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: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 ==== 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 09:35:57 -1224.487007 3.454116 BFGS: 1 09:35:57 -1230.389467 1.502925 BFGS: 2 09:35:58 -1231.599920 0.679937 BFGS: 3 09:35:59 -1231.809563 0.566770 BFGS: 4 09:35:59 -1231.955298 0.244948 BFGS: 5 09:36:00 -1232.050595 0.229791 BFGS: 6 09:36:01 -1232.135090 0.251221 BFGS: 7 09:36:03 -1232.167595 0.170385 BFGS: 8 09:36:06 -1232.185802 0.172091 BFGS: 9 09:36:08 -1232.200036 0.163559 BFGS: 10 09:36:11 -1232.214056 0.151490 BFGS: 11 09:36:13 -1232.227140 0.141520 BFGS: 12 09:36:15 -1232.240492 0.136647 BFGS: 13 09:36:17 -1232.250823 0.139152 BFGS: 14 09:36:19 -1232.255776 0.145161 BFGS: 15 09:36:20 -1232.257762 0.148752 BFGS: 16 09:36:21 -1232.259733 0.150480 BFGS: 17 09:36:23 -1232.263946 0.150714 BFGS: 18 09:36:24 -1232.272722 0.146931 BFGS: 19 09:36:25 -1232.281873 0.141278 BFGS: 20 09:36:26 -1232.291780 0.146177 BFGS: 21 09:36:28 -1232.302203 0.152393 BFGS: 22 09:36:29 -1232.312911 0.154934 BFGS: 23 09:36:30 -1232.323731 0.155086 BFGS: 24 09:36:32 -1232.334536 0.153588 BFGS: 25 09:36:33 -1232.345230 0.150884 BFGS: 26 09:36:34 -1232.355740 0.147256 BFGS: 27 09:36:35 -1232.366006 0.142889 BFGS: 28 09:36:37 -1232.375978 0.137909 BFGS: 29 09:36:38 -1232.385614 0.132405 BFGS: 30 09:36:40 -1232.394876 0.126443 BFGS: 31 09:36:41 -1232.403729 0.120071 BFGS: 32 09:36:42 -1232.412142 0.113330 BFGS: 33 09:36:43 -1232.420083 0.106248 BFGS: 34 09:36:44 -1232.427525 0.098851 BFGS: 35 09:36:45 -1232.434440 0.091157 BFGS: 36 09:36:46 -1232.440802 0.083180 BFGS: 37 09:36:47 -1232.446586 0.074930 BFGS: 38 09:36:48 -1232.451766 0.066414 BFGS: 39 09:36:49 -1232.456318 0.057631 BFGS: 40 09:36:50 -1232.460216 0.048577 BFGS: 41 09:36:50 -1232.463434 0.039237 BFGS: 42 09:36:52 -1232.465945 0.029582 BFGS: 43 09:36:54 -1232.467718 0.019554 BFGS: 44 09:36:55 -1232.468712 0.009035 BFGS: 45 09:36:56 -1232.468920 0.004721 BFGS: 46 09:36:57 -1232.468939 0.003774 BFGS: 47 09:36:57 -1232.468983 0.000400 BFGS: 48 09:36:58 -1232.468984 0.000169 BFGS: 49 09:36:58 -1232.468984 0.000109 BFGS: 50 09:36:58 -1232.468984 0.000064 BFGS: 51 09:36:58 -1232.468984 0.000044 BFGS: 52 09:36:59 -1232.468984 0.000035 BFGS: 53 09:36:59 -1232.468984 0.000025 BFGS: 54 09:37:00 -1232.468984 0.000014 BFGS: 55 09:37:00 -1232.468984 0.000009 BFGS: 56 09:37:02 -1232.468984 0.000003 BFGS: 57 09:37:03 -1232.468984 0.000001 BFGS: 58 09:37:04 -1232.468984 0.000000 BFGS: 59 09:37:05 -1232.468984 0.000000 BFGS: 60 09:37:06 -1232.468984 0.000000 BFGS: 61 09:37:07 -1232.468984 0.000000 Minimization converged after 61 steps. Maximum force component: 3.8661881737442915e-09 eV/Angstrom Maximum stress component: 1.6311630919386995e-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 = [[0.10562387 0.89437613 0.14479139] [0.10562387 0.21124775 0.14479139] [0.78875225 0.89437613 0.14479139] [0.89437613 0.10562387 0.85520861] [0.21124775 0.10562387 0.85520861] [0.89437613 0.78875225 0.85520861] [0.77229054 0.22770946 0.47812472] [0.77229054 0.54458108 0.47812472] [0.45541892 0.22770946 0.47812472] [0.56104279 0.43895721 0.18854194] [0.87791441 0.43895721 0.18854194] [0.56104279 0.12208559 0.18854194] [0.43895721 0.56104279 0.81145806] [0.43895721 0.87791441 0.81145806] [0.12208559 0.56104279 0.81145806] [0.22770946 0.77229054 0.52187528] [0.54458108 0.77229054 0.52187528] [0.22770946 0.45541892 0.52187528] [0.14160035 0.85839965 0.09741137] [0.14160035 0.28320069 0.09741137] [0.71679931 0.85839965 0.09741137] [0.85839965 0.14160035 0.90258863] [0.28320069 0.14160035 0.90258863] [0.85839965 0.71679931 0.90258863] [0.80826701 0.19173299 0.4307447 ] [0.80826701 0.61653403 0.4307447 ] [0.38346597 0.19173299 0.4307447 ] [0.52506632 0.47493368 0.23592196] [0.94986736 0.47493368 0.23592196] [0.52506632 0.05013264 0.23592196] [0.47493368 0.52506632 0.76407804] [0.47493368 0.94986736 0.76407804] [0.05013264 0.52506632 0.76407804] [0.19173299 0.80826701 0.5692553 ] [0.61653403 0.80826701 0.5692553 ] [0.19173299 0.38346597 0.5692553 ] [0.6912973 0.11649186 0.15581783] [0.88350814 0.57480544 0.15581783] [0.42519456 0.3087027 0.15581783] [0.11649186 0.6912973 0.84418217] [0.57480544 0.88350814 0.84418217] [0.3087027 0.42519456 0.84418217] [0.35796397 0.44982519 0.48915116] [0.55017481 0.90813878 0.48915116] [0.09186122 0.64203603 0.48915116] [0.78315853 0.02463064 0.17751551] [0.24147211 0.21684147 0.17751551] [0.97536936 0.75852789 0.17751551] [0.02463064 0.78315853 0.82248449] [0.21684147 0.24147211 0.82248449] [0.75852789 0.97536936 0.82248449] [0.44982519 0.35796397 0.51084884] [0.90813878 0.55017481 0.51084884] [0.64203603 0.09186122 0.51084884] [0.3087027 0.88350814 0.84418217] [0.11649186 0.42519456 0.84418217] [0.57480544 0.6912973 0.84418217] [0.88350814 0.3087027 0.15581783] [0.42519456 0.11649186 0.15581783] [0.6912973 0.57480544 0.15581783] [0.97536936 0.21684147 0.17751551] [0.78315853 0.75852789 0.17751551] [0.24147211 0.02463064 0.17751551] [0.55017481 0.64203603 0.48915116] [0.09186122 0.44982519 0.48915116] [0.35796397 0.90813878 0.48915116] [0.64203603 0.55017481 0.51084884] [0.44982519 0.09186122 0.51084884] [0.90813878 0.35796397 0.51084884] [0.21684147 0.97536936 0.82248449] [0.75852789 0.78315853 0.82248449] [0.02463064 0.24147211 0.82248449] [0.61157811 0.06267113 0.10523648] [0.93732887 0.54890698 0.10523648] [0.45109302 0.38842189 0.10523648] [0.06267113 0.61157811 0.89476352] [0.54890698 0.93732887 0.89476352] [0.38842189 0.45109302 0.89476352] [0.27824478 0.39600446 0.43856981] [0.60399554 0.88224032 0.43856981] [0.11775968 0.72175522 0.43856981] [0.72933779 0.94491144 0.22809686] [0.21557365 0.27066221 0.22809686] [0.05508856 0.78442635 0.22809686] [0.94491144 0.72933779 0.77190314] [0.27066221 0.21557365 0.77190314] [0.78442635 0.05508856 0.77190314] [0.39600446 0.27824478 0.56143019] [0.88224032 0.60399554 0.56143019] [0.72175522 0.11775968 0.56143019] [0.38842189 0.93732887 0.89476352] [0.06267113 0.45109302 0.89476352] [0.54890698 0.61157811 0.89476352] [0.93732887 0.38842189 0.10523648] [0.45109302 0.06267113 0.10523648] [0.61157811 0.54890698 0.10523648] [0.05508856 0.27066221 0.22809686] [0.72933779 0.78442635 0.22809686] [0.21557365 0.94491144 0.22809686] [0.60399554 0.72175522 0.43856981] [0.11775968 0.39600446 0.43856981] [0.27824478 0.88224032 0.43856981] [0.72175522 0.60399554 0.56143019] [0.39600446 0.11775968 0.56143019] [0.88224032 0.27824478 0.56143019] [0.27066221 0.05508856 0.77190314] [0.78442635 0.72933779 0.77190314] [0.94491144 0.21557365 0.77190314] [0.62829339 0.68259447 0.07704061] [0.31740553 0.94569892 0.07704061] [0.05430108 0.37170661 0.07704061] [0.68259447 0.62829339 0.92295939] [0.94569892 0.31740553 0.92295939] [0.37170661 0.05430108 0.92295939] [0.29496006 0.0159278 0.41037394] [0.9840722 0.27903226 0.41037394] [0.72096774 0.70503994 0.41037394] [0.34926114 0.96162673 0.25629272] [0.61236559 0.65073886 0.25629272] [0.03837327 0.38763441 0.25629272] [0.96162673 0.34926114 0.74370728] [0.65073886 0.61236559 0.74370728] [0.38763441 0.03837327 0.74370728] [0.0159278 0.29496006 0.58962606] [0.27903226 0.9840722 0.58962606] [0.70503994 0.72096774 0.58962606] [0.37170661 0.31740553 0.92295939] [0.68259447 0.05430108 0.92295939] [0.94569892 0.62829339 0.92295939] [0.31740553 0.37170661 0.07704061] [0.05430108 0.68259447 0.07704061] [0.62829339 0.94569892 0.07704061] [0.03837327 0.65073886 0.25629272] [0.34926114 0.38763441 0.25629272] [0.61236559 0.96162673 0.25629272] [0.9840722 0.70503994 0.41037394] [0.72096774 0.0159278 0.41037394] [0.29496006 0.27903226 0.41037394] [0.70503994 0.9840722 0.58962606] [0.0159278 0.72096774 0.58962606] [0.27903226 0.29496006 0.58962606] [0.65073886 0.03837327 0.74370728] [0.38763441 0.34926114 0.74370728] [0.96162673 0.61236559 0.74370728] [0.48688863 0.82424862 0.04485825] [0.17575138 0.66264001 0.04485825] [0.33735999 0.51311137 0.04485825] [0.82424862 0.48688863 0.95514175] [0.66264001 0.17575138 0.95514175] [0.51311137 0.33735999 0.95514175] [0.1535553 0.15758195 0.37819158] [0.84241805 0.99597335 0.37819158] [0.00402665 0.8464447 0.37819158] [0.49091528 0.82022197 0.28847509] [0.32930668 0.50908472 0.28847509] [0.17977803 0.67069332 0.28847509] [0.82022197 0.49091528 0.71152491] [0.50908472 0.32930668 0.71152491] [0.67069332 0.17977803 0.71152491] [0.15758195 0.1535553 0.62180842] [0.99597335 0.84241805 0.62180842] [0.8464447 0.00402665 0.62180842] [0.51311137 0.17575138 0.95514175] [0.82424862 0.33735999 0.95514175] [0.66264001 0.48688863 0.95514175] [0.17575138 0.51311137 0.04485825] [0.33735999 0.82424862 0.04485825] [0.48688863 0.66264001 0.04485825] [0.17977803 0.50908472 0.28847509] [0.49091528 0.67069332 0.28847509] [0.32930668 0.82022197 0.28847509] [0.84241805 0.8464447 0.37819158] [0.00402665 0.15758195 0.37819158] [0.1535553 0.99597335 0.37819158] [0.8464447 0.84241805 0.62180842] [0.15758195 0.00402665 0.62180842] [0.99597335 0.1535553 0.62180842] [0.50908472 0.17977803 0.71152491] [0.67069332 0.49091528 0.71152491] [0.82022197 0.32930668 0.71152491]] cellpar = Cell([[9.131490913102896, -3.693506372492835e-18, -1.5666156245413666e-37], [-4.565745456551448, 7.908103105173875, -4.309328070405812e-38], [2.3976398566882463e-37, 5.9313464026680915e-37, 26.308477202678365]]) forces = [[-8.19187480e-10 4.72958112e-10 8.10746234e-11] [ 1.55756955e-25 -9.45916224e-10 8.10746234e-11] [ 8.19187480e-10 4.72958112e-10 8.10746234e-11] [ 8.19187480e-10 -4.72958112e-10 -8.10746234e-11] [-8.19187480e-10 -4.72958112e-10 -8.10746234e-11] [ 1.69059952e-25 9.45916224e-10 -8.10746234e-11] [-8.19187480e-10 4.72958112e-10 8.10746234e-11] [-1.54435775e-25 -9.45916224e-10 8.10746234e-11] [ 8.19187480e-10 4.72958112e-10 8.10746234e-11] [ 8.19187480e-10 -4.72958112e-10 -8.10746234e-11] [-8.19187480e-10 -4.72958112e-10 -8.10746234e-11] [ 1.54435775e-25 9.45916224e-10 -8.10746234e-11] [-8.19187480e-10 4.72958112e-10 8.10746234e-11] [ 3.77352013e-26 -9.45916224e-10 8.10746234e-11] [ 8.19187480e-10 4.72958112e-10 8.10746234e-11] [ 8.19187480e-10 -4.72958112e-10 -8.10746234e-11] [-8.19187480e-10 -4.72958112e-10 -8.10746234e-11] [-1.55756955e-25 9.45916224e-10 -8.10746234e-11] [ 6.79648946e-10 -3.92395502e-10 -7.77961029e-10] [-7.13914532e-26 7.84791004e-10 -7.77961029e-10] [-6.79648946e-10 -3.92395502e-10 -7.77961029e-10] [-6.79648946e-10 3.92395502e-10 7.77961029e-10] [ 6.79648946e-10 3.92395502e-10 7.77961029e-10] [ 5.67672759e-26 -7.84791004e-10 7.77961029e-10] [ 6.79648946e-10 -3.92395502e-10 -7.77961029e-10] [ 9.83290890e-26 7.84791004e-10 -7.77961029e-10] [-6.79648946e-10 -3.92395502e-10 -7.77961029e-10] [-6.79648946e-10 3.92395502e-10 7.77961029e-10] [ 6.79648946e-10 3.92395502e-10 7.77961029e-10] [ 7.13914532e-26 -7.84791004e-10 7.77961029e-10] [ 6.79648946e-10 -3.92395502e-10 -7.77961029e-10] [-1.15778153e-25 7.84791004e-10 -7.77961029e-10] [-6.79648946e-10 -3.92395502e-10 -7.77961029e-10] [-6.79648946e-10 3.92395502e-10 7.77961029e-10] [ 6.79648946e-10 3.92395502e-10 7.77961029e-10] [ 6.40793645e-26 -7.84791004e-10 7.77961029e-10] [-1.43602960e-10 -4.54469016e-10 -1.17156945e-09] [ 4.65383193e-10 1.02870697e-10 -1.17156945e-09] [-3.21780233e-10 3.51598319e-10 -1.17156945e-09] [-3.21780233e-10 -3.51598319e-10 1.17156945e-09] [-1.43602960e-10 4.54469016e-10 1.17156945e-09] [ 4.65383193e-10 -1.02870697e-10 1.17156945e-09] [-1.43602960e-10 -4.54469016e-10 -1.17156945e-09] [ 4.65383193e-10 1.02870697e-10 -1.17156945e-09] [-3.21780233e-10 3.51598319e-10 -1.17156945e-09] [-3.21780233e-10 -3.51598319e-10 1.17156945e-09] [-1.43602960e-10 4.54469016e-10 1.17156945e-09] [ 4.65383193e-10 -1.02870697e-10 1.17156945e-09] [-1.43602960e-10 -4.54469016e-10 -1.17156945e-09] [ 4.65383193e-10 1.02870697e-10 -1.17156945e-09] [-3.21780233e-10 3.51598319e-10 -1.17156945e-09] [-3.21780233e-10 -3.51598319e-10 1.17156945e-09] [-1.43602960e-10 4.54469016e-10 1.17156945e-09] [ 4.65383193e-10 -1.02870697e-10 1.17156945e-09] [ 1.43602960e-10 4.54469016e-10 1.17156945e-09] [-4.65383193e-10 -1.02870697e-10 1.17156945e-09] [ 3.21780233e-10 -3.51598319e-10 1.17156945e-09] [ 3.21780233e-10 3.51598319e-10 -1.17156945e-09] [ 1.43602960e-10 -4.54469016e-10 -1.17156945e-09] [-4.65383193e-10 1.02870697e-10 -1.17156945e-09] [ 1.43602960e-10 4.54469016e-10 1.17156945e-09] [-4.65383193e-10 -1.02870697e-10 1.17156945e-09] [ 3.21780233e-10 -3.51598319e-10 1.17156945e-09] [ 3.21780233e-10 3.51598319e-10 -1.17156945e-09] [ 1.43602960e-10 -4.54469016e-10 -1.17156945e-09] [-4.65383193e-10 1.02870697e-10 -1.17156945e-09] [ 1.43602960e-10 4.54469016e-10 1.17156945e-09] [-4.65383193e-10 -1.02870697e-10 1.17156945e-09] [ 3.21780233e-10 -3.51598319e-10 1.17156945e-09] [ 3.21780233e-10 3.51598319e-10 -1.17156945e-09] [ 1.43602960e-10 -4.54469016e-10 -1.17156945e-09] [-4.65383193e-10 1.02870697e-10 -1.17156945e-09] [-2.39331469e-09 -9.35150061e-10 -1.71922563e-09] [ 2.00652105e-09 -1.60509629e-09 -1.71922563e-09] [ 3.86793634e-10 2.54024635e-09 -1.71922563e-09] [ 3.86793634e-10 -2.54024635e-09 1.71922563e-09] [-2.39331469e-09 9.35150061e-10 1.71922563e-09] [ 2.00652105e-09 1.60509629e-09 1.71922563e-09] [-2.39331469e-09 -9.35150061e-10 -1.71922563e-09] [ 2.00652105e-09 -1.60509629e-09 -1.71922563e-09] [ 3.86793634e-10 2.54024635e-09 -1.71922563e-09] [ 3.86793634e-10 -2.54024635e-09 1.71922563e-09] [-2.39331469e-09 9.35150061e-10 1.71922563e-09] [ 2.00652105e-09 1.60509629e-09 1.71922563e-09] [-2.39331469e-09 -9.35150061e-10 -1.71922563e-09] [ 2.00652105e-09 -1.60509629e-09 -1.71922563e-09] [ 3.86793634e-10 2.54024635e-09 -1.71922563e-09] [ 3.86793634e-10 -2.54024635e-09 1.71922563e-09] [-2.39331469e-09 9.35150061e-10 1.71922563e-09] [ 2.00652105e-09 1.60509629e-09 1.71922563e-09] [ 2.39331469e-09 9.35150061e-10 1.71922563e-09] [-2.00652105e-09 1.60509629e-09 1.71922563e-09] [-3.86793634e-10 -2.54024635e-09 1.71922563e-09] [-3.86793634e-10 2.54024635e-09 -1.71922563e-09] [ 2.39331469e-09 -9.35150061e-10 -1.71922563e-09] [-2.00652105e-09 -1.60509629e-09 -1.71922563e-09] [ 2.39331469e-09 9.35150061e-10 1.71922563e-09] [-2.00652105e-09 1.60509629e-09 1.71922563e-09] [-3.86793634e-10 -2.54024635e-09 1.71922563e-09] [-3.86793634e-10 2.54024635e-09 -1.71922563e-09] [ 2.39331469e-09 -9.35150061e-10 -1.71922563e-09] [-2.00652105e-09 -1.60509629e-09 -1.71922563e-09] [ 2.39331469e-09 9.35150061e-10 1.71922563e-09] [-2.00652105e-09 1.60509629e-09 1.71922563e-09] [-3.86793634e-10 -2.54024635e-09 1.71922563e-09] [-3.86793634e-10 2.54024635e-09 -1.71922563e-09] [ 2.39331469e-09 -9.35150061e-10 -1.71922563e-09] [-2.00652105e-09 -1.60509629e-09 -1.71922563e-09] [-8.28688596e-10 -1.36924788e-09 -2.19359268e-10] [ 1.60014775e-09 -3.30414343e-11 -2.19359268e-10] [-7.71459153e-10 1.40228932e-09 -2.19359268e-10] [-7.71459153e-10 -1.40228932e-09 2.19359268e-10] [-8.28688596e-10 1.36924788e-09 2.19359268e-10] [ 1.60014775e-09 3.30414343e-11 2.19359268e-10] [-8.28688596e-10 -1.36924788e-09 -2.19359268e-10] [ 1.60014775e-09 -3.30414343e-11 -2.19359268e-10] [-7.71459153e-10 1.40228932e-09 -2.19359268e-10] [-7.71459153e-10 -1.40228932e-09 2.19359268e-10] [-8.28688596e-10 1.36924788e-09 2.19359268e-10] [ 1.60014775e-09 3.30414343e-11 2.19359268e-10] [-8.28688596e-10 -1.36924788e-09 -2.19359268e-10] [ 1.60014775e-09 -3.30414343e-11 -2.19359268e-10] [-7.71459153e-10 1.40228932e-09 -2.19359268e-10] [-7.71459153e-10 -1.40228932e-09 2.19359268e-10] [-8.28688596e-10 1.36924788e-09 2.19359268e-10] [ 1.60014775e-09 3.30414343e-11 2.19359268e-10] [ 8.28688596e-10 1.36924788e-09 2.19359268e-10] [-1.60014775e-09 3.30414343e-11 2.19359268e-10] [ 7.71459153e-10 -1.40228932e-09 2.19359268e-10] [ 7.71459153e-10 1.40228932e-09 -2.19359268e-10] [ 8.28688596e-10 -1.36924788e-09 -2.19359268e-10] [-1.60014775e-09 -3.30414343e-11 -2.19359268e-10] [ 8.28688596e-10 1.36924788e-09 2.19359268e-10] [-1.60014775e-09 3.30414343e-11 2.19359268e-10] [ 7.71459153e-10 -1.40228932e-09 2.19359268e-10] [ 7.71459153e-10 1.40228932e-09 -2.19359268e-10] [ 8.28688596e-10 -1.36924788e-09 -2.19359268e-10] [-1.60014775e-09 -3.30414343e-11 -2.19359268e-10] [ 8.28688596e-10 1.36924788e-09 2.19359268e-10] [-1.60014775e-09 3.30414343e-11 2.19359268e-10] [ 7.71459153e-10 -1.40228932e-09 2.19359268e-10] [ 7.71459153e-10 1.40228932e-09 -2.19359268e-10] [ 8.28688596e-10 -1.36924788e-09 -2.19359268e-10] [-1.60014775e-09 -3.30414343e-11 -2.19359268e-10] [-2.39275269e-10 3.86618817e-09 1.29240828e-09] [-3.22857954e-09 -2.14031255e-09 1.29240828e-09] [ 3.46785481e-09 -1.72587563e-09 1.29240828e-09] [ 3.46785481e-09 1.72587563e-09 -1.29240828e-09] [-2.39275269e-10 -3.86618817e-09 -1.29240828e-09] [-3.22857954e-09 2.14031255e-09 -1.29240828e-09] [-2.39275269e-10 3.86618817e-09 1.29240828e-09] [-3.22857954e-09 -2.14031255e-09 1.29240828e-09] [ 3.46785481e-09 -1.72587563e-09 1.29240828e-09] [ 3.46785481e-09 1.72587563e-09 -1.29240828e-09] [-2.39275269e-10 -3.86618817e-09 -1.29240828e-09] [-3.22857954e-09 2.14031255e-09 -1.29240828e-09] [-2.39275269e-10 3.86618817e-09 1.29240828e-09] [-3.22857954e-09 -2.14031255e-09 1.29240828e-09] [ 3.46785481e-09 -1.72587563e-09 1.29240828e-09] [ 3.46785481e-09 1.72587563e-09 -1.29240828e-09] [-2.39275269e-10 -3.86618817e-09 -1.29240828e-09] [-3.22857954e-09 2.14031255e-09 -1.29240828e-09] [ 2.39275269e-10 -3.86618817e-09 -1.29240828e-09] [ 3.22857954e-09 2.14031255e-09 -1.29240828e-09] [-3.46785481e-09 1.72587563e-09 -1.29240828e-09] [-3.46785481e-09 -1.72587563e-09 1.29240828e-09] [ 2.39275269e-10 3.86618817e-09 1.29240828e-09] [ 3.22857954e-09 -2.14031255e-09 1.29240828e-09] [ 2.39275269e-10 -3.86618817e-09 -1.29240828e-09] [ 3.22857954e-09 2.14031255e-09 -1.29240828e-09] [-3.46785481e-09 1.72587563e-09 -1.29240828e-09] [-3.46785481e-09 -1.72587563e-09 1.29240828e-09] [ 2.39275269e-10 3.86618817e-09 1.29240828e-09] [ 3.22857954e-09 -2.14031255e-09 1.29240828e-09] [ 2.39275269e-10 -3.86618817e-09 -1.29240828e-09] [ 3.22857954e-09 2.14031255e-09 -1.29240828e-09] [-3.46785481e-09 1.72587563e-09 -1.29240828e-09] [-3.46785481e-09 -1.72587563e-09 1.29240828e-09] [ 2.39275269e-10 3.86618817e-09 1.29240828e-09] [ 3.22857954e-09 -2.14031255e-09 1.29240828e-09]] stress = [-1.63116309e-11 -1.63116309e-11 -3.29468570e-12 3.37038783e-33 5.83768296e-33 -1.08459751e-26] energy per atom = -6.847049908904197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0