGS: 159 16:09:19 -1412.734857 0.035194 BFGS: 160 16:09:20 -1412.734916 0.031057 BFGS: 161 16:09:22 -1412.734919 0.031599 BFGS: 162 16:09:24 -1412.734964 0.037708 BFGS: 163 16:09:25 -1412.735079 0.045155 BFGS: 164 16:09:26 -1412.735231 0.048729 BFGS: 165 16:09:28 -1412.735358 0.047699 BFGS: 166 16:09:29 -1412.735446 0.045306 BFGS: 167 16:09:31 -1412.735497 0.042578 BFGS: 168 16:09:33 -1412.735518 0.040506 BFGS: 169 16:09:36 -1412.735518 0.039020 BFGS: 170 16:09:38 -1412.735512 0.038671 BFGS: 171 16:09:39 -1412.735514 0.039041 BFGS: 172 16:09:40 -1412.735533 0.040055 BFGS: 173 16:09:42 -1412.735563 0.040827 BFGS: 174 16:09:44 -1412.735597 0.041281 BFGS: 175 16:09:45 -1412.735618 0.041019 BFGS: 176 16:09:47 -1412.735622 0.040567 BFGS: 177 16:09:48 -1412.735611 0.040049 BFGS: 178 16:09:49 -1412.735588 0.039791 BFGS: 179 16:09:50 -1412.735558 0.039729 BFGS: 180 16:09:52 -1412.735527 0.040010 BFGS: 181 16:09:53 -1412.735492 0.040458 BFGS: 182 16:09:55 -1412.735462 0.041192 BFGS: 183 16:09:56 -1412.735442 0.041910 BFGS: 184 16:09:58 -1412.735452 0.042356 BFGS: 185 16:09:59 -1412.735498 0.041716 BFGS: 186 16:10:01 -1412.735545 0.040766 BFGS: 187 16:10:02 -1412.735564 0.040115 BFGS: 188 16:10:04 -1412.735568 0.039936 BFGS: 189 16:10:06 -1412.735568 0.039881 BFGS: 190 16:10:08 -1412.735567 0.040006 BFGS: 191 16:10:09 -1412.735565 0.040133 BFGS: 192 16:10:11 -1412.735564 0.040250 BFGS: 193 16:10:13 -1412.735563 0.040315 BFGS: 194 16:10:15 -1412.735562 0.040350 BFGS: 195 16:10:17 -1412.735561 0.040359 BFGS: 196 16:10:19 -1412.735560 0.040357 BFGS: 197 16:10:22 -1412.735559 0.040334 BFGS: 198 16:10:24 -1412.735559 0.040333 BFGS: 199 16:10:25 -1412.735558 0.040328 BFGS: 200 16:10:27 -1412.735558 0.040332 BFGS: 201 16:10:29 -1412.735558 0.040337 BFGS: 202 16:10:31 -1412.735558 0.040342 BFGS: 203 16:10:34 -1412.735558 0.040352 BFGS: 204 16:10:36 -1412.735558 0.040375 BFGS: 205 16:10:39 -1412.735558 0.040377 BFGS: 206 16:10:41 -1412.735559 0.040422 BFGS: 207 16:10:42 -1412.735561 0.040458 BFGS: 208 16:10:43 -1412.735564 0.040560 BFGS: 209 16:10:45 -1412.735568 0.040732 BFGS: 210 16:10:46 -1412.735575 0.040936 BFGS: 211 16:10:47 -1412.735588 0.041411 BFGS: 212 16:10:49 -1412.735610 0.042169 BFGS: 213 16:10:51 -1412.735649 0.043599 BFGS: 214 16:10:53 -1412.735726 0.046138 BFGS: 215 16:10:54 -1412.735881 0.050804 BFGS: 216 16:10:56 -1412.736211 0.059247 BFGS: 217 16:10:57 -1412.736958 0.074123 BFGS: 218 16:10:59 -1412.738294 0.091911 BFGS: 219 16:11:02 -1412.739748 0.103334 BFGS: 220 16:11:04 -1412.741334 0.110674 BFGS: 221 16:11:06 -1412.743024 0.115260 BFGS: 222 16:11:08 -1412.744789 0.117848 BFGS: 223 16:11:10 -1412.746607 0.118909 BFGS: 224 16:11:12 -1412.748456 0.118756 BFGS: 225 16:11:14 -1412.750319 0.117623 BFGS: 226 16:11:16 -1412.752179 0.115691 BFGS: 227 16:11:18 -1412.754023 0.113102 BFGS: 228 16:11:21 -1412.755838 0.109977 BFGS: 229 16:11:24 -1412.757612 0.106414 BFGS: 230 16:11:25 -1412.759338 0.102492 BFGS: 231 16:11:26 -1412.761006 0.098281 BFGS: 232 16:11:29 -1412.762612 0.093832 BFGS: 233 16:11:30 -1412.764149 0.089193 BFGS: 234 16:11:32 -1412.765083 0.084399 BFGS: 235 16:11:34 -1412.767039 0.079731 BFGS: 236 16:11:36 -1412.766072 0.074021 BFGS: 237 16:11:38 -1412.768337 0.068334 BFGS: 238 16:11:41 -1412.769471 0.062463 BFGS: 239 16:11:43 -1412.769494 0.056533 BFGS: 240 16:11:46 -1412.770439 0.050635 BFGS: 241 16:11:48 -1412.771281 0.044620 BFGS: 242 16:11:50 -1412.772021 0.038563 BFGS: 243 16:11:53 -1412.772663 0.032536 BFGS: 244 16:11:55 -1412.773207 0.026544 BFGS: 245 16:11:58 -1412.773655 0.020603 BFGS: 246 16:12:00 -1412.774009 0.014740 BFGS: 247 16:12:02 -1412.774272 0.008996 BFGS: 248 16:12:05 -1412.774444 0.004491 BFGS: 249 16:12:07 -1412.774529 0.004459 BFGS: 250 16:12:10 -1412.774539 0.003943 BFGS: 251 16:12:12 -1412.774542 0.002656 BFGS: 252 16:12:14 -1412.774530 0.001652 BFGS: 253 16:12:15 -1412.774519 0.000782 BFGS: 254 16:12:17 -1412.774517 0.000259 BFGS: 255 16:12:19 -1412.774516 0.000091 BFGS: 256 16:12:21 -1412.774516 0.000028 BFGS: 257 16:12:23 -1412.774516 0.000016 BFGS: 258 16:12:25 -1412.774516 0.000014 BFGS: 259 16:12:26 -1412.774516 0.000006 BFGS: 260 16:12:29 -1412.774516 0.000001 BFGS: 261 16:12:32 -1412.774516 0.000001 BFGS: 262 16:12:35 -1412.774516 0.000000 BFGS: 263 16:12:38 -1412.774516 0.000000 BFGS: 264 16:12:40 -1412.774516 0.000000 BFGS: 265 16:12:42 -1412.774516 0.000000 BFGS: 266 16:12:44 -1412.774516 0.000000 BFGS: 267 16:12:45 -1412.774516 0.000000 BFGS: 268 16:12:47 -1412.774516 0.000000 Minimization converged after 268 steps. Maximum force component: 6.031343053315135e-09 eV/Angstrom Maximum stress component: 4.311395463302712e-11 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 = [[0.4645135 0.28728204 0.39730956] [0.71271796 0.17723146 0.39730956] [0.82276854 0.5354865 0.39730956] [0.13118017 0.62061537 0.73064289] [0.37938463 0.5105648 0.73064289] [0.4894352 0.86881983 0.73064289] [0.79784684 0.95394871 0.06397623] [0.04605129 0.84389813 0.06397623] [0.15610187 0.20215316 0.06397623] [0.5354865 0.71271796 0.60269044] [0.28728204 0.82276854 0.60269044] [0.17723146 0.4645135 0.60269044] [0.20215316 0.04605129 0.93602377] [0.95394871 0.15610187 0.93602377] [0.84389813 0.79784684 0.93602377] [0.86881983 0.37938463 0.26935711] [0.62061537 0.4894352 0.26935711] [0.5105648 0.13118017 0.26935711] [0.26872241 0.0671472 0.48305997] [0.9328528 0.20157521 0.48305997] [0.79842479 0.73127759 0.48305997] [0.93538907 0.40048053 0.8163933 ] [0.59951947 0.53490854 0.8163933 ] [0.46509146 0.06461093 0.8163933 ] [0.60205574 0.73381387 0.14972664] [0.26618613 0.86824187 0.14972664] [0.13175813 0.39794426 0.14972664] [0.73127759 0.9328528 0.51694003] [0.0671472 0.79842479 0.51694003] [0.20157521 0.26872241 0.51694003] [0.39794426 0.26618613 0.85027336] [0.73381387 0.13175813 0.85027336] [0.86824187 0.60205574 0.85027336] [0.06461093 0.59951947 0.1836067 ] [0.40048053 0.46509146 0.1836067 ] [0.53490854 0.93538907 0.1836067 ] [0.87426532 0.96179375 0.86188203] [0.03820625 0.91247157 0.86188203] [0.08752843 0.12573468 0.86188203] [0.54093199 0.29512708 0.19521537] [0.70487292 0.24580491 0.19521537] [0.75419509 0.45906801 0.19521537] [0.20759866 0.62846041 0.5285487 ] [0.37153959 0.57913824 0.5285487 ] [0.42086176 0.79240134 0.5285487 ] [0.12573468 0.03820625 0.13811797] [0.96179375 0.08752843 0.13811797] [0.91247157 0.87426532 0.13811797] [0.79240134 0.37153959 0.4714513 ] [0.62846041 0.42086176 0.4714513 ] [0.57913824 0.20759866 0.4714513 ] [0.45906801 0.70487292 0.80478463] [0.29512708 0.75419509 0.80478463] [0.24580491 0.54093199 0.80478463] [0.37360846 0.03511697 0.37516074] [0.96488303 0.3384915 0.37516074] [0.6615085 0.62639154 0.37516074] [0.04027513 0.3684503 0.70849407] [0.6315497 0.67182483 0.70849407] [0.32817517 0.95972487 0.70849407] [0.70694179 0.70178363 0.0418274 ] [0.29821637 0.00515816 0.0418274 ] [0.99484184 0.29305821 0.0418274 ] [0.62639154 0.96488303 0.62483926] [0.03511697 0.6615085 0.62483926] [0.3384915 0.37360846 0.62483926] [0.29305821 0.29821637 0.9581726 ] [0.70178363 0.99484184 0.9581726 ] [0.00515816 0.70694179 0.9581726 ] [0.95972487 0.6315497 0.29150593] [0.3684503 0.32817517 0.29150593] [0.67182483 0.04027513 0.29150593] [0.24586002 0.15616392 0.59696432] [0.84383608 0.0896961 0.59696432] [0.9103039 0.75413998 0.59696432] [0.91252669 0.48949725 0.93029765] [0.51050275 0.42302943 0.93029765] [0.57697057 0.08747331 0.93029765] [0.57919335 0.82283059 0.26363099] [0.17716941 0.75636277 0.26363099] [0.24363723 0.42080665 0.26363099] [0.75413998 0.84383608 0.40303568] [0.15616392 0.9103039 0.40303568] [0.0896961 0.24586002 0.40303568] [0.42080665 0.17716941 0.73636901] [0.82283059 0.24363723 0.73636901] [0.75636277 0.57919335 0.73636901] [0.08747331 0.51050275 0.06970235] [0.48949725 0.57697057 0.06970235] [0.42302943 0.91252669 0.06970235] [0.31606525 0.35808567 0.41165271] [0.64191433 0.95797958 0.41165271] [0.04202042 0.68393475 0.41165271] [0.98273191 0.691419 0.74498604] [0.308581 0.29131291 0.74498604] [0.70868709 0.01726809 0.74498604] [0.64939858 0.02475233 0.07831937] [0.97524767 0.62464625 0.07831937] [0.37535375 0.35060142 0.07831937] [0.68393475 0.64191433 0.58834729] [0.35808567 0.04202042 0.58834729] [0.95797958 0.31606525 0.58834729] [0.35060142 0.97524767 0.92168063] [0.02475233 0.37535375 0.92168063] [0.62464625 0.64939858 0.92168063] [0.01726809 0.308581 0.25501396] [0.691419 0.70868709 0.25501396] [0.29131291 0.98273191 0.25501396] [0.44102285 0.25212286 0.53127939] [0.74787714 0.1889 0.53127939] [0.8111 0.55897715 0.53127939] [0.10768952 0.58545619 0.86461272] [0.41454381 0.52223333 0.86461272] [0.47776667 0.89231048 0.86461272] [0.77435619 0.91878952 0.19794606] [0.08121048 0.85556667 0.19794606] [0.14443333 0.22564381 0.19794606] [0.55897715 0.74787714 0.46872061] [0.25212286 0.8111 0.46872061] [0.1889 0.44102285 0.46872061] [0.22564381 0.08121048 0.80205394] [0.91878952 0.14443333 0.80205394] [0.85556667 0.77435619 0.80205394] [0.89231048 0.41454381 0.13538728] [0.58545619 0.47776667 0.13538728] [0.52223333 0.10768952 0.13538728] [0.25613885 0.14339038 0.36923975] [0.85660962 0.11274847 0.36923975] [0.88725153 0.74386115 0.36923975] [0.92280552 0.47672371 0.70257308] [0.52327629 0.44608181 0.70257308] [0.55391819 0.07719448 0.70257308] [0.58947218 0.81005704 0.03590641] [0.18994296 0.77941514 0.03590641] [0.22058486 0.41052782 0.03590641] [0.74386115 0.85660962 0.63076025] [0.14339038 0.88725153 0.63076025] [0.11274847 0.25613885 0.63076025] [0.41052782 0.18994296 0.96409359] [0.81005704 0.22058486 0.96409359] [0.77941514 0.58947218 0.96409359] [0.07719448 0.52327629 0.29742692] [0.47672371 0.55391819 0.29742692] [0.44608181 0.92280552 0.29742692] [0.52554129 0.29053613 0.4674965 ] [0.70946387 0.23500516 0.4674965 ] [0.76499484 0.47445871 0.4674965 ] [0.19220796 0.62386946 0.80082984] [0.37613054 0.56833849 0.80082984] [0.43166151 0.80779204 0.80082984] [0.85887462 0.9572028 0.13416317] [0.0427972 0.90167183 0.13416317] [0.09832817 0.14112538 0.13416317] [0.47445871 0.70946387 0.5325035 ] [0.29053613 0.76499484 0.5325035 ] [0.23500516 0.52554129 0.5325035 ] [0.14112538 0.0427972 0.86583683] [0.9572028 0.09832817 0.86583683] [0.90167183 0.85887462 0.86583683] [0.80779204 0.37613054 0.19917016] [0.62386946 0.43166151 0.19917016] [0.56833849 0.19220796 0.19917016] [0.2644052 0.03954302 0.40491057] [0.96045698 0.22486218 0.40491057] [0.77513782 0.7355948 0.40491057] [0.93107187 0.37287636 0.73824391] [0.62712364 0.55819551 0.73824391] [0.44180449 0.06892813 0.73824391] [0.59773853 0.70620969 0.07157724] [0.29379031 0.89152884 0.07157724] [0.10847116 0.40226147 0.07157724] [0.7355948 0.96045698 0.59508943] [0.03954302 0.77513782 0.59508943] [0.22486218 0.2644052 0.59508943] [0.40226147 0.29379031 0.92842276] [0.70620969 0.10847116 0.92842276] [0.89152884 0.59773853 0.92842276] [0.06892813 0.62712364 0.26175609] [0.37287636 0.44180449 0.26175609] [0.55819551 0.93107187 0.26175609] [0.33096317 0.13093507 0.55070353] [0.86906493 0.2000281 0.55070353] [0.7999719 0.66903683 0.55070353] [0.99762984 0.4642684 0.88403686] [0.5357316 0.53336143 0.88403686] [0.46663857 0.00237016 0.88403686] [0.6642965 0.79760174 0.2173702 ] [0.20239826 0.86669477 0.2173702 ] [0.13330523 0.3357035 0.2173702 ] [0.66903683 0.86906493 0.44929647] [0.13093507 0.7999719 0.44929647] [0.2000281 0.33096317 0.44929647] [0.3357035 0.20239826 0.7826298 ] [0.79760174 0.13330523 0.7826298 ] [0.86669477 0.6642965 0.7826298 ] [0.00237016 0.5357316 0.11596314] [0.4642684 0.46663857 0.11596314] [0.53336143 0.99762984 0.11596314] [0.34998493 0.27948983 0.36752609] [0.72051017 0.0704951 0.36752609] [0.9295049 0.65001507 0.36752609] [0.01665159 0.61282316 0.70085942] [0.38717684 0.40382843 0.70085942] [0.59617157 0.98334841 0.70085942] [0.68331826 0.9461565 0.03419275] [0.0538435 0.73716176 0.03419275] [0.26283824 0.31668174 0.03419275] [0.65001507 0.72051017 0.63247391] [0.27948983 0.9295049 0.63247391] [0.0704951 0.34998493 0.63247391] [0.31668174 0.0538435 0.96580725] [0.9461565 0.26283824 0.96580725] [0.73716176 0.68331826 0.96580725] [0.98334841 0.38717684 0.29914058] [0.61282316 0.59617157 0.29914058] [0.40382843 0.01665159 0.29914058]] cellpar = Cell([[13.491999800705893, -0.05153577668153022, 1.6953221295305917e-17], [-6.701368608542989, 11.710182463606628, -6.846615481656441e-17], [2.6238310165323963e-15, 7.726181915789876e-16, 19.86357109082762]]) forces = [[ 2.15684451e-09 2.03077960e-10 2.69576101e-09] [-1.25429293e-09 1.76634315e-09 2.69576101e-09] [-9.02551580e-10 -1.96942111e-09 2.69576101e-09] [ 2.15684451e-09 2.03077960e-10 2.69576101e-09] [-1.25429293e-09 1.76634315e-09 2.69576101e-09] [-9.02551580e-10 -1.96942111e-09 2.69576101e-09] [ 2.15684451e-09 2.03077960e-10 2.69576101e-09] [-1.25429293e-09 1.76634315e-09 2.69576101e-09] [-9.02551580e-10 -1.96942111e-09 2.69576101e-09] [-2.15684451e-09 -2.03077960e-10 -2.69576101e-09] [ 1.25429293e-09 -1.76634315e-09 -2.69576101e-09] [ 9.02551580e-10 1.96942111e-09 -2.69576101e-09] [-2.15684451e-09 -2.03077960e-10 -2.69576101e-09] [ 1.25429293e-09 -1.76634315e-09 -2.69576101e-09] [ 9.02551580e-10 1.96942111e-09 -2.69576101e-09] [-2.15684451e-09 -2.03077960e-10 -2.69576101e-09] [ 1.25429293e-09 -1.76634315e-09 -2.69576101e-09] [ 9.02551580e-10 1.96942111e-09 -2.69576101e-09] [-9.57837714e-11 3.15363618e-10 3.32655277e-09] [-2.25221019e-10 -2.40632989e-10 3.32655277e-09] [ 3.21004791e-10 -7.47306299e-11 3.32655277e-09] [-9.57837714e-11 3.15363618e-10 3.32655277e-09] [-2.25221019e-10 -2.40632989e-10 3.32655277e-09] [ 3.21004791e-10 -7.47306299e-11 3.32655277e-09] [-9.57837714e-11 3.15363618e-10 3.32655277e-09] [-2.25221019e-10 -2.40632989e-10 3.32655277e-09] [ 3.21004791e-10 -7.47306299e-11 3.32655277e-09] [ 9.57837714e-11 -3.15363618e-10 -3.32655277e-09] [ 2.25221019e-10 2.40632989e-10 -3.32655277e-09] [-3.21004791e-10 7.47306299e-11 -3.32655277e-09] [ 9.57837714e-11 -3.15363618e-10 -3.32655277e-09] [ 2.25221019e-10 2.40632989e-10 -3.32655277e-09] [-3.21004791e-10 7.47306299e-11 -3.32655277e-09] [ 9.57837714e-11 -3.15363618e-10 -3.32655277e-09] [ 2.25221019e-10 2.40632989e-10 -3.32655277e-09] [-3.21004791e-10 7.47306299e-11 -3.32655277e-09] [ 3.87792432e-09 2.61116982e-09 8.29150738e-10] [-4.20030155e-09 2.05279607e-09 8.29150738e-10] [ 3.22377234e-10 -4.66396588e-09 8.29150738e-10] [ 3.87792432e-09 2.61116982e-09 8.29150738e-10] [-4.20030155e-09 2.05279607e-09 8.29150738e-10] [ 3.22377234e-10 -4.66396588e-09 8.29150738e-10] [ 3.87792432e-09 2.61116982e-09 8.29150738e-10] [-4.20030155e-09 2.05279607e-09 8.29150738e-10] [ 3.22377234e-10 -4.66396588e-09 8.29150738e-10] [-3.87792432e-09 -2.61116982e-09 -8.29150738e-10] [ 4.20030155e-09 -2.05279607e-09 -8.29150738e-10] [-3.22377234e-10 4.66396588e-09 -8.29150738e-10] [-3.87792432e-09 -2.61116982e-09 -8.29150738e-10] [ 4.20030155e-09 -2.05279607e-09 -8.29150738e-10] [-3.22377234e-10 4.66396588e-09 -8.29150738e-10] [-3.87792432e-09 -2.61116982e-09 -8.29150738e-10] [ 4.20030155e-09 -2.05279607e-09 -8.29150738e-10] [-3.22377234e-10 4.66396588e-09 -8.29150738e-10] [ 2.90473594e-09 3.21668372e-10 3.81037735e-10] [-1.73094095e-09 2.35474093e-09 3.81037735e-10] [-1.17379499e-09 -2.67640930e-09 3.81037735e-10] [ 2.90473594e-09 3.21668372e-10 3.81037735e-10] [-1.73094095e-09 2.35474093e-09 3.81037735e-10] [-1.17379499e-09 -2.67640930e-09 3.81037735e-10] [ 2.90473594e-09 3.21668372e-10 3.81037735e-10] [-1.73094095e-09 2.35474093e-09 3.81037735e-10] [-1.17379499e-09 -2.67640930e-09 3.81037735e-10] [-2.90473594e-09 -3.21668372e-10 -3.81037735e-10] [ 1.73094095e-09 -2.35474093e-09 -3.81037735e-10] [ 1.17379499e-09 2.67640930e-09 -3.81037735e-10] [-2.90473594e-09 -3.21668372e-10 -3.81037735e-10] [ 1.73094095e-09 -2.35474093e-09 -3.81037735e-10] [ 1.17379499e-09 2.67640930e-09 -3.81037735e-10] [-2.90473594e-09 -3.21668372e-10 -3.81037735e-10] [ 1.73094095e-09 -2.35474093e-09 -3.81037735e-10] [ 1.17379499e-09 2.67640930e-09 -3.81037735e-10] [ 1.74291469e-09 -2.58501236e-09 7.67933666e-10] [ 1.36722903e-09 2.80191458e-09 7.67933666e-10] [-3.11014372e-09 -2.16902222e-10 7.67933666e-10] [ 1.74291469e-09 -2.58501236e-09 7.67933666e-10] [ 1.36722903e-09 2.80191458e-09 7.67933666e-10] [-3.11014372e-09 -2.16902222e-10 7.67933666e-10] [ 1.74291469e-09 -2.58501236e-09 7.67933666e-10] [ 1.36722903e-09 2.80191458e-09 7.67933666e-10] [-3.11014372e-09 -2.16902222e-10 7.67933666e-10] [-1.74291469e-09 2.58501236e-09 -7.67933666e-10] [-1.36722903e-09 -2.80191458e-09 -7.67933666e-10] [ 3.11014372e-09 2.16902222e-10 -7.67933666e-10] [-1.74291469e-09 2.58501236e-09 -7.67933666e-10] [-1.36722903e-09 -2.80191458e-09 -7.67933666e-10] [ 3.11014372e-09 2.16902222e-10 -7.67933666e-10] [-1.74291469e-09 2.58501236e-09 -7.67933666e-10] [-1.36722903e-09 -2.80191458e-09 -7.67933666e-10] [ 3.11014372e-09 2.16902222e-10 -7.67933666e-10] [-2.84559688e-10 2.64162154e-09 1.37522789e-09] [-2.14543151e-09 -1.56724669e-09 1.37522789e-09] [ 2.42999120e-09 -1.07437485e-09 1.37522789e-09] [-2.84559688e-10 2.64162154e-09 1.37522789e-09] [-2.14543151e-09 -1.56724669e-09 1.37522789e-09] [ 2.42999120e-09 -1.07437485e-09 1.37522789e-09] [-2.84559688e-10 2.64162154e-09 1.37522789e-09] [-2.14543151e-09 -1.56724669e-09 1.37522789e-09] [ 2.42999120e-09 -1.07437485e-09 1.37522789e-09] [ 2.84559688e-10 -2.64162154e-09 -1.37522789e-09] [ 2.14543151e-09 1.56724669e-09 -1.37522789e-09] [-2.42999120e-09 1.07437485e-09 -1.37522789e-09] [ 2.84559688e-10 -2.64162154e-09 -1.37522789e-09] [ 2.14543151e-09 1.56724669e-09 -1.37522789e-09] [-2.42999120e-09 1.07437485e-09 -1.37522789e-09] [ 2.84559688e-10 -2.64162154e-09 -1.37522789e-09] [ 2.14543151e-09 1.56724669e-09 -1.37522789e-09] [-2.42999120e-09 1.07437485e-09 -1.37522789e-09] [ 1.67284189e-09 -7.15101891e-10 -2.42874207e-09] [-2.17124540e-10 1.80627452e-09 -2.42874207e-09] [-1.45571735e-09 -1.09117263e-09 -2.42874207e-09] [ 1.67284189e-09 -7.15101891e-10 -2.42874207e-09] [-2.17124540e-10 1.80627452e-09 -2.42874207e-09] [-1.45571735e-09 -1.09117263e-09 -2.42874207e-09] [ 1.67284189e-09 -7.15101891e-10 -2.42874207e-09] [-2.17124540e-10 1.80627452e-09 -2.42874207e-09] [-1.45571735e-09 -1.09117263e-09 -2.42874207e-09] [-1.67284189e-09 7.15101891e-10 2.42874207e-09] [ 2.17124540e-10 -1.80627452e-09 2.42874207e-09] [ 1.45571735e-09 1.09117263e-09 2.42874207e-09] [-1.67284189e-09 7.15101891e-10 2.42874207e-09] [ 2.17124540e-10 -1.80627452e-09 2.42874207e-09] [ 1.45571735e-09 1.09117263e-09 2.42874207e-09] [-1.67284189e-09 7.15101891e-10 2.42874207e-09] [ 2.17124540e-10 -1.80627452e-09 2.42874207e-09] [ 1.45571735e-09 1.09117263e-09 2.42874207e-09] [-2.63171192e-09 5.65024154e-10 -1.93267915e-09] [ 8.26530687e-10 -2.56164145e-09 -1.93267915e-09] [ 1.80518123e-09 1.99661730e-09 -1.93267915e-09] [-2.63171192e-09 5.65024154e-10 -1.93267915e-09] [ 8.26530687e-10 -2.56164145e-09 -1.93267915e-09] [ 1.80518123e-09 1.99661730e-09 -1.93267915e-09] [-2.63171192e-09 5.65024154e-10 -1.93267915e-09] [ 8.26530687e-10 -2.56164145e-09 -1.93267915e-09] [ 1.80518123e-09 1.99661730e-09 -1.93267915e-09] [ 2.63171192e-09 -5.65024154e-10 1.93267915e-09] [-8.26530687e-10 2.56164145e-09 1.93267915e-09] [-1.80518123e-09 -1.99661730e-09 1.93267915e-09] [ 2.63171192e-09 -5.65024154e-10 1.93267915e-09] [-8.26530687e-10 2.56164145e-09 1.93267915e-09] [-1.80518123e-09 -1.99661730e-09 1.93267915e-09] [ 2.63171192e-09 -5.65024154e-10 1.93267915e-09] [-8.26530687e-10 2.56164145e-09 1.93267915e-09] [-1.80518123e-09 -1.99661730e-09 1.93267915e-09] [ 3.88247538e-09 1.35215701e-09 1.96760637e-10] [-3.11224001e-09 2.68624380e-09 1.96760637e-10] [-7.70235370e-10 -4.03840081e-09 1.96760637e-10] [ 3.88247538e-09 1.35215701e-09 1.96760637e-10] [-3.11224001e-09 2.68624380e-09 1.96760637e-10] [-7.70235370e-10 -4.03840081e-09 1.96760637e-10] [ 3.88247538e-09 1.35215701e-09 1.96760637e-10] [-3.11224001e-09 2.68624380e-09 1.96760637e-10] [-7.70235370e-10 -4.03840081e-09 1.96760637e-10] [-3.88247538e-09 -1.35215701e-09 -1.96760637e-10] [ 3.11224001e-09 -2.68624380e-09 -1.96760637e-10] [ 7.70235370e-10 4.03840081e-09 -1.96760637e-10] [-3.88247538e-09 -1.35215701e-09 -1.96760637e-10] [ 3.11224001e-09 -2.68624380e-09 -1.96760637e-10] [ 7.70235370e-10 4.03840081e-09 -1.96760637e-10] [-3.88247538e-09 -1.35215701e-09 -1.96760637e-10] [ 3.11224001e-09 -2.68624380e-09 -1.96760637e-10] [ 7.70235370e-10 4.03840081e-09 -1.96760637e-10] [ 2.13447986e-09 -3.70095641e-09 -8.92841936e-10] [ 2.13788234e-09 3.69899199e-09 -8.92841936e-10] [-4.27236220e-09 1.96442012e-12 -8.92841936e-10] [ 2.13447986e-09 -3.70095641e-09 -8.92841936e-10] [ 2.13788234e-09 3.69899199e-09 -8.92841936e-10] [-4.27236220e-09 1.96442012e-12 -8.92841936e-10] [ 2.13447986e-09 -3.70095641e-09 -8.92841936e-10] [ 2.13788234e-09 3.69899199e-09 -8.92841936e-10] [-4.27236220e-09 1.96442012e-12 -8.92841936e-10] [-2.13447986e-09 3.70095641e-09 8.92841936e-10] [-2.13788234e-09 -3.69899199e-09 8.92841936e-10] [ 4.27236220e-09 -1.96442012e-12 8.92841936e-10] [-2.13447986e-09 3.70095641e-09 8.92841936e-10] [-2.13788234e-09 -3.69899199e-09 8.92841936e-10] [ 4.27236220e-09 -1.96442012e-12 8.92841936e-10] [-2.13447986e-09 3.70095641e-09 8.92841936e-10] [-2.13788234e-09 -3.69899199e-09 8.92841936e-10] [ 4.27236220e-09 -1.96442012e-12 8.92841936e-10] [-9.30572647e-10 -1.51266946e-09 9.17195371e-10] [ 1.77529650e-09 -4.95648240e-11 9.17195371e-10] [-8.44723853e-10 1.56223428e-09 9.17195371e-10] [-9.30572647e-10 -1.51266946e-09 9.17195371e-10] [ 1.77529650e-09 -4.95648240e-11 9.17195371e-10] [-8.44723853e-10 1.56223428e-09 9.17195371e-10] [-9.30572647e-10 -1.51266946e-09 9.17195371e-10] [ 1.77529650e-09 -4.95648240e-11 9.17195371e-10] [-8.44723853e-10 1.56223428e-09 9.17195371e-10] [ 9.30572647e-10 1.51266946e-09 -9.17195371e-10] [-1.77529650e-09 4.95648240e-11 -9.17195371e-10] [ 8.44723853e-10 -1.56223428e-09 -9.17195371e-10] [ 9.30572647e-10 1.51266946e-09 -9.17195371e-10] [-1.77529650e-09 4.95648240e-11 -9.17195371e-10] [ 8.44723853e-10 -1.56223428e-09 -9.17195371e-10] [ 9.30572647e-10 1.51266946e-09 -9.17195371e-10] [-1.77529650e-09 4.95648240e-11 -9.17195371e-10] [ 8.44723853e-10 -1.56223428e-09 -9.17195371e-10] [-2.09032429e-09 5.75754578e-09 -1.62282340e-09] [-3.94101877e-09 -4.68904683e-09 -1.62282340e-09] [ 6.03134305e-09 -1.06849896e-09 -1.62282340e-09] [-2.09032429e-09 5.75754578e-09 -1.62282340e-09] [-3.94101877e-09 -4.68904683e-09 -1.62282340e-09] [ 6.03134305e-09 -1.06849896e-09 -1.62282340e-09] [-2.09032429e-09 5.75754578e-09 -1.62282340e-09] [-3.94101877e-09 -4.68904683e-09 -1.62282340e-09] [ 6.03134305e-09 -1.06849896e-09 -1.62282340e-09] [ 2.09032429e-09 -5.75754578e-09 1.62282340e-09] [ 3.94101877e-09 4.68904683e-09 1.62282340e-09] [-6.03134305e-09 1.06849896e-09 1.62282340e-09] [ 2.09032429e-09 -5.75754578e-09 1.62282340e-09] [ 3.94101877e-09 4.68904683e-09 1.62282340e-09] [-6.03134305e-09 1.06849896e-09 1.62282340e-09] [ 2.09032429e-09 -5.75754578e-09 1.62282340e-09] [ 3.94101877e-09 4.68904683e-09 1.62282340e-09] [-6.03134305e-09 1.06849896e-09 1.62282340e-09]] stress = [-4.31139546e-11 -4.31139546e-11 -2.02341178e-11 3.06126555e-26 1.58501076e-26 -3.85742090e-26] energy per atom = -6.44461613907043 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0