element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 16:14:20 -282.924100 10.773097 BFGS: 1 16:14:20 -287.726435 6.064208 BFGS: 2 16:14:21 -291.831919 2.745463 BFGS: 3 16:14:21 -294.730582 2.524112 BFGS: 4 16:14:22 -296.343650 3.039715 BFGS: 5 16:14:22 -297.217483 3.302709 BFGS: 6 16:14:23 -297.801216 3.411496 BFGS: 7 16:14:23 -298.242439 3.457114 BFGS: 8 16:14:24 -298.608595 3.471506 BFGS: 9 16:14:24 -298.928500 3.467661 BFGS: 10 16:14:25 -299.216755 3.452353 BFGS: 11 16:14:25 -299.481693 3.429469 BFGS: 12 16:14:26 -299.729495 3.401767 BFGS: 13 16:14:26 -299.964434 3.371156 BFGS: 14 16:14:27 -300.189609 3.338683 BFGS: 15 16:14:27 -300.407237 3.305003 BFGS: 16 16:14:28 -300.618930 3.270526 BFGS: 17 16:14:28 -300.825867 3.235524 BFGS: 18 16:14:29 -301.028918 3.200184 BFGS: 19 16:14:29 -301.228729 3.164637 BFGS: 20 16:14:30 -301.425787 3.128980 BFGS: 21 16:14:30 -301.620458 3.093284 BFGS: 22 16:14:31 -301.813023 3.057606 BFGS: 23 16:14:31 -302.003693 3.021989 BFGS: 24 16:14:32 -302.192633 2.986468 BFGS: 25 16:14:32 -302.379967 2.951071 BFGS: 26 16:14:32 -302.565790 2.915820 BFGS: 27 16:14:33 -302.750174 2.880734 BFGS: 28 16:14:34 -302.933173 2.845829 BFGS: 29 16:14:34 -303.114825 2.811118 BFGS: 30 16:14:34 -303.295158 2.776613 BFGS: 31 16:14:35 -303.474192 2.742323 BFGS: 32 16:14:35 -303.651941 2.708256 BFGS: 33 16:14:36 -303.828434 2.674399 BFGS: 34 16:14:36 -304.003676 2.640774 BFGS: 35 16:14:37 -304.177663 2.607392 BFGS: 36 16:14:37 -304.350391 2.574261 BFGS: 37 16:14:38 -304.521852 2.541385 BFGS: 38 16:14:38 -304.692037 2.508770 BFGS: 39 16:14:38 -304.860937 2.476420 BFGS: 40 16:14:39 -305.028540 2.444340 BFGS: 41 16:14:39 -305.194834 2.412534 BFGS: 42 16:14:40 -305.359806 2.381007 BFGS: 43 16:14:40 -305.523446 2.349763 BFGS: 44 16:14:40 -305.685739 2.318808 BFGS: 45 16:14:41 -305.846676 2.288146 BFGS: 46 16:14:41 -306.006243 2.257781 BFGS: 47 16:14:42 -306.164430 2.227718 BFGS: 48 16:14:42 -306.321228 2.197963 BFGS: 49 16:14:43 -306.476626 2.168520 BFGS: 50 16:14:43 -306.630616 2.139393 BFGS: 51 16:14:44 -306.783191 2.110587 BFGS: 52 16:14:44 -306.934345 2.082107 BFGS: 53 16:14:45 -307.084072 2.053956 BFGS: 54 16:14:45 -307.232368 2.026139 BFGS: 55 16:14:45 -307.379231 1.998657 BFGS: 56 16:14:46 -307.524660 1.971514 BFGS: 57 16:14:47 -307.668632 1.943414 BFGS: 58 16:14:47 -307.811076 1.915047 BFGS: 59 16:14:48 -307.952028 1.887009 BFGS: 60 16:14:48 -308.091659 1.859492 BFGS: 61 16:14:48 -308.229968 1.833365 BFGS: 62 16:14:49 -308.367037 1.808078 BFGS: 63 16:14:49 -308.502899 1.783463 BFGS: 64 16:14:50 -308.637593 1.759427 BFGS: 65 16:14:50 -308.771146 1.735915 BFGS: 66 16:14:50 -308.903568 1.711710 BFGS: 67 16:14:51 -309.034882 1.687191 BFGS: 68 16:14:51 -309.165107 1.663073 BFGS: 69 16:14:52 -309.294249 1.639335 BFGS: 70 16:14:52 -309.422329 1.615946 BFGS: 71 16:14:53 -309.549363 1.592883 BFGS: 72 16:14:53 -309.675371 1.570127 BFGS: 73 16:14:54 -309.800373 1.547659 BFGS: 74 16:14:54 -309.924389 1.525463 BFGS: 75 16:14:55 -310.047438 1.503526 BFGS: 76 16:14:55 -310.169539 1.481838 BFGS: 77 16:14:55 -310.290712 1.460390 BFGS: 78 16:14:56 -310.410974 1.439173 BFGS: 79 16:14:56 -310.530343 1.418183 BFGS: 80 16:14:57 -310.648839 1.397413 BFGS: 81 16:14:57 -310.766477 1.376858 BFGS: 82 16:14:58 -310.883276 1.356513 BFGS: 83 16:14:58 -310.999253 1.336375 BFGS: 84 16:14:59 -311.114425 1.316440 BFGS: 85 16:14:59 -311.228809 1.296703 BFGS: 86 16:15:00 -311.342373 1.276053 BFGS: 87 16:15:00 -311.455117 1.255253 BFGS: 88 16:15:01 -311.567019 1.234560 BFGS: 89 16:15:01 -311.678103 1.213991 BFGS: 90 16:15:01 -311.788375 1.193558 BFGS: 91 16:15:02 -311.897829 1.172363 BFGS: 92 16:15:02 -312.006416 1.150738 BFGS: 93 16:15:03 -312.114175 1.129291 BFGS: 94 16:15:03 -312.221094 1.108050 BFGS: 95 16:15:03 -312.327215 1.086981 BFGS: 96 16:15:04 -312.432546 1.066072 BFGS: 97 16:15:04 -312.537112 1.045308 BFGS: 98 16:15:05 -312.640927 1.024684 BFGS: 99 16:15:05 -312.743918 1.004019 BFGS: 100 16:15:06 -312.845878 0.983318 BFGS: 101 16:15:06 -312.946831 0.962576 BFGS: 102 16:15:07 -313.046787 0.941813 BFGS: 103 16:15:07 -313.145770 0.921047 BFGS: 104 16:15:07 -313.243793 0.900294 BFGS: 105 16:15:08 -313.340877 0.879563 BFGS: 106 16:15:08 -313.437096 0.862657 BFGS: 107 16:15:09 -313.532576 0.848032 BFGS: 108 16:15:09 -313.627307 0.833434 BFGS: 109 16:15:09 -313.721315 0.818865 BFGS: 110 16:15:10 -313.814620 0.804321 BFGS: 111 16:15:11 -313.907244 0.789795 BFGS: 112 16:15:11 -313.999204 0.783031 BFGS: 113 16:15:12 -314.090517 0.779902 BFGS: 114 16:15:12 -314.181202 0.776750 BFGS: 115 16:15:13 -314.271162 0.772510 BFGS: 116 16:15:13 -314.360331 0.768118 BFGS: 117 16:15:13 -314.448721 0.763233 BFGS: 118 16:15:14 -314.536199 0.757497 BFGS: 119 16:15:14 -314.622765 0.751598 BFGS: 120 16:15:15 -314.708388 0.745622 BFGS: 121 16:15:15 -314.793081 0.739596 BFGS: 122 16:15:16 -314.876839 0.733536 BFGS: 123 16:15:16 -314.959670 0.727453 BFGS: 124 16:15:17 -315.041558 0.721103 BFGS: 125 16:15:17 -315.122498 0.714678 BFGS: 126 16:15:18 -315.202508 0.708220 BFGS: 127 16:15:18 -315.281576 0.701691 BFGS: 128 16:15:19 -315.359693 0.694923 BFGS: 129 16:15:19 -315.436865 0.688086 BFGS: 130 16:15:20 -315.513075 0.681221 BFGS: 131 16:15:20 -315.588333 0.674335 BFGS: 132 16:15:21 -315.662632 0.667433 BFGS: 133 16:15:21 -315.735976 0.660514 BFGS: 134 16:15:21 -315.808360 0.653578 BFGS: 135 16:15:22 -315.879782 0.646622 BFGS: 136 16:15:22 -315.950239 0.639644 BFGS: 137 16:15:23 -316.019726 0.632641 BFGS: 138 16:15:23 -316.088234 0.625609 BFGS: 139 16:15:24 -316.155758 0.618613 BFGS: 140 16:15:24 -316.222304 0.611970 BFGS: 141 16:15:24 -316.287838 0.605321 BFGS: 142 16:15:25 -316.352359 0.598660 BFGS: 143 16:15:25 -316.415854 0.591976 BFGS: 144 16:15:26 -316.478310 0.585257 BFGS: 145 16:15:26 -316.539707 0.578495 BFGS: 146 16:15:27 -316.600024 0.571683 BFGS: 147 16:15:27 -316.659235 0.564812 BFGS: 148 16:15:27 -316.717312 0.557879 BFGS: 149 16:15:28 -316.774259 0.551758 BFGS: 150 16:15:28 -316.830058 0.545675 BFGS: 151 16:15:29 -316.884519 0.539160 BFGS: 152 16:15:29 -316.937527 0.531959 BFGS: 153 16:15:29 -316.988951 0.524323 BFGS: 154 16:15:30 -317.038701 0.516474 BFGS: 155 16:15:30 -317.086750 0.508474 BFGS: 156 16:15:30 -317.133031 0.500347 BFGS: 157 16:15:31 -317.177507 0.492109 BFGS: 158 16:15:31 -317.220131 0.483775 BFGS: 159 16:15:32 -317.260883 0.475705 BFGS: 160 16:15:32 -317.299769 0.467678 BFGS: 161 16:15:32 -317.336787 0.459549 BFGS: 162 16:15:33 -317.371518 0.451450 BFGS: 163 16:15:33 -317.403255 0.464693 BFGS: 164 16:15:34 -317.432301 0.502106 BFGS: 165 16:15:34 -317.459025 0.538054 BFGS: 166 16:15:34 -317.483853 0.572256 BFGS: 167 16:15:35 -317.507258 0.604447 BFGS: 168 16:15:35 -317.529732 0.634398 BFGS: 169 16:15:36 -317.551757 0.661936 BFGS: 170 16:15:36 -317.573774 0.686958 BFGS: 171 16:15:36 -317.596150 0.709436 BFGS: 172 16:15:37 -317.619173 0.729411 BFGS: 173 16:15:37 -317.643040 0.746976 BFGS: 174 16:15:38 -317.667875 0.762265 BFGS: 175 16:15:38 -317.693738 0.775428 BFGS: 176 16:15:38 -317.720643 0.786625 BFGS: 177 16:15:39 -317.748566 0.796016 BFGS: 178 16:15:39 -317.777464 0.803752 BFGS: 179 16:15:39 -317.807276 0.809978 BFGS: 180 16:15:39 -317.837933 0.814825 BFGS: 181 16:15:40 -317.869360 0.818415 BFGS: 182 16:15:40 -317.901481 0.820863 BFGS: 183 16:15:40 -317.934218 0.822269 BFGS: 184 16:15:41 -317.967498 0.822728 BFGS: 185 16:15:41 -318.001246 0.822329 BFGS: 186 16:15:41 -318.035393 0.821148 BFGS: 187 16:15:42 -318.069872 0.819261 BFGS: 188 16:15:42 -318.104621 0.816735 BFGS: 189 16:15:42 -318.139581 0.813631 BFGS: 190 16:15:42 -318.174698 0.810006 BFGS: 191 16:15:43 -318.209921 0.805912 BFGS: 192 16:15:43 -318.245205 0.801398 BFGS: 193 16:15:43 -318.280506 0.796506 BFGS: 194 16:15:44 -318.315788 0.791278 BFGS: 195 16:15:44 -318.351038 0.785496 BFGS: 196 16:15:44 -318.386134 0.779416 BFGS: 197 16:15:45 -318.421013 0.773171 BFGS: 198 16:15:45 -318.455571 0.766993 BFGS: 199 16:15:45 -318.490088 0.760421 BFGS: 200 16:15:46 -318.524571 0.753549 BFGS: 201 16:15:46 -318.558988 0.746389 BFGS: 202 16:15:46 -318.593302 0.738950 BFGS: 203 16:15:47 -318.627481 0.731246 BFGS: 204 16:15:47 -318.661486 0.723352 BFGS: 205 16:15:47 -318.695272 0.715212 BFGS: 206 16:15:48 -318.729114 0.706364 BFGS: 207 16:15:48 -318.762946 0.697050 BFGS: 208 16:15:48 -318.796711 0.687298 BFGS: 209 16:15:49 -318.830350 0.677142 BFGS: 210 16:15:49 -318.863813 0.666601 BFGS: 211 16:15:50 -318.897049 0.655701 BFGS: 212 16:15:50 -318.930015 0.644463 BFGS: 213 16:15:50 -318.962667 0.632908 BFGS: 214 16:15:50 -318.994948 0.621054 BFGS: 215 16:15:51 -319.026984 0.608664 BFGS: 216 16:15:51 -319.058801 0.595727 BFGS: 217 16:15:51 -319.090335 0.582312 BFGS: 218 16:15:52 -319.121530 0.568465 BFGS: 219 16:15:52 -319.152331 0.554222 BFGS: 220 16:15:52 -319.182690 0.539617 BFGS: 221 16:15:53 -319.212563 0.524678 BFGS: 222 16:15:53 -319.241909 0.509428 BFGS: 223 16:15:53 -319.270689 0.493890 BFGS: 224 16:15:54 -319.298774 0.478083 BFGS: 225 16:15:54 -319.326217 0.461695 BFGS: 226 16:15:54 -319.352988 0.444857 BFGS: 227 16:15:54 -319.379042 0.427599 BFGS: 228 16:15:55 -319.404335 0.409916 BFGS: 229 16:15:55 -319.428824 0.391810 BFGS: 230 16:15:55 -319.452470 0.373273 BFGS: 231 16:15:56 -319.475232 0.367002 BFGS: 232 16:15:56 -319.497069 0.360009 BFGS: 233 16:15:56 -319.517943 0.352107 BFGS: 234 16:15:56 -319.537814 0.343231 BFGS: 235 16:15:57 -319.556642 0.333305 BFGS: 236 16:15:57 -319.574385 0.322233 BFGS: 237 16:15:57 -319.591002 0.309894 BFGS: 238 16:15:58 -319.606449 0.296127 BFGS: 239 16:15:58 -319.620681 0.280717 BFGS: 240 16:15:58 -319.633655 0.263356 BFGS: 241 16:15:59 -319.645337 0.243580 BFGS: 242 16:15:59 -319.655667 0.220815 BFGS: 243 16:15:59 -319.664577 0.194018 BFGS: 244 16:15:59 -319.672071 0.161106 BFGS: 245 16:16:00 -319.678181 0.120932 BFGS: 246 16:16:00 -319.683760 0.083031 BFGS: 247 16:16:00 -319.692600 0.069433 BFGS: 248 16:16:01 -319.699746 0.057243 BFGS: 249 16:16:01 -319.704620 0.047466 BFGS: 250 16:16:01 -319.707983 0.038024 BFGS: 251 16:16:01 -319.709739 0.033755 BFGS: 252 16:16:02 -319.710090 0.041194 BFGS: 253 16:16:02 -319.710698 0.049242 BFGS: 254 16:16:02 -319.711520 0.052610 BFGS: 255 16:16:03 -319.712303 0.045938 BFGS: 256 16:16:03 -319.712752 0.032617 BFGS: 257 16:16:03 -319.712953 0.021376 BFGS: 258 16:16:03 -319.713117 0.012289 BFGS: 259 16:16:04 -319.713345 0.011794 BFGS: 260 16:16:04 -319.713509 0.013203 BFGS: 261 16:16:04 -319.713576 0.014579 BFGS: 262 16:16:04 -319.713595 0.007188 BFGS: 263 16:16:05 -319.713601 0.003697 BFGS: 264 16:16:05 -319.713604 0.000581 BFGS: 265 16:16:05 -319.713604 0.000079 BFGS: 266 16:16:05 -319.713604 0.000022 BFGS: 267 16:16:06 -319.713604 0.000012 BFGS: 268 16:16:06 -319.713604 0.000005 BFGS: 269 16:16:06 -319.713604 0.000000 BFGS: 270 16:16:06 -319.713604 0.000000 BFGS: 271 16:16:07 -319.713604 0.000000 BFGS: 272 16:16:07 -319.713604 0.000000 Minimization converged after 272 steps. Maximum force component: 2.351200162733006e-09 eV/Angstrom Maximum stress component: 1.1275424291620136e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [8.68269791e-01 8.68269791e-01 8.80692698e-32] [1.31730209e-01 1.31730209e-01 2.15533510e-32] [1.31730209e-01 8.68269791e-01 4.57555287e-32] [8.68269791e-01 1.31730209e-01 3.61725123e-32] [6.31730209e-01 6.31730209e-01 5.00000000e-01] [3.68269791e-01 3.68269791e-01 5.00000000e-01] [3.68269791e-01 6.31730209e-01 5.00000000e-01] [6.31730209e-01 3.68269791e-01 5.00000000e-01] [6.33590551e-01 6.33590551e-01 0.00000000e+00] [3.66409449e-01 3.66409449e-01 0.00000000e+00] [3.66409449e-01 6.33590551e-01 3.13810042e-33] [6.33590551e-01 3.66409449e-01 2.01108371e-32] [8.66409449e-01 8.66409449e-01 5.00000000e-01] [1.33590551e-01 1.33590551e-01 5.00000000e-01] [1.33590551e-01 8.66409449e-01 5.00000000e-01] [8.66409449e-01 1.33590551e-01 5.00000000e-01] [3.03100615e-01 1.61792353e-32 0.00000000e+00] [6.96899385e-01 3.77485700e-32 0.00000000e+00] [5.65479760e-33 3.03100615e-01 0.00000000e+00] [1.18208209e-32 6.96899385e-01 0.00000000e+00] [1.96899385e-01 5.00000000e-01 5.00000000e-01] [8.03100615e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.96899385e-01 5.00000000e-01] [5.00000000e-01 8.03100615e-01 5.00000000e-01] [8.34076091e-01 1.65923909e-01 2.47197514e-01] [1.65923909e-01 8.34076091e-01 2.47197514e-01] [8.34076091e-01 8.34076091e-01 2.47197514e-01] [1.65923909e-01 1.65923909e-01 2.47197514e-01] [1.65923909e-01 1.65923909e-01 7.52802486e-01] [8.34076091e-01 8.34076091e-01 7.52802486e-01] [1.65923909e-01 8.34076091e-01 7.52802486e-01] [8.34076091e-01 1.65923909e-01 7.52802486e-01] [6.65923909e-01 3.34076091e-01 2.52802486e-01] [3.34076091e-01 6.65923909e-01 2.52802486e-01] [6.65923909e-01 6.65923909e-01 2.52802486e-01] [3.34076091e-01 3.34076091e-01 2.52802486e-01] [3.34076091e-01 3.34076091e-01 7.47197514e-01] [6.65923909e-01 6.65923909e-01 7.47197514e-01] [3.34076091e-01 6.65923909e-01 7.47197514e-01] [6.65923909e-01 3.34076091e-01 7.47197514e-01]] cellpar = Cell([[13.245778437642404, -6.089536583581873e-36, 3.446922417402991e-38], [4.534712034311576e-36, 13.2457784376424, -2.4403727006799562e-18], [-4.631767442773627e-37, -1.1048913198430184e-18, 5.707640325401318]]) forces = [[-7.83680758e-30 1.08950696e-49 -5.62816789e-31] [ 2.61226919e-30 -2.61226919e-30 -2.25126716e-30] [-2.61226919e-30 -1.04490768e-29 -1.12563358e-30] [-5.22453838e-30 -2.17901392e-49 1.12563358e-30] [ 5.87760568e-30 -2.65308590e-30 5.62816789e-31] [ 1.30613460e-30 -3.26852088e-49 1.68845037e-30] [-1.12267803e-66 -2.61226919e-30 2.81408395e-30] [ 2.61226919e-30 5.22453838e-30 -4.50253431e-30] [-2.35120016e-09 -2.35120016e-09 4.35993962e-28] [ 2.35120016e-09 2.35120016e-09 -4.29802978e-28] [ 2.35120016e-09 -2.35120016e-09 4.33179878e-28] [-2.35120016e-09 2.35120016e-09 -4.28114527e-28] [ 2.35120016e-09 2.35120016e-09 -4.35431145e-28] [-2.35120016e-09 -2.35120016e-09 4.39933680e-28] [-2.35120016e-09 2.35120016e-09 -4.33179878e-28] [ 2.35120016e-09 -2.35120016e-09 4.30928611e-28] [ 1.13341459e-09 1.13341459e-09 -2.22325381e-28] [-1.13341459e-09 -1.13341459e-09 2.11069045e-28] [-1.13341459e-09 1.13341459e-09 -2.09943411e-28] [ 1.13341459e-09 -1.13341459e-09 2.13320312e-28] [-1.13341459e-09 -1.13341459e-09 2.22325381e-28] [ 1.13341459e-09 1.13341459e-09 -2.11069045e-28] [ 1.13341459e-09 -1.13341459e-09 2.09943411e-28] [-1.13341459e-09 1.13341459e-09 -2.14445946e-28] [-9.63627404e-10 -4.08167061e-32 4.92464691e-31] [ 9.63627404e-10 -3.46942002e-31 -7.03520987e-32] [-3.29899281e-46 -9.63627404e-10 1.77466213e-28] [ 3.29899281e-46 9.63627404e-10 -1.77536566e-28] [ 9.63627404e-10 -4.42957943e-46 -2.81408395e-31] [-9.63627404e-10 3.26533649e-31 1.40704197e-31] [ 3.29899281e-46 9.63627404e-10 -1.77466213e-28] [-3.29899281e-46 -9.63627404e-10 1.77536566e-28] [ 6.31462297e-10 1.40627438e-10 4.32131219e-10] [-6.31462297e-10 -1.40627438e-10 4.32131219e-10] [-1.40627438e-10 6.31462297e-10 4.32131219e-10] [ 1.40627438e-10 -6.31462297e-10 4.32131219e-10] [-6.31462297e-10 1.40627438e-10 -4.32131219e-10] [ 6.31462297e-10 -1.40627438e-10 -4.32131219e-10] [ 1.40627438e-10 6.31462297e-10 -4.32131219e-10] [-1.40627438e-10 -6.31462297e-10 -4.32131219e-10] [-6.31462297e-10 -1.40627438e-10 -4.32131219e-10] [ 6.31462297e-10 1.40627438e-10 -4.32131219e-10] [ 1.40627438e-10 -6.31462297e-10 -4.32131219e-10] [-1.40627438e-10 6.31462297e-10 -4.32131219e-10] [ 6.31462297e-10 -1.40627438e-10 4.32131219e-10] [-6.31462297e-10 1.40627438e-10 4.32131219e-10] [-1.40627438e-10 -6.31462297e-10 4.32131219e-10] [ 1.40627438e-10 6.31462297e-10 4.32131219e-10]] stress = [ 4.39871178e-11 4.39871178e-11 1.12754243e-10 -3.40286936e-27 -3.26074150e-34 8.07541813e-51] energy per atom = -6.660700086992924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_126_f2hi_k, while relaxed is A2B_tI48_139_f2hi_m. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.