element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:03:36 -1186.963142 5.3791 BFGS: 1 16:03:36 -1193.383852 1.3514 BFGS: 2 16:03:37 -1194.252609 0.5795 BFGS: 3 16:03:37 -1194.588297 0.4167 BFGS: 4 16:03:37 -1194.756217 0.3590 BFGS: 5 16:03:37 -1194.879761 0.1947 BFGS: 6 16:03:37 -1194.923651 0.1577 BFGS: 7 16:03:37 -1194.975020 0.1616 BFGS: 8 16:03:38 -1195.018248 0.1567 BFGS: 9 16:03:38 -1195.046559 0.1438 BFGS: 10 16:03:39 -1195.056945 0.1361 BFGS: 11 16:03:40 -1195.061844 0.1319 BFGS: 12 16:03:40 -1195.065558 0.1296 BFGS: 13 16:03:41 -1195.069934 0.1279 BFGS: 14 16:03:41 -1195.074065 0.1273 BFGS: 15 16:03:41 -1195.078748 0.1274 BFGS: 16 16:03:41 -1195.084189 0.1276 BFGS: 17 16:03:42 -1195.090449 0.1276 BFGS: 18 16:03:42 -1195.096973 0.1270 BFGS: 19 16:03:43 -1195.103427 0.1256 BFGS: 20 16:03:43 -1195.109652 0.1235 BFGS: 21 16:03:44 -1195.115347 0.1208 BFGS: 22 16:03:45 -1195.120354 0.1178 BFGS: 23 16:03:46 -1195.125968 0.1134 BFGS: 24 16:03:46 -1195.133410 0.1071 BFGS: 25 16:03:47 -1195.141451 0.1002 BFGS: 26 16:03:48 -1195.150008 0.1059 BFGS: 27 16:03:48 -1195.158839 0.1090 BFGS: 28 16:03:48 -1195.167890 0.1088 BFGS: 29 16:03:48 -1195.176608 0.1051 BFGS: 30 16:03:49 -1195.184986 0.0998 BFGS: 31 16:03:50 -1195.192915 0.0937 BFGS: 32 16:03:51 -1195.200380 0.0871 BFGS: 33 16:03:51 -1195.207380 0.0804 BFGS: 34 16:03:52 -1195.213947 0.0738 BFGS: 35 16:03:53 -1195.220132 0.0675 BFGS: 36 16:03:54 -1195.225996 0.0617 BFGS: 37 16:03:55 -1195.231604 0.0564 BFGS: 38 16:03:56 -1195.237022 0.0555 BFGS: 39 16:03:56 -1195.242308 0.0562 BFGS: 40 16:03:58 -1195.247516 0.0566 BFGS: 41 16:03:58 -1195.252687 0.0573 BFGS: 42 16:03:59 -1195.257856 0.0613 BFGS: 43 16:04:00 -1195.263055 0.0648 BFGS: 44 16:04:01 -1195.268285 0.0679 BFGS: 45 16:04:02 -1195.273570 0.0705 BFGS: 46 16:04:03 -1195.278914 0.0726 BFGS: 47 16:04:04 -1195.284316 0.0741 BFGS: 48 16:04:04 -1195.289772 0.0751 BFGS: 49 16:04:04 -1195.295271 0.0755 BFGS: 50 16:04:05 -1195.300800 0.0752 BFGS: 51 16:04:06 -1195.306334 0.0743 BFGS: 52 16:04:07 -1195.311850 0.0727 BFGS: 53 16:04:08 -1195.317315 0.0704 BFGS: 54 16:04:08 -1195.322690 0.0672 BFGS: 55 16:04:09 -1195.327907 0.0632 BFGS: 56 16:04:10 -1195.333347 0.0584 BFGS: 57 16:04:11 -1195.338190 0.0515 BFGS: 58 16:04:12 -1195.342542 0.0431 BFGS: 59 16:04:12 -1195.346320 0.0320 BFGS: 60 16:04:13 -1195.349064 0.0181 BFGS: 61 16:04:15 -1195.349802 0.0142 BFGS: 62 16:04:17 -1195.350774 0.0084 BFGS: 63 16:04:18 -1195.351176 0.0058 BFGS: 64 16:04:19 -1195.351276 0.0042 BFGS: 65 16:04:21 -1195.351298 0.0025 BFGS: 66 16:04:23 -1195.351312 0.0018 BFGS: 67 16:04:24 -1195.351326 0.0013 BFGS: 68 16:04:25 -1195.351331 0.0007 BFGS: 69 16:04:26 -1195.351332 0.0004 BFGS: 70 16:04:26 -1195.351332 0.0001 BFGS: 71 16:04:27 -1195.351332 0.0000 BFGS: 72 16:04:29 -1195.351332 0.0000 BFGS: 73 16:04:30 -1195.351332 0.0000 BFGS: 74 16:04:31 -1195.351332 0.0000 BFGS: 75 16:04:32 -1195.351332 0.0000 BFGS: 76 16:04:34 -1195.351332 0.0000 BFGS: 77 16:04:35 -1195.351332 0.0000 BFGS: 78 16:04:35 -1195.351332 0.0000 BFGS: 79 16:04:36 -1195.351332 0.0000 BFGS: 80 16:04:38 -1195.351332 0.0000 Minimization converged after 80 steps. Maximum force component: 3.957911630893654e-09 eV/Angstrom Maximum stress component: 8.615817629188586e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.10373205 0.89626795 0.1441191 ] [0.10373205 0.2074641 0.1441191 ] [0.7925359 0.89626795 0.1441191 ] [0.89626795 0.10373205 0.8558809 ] [0.2074641 0.10373205 0.8558809 ] [0.89626795 0.7925359 0.8558809 ] [0.77039872 0.22960128 0.47745244] [0.77039872 0.54079743 0.47745244] [0.45920257 0.22960128 0.47745244] [0.56293462 0.43706538 0.18921423] [0.87413076 0.43706538 0.18921423] [0.56293462 0.12586924 0.18921423] [0.43706538 0.56293462 0.81078577] [0.43706538 0.87413076 0.81078577] [0.12586924 0.56293462 0.81078577] [0.22960128 0.77039872 0.52254756] [0.54079743 0.77039872 0.52254756] [0.22960128 0.45920257 0.52254756] [0.14085773 0.85914227 0.09548395] [0.14085773 0.28171545 0.09548395] [0.71828455 0.85914227 0.09548395] [0.85914227 0.14085773 0.90451605] [0.28171545 0.14085773 0.90451605] [0.85914227 0.71828455 0.90451605] [0.80752439 0.19247561 0.42881729] [0.80752439 0.61504879 0.42881729] [0.38495121 0.19247561 0.42881729] [0.52580894 0.47419106 0.23784938] [0.94838212 0.47419106 0.23784938] [0.52580894 0.05161788 0.23784938] [0.47419106 0.52580894 0.76215062] [0.47419106 0.94838212 0.76215062] [0.05161788 0.52580894 0.76215062] [0.19247561 0.80752439 0.57118271] [0.61504879 0.80752439 0.57118271] [0.19247561 0.38495121 0.57118271] [0.68962304 0.1189788 0.15678603] [0.8810212 0.57064424 0.15678603] [0.42935576 0.31037696 0.15678603] [0.1189788 0.68962304 0.84321397] [0.57064424 0.8810212 0.84321397] [0.31037696 0.42935576 0.84321397] [0.35628971 0.45231213 0.49011936] [0.54768787 0.90397758 0.49011936] [0.09602242 0.64371029 0.49011936] [0.78564546 0.02295637 0.1765473 ] [0.23731091 0.21435454 0.1765473 ] [0.97704363 0.76268909 0.1765473 ] [0.02295637 0.78564546 0.8234527 ] [0.21435454 0.23731091 0.8234527 ] [0.76268909 0.97704363 0.8234527 ] [0.45231213 0.35628971 0.50988064] [0.90397758 0.54768787 0.50988064] [0.64371029 0.09602242 0.50988064] [0.31037696 0.8810212 0.84321397] [0.1189788 0.42935576 0.84321397] [0.57064424 0.68962304 0.84321397] [0.8810212 0.31037696 0.15678603] [0.42935576 0.1189788 0.15678603] [0.68962304 0.57064424 0.15678603] [0.97704363 0.21435454 0.1765473 ] [0.78564546 0.76268909 0.1765473 ] [0.23731091 0.02295637 0.1765473 ] [0.54768787 0.64371029 0.49011936] [0.09602242 0.45231213 0.49011936] [0.35628971 0.90397758 0.49011936] [0.64371029 0.54768787 0.50988064] [0.45231213 0.09602242 0.50988064] [0.90397758 0.35628971 0.50988064] [0.21435454 0.97704363 0.8234527 ] [0.76268909 0.78564546 0.8234527 ] [0.02295637 0.23731091 0.8234527 ] [0.60908257 0.06019898 0.10728874] [0.93980102 0.54888359 0.10728874] [0.45111641 0.39091743 0.10728874] [0.06019898 0.60908257 0.89271126] [0.54888359 0.93980102 0.89271126] [0.39091743 0.45111641 0.89271126] [0.27574924 0.39353231 0.44062207] [0.60646769 0.88221693 0.44062207] [0.11778307 0.72425076 0.44062207] [0.72686564 0.94241591 0.2260446 ] [0.21555026 0.27313436 0.2260446 ] [0.05758409 0.78444974 0.2260446 ] [0.94241591 0.72686564 0.7739554 ] [0.27313436 0.21555026 0.7739554 ] [0.78444974 0.05758409 0.7739554 ] [0.39353231 0.27574924 0.55937793] [0.88221693 0.60646769 0.55937793] [0.72425076 0.11778307 0.55937793] [0.39091743 0.93980102 0.89271126] [0.06019898 0.45111641 0.89271126] [0.54888359 0.60908257 0.89271126] [0.93980102 0.39091743 0.10728874] [0.45111641 0.06019898 0.10728874] [0.60908257 0.54888359 0.10728874] [0.05758409 0.27313436 0.2260446 ] [0.72686564 0.78444974 0.2260446 ] [0.21555026 0.94241591 0.2260446 ] [0.60646769 0.72425076 0.44062207] [0.11778307 0.39353231 0.44062207] [0.27574924 0.88221693 0.44062207] [0.72425076 0.60646769 0.55937793] [0.39353231 0.11778307 0.55937793] [0.88221693 0.27574924 0.55937793] [0.27313436 0.05758409 0.7739554 ] [0.78444974 0.72686564 0.7739554 ] [0.94241591 0.21555026 0.7739554 ] [0.62931876 0.68531706 0.07654103] [0.31468294 0.9440017 0.07654103] [0.0559983 0.37068124 0.07654103] [0.68531706 0.62931876 0.92345897] [0.9440017 0.31468294 0.92345897] [0.37068124 0.0559983 0.92345897] [0.29598542 0.01865039 0.40987437] [0.98134961 0.27733503 0.40987437] [0.72266497 0.70401458 0.40987437] [0.35198372 0.96265209 0.2567923 ] [0.61066837 0.64801628 0.2567923 ] [0.03734791 0.38933163 0.2567923 ] [0.96265209 0.35198372 0.7432077 ] [0.64801628 0.61066837 0.7432077 ] [0.38933163 0.03734791 0.7432077 ] [0.01865039 0.29598542 0.59012563] [0.27733503 0.98134961 0.59012563] [0.70401458 0.72266497 0.59012563] [0.37068124 0.31468294 0.92345897] [0.68531706 0.0559983 0.92345897] [0.9440017 0.62931876 0.92345897] [0.31468294 0.37068124 0.07654103] [0.0559983 0.68531706 0.07654103] [0.62931876 0.9440017 0.07654103] [0.03734791 0.64801628 0.2567923 ] [0.35198372 0.38933163 0.2567923 ] [0.61066837 0.96265209 0.2567923 ] [0.98134961 0.70401458 0.40987437] [0.72266497 0.01865039 0.40987437] [0.29598542 0.27733503 0.40987437] [0.70401458 0.98134961 0.59012563] [0.01865039 0.72266497 0.59012563] [0.27733503 0.29598542 0.59012563] [0.64801628 0.03734791 0.7432077 ] [0.38933163 0.35198372 0.7432077 ] [0.96265209 0.61066837 0.7432077 ] [0.49126665 0.82574438 0.04410506] [0.17425562 0.66552227 0.04410506] [0.33447773 0.50873335 0.04410506] [0.82574438 0.49126665 0.95589494] [0.66552227 0.17425562 0.95589494] [0.50873335 0.33447773 0.95589494] [0.15793331 0.15907771 0.37743839] [0.84092229 0.9988556 0.37743839] [0.0011444 0.84206669 0.37743839] [0.49241104 0.82459998 0.28922827] [0.33218893 0.50758896 0.28922827] [0.17540002 0.66781107 0.28922827] [0.82459998 0.49241104 0.71077173] [0.50758896 0.33218893 0.71077173] [0.66781107 0.17540002 0.71077173] [0.15907771 0.15793331 0.62256161] [0.9988556 0.84092229 0.62256161] [0.84206669 0.0011444 0.62256161] [0.50873335 0.17425562 0.95589494] [0.82574438 0.33447773 0.95589494] [0.66552227 0.49126665 0.95589494] [0.17425562 0.50873335 0.04410506] [0.33447773 0.82574438 0.04410506] [0.49126665 0.66552227 0.04410506] [0.17540002 0.50758896 0.28922827] [0.49241104 0.66781107 0.28922827] [0.33218893 0.82459998 0.28922827] [0.84092229 0.84206669 0.37743839] [0.0011444 0.15907771 0.37743839] [0.15793331 0.9988556 0.37743839] [0.84206669 0.84092229 0.62256161] [0.15907771 0.0011444 0.62256161] [0.9988556 0.15793331 0.62256161] [0.50758896 0.17540002 0.71077173] [0.66781107 0.49241104 0.71077173] [0.82459998 0.33218893 0.71077173]] cellpar = Cell([[9.099288814143632, -6.3892898206579704e-18, -3.1884192845631635e-40], [-4.549644407071816, 7.8802152694199625, 5.488285245151683e-39], [-1.3639541780884442e-38, 4.3628180634280805e-39, 26.309914479857206]]) forces = [[ 3.48986887e-10 -2.01487673e-10 -3.06784080e-09] [ 5.02341760e-26 4.02975347e-10 -3.06784080e-09] [-3.48986887e-10 -2.01487673e-10 -3.06784080e-09] [-3.48986887e-10 2.01487673e-10 3.06784080e-09] [ 3.48986887e-10 2.01487673e-10 3.06784080e-09] [ 1.46461225e-27 -4.02975347e-10 3.06784080e-09] [ 3.48986887e-10 -2.01487673e-10 -3.06784080e-09] [ 2.43847819e-26 4.02975347e-10 -3.06784080e-09] [-3.48986887e-10 -2.01487673e-10 -3.06784080e-09] [-3.48986887e-10 2.01487673e-10 3.06784080e-09] [ 3.48986887e-10 2.01487673e-10 3.06784080e-09] [-5.37861698e-26 -4.02975347e-10 3.06784080e-09] [ 3.48986887e-10 -2.01487673e-10 -3.06784080e-09] [ 8.31875576e-26 4.02975347e-10 -3.06784080e-09] [-3.48986887e-10 -2.01487673e-10 -3.06784080e-09] [-3.48986887e-10 2.01487673e-10 3.06784080e-09] [ 3.48986887e-10 2.01487673e-10 3.06784080e-09] [-5.37861698e-26 -4.02975347e-10 3.06784080e-09] [-9.38772546e-10 5.42000582e-10 -2.55130917e-09] [ 1.02847848e-25 -1.08400116e-09 -2.55130917e-09] [ 9.38772546e-10 5.42000582e-10 -2.55130917e-09] [ 9.38772546e-10 -5.42000582e-10 2.55130917e-09] [-9.38772546e-10 -5.42000582e-10 2.55130917e-09] [ 1.32363255e-25 1.08400116e-09 2.55130917e-09] [-9.38772546e-10 5.42000582e-10 -2.55130917e-09] [-2.49968807e-25 -1.08400116e-09 -2.55130917e-09] [ 9.38772546e-10 5.42000582e-10 -2.55130917e-09] [ 9.38772546e-10 -5.42000582e-10 2.55130917e-09] [-9.38772546e-10 -5.42000582e-10 2.55130917e-09] [ 1.47577039e-26 1.08400116e-09 2.55130917e-09] [-9.38772546e-10 5.42000582e-10 -2.55130917e-09] [-1.47577039e-26 -1.08400116e-09 -2.55130917e-09] [ 9.38772546e-10 5.42000582e-10 -2.55130917e-09] [ 9.38772546e-10 -5.42000582e-10 2.55130917e-09] [-9.38772546e-10 -5.42000582e-10 2.55130917e-09] [ 1.47577039e-26 1.08400116e-09 2.55130917e-09] [-1.42405479e-09 6.55617766e-10 2.12884389e-09] [ 1.44245752e-10 -1.56107650e-09 2.12884389e-09] [ 1.27980903e-09 9.05458738e-10 2.12884389e-09] [ 1.27980903e-09 -9.05458738e-10 -2.12884389e-09] [-1.42405479e-09 -6.55617766e-10 -2.12884389e-09] [ 1.44245752e-10 1.56107650e-09 -2.12884389e-09] [-1.42405479e-09 6.55617766e-10 2.12884389e-09] [ 1.44245752e-10 -1.56107650e-09 2.12884389e-09] [ 1.27980903e-09 9.05458738e-10 2.12884389e-09] [ 1.27980903e-09 -9.05458738e-10 -2.12884389e-09] [-1.42405479e-09 -6.55617766e-10 -2.12884389e-09] [ 1.44245752e-10 1.56107650e-09 -2.12884389e-09] [-1.42405479e-09 6.55617766e-10 2.12884389e-09] [ 1.44245752e-10 -1.56107650e-09 2.12884389e-09] [ 1.27980903e-09 9.05458738e-10 2.12884389e-09] [ 1.27980903e-09 -9.05458738e-10 -2.12884389e-09] [-1.42405479e-09 -6.55617766e-10 -2.12884389e-09] [ 1.44245752e-10 1.56107650e-09 -2.12884389e-09] [ 1.42405479e-09 -6.55617766e-10 -2.12884389e-09] [-1.44245752e-10 1.56107650e-09 -2.12884389e-09] [-1.27980903e-09 -9.05458738e-10 -2.12884389e-09] [-1.27980903e-09 9.05458738e-10 2.12884389e-09] [ 1.42405479e-09 6.55617766e-10 2.12884389e-09] [-1.44245752e-10 -1.56107650e-09 2.12884389e-09] [ 1.42405479e-09 -6.55617766e-10 -2.12884389e-09] [-1.44245752e-10 1.56107650e-09 -2.12884389e-09] [-1.27980903e-09 -9.05458738e-10 -2.12884389e-09] [-1.27980903e-09 9.05458738e-10 2.12884389e-09] [ 1.42405479e-09 6.55617766e-10 2.12884389e-09] [-1.44245752e-10 -1.56107650e-09 2.12884389e-09] [ 1.42405479e-09 -6.55617766e-10 -2.12884389e-09] [-1.44245752e-10 1.56107650e-09 -2.12884389e-09] [-1.27980903e-09 -9.05458738e-10 -2.12884389e-09] [-1.27980903e-09 9.05458738e-10 2.12884389e-09] [ 1.42405479e-09 6.55617766e-10 2.12884389e-09] [-1.44245752e-10 -1.56107650e-09 2.12884389e-09] [ 2.16587631e-11 2.29310664e-10 -2.04361931e-09] [-2.09418242e-10 -9.58982928e-11 -2.04361931e-09] [ 1.87759479e-10 -1.33412371e-10 -2.04361931e-09] [ 1.87759479e-10 1.33412371e-10 2.04361931e-09] [ 2.16587631e-11 -2.29310664e-10 2.04361931e-09] [-2.09418242e-10 9.58982928e-11 2.04361931e-09] [ 2.16587631e-11 2.29310664e-10 -2.04361931e-09] [-2.09418242e-10 -9.58982928e-11 -2.04361931e-09] [ 1.87759479e-10 -1.33412371e-10 -2.04361931e-09] [ 1.87759479e-10 1.33412371e-10 2.04361931e-09] [ 2.16587631e-11 -2.29310664e-10 2.04361931e-09] [-2.09418242e-10 9.58982928e-11 2.04361931e-09] [ 2.16587631e-11 2.29310664e-10 -2.04361931e-09] [-2.09418242e-10 -9.58982928e-11 -2.04361931e-09] [ 1.87759479e-10 -1.33412371e-10 -2.04361931e-09] [ 1.87759479e-10 1.33412371e-10 2.04361931e-09] [ 2.16587631e-11 -2.29310664e-10 2.04361931e-09] [-2.09418242e-10 9.58982928e-11 2.04361931e-09] [-2.16587631e-11 -2.29310664e-10 2.04361931e-09] [ 2.09418242e-10 9.58982928e-11 2.04361931e-09] [-1.87759479e-10 1.33412371e-10 2.04361931e-09] [-1.87759479e-10 -1.33412371e-10 -2.04361931e-09] [-2.16587631e-11 2.29310664e-10 -2.04361931e-09] [ 2.09418242e-10 -9.58982928e-11 -2.04361931e-09] [-2.16587631e-11 -2.29310664e-10 2.04361931e-09] [ 2.09418242e-10 9.58982928e-11 2.04361931e-09] [-1.87759479e-10 1.33412371e-10 2.04361931e-09] [-1.87759479e-10 -1.33412371e-10 -2.04361931e-09] [-2.16587631e-11 2.29310664e-10 -2.04361931e-09] [ 2.09418242e-10 -9.58982928e-11 -2.04361931e-09] [-2.16587631e-11 -2.29310664e-10 2.04361931e-09] [ 2.09418242e-10 9.58982928e-11 2.04361931e-09] [-1.87759479e-10 1.33412371e-10 2.04361931e-09] [-1.87759479e-10 -1.33412371e-10 -2.04361931e-09] [-2.16587631e-11 2.29310664e-10 -2.04361931e-09] [ 2.09418242e-10 -9.58982928e-11 -2.04361931e-09] [-2.80922219e-09 1.14292881e-10 8.14519633e-10] [ 1.30563056e-09 -2.49000423e-09 8.14519633e-10] [ 1.50359164e-09 2.37571135e-09 8.14519633e-10] [ 1.50359164e-09 -2.37571135e-09 -8.14519633e-10] [-2.80922219e-09 -1.14292881e-10 -8.14519633e-10] [ 1.30563056e-09 2.49000423e-09 -8.14519633e-10] [-2.80922219e-09 1.14292881e-10 8.14519633e-10] [ 1.30563056e-09 -2.49000423e-09 8.14519633e-10] [ 1.50359164e-09 2.37571135e-09 8.14519633e-10] [ 1.50359164e-09 -2.37571135e-09 -8.14519633e-10] [-2.80922219e-09 -1.14292881e-10 -8.14519633e-10] [ 1.30563056e-09 2.49000423e-09 -8.14519633e-10] [-2.80922219e-09 1.14292881e-10 8.14519633e-10] [ 1.30563056e-09 -2.49000423e-09 8.14519633e-10] [ 1.50359164e-09 2.37571135e-09 8.14519633e-10] [ 1.50359164e-09 -2.37571135e-09 -8.14519633e-10] [-2.80922219e-09 -1.14292881e-10 -8.14519633e-10] [ 1.30563056e-09 2.49000423e-09 -8.14519633e-10] [ 2.80922219e-09 -1.14292881e-10 -8.14519633e-10] [-1.30563056e-09 2.49000423e-09 -8.14519633e-10] [-1.50359164e-09 -2.37571135e-09 -8.14519633e-10] [-1.50359164e-09 2.37571135e-09 8.14519633e-10] [ 2.80922219e-09 1.14292881e-10 8.14519633e-10] [-1.30563056e-09 -2.49000423e-09 8.14519633e-10] [ 2.80922219e-09 -1.14292881e-10 -8.14519633e-10] [-1.30563056e-09 2.49000423e-09 -8.14519633e-10] [-1.50359164e-09 -2.37571135e-09 -8.14519633e-10] [-1.50359164e-09 2.37571135e-09 8.14519633e-10] [ 2.80922219e-09 1.14292881e-10 8.14519633e-10] [-1.30563056e-09 -2.49000423e-09 8.14519633e-10] [ 2.80922219e-09 -1.14292881e-10 -8.14519633e-10] [-1.30563056e-09 2.49000423e-09 -8.14519633e-10] [-1.50359164e-09 -2.37571135e-09 -8.14519633e-10] [-1.50359164e-09 2.37571135e-09 8.14519633e-10] [ 2.80922219e-09 1.14292881e-10 8.14519633e-10] [-1.30563056e-09 -2.49000423e-09 8.14519633e-10] [ 3.95791163e-09 2.97982300e-10 1.15034811e-09] [-2.23701606e-09 3.27866087e-09 1.15034811e-09] [-1.72089557e-09 -3.57664317e-09 1.15034811e-09] [-1.72089557e-09 3.57664317e-09 -1.15034811e-09] [ 3.95791163e-09 -2.97982300e-10 -1.15034811e-09] [-2.23701606e-09 -3.27866087e-09 -1.15034811e-09] [ 3.95791163e-09 2.97982300e-10 1.15034811e-09] [-2.23701606e-09 3.27866087e-09 1.15034811e-09] [-1.72089557e-09 -3.57664317e-09 1.15034811e-09] [-1.72089557e-09 3.57664317e-09 -1.15034811e-09] [ 3.95791163e-09 -2.97982300e-10 -1.15034811e-09] [-2.23701606e-09 -3.27866087e-09 -1.15034811e-09] [ 3.95791163e-09 2.97982300e-10 1.15034811e-09] [-2.23701606e-09 3.27866087e-09 1.15034811e-09] [-1.72089557e-09 -3.57664317e-09 1.15034811e-09] [-1.72089557e-09 3.57664317e-09 -1.15034811e-09] [ 3.95791163e-09 -2.97982300e-10 -1.15034811e-09] [-2.23701606e-09 -3.27866087e-09 -1.15034811e-09] [-3.95791163e-09 -2.97982300e-10 -1.15034811e-09] [ 2.23701606e-09 -3.27866087e-09 -1.15034811e-09] [ 1.72089557e-09 3.57664317e-09 -1.15034811e-09] [ 1.72089557e-09 -3.57664317e-09 1.15034811e-09] [-3.95791163e-09 2.97982300e-10 1.15034811e-09] [ 2.23701606e-09 3.27866087e-09 1.15034811e-09] [-3.95791163e-09 -2.97982300e-10 -1.15034811e-09] [ 2.23701606e-09 -3.27866087e-09 -1.15034811e-09] [ 1.72089557e-09 3.57664317e-09 -1.15034811e-09] [ 1.72089557e-09 -3.57664317e-09 1.15034811e-09] [-3.95791163e-09 2.97982300e-10 1.15034811e-09] [ 2.23701606e-09 3.27866087e-09 1.15034811e-09] [-3.95791163e-09 -2.97982300e-10 -1.15034811e-09] [ 2.23701606e-09 -3.27866087e-09 -1.15034811e-09] [ 1.72089557e-09 3.57664317e-09 -1.15034811e-09] [ 1.72089557e-09 -3.57664317e-09 1.15034811e-09] [-3.95791163e-09 2.97982300e-10 1.15034811e-09] [ 2.23701606e-09 3.27866087e-09 1.15034811e-09]] stress = [ 8.61581763e-11 8.61581763e-11 -5.67562706e-12 -2.77064151e-29 -1.43966756e-28 -1.99295188e-26] energy per atom = -6.640840733989057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0