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 16:28:54 -307.105304 3.3419 BFGS: 1 16:28:54 -308.941260 3.2012 BFGS: 2 16:28:54 -310.533393 2.8687 BFGS: 3 16:28:54 -311.869336 2.4362 BFGS: 4 16:28:54 -312.953918 1.9171 BFGS: 5 16:28:54 -313.849591 1.8881 BFGS: 6 16:28:54 -314.537910 1.8626 BFGS: 7 16:28:54 -315.030016 1.8290 BFGS: 8 16:28:54 -315.415712 1.7940 BFGS: 9 16:28:54 -315.744825 1.7576 BFGS: 10 16:28:54 -316.040010 1.7280 BFGS: 11 16:28:54 -316.316015 1.7090 BFGS: 12 16:28:54 -316.582376 1.6940 BFGS: 13 16:28:54 -316.847038 1.6779 BFGS: 14 16:28:54 -317.113938 1.6546 BFGS: 15 16:28:54 -317.380932 1.6284 BFGS: 16 16:28:54 -317.644352 1.5992 BFGS: 17 16:28:54 -317.902793 1.5672 BFGS: 18 16:28:54 -318.154833 1.5332 BFGS: 19 16:28:54 -318.397338 1.5177 BFGS: 20 16:28:54 -318.633496 1.4942 BFGS: 21 16:28:54 -318.867094 1.4681 BFGS: 22 16:28:54 -319.100882 1.4647 BFGS: 23 16:28:54 -319.335826 1.4997 BFGS: 24 16:28:54 -319.571516 1.5271 BFGS: 25 16:28:55 -319.808590 1.5453 BFGS: 26 16:28:55 -320.047188 1.5575 BFGS: 27 16:28:55 -320.284939 1.5660 BFGS: 28 16:28:55 -320.519604 1.6349 BFGS: 29 16:28:55 -320.750869 1.6692 BFGS: 30 16:28:55 -320.978761 1.6628 BFGS: 31 16:28:55 -321.204484 1.6218 BFGS: 32 16:28:55 -321.429161 1.5684 BFGS: 33 16:28:55 -321.654067 1.5096 BFGS: 34 16:28:55 -321.878852 1.4514 BFGS: 35 16:28:55 -322.103350 1.4012 BFGS: 36 16:28:55 -322.327377 1.3604 BFGS: 37 16:28:55 -322.550635 1.3285 BFGS: 38 16:28:55 -322.772959 1.3088 BFGS: 39 16:28:55 -322.994361 1.2962 BFGS: 40 16:28:55 -323.213944 1.2871 BFGS: 41 16:28:55 -323.433572 1.2822 BFGS: 42 16:28:55 -323.653220 1.2816 BFGS: 43 16:28:55 -323.873149 1.2743 BFGS: 44 16:28:55 -324.093591 1.2575 BFGS: 45 16:28:56 -324.313188 1.1869 BFGS: 46 16:28:56 -324.530127 1.1354 BFGS: 47 16:28:56 -324.742901 1.1388 BFGS: 48 16:28:56 -324.947502 1.0579 BFGS: 49 16:28:56 -325.142039 0.9778 BFGS: 50 16:28:56 -325.323277 0.8748 BFGS: 51 16:28:56 -325.486694 0.7207 BFGS: 52 16:28:56 -325.622965 0.6757 BFGS: 53 16:28:56 -325.733567 0.4625 BFGS: 54 16:28:56 -325.830205 0.4275 BFGS: 55 16:28:56 -325.919965 0.4072 BFGS: 56 16:28:56 -325.985100 0.3337 BFGS: 57 16:28:56 -326.027720 0.3786 BFGS: 58 16:28:56 -326.072222 0.2938 BFGS: 59 16:28:56 -326.107991 0.2548 BFGS: 60 16:28:56 -326.132744 0.4781 BFGS: 61 16:28:56 -326.150533 0.3089 BFGS: 62 16:28:56 -326.172894 0.1845 BFGS: 63 16:28:56 -326.186529 0.2076 BFGS: 64 16:28:56 -326.204108 0.2046 BFGS: 65 16:28:56 -326.216534 0.2050 BFGS: 66 16:28:56 -326.230702 0.2146 BFGS: 67 16:28:56 -326.243270 0.2018 BFGS: 68 16:28:56 -326.262182 0.1935 BFGS: 69 16:28:56 -326.276398 0.1716 BFGS: 70 16:28:56 -326.287996 0.1646 BFGS: 71 16:28:56 -326.298240 0.1598 BFGS: 72 16:28:56 -326.305775 0.1536 BFGS: 73 16:28:56 -326.313001 0.1432 BFGS: 74 16:28:56 -326.319698 0.1318 BFGS: 75 16:28:56 -326.326299 0.1109 BFGS: 76 16:28:56 -326.332088 0.1164 BFGS: 77 16:28:56 -326.337576 0.1296 BFGS: 78 16:28:56 -326.342381 0.1126 BFGS: 79 16:28:56 -326.346923 0.1006 BFGS: 80 16:28:56 -326.350551 0.0984 BFGS: 81 16:28:56 -326.353679 0.0976 BFGS: 82 16:28:56 -326.356681 0.1118 BFGS: 83 16:28:56 -326.359490 0.0921 BFGS: 84 16:28:56 -326.361619 0.0628 BFGS: 85 16:28:56 -326.362958 0.0424 BFGS: 86 16:28:56 -326.363958 0.0532 BFGS: 87 16:28:56 -326.364837 0.0500 BFGS: 88 16:28:56 -326.365612 0.0398 BFGS: 89 16:28:56 -326.366143 0.0389 BFGS: 90 16:28:56 -326.366654 0.0382 BFGS: 91 16:28:56 -326.367206 0.0479 BFGS: 92 16:28:56 -326.367832 0.0407 BFGS: 93 16:28:56 -326.368430 0.0396 BFGS: 94 16:28:56 -326.369007 0.0380 BFGS: 95 16:28:56 -326.369705 0.0357 BFGS: 96 16:28:56 -326.370392 0.0392 BFGS: 97 16:28:57 -326.371047 0.0384 BFGS: 98 16:28:57 -326.371544 0.0300 BFGS: 99 16:28:57 -326.371871 0.0318 BFGS: 100 16:28:57 -326.372146 0.0272 BFGS: 101 16:28:57 -326.372376 0.0222 BFGS: 102 16:28:57 -326.372562 0.0194 BFGS: 103 16:28:57 -326.372708 0.0216 BFGS: 104 16:28:57 -326.372821 0.0157 BFGS: 105 16:28:57 -326.372911 0.0134 BFGS: 106 16:28:57 -326.372986 0.0123 BFGS: 107 16:28:57 -326.373052 0.0147 BFGS: 108 16:28:57 -326.373105 0.0138 BFGS: 109 16:28:57 -326.373145 0.0088 BFGS: 110 16:28:57 -326.373172 0.0087 BFGS: 111 16:28:57 -326.373193 0.0081 BFGS: 112 16:28:57 -326.373208 0.0087 BFGS: 113 16:28:57 -326.373219 0.0069 BFGS: 114 16:28:57 -326.373228 0.0066 BFGS: 115 16:28:57 -326.373236 0.0063 BFGS: 116 16:28:57 -326.373245 0.0058 BFGS: 117 16:28:57 -326.373252 0.0051 BFGS: 118 16:28:57 -326.373259 0.0056 BFGS: 119 16:28:57 -326.373266 0.0050 BFGS: 120 16:28:57 -326.373272 0.0037 BFGS: 121 16:28:57 -326.373279 0.0031 BFGS: 122 16:28:57 -326.373284 0.0032 BFGS: 123 16:28:57 -326.373288 0.0037 BFGS: 124 16:28:57 -326.373292 0.0028 BFGS: 125 16:28:57 -326.373296 0.0028 BFGS: 126 16:28:57 -326.373300 0.0029 BFGS: 127 16:28:57 -326.373303 0.0030 BFGS: 128 16:28:57 -326.373306 0.0023 BFGS: 129 16:28:57 -326.373308 0.0026 BFGS: 130 16:28:57 -326.373309 0.0020 BFGS: 131 16:28:57 -326.373310 0.0019 BFGS: 132 16:28:57 -326.373311 0.0017 BFGS: 133 16:28:57 -326.373311 0.0012 BFGS: 134 16:28:58 -326.373311 0.0010 BFGS: 135 16:28:58 -326.373311 0.0007 BFGS: 136 16:28:58 -326.373312 0.0007 BFGS: 137 16:28:58 -326.373312 0.0007 BFGS: 138 16:28:58 -326.373312 0.0007 BFGS: 139 16:28:58 -326.373312 0.0006 BFGS: 140 16:28:58 -326.373312 0.0005 BFGS: 141 16:28:58 -326.373312 0.0005 BFGS: 142 16:28:58 -326.373312 0.0004 BFGS: 143 16:28:58 -326.373313 0.0004 BFGS: 144 16:28:58 -326.373313 0.0005 BFGS: 145 16:28:58 -326.373313 0.0006 BFGS: 146 16:28:58 -326.373313 0.0006 BFGS: 147 16:28:58 -326.373313 0.0005 BFGS: 148 16:28:58 -326.373313 0.0003 BFGS: 149 16:28:58 -326.373313 0.0004 BFGS: 150 16:28:58 -326.373313 0.0004 BFGS: 151 16:28:58 -326.373313 0.0002 BFGS: 152 16:28:58 -326.373313 0.0002 BFGS: 153 16:28:58 -326.373313 0.0002 BFGS: 154 16:28:58 -326.373313 0.0002 BFGS: 155 16:28:58 -326.373313 0.0001 BFGS: 156 16:28:58 -326.373313 0.0001 BFGS: 157 16:28:58 -326.373313 0.0001 BFGS: 158 16:28:58 -326.373313 0.0001 BFGS: 159 16:28:58 -326.373313 0.0001 BFGS: 160 16:28:58 -326.373313 0.0000 BFGS: 161 16:28:58 -326.373313 0.0000 BFGS: 162 16:28:58 -326.373313 0.0000 BFGS: 163 16:28:58 -326.373313 0.0000 BFGS: 164 16:28:58 -326.373313 0.0000 BFGS: 165 16:28:59 -326.373313 0.0000 BFGS: 166 16:28:59 -326.373313 0.0000 BFGS: 167 16:28:59 -326.373313 0.0000 BFGS: 168 16:28:59 -326.373313 0.0000 BFGS: 169 16:28:59 -326.373313 0.0000 BFGS: 170 16:28:59 -326.373313 0.0000 BFGS: 171 16:28:59 -326.373313 0.0000 BFGS: 172 16:28:59 -326.373313 0.0000 BFGS: 173 16:28:59 -326.373313 0.0000 BFGS: 174 16:28:59 -326.373313 0.0000 BFGS: 175 16:28:59 -326.373313 0.0000 BFGS: 176 16:28:59 -326.373313 0.0000 BFGS: 177 16:28:59 -326.373313 0.0000 BFGS: 178 16:28:59 -326.373313 0.0000 BFGS: 179 16:28:59 -326.373313 0.0000 BFGS: 180 16:28:59 -326.373313 0.0000 BFGS: 181 16:28:59 -326.373313 0.0000 BFGS: 182 16:28:59 -326.373313 0.0000 BFGS: 183 16:28:59 -326.373313 0.0000 BFGS: 184 16:28:59 -326.373313 0.0000 BFGS: 185 16:28:59 -326.373313 0.0000 BFGS: 186 16:28:59 -326.373313 0.0000 BFGS: 187 16:28:59 -326.373313 0.0000 BFGS: 188 16:28:59 -326.373313 0.0000 BFGS: 189 16:28:59 -326.373313 0.0000 BFGS: 190 16:28:59 -326.373313 0.0000 BFGS: 191 16:28:59 -326.373313 0.0000 BFGS: 192 16:28:59 -326.373313 0.0000 BFGS: 193 16:28:59 -326.373313 0.0000 BFGS: 194 16:28:59 -326.373313 0.0000 BFGS: 195 16:28:59 -326.373313 0.0000 BFGS: 196 16:28:59 -326.373313 0.0000 BFGS: 197 16:29:00 -326.373313 0.0000 BFGS: 198 16:29:00 -326.373313 0.0000 BFGS: 199 16:29:00 -326.373313 0.0000 BFGS: 200 16:29:00 -326.373313 0.0000 BFGS: 201 16:29:00 -326.373313 0.0000 BFGS: 202 16:29:00 -326.373313 0.0000 BFGS: 203 16:29:00 -326.373313 0.0000 BFGS: 204 16:29:00 -326.373313 0.0000 BFGS: 205 16:29:00 -326.373313 0.0000 BFGS: 206 16:29:00 -326.373313 0.0000 BFGS: 207 16:29:00 -326.373313 0.0000 BFGS: 208 16:29:00 -326.373313 0.0000 BFGS: 209 16:29:00 -326.373313 0.0000 BFGS: 210 16:29:00 -326.373313 0.0000 BFGS: 211 16:29:00 -326.373313 0.0000 BFGS: 212 16:29:00 -326.373313 0.0000 BFGS: 213 16:29:00 -326.373313 0.0000 BFGS: 214 16:29:00 -326.373313 0.0000 BFGS: 215 16:29:00 -326.373313 0.0000 BFGS: 216 16:29:00 -326.373313 0.0000 BFGS: 217 16:29:00 -326.373313 0.0000 BFGS: 218 16:29:00 -326.373313 0.0000 BFGS: 219 16:29:00 -326.373313 0.0000 BFGS: 220 16:29:00 -326.373313 0.0000 BFGS: 221 16:29:00 -326.373313 0.0000 BFGS: 222 16:29:00 -326.373313 0.0000 BFGS: 223 16:29:00 -326.373313 0.0000 BFGS: 224 16:29:00 -326.373313 0.0000 BFGS: 225 16:29:00 -326.373313 0.0000 BFGS: 226 16:29:00 -326.373313 0.0000 BFGS: 227 16:29:00 -326.373313 0.0000 BFGS: 228 16:29:00 -326.373313 0.0000 BFGS: 229 16:29:00 -326.373313 0.0000 BFGS: 230 16:29:00 -326.373313 0.0000 BFGS: 231 16:29:00 -326.373313 0.0000 BFGS: 232 16:29:00 -326.373313 0.0000 BFGS: 233 16:29:00 -326.373313 0.0000 BFGS: 234 16:29:00 -326.373313 0.0000 BFGS: 235 16:29:00 -326.373313 0.0000 BFGS: 236 16:29:00 -326.373313 0.0000 BFGS: 237 16:29:00 -326.373313 0.0000 BFGS: 238 16:29:00 -326.373313 0.0000 BFGS: 239 16:29:00 -326.373313 0.0000 BFGS: 240 16:29:00 -326.373313 0.0000 BFGS: 241 16:29:00 -326.373313 0.0000 BFGS: 242 16:29:00 -326.373313 0.0000 BFGS: 243 16:29:00 -326.373313 0.0000 BFGS: 244 16:29:00 -326.373313 0.0000 BFGS: 245 16:29:00 -326.373313 0.0000 BFGS: 246 16:29:01 -326.373313 0.0000 BFGS: 247 16:29:01 -326.373313 0.0000 BFGS: 248 16:29:01 -326.373313 0.0000 BFGS: 249 16:29:01 -326.373313 0.0000 BFGS: 250 16:29:01 -326.373313 0.0000 BFGS: 251 16:29:01 -326.373313 0.0000 BFGS: 252 16:29:01 -326.373313 0.0000 BFGS: 253 16:29:01 -326.373313 0.0000 BFGS: 254 16:29:01 -326.373313 0.0000 BFGS: 255 16:29:01 -326.373313 0.0000 BFGS: 256 16:29:01 -326.373313 0.0000 BFGS: 257 16:29:01 -326.373313 0.0000 Minimization converged after 257 steps. Maximum force component: 7.699149652147742e-09 eV/Angstrom Maximum stress component: 7.939598516958725e-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] [8.13831231e-17 5.00000000e-01 5.82760829e-18] [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([[5.456772764939097, -0.1405221603188252, -0.0273407540985403], [-2.4014208536123434, 6.825496101127978, -0.20438732350358724], [-0.029229204483806375, -2.1760012160610738, 14.35811605196191]]) forces = [[-8.24602564e-10 -4.59109899e-10 -5.13323230e-10] [ 8.24602564e-10 4.59109899e-10 5.13323230e-10] [ 3.02660122e-09 -1.02633420e-09 -8.74951865e-10] [-3.02660122e-09 1.02633420e-09 8.74951865e-10] [ 1.45509442e-09 2.35403419e-10 2.83067789e-11] [-1.45509442e-09 -2.35403419e-10 -2.83067789e-11] [-1.40620029e-09 -3.30361285e-10 1.49978878e-09] [ 1.40620029e-09 3.30361285e-10 -1.49978878e-09] [-1.91219197e-12 7.98200995e-10 -1.41815839e-09] [ 1.91219197e-12 -7.98200995e-10 1.41815839e-09] [-2.06560041e-09 -1.23323140e-09 3.44479012e-10] [ 2.06560041e-09 1.23323140e-09 -3.44479012e-10] [-1.56822174e-09 4.51010991e-11 2.92720930e-10] [ 1.56822174e-09 -4.51010991e-11 -2.92720930e-10] [-3.32068555e-09 1.88035762e-09 -1.13344586e-09] [ 3.32068555e-09 -1.88035762e-09 1.13344586e-09] [ 1.63623465e-09 9.17887432e-10 -2.14600381e-09] [-1.63623465e-09 -9.17887432e-10 2.14600381e-09] [ 1.67488269e-09 -1.83540571e-09 8.61389340e-10] [-1.67488269e-09 1.83540571e-09 -8.61389340e-10] [-2.86439540e-12 5.85229980e-10 1.81165813e-10] [ 2.86439540e-12 -5.85229980e-10 -1.81165813e-10] [ 2.99922161e-09 -3.81489545e-10 -2.38668089e-09] [-2.99922161e-09 3.81489545e-10 2.38668089e-09] [ 2.06880053e-09 -9.41321559e-10 -6.54900902e-10] [-2.06880053e-09 9.41321559e-10 6.54900902e-10] [ 2.95034568e-09 -5.53967224e-10 1.88456807e-09] [-2.95034568e-09 5.53967224e-10 -1.88456807e-09] [ 4.11872856e-10 -1.40437703e-09 -1.10456272e-09] [-4.11872856e-10 1.40437703e-09 1.10456272e-09] [ 1.39346954e-09 2.80836588e-10 1.46484345e-09] [-1.39346954e-09 -2.80836588e-10 -1.46484345e-09] [ 5.58163811e-09 -7.69914965e-09 -2.72909660e-09] [-5.58163811e-09 7.69914965e-09 2.72909660e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.12225009e-10 1.70221007e-10 -5.22552960e-10] [ 3.12225009e-10 -1.70221007e-10 5.22552960e-10] [ 1.66002688e-09 -5.54355325e-10 -3.44518596e-10] [-1.66002688e-09 5.54355325e-10 3.44518596e-10] [ 2.91861379e-09 -8.50397629e-12 -7.14281507e-10] [-2.91861379e-09 8.50397629e-12 7.14281507e-10] [ 1.87231373e-09 -6.09268048e-10 -2.21582039e-09] [-1.87231373e-09 6.09268048e-10 2.21582039e-09] [-2.74247249e-09 1.93365488e-09 4.00399018e-10] [ 2.74247249e-09 -1.93365488e-09 -4.00399018e-10] [-1.02960796e-10 -1.05297640e-09 -2.09108758e-09] [ 1.02960796e-10 1.05297640e-09 2.09108758e-09] [ 2.17594212e-09 1.97243734e-10 -2.50213811e-09] [-2.17594212e-09 -1.97243734e-10 2.50213811e-09] [ 2.04186414e-09 -2.06982529e-10 1.48454019e-09] [-2.04186414e-09 2.06982529e-10 -1.48454019e-09]] stress = [ 2.38477622e-11 -6.54348489e-11 -7.93959852e-11 -1.28087672e-11 -7.89654607e-11 -6.27854963e-11] energy per atom = -6.2764098654725915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0