element(s): ['O', 'Ti'] AFLOW prototype label: A17B9_aP52_2_17i_ac8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6591', '1.2843385', '2.6567122', '96.2847', '90.0197', '108.5738', '0.3615821', '0.68002346', '0.40132321', '0.29533194', '0.045116968', '0.48060096', '0.066221815', '0.33004407', '0.45662691', '0.54209059', '0.39841224', '0.42747168', '0.64583124', '0.83171631', '0.0091079226', '0.8909419', '0.73477809', '0.35589214', '0.62130838', '0.054279426', '0.33407384', '0.12917941', '0.11872109', '0.30420624', '0.95708949', '0.38963679', '0.27089723', '0.1275087', '0.78614444', '0.034545846', '0.29025753', '0.51228433', '0.078185529', '0.77097439', '0.46664047', '0.10576376', '0.063649981', '0.13334298', '0.12407539', '0.54238557', '0.086758429', '0.15108719', '0.70833236', '0.81226684', '0.19232793', '0.18379744', '0.75821672', '0.21588686', '0.480777', '0.43776553', '0.24132981', '0.41318275', '0.29746164', '0.11471864', '0.41448817', '0.79962376', '0.11477432', '0.83237356', '0.097448401', '0.231047', '0.83908187', '0.60279637', '0.22657376', '0.26210513', '0.90785207', '0.34342242', '0.25062011', '0.39938984', '0.34095316', '0.70051341', '0.69106171', '0.45806461', '0.69548655', '0.1918108', '0.45975711'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.3615821 0.68002346 0.40132321] [0.29533194 0.04511697 0.48060096] [0.06622182 0.33004407 0.45662691] [0.54209059 0.39841224 0.42747168] [0.64583124 0.83171631 0.00910792] [0.8909419 0.73477809 0.35589214] [0.62130838 0.05427943 0.33407384] [0.12917941 0.11872109 0.30420624] [0.95708949 0.38963679 0.27089723] [0.1275087 0.78614444 0.03454585] [0.29025753 0.51228433 0.07818553] [0.77097439 0.46664047 0.10576376] [0.06364998 0.13334298 0.12407539] [0.54238557 0.08675843 0.15108719] [0.70833236 0.81226684 0.19232793] [0.18379744 0.75821672 0.21588686] [0.480777 0.43776553 0.24132981] [0. 0. 0. ] [0. 0.5 0. ] [0.41318275 0.29746164 0.11471864] [0.41448817 0.79962376 0.11477432] [0.83237356 0.0974484 0.231047 ] [0.83908187 0.60279637 0.22657376] [0.26210513 0.90785207 0.34342242] [0.25062011 0.39938984 0.34095316] [0.70051341 0.69106171 0.45806461] [0.69548655 0.1918108 0.45975711]] spacegroup = 2 cell = [[5.6591, 0, 0], [-2.3151098298565, 6.8896297226848, 0], [-0.0051693443510395, -1.7379922398035, 14.933805724338]] ========================================= Step Time Energy fmax BFGS: 0 15:33:16 -307.105304 3.341889 BFGS: 1 15:33:16 -308.941260 3.201168 BFGS: 2 15:33:17 -310.533393 2.868656 BFGS: 3 15:33:17 -311.869336 2.436192 BFGS: 4 15:33:17 -312.953918 1.917052 BFGS: 5 15:33:17 -313.849591 1.888073 BFGS: 6 15:33:17 -314.537910 1.862643 BFGS: 7 15:33:17 -315.030016 1.829034 BFGS: 8 15:33:17 -315.415712 1.794041 BFGS: 9 15:33:17 -315.744825 1.757635 BFGS: 10 15:33:17 -316.040010 1.728042 BFGS: 11 15:33:17 -316.316015 1.708959 BFGS: 12 15:33:18 -316.582376 1.693964 BFGS: 13 15:33:19 -316.847038 1.677886 BFGS: 14 15:33:19 -317.113938 1.654564 BFGS: 15 15:33:19 -317.380932 1.628390 BFGS: 16 15:33:19 -317.644352 1.599170 BFGS: 17 15:33:20 -317.902793 1.567223 BFGS: 18 15:33:20 -318.154833 1.533229 BFGS: 19 15:33:20 -318.397338 1.517750 BFGS: 20 15:33:20 -318.633496 1.494201 BFGS: 21 15:33:20 -318.867094 1.468106 BFGS: 22 15:33:20 -319.100882 1.464724 BFGS: 23 15:33:20 -319.335826 1.499652 BFGS: 24 15:33:21 -319.571516 1.527082 BFGS: 25 15:33:21 -319.808590 1.545315 BFGS: 26 15:33:21 -320.047188 1.557455 BFGS: 27 15:33:21 -320.284939 1.566035 BFGS: 28 15:33:21 -320.519604 1.634882 BFGS: 29 15:33:21 -320.750869 1.669197 BFGS: 30 15:33:21 -320.978761 1.662835 BFGS: 31 15:33:22 -321.204484 1.621757 BFGS: 32 15:33:22 -321.429161 1.568412 BFGS: 33 15:33:22 -321.654067 1.509563 BFGS: 34 15:33:23 -321.878852 1.451431 BFGS: 35 15:33:23 -322.103350 1.401186 BFGS: 36 15:33:23 -322.327377 1.360358 BFGS: 37 15:33:24 -322.550635 1.328465 BFGS: 38 15:33:24 -322.772959 1.308827 BFGS: 39 15:33:25 -322.994361 1.296242 BFGS: 40 15:33:25 -323.213944 1.287057 BFGS: 41 15:33:25 -323.433572 1.282249 BFGS: 42 15:33:26 -323.653220 1.281645 BFGS: 43 15:33:26 -323.873149 1.274273 BFGS: 44 15:33:27 -324.093591 1.257522 BFGS: 45 15:33:27 -324.313188 1.186915 BFGS: 46 15:33:27 -324.530127 1.135356 BFGS: 47 15:33:27 -324.742901 1.138816 BFGS: 48 15:33:28 -324.947502 1.057863 BFGS: 49 15:33:28 -325.142039 0.977815 BFGS: 50 15:33:28 -325.323277 0.874760 BFGS: 51 15:33:29 -325.486694 0.720669 BFGS: 52 15:33:29 -325.622965 0.675652 BFGS: 53 15:33:29 -325.733567 0.462468 BFGS: 54 15:33:29 -325.830205 0.427464 BFGS: 55 15:33:29 -325.919965 0.407214 BFGS: 56 15:33:30 -325.985100 0.333675 BFGS: 57 15:33:30 -326.027720 0.378604 BFGS: 58 15:33:30 -326.072222 0.293783 BFGS: 59 15:33:31 -326.107991 0.254793 BFGS: 60 15:33:31 -326.132744 0.478149 BFGS: 61 15:33:31 -326.150533 0.308945 BFGS: 62 15:33:31 -326.172894 0.184471 BFGS: 63 15:33:32 -326.186529 0.207577 BFGS: 64 15:33:32 -326.204108 0.204632 BFGS: 65 15:33:32 -326.216534 0.204999 BFGS: 66 15:33:32 -326.230702 0.214642 BFGS: 67 15:33:33 -326.243270 0.201759 BFGS: 68 15:33:33 -326.262182 0.193464 BFGS: 69 15:33:33 -326.276398 0.171604 BFGS: 70 15:33:33 -326.287996 0.164628 BFGS: 71 15:33:33 -326.298240 0.159768 BFGS: 72 15:33:34 -326.305775 0.153555 BFGS: 73 15:33:34 -326.313001 0.143208 BFGS: 74 15:33:34 -326.319698 0.131840 BFGS: 75 15:33:35 -326.326299 0.110878 BFGS: 76 15:33:35 -326.332088 0.116444 BFGS: 77 15:33:35 -326.337576 0.129621 BFGS: 78 15:33:36 -326.342381 0.112616 BFGS: 79 15:33:36 -326.346923 0.100558 BFGS: 80 15:33:36 -326.350551 0.098385 BFGS: 81 15:33:36 -326.353679 0.097607 BFGS: 82 15:33:36 -326.356681 0.111844 BFGS: 83 15:33:37 -326.359490 0.092109 BFGS: 84 15:33:37 -326.361619 0.062766 BFGS: 85 15:33:37 -326.362958 0.042446 BFGS: 86 15:33:37 -326.363958 0.053181 BFGS: 87 15:33:37 -326.364837 0.049990 BFGS: 88 15:33:37 -326.365612 0.039848 BFGS: 89 15:33:38 -326.366143 0.038890 BFGS: 90 15:33:38 -326.366654 0.038211 BFGS: 91 15:33:38 -326.367206 0.047858 BFGS: 92 15:33:38 -326.367832 0.040655 BFGS: 93 15:33:38 -326.368430 0.039606 BFGS: 94 15:33:39 -326.369007 0.038026 BFGS: 95 15:33:39 -326.369705 0.035737 BFGS: 96 15:33:39 -326.370392 0.039202 BFGS: 97 15:33:40 -326.371047 0.038395 BFGS: 98 15:33:40 -326.371544 0.029960 BFGS: 99 15:33:40 -326.371871 0.031759 BFGS: 100 15:33:40 -326.372146 0.027239 BFGS: 101 15:33:41 -326.372376 0.022202 BFGS: 102 15:33:41 -326.372562 0.019417 BFGS: 103 15:33:41 -326.372708 0.021596 BFGS: 104 15:33:41 -326.372821 0.015704 BFGS: 105 15:33:42 -326.372911 0.013359 BFGS: 106 15:33:42 -326.372986 0.012296 BFGS: 107 15:33:42 -326.373052 0.014687 BFGS: 108 15:33:42 -326.373105 0.013843 BFGS: 109 15:33:43 -326.373145 0.008835 BFGS: 110 15:33:43 -326.373172 0.008724 BFGS: 111 15:33:43 -326.373193 0.008106 BFGS: 112 15:33:43 -326.373208 0.008740 BFGS: 113 15:33:44 -326.373219 0.006892 BFGS: 114 15:33:44 -326.373228 0.006642 BFGS: 115 15:33:44 -326.373236 0.006327 BFGS: 116 15:33:44 -326.373245 0.005826 BFGS: 117 15:33:44 -326.373252 0.005145 BFGS: 118 15:33:44 -326.373259 0.005563 BFGS: 119 15:33:44 -326.373266 0.004979 BFGS: 120 15:33:44 -326.373272 0.003708 BFGS: 121 15:33:45 -326.373279 0.003091 BFGS: 122 15:33:45 -326.373284 0.003194 BFGS: 123 15:33:45 -326.373288 0.003691 BFGS: 124 15:33:45 -326.373292 0.002828 BFGS: 125 15:33:46 -326.373296 0.002842 BFGS: 126 15:33:46 -326.373300 0.002917 BFGS: 127 15:33:46 -326.373303 0.002981 BFGS: 128 15:33:46 -326.373306 0.002278 BFGS: 129 15:33:46 -326.373308 0.002642 BFGS: 130 15:33:46 -326.373309 0.001990 BFGS: 131 15:33:46 -326.373310 0.001900 BFGS: 132 15:33:47 -326.373311 0.001729 BFGS: 133 15:33:47 -326.373311 0.001184 BFGS: 134 15:33:47 -326.373311 0.001003 BFGS: 135 15:33:47 -326.373311 0.000741 BFGS: 136 15:33:48 -326.373312 0.000726 BFGS: 137 15:33:48 -326.373312 0.000705 BFGS: 138 15:33:48 -326.373312 0.000717 BFGS: 139 15:33:48 -326.373312 0.000612 BFGS: 140 15:33:49 -326.373312 0.000548 BFGS: 141 15:33:49 -326.373312 0.000547 BFGS: 142 15:33:49 -326.373312 0.000444 BFGS: 143 15:33:49 -326.373313 0.000391 BFGS: 144 15:33:49 -326.373313 0.000503 BFGS: 145 15:33:50 -326.373313 0.000630 BFGS: 146 15:33:50 -326.373313 0.000555 BFGS: 147 15:33:50 -326.373313 0.000451 BFGS: 148 15:33:50 -326.373313 0.000326 BFGS: 149 15:33:50 -326.373313 0.000418 BFGS: 150 15:33:51 -326.373313 0.000357 BFGS: 151 15:33:51 -326.373313 0.000234 BFGS: 152 15:33:51 -326.373313 0.000212 BFGS: 153 15:33:51 -326.373313 0.000174 BFGS: 154 15:33:51 -326.373313 0.000180 BFGS: 155 15:33:51 -326.373313 0.000140 BFGS: 156 15:33:51 -326.373313 0.000112 BFGS: 157 15:33:52 -326.373313 0.000077 BFGS: 158 15:33:52 -326.373313 0.000072 BFGS: 159 15:33:52 -326.373313 0.000054 BFGS: 160 15:33:52 -326.373313 0.000040 BFGS: 161 15:33:52 -326.373313 0.000027 BFGS: 162 15:33:52 -326.373313 0.000025 BFGS: 163 15:33:53 -326.373313 0.000023 BFGS: 164 15:33:53 -326.373313 0.000021 BFGS: 165 15:33:53 -326.373313 0.000020 BFGS: 166 15:33:53 -326.373313 0.000021 BFGS: 167 15:33:54 -326.373313 0.000019 BFGS: 168 15:33:54 -326.373313 0.000018 BFGS: 169 15:33:54 -326.373313 0.000017 BFGS: 170 15:33:54 -326.373313 0.000020 BFGS: 171 15:33:54 -326.373313 0.000027 BFGS: 172 15:33:54 -326.373313 0.000023 BFGS: 173 15:33:55 -326.373313 0.000016 BFGS: 174 15:33:55 -326.373313 0.000011 BFGS: 175 15:33:55 -326.373313 0.000010 BFGS: 176 15:33:55 -326.373313 0.000008 BFGS: 177 15:33:56 -326.373313 0.000005 BFGS: 178 15:33:56 -326.373313 0.000004 BFGS: 179 15:33:56 -326.373313 0.000002 BFGS: 180 15:33:56 -326.373313 0.000002 BFGS: 181 15:33:56 -326.373313 0.000001 BFGS: 182 15:33:56 -326.373313 0.000001 BFGS: 183 15:33:57 -326.373313 0.000001 BFGS: 184 15:33:57 -326.373313 0.000001 BFGS: 185 15:33:57 -326.373313 0.000001 BFGS: 186 15:33:57 -326.373313 0.000001 BFGS: 187 15:33:57 -326.373313 0.000001 BFGS: 188 15:33:58 -326.373313 0.000001 BFGS: 189 15:33:58 -326.373313 0.000000 BFGS: 190 15:33:58 -326.373313 0.000000 BFGS: 191 15:33:58 -326.373313 0.000000 BFGS: 192 15:33:58 -326.373313 0.000000 BFGS: 193 15:33:59 -326.373313 0.000000 BFGS: 194 15:33:59 -326.373313 0.000000 BFGS: 195 15:33:59 -326.373313 0.000000 BFGS: 196 15:33:59 -326.373313 0.000000 BFGS: 197 15:33:59 -326.373313 0.000000 BFGS: 198 15:34:00 -326.373313 0.000000 BFGS: 199 15:34:00 -326.373313 0.000000 BFGS: 200 15:34:00 -326.373313 0.000000 BFGS: 201 15:34:00 -326.373313 0.000000 BFGS: 202 15:34:00 -326.373313 0.000000 BFGS: 203 15:34:00 -326.373313 0.000000 BFGS: 204 15:34:01 -326.373313 0.000000 BFGS: 205 15:34:01 -326.373313 0.000000 BFGS: 206 15:34:01 -326.373313 0.000000 BFGS: 207 15:34:01 -326.373313 0.000000 BFGS: 208 15:34:01 -326.373313 0.000000 BFGS: 209 15:34:02 -326.373313 0.000000 BFGS: 210 15:34:02 -326.373313 0.000000 BFGS: 211 15:34:02 -326.373313 0.000000 BFGS: 212 15:34:02 -326.373313 0.000000 BFGS: 213 15:34:02 -326.373313 0.000000 BFGS: 214 15:34:02 -326.373313 0.000000 BFGS: 215 15:34:02 -326.373313 0.000000 BFGS: 216 15:34:03 -326.373313 0.000000 BFGS: 217 15:34:03 -326.373313 0.000000 BFGS: 218 15:34:03 -326.373313 0.000000 BFGS: 219 15:34:03 -326.373313 0.000000 BFGS: 220 15:34:03 -326.373313 0.000000 BFGS: 221 15:34:04 -326.373313 0.000000 BFGS: 222 15:34:04 -326.373313 0.000000 BFGS: 223 15:34:04 -326.373313 0.000000 BFGS: 224 15:34:04 -326.373313 0.000000 BFGS: 225 15:34:04 -326.373313 0.000000 BFGS: 226 15:34:05 -326.373313 0.000000 BFGS: 227 15:34:05 -326.373313 0.000000 BFGS: 228 15:34:05 -326.373313 0.000000 BFGS: 229 15:34:06 -326.373313 0.000000 BFGS: 230 15:34:06 -326.373313 0.000000 BFGS: 231 15:34:06 -326.373313 0.000000 BFGS: 232 15:34:06 -326.373313 0.000000 BFGS: 233 15:34:06 -326.373313 0.000000 BFGS: 234 15:34:07 -326.373313 0.000000 BFGS: 235 15:34:07 -326.373313 0.000000 BFGS: 236 15:34:07 -326.373313 0.000000 BFGS: 237 15:34:08 -326.373313 0.000000 BFGS: 238 15:34:08 -326.373313 0.000000 BFGS: 239 15:34:08 -326.373313 0.000000 BFGS: 240 15:34:08 -326.373313 0.000000 BFGS: 241 15:34:09 -326.373313 0.000000 BFGS: 242 15:34:09 -326.373313 0.000000 BFGS: 243 15:34:09 -326.373313 0.000000 BFGS: 244 15:34:09 -326.373313 0.000000 BFGS: 245 15:34:10 -326.373313 0.000000 BFGS: 246 15:34:10 -326.373313 0.000000 BFGS: 247 15:34:10 -326.373313 0.000000 BFGS: 248 15:34:10 -326.373313 0.000000 BFGS: 249 15:34:10 -326.373313 0.000000 BFGS: 250 15:34:10 -326.373313 0.000000 BFGS: 251 15:34:11 -326.373313 0.000000 BFGS: 252 15:34:11 -326.373313 0.000000 BFGS: 253 15:34:11 -326.373313 0.000000 BFGS: 254 15:34:12 -326.373313 0.000000 BFGS: 255 15:34:12 -326.373313 0.000000 BFGS: 256 15:34:12 -326.373313 0.000000 BFGS: 257 15:34:12 -326.373313 0.000000 Minimization converged after 257 steps. Maximum force component: 7.699187785525473e-09 eV/Angstrom Maximum stress component: 7.939623382998183e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.40449980e-01 6.65911981e-01 3.99240809e-01] [6.59550020e-01 3.34088019e-01 6.00759191e-01] [2.59714778e-01 3.70162949e-02 4.86521149e-01] [7.40285222e-01 9.62983705e-01 5.13478851e-01] [1.23483249e-02 3.14057133e-01 4.63471773e-01] [9.87651675e-01 6.85942867e-01 5.36528227e-01] [5.55271559e-01 3.92478314e-01 4.28172801e-01] [4.44728441e-01 6.07521686e-01 5.71827199e-01] [6.75237918e-01 8.37925056e-01 9.94226200e-01] [3.24762082e-01 1.62074944e-01 5.77380018e-03] [8.77393174e-01 7.41002972e-01 3.63989071e-01] [1.22606826e-01 2.58997028e-01 6.36010929e-01] [5.18257064e-01 5.91980733e-02 3.56578739e-01] [4.81742936e-01 9.40801927e-01 6.43421261e-01] [3.96216774e-02 1.62793869e-01 3.22257711e-01] [9.60378323e-01 8.37206131e-01 6.77742289e-01] [9.33024127e-01 3.70945572e-01 2.76546190e-01] [6.69758733e-02 6.29054428e-01 7.23453810e-01] [1.40438673e-01 7.54194328e-01 4.28918915e-02] [8.59561327e-01 2.45805672e-01 9.57108109e-01] [2.57830661e-01 5.36722201e-01 7.56080454e-02] [7.42169339e-01 4.63277799e-01 9.24391955e-01] [7.04850234e-01 4.61809001e-01 1.32537977e-01] [2.95149766e-01 5.38190999e-01 8.67462023e-01] [7.87199174e-02 1.34317294e-01 1.15904266e-01] [9.21280083e-01 8.65682706e-01 8.84095734e-01] [5.43317053e-01 4.41418953e-02 1.61888507e-01] [4.56682947e-01 9.55858105e-01 8.38111493e-01] [6.66734856e-01 8.34893542e-01 2.00267427e-01] [3.33265144e-01 1.65106458e-01 7.99732573e-01] [1.12337171e-01 7.87788862e-01 2.51859569e-01] [8.87662829e-01 2.12211138e-01 7.48140431e-01] [4.57671813e-01 4.19883903e-01 2.41514660e-01] [5.42328187e-01 5.80116097e-01 7.58485340e-01] [1.00000000e+00 1.00000000e+00 2.37231313e-33] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [3.90655271e-01 3.19511504e-01 1.14956540e-01] [6.09344729e-01 6.80488496e-01 8.85043460e-01] [4.26711143e-01 8.04285286e-01 1.10038753e-01] [5.73288857e-01 1.95714714e-01 8.89961247e-01] [8.23525600e-01 1.03394896e-01 2.28383495e-01] [1.76474400e-01 8.96605104e-01 7.71616505e-01] [7.98303790e-01 6.09953334e-01 2.41218187e-01] [2.01696210e-01 3.90046666e-01 7.58781813e-01] [2.18163051e-01 8.67932642e-01 3.60365395e-01] [7.81836949e-01 1.32067358e-01 6.39634605e-01] [2.37049404e-01 3.91061740e-01 3.51581642e-01] [7.62950596e-01 6.08938260e-01 6.48418358e-01] [6.40748275e-01 6.72274196e-01 4.68966887e-01] [3.59251725e-01 3.27725804e-01 5.31033113e-01] [6.21079213e-01 1.68182312e-01 4.84598682e-01] [3.78920787e-01 8.31817688e-01 5.15401318e-01]] cellpar = Cell([[5.456772764939088, -0.14052216031919285, -0.027340754098572388], [-2.401420853611886, 6.825496101128133, -0.20438732350362415], [-0.029229204483866712, -2.1760012160609743, 14.35811605196193]]) forces = [[-8.24622038e-10 -4.59117403e-10 -5.13321571e-10] [ 8.24622038e-10 4.59117403e-10 5.13321571e-10] [ 3.02663153e-09 -1.02630680e-09 -8.74916796e-10] [-3.02663153e-09 1.02630680e-09 8.74916796e-10] [ 1.45507232e-09 2.35398657e-10 2.83117256e-11] [-1.45507232e-09 -2.35398657e-10 -2.83117256e-11] [-1.40617131e-09 -3.30329595e-10 1.49976846e-09] [ 1.40617131e-09 3.30329595e-10 -1.49976846e-09] [-1.90173422e-12 7.98180598e-10 -1.41828546e-09] [ 1.90173422e-12 -7.98180598e-10 1.41828546e-09] [-2.06559106e-09 -1.23329811e-09 3.44429073e-10] [ 2.06559106e-09 1.23329811e-09 -3.44429073e-10] [-1.56819145e-09 4.51388833e-11 2.92754702e-10] [ 1.56819145e-09 -4.51388833e-11 -2.92754702e-10] [-3.32068149e-09 1.88041607e-09 -1.13337941e-09] [ 3.32068149e-09 -1.88041607e-09 1.13337941e-09] [ 1.63626120e-09 9.17902789e-10 -2.14598713e-09] [-1.63626120e-09 -9.17902789e-10 2.14598713e-09] [ 1.67479327e-09 -1.83542250e-09 8.61390433e-10] [-1.67479327e-09 1.83542250e-09 -8.61390433e-10] [-2.91486552e-12 5.85256394e-10 1.81171344e-10] [ 2.91486552e-12 -5.85256394e-10 -1.81171344e-10] [ 2.99925668e-09 -3.81495786e-10 -2.38670575e-09] [-2.99925668e-09 3.81495786e-10 2.38670575e-09] [ 2.06880565e-09 -9.41300359e-10 -6.54859538e-10] [-2.06880565e-09 9.41300359e-10 6.54859538e-10] [ 2.95030387e-09 -5.53921871e-10 1.88458416e-09] [-2.95030387e-09 5.53921871e-10 -1.88458416e-09] [ 4.11889440e-10 -1.40447582e-09 -1.10452441e-09] [-4.11889440e-10 1.40447582e-09 1.10452441e-09] [ 1.39345558e-09 2.80782762e-10 1.46484330e-09] [-1.39345558e-09 -2.80782762e-10 -1.46484330e-09] [ 5.58164580e-09 -7.69918779e-09 -2.72912353e-09] [-5.58164580e-09 7.69918779e-09 2.72912353e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.12280454e-10 1.70265482e-10 -5.22565099e-10] [ 3.12280454e-10 -1.70265482e-10 5.22565099e-10] [ 1.66002139e-09 -5.54452641e-10 -3.44587958e-10] [-1.66002139e-09 5.54452641e-10 3.44587958e-10] [ 2.91867963e-09 -8.36101287e-12 -7.14252502e-10] [-2.91867963e-09 8.36101287e-12 7.14252502e-10] [ 1.87235511e-09 -6.09303175e-10 -2.21579155e-09] [-1.87235511e-09 6.09303175e-10 2.21579155e-09] [-2.74250782e-09 1.93358090e-09 4.00304131e-10] [ 2.74250782e-09 -1.93358090e-09 -4.00304131e-10] [-1.02971379e-10 -1.05294849e-09 -2.09108214e-09] [ 1.02971379e-10 1.05294849e-09 2.09108214e-09] [ 2.17590133e-09 1.97263057e-10 -2.50219900e-09] [-2.17590133e-09 -1.97263057e-10 2.50219900e-09] [ 2.04185964e-09 -2.06905980e-10 1.48453718e-09] [-2.04185964e-09 2.06905980e-10 -1.48453718e-09]] stress = [ 2.38472082e-11 -6.54385701e-11 -7.93962338e-11 -1.28098561e-11 -7.89661647e-11 -6.27854040e-11] energy per atom = -6.276409865472588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0