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_LeeLee_2005_C__MO_996970420049_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 00:11:28 -1224.487007 3.454116 BFGS: 1 00:11:28 -1230.389467 1.502924 BFGS: 2 00:11:28 -1231.599840 0.679938 BFGS: 3 00:11:28 -1231.806249 0.566134 BFGS: 4 00:11:28 -1231.955221 0.245403 BFGS: 5 00:11:28 -1232.050780 0.225076 BFGS: 6 00:11:28 -1232.135051 0.246555 BFGS: 7 00:11:28 -1232.167283 0.170156 BFGS: 8 00:11:28 -1232.185785 0.172196 BFGS: 9 00:11:28 -1232.200173 0.163727 BFGS: 10 00:11:29 -1232.213992 0.151801 BFGS: 11 00:11:29 -1232.227042 0.141810 BFGS: 12 00:11:29 -1232.240333 0.136955 BFGS: 13 00:11:29 -1232.250629 0.139497 BFGS: 14 00:11:29 -1232.255613 0.145504 BFGS: 15 00:11:29 -1232.257656 0.149067 BFGS: 16 00:11:29 -1232.259668 0.150638 BFGS: 17 00:11:29 -1232.263821 0.150376 BFGS: 18 00:11:29 -1232.272397 0.145520 BFGS: 19 00:11:29 -1232.281378 0.138857 BFGS: 20 00:11:29 -1232.291097 0.148209 BFGS: 21 00:11:29 -1232.301301 0.153846 BFGS: 22 00:11:29 -1232.311750 0.155648 BFGS: 23 00:11:29 -1232.322278 0.155076 BFGS: 24 00:11:30 -1232.332773 0.152951 BFGS: 25 00:11:30 -1232.343159 0.149745 BFGS: 26 00:11:30 -1232.353380 0.145740 BFGS: 27 00:11:30 -1232.363393 0.141108 BFGS: 28 00:11:30 -1232.373161 0.135959 BFGS: 29 00:11:30 -1232.382647 0.130369 BFGS: 30 00:11:30 -1232.391818 0.124388 BFGS: 31 00:11:30 -1232.400642 0.118053 BFGS: 32 00:11:30 -1232.409085 0.111394 BFGS: 33 00:11:30 -1232.417115 0.104432 BFGS: 34 00:11:30 -1232.424698 0.097184 BFGS: 35 00:11:30 -1232.431801 0.089663 BFGS: 36 00:11:30 -1232.438391 0.081878 BFGS: 37 00:11:30 -1232.444436 0.073836 BFGS: 38 00:11:31 -1232.449902 0.065537 BFGS: 39 00:11:31 -1232.454756 0.056981 BFGS: 40 00:11:31 -1232.458962 0.048159 BFGS: 41 00:11:31 -1232.462486 0.039055 BFGS: 42 00:11:31 -1232.465287 0.029638 BFGS: 43 00:11:31 -1232.467321 0.019853 BFGS: 44 00:11:31 -1232.468532 0.011746 BFGS: 45 00:11:31 -1232.468854 0.005785 BFGS: 46 00:11:31 -1232.468886 0.004525 BFGS: 47 00:11:31 -1232.468953 0.000580 BFGS: 48 00:11:31 -1232.468954 0.000422 BFGS: 49 00:11:31 -1232.468954 0.000306 BFGS: 50 00:11:31 -1232.468955 0.000240 BFGS: 51 00:11:31 -1232.468955 0.000200 BFGS: 52 00:11:32 -1232.468955 0.000106 BFGS: 53 00:11:32 -1232.468955 0.000055 BFGS: 54 00:11:32 -1232.468955 0.000025 BFGS: 55 00:11:32 -1232.468955 0.000010 BFGS: 56 00:11:32 -1232.468955 0.000004 BFGS: 57 00:11:32 -1232.468955 0.000001 BFGS: 58 00:11:32 -1232.468955 0.000000 BFGS: 59 00:11:32 -1232.468955 0.000000 BFGS: 60 00:11:32 -1232.468955 0.000000 BFGS: 61 00:11:32 -1232.468955 0.000000 Minimization converged after 61 steps. Maximum force component: 2.87116960098106e-09 eV/Angstrom Maximum stress component: 2.455079718692324e-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 = [[0.10562657 0.89437343 0.1447922 ] [0.10562657 0.21125314 0.1447922 ] [0.78874686 0.89437343 0.1447922 ] [0.89437343 0.10562657 0.8552078 ] [0.21125314 0.10562657 0.8552078 ] [0.89437343 0.78874686 0.8552078 ] [0.77229324 0.22770676 0.47812553] [0.77229324 0.54458647 0.47812553] [0.45541353 0.22770676 0.47812553] [0.5610401 0.4389599 0.18854114] [0.87791981 0.4389599 0.18854114] [0.5610401 0.12208019 0.18854114] [0.4389599 0.5610401 0.81145886] [0.4389599 0.87791981 0.81145886] [0.12208019 0.5610401 0.81145886] [0.22770676 0.77229324 0.52187447] [0.54458647 0.77229324 0.52187447] [0.22770676 0.45541353 0.52187447] [0.14160178 0.85839822 0.09741167] [0.14160178 0.28320355 0.09741167] [0.71679645 0.85839822 0.09741167] [0.85839822 0.14160178 0.90258833] [0.28320355 0.14160178 0.90258833] [0.85839822 0.71679645 0.90258833] [0.80826844 0.19173156 0.43074501] [0.80826844 0.61653689 0.43074501] [0.38346311 0.19173156 0.43074501] [0.52506489 0.47493511 0.23592166] [0.94987022 0.47493511 0.23592166] [0.52506489 0.05012978 0.23592166] [0.47493511 0.52506489 0.76407834] [0.47493511 0.94987022 0.76407834] [0.05012978 0.52506489 0.76407834] [0.19173156 0.80826844 0.56925499] [0.61653689 0.80826844 0.56925499] [0.19173156 0.38346311 0.56925499] [0.69129758 0.11649288 0.15581789] [0.88350712 0.57480471 0.15581789] [0.42519529 0.30870242 0.15581789] [0.11649288 0.69129758 0.84418211] [0.57480471 0.88350712 0.84418211] [0.30870242 0.42519529 0.84418211] [0.35796425 0.44982621 0.48915122] [0.55017379 0.90813804 0.48915122] [0.09186196 0.64203575 0.48915122] [0.78315954 0.02463092 0.17751545] [0.24147137 0.21684046 0.17751545] [0.97536908 0.75852863 0.17751545] [0.02463092 0.78315954 0.82248455] [0.21684046 0.24147137 0.82248455] [0.75852863 0.97536908 0.82248455] [0.44982621 0.35796425 0.51084878] [0.90813804 0.55017379 0.51084878] [0.64203575 0.09186196 0.51084878] [0.30870242 0.88350712 0.84418211] [0.11649288 0.42519529 0.84418211] [0.57480471 0.69129758 0.84418211] [0.88350712 0.30870242 0.15581789] [0.42519529 0.11649288 0.15581789] [0.69129758 0.57480471 0.15581789] [0.97536908 0.21684046 0.17751545] [0.78315954 0.75852863 0.17751545] [0.24147137 0.02463092 0.17751545] [0.55017379 0.64203575 0.48915122] [0.09186196 0.44982621 0.48915122] [0.35796425 0.90813804 0.48915122] [0.64203575 0.55017379 0.51084878] [0.44982621 0.09186196 0.51084878] [0.90813804 0.35796425 0.51084878] [0.21684046 0.97536908 0.82248455] [0.75852863 0.78315954 0.82248455] [0.02463092 0.24147137 0.82248455] [0.61157895 0.0626722 0.10523583] [0.9373278 0.54890674 0.10523583] [0.45109326 0.38842105 0.10523583] [0.0626722 0.61157895 0.89476417] [0.54890674 0.9373278 0.89476417] [0.38842105 0.45109326 0.89476417] [0.27824561 0.39600554 0.43856917] [0.60399446 0.88224008 0.43856917] [0.11775992 0.72175439 0.43856917] [0.72933887 0.94491228 0.2280975 ] [0.21557341 0.27066113 0.2280975 ] [0.05508772 0.78442659 0.2280975 ] [0.94491228 0.72933887 0.7719025 ] [0.27066113 0.21557341 0.7719025 ] [0.78442659 0.05508772 0.7719025 ] [0.39600554 0.27824561 0.56143083] [0.88224008 0.60399446 0.56143083] [0.72175439 0.11775992 0.56143083] [0.38842105 0.9373278 0.89476417] [0.0626722 0.45109326 0.89476417] [0.54890674 0.61157895 0.89476417] [0.9373278 0.38842105 0.10523583] [0.45109326 0.0626722 0.10523583] [0.61157895 0.54890674 0.10523583] [0.05508772 0.27066113 0.2280975 ] [0.72933887 0.78442659 0.2280975 ] [0.21557341 0.94491228 0.2280975 ] [0.60399446 0.72175439 0.43856917] [0.11775992 0.39600554 0.43856917] [0.27824561 0.88224008 0.43856917] [0.72175439 0.60399446 0.56143083] [0.39600554 0.11775992 0.56143083] [0.88224008 0.27824561 0.56143083] [0.27066113 0.05508772 0.7719025 ] [0.78442659 0.72933887 0.7719025 ] [0.94491228 0.21557341 0.7719025 ] [0.62829312 0.68259444 0.07704041] [0.31740556 0.94569868 0.07704041] [0.05430132 0.37170688 0.07704041] [0.68259444 0.62829312 0.92295959] [0.94569868 0.31740556 0.92295959] [0.37170688 0.05430132 0.92295959] [0.29495979 0.01592778 0.41037374] [0.98407222 0.27903201 0.41037374] [0.72096799 0.70504021 0.41037374] [0.34926111 0.96162646 0.25629292] [0.61236535 0.65073889 0.25629292] [0.03837354 0.38763465 0.25629292] [0.96162646 0.34926111 0.74370708] [0.65073889 0.61236535 0.74370708] [0.38763465 0.03837354 0.74370708] [0.01592778 0.29495979 0.58962626] [0.27903201 0.98407222 0.58962626] [0.70504021 0.72096799 0.58962626] [0.37170688 0.31740556 0.92295959] [0.68259444 0.05430132 0.92295959] [0.94569868 0.62829312 0.92295959] [0.31740556 0.37170688 0.07704041] [0.05430132 0.68259444 0.07704041] [0.62829312 0.94569868 0.07704041] [0.03837354 0.65073889 0.25629292] [0.34926111 0.38763465 0.25629292] [0.61236535 0.96162646 0.25629292] [0.98407222 0.70504021 0.41037374] [0.72096799 0.01592778 0.41037374] [0.29495979 0.27903201 0.41037374] [0.70504021 0.98407222 0.58962626] [0.01592778 0.72096799 0.58962626] [0.27903201 0.29495979 0.58962626] [0.65073889 0.03837354 0.74370708] [0.38763465 0.34926111 0.74370708] [0.96162646 0.61236535 0.74370708] [0.48688861 0.82424882 0.04485776] [0.17575118 0.66263979 0.04485776] [0.33736021 0.51311139 0.04485776] [0.82424882 0.48688861 0.95514224] [0.66263979 0.17575118 0.95514224] [0.51311139 0.33736021 0.95514224] [0.15355528 0.15758216 0.37819109] [0.84241784 0.99597312 0.37819109] [0.00402688 0.84644472 0.37819109] [0.49091549 0.82022194 0.28847558] [0.32930645 0.50908451 0.28847558] [0.17977806 0.67069355 0.28847558] [0.82022194 0.49091549 0.71152442] [0.50908451 0.32930645 0.71152442] [0.67069355 0.17977806 0.71152442] [0.15758216 0.15355528 0.62180891] [0.99597312 0.84241784 0.62180891] [0.84644472 0.00402688 0.62180891] [0.51311139 0.17575118 0.95514224] [0.82424882 0.33736021 0.95514224] [0.66263979 0.48688861 0.95514224] [0.17575118 0.51311139 0.04485776] [0.33736021 0.82424882 0.04485776] [0.48688861 0.66263979 0.04485776] [0.17977806 0.50908451 0.28847558] [0.49091549 0.67069355 0.28847558] [0.32930645 0.82022194 0.28847558] [0.84241784 0.84644472 0.37819109] [0.00402688 0.15758216 0.37819109] [0.15355528 0.99597312 0.37819109] [0.84644472 0.84241784 0.62180891] [0.15758216 0.00402688 0.62180891] [0.99597312 0.15355528 0.62180891] [0.50908451 0.17977806 0.71152442] [0.67069355 0.49091549 0.71152442] [0.82022194 0.32930645 0.71152442]] cellpar = Cell([[9.13149213780961, 4.18175463912315e-18, 3.9908254686541863e-38], [-4.565746068904805, 7.908104165800976, -7.686178729936584e-39], [-8.64305565523966e-38, -1.6208553817790604e-37, 26.308477733577732]]) forces = [[-4.49935251e-10 2.59770238e-10 8.90068093e-10] [-4.76500371e-26 -5.19540476e-10 8.90068093e-10] [ 4.49935251e-10 2.59770238e-10 8.90068093e-10] [ 4.49935251e-10 -2.59770238e-10 -8.90068093e-10] [-4.49935251e-10 -2.59770238e-10 -8.90068093e-10] [ 4.76500371e-26 5.19540476e-10 -8.90068093e-10] [-4.49935251e-10 2.59770238e-10 8.90068093e-10] [-4.76500371e-26 -5.19540476e-10 8.90068093e-10] [ 4.49935251e-10 2.59770238e-10 8.90068093e-10] [ 4.49935251e-10 -2.59770238e-10 -8.90068093e-10] [-4.49935251e-10 -2.59770238e-10 -8.90068093e-10] [ 4.03379405e-26 5.19540476e-10 -8.90068093e-10] [-4.49935251e-10 2.59770238e-10 8.90068093e-10] [ 6.30596361e-26 -5.19540476e-10 8.90068093e-10] [ 4.49935251e-10 2.59770238e-10 8.90068093e-10] [ 4.49935251e-10 -2.59770238e-10 -8.90068093e-10] [-4.49935251e-10 -2.59770238e-10 -8.90068093e-10] [-6.30596361e-26 5.19540476e-10 -8.90068093e-10] [-1.38235565e-09 7.98103408e-10 1.14624446e-10] [-8.22414134e-26 -1.59620682e-09 1.14624446e-10] [ 1.38235565e-09 7.98103408e-10 1.14624446e-10] [ 1.38235565e-09 -7.98103408e-10 -1.14624446e-10] [-1.38235565e-09 -7.98103408e-10 -1.14624446e-10] [-1.53802126e-25 1.59620682e-09 -1.14624446e-10] [-1.38235565e-09 7.98103408e-10 1.14624446e-10] [ 2.57199703e-25 -1.59620682e-09 1.14624446e-10] [ 1.38235565e-09 7.98103408e-10 1.14624446e-10] [ 1.38235565e-09 -7.98103408e-10 -1.14624446e-10] [-1.38235565e-09 -7.98103408e-10 -1.14624446e-10] [ 8.22414134e-26 1.59620682e-09 -1.14624446e-10] [-1.38235565e-09 7.98103408e-10 1.14624446e-10] [-2.14887376e-25 -1.59620682e-09 1.14624446e-10] [ 1.38235565e-09 7.98103408e-10 1.14624446e-10] [ 1.38235565e-09 -7.98103408e-10 -1.14624446e-10] [-1.38235565e-09 -7.98103408e-10 -1.14624446e-10] [-1.24553740e-25 1.59620682e-09 -1.14624446e-10] [-4.22585045e-10 -2.04626500e-10 -6.66426505e-10] [ 3.88504270e-10 -2.63656134e-10 -6.66426505e-10] [ 3.40807749e-11 4.68282634e-10 -6.66426505e-10] [ 3.40807749e-11 -4.68282634e-10 6.66426505e-10] [-4.22585045e-10 2.04626500e-10 6.66426505e-10] [ 3.88504270e-10 2.63656134e-10 6.66426505e-10] [-4.22585045e-10 -2.04626500e-10 -6.66426505e-10] [ 3.88504270e-10 -2.63656134e-10 -6.66426505e-10] [ 3.40807749e-11 4.68282634e-10 -6.66426505e-10] [ 3.40807749e-11 -4.68282634e-10 6.66426505e-10] [-4.22585045e-10 2.04626500e-10 6.66426505e-10] [ 3.88504270e-10 2.63656134e-10 6.66426505e-10] [-4.22585045e-10 -2.04626500e-10 -6.66426505e-10] [ 3.88504270e-10 -2.63656134e-10 -6.66426505e-10] [ 3.40807749e-11 4.68282634e-10 -6.66426505e-10] [ 3.40807749e-11 -4.68282634e-10 6.66426505e-10] [-4.22585045e-10 2.04626500e-10 6.66426505e-10] [ 3.88504270e-10 2.63656134e-10 6.66426505e-10] [ 4.22585045e-10 2.04626500e-10 6.66426505e-10] [-3.88504270e-10 2.63656134e-10 6.66426505e-10] [-3.40807749e-11 -4.68282634e-10 6.66426505e-10] [-3.40807749e-11 4.68282634e-10 -6.66426505e-10] [ 4.22585045e-10 -2.04626500e-10 -6.66426505e-10] [-3.88504270e-10 -2.63656134e-10 -6.66426505e-10] [ 4.22585045e-10 2.04626500e-10 6.66426505e-10] [-3.88504270e-10 2.63656134e-10 6.66426505e-10] [-3.40807749e-11 -4.68282634e-10 6.66426505e-10] [-3.40807749e-11 4.68282634e-10 -6.66426505e-10] [ 4.22585045e-10 -2.04626500e-10 -6.66426505e-10] [-3.88504270e-10 -2.63656134e-10 -6.66426505e-10] [ 4.22585045e-10 2.04626500e-10 6.66426505e-10] [-3.88504270e-10 2.63656134e-10 6.66426505e-10] [-3.40807749e-11 -4.68282634e-10 6.66426505e-10] [-3.40807749e-11 4.68282634e-10 -6.66426505e-10] [ 4.22585045e-10 -2.04626500e-10 -6.66426505e-10] [-3.88504270e-10 -2.63656134e-10 -6.66426505e-10] [-1.39597966e-09 -6.46284309e-10 -1.16481447e-09] [ 1.25768846e-09 -8.85811695e-10 -1.16481447e-09] [ 1.38291201e-10 1.53209600e-09 -1.16481447e-09] [ 1.38291201e-10 -1.53209600e-09 1.16481447e-09] [-1.39597966e-09 6.46284309e-10 1.16481447e-09] [ 1.25768846e-09 8.85811695e-10 1.16481447e-09] [-1.39597966e-09 -6.46284309e-10 -1.16481447e-09] [ 1.25768846e-09 -8.85811695e-10 -1.16481447e-09] [ 1.38291201e-10 1.53209600e-09 -1.16481447e-09] [ 1.38291201e-10 -1.53209600e-09 1.16481447e-09] [-1.39597966e-09 6.46284309e-10 1.16481447e-09] [ 1.25768846e-09 8.85811695e-10 1.16481447e-09] [-1.39597966e-09 -6.46284309e-10 -1.16481447e-09] [ 1.25768846e-09 -8.85811695e-10 -1.16481447e-09] [ 1.38291201e-10 1.53209600e-09 -1.16481447e-09] [ 1.38291201e-10 -1.53209600e-09 1.16481447e-09] [-1.39597966e-09 6.46284309e-10 1.16481447e-09] [ 1.25768846e-09 8.85811695e-10 1.16481447e-09] [ 1.39597966e-09 6.46284309e-10 1.16481447e-09] [-1.25768846e-09 8.85811695e-10 1.16481447e-09] [-1.38291201e-10 -1.53209600e-09 1.16481447e-09] [-1.38291201e-10 1.53209600e-09 -1.16481447e-09] [ 1.39597966e-09 -6.46284309e-10 -1.16481447e-09] [-1.25768846e-09 -8.85811695e-10 -1.16481447e-09] [ 1.39597966e-09 6.46284309e-10 1.16481447e-09] [-1.25768846e-09 8.85811695e-10 1.16481447e-09] [-1.38291201e-10 -1.53209600e-09 1.16481447e-09] [-1.38291201e-10 1.53209600e-09 -1.16481447e-09] [ 1.39597966e-09 -6.46284309e-10 -1.16481447e-09] [-1.25768846e-09 -8.85811695e-10 -1.16481447e-09] [ 1.39597966e-09 6.46284309e-10 1.16481447e-09] [-1.25768846e-09 8.85811695e-10 1.16481447e-09] [-1.38291201e-10 -1.53209600e-09 1.16481447e-09] [-1.38291201e-10 1.53209600e-09 -1.16481447e-09] [ 1.39597966e-09 -6.46284309e-10 -1.16481447e-09] [-1.25768846e-09 -8.85811695e-10 -1.16481447e-09] [-1.43721478e-09 -1.16220899e-09 2.11501316e-10] [ 1.72510990e-09 -6.63560011e-10 2.11501316e-10] [-2.87895123e-10 1.82576900e-09 2.11501316e-10] [-2.87895123e-10 -1.82576900e-09 -2.11501316e-10] [-1.43721478e-09 1.16220899e-09 -2.11501316e-10] [ 1.72510990e-09 6.63560011e-10 -2.11501316e-10] [-1.43721478e-09 -1.16220899e-09 2.11501316e-10] [ 1.72510990e-09 -6.63560011e-10 2.11501316e-10] [-2.87895123e-10 1.82576900e-09 2.11501316e-10] [-2.87895123e-10 -1.82576900e-09 -2.11501316e-10] [-1.43721478e-09 1.16220899e-09 -2.11501316e-10] [ 1.72510990e-09 6.63560011e-10 -2.11501316e-10] [-1.43721478e-09 -1.16220899e-09 2.11501316e-10] [ 1.72510990e-09 -6.63560011e-10 2.11501316e-10] [-2.87895123e-10 1.82576900e-09 2.11501316e-10] [-2.87895123e-10 -1.82576900e-09 -2.11501316e-10] [-1.43721478e-09 1.16220899e-09 -2.11501316e-10] [ 1.72510990e-09 6.63560011e-10 -2.11501316e-10] [ 1.43721478e-09 1.16220899e-09 -2.11501316e-10] [-1.72510990e-09 6.63560011e-10 -2.11501316e-10] [ 2.87895123e-10 -1.82576900e-09 -2.11501316e-10] [ 2.87895123e-10 1.82576900e-09 2.11501316e-10] [ 1.43721478e-09 -1.16220899e-09 2.11501316e-10] [-1.72510990e-09 -6.63560011e-10 2.11501316e-10] [ 1.43721478e-09 1.16220899e-09 -2.11501316e-10] [-1.72510990e-09 6.63560011e-10 -2.11501316e-10] [ 2.87895123e-10 -1.82576900e-09 -2.11501316e-10] [ 2.87895123e-10 1.82576900e-09 2.11501316e-10] [ 1.43721478e-09 -1.16220899e-09 2.11501316e-10] [-1.72510990e-09 -6.63560011e-10 2.11501316e-10] [ 1.43721478e-09 1.16220899e-09 -2.11501316e-10] [-1.72510990e-09 6.63560011e-10 -2.11501316e-10] [ 2.87895123e-10 -1.82576900e-09 -2.11501316e-10] [ 2.87895123e-10 1.82576900e-09 2.11501316e-10] [ 1.43721478e-09 -1.16220899e-09 2.11501316e-10] [-1.72510990e-09 -6.63560011e-10 2.11501316e-10] [ 3.27269590e-11 2.87116960e-09 1.96851887e-10] [-2.50286929e-09 -1.40724242e-09 1.96851887e-10] [ 2.47014233e-09 -1.46392718e-09 1.96851887e-10] [ 2.47014233e-09 1.46392718e-09 -1.96851887e-10] [ 3.27269590e-11 -2.87116960e-09 -1.96851887e-10] [-2.50286929e-09 1.40724242e-09 -1.96851887e-10] [ 3.27269590e-11 2.87116960e-09 1.96851887e-10] [-2.50286929e-09 -1.40724242e-09 1.96851887e-10] [ 2.47014233e-09 -1.46392718e-09 1.96851887e-10] [ 2.47014233e-09 1.46392718e-09 -1.96851887e-10] [ 3.27269590e-11 -2.87116960e-09 -1.96851887e-10] [-2.50286929e-09 1.40724242e-09 -1.96851887e-10] [ 3.27269590e-11 2.87116960e-09 1.96851887e-10] [-2.50286929e-09 -1.40724242e-09 1.96851887e-10] [ 2.47014233e-09 -1.46392718e-09 1.96851887e-10] [ 2.47014233e-09 1.46392718e-09 -1.96851887e-10] [ 3.27269590e-11 -2.87116960e-09 -1.96851887e-10] [-2.50286929e-09 1.40724242e-09 -1.96851887e-10] [-3.27269590e-11 -2.87116960e-09 -1.96851887e-10] [ 2.50286929e-09 1.40724242e-09 -1.96851887e-10] [-2.47014233e-09 1.46392718e-09 -1.96851887e-10] [-2.47014233e-09 -1.46392718e-09 1.96851887e-10] [-3.27269590e-11 2.87116960e-09 1.96851887e-10] [ 2.50286929e-09 -1.40724242e-09 1.96851887e-10] [-3.27269590e-11 -2.87116960e-09 -1.96851887e-10] [ 2.50286929e-09 1.40724242e-09 -1.96851887e-10] [-2.47014233e-09 1.46392718e-09 -1.96851887e-10] [-2.47014233e-09 -1.46392718e-09 1.96851887e-10] [-3.27269590e-11 2.87116960e-09 1.96851887e-10] [ 2.50286929e-09 -1.40724242e-09 1.96851887e-10] [-3.27269590e-11 -2.87116960e-09 -1.96851887e-10] [ 2.50286929e-09 1.40724242e-09 -1.96851887e-10] [-2.47014233e-09 1.46392718e-09 -1.96851887e-10] [-2.47014233e-09 -1.46392718e-09 1.96851887e-10] [-3.27269590e-11 2.87116960e-09 1.96851887e-10] [ 2.50286929e-09 -1.40724242e-09 1.96851887e-10]] stress = [-2.45507972e-11 -2.45507972e-11 -1.10408670e-11 -6.39234709e-48 -2.20031356e-48 3.78829325e-29] energy per atom = -6.84704975044452 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0