element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a Parameter names: ['a', 'b/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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 18:58:24 -138.983826 2.3201 BFGS: 1 18:58:24 -139.615252 0.8008 BFGS: 2 18:58:24 -139.710458 0.3775 BFGS: 3 18:58:24 -139.756051 0.2696 BFGS: 4 18:58:24 -139.790094 0.2262 BFGS: 5 18:58:24 -139.807392 0.2125 BFGS: 6 18:58:24 -139.825512 0.2352 BFGS: 7 18:58:24 -139.860640 0.2874 BFGS: 8 18:58:24 -139.906125 0.4145 BFGS: 9 18:58:24 -139.963924 0.4482 BFGS: 10 18:58:24 -140.012657 0.4096 BFGS: 11 18:58:24 -140.061865 0.3074 BFGS: 12 18:58:25 -140.096071 0.3075 BFGS: 13 18:58:25 -140.128259 0.3089 BFGS: 14 18:58:25 -140.159337 0.2931 BFGS: 15 18:58:25 -140.180226 0.2834 BFGS: 16 18:58:25 -140.211508 0.2757 BFGS: 17 18:58:25 -140.236808 0.2769 BFGS: 18 18:58:25 -140.274880 0.3064 BFGS: 19 18:58:25 -140.301556 0.3286 BFGS: 20 18:58:25 -140.343414 0.3533 BFGS: 21 18:58:25 -140.380309 0.3609 BFGS: 22 18:58:25 -140.408757 0.3762 BFGS: 23 18:58:25 -140.471228 0.3759 BFGS: 24 18:58:26 -140.505794 0.3794 BFGS: 25 18:58:26 -140.531676 0.3754 BFGS: 26 18:58:26 -140.560496 0.3676 BFGS: 27 18:58:26 -140.632239 0.3588 BFGS: 28 18:58:26 -140.665657 0.3420 BFGS: 29 18:58:26 -140.695382 0.3355 BFGS: 30 18:58:26 -140.740661 0.3304 BFGS: 31 18:58:26 -140.794035 0.3283 BFGS: 32 18:58:26 -140.829051 0.3301 BFGS: 33 18:58:26 -140.867965 0.3337 BFGS: 34 18:58:26 -140.896880 0.3446 BFGS: 35 18:58:26 -140.936111 0.3494 BFGS: 36 18:58:26 -140.970133 0.3553 BFGS: 37 18:58:27 -141.009544 0.3580 BFGS: 38 18:58:27 -141.044256 0.3600 BFGS: 39 18:58:27 -141.088569 0.3617 BFGS: 40 18:58:27 -141.122458 0.3578 BFGS: 41 18:58:27 -141.150194 0.3567 BFGS: 42 18:58:27 -141.198884 0.3437 BFGS: 43 18:58:27 -141.225322 0.3473 BFGS: 44 18:58:27 -141.266759 0.3417 BFGS: 45 18:58:27 -141.305034 0.3441 BFGS: 46 18:58:27 -141.348504 0.3457 BFGS: 47 18:58:27 -141.373911 0.3470 BFGS: 48 18:58:27 -141.403292 0.3457 BFGS: 49 18:58:27 -141.439866 0.3440 BFGS: 50 18:58:27 -141.465223 0.3418 BFGS: 51 18:58:28 -141.490646 0.3378 BFGS: 52 18:58:28 -141.515443 0.3329 BFGS: 53 18:58:28 -141.540072 0.3269 BFGS: 54 18:58:28 -141.572241 0.3201 BFGS: 55 18:58:28 -141.603363 0.3116 BFGS: 56 18:58:28 -141.634512 0.3035 BFGS: 57 18:58:28 -141.658716 0.2948 BFGS: 58 18:58:28 -141.680822 0.2857 BFGS: 59 18:58:28 -141.703545 0.2756 BFGS: 60 18:58:28 -141.724418 0.2647 BFGS: 61 18:58:28 -141.744440 0.2534 BFGS: 62 18:58:28 -141.784091 0.2417 BFGS: 63 18:58:29 -141.816132 0.2292 BFGS: 64 18:58:29 -141.834008 0.2171 BFGS: 65 18:58:29 -141.851044 0.2042 BFGS: 66 18:58:29 -141.867558 0.1896 BFGS: 67 18:58:29 -141.885056 0.1777 BFGS: 68 18:58:29 -141.900093 0.1675 BFGS: 69 18:58:29 -141.917343 0.1686 BFGS: 70 18:58:29 -141.933661 0.1570 BFGS: 71 18:58:29 -141.947591 0.1637 BFGS: 72 18:58:29 -141.966387 0.1545 BFGS: 73 18:58:29 -141.991059 0.1628 BFGS: 74 18:58:29 -142.002708 0.1601 BFGS: 75 18:58:30 -142.013711 0.1652 BFGS: 76 18:58:30 -142.033325 0.1675 BFGS: 77 18:58:30 -142.044116 0.1739 BFGS: 78 18:58:30 -142.070221 0.1801 BFGS: 79 18:58:30 -142.086924 0.1876 BFGS: 80 18:58:30 -142.097726 0.1956 BFGS: 81 18:58:30 -142.108722 0.2046 BFGS: 82 18:58:30 -142.132974 0.2147 BFGS: 83 18:58:30 -142.144304 0.2235 BFGS: 84 18:58:30 -142.164652 0.2362 BFGS: 85 18:58:30 -142.189373 0.2445 BFGS: 86 18:58:31 -142.208932 0.2563 BFGS: 87 18:58:31 -142.227269 0.2693 BFGS: 88 18:58:31 -142.268196 0.2808 BFGS: 89 18:58:31 -142.286741 0.2889 BFGS: 90 18:58:31 -142.312870 0.2990 BFGS: 91 18:58:31 -142.331003 0.3076 BFGS: 92 18:58:31 -142.357879 0.3189 BFGS: 93 18:58:31 -142.381559 0.3237 BFGS: 94 18:58:31 -142.421579 0.3220 BFGS: 95 18:58:31 -142.461954 0.2956 BFGS: 96 18:58:31 -142.492751 0.2668 BFGS: 97 18:58:32 -142.515324 0.2545 BFGS: 98 18:58:32 -142.518255 0.2173 BFGS: 99 18:58:32 -142.534226 0.1849 BFGS: 100 18:58:32 -142.538297 0.1677 BFGS: 101 18:58:32 -142.534146 0.1482 BFGS: 102 18:58:32 -142.534791 0.1360 BFGS: 103 18:58:32 -142.542404 0.1342 BFGS: 104 18:58:32 -142.548054 0.1359 BFGS: 105 18:58:32 -142.556162 0.1458 BFGS: 106 18:58:32 -142.573596 0.1716 BFGS: 107 18:58:33 -142.566451 0.1941 BFGS: 108 18:58:33 -142.578850 0.1843 BFGS: 109 18:58:33 -142.594803 0.1595 BFGS: 110 18:58:33 -142.612549 0.1328 BFGS: 111 18:58:33 -142.636184 0.1107 BFGS: 112 18:58:33 -142.641921 0.1020 BFGS: 113 18:58:33 -142.647604 0.0950 BFGS: 114 18:58:33 -142.653257 0.0797 BFGS: 115 18:58:33 -142.680898 0.0951 BFGS: 116 18:58:33 -142.696363 0.1486 BFGS: 117 18:58:33 -142.690917 0.1789 BFGS: 118 18:58:34 -142.688572 0.1858 BFGS: 119 18:58:34 -142.703689 0.1757 BFGS: 120 18:58:34 -142.710476 0.1847 BFGS: 121 18:58:34 -142.742003 0.1870 BFGS: 122 18:58:34 -142.774616 0.2382 BFGS: 123 18:58:34 -142.791486 0.2220 BFGS: 124 18:58:34 -142.812321 0.2589 BFGS: 125 18:58:34 -142.826493 0.2294 BFGS: 126 18:58:34 -142.837608 0.2318 BFGS: 127 18:58:34 -142.871136 0.1984 BFGS: 128 18:58:35 -142.881257 0.2047 BFGS: 129 18:58:35 -142.928228 0.1667 BFGS: 130 18:58:35 -142.938762 0.1489 BFGS: 131 18:58:35 -142.949050 0.1499 BFGS: 132 18:58:35 -142.976901 0.1568 BFGS: 133 18:58:35 -142.986652 0.1623 BFGS: 134 18:58:35 -142.994993 0.1640 BFGS: 135 18:58:35 -143.015156 0.1655 BFGS: 136 18:58:35 -143.028609 0.1600 BFGS: 137 18:58:35 -143.036607 0.1766 BFGS: 138 18:58:35 -143.049060 0.1484 BFGS: 139 18:58:36 -143.052012 0.4149 BFGS: 140 18:58:36 -143.056457 0.2462 BFGS: 141 18:58:36 -143.075501 0.1429 BFGS: 142 18:58:36 -143.083090 0.1105 BFGS: 143 18:58:36 -143.094805 0.1097 BFGS: 144 18:58:36 -143.102926 0.1102 BFGS: 145 18:58:36 -143.106971 0.1069 BFGS: 146 18:58:36 -143.118080 0.1308 BFGS: 147 18:58:36 -143.144389 0.1249 BFGS: 148 18:58:37 -143.148853 0.1140 BFGS: 149 18:58:37 -143.152170 0.1185 BFGS: 150 18:58:37 -143.155471 0.1259 BFGS: 151 18:58:37 -143.160841 0.1606 BFGS: 152 18:58:37 -143.174384 0.1897 BFGS: 153 18:58:37 -143.185147 0.1748 BFGS: 154 18:58:37 -143.196875 0.1041 BFGS: 155 18:58:37 -143.199419 0.1094 BFGS: 156 18:58:37 -143.197869 0.0980 BFGS: 157 18:58:37 -143.201405 0.0688 BFGS: 158 18:58:38 -143.204408 0.0615 BFGS: 159 18:58:38 -143.231596 0.0596 BFGS: 160 18:58:38 -143.240574 0.0644 BFGS: 161 18:58:38 -143.256826 0.0611 BFGS: 162 18:58:38 -143.259440 0.0653 BFGS: 163 18:58:38 -143.262300 0.0875 BFGS: 164 18:58:38 -143.270039 0.0972 BFGS: 165 18:58:38 -143.275145 0.0846 BFGS: 166 18:58:38 -143.274284 0.0919 BFGS: 167 18:58:38 -143.272899 0.0891 BFGS: 168 18:58:39 -143.264419 0.0729 BFGS: 169 18:58:39 -143.266712 0.0873 BFGS: 170 18:58:39 -143.269977 0.1119 BFGS: 171 18:58:39 -143.265859 0.1278 BFGS: 172 18:58:39 -143.277870 0.1349 BFGS: 173 18:58:39 -143.285625 0.1427 BFGS: 174 18:58:39 -143.296422 0.1706 BFGS: 175 18:58:39 -143.327696 0.2037 BFGS: 176 18:58:39 -143.341160 0.2072 BFGS: 177 18:58:39 -143.352423 0.2361 BFGS: 178 18:58:40 -143.362006 0.2637 BFGS: 179 18:58:40 -143.370710 0.2866 BFGS: 180 18:58:40 -143.376050 0.3092 BFGS: 181 18:58:40 -143.384686 0.3265 BFGS: 182 18:58:40 -143.389039 0.3394 BFGS: 183 18:58:40 -143.425729 0.3484 BFGS: 184 18:58:40 -143.433070 0.3528 BFGS: 185 18:58:40 -143.449482 0.3524 BFGS: 186 18:58:40 -143.456053 0.3468 BFGS: 187 18:58:41 -143.462840 0.3335 BFGS: 188 18:58:41 -143.471912 0.3219 BFGS: 189 18:58:41 -143.479625 0.2966 BFGS: 190 18:58:41 -143.497624 0.2855 BFGS: 191 18:58:41 -143.506397 0.2331 BFGS: 192 18:58:41 -143.504947 0.2190 BFGS: 193 18:58:41 -143.517330 0.1630 BFGS: 194 18:58:41 -143.537686 0.0974 BFGS: 195 18:58:41 -143.540973 0.1133 BFGS: 196 18:58:42 -143.539676 0.1558 BFGS: 197 18:58:42 -143.550359 0.1637 BFGS: 198 18:58:42 -143.555002 0.1494 BFGS: 199 18:58:42 -143.559651 0.0912 BFGS: 200 18:58:42 -143.565479 0.0730 BFGS: 201 18:58:42 -143.567383 0.0786 BFGS: 202 18:58:42 -143.563004 0.0857 BFGS: 203 18:58:42 -143.564908 0.0898 BFGS: 204 18:58:42 -143.570805 0.0888 BFGS: 205 18:58:42 -143.569109 0.0966 BFGS: 206 18:58:43 -143.573128 0.1040 BFGS: 207 18:58:43 -143.575888 0.1251 BFGS: 208 18:58:43 -143.587517 0.1379 BFGS: 209 18:58:43 -143.591171 0.1506 BFGS: 210 18:58:43 -143.591330 0.1561 BFGS: 211 18:58:43 -143.596209 0.1566 BFGS: 212 18:58:43 -143.590347 0.1485 BFGS: 213 18:58:43 -143.600077 0.1219 BFGS: 214 18:58:43 -143.605439 0.1022 BFGS: 215 18:58:44 -143.602203 0.0912 BFGS: 216 18:58:44 -143.605362 0.0942 BFGS: 217 18:58:44 -143.605639 0.0943 BFGS: 218 18:58:44 -143.600430 0.0859 BFGS: 219 18:58:44 -143.604425 0.0741 BFGS: 220 18:58:44 -143.609865 0.0678 BFGS: 221 18:58:44 -143.611750 0.0634 BFGS: 222 18:58:44 -143.613417 0.0586 BFGS: 223 18:58:44 -143.616237 0.0540 BFGS: 224 18:58:45 -143.617950 0.0631 BFGS: 225 18:58:45 -143.613098 0.0721 BFGS: 226 18:58:45 -143.607478 0.0729 BFGS: 227 18:58:45 -143.610267 0.0777 BFGS: 228 18:58:45 -143.612936 0.0847 BFGS: 229 18:58:45 -143.611840 0.0893 BFGS: 230 18:58:45 -143.614867 0.0977 BFGS: 231 18:58:45 -143.617391 0.1095 BFGS: 232 18:58:45 -143.620336 0.1179 BFGS: 233 18:58:46 -143.634033 0.1217 BFGS: 234 18:58:46 -143.636687 0.1239 BFGS: 235 18:58:46 -143.639428 0.1235 BFGS: 236 18:58:46 -143.644080 0.1212 BFGS: 237 18:58:46 -143.646317 0.1174 BFGS: 238 18:58:46 -143.648345 0.1107 BFGS: 239 18:58:46 -143.650191 0.1012 BFGS: 240 18:58:46 -143.652782 0.0885 BFGS: 241 18:58:46 -143.654821 0.0713 BFGS: 242 18:58:47 -143.648906 0.0633 BFGS: 243 18:58:47 -143.642140 0.0611 BFGS: 244 18:58:47 -143.636758 0.0826 BFGS: 245 18:58:47 -143.639423 0.0747 BFGS: 246 18:58:47 -143.641500 0.0522 BFGS: 247 18:58:47 -143.642480 0.0262 BFGS: 248 18:58:47 -143.643027 0.0263 BFGS: 249 18:58:47 -143.643340 0.0280 BFGS: 250 18:58:47 -143.643484 0.0263 BFGS: 251 18:58:48 -143.643606 0.0249 BFGS: 252 18:58:48 -143.643831 0.0225 BFGS: 253 18:58:48 -143.647605 0.0223 BFGS: 254 18:58:48 -143.640124 0.0361 BFGS: 255 18:58:48 -143.643254 0.0475 BFGS: 256 18:58:48 -143.644184 0.0338 BFGS: 257 18:58:48 -143.641394 0.0240 BFGS: 258 18:58:48 -143.649694 0.0240 BFGS: 259 18:58:48 -143.649835 0.0248 BFGS: 260 18:58:49 -143.649943 0.0244 BFGS: 261 18:58:49 -143.645287 0.0224 BFGS: 262 18:58:49 -143.645367 0.0216 BFGS: 263 18:58:49 -143.645459 0.0214 BFGS: 264 18:58:49 -143.645564 0.0228 BFGS: 265 18:58:49 -143.645817 0.0253 BFGS: 266 18:58:49 -143.646268 0.0301 BFGS: 267 18:58:49 -143.647029 0.0407 BFGS: 268 18:58:49 -143.649825 0.0446 BFGS: 269 18:58:50 -143.647644 0.0454 BFGS: 270 18:58:50 -143.648575 0.0452 BFGS: 271 18:58:50 -143.663860 0.0433 BFGS: 272 18:58:50 -143.664846 0.0412 BFGS: 273 18:58:50 -143.665863 0.0396 BFGS: 274 18:58:50 -143.666873 0.0377 BFGS: 275 18:58:50 -143.679964 0.0349 BFGS: 276 18:58:50 -143.680898 0.0338 BFGS: 277 18:58:50 -143.681772 0.0315 BFGS: 278 18:58:51 -143.685004 0.0277 BFGS: 279 18:58:51 -143.690130 0.0252 BFGS: 280 18:58:51 -143.678831 0.0216 BFGS: 281 18:58:51 -143.687820 0.0212 BFGS: 282 18:58:51 -143.688291 0.0193 BFGS: 283 18:58:51 -143.677265 0.0177 BFGS: 284 18:58:51 -143.677621 0.0178 BFGS: 285 18:58:51 -143.677885 0.0184 BFGS: 286 18:58:51 -143.687165 0.0193 BFGS: 287 18:58:52 -143.678284 0.0201 BFGS: 288 18:58:52 -143.678681 0.0231 BFGS: 289 18:58:52 -143.679025 0.0250 BFGS: 290 18:58:52 -143.680602 0.0256 BFGS: 291 18:58:52 -143.680928 0.0264 BFGS: 292 18:58:52 -143.672319 0.0262 BFGS: 293 18:58:52 -143.662141 0.0250 BFGS: 294 18:58:52 -143.662693 0.0238 BFGS: 295 18:58:52 -143.663720 0.0397 BFGS: 296 18:58:52 -143.660856 0.0447 BFGS: 297 18:58:53 -143.661872 0.0466 BFGS: 298 18:58:53 -143.641807 0.0411 BFGS: 299 18:58:53 -143.635077 0.0407 BFGS: 300 18:58:53 -143.635899 0.0319 BFGS: 301 18:58:53 -143.630772 0.0257 BFGS: 302 18:58:53 -143.631260 0.0290 BFGS: 303 18:58:53 -143.626983 0.0160 BFGS: 304 18:58:53 -143.627436 0.0160 BFGS: 305 18:58:53 -143.627919 0.0211 BFGS: 306 18:58:54 -143.628543 0.0400 BFGS: 307 18:58:54 -143.629512 0.0350 BFGS: 308 18:58:54 -143.630331 0.0371 BFGS: 309 18:58:54 -143.631121 0.0419 BFGS: 310 18:58:54 -143.631934 0.0461 BFGS: 311 18:58:54 -143.632765 0.0509 BFGS: 312 18:58:54 -143.642302 0.0538 BFGS: 313 18:58:54 -143.652174 0.0636 BFGS: 314 18:58:54 -143.652881 0.0770 BFGS: 315 18:58:54 -143.653841 0.0733 BFGS: 316 18:58:55 -143.654943 0.0736 BFGS: 317 18:58:55 -143.656267 0.0712 BFGS: 318 18:58:55 -143.653476 0.0672 BFGS: 319 18:58:55 -143.655137 0.0654 BFGS: 320 18:58:55 -143.661240 0.1192 BFGS: 321 18:58:55 -143.661795 0.1220 BFGS: 322 18:58:55 -143.672772 0.1215 BFGS: 323 18:58:55 -143.673668 0.1147 BFGS: 324 18:58:55 -143.679049 0.0874 BFGS: 325 18:58:55 -143.683884 0.0942 BFGS: 326 18:58:56 -143.693127 0.1752 BFGS: 327 18:58:56 -143.675872 0.0831 BFGS: 328 18:58:56 -143.677898 0.0711 BFGS: 329 18:58:56 -143.681018 0.0545 BFGS: 330 18:58:56 -143.686358 0.0733 BFGS: 331 18:58:56 -143.689019 0.0733 BFGS: 332 18:58:56 -143.691390 0.0453 BFGS: 333 18:58:56 -143.711991 0.0585 BFGS: 334 18:58:56 -143.722654 0.0601 BFGS: 335 18:58:57 -143.722358 0.0651 BFGS: 336 18:58:57 -143.732616 0.0594 BFGS: 337 18:58:57 -143.733585 0.0571 BFGS: 338 18:58:57 -143.734875 0.0549 BFGS: 339 18:58:57 -143.738687 0.0558 BFGS: 340 18:58:57 -143.750195 0.0583 BFGS: 341 18:58:57 -143.751547 0.0609 BFGS: 342 18:58:57 -143.750449 0.0619 BFGS: 343 18:58:57 -143.750572 0.0625 BFGS: 344 18:58:58 -143.748402 0.0595 BFGS: 345 18:58:58 -143.760933 0.0737 BFGS: 346 18:58:58 -143.763983 0.0719 BFGS: 347 18:58:58 -143.764078 0.0775 BFGS: 348 18:58:58 -143.765154 0.0416 BFGS: 349 18:58:58 -143.765968 0.0329 BFGS: 350 18:58:58 -143.767550 0.0317 BFGS: 351 18:58:58 -143.768468 0.0319 BFGS: 352 18:58:58 -143.770625 0.0352 BFGS: 353 18:58:59 -143.765047 0.0417 BFGS: 354 18:58:59 -143.759549 0.0371 BFGS: 355 18:58:59 -143.760940 0.0362 BFGS: 356 18:58:59 -143.760956 0.0306 BFGS: 357 18:58:59 -143.750135 0.0292 BFGS: 358 18:58:59 -143.744851 0.0315 BFGS: 359 18:58:59 -143.746221 0.0314 BFGS: 360 18:58:59 -143.747352 0.0279 BFGS: 361 18:58:59 -143.748986 0.0267 BFGS: 362 18:59:00 -143.752487 0.0294 BFGS: 363 18:59:00 -143.752941 0.0315 BFGS: 364 18:59:00 -143.744261 0.0327 BFGS: 365 18:59:00 -143.744611 0.0346 BFGS: 366 18:59:00 -143.744878 0.0357 BFGS: 367 18:59:00 -143.745189 0.0380 BFGS: 368 18:59:00 -143.748650 0.0393 BFGS: 369 18:59:00 -143.748935 0.0406 BFGS: 370 18:59:01 -143.749162 0.0396 BFGS: 371 18:59:01 -143.750734 0.0359 BFGS: 372 18:59:01 -143.750927 0.0337 BFGS: 373 18:59:01 -143.751097 0.0379 BFGS: 374 18:59:01 -143.751168 0.0372 BFGS: 375 18:59:01 -143.751235 0.0430 BFGS: 376 18:59:01 -143.751260 0.0459 BFGS: 377 18:59:01 -143.751292 0.0539 BFGS: 378 18:59:01 -143.751294 0.0542 BFGS: 379 18:59:02 -143.751300 0.0548 BFGS: 380 18:59:02 -143.751305 0.0555 BFGS: 381 18:59:02 -143.751320 0.0561 BFGS: 382 18:59:02 -143.751353 0.0577 BFGS: 383 18:59:02 -143.751443 0.0593 BFGS: 384 18:59:02 -143.751672 0.0623 BFGS: 385 18:59:02 -143.752046 0.0648 BFGS: 386 18:59:02 -143.752792 0.0659 BFGS: 387 18:59:02 -143.754779 0.0615 BFGS: 388 18:59:03 -143.756166 0.0481 BFGS: 389 18:59:03 -143.751953 0.0328 BFGS: 390 18:59:03 -143.752530 0.0173 BFGS: 391 18:59:03 -143.752670 0.0069 BFGS: 392 18:59:03 -143.752709 0.0037 BFGS: 393 18:59:03 -143.752719 0.0030 BFGS: 394 18:59:03 -143.752724 0.0030 BFGS: 395 18:59:03 -143.752726 0.0030 BFGS: 396 18:59:03 -143.752726 0.0033 BFGS: 397 18:59:04 -143.752726 0.0035 BFGS: 398 18:59:04 -143.752724 0.0049 BFGS: 399 18:59:04 -143.752724 0.0051 BFGS: 400 18:59:04 -143.752724 0.0057 BFGS: 401 18:59:04 -143.752726 0.0066 BFGS: 402 18:59:04 -143.752734 0.0080 BFGS: 403 18:59:04 -143.752754 0.0095 BFGS: 404 18:59:04 -143.752793 0.0090 BFGS: 405 18:59:04 -143.755161 0.0049 BFGS: 406 18:59:05 -143.755163 0.0034 BFGS: 407 18:59:05 -143.755188 0.0010 BFGS: 408 18:59:05 -143.755190 0.0006 BFGS: 409 18:59:05 -143.755192 0.0003 BFGS: 410 18:59:05 -143.755192 0.0003 BFGS: 411 18:59:05 -143.755192 0.0003 BFGS: 412 18:59:05 -143.755191 0.0003 BFGS: 413 18:59:05 -143.755191 0.0004 BFGS: 414 18:59:05 -143.755191 0.0005 BFGS: 415 18:59:06 -143.755191 0.0008 BFGS: 416 18:59:06 -143.755191 0.0010 BFGS: 417 18:59:06 -143.755190 0.0011 BFGS: 418 18:59:06 -143.755190 0.0007 BFGS: 419 18:59:06 -143.755190 0.0002 BFGS: 420 18:59:06 -143.755190 0.0000 BFGS: 421 18:59:06 -143.755190 0.0000 BFGS: 422 18:59:06 -143.755190 0.0000 BFGS: 423 18:59:06 -143.755190 0.0000 BFGS: 424 18:59:07 -143.755190 0.0000 BFGS: 425 18:59:07 -143.755190 0.0000 BFGS: 426 18:59:07 -143.755190 0.0000 BFGS: 427 18:59:07 -143.755190 0.0000 BFGS: 428 18:59:07 -143.755190 0.0000 BFGS: 429 18:59:07 -143.755190 0.0000 BFGS: 430 18:59:07 -143.755190 0.0000 BFGS: 431 18:59:07 -143.755190 0.0000 Minimization converged after 431 steps. Maximum force component: 1.0155201445033046e-08 eV/Angstrom Maximum stress component: 3.1934418001806884e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.34866244e-01 4.06480595e-01 9.72603209e-01] [6.65133756e-01 5.93519405e-01 4.72603209e-01] [1.65133756e-01 9.06480595e-01 5.27396791e-01] [3.34866244e-01 9.35194050e-02 2.73967908e-02] [7.98013023e-01 6.75636979e-01 1.62234606e-01] [7.01986977e-01 3.24363021e-01 6.62234606e-01] [2.01986977e-01 1.75636979e-01 3.37765394e-01] [2.98013023e-01 8.24363021e-01 8.37765394e-01] [4.16365358e-01 3.44982119e-01 7.60673649e-01] [8.36346422e-02 6.55017881e-01 2.60673649e-01] [5.83634642e-01 8.44982119e-01 7.39326351e-01] [9.16365358e-01 1.55017881e-01 2.39326351e-01] [3.28435958e-01 4.93458254e-01 5.39101452e-01] [1.71564042e-01 5.06541746e-01 3.91014516e-02] [6.71564042e-01 9.93458254e-01 9.60898548e-01] [8.28435958e-01 6.54174573e-03 4.60898548e-01] [4.54629896e-01 7.76351858e-01 2.55518751e-01] [4.53701041e-02 2.23648142e-01 7.55518751e-01] [5.45370104e-01 2.76351858e-01 2.44481249e-01] [9.54629896e-01 7.23648142e-01 7.44481249e-01] [4.70399274e-01 9.94060054e-01 4.81338339e-01] [2.96007262e-02 5.93994583e-03 9.81338339e-01] [5.29600726e-01 4.94060054e-01 1.86616613e-02] [9.70399274e-01 5.05939946e-01 5.18661661e-01] [7.56226923e-01 6.03327544e-01 9.99601131e-01] [7.43773077e-01 3.96672456e-01 4.99601131e-01] [2.43773077e-01 1.03327544e-01 5.00398869e-01] [2.56226923e-01 8.96672456e-01 3.98869319e-04] [4.10823607e-01 5.47103109e-01 6.75518746e-01] [8.91763931e-02 4.52896891e-01 1.75518746e-01] [5.89176393e-01 4.71031094e-02 8.24481254e-01] [9.10823607e-01 9.52896891e-01 3.24481254e-01] [5.52413999e-01 9.00096224e-01 3.47670186e-01] [9.47586001e-01 9.99037763e-02 8.47670186e-01] [4.47586001e-01 4.00096224e-01 1.52329814e-01] [5.24139988e-02 5.99903776e-01 6.52329814e-01]] cellpar = Cell([7.1995809750019495, 4.38133379048052, 5.820907138639298]) forces = [[ 6.90978410e-10 -4.78638463e-09 8.46714152e-10] [-6.90978410e-10 4.78638463e-09 8.46714152e-10] [-6.90978410e-10 -4.78638463e-09 -8.46714152e-10] [ 6.90978410e-10 4.78638463e-09 -8.46714152e-10] [ 4.02937219e-10 1.01795966e-09 2.00416603e-09] [-4.02937219e-10 -1.01795966e-09 2.00416603e-09] [-4.02937219e-10 1.01795966e-09 -2.00416603e-09] [ 4.02937219e-10 -1.01795966e-09 -2.00416603e-09] [ 7.29503935e-10 1.06918807e-09 5.87344230e-10] [-7.29503935e-10 -1.06918807e-09 5.87344230e-10] [-7.29503935e-10 1.06918807e-09 -5.87344230e-10] [ 7.29503935e-10 -1.06918807e-09 -5.87344230e-10] [-1.25032543e-09 2.18769950e-09 -3.74552632e-09] [ 1.25032543e-09 -2.18769950e-09 -3.74552632e-09] [ 1.25032543e-09 2.18769950e-09 3.74552632e-09] [-1.25032543e-09 -2.18769950e-09 3.74552632e-09] [ 2.75499379e-10 3.31257527e-10 1.46346587e-09] [-2.75499379e-10 -3.31257527e-10 1.46346587e-09] [-2.75499379e-10 3.31257527e-10 -1.46346587e-09] [ 2.75499379e-10 -3.31257527e-10 -1.46346587e-09] [-1.26455242e-09 2.59460892e-10 5.51982852e-09] [ 1.26455242e-09 -2.59460892e-10 5.51982852e-09] [ 1.26455242e-09 2.59460892e-10 -5.51982852e-09] [-1.26455242e-09 -2.59460892e-10 -5.51982852e-09] [ 3.36472644e-09 3.69225380e-09 -1.97032644e-09] [-3.36472644e-09 -3.69225380e-09 -1.97032644e-09] [-3.36472644e-09 3.69225380e-09 1.97032644e-09] [ 3.36472644e-09 -3.69225380e-09 1.97032644e-09] [ 2.68549633e-09 -6.46801249e-10 3.85705946e-09] [-2.68549633e-09 6.46801249e-10 3.85705946e-09] [-2.68549633e-09 -6.46801249e-10 -3.85705946e-09] [ 2.68549633e-09 6.46801249e-10 -3.85705946e-09] [ 3.24237865e-09 -2.11529844e-09 -1.01552014e-08] [-3.24237865e-09 2.11529844e-09 -1.01552014e-08] [-3.24237865e-09 -2.11529844e-09 1.01552014e-08] [ 3.24237865e-09 2.11529844e-09 1.01552014e-08]] stress = [-3.19344180e-10 -1.71008760e-10 -2.32653061e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9641553667842135 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 18:59:10 -139.033397 1.8022 BFGS: 1 18:59:10 -139.504208 0.7693 BFGS: 2 18:59:10 -139.632782 0.3862 BFGS: 3 18:59:10 -139.677718 0.2612 BFGS: 4 18:59:11 -139.707429 0.2204 BFGS: 5 18:59:11 -139.718517 0.1530 BFGS: 6 18:59:11 -139.728034 0.1510 BFGS: 7 18:59:11 -139.750098 0.2525 BFGS: 8 18:59:11 -139.780361 0.3099 BFGS: 9 18:59:11 -139.824106 0.3232 BFGS: 10 18:59:11 -139.854465 0.3041 BFGS: 11 18:59:11 -139.881596 0.2345 BFGS: 12 18:59:11 -139.908729 0.2492 BFGS: 13 18:59:11 -139.935135 0.2544 BFGS: 14 18:59:11 -139.950791 0.2557 BFGS: 15 18:59:11 -139.975121 0.2535 BFGS: 16 18:59:11 -140.001435 0.2641 BFGS: 17 18:59:11 -140.035977 0.2868 BFGS: 18 18:59:12 -140.059286 0.3290 BFGS: 19 18:59:12 -140.087268 0.3479 BFGS: 20 18:59:12 -140.113457 0.3437 BFGS: 21 18:59:12 -140.138810 0.3313 BFGS: 22 18:59:12 -140.183079 0.3141 BFGS: 23 18:59:12 -140.208470 0.3024 BFGS: 24 18:59:12 -140.235069 0.2881 BFGS: 25 18:59:12 -140.268429 0.2776 BFGS: 26 18:59:12 -140.297217 0.2836 BFGS: 27 18:59:12 -140.334732 0.2883 BFGS: 28 18:59:12 -140.375422 0.2907 BFGS: 29 18:59:12 -140.415827 0.2907 BFGS: 30 18:59:12 -140.443944 0.2942 BFGS: 31 18:59:13 -140.473162 0.2939 BFGS: 32 18:59:13 -140.510911 0.2948 BFGS: 33 18:59:13 -140.538232 0.2908 BFGS: 34 18:59:13 -140.586101 0.2910 BFGS: 35 18:59:13 -140.624869 0.2981 BFGS: 36 18:59:13 -140.652629 0.3038 BFGS: 37 18:59:13 -140.688942 0.3070 BFGS: 38 18:59:13 -140.716605 0.3115 BFGS: 39 18:59:13 -140.744390 0.3136 BFGS: 40 18:59:13 -140.795964 0.3178 BFGS: 41 18:59:13 -140.828743 0.3199 BFGS: 42 18:59:13 -140.876566 0.3215 BFGS: 43 18:59:14 -140.902917 0.3229 BFGS: 44 18:59:14 -140.930389 0.3191 BFGS: 45 18:59:14 -140.957177 0.3166 BFGS: 46 18:59:14 -140.984233 0.3117 BFGS: 47 18:59:14 -141.016231 0.3062 BFGS: 48 18:59:14 -141.046076 0.3035 BFGS: 49 18:59:14 -141.085522 0.2969 BFGS: 50 18:59:14 -141.121230 0.2904 BFGS: 51 18:59:14 -141.154290 0.2892 BFGS: 52 18:59:14 -141.188188 0.2865 BFGS: 53 18:59:14 -141.218434 0.2853 BFGS: 54 18:59:14 -141.248981 0.2816 BFGS: 55 18:59:14 -141.276877 0.2786 BFGS: 56 18:59:15 -141.302103 0.2745 BFGS: 57 18:59:15 -141.333107 0.2717 BFGS: 58 18:59:15 -141.357166 0.2689 BFGS: 59 18:59:15 -141.397911 0.2668 BFGS: 60 18:59:15 -141.440715 0.2706 BFGS: 61 18:59:15 -141.464504 0.2708 BFGS: 62 18:59:15 -141.493496 0.2707 BFGS: 63 18:59:15 -141.516559 0.2700 BFGS: 64 18:59:15 -141.557694 0.2724 BFGS: 65 18:59:15 -141.579402 0.2722 BFGS: 66 18:59:15 -141.614823 0.2701 BFGS: 67 18:59:15 -141.646751 0.2708 BFGS: 68 18:59:16 -141.667800 0.2693 BFGS: 69 18:59:16 -141.688740 0.2669 BFGS: 70 18:59:16 -141.713919 0.2696 BFGS: 71 18:59:16 -141.739402 0.2739 BFGS: 72 18:59:16 -141.759103 0.2742 BFGS: 73 18:59:16 -141.786526 0.2744 BFGS: 74 18:59:16 -141.818894 0.2744 BFGS: 75 18:59:16 -141.837337 0.2715 BFGS: 76 18:59:16 -141.856269 0.2711 BFGS: 77 18:59:16 -141.873935 0.2672 BFGS: 78 18:59:17 -141.892426 0.2659 BFGS: 79 18:59:17 -141.924250 0.2612 BFGS: 80 18:59:17 -141.944355 0.2565 BFGS: 81 18:59:17 -141.968456 0.2493 BFGS: 82 18:59:17 -142.005281 0.2450 BFGS: 83 18:59:17 -142.021447 0.2372 BFGS: 84 18:59:17 -142.038882 0.2274 BFGS: 85 18:59:17 -142.054079 0.2161 BFGS: 86 18:59:17 -142.068582 0.2037 BFGS: 87 18:59:17 -142.095991 0.1906 BFGS: 88 18:59:17 -142.113763 0.1858 BFGS: 89 18:59:18 -142.135002 0.1714 BFGS: 90 18:59:18 -142.146737 0.1633 BFGS: 91 18:59:18 -142.162132 0.1481 BFGS: 92 18:59:18 -142.172709 0.1383 BFGS: 93 18:59:18 -142.192186 0.1387 BFGS: 94 18:59:18 -142.209104 0.1391 BFGS: 95 18:59:18 -142.232161 0.1384 BFGS: 96 18:59:18 -142.244020 0.1377 BFGS: 97 18:59:18 -142.254035 0.1387 BFGS: 98 18:59:18 -142.264357 0.1555 BFGS: 99 18:59:18 -142.277204 0.1723 BFGS: 100 18:59:19 -142.293071 0.1881 BFGS: 101 18:59:19 -142.307435 0.2028 BFGS: 102 18:59:19 -142.319551 0.2147 BFGS: 103 18:59:19 -142.329415 0.2251 BFGS: 104 18:59:19 -142.351753 0.2291 BFGS: 105 18:59:19 -142.371957 0.2350 BFGS: 106 18:59:19 -142.390288 0.2356 BFGS: 107 18:59:19 -142.452177 0.2367 BFGS: 108 18:59:19 -142.390733 0.3958 BFGS: 109 18:59:19 -142.445002 0.3381 BFGS: 110 18:59:20 -142.485090 0.3410 BFGS: 111 18:59:20 -142.510533 0.2176 BFGS: 112 18:59:20 -142.520885 0.1506 BFGS: 113 18:59:20 -142.540603 0.2384 BFGS: 114 18:59:20 -142.550088 0.2612 BFGS: 115 18:59:20 -142.592214 0.2426 BFGS: 116 18:59:20 -142.629673 0.1932 BFGS: 117 18:59:20 -142.645332 0.1595 BFGS: 118 18:59:20 -142.653125 0.2176 BFGS: 119 18:59:21 -142.655497 0.2439 BFGS: 120 18:59:21 -142.653046 0.2159 BFGS: 121 18:59:21 -142.658460 0.1891 BFGS: 122 18:59:21 -142.667730 0.1722 BFGS: 123 18:59:21 -142.676825 0.1346 BFGS: 124 18:59:21 -142.676935 0.1000 BFGS: 125 18:59:21 -142.679183 0.1143 BFGS: 126 18:59:21 -142.685027 0.1358 BFGS: 127 18:59:21 -142.692980 0.1637 BFGS: 128 18:59:21 -142.703754 0.1503 BFGS: 129 18:59:21 -142.712860 0.1540 BFGS: 130 18:59:22 -142.720455 0.1394 BFGS: 131 18:59:22 -142.738142 0.1025 BFGS: 132 18:59:22 -142.743307 0.0841 BFGS: 133 18:59:22 -142.746059 0.0878 BFGS: 134 18:59:22 -142.750884 0.0999 BFGS: 135 18:59:22 -142.759218 0.1117 BFGS: 136 18:59:22 -142.762395 0.1035 BFGS: 137 18:59:22 -142.764219 0.0830 BFGS: 138 18:59:22 -142.769152 0.0829 BFGS: 139 18:59:22 -142.770241 0.0841 BFGS: 140 18:59:23 -142.772196 0.0964 BFGS: 141 18:59:23 -142.772259 0.1026 BFGS: 142 18:59:23 -142.775856 0.1168 BFGS: 143 18:59:23 -142.775439 0.1143 BFGS: 144 18:59:23 -142.773805 0.1069 BFGS: 145 18:59:23 -142.772549 0.0944 BFGS: 146 18:59:23 -142.765982 0.0954 BFGS: 147 18:59:23 -142.766190 0.0951 BFGS: 148 18:59:23 -142.769596 0.0926 BFGS: 149 18:59:23 -142.773120 0.0894 BFGS: 150 18:59:24 -142.776722 0.0923 BFGS: 151 18:59:24 -142.795087 0.0901 BFGS: 152 18:59:24 -142.798528 0.0977 BFGS: 153 18:59:24 -142.803454 0.1165 BFGS: 154 18:59:24 -142.809237 0.1237 BFGS: 155 18:59:24 -142.822292 0.1294 BFGS: 156 18:59:24 -142.828210 0.1385 BFGS: 157 18:59:24 -142.840594 0.1397 BFGS: 158 18:59:24 -142.840937 0.1378 BFGS: 159 18:59:24 -142.856703 0.1306 BFGS: 160 18:59:25 -142.857939 0.1303 BFGS: 161 18:59:25 -142.862886 0.1258 BFGS: 162 18:59:25 -142.876766 0.1192 BFGS: 163 18:59:25 -142.881668 0.1152 BFGS: 164 18:59:25 -142.886505 0.1127 BFGS: 165 18:59:25 -142.887363 0.1079 BFGS: 166 18:59:25 -142.888615 0.1045 BFGS: 167 18:59:25 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457 18:59:55 -143.848471 0.0738 BFGS: 458 18:59:55 -143.848471 0.0738 BFGS: 459 18:59:55 -143.848471 0.0738 BFGS: 460 18:59:55 -143.848471 0.0738 BFGS: 461 18:59:55 -143.848471 0.0738 BFGS: 462 18:59:56 -143.848471 0.0738 BFGS: 463 18:59:56 -143.848471 0.0738 BFGS: 464 18:59:56 -143.848471 0.0738 BFGS: 465 18:59:56 -143.848471 0.0738 BFGS: 466 18:59:56 -143.848471 0.0738 BFGS: 467 18:59:56 -143.848471 0.0738 BFGS: 468 18:59:56 -143.848471 0.0738 BFGS: 469 18:59:56 -143.848471 0.0738 BFGS: 470 18:59:56 -143.848471 0.0738 BFGS: 471 18:59:56 -143.848471 0.0738 BFGS: 472 18:59:57 -143.848470 0.0739 BFGS: 473 18:59:57 -143.848470 0.0739 BFGS: 474 18:59:57 -143.848470 0.0740 BFGS: 475 18:59:57 -143.848470 0.0741 BFGS: 476 18:59:57 -143.848469 0.0742 BFGS: 477 18:59:57 -143.848469 0.0745 BFGS: 478 18:59:57 -143.848469 0.0750 BFGS: 479 18:59:57 -143.848471 0.0757 BFGS: 480 18:59:57 -143.848479 0.0769 BFGS: 481 18:59:58 -143.848505 0.0788 BFGS: 482 18:59:58 -143.848579 0.0818 BFGS: 483 18:59:58 -143.848784 0.0863 BFGS: 484 18:59:58 -143.849329 0.0928 BFGS: 485 18:59:58 -143.850701 0.1006 BFGS: 486 18:59:58 -143.853823 0.1062 BFGS: 487 18:59:58 -143.872771 0.0972 BFGS: 488 18:59:58 -143.884985 0.0893 BFGS: 489 18:59:58 -143.887782 0.0593 BFGS: 490 18:59:58 -143.895760 0.0206 BFGS: 491 18:59:59 -143.896186 0.0092 BFGS: 492 18:59:59 -143.896202 0.0015 BFGS: 493 18:59:59 -143.896204 0.0005 BFGS: 494 18:59:59 -143.896206 0.0004 BFGS: 495 18:59:59 -143.896207 0.0002 BFGS: 496 18:59:59 -143.896207 0.0001 BFGS: 497 18:59:59 -143.896207 0.0000 BFGS: 498 18:59:59 -143.896207 0.0000 BFGS: 499 18:59:59 -143.896207 0.0000 BFGS: 500 19:00:00 -143.896207 0.0000 BFGS: 501 19:00:00 -143.896207 0.0000 BFGS: 502 19:00:00 -143.896207 0.0000 BFGS: 503 19:00:00 -143.896207 0.0000 BFGS: 504 19:00:00 -143.896207 0.0000 Minimization converged after 504 steps. Maximum force component: 4.2093962852958435e-09 eV/Angstrom Maximum stress component: 2.596284785698247e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.1257813 0.69120732 0.1744559 ] [0.3742187 0.30879268 0.6744559 ] [0.8742187 0.19120732 0.3255441 ] [0.6257813 0.80879268 0.8255441 ] [0.99668808 0.91169565 0.05631199] [0.50331192 0.08830435 0.55631199] [0.00331192 0.41169565 0.44368801] [0.49668808 0.58830435 0.94368801] [0.77354506 0.53489808 0.19704361] [0.72645494 0.46510192 0.69704361] [0.22645494 0.03489808 0.30295639] [0.27354506 0.96510192 0.80295639] [0.594913 0.38351118 0.32910077] [0.905087 0.61648882 0.82910077] [0.405087 0.88351118 0.17089923] [0.094913 0.11648882 0.67089923] [0.59592825 0.18034232 0.99214215] [0.90407175 0.81965768 0.49214215] [0.40407175 0.68034232 0.50785785] [0.09592825 0.31965768 0.00785785] [0.79992829 0.09174663 0.8540235 ] [0.70007171 0.90825337 0.3540235 ] [0.20007171 0.59174663 0.6459765 ] [0.29992829 0.40825337 0.1459765 ] [0.9792619 0.74343747 0.15031361] [0.5207381 0.25656253 0.65031361] [0.0207381 0.24343747 0.34968639] [0.4792619 0.75656253 0.84968639] [0.62854405 0.54544569 0.24663105] [0.87145595 0.45455431 0.74663105] [0.37145595 0.04544569 0.25336895] [0.12854405 0.95455431 0.75336895] [0.72777913 0.09787447 0.04460171] [0.77222087 0.90212553 0.54460171] [0.27222087 0.59787447 0.45539829] [0.22777913 0.40212553 0.95539829]] cellpar = Cell([6.7746125853541885, 5.737401764672225, 4.7094494918081065]) forces = [[-1.48362114e-09 1.14310982e-09 3.96360833e-10] [ 1.48362114e-09 -1.14310982e-09 3.96360833e-10] [ 1.48362114e-09 1.14310982e-09 -3.96360833e-10] [-1.48362114e-09 -1.14310982e-09 -3.96360833e-10] [ 4.44714256e-10 -1.46457103e-09 1.89197325e-09] [-4.44714256e-10 1.46457103e-09 1.89197325e-09] [-4.44714256e-10 -1.46457103e-09 -1.89197325e-09] [ 4.44714256e-10 1.46457103e-09 -1.89197325e-09] [-5.42193445e-10 2.27091772e-09 1.22263515e-10] [ 5.42193445e-10 -2.27091772e-09 1.22263515e-10] [ 5.42193445e-10 2.27091772e-09 -1.22263515e-10] [-5.42193445e-10 -2.27091772e-09 -1.22263515e-10] [-7.28545199e-10 2.03402216e-09 1.48790332e-09] [ 7.28545199e-10 -2.03402216e-09 1.48790332e-09] [ 7.28545199e-10 2.03402216e-09 -1.48790332e-09] [-7.28545199e-10 -2.03402216e-09 -1.48790332e-09] [-6.70599424e-10 -3.06866863e-10 -2.70487861e-09] [ 6.70599424e-10 3.06866863e-10 -2.70487861e-09] [ 6.70599424e-10 -3.06866863e-10 2.70487861e-09] [-6.70599424e-10 3.06866863e-10 2.70487861e-09] [ 6.64199935e-11 2.29069212e-09 -5.57755331e-10] [-6.64199935e-11 -2.29069212e-09 -5.57755331e-10] [-6.64199935e-11 2.29069212e-09 5.57755331e-10] [ 6.64199935e-11 -2.29069212e-09 5.57755331e-10] [-2.56949269e-09 -1.99561642e-09 2.84031662e-09] [ 2.56949269e-09 1.99561642e-09 2.84031662e-09] [ 2.56949269e-09 -1.99561642e-09 -2.84031662e-09] [-2.56949269e-09 1.99561642e-09 -2.84031662e-09] [ 1.32488373e-09 -4.20939629e-09 2.36820070e-09] [-1.32488373e-09 4.20939629e-09 2.36820070e-09] [-1.32488373e-09 -4.20939629e-09 -2.36820070e-09] [ 1.32488373e-09 4.20939629e-09 -2.36820070e-09] [ 1.17549136e-09 1.89132112e-09 3.72030403e-09] [-1.17549136e-09 -1.89132112e-09 3.72030403e-09] [-1.17549136e-09 1.89132112e-09 -3.72030403e-09] [ 1.17549136e-09 -1.89132112e-09 -3.72030403e-09]] stress = [2.59628479e-10 2.18647523e-10 1.37365657e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.968072523069104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1