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 15:11:06 -1186.963142 5.379059 BFGS: 1 15:11:06 -1193.383852 1.351411 BFGS: 2 15:11:06 -1194.252609 0.579545 BFGS: 3 15:11:07 -1194.588297 0.416674 BFGS: 4 15:11:07 -1194.756217 0.359041 BFGS: 5 15:11:07 -1194.879761 0.194700 BFGS: 6 15:11:08 -1194.923651 0.157664 BFGS: 7 15:11:08 -1194.975020 0.161588 BFGS: 8 15:11:08 -1195.018248 0.156653 BFGS: 9 15:11:09 -1195.046559 0.143804 BFGS: 10 15:11:10 -1195.056945 0.136127 BFGS: 11 15:11:10 -1195.061844 0.131928 BFGS: 12 15:11:10 -1195.065558 0.129597 BFGS: 13 15:11:11 -1195.069934 0.127922 BFGS: 14 15:11:11 -1195.074065 0.127337 BFGS: 15 15:11:12 -1195.078748 0.127361 BFGS: 16 15:11:12 -1195.084189 0.127578 BFGS: 17 15:11:13 -1195.090449 0.127575 BFGS: 18 15:11:13 -1195.096973 0.126965 BFGS: 19 15:11:14 -1195.103427 0.125586 BFGS: 20 15:11:14 -1195.109652 0.123495 BFGS: 21 15:11:14 -1195.115347 0.120846 BFGS: 22 15:11:15 -1195.120354 0.117764 BFGS: 23 15:11:15 -1195.125968 0.113431 BFGS: 24 15:11:15 -1195.133410 0.107063 BFGS: 25 15:11:16 -1195.141451 0.100165 BFGS: 26 15:11:16 -1195.150008 0.105890 BFGS: 27 15:11:16 -1195.158839 0.108970 BFGS: 28 15:11:17 -1195.167890 0.108848 BFGS: 29 15:11:17 -1195.176608 0.105109 BFGS: 30 15:11:18 -1195.184986 0.099840 BFGS: 31 15:11:18 -1195.192915 0.093670 BFGS: 32 15:11:18 -1195.200380 0.087108 BFGS: 33 15:11:19 -1195.207380 0.080400 BFGS: 34 15:11:19 -1195.213947 0.073820 BFGS: 35 15:11:19 -1195.220132 0.067501 BFGS: 36 15:11:19 -1195.225996 0.061659 BFGS: 37 15:11:20 -1195.231604 0.056382 BFGS: 38 15:11:20 -1195.237022 0.055518 BFGS: 39 15:11:20 -1195.242308 0.056200 BFGS: 40 15:11:20 -1195.247516 0.056563 BFGS: 41 15:11:21 -1195.252687 0.057308 BFGS: 42 15:11:21 -1195.257856 0.061267 BFGS: 43 15:11:22 -1195.263055 0.064832 BFGS: 44 15:11:22 -1195.268285 0.067935 BFGS: 45 15:11:22 -1195.273570 0.070540 BFGS: 46 15:11:23 -1195.278914 0.072619 BFGS: 47 15:11:23 -1195.284316 0.074145 BFGS: 48 15:11:23 -1195.289772 0.075101 BFGS: 49 15:11:23 -1195.295271 0.075463 BFGS: 50 15:11:23 -1195.300800 0.075207 BFGS: 51 15:11:24 -1195.306334 0.074295 BFGS: 52 15:11:24 -1195.311850 0.072693 BFGS: 53 15:11:24 -1195.317315 0.070362 BFGS: 54 15:11:24 -1195.322690 0.067223 BFGS: 55 15:11:25 -1195.327907 0.063205 BFGS: 56 15:11:25 -1195.333347 0.058446 BFGS: 57 15:11:25 -1195.338190 0.051540 BFGS: 58 15:11:25 -1195.342542 0.043103 BFGS: 59 15:11:26 -1195.346320 0.032006 BFGS: 60 15:11:26 -1195.349064 0.018092 BFGS: 61 15:11:26 -1195.349802 0.014221 BFGS: 62 15:11:26 -1195.350774 0.008408 BFGS: 63 15:11:27 -1195.351176 0.005761 BFGS: 64 15:11:27 -1195.351276 0.004150 BFGS: 65 15:11:27 -1195.351298 0.002523 BFGS: 66 15:11:28 -1195.351312 0.001780 BFGS: 67 15:11:28 -1195.351326 0.001316 BFGS: 68 15:11:29 -1195.351331 0.000694 BFGS: 69 15:11:29 -1195.351332 0.000368 BFGS: 70 15:11:30 -1195.351332 0.000149 BFGS: 71 15:11:30 -1195.351332 0.000043 BFGS: 72 15:11:31 -1195.351332 0.000028 BFGS: 73 15:11:32 -1195.351332 0.000014 BFGS: 74 15:11:32 -1195.351332 0.000005 BFGS: 75 15:11:33 -1195.351332 0.000002 BFGS: 76 15:11:33 -1195.351332 0.000001 BFGS: 77 15:11:34 -1195.351332 0.000000 BFGS: 78 15:11:34 -1195.351332 0.000000 BFGS: 79 15:11:34 -1195.351332 0.000000 BFGS: 80 15:11:35 -1195.351332 0.000000 Minimization converged after 80 steps. Maximum force component: 3.9577362489566565e-09 eV/Angstrom Maximum stress component: 8.617059919722617e-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([[9.099288814143618, -4.6610517495777697e-20, 6.465490673556412e-38], [-4.549644407071809, 7.88021526941993, 3.8059836925940106e-38], [1.771733028305838e-36, 5.804586006692184e-38, 26.309914479856477]]) forces = [[ 3.49088638e-10 -2.01546419e-10 -3.06780289e-09] [-7.01973566e-26 4.03092838e-10 -3.06780289e-09] [-3.49088638e-10 -2.01546419e-10 -3.06780289e-09] [-3.49088638e-10 2.01546419e-10 3.06780289e-09] [ 3.49088638e-10 2.01546419e-10 3.06780289e-09] [ 9.95987445e-26 -4.03092838e-10 3.06780289e-09] [ 3.49088638e-10 -2.01546419e-10 -3.06780289e-09] [-4.78999562e-26 4.03092838e-10 -3.06780289e-09] [-3.49088638e-10 -2.01546419e-10 -3.06780289e-09] [-3.49088638e-10 2.01546419e-10 3.06780289e-09] [ 3.49088638e-10 2.01546419e-10 3.06780289e-09] [ 4.07959688e-26 -4.03092838e-10 3.06780289e-09] [ 3.49088638e-10 -2.01546419e-10 -3.06780289e-09] [-4.07959688e-26 4.03092838e-10 -3.06780289e-09] [-3.49088638e-10 -2.01546419e-10 -3.06780289e-09] [-3.49088638e-10 2.01546419e-10 3.06780289e-09] [ 3.49088638e-10 2.01546419e-10 3.06780289e-09] [-1.09028195e-26 -4.03092838e-10 3.06780289e-09] [-9.38870111e-10 5.42056912e-10 -2.55137282e-09] [-3.17216117e-26 -1.08411382e-09 -2.55137282e-09] [ 9.38870111e-10 5.42056912e-10 -2.55137282e-09] [ 9.38870111e-10 -5.42056912e-10 2.55137282e-09] [-9.38870111e-10 -5.42056912e-10 2.55137282e-09] [ 2.52724740e-25 1.08411382e-09 2.55137282e-09] [-9.38870111e-10 5.42056912e-10 -2.55137282e-09] [-3.56122316e-25 -1.08411382e-09 -2.55137282e-09] [ 9.38870111e-10 5.42056912e-10 -2.55137282e-09] [ 9.38870111e-10 -5.42056912e-10 2.55137282e-09] [-9.38870111e-10 -5.42056912e-10 2.55137282e-09] [ 3.17216117e-26 1.08411382e-09 2.55137282e-09] [-9.38870111e-10 5.42056912e-10 -2.55137282e-09] [-4.59295866e-26 -1.08411382e-09 -2.55137282e-09] [ 9.38870111e-10 5.42056912e-10 -2.55137282e-09] [ 9.38870111e-10 -5.42056912e-10 2.55137282e-09] [-9.38870111e-10 -5.42056912e-10 2.55137282e-09] [ 1.49327163e-25 1.08411382e-09 2.55137282e-09] [-1.42289014e-09 6.57043698e-10 2.12905942e-09] [ 1.42428535e-10 -1.56078085e-09 2.12905942e-09] [ 1.28046160e-09 9.03737156e-10 2.12905942e-09] [ 1.28046160e-09 -9.03737156e-10 -2.12905942e-09] [-1.42289014e-09 -6.57043698e-10 -2.12905942e-09] [ 1.42428535e-10 1.56078085e-09 -2.12905942e-09] [-1.42289014e-09 6.57043698e-10 2.12905942e-09] [ 1.42428535e-10 -1.56078085e-09 2.12905942e-09] [ 1.28046160e-09 9.03737156e-10 2.12905942e-09] [ 1.28046160e-09 -9.03737156e-10 -2.12905942e-09] [-1.42289014e-09 -6.57043698e-10 -2.12905942e-09] [ 1.42428535e-10 1.56078085e-09 -2.12905942e-09] [-1.42289014e-09 6.57043698e-10 2.12905942e-09] [ 1.42428535e-10 -1.56078085e-09 2.12905942e-09] [ 1.28046160e-09 9.03737156e-10 2.12905942e-09] [ 1.28046160e-09 -9.03737156e-10 -2.12905942e-09] [-1.42289014e-09 -6.57043698e-10 -2.12905942e-09] [ 1.42428535e-10 1.56078085e-09 -2.12905942e-09] [ 1.42289014e-09 -6.57043698e-10 -2.12905942e-09] [-1.42428535e-10 1.56078085e-09 -2.12905942e-09] [-1.28046160e-09 -9.03737156e-10 -2.12905942e-09] [-1.28046160e-09 9.03737156e-10 2.12905942e-09] [ 1.42289014e-09 6.57043698e-10 2.12905942e-09] [-1.42428535e-10 -1.56078085e-09 2.12905942e-09] [ 1.42289014e-09 -6.57043698e-10 -2.12905942e-09] [-1.42428535e-10 1.56078085e-09 -2.12905942e-09] [-1.28046160e-09 -9.03737156e-10 -2.12905942e-09] [-1.28046160e-09 9.03737156e-10 2.12905942e-09] [ 1.42289014e-09 6.57043698e-10 2.12905942e-09] [-1.42428535e-10 -1.56078085e-09 2.12905942e-09] [ 1.42289014e-09 -6.57043698e-10 -2.12905942e-09] [-1.42428535e-10 1.56078085e-09 -2.12905942e-09] [-1.28046160e-09 -9.03737156e-10 -2.12905942e-09] [-1.28046160e-09 9.03737156e-10 2.12905942e-09] [ 1.42289014e-09 6.57043698e-10 2.12905942e-09] [-1.42428535e-10 -1.56078085e-09 2.12905942e-09] [ 2.16214875e-11 2.29283968e-10 -2.04366360e-09] [-2.09376484e-10 -9.59172263e-11 -2.04366360e-09] [ 1.87754997e-10 -1.33366741e-10 -2.04366360e-09] [ 1.87754997e-10 1.33366741e-10 2.04366360e-09] [ 2.16214875e-11 -2.29283968e-10 2.04366360e-09] [-2.09376484e-10 9.59172263e-11 2.04366360e-09] [ 2.16214875e-11 2.29283968e-10 -2.04366360e-09] [-2.09376484e-10 -9.59172263e-11 -2.04366360e-09] [ 1.87754997e-10 -1.33366741e-10 -2.04366360e-09] [ 1.87754997e-10 1.33366741e-10 2.04366360e-09] [ 2.16214875e-11 -2.29283968e-10 2.04366360e-09] [-2.09376484e-10 9.59172263e-11 2.04366360e-09] [ 2.16214875e-11 2.29283968e-10 -2.04366360e-09] [-2.09376484e-10 -9.59172263e-11 -2.04366360e-09] [ 1.87754997e-10 -1.33366741e-10 -2.04366360e-09] [ 1.87754997e-10 1.33366741e-10 2.04366360e-09] [ 2.16214875e-11 -2.29283968e-10 2.04366360e-09] [-2.09376484e-10 9.59172263e-11 2.04366360e-09] [-2.16214875e-11 -2.29283968e-10 2.04366360e-09] [ 2.09376484e-10 9.59172263e-11 2.04366360e-09] [-1.87754997e-10 1.33366741e-10 2.04366360e-09] [-1.87754997e-10 -1.33366741e-10 -2.04366360e-09] [-2.16214875e-11 2.29283968e-10 -2.04366360e-09] [ 2.09376484e-10 -9.59172263e-11 -2.04366360e-09] [-2.16214875e-11 -2.29283968e-10 2.04366360e-09] [ 2.09376484e-10 9.59172263e-11 2.04366360e-09] [-1.87754997e-10 1.33366741e-10 2.04366360e-09] [-1.87754997e-10 -1.33366741e-10 -2.04366360e-09] [-2.16214875e-11 2.29283968e-10 -2.04366360e-09] [ 2.09376484e-10 -9.59172263e-11 -2.04366360e-09] [-2.16214875e-11 -2.29283968e-10 2.04366360e-09] [ 2.09376484e-10 9.59172263e-11 2.04366360e-09] [-1.87754997e-10 1.33366741e-10 2.04366360e-09] [-1.87754997e-10 -1.33366741e-10 -2.04366360e-09] [-2.16214875e-11 2.29283968e-10 -2.04366360e-09] [ 2.09376484e-10 -9.59172263e-11 -2.04366360e-09] [-2.80908387e-09 1.14285579e-10 8.14654472e-10] [ 1.30556772e-09 -2.48988078e-09 8.14654472e-10] [ 1.50351615e-09 2.37559520e-09 8.14654472e-10] [ 1.50351615e-09 -2.37559520e-09 -8.14654472e-10] [-2.80908387e-09 -1.14285579e-10 -8.14654472e-10] [ 1.30556772e-09 2.48988078e-09 -8.14654472e-10] [-2.80908387e-09 1.14285579e-10 8.14654472e-10] [ 1.30556772e-09 -2.48988078e-09 8.14654472e-10] [ 1.50351615e-09 2.37559520e-09 8.14654472e-10] [ 1.50351615e-09 -2.37559520e-09 -8.14654472e-10] [-2.80908387e-09 -1.14285579e-10 -8.14654472e-10] [ 1.30556772e-09 2.48988078e-09 -8.14654472e-10] [-2.80908387e-09 1.14285579e-10 8.14654472e-10] [ 1.30556772e-09 -2.48988078e-09 8.14654472e-10] [ 1.50351615e-09 2.37559520e-09 8.14654472e-10] [ 1.50351615e-09 -2.37559520e-09 -8.14654472e-10] [-2.80908387e-09 -1.14285579e-10 -8.14654472e-10] [ 1.30556772e-09 2.48988078e-09 -8.14654472e-10] [ 2.80908387e-09 -1.14285579e-10 -8.14654472e-10] [-1.30556772e-09 2.48988078e-09 -8.14654472e-10] [-1.50351615e-09 -2.37559520e-09 -8.14654472e-10] [-1.50351615e-09 2.37559520e-09 8.14654472e-10] [ 2.80908387e-09 1.14285579e-10 8.14654472e-10] [-1.30556772e-09 -2.48988078e-09 8.14654472e-10] [ 2.80908387e-09 -1.14285579e-10 -8.14654472e-10] [-1.30556772e-09 2.48988078e-09 -8.14654472e-10] [-1.50351615e-09 -2.37559520e-09 -8.14654472e-10] [-1.50351615e-09 2.37559520e-09 8.14654472e-10] [ 2.80908387e-09 1.14285579e-10 8.14654472e-10] [-1.30556772e-09 -2.48988078e-09 8.14654472e-10] [ 2.80908387e-09 -1.14285579e-10 -8.14654472e-10] [-1.30556772e-09 2.48988078e-09 -8.14654472e-10] [-1.50351615e-09 -2.37559520e-09 -8.14654472e-10] [-1.50351615e-09 2.37559520e-09 8.14654472e-10] [ 2.80908387e-09 1.14285579e-10 8.14654472e-10] [-1.30556772e-09 -2.48988078e-09 8.14654472e-10] [ 3.95773625e-09 2.97849422e-10 1.15018839e-09] [-2.23681329e-09 3.27857542e-09 1.15018839e-09] [-1.72092296e-09 -3.57642484e-09 1.15018839e-09] [-1.72092296e-09 3.57642484e-09 -1.15018839e-09] [ 3.95773625e-09 -2.97849422e-10 -1.15018839e-09] [-2.23681329e-09 -3.27857542e-09 -1.15018839e-09] [ 3.95773625e-09 2.97849422e-10 1.15018839e-09] [-2.23681329e-09 3.27857542e-09 1.15018839e-09] [-1.72092296e-09 -3.57642484e-09 1.15018839e-09] [-1.72092296e-09 3.57642484e-09 -1.15018839e-09] [ 3.95773625e-09 -2.97849422e-10 -1.15018839e-09] [-2.23681329e-09 -3.27857542e-09 -1.15018839e-09] [ 3.95773625e-09 2.97849422e-10 1.15018839e-09] [-2.23681329e-09 3.27857542e-09 1.15018839e-09] [-1.72092296e-09 -3.57642484e-09 1.15018839e-09] [-1.72092296e-09 3.57642484e-09 -1.15018839e-09] [ 3.95773625e-09 -2.97849422e-10 -1.15018839e-09] [-2.23681329e-09 -3.27857542e-09 -1.15018839e-09] [-3.95773625e-09 -2.97849422e-10 -1.15018839e-09] [ 2.23681329e-09 -3.27857542e-09 -1.15018839e-09] [ 1.72092296e-09 3.57642484e-09 -1.15018839e-09] [ 1.72092296e-09 -3.57642484e-09 1.15018839e-09] [-3.95773625e-09 2.97849422e-10 1.15018839e-09] [ 2.23681329e-09 3.27857542e-09 1.15018839e-09] [-3.95773625e-09 -2.97849422e-10 -1.15018839e-09] [ 2.23681329e-09 -3.27857542e-09 -1.15018839e-09] [ 1.72092296e-09 3.57642484e-09 -1.15018839e-09] [ 1.72092296e-09 -3.57642484e-09 1.15018839e-09] [-3.95773625e-09 2.97849422e-10 1.15018839e-09] [ 2.23681329e-09 3.27857542e-09 1.15018839e-09] [-3.95773625e-09 -2.97849422e-10 -1.15018839e-09] [ 2.23681329e-09 -3.27857542e-09 -1.15018839e-09] [ 1.72092296e-09 3.57642484e-09 -1.15018839e-09] [ 1.72092296e-09 -3.57642484e-09 1.15018839e-09] [-3.95773625e-09 2.97849422e-10 1.15018839e-09] [ 2.23681329e-09 3.27857542e-09 1.15018839e-09]] stress = [ 8.61705992e-11 8.61705992e-11 -5.68078302e-12 9.41695877e-47 2.69071416e-47 2.45984015e-26] energy per atom = -6.640840733989094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0