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 15:42:37 -282.924100 10.7731 BFGS: 1 15:42:38 -287.726435 6.0642 BFGS: 2 15:42:39 -291.831919 2.7455 BFGS: 3 15:42:41 -294.730582 2.5241 BFGS: 4 15:42:42 -296.343650 3.0397 BFGS: 5 15:42:43 -297.217483 3.3027 BFGS: 6 15:42:43 -297.801216 3.4115 BFGS: 7 15:42:45 -298.242439 3.4571 BFGS: 8 15:42:46 -298.608595 3.4715 BFGS: 9 15:42:47 -298.928500 3.4677 BFGS: 10 15:42:47 -299.216755 3.4524 BFGS: 11 15:42:48 -299.481693 3.4295 BFGS: 12 15:42:49 -299.729495 3.4018 BFGS: 13 15:42:51 -299.964434 3.3712 BFGS: 14 15:42:52 -300.189609 3.3387 BFGS: 15 15:42:56 -300.407237 3.3050 BFGS: 16 15:42:57 -300.618930 3.2705 BFGS: 17 15:42:59 -300.825867 3.2355 BFGS: 18 15:43:05 -301.028918 3.2002 BFGS: 19 15:43:07 -301.228729 3.1646 BFGS: 20 15:43:11 -301.425787 3.1290 BFGS: 21 15:43:12 -301.620458 3.0933 BFGS: 22 15:43:14 -301.813023 3.0576 BFGS: 23 15:43:16 -302.003693 3.0220 BFGS: 24 15:43:19 -302.192633 2.9865 BFGS: 25 15:43:21 -302.379967 2.9511 BFGS: 26 15:43:24 -302.565790 2.9158 BFGS: 27 15:43:25 -302.750174 2.8807 BFGS: 28 15:43:26 -302.933173 2.8458 BFGS: 29 15:43:28 -303.114825 2.8111 BFGS: 30 15:43:31 -303.295158 2.7766 BFGS: 31 15:43:32 -303.474192 2.7423 BFGS: 32 15:43:33 -303.651941 2.7083 BFGS: 33 15:43:34 -303.828434 2.6744 BFGS: 34 15:43:35 -304.003676 2.6408 BFGS: 35 15:43:37 -304.177663 2.6074 BFGS: 36 15:43:39 -304.350391 2.5743 BFGS: 37 15:43:41 -304.521852 2.5414 BFGS: 38 15:43:41 -304.692037 2.5088 BFGS: 39 15:43:41 -304.860937 2.4764 BFGS: 40 15:43:41 -305.028540 2.4443 BFGS: 41 15:43:43 -305.194834 2.4125 BFGS: 42 15:43:45 -305.359806 2.3810 BFGS: 43 15:43:47 -305.523446 2.3498 BFGS: 44 15:43:48 -305.685739 2.3188 BFGS: 45 15:43:48 -305.846676 2.2881 BFGS: 46 15:43:49 -306.006243 2.2578 BFGS: 47 15:43:50 -306.164430 2.2277 BFGS: 48 15:43:50 -306.321228 2.1980 BFGS: 49 15:43:51 -306.476626 2.1685 BFGS: 50 15:43:52 -306.630616 2.1394 BFGS: 51 15:43:52 -306.783191 2.1106 BFGS: 52 15:43:53 -306.934345 2.0821 BFGS: 53 15:43:53 -307.084072 2.0540 BFGS: 54 15:43:55 -307.232368 2.0261 BFGS: 55 15:43:55 -307.379231 1.9987 BFGS: 56 15:43:56 -307.524660 1.9715 BFGS: 57 15:43:56 -307.668632 1.9434 BFGS: 58 15:43:56 -307.811076 1.9150 BFGS: 59 15:43:57 -307.952028 1.8870 BFGS: 60 15:43:58 -308.091659 1.8595 BFGS: 61 15:43:59 -308.229968 1.8334 BFGS: 62 15:44:00 -308.367037 1.8081 BFGS: 63 15:44:00 -308.502899 1.7835 BFGS: 64 15:44:00 -308.637593 1.7594 BFGS: 65 15:44:01 -308.771146 1.7359 BFGS: 66 15:44:01 -308.903568 1.7117 BFGS: 67 15:44:02 -309.034882 1.6872 BFGS: 68 15:44:03 -309.165107 1.6631 BFGS: 69 15:44:04 -309.294249 1.6393 BFGS: 70 15:44:04 -309.422329 1.6159 BFGS: 71 15:44:04 -309.549363 1.5929 BFGS: 72 15:44:05 -309.675371 1.5701 BFGS: 73 15:44:05 -309.800373 1.5477 BFGS: 74 15:44:06 -309.924389 1.5255 BFGS: 75 15:44:06 -310.047438 1.5035 BFGS: 76 15:44:08 -310.169539 1.4818 BFGS: 77 15:44:09 -310.290712 1.4604 BFGS: 78 15:44:10 -310.410974 1.4392 BFGS: 79 15:44:11 -310.530343 1.4182 BFGS: 80 15:44:12 -310.648839 1.3974 BFGS: 81 15:44:15 -310.766477 1.3769 BFGS: 82 15:44:16 -310.883276 1.3565 BFGS: 83 15:44:17 -310.999253 1.3364 BFGS: 84 15:44:18 -311.114425 1.3164 BFGS: 85 15:44:19 -311.228809 1.2967 BFGS: 86 15:44:20 -311.342373 1.2761 BFGS: 87 15:44:20 -311.455117 1.2553 BFGS: 88 15:44:21 -311.567019 1.2346 BFGS: 89 15:44:22 -311.678103 1.2140 BFGS: 90 15:44:22 -311.788375 1.1936 BFGS: 91 15:44:22 -311.897829 1.1724 BFGS: 92 15:44:22 -312.006416 1.1507 BFGS: 93 15:44:23 -312.114175 1.1293 BFGS: 94 15:44:25 -312.221094 1.1080 BFGS: 95 15:44:26 -312.327215 1.0870 BFGS: 96 15:44:26 -312.432546 1.0661 BFGS: 97 15:44:27 -312.537112 1.0453 BFGS: 98 15:44:28 -312.640927 1.0247 BFGS: 99 15:44:29 -312.743918 1.0040 BFGS: 100 15:44:30 -312.845878 0.9833 BFGS: 101 15:44:31 -312.946831 0.9626 BFGS: 102 15:44:32 -313.046787 0.9418 BFGS: 103 15:44:32 -313.145770 0.9210 BFGS: 104 15:44:33 -313.243793 0.9003 BFGS: 105 15:44:34 -313.340877 0.8796 BFGS: 106 15:44:35 -313.437096 0.8627 BFGS: 107 15:44:35 -313.532576 0.8480 BFGS: 108 15:44:35 -313.627307 0.8334 BFGS: 109 15:44:36 -313.721315 0.8189 BFGS: 110 15:44:36 -313.814620 0.8043 BFGS: 111 15:44:37 -313.907244 0.7898 BFGS: 112 15:44:37 -313.999204 0.7830 BFGS: 113 15:44:37 -314.090517 0.7799 BFGS: 114 15:44:38 -314.181202 0.7767 BFGS: 115 15:44:38 -314.271162 0.7725 BFGS: 116 15:44:39 -314.360331 0.7681 BFGS: 117 15:44:41 -314.448721 0.7632 BFGS: 118 15:44:42 -314.536199 0.7575 BFGS: 119 15:44:42 -314.622765 0.7516 BFGS: 120 15:44:42 -314.708388 0.7456 BFGS: 121 15:44:42 -314.793081 0.7396 BFGS: 122 15:44:42 -314.876839 0.7335 BFGS: 123 15:44:42 -314.959670 0.7275 BFGS: 124 15:44:42 -315.041558 0.7211 BFGS: 125 15:44:43 -315.122498 0.7147 BFGS: 126 15:44:43 -315.202508 0.7082 BFGS: 127 15:44:43 -315.281576 0.7017 BFGS: 128 15:44:43 -315.359693 0.6949 BFGS: 129 15:44:44 -315.436865 0.6881 BFGS: 130 15:44:44 -315.513075 0.6812 BFGS: 131 15:44:44 -315.588333 0.6743 BFGS: 132 15:44:44 -315.662632 0.6674 BFGS: 133 15:44:45 -315.735976 0.6605 BFGS: 134 15:44:45 -315.808360 0.6536 BFGS: 135 15:44:45 -315.879782 0.6466 BFGS: 136 15:44:45 -315.950239 0.6396 BFGS: 137 15:44:46 -316.019726 0.6326 BFGS: 138 15:44:46 -316.088234 0.6256 BFGS: 139 15:44:46 -316.155758 0.6186 BFGS: 140 15:44:47 -316.222304 0.6120 BFGS: 141 15:44:47 -316.287838 0.6053 BFGS: 142 15:44:47 -316.352359 0.5987 BFGS: 143 15:44:48 -316.415854 0.5920 BFGS: 144 15:44:48 -316.478310 0.5853 BFGS: 145 15:44:48 -316.539707 0.5785 BFGS: 146 15:44:48 -316.600024 0.5717 BFGS: 147 15:44:49 -316.659235 0.5648 BFGS: 148 15:44:49 -316.717312 0.5579 BFGS: 149 15:44:49 -316.774259 0.5518 BFGS: 150 15:44:49 -316.830058 0.5457 BFGS: 151 15:44:50 -316.884519 0.5392 BFGS: 152 15:44:50 -316.937527 0.5320 BFGS: 153 15:44:50 -316.988951 0.5243 BFGS: 154 15:44:50 -317.038701 0.5165 BFGS: 155 15:44:50 -317.086750 0.5085 BFGS: 156 15:44:51 -317.133031 0.5003 BFGS: 157 15:44:51 -317.177507 0.4921 BFGS: 158 15:44:51 -317.220131 0.4838 BFGS: 159 15:44:51 -317.260883 0.4757 BFGS: 160 15:44:51 -317.299769 0.4677 BFGS: 161 15:44:52 -317.336787 0.4595 BFGS: 162 15:44:52 -317.371518 0.4515 BFGS: 163 15:44:52 -317.403255 0.4647 BFGS: 164 15:44:52 -317.432301 0.5021 BFGS: 165 15:44:53 -317.459025 0.5381 BFGS: 166 15:44:53 -317.483853 0.5723 BFGS: 167 15:44:54 -317.507258 0.6044 BFGS: 168 15:44:54 -317.529732 0.6344 BFGS: 169 15:44:54 -317.551757 0.6619 BFGS: 170 15:44:54 -317.573774 0.6870 BFGS: 171 15:44:55 -317.596150 0.7094 BFGS: 172 15:44:55 -317.619173 0.7294 BFGS: 173 15:44:55 -317.643040 0.7470 BFGS: 174 15:44:55 -317.667875 0.7623 BFGS: 175 15:44:57 -317.693738 0.7754 BFGS: 176 15:44:57 -317.720643 0.7866 BFGS: 177 15:44:58 -317.748566 0.7960 BFGS: 178 15:44:59 -317.777464 0.8038 BFGS: 179 15:45:00 -317.807276 0.8100 BFGS: 180 15:45:00 -317.837933 0.8148 BFGS: 181 15:45:01 -317.869360 0.8184 BFGS: 182 15:45:01 -317.901481 0.8209 BFGS: 183 15:45:02 -317.934218 0.8223 BFGS: 184 15:45:02 -317.967498 0.8227 BFGS: 185 15:45:03 -318.001246 0.8223 BFGS: 186 15:45:03 -318.035393 0.8211 BFGS: 187 15:45:04 -318.069872 0.8193 BFGS: 188 15:45:04 -318.104621 0.8167 BFGS: 189 15:45:04 -318.139581 0.8136 BFGS: 190 15:45:05 -318.174698 0.8100 BFGS: 191 15:45:05 -318.209921 0.8059 BFGS: 192 15:45:06 -318.245205 0.8014 BFGS: 193 15:45:06 -318.280506 0.7965 BFGS: 194 15:45:07 -318.315788 0.7913 BFGS: 195 15:45:08 -318.351038 0.7855 BFGS: 196 15:45:08 -318.386134 0.7794 BFGS: 197 15:45:09 -318.421013 0.7732 BFGS: 198 15:45:10 -318.455571 0.7670 BFGS: 199 15:45:11 -318.490088 0.7604 BFGS: 200 15:45:11 -318.524571 0.7535 BFGS: 201 15:45:12 -318.558988 0.7464 BFGS: 202 15:45:12 -318.593302 0.7389 BFGS: 203 15:45:13 -318.627481 0.7312 BFGS: 204 15:45:13 -318.661486 0.7234 BFGS: 205 15:45:14 -318.695272 0.7152 BFGS: 206 15:45:14 -318.729114 0.7064 BFGS: 207 15:45:15 -318.762946 0.6971 BFGS: 208 15:45:16 -318.796711 0.6873 BFGS: 209 15:45:17 -318.830350 0.6771 BFGS: 210 15:45:17 -318.863813 0.6666 BFGS: 211 15:45:18 -318.897049 0.6557 BFGS: 212 15:45:19 -318.930015 0.6445 BFGS: 213 15:45:20 -318.962667 0.6329 BFGS: 214 15:45:21 -318.994948 0.6211 BFGS: 215 15:45:21 -319.026984 0.6087 BFGS: 216 15:45:22 -319.058801 0.5957 BFGS: 217 15:45:23 -319.090335 0.5823 BFGS: 218 15:45:24 -319.121530 0.5685 BFGS: 219 15:45:25 -319.152331 0.5542 BFGS: 220 15:45:25 -319.182690 0.5396 BFGS: 221 15:45:26 -319.212563 0.5247 BFGS: 222 15:45:28 -319.241909 0.5094 BFGS: 223 15:45:28 -319.270689 0.4939 BFGS: 224 15:45:28 -319.298774 0.4781 BFGS: 225 15:45:30 -319.326217 0.4617 BFGS: 226 15:45:30 -319.352988 0.4449 BFGS: 227 15:45:31 -319.379042 0.4276 BFGS: 228 15:45:31 -319.404335 0.4099 BFGS: 229 15:45:32 -319.428824 0.3918 BFGS: 230 15:45:33 -319.452470 0.3733 BFGS: 231 15:45:34 -319.475232 0.3670 BFGS: 232 15:45:34 -319.497069 0.3600 BFGS: 233 15:45:35 -319.517943 0.3521 BFGS: 234 15:45:35 -319.537814 0.3432 BFGS: 235 15:45:35 -319.556642 0.3333 BFGS: 236 15:45:36 -319.574385 0.3222 BFGS: 237 15:45:37 -319.591002 0.3099 BFGS: 238 15:45:37 -319.606449 0.2961 BFGS: 239 15:45:37 -319.620681 0.2807 BFGS: 240 15:45:38 -319.633655 0.2634 BFGS: 241 15:45:39 -319.645337 0.2436 BFGS: 242 15:45:39 -319.655667 0.2208 BFGS: 243 15:45:39 -319.664577 0.1940 BFGS: 244 15:45:40 -319.672071 0.1611 BFGS: 245 15:45:41 -319.678181 0.1209 BFGS: 246 15:45:41 -319.683760 0.0830 BFGS: 247 15:45:42 -319.692600 0.0694 BFGS: 248 15:45:42 -319.699746 0.0572 BFGS: 249 15:45:43 -319.704620 0.0475 BFGS: 250 15:45:44 -319.707983 0.0380 BFGS: 251 15:45:44 -319.709739 0.0338 BFGS: 252 15:45:45 -319.710090 0.0412 BFGS: 253 15:45:46 -319.710698 0.0492 BFGS: 254 15:45:47 -319.711520 0.0526 BFGS: 255 15:45:49 -319.712303 0.0459 BFGS: 256 15:45:49 -319.712752 0.0326 BFGS: 257 15:45:50 -319.712953 0.0214 BFGS: 258 15:45:51 -319.713117 0.0123 BFGS: 259 15:45:52 -319.713345 0.0118 BFGS: 260 15:45:54 -319.713509 0.0132 BFGS: 261 15:45:55 -319.713576 0.0146 BFGS: 262 15:45:56 -319.713595 0.0072 BFGS: 263 15:45:56 -319.713601 0.0037 BFGS: 264 15:45:57 -319.713604 0.0006 BFGS: 265 15:45:58 -319.713604 0.0001 BFGS: 266 15:45:58 -319.713604 0.0000 BFGS: 267 15:45:59 -319.713604 0.0000 BFGS: 268 15:45:59 -319.713604 0.0000 BFGS: 269 15:45:59 -319.713604 0.0000 BFGS: 270 15:46:00 -319.713604 0.0000 BFGS: 271 15:46:00 -319.713604 0.0000 BFGS: 272 15:46:01 -319.713604 0.0000 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.