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 17:25:34 -282.924100 10.773097 BFGS: 1 17:25:34 -287.726435 6.064208 BFGS: 2 17:25:35 -291.831919 2.745463 BFGS: 3 17:25:35 -294.730582 2.524112 BFGS: 4 17:25:35 -296.343650 3.039715 BFGS: 5 17:25:35 -297.217483 3.302709 BFGS: 6 17:25:36 -297.801216 3.411496 BFGS: 7 17:25:36 -298.242439 3.457114 BFGS: 8 17:25:36 -298.608595 3.471506 BFGS: 9 17:25:37 -298.928500 3.467661 BFGS: 10 17:25:37 -299.216755 3.452353 BFGS: 11 17:25:37 -299.481693 3.429469 BFGS: 12 17:25:37 -299.729495 3.401767 BFGS: 13 17:25:37 -299.964434 3.371156 BFGS: 14 17:25:37 -300.189609 3.338683 BFGS: 15 17:25:37 -300.407237 3.305003 BFGS: 16 17:25:38 -300.618930 3.270526 BFGS: 17 17:25:38 -300.825867 3.235524 BFGS: 18 17:25:38 -301.028918 3.200184 BFGS: 19 17:25:38 -301.228729 3.164637 BFGS: 20 17:25:38 -301.425787 3.128980 BFGS: 21 17:25:38 -301.620458 3.093284 BFGS: 22 17:25:38 -301.813023 3.057606 BFGS: 23 17:25:38 -302.003693 3.021989 BFGS: 24 17:25:39 -302.192633 2.986468 BFGS: 25 17:25:39 -302.379967 2.951071 BFGS: 26 17:25:39 -302.565790 2.915820 BFGS: 27 17:25:39 -302.750174 2.880734 BFGS: 28 17:25:39 -302.933173 2.845829 BFGS: 29 17:25:40 -303.114825 2.811118 BFGS: 30 17:25:40 -303.295158 2.776613 BFGS: 31 17:25:40 -303.474192 2.742323 BFGS: 32 17:25:41 -303.651941 2.708256 BFGS: 33 17:25:41 -303.828434 2.674399 BFGS: 34 17:25:41 -304.003676 2.640774 BFGS: 35 17:25:41 -304.177663 2.607392 BFGS: 36 17:25:42 -304.350391 2.574261 BFGS: 37 17:25:42 -304.521852 2.541385 BFGS: 38 17:25:42 -304.692037 2.508770 BFGS: 39 17:25:42 -304.860937 2.476420 BFGS: 40 17:25:42 -305.028540 2.444340 BFGS: 41 17:25:43 -305.194834 2.412534 BFGS: 42 17:25:43 -305.359806 2.381007 BFGS: 43 17:25:43 -305.523446 2.349763 BFGS: 44 17:25:43 -305.685739 2.318808 BFGS: 45 17:25:44 -305.846676 2.288146 BFGS: 46 17:25:44 -306.006243 2.257781 BFGS: 47 17:25:44 -306.164430 2.227718 BFGS: 48 17:25:45 -306.321228 2.197963 BFGS: 49 17:25:45 -306.476626 2.168520 BFGS: 50 17:25:45 -306.630616 2.139393 BFGS: 51 17:25:45 -306.783191 2.110587 BFGS: 52 17:25:46 -306.934345 2.082107 BFGS: 53 17:25:46 -307.084072 2.053956 BFGS: 54 17:25:46 -307.232368 2.026139 BFGS: 55 17:25:47 -307.379231 1.998657 BFGS: 56 17:25:47 -307.524660 1.971514 BFGS: 57 17:25:48 -307.668632 1.943414 BFGS: 58 17:25:48 -307.811076 1.915047 BFGS: 59 17:25:48 -307.952028 1.887009 BFGS: 60 17:25:49 -308.091659 1.859492 BFGS: 61 17:25:49 -308.229968 1.833365 BFGS: 62 17:25:50 -308.367037 1.808078 BFGS: 63 17:25:50 -308.502899 1.783463 BFGS: 64 17:25:50 -308.637593 1.759427 BFGS: 65 17:25:51 -308.771146 1.735915 BFGS: 66 17:25:52 -308.903568 1.711710 BFGS: 67 17:25:53 -309.034882 1.687191 BFGS: 68 17:25:53 -309.165107 1.663073 BFGS: 69 17:25:53 -309.294249 1.639335 BFGS: 70 17:25:53 -309.422329 1.615946 BFGS: 71 17:25:53 -309.549363 1.592883 BFGS: 72 17:25:54 -309.675371 1.570127 BFGS: 73 17:25:54 -309.800373 1.547659 BFGS: 74 17:25:55 -309.924389 1.525463 BFGS: 75 17:25:56 -310.047438 1.503526 BFGS: 76 17:25:56 -310.169539 1.481838 BFGS: 77 17:25:56 -310.290712 1.460390 BFGS: 78 17:25:57 -310.410974 1.439173 BFGS: 79 17:25:57 -310.530343 1.418183 BFGS: 80 17:25:57 -310.648839 1.397413 BFGS: 81 17:25:58 -310.766477 1.376858 BFGS: 82 17:25:58 -310.883276 1.356513 BFGS: 83 17:25:58 -310.999253 1.336375 BFGS: 84 17:25:58 -311.114425 1.316440 BFGS: 85 17:25:58 -311.228809 1.296703 BFGS: 86 17:25:58 -311.342373 1.276053 BFGS: 87 17:25:58 -311.455117 1.255253 BFGS: 88 17:25:58 -311.567019 1.234560 BFGS: 89 17:25:58 -311.678103 1.213991 BFGS: 90 17:25:59 -311.788375 1.193558 BFGS: 91 17:25:59 -311.897829 1.172363 BFGS: 92 17:25:59 -312.006416 1.150738 BFGS: 93 17:25:59 -312.114175 1.129291 BFGS: 94 17:25:59 -312.221094 1.108050 BFGS: 95 17:25:59 -312.327215 1.086981 BFGS: 96 17:25:59 -312.432546 1.066072 BFGS: 97 17:25:59 -312.537112 1.045308 BFGS: 98 17:25:59 -312.640927 1.024684 BFGS: 99 17:25:59 -312.743918 1.004019 BFGS: 100 17:25:59 -312.845878 0.983318 BFGS: 101 17:26:00 -312.946831 0.962576 BFGS: 102 17:26:01 -313.046787 0.941813 BFGS: 103 17:26:01 -313.145770 0.921047 BFGS: 104 17:26:01 -313.243793 0.900294 BFGS: 105 17:26:02 -313.340877 0.879563 BFGS: 106 17:26:02 -313.437096 0.862657 BFGS: 107 17:26:02 -313.532576 0.848032 BFGS: 108 17:26:03 -313.627307 0.833434 BFGS: 109 17:26:03 -313.721315 0.818865 BFGS: 110 17:26:03 -313.814620 0.804321 BFGS: 111 17:26:04 -313.907244 0.789795 BFGS: 112 17:26:04 -313.999204 0.783031 BFGS: 113 17:26:04 -314.090517 0.779902 BFGS: 114 17:26:04 -314.181202 0.776750 BFGS: 115 17:26:04 -314.271162 0.772510 BFGS: 116 17:26:04 -314.360331 0.768118 BFGS: 117 17:26:04 -314.448721 0.763233 BFGS: 118 17:26:05 -314.536199 0.757497 BFGS: 119 17:26:05 -314.622765 0.751598 BFGS: 120 17:26:05 -314.708388 0.745622 BFGS: 121 17:26:05 -314.793081 0.739596 BFGS: 122 17:26:05 -314.876839 0.733536 BFGS: 123 17:26:05 -314.959670 0.727453 BFGS: 124 17:26:05 -315.041558 0.721103 BFGS: 125 17:26:05 -315.122498 0.714678 BFGS: 126 17:26:05 -315.202508 0.708220 BFGS: 127 17:26:05 -315.281576 0.701691 BFGS: 128 17:26:05 -315.359693 0.694923 BFGS: 129 17:26:05 -315.436865 0.688086 BFGS: 130 17:26:05 -315.513075 0.681221 BFGS: 131 17:26:05 -315.588333 0.674335 BFGS: 132 17:26:06 -315.662632 0.667433 BFGS: 133 17:26:06 -315.735976 0.660514 BFGS: 134 17:26:06 -315.808360 0.653578 BFGS: 135 17:26:06 -315.879782 0.646622 BFGS: 136 17:26:06 -315.950239 0.639644 BFGS: 137 17:26:07 -316.019726 0.632641 BFGS: 138 17:26:07 -316.088234 0.625609 BFGS: 139 17:26:07 -316.155758 0.618613 BFGS: 140 17:26:07 -316.222304 0.611970 BFGS: 141 17:26:07 -316.287838 0.605321 BFGS: 142 17:26:07 -316.352359 0.598660 BFGS: 143 17:26:07 -316.415854 0.591976 BFGS: 144 17:26:07 -316.478310 0.585257 BFGS: 145 17:26:08 -316.539707 0.578495 BFGS: 146 17:26:08 -316.600024 0.571683 BFGS: 147 17:26:08 -316.659235 0.564812 BFGS: 148 17:26:08 -316.717312 0.557879 BFGS: 149 17:26:09 -316.774259 0.551758 BFGS: 150 17:26:09 -316.830058 0.545675 BFGS: 151 17:26:09 -316.884519 0.539160 BFGS: 152 17:26:10 -316.937527 0.531959 BFGS: 153 17:26:10 -316.988951 0.524323 BFGS: 154 17:26:10 -317.038701 0.516474 BFGS: 155 17:26:10 -317.086750 0.508474 BFGS: 156 17:26:11 -317.133031 0.500347 BFGS: 157 17:26:11 -317.177507 0.492109 BFGS: 158 17:26:11 -317.220131 0.483775 BFGS: 159 17:26:11 -317.260883 0.475705 BFGS: 160 17:26:12 -317.299769 0.467678 BFGS: 161 17:26:12 -317.336787 0.459549 BFGS: 162 17:26:12 -317.371518 0.451450 BFGS: 163 17:26:13 -317.403255 0.464693 BFGS: 164 17:26:13 -317.432301 0.502106 BFGS: 165 17:26:13 -317.459025 0.538054 BFGS: 166 17:26:13 -317.483853 0.572256 BFGS: 167 17:26:13 -317.507258 0.604447 BFGS: 168 17:26:13 -317.529732 0.634398 BFGS: 169 17:26:13 -317.551757 0.661936 BFGS: 170 17:26:13 -317.573774 0.686958 BFGS: 171 17:26:13 -317.596150 0.709436 BFGS: 172 17:26:13 -317.619173 0.729411 BFGS: 173 17:26:13 -317.643040 0.746976 BFGS: 174 17:26:13 -317.667875 0.762265 BFGS: 175 17:26:13 -317.693738 0.775428 BFGS: 176 17:26:14 -317.720643 0.786625 BFGS: 177 17:26:14 -317.748566 0.796016 BFGS: 178 17:26:15 -317.777464 0.803752 BFGS: 179 17:26:15 -317.807276 0.809978 BFGS: 180 17:26:16 -317.837933 0.814825 BFGS: 181 17:26:16 -317.869360 0.818415 BFGS: 182 17:26:16 -317.901481 0.820863 BFGS: 183 17:26:16 -317.934218 0.822269 BFGS: 184 17:26:17 -317.967498 0.822728 BFGS: 185 17:26:17 -318.001246 0.822329 BFGS: 186 17:26:17 -318.035393 0.821148 BFGS: 187 17:26:17 -318.069872 0.819261 BFGS: 188 17:26:17 -318.104621 0.816735 BFGS: 189 17:26:17 -318.139581 0.813631 BFGS: 190 17:26:17 -318.174698 0.810006 BFGS: 191 17:26:17 -318.209921 0.805912 BFGS: 192 17:26:18 -318.245205 0.801398 BFGS: 193 17:26:18 -318.280506 0.796506 BFGS: 194 17:26:18 -318.315788 0.791278 BFGS: 195 17:26:18 -318.351038 0.785496 BFGS: 196 17:26:18 -318.386134 0.779416 BFGS: 197 17:26:18 -318.421013 0.773171 BFGS: 198 17:26:18 -318.455571 0.766993 BFGS: 199 17:26:18 -318.490088 0.760421 BFGS: 200 17:26:19 -318.524571 0.753549 BFGS: 201 17:26:19 -318.558988 0.746389 BFGS: 202 17:26:19 -318.593302 0.738950 BFGS: 203 17:26:19 -318.627481 0.731246 BFGS: 204 17:26:19 -318.661486 0.723352 BFGS: 205 17:26:19 -318.695272 0.715212 BFGS: 206 17:26:19 -318.729114 0.706364 BFGS: 207 17:26:19 -318.762946 0.697050 BFGS: 208 17:26:19 -318.796711 0.687298 BFGS: 209 17:26:19 -318.830350 0.677142 BFGS: 210 17:26:19 -318.863813 0.666601 BFGS: 211 17:26:19 -318.897049 0.655701 BFGS: 212 17:26:19 -318.930015 0.644463 BFGS: 213 17:26:19 -318.962667 0.632908 BFGS: 214 17:26:20 -318.994948 0.621054 BFGS: 215 17:26:20 -319.026984 0.608664 BFGS: 216 17:26:20 -319.058801 0.595727 BFGS: 217 17:26:20 -319.090335 0.582312 BFGS: 218 17:26:20 -319.121530 0.568465 BFGS: 219 17:26:20 -319.152331 0.554222 BFGS: 220 17:26:20 -319.182690 0.539617 BFGS: 221 17:26:20 -319.212563 0.524678 BFGS: 222 17:26:21 -319.241909 0.509428 BFGS: 223 17:26:21 -319.270689 0.493890 BFGS: 224 17:26:21 -319.298774 0.478083 BFGS: 225 17:26:21 -319.326217 0.461695 BFGS: 226 17:26:21 -319.352988 0.444857 BFGS: 227 17:26:21 -319.379042 0.427599 BFGS: 228 17:26:21 -319.404335 0.409916 BFGS: 229 17:26:21 -319.428824 0.391810 BFGS: 230 17:26:22 -319.452470 0.373273 BFGS: 231 17:26:22 -319.475232 0.367002 BFGS: 232 17:26:22 -319.497069 0.360009 BFGS: 233 17:26:22 -319.517943 0.352107 BFGS: 234 17:26:22 -319.537814 0.343231 BFGS: 235 17:26:23 -319.556642 0.333305 BFGS: 236 17:26:24 -319.574385 0.322233 BFGS: 237 17:26:24 -319.591002 0.309894 BFGS: 238 17:26:25 -319.606449 0.296127 BFGS: 239 17:26:26 -319.620681 0.280717 BFGS: 240 17:26:26 -319.633655 0.263356 BFGS: 241 17:26:26 -319.645337 0.243580 BFGS: 242 17:26:26 -319.655667 0.220815 BFGS: 243 17:26:26 -319.664577 0.194018 BFGS: 244 17:26:27 -319.672071 0.161106 BFGS: 245 17:26:27 -319.678181 0.120932 BFGS: 246 17:26:27 -319.683760 0.083031 BFGS: 247 17:26:27 -319.692600 0.069433 BFGS: 248 17:26:27 -319.699746 0.057243 BFGS: 249 17:26:28 -319.704620 0.047466 BFGS: 250 17:26:28 -319.707983 0.038024 BFGS: 251 17:26:28 -319.709739 0.033755 BFGS: 252 17:26:28 -319.710090 0.041194 BFGS: 253 17:26:29 -319.710698 0.049242 BFGS: 254 17:26:29 -319.711520 0.052610 BFGS: 255 17:26:29 -319.712303 0.045938 BFGS: 256 17:26:29 -319.712752 0.032617 BFGS: 257 17:26:30 -319.712953 0.021376 BFGS: 258 17:26:30 -319.713117 0.012289 BFGS: 259 17:26:30 -319.713345 0.011794 BFGS: 260 17:26:30 -319.713509 0.013203 BFGS: 261 17:26:30 -319.713576 0.014579 BFGS: 262 17:26:31 -319.713595 0.007188 BFGS: 263 17:26:31 -319.713601 0.003697 BFGS: 264 17:26:31 -319.713604 0.000581 BFGS: 265 17:26:31 -319.713604 0.000079 BFGS: 266 17:26:32 -319.713604 0.000022 BFGS: 267 17:26:32 -319.713604 0.000012 BFGS: 268 17:26:32 -319.713604 0.000005 BFGS: 269 17:26:32 -319.713604 0.000000 BFGS: 270 17:26:32 -319.713604 0.000000 BFGS: 271 17:26:33 -319.713604 0.000000 BFGS: 272 17:26:33 -319.713604 0.000000 Minimization converged after 272 steps. Maximum force component: 2.351182063278779e-09 eV/Angstrom Maximum stress component: 1.1275181964736369e-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 2.59146357e-32] [1.31730209e-01 1.31730209e-01 0.00000000e+00] [1.31730209e-01 8.68269791e-01 4.15713948e-32] [8.68269791e-01 1.31730209e-01 0.00000000e+00] [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 4.34610036e-32] [3.66409449e-01 3.66409449e-01 3.25282667e-32] [3.66409449e-01 6.33590551e-01 0.00000000e+00] [6.33590551e-01 3.66409449e-01 3.42829035e-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 0.00000000e+00 1.53638860e-32] [6.96899385e-01 0.00000000e+00 4.01014191e-32] [1.10942505e-32 3.03100615e-01 2.30802224e-32] [1.41778726e-32 6.96899385e-01 7.72040189e-32] [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([[13.245778437642402, 4.5316867893461005e-36, 3.2883839006793697e-38], [-2.2322976112276803e-36, 13.245778437642404, -1.3627153886726207e-17], [-1.0993409342345132e-37, -6.260847671554237e-18, 5.707640325401314]]) forces = [[-2.61226919e-30 -7.40840694e-48 6.75380147e-30] [-5.22453838e-30 5.22453838e-30 4.50253431e-30] [-2.61226919e-30 -1.23473449e-48 1.12563358e-30] [-1.30613460e-30 -5.22453838e-30 7.87943505e-30] [-7.03725972e-67 3.91840379e-30 2.25126716e-30] [ 4.40243079e-67 -2.61226919e-30 2.68748224e-48] [ 4.29402740e-67 -2.61226919e-30 5.62816789e-31] [ 3.86041386e-67 -2.61226919e-30 2.81408395e-30] [-2.35118206e-09 -2.35118206e-09 2.41887783e-27] [ 2.35118206e-09 2.35118206e-09 -2.41775220e-27] [ 2.35118206e-09 -2.35118206e-09 2.42338036e-27] [-2.35118206e-09 2.35118206e-09 -2.41493811e-27] [ 2.35118206e-09 2.35118206e-09 -2.41662656e-27] [-2.35118206e-09 -2.35118206e-09 2.41550093e-27] [-2.35118206e-09 2.35118206e-09 -2.42338036e-27] [ 2.35118206e-09 -2.35118206e-09 2.41254614e-27] [ 1.13338607e-09 1.13338607e-09 -1.16179765e-27] [-1.13338607e-09 -1.13338607e-09 1.17277258e-27] [-1.13338607e-09 1.13338607e-09 -1.16489314e-27] [ 1.13338607e-09 -1.13338607e-09 1.16601878e-27] [-1.13338607e-09 -1.13338607e-09 1.17052131e-27] [ 1.13338607e-09 1.13338607e-09 -1.17164694e-27] [ 1.13338607e-09 -1.13338607e-09 1.16376751e-27] [-1.13338607e-09 1.13338607e-09 -1.16714441e-27] [-9.63627947e-10 -3.29679381e-46 -2.39229324e-48] [ 9.63627947e-10 3.29452691e-46 2.06659290e-31] [ 1.63266825e-31 -9.63627947e-10 9.91337764e-28] [-1.62399241e-46 9.63627947e-10 -9.91320176e-28] [ 9.63627947e-10 3.29717966e-46 -3.51760493e-32] [-9.63627947e-10 -3.29592564e-46 -7.91461110e-32] [-2.24491884e-31 9.63627947e-10 -9.91372940e-28] [ 1.62399241e-46 -9.63627947e-10 9.91232236e-28] [ 6.31459970e-10 1.40628773e-10 4.32129133e-10] [-6.31459970e-10 -1.40628773e-10 4.32129133e-10] [-1.40628773e-10 6.31459970e-10 4.32129133e-10] [ 1.40628773e-10 -6.31459970e-10 4.32129133e-10] [-6.31459970e-10 1.40628773e-10 -4.32129133e-10] [ 6.31459970e-10 -1.40628773e-10 -4.32129133e-10] [ 1.40628773e-10 6.31459970e-10 -4.32129133e-10] [-1.40628773e-10 -6.31459970e-10 -4.32129133e-10] [-6.31459970e-10 -1.40628773e-10 -4.32129133e-10] [ 6.31459970e-10 1.40628773e-10 -4.32129133e-10] [ 1.40628773e-10 -6.31459970e-10 -4.32129133e-10] [-1.40628773e-10 6.31459970e-10 -4.32129133e-10] [ 6.31459970e-10 -1.40628773e-10 4.32129133e-10] [-6.31459970e-10 1.40628773e-10 4.32129133e-10] [-1.40628773e-10 -6.31459970e-10 4.32129133e-10] [ 1.40628773e-10 6.31459970e-10 4.32129133e-10]] stress = [4.39865981e-11 4.39865981e-11 1.12751820e-10 3.09884446e-28 1.63037075e-34 3.02366662e-52] 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.