element(s): ['Rb'] AFLOW prototype label: A_oC52_20_a6c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3047', '0.66903408', '1.6328421', '0.10488746', '0.86109402', '0.73078471', '0.9934027', '0.12114209', '0.59332739', '0.93071311', '0.89356331', '0.47724685', '0.83043387', '0.39029415', '0.52206998', '0.853448', '0.13666906', '0.79439003', '0.79115743', '0.14658854', '0.23364616', '0.83421008'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] representative atom coordinates = [[0.10488746 0. 0. ] [0.36109402 0.23078471 0.9934027 ] [0.62114209 0.09332739 0.93071311] [0.39356331 0.97724685 0.83043387] [0.89029415 0.02206998 0.853448 ] [0.63666906 0.29439003 0.79115743] [0.64658854 0.73364616 0.83421008]] spacegroup = 20 cell = [[16.3047, 0, 0], [0, 10.9084, 0], [0, 0, 26.623]] ========================================= Step Time Energy fmax BFGS: 0 16:39:08 -36.168824 0.1773 BFGS: 1 16:39:08 -36.172112 0.1773 BFGS: 2 16:39:08 -36.223849 0.1763 BFGS: 3 16:39:08 -36.253067 0.1741 BFGS: 4 16:39:08 -36.263523 0.1708 BFGS: 5 16:39:08 -36.266039 0.1699 BFGS: 6 16:39:09 -36.280867 0.1653 BFGS: 7 16:39:09 -36.296332 0.1604 BFGS: 8 16:39:09 -36.311932 0.1552 BFGS: 9 16:39:09 -36.326801 0.1496 BFGS: 10 16:39:09 -36.340112 0.1438 BFGS: 11 16:39:09 -36.351283 0.1376 BFGS: 12 16:39:09 -36.360214 0.1310 BFGS: 13 16:39:09 -36.367475 0.1243 BFGS: 14 16:39:09 -36.374326 0.1357 BFGS: 15 16:39:10 -36.382092 0.1376 BFGS: 16 16:39:10 -36.391108 0.1265 BFGS: 17 16:39:10 -36.401315 0.1082 BFGS: 18 16:39:10 -36.412041 0.1082 BFGS: 19 16:39:10 -36.422093 0.1087 BFGS: 20 16:39:10 -36.430205 0.1101 BFGS: 21 16:39:10 -36.434849 0.1114 BFGS: 22 16:39:10 -36.443521 0.1254 BFGS: 23 16:39:10 -36.455602 0.1386 BFGS: 24 16:39:10 -36.467513 0.1299 BFGS: 25 16:39:10 -36.478253 0.1213 BFGS: 26 16:39:11 -36.487945 0.1224 BFGS: 27 16:39:11 -36.496525 0.1232 BFGS: 28 16:39:11 -36.503961 0.1240 BFGS: 29 16:39:11 -36.510375 0.1247 BFGS: 30 16:39:12 -36.515512 0.1258 BFGS: 31 16:39:12 -36.520034 0.1268 BFGS: 32 16:39:13 -36.524011 0.1279 BFGS: 33 16:39:13 -36.527639 0.1291 BFGS: 34 16:39:14 -36.531168 0.1303 BFGS: 35 16:39:15 -36.534842 0.1316 BFGS: 36 16:39:15 -36.538856 0.1329 BFGS: 37 16:39:15 -36.543337 0.1343 BFGS: 38 16:39:16 -36.548347 0.1357 BFGS: 39 16:39:16 -36.553909 0.1371 BFGS: 40 16:39:16 -36.560020 0.1385 BFGS: 41 16:39:17 -36.566659 0.1399 BFGS: 42 16:39:17 -36.573799 0.1413 BFGS: 43 16:39:17 -36.581409 0.1427 BFGS: 44 16:39:18 -36.589454 0.1441 BFGS: 45 16:39:18 -36.597899 0.1454 BFGS: 46 16:39:19 -36.606712 0.1466 BFGS: 47 16:39:19 -36.615601 0.1477 BFGS: 48 16:39:19 -36.624363 0.1492 BFGS: 49 16:39:20 -36.633686 0.1506 BFGS: 50 16:39:20 -36.643371 0.1519 BFGS: 51 16:39:21 -36.653323 0.1531 BFGS: 52 16:39:21 -36.663488 0.1544 BFGS: 53 16:39:21 -36.673827 0.1556 BFGS: 54 16:39:22 -36.684314 0.1567 BFGS: 55 16:39:22 -36.694928 0.1579 BFGS: 56 16:39:23 -36.705653 0.1591 BFGS: 57 16:39:23 -36.716476 0.1602 BFGS: 58 16:39:24 -36.727389 0.1613 BFGS: 59 16:39:24 -36.738386 0.1625 BFGS: 60 16:39:25 -36.749463 0.1636 BFGS: 61 16:39:25 -36.760620 0.1647 BFGS: 62 16:39:25 -36.771822 0.1662 BFGS: 63 16:39:26 -36.783045 0.1707 BFGS: 64 16:39:26 -36.794297 0.1751 BFGS: 65 16:39:27 -36.805586 0.1794 BFGS: 66 16:39:27 -36.816958 0.1851 BFGS: 67 16:39:28 -36.828284 0.1893 BFGS: 68 16:39:28 -36.839664 0.1934 BFGS: 69 16:39:29 -36.851133 0.1975 BFGS: 70 16:39:29 -36.862694 0.2016 BFGS: 71 16:39:29 -36.874348 0.2057 BFGS: 72 16:39:30 -36.886177 0.2097 BFGS: 73 16:39:30 -36.897720 0.2136 BFGS: 74 16:39:31 -36.909679 0.2176 BFGS: 75 16:39:31 -36.921752 0.2216 BFGS: 76 16:39:32 -36.933940 0.2256 BFGS: 77 16:39:32 -36.946244 0.2295 BFGS: 78 16:39:33 -36.958667 0.2335 BFGS: 79 16:39:34 -36.971210 0.2374 BFGS: 80 16:39:34 -36.983875 0.2414 BFGS: 81 16:39:35 -36.996665 0.2453 BFGS: 82 16:39:35 -37.009581 0.2492 BFGS: 83 16:39:36 -37.022628 0.2531 BFGS: 84 16:39:36 -37.035806 0.2570 BFGS: 85 16:39:37 -37.049119 0.2608 BFGS: 86 16:39:37 -37.062569 0.2647 BFGS: 87 16:39:38 -37.076161 0.2685 BFGS: 88 16:39:38 -37.089898 0.2723 BFGS: 89 16:39:39 -37.103815 0.2760 BFGS: 90 16:39:39 -37.117907 0.2798 BFGS: 91 16:39:40 -37.132222 0.2835 BFGS: 92 16:39:40 -37.146632 0.2871 BFGS: 93 16:39:41 -37.161186 0.2907 BFGS: 94 16:39:41 -37.175986 0.2945 BFGS: 95 16:39:42 -37.189516 0.2979 BFGS: 96 16:39:42 -37.205370 0.3014 BFGS: 97 16:39:43 -37.219719 0.3047 BFGS: 98 16:39:43 -37.234963 0.3079 BFGS: 99 16:39:44 -37.250079 0.3111 BFGS: 100 16:39:44 -37.265512 0.3141 BFGS: 101 16:39:45 -37.281089 0.3170 BFGS: 102 16:39:45 -37.296894 0.3197 BFGS: 103 16:39:46 -37.312903 0.3223 BFGS: 104 16:39:46 -37.329141 0.3247 BFGS: 105 16:39:46 -37.345610 0.3269 BFGS: 106 16:39:46 -37.362326 0.3290 BFGS: 107 16:39:46 -37.379300 0.3308 BFGS: 108 16:39:46 -37.396547 0.3324 BFGS: 109 16:39:46 -37.414239 0.3338 BFGS: 110 16:39:46 -37.430649 0.3350 BFGS: 111 16:39:47 -37.449057 0.3358 BFGS: 112 16:39:47 -37.467400 0.3365 BFGS: 113 16:39:48 -37.486318 0.3368 BFGS: 114 16:39:48 -37.505612 0.3368 BFGS: 115 16:39:49 -37.525394 0.3365 BFGS: 116 16:39:49 -37.545672 0.3359 BFGS: 117 16:39:49 -37.566504 0.3349 BFGS: 118 16:39:50 -37.587938 0.3335 BFGS: 119 16:39:50 -37.610033 0.3355 BFGS: 120 16:39:51 -37.632854 0.3408 BFGS: 121 16:39:51 -37.656474 0.3458 BFGS: 122 16:39:52 -37.680969 0.3505 BFGS: 123 16:39:52 -37.706424 0.3548 BFGS: 124 16:39:53 -37.732961 0.3588 BFGS: 125 16:39:53 -37.761165 0.3624 BFGS: 126 16:39:54 -37.789478 0.3649 BFGS: 127 16:39:54 -37.819726 0.3669 BFGS: 128 16:39:54 -37.851129 0.3680 BFGS: 129 16:39:54 -37.884197 0.3681 BFGS: 130 16:39:54 -37.918796 0.3672 BFGS: 131 16:39:54 -37.955099 0.3650 BFGS: 132 16:39:54 -37.993105 0.3616 BFGS: 133 16:39:55 -38.032886 0.3567 BFGS: 134 16:39:55 -38.074044 0.3503 BFGS: 135 16:39:56 -38.117097 0.3423 BFGS: 136 16:39:56 -38.162023 0.3325 BFGS: 137 16:39:57 -38.208802 0.3207 BFGS: 138 16:39:57 -38.257294 0.3069 BFGS: 139 16:39:58 -38.307404 0.2909 BFGS: 140 16:39:58 -38.358981 0.2727 BFGS: 141 16:39:58 -38.411883 0.2521 BFGS: 142 16:39:59 -38.465943 0.2291 BFGS: 143 16:39:59 -38.521100 0.2219 BFGS: 144 16:39:59 -38.576702 0.2127 BFGS: 145 16:39:59 -38.632918 0.2008 BFGS: 146 16:40:00 -38.687217 0.1858 BFGS: 147 16:40:00 -38.744132 0.1824 BFGS: 148 16:40:00 -38.800132 0.1807 BFGS: 149 16:40:01 -38.852624 0.1736 BFGS: 150 16:40:01 -38.888882 0.1765 BFGS: 151 16:40:02 -38.921416 0.1883 BFGS: 152 16:40:02 -38.950393 0.1828 BFGS: 153 16:40:02 -38.977453 0.1645 BFGS: 154 16:40:03 -39.002370 0.1685 BFGS: 155 16:40:03 -39.028570 0.1673 BFGS: 156 16:40:03 -39.056263 0.1534 BFGS: 157 16:40:04 -39.083210 0.1359 BFGS: 158 16:40:04 -39.106851 0.1204 BFGS: 159 16:40:04 -39.127395 0.1077 BFGS: 160 16:40:05 -39.145691 0.1017 BFGS: 161 16:40:05 -39.162777 0.1079 BFGS: 162 16:40:06 -39.177677 0.1118 BFGS: 163 16:40:06 -39.190779 0.1144 BFGS: 164 16:40:06 -39.202499 0.1158 BFGS: 165 16:40:07 -39.212596 0.1161 BFGS: 166 16:40:07 -39.221393 0.1154 BFGS: 167 16:40:07 -39.228895 0.1135 BFGS: 168 16:40:08 -39.235519 0.1103 BFGS: 169 16:40:08 -39.241616 0.1053 BFGS: 170 16:40:09 -39.248071 0.1041 BFGS: 171 16:40:09 -39.255931 0.1059 BFGS: 172 16:40:09 -39.267298 0.1085 BFGS: 173 16:40:10 -39.283093 0.1068 BFGS: 174 16:40:10 -39.304503 0.1037 BFGS: 175 16:40:10 -39.321387 0.0957 BFGS: 176 16:40:10 -39.332711 0.0915 BFGS: 177 16:40:11 -39.341587 0.0831 BFGS: 178 16:40:11 -39.346024 0.0854 BFGS: 179 16:40:11 -39.351344 0.0864 BFGS: 180 16:40:11 -39.358471 0.0820 BFGS: 181 16:40:11 -39.374377 0.0699 BFGS: 182 16:40:12 -39.394022 0.0777 BFGS: 183 16:40:12 -39.416550 0.0813 BFGS: 184 16:40:12 -39.434176 0.0762 BFGS: 185 16:40:13 -39.446296 0.0786 BFGS: 186 16:40:13 -39.453424 0.0835 BFGS: 187 16:40:13 -39.456328 0.0824 BFGS: 188 16:40:13 -39.461958 0.0763 BFGS: 189 16:40:13 -39.469014 0.0655 BFGS: 190 16:40:13 -39.479233 0.0750 BFGS: 191 16:40:14 -39.490705 0.0736 BFGS: 192 16:40:14 -39.500474 0.0509 BFGS: 193 16:40:14 -39.505640 0.0601 BFGS: 194 16:40:15 -39.507805 0.0597 BFGS: 195 16:40:15 -39.509380 0.0557 BFGS: 196 16:40:15 -39.511618 0.0490 BFGS: 197 16:40:15 -39.515164 0.0415 BFGS: 198 16:40:16 -39.520047 0.0391 BFGS: 199 16:40:16 -39.524400 0.0386 BFGS: 200 16:40:16 -39.526484 0.0307 BFGS: 201 16:40:17 -39.527111 0.0226 BFGS: 202 16:40:17 -39.527415 0.0231 BFGS: 203 16:40:17 -39.527771 0.0228 BFGS: 204 16:40:18 -39.528290 0.0196 BFGS: 205 16:40:18 -39.529133 0.0173 BFGS: 206 16:40:18 -39.530366 0.0156 BFGS: 207 16:40:18 -39.531622 0.0151 BFGS: 208 16:40:19 -39.532288 0.0137 BFGS: 209 16:40:19 -39.532470 0.0138 BFGS: 210 16:40:19 -39.532541 0.0139 BFGS: 211 16:40:19 -39.532657 0.0138 BFGS: 212 16:40:20 -39.532913 0.0133 BFGS: 213 16:40:20 -39.533442 0.0151 BFGS: 214 16:40:20 -39.534302 0.0165 BFGS: 215 16:40:20 -39.535177 0.0130 BFGS: 216 16:40:21 -39.535641 0.0155 BFGS: 217 16:40:21 -39.535811 0.0163 BFGS: 218 16:40:21 -39.535957 0.0164 BFGS: 219 16:40:21 -39.536298 0.0163 BFGS: 220 16:40:22 -39.537030 0.0189 BFGS: 221 16:40:22 -39.538520 0.0228 BFGS: 222 16:40:22 -39.540246 0.0188 BFGS: 223 16:40:22 -39.541463 0.0121 BFGS: 224 16:40:23 -39.541846 0.0109 BFGS: 225 16:40:23 -39.541926 0.0104 BFGS: 226 16:40:23 -39.542043 0.0098 BFGS: 227 16:40:23 -39.542296 0.0088 BFGS: 228 16:40:23 -39.542796 0.0079 BFGS: 229 16:40:24 -39.543486 0.0091 BFGS: 230 16:40:24 -39.543991 0.0104 BFGS: 231 16:40:24 -39.544141 0.0101 BFGS: 232 16:40:24 -39.544164 0.0094 BFGS: 233 16:40:24 -39.544177 0.0087 BFGS: 234 16:40:25 -39.544213 0.0076 BFGS: 235 16:40:25 -39.544283 0.0065 BFGS: 236 16:40:25 -39.544402 0.0054 BFGS: 237 16:40:25 -39.544520 0.0053 BFGS: 238 16:40:26 -39.544582 0.0057 BFGS: 239 16:40:26 -39.544607 0.0067 BFGS: 240 16:40:26 -39.544631 0.0075 BFGS: 241 16:40:26 -39.544688 0.0086 BFGS: 242 16:40:27 -39.544811 0.0094 BFGS: 243 16:40:27 -39.545029 0.0090 BFGS: 244 16:40:27 -39.545270 0.0061 BFGS: 245 16:40:27 -39.545399 0.0056 BFGS: 246 16:40:28 -39.545430 0.0047 BFGS: 247 16:40:28 -39.545440 0.0042 BFGS: 248 16:40:28 -39.545458 0.0034 BFGS: 249 16:40:28 -39.545497 0.0031 BFGS: 250 16:40:28 -39.545569 0.0032 BFGS: 251 16:40:28 -39.545650 0.0024 BFGS: 252 16:40:29 -39.545694 0.0016 BFGS: 253 16:40:29 -39.545702 0.0016 BFGS: 254 16:40:29 -39.545703 0.0016 BFGS: 255 16:40:29 -39.545704 0.0016 BFGS: 256 16:40:29 -39.545706 0.0015 BFGS: 257 16:40:29 -39.545710 0.0014 BFGS: 258 16:40:29 -39.545717 0.0013 BFGS: 259 16:40:30 -39.545722 0.0011 BFGS: 260 16:40:30 -39.545724 0.0011 BFGS: 261 16:40:30 -39.545724 0.0011 BFGS: 262 16:40:31 -39.545724 0.0011 BFGS: 263 16:40:31 -39.545725 0.0010 BFGS: 264 16:40:31 -39.545727 0.0009 BFGS: 265 16:40:31 -39.545729 0.0007 BFGS: 266 16:40:31 -39.545732 0.0005 BFGS: 267 16:40:31 -39.545733 0.0002 BFGS: 268 16:40:32 -39.545733 0.0002 BFGS: 269 16:40:32 -39.545733 0.0002 BFGS: 270 16:40:32 -39.545733 0.0002 BFGS: 271 16:40:32 -39.545733 0.0002 BFGS: 272 16:40:32 -39.545733 0.0002 BFGS: 273 16:40:33 -39.545733 0.0002 BFGS: 274 16:40:33 -39.545733 0.0001 BFGS: 275 16:40:33 -39.545733 0.0001 BFGS: 276 16:40:33 -39.545733 0.0001 BFGS: 277 16:40:34 -39.545733 0.0001 BFGS: 278 16:40:34 -39.545733 0.0001 BFGS: 279 16:40:34 -39.545733 0.0001 BFGS: 280 16:40:34 -39.545733 0.0001 BFGS: 281 16:40:35 -39.545733 0.0001 BFGS: 282 16:40:35 -39.545734 0.0001 BFGS: 283 16:40:35 -39.545734 0.0000 BFGS: 284 16:40:35 -39.545734 0.0000 BFGS: 285 16:40:35 -39.545734 0.0000 BFGS: 286 16:40:35 -39.545734 0.0000 BFGS: 287 16:40:35 -39.545734 0.0000 BFGS: 288 16:40:36 -39.545734 0.0000 Minimization converged after 288 steps. Maximum force component: 7.454967852673494e-09 eV/Angstrom Maximum stress component: 7.89272075010008e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[1.24515911e-01 0.00000000e+00 0.00000000e+00] [8.75484089e-01 6.31621584e-35 5.00000000e-01] [6.24515911e-01 5.00000000e-01 0.00000000e+00] [3.75484089e-01 5.00000000e-01 5.00000000e-01] [3.74509618e-01 2.50156509e-01 2.24711399e-06] [6.25490382e-01 7.49843491e-01 5.00002247e-01] [6.25490382e-01 2.50156509e-01 4.99997753e-01] [3.74509618e-01 7.49843491e-01 9.99997753e-01] [8.74509618e-01 7.50156509e-01 2.24711399e-06] [1.25490382e-01 2.49843491e-01 5.00002247e-01] [1.25490382e-01 7.50156509e-01 4.99997753e-01] [8.74509618e-01 2.49843491e-01 9.99997753e-01] [6.24383697e-01 9.70638783e-01 9.25771815e-01] [3.75616303e-01 2.93612165e-02 4.25771815e-01] [3.75616303e-01 9.70638783e-01 5.74228185e-01] [6.24383697e-01 2.93612165e-02 7.42281849e-02] [1.24383697e-01 4.70638783e-01 9.25771815e-01] [8.75616303e-01 5.29361217e-01 4.25771815e-01] [8.75616303e-01 4.70638783e-01 5.74228185e-01] [1.24383697e-01 5.29361217e-01 7.42281849e-02] [3.51846274e-01 3.34300429e-02 8.58269702e-01] [6.48153726e-01 9.66569957e-01 3.58269702e-01] [6.48153726e-01 3.34300429e-02 6.41730298e-01] [3.51846274e-01 9.66569957e-01 1.41730298e-01] [8.51846274e-01 5.33430043e-01 8.58269702e-01] [1.48153726e-01 4.66569957e-01 3.58269702e-01] [1.48153726e-01 5.33430043e-01 6.41730298e-01] [8.51846274e-01 4.66569957e-01 1.41730298e-01] [8.96759127e-01 3.36559653e-02 8.57862402e-01] [1.03240873e-01 9.66344035e-01 3.57862402e-01] [1.03240873e-01 3.36559653e-02 6.42137598e-01] [8.96759127e-01 9.66344035e-01 1.42137598e-01] [3.96759127e-01 5.33655965e-01 8.57862402e-01] [6.03240873e-01 4.66344035e-01 3.57862402e-01] [6.03240873e-01 5.33655965e-01 6.42137598e-01] [3.96759127e-01 4.66344035e-01 1.42137598e-01] [6.19640441e-01 2.68740698e-01 7.95978007e-01] [3.80359559e-01 7.31259302e-01 2.95978007e-01] [3.80359559e-01 2.68740698e-01 7.04021993e-01] [6.19640441e-01 7.31259302e-01 2.04021993e-01] [1.19640441e-01 7.68740698e-01 7.95978007e-01] [8.80359559e-01 2.31259302e-01 2.95978007e-01] [8.80359559e-01 7.68740698e-01 7.04021993e-01] [1.19640441e-01 2.31259302e-01 2.04021993e-01] [6.30354132e-01 7.77745078e-01 7.84371289e-01] [3.69645868e-01 2.22254922e-01 2.84371289e-01] [3.69645868e-01 7.77745078e-01 7.15628711e-01] [6.30354132e-01 2.22254922e-01 2.15628711e-01] [1.30354132e-01 2.77745078e-01 7.84371289e-01] [8.69645868e-01 7.22254922e-01 2.84371289e-01] [8.69645868e-01 2.77745078e-01 7.15628711e-01] [1.30354132e-01 7.22254922e-01 2.15628711e-01]] cellpar = Cell([15.893126074200989, 9.530104868671385, 30.16935771927631]) forces = [[-2.51396295e-10 -2.93669029e-32 0.00000000e+00] [ 2.51396295e-10 0.00000000e+00 0.00000000e+00] [-2.51396295e-10 0.00000000e+00 0.00000000e+00] [ 2.51396295e-10 -5.87338059e-32 0.00000000e+00] [-3.82541824e-09 3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 -3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 3.48591400e-09 1.20963015e-09] [-3.82541824e-09 -3.48591400e-09 1.20963015e-09] [-3.82541824e-09 3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 -3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 3.48591400e-09 1.20963015e-09] [-3.82541824e-09 -3.48591400e-09 1.20963015e-09] [ 5.33307250e-09 -2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 -2.44539004e-10 1.30175614e-09] [ 5.33307250e-09 2.44539004e-10 1.30175614e-09] [ 5.33307250e-09 -2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 -2.44539004e-10 1.30175614e-09] [ 5.33307250e-09 2.44539004e-10 1.30175614e-09] [-2.20055050e-09 -4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 -4.16877529e-09 -8.88386103e-10] [-2.20055050e-09 4.16877529e-09 -8.88386103e-10] [-2.20055050e-09 -4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 -4.16877529e-09 -8.88386103e-10] [-2.20055050e-09 4.16877529e-09 -8.88386103e-10] [-3.03784279e-09 4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 -4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 4.76781816e-09 1.22525720e-09] [-3.03784279e-09 -4.76781816e-09 1.22525720e-09] [-3.03784279e-09 4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 -4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 4.76781816e-09 1.22525720e-09] [-3.03784279e-09 -4.76781816e-09 1.22525720e-09] [-2.74687991e-09 6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 -6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 6.24878381e-09 5.27345192e-09] [-2.74687991e-09 -6.24878381e-09 5.27345192e-09] [-2.74687991e-09 6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 -6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 6.24878381e-09 5.27345192e-09] [-2.74687991e-09 -6.24878381e-09 5.27345192e-09] [ 1.36368087e-09 -7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 -7.45496785e-09 4.82903773e-09] [ 1.36368087e-09 7.45496785e-09 4.82903773e-09] [ 1.36368087e-09 -7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 -7.45496785e-09 4.82903773e-09] [ 1.36368087e-09 7.45496785e-09 4.82903773e-09]] stress = [-7.89272075e-11 -5.94119534e-11 -1.48952495e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7604948760701687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0