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 15:12:40 -1224.487007 3.454116 BFGS: 1 15:12:40 -1230.389467 1.502924 BFGS: 2 15:12:40 -1231.599840 0.679938 BFGS: 3 15:12:40 -1231.806249 0.566134 BFGS: 4 15:12:41 -1231.955221 0.245403 BFGS: 5 15:12:41 -1232.050780 0.225076 BFGS: 6 15:12:41 -1232.135051 0.246555 BFGS: 7 15:12:41 -1232.167283 0.170156 BFGS: 8 15:12:41 -1232.185785 0.172196 BFGS: 9 15:12:42 -1232.200173 0.163727 BFGS: 10 15:12:42 -1232.213992 0.151801 BFGS: 11 15:12:43 -1232.227042 0.141810 BFGS: 12 15:12:44 -1232.240333 0.136955 BFGS: 13 15:12:45 -1232.250629 0.139497 BFGS: 14 15:12:45 -1232.255613 0.145504 BFGS: 15 15:12:46 -1232.257656 0.149067 BFGS: 16 15:12:47 -1232.259668 0.150638 BFGS: 17 15:12:47 -1232.263821 0.150376 BFGS: 18 15:12:48 -1232.272397 0.145520 BFGS: 19 15:12:49 -1232.281378 0.138857 BFGS: 20 15:12:50 -1232.291097 0.148209 BFGS: 21 15:12:50 -1232.301301 0.153846 BFGS: 22 15:12:51 -1232.311750 0.155648 BFGS: 23 15:12:52 -1232.322278 0.155076 BFGS: 24 15:12:53 -1232.332773 0.152951 BFGS: 25 15:12:54 -1232.343159 0.149745 BFGS: 26 15:12:54 -1232.353380 0.145740 BFGS: 27 15:12:55 -1232.363393 0.141108 BFGS: 28 15:12:56 -1232.373161 0.135959 BFGS: 29 15:12:57 -1232.382647 0.130369 BFGS: 30 15:12:58 -1232.391818 0.124388 BFGS: 31 15:12:59 -1232.400642 0.118053 BFGS: 32 15:12:59 -1232.409085 0.111394 BFGS: 33 15:13:00 -1232.417115 0.104432 BFGS: 34 15:13:01 -1232.424698 0.097184 BFGS: 35 15:13:01 -1232.431801 0.089663 BFGS: 36 15:13:02 -1232.438391 0.081878 BFGS: 37 15:13:03 -1232.444436 0.073836 BFGS: 38 15:13:04 -1232.449902 0.065537 BFGS: 39 15:13:05 -1232.454756 0.056981 BFGS: 40 15:13:05 -1232.458962 0.048159 BFGS: 41 15:13:06 -1232.462486 0.039055 BFGS: 42 15:13:07 -1232.465287 0.029638 BFGS: 43 15:13:08 -1232.467321 0.019853 BFGS: 44 15:13:09 -1232.468532 0.011746 BFGS: 45 15:13:10 -1232.468854 0.005785 BFGS: 46 15:13:11 -1232.468886 0.004525 BFGS: 47 15:13:11 -1232.468953 0.000580 BFGS: 48 15:13:12 -1232.468954 0.000422 BFGS: 49 15:13:13 -1232.468954 0.000306 BFGS: 50 15:13:14 -1232.468955 0.000240 BFGS: 51 15:13:15 -1232.468955 0.000200 BFGS: 52 15:13:16 -1232.468955 0.000106 BFGS: 53 15:13:16 -1232.468955 0.000055 BFGS: 54 15:13:17 -1232.468955 0.000025 BFGS: 55 15:13:18 -1232.468955 0.000010 BFGS: 56 15:13:19 -1232.468955 0.000004 BFGS: 57 15:13:19 -1232.468955 0.000001 BFGS: 58 15:13:20 -1232.468955 0.000000 BFGS: 59 15:13:21 -1232.468955 0.000000 BFGS: 60 15:13:21 -1232.468955 0.000000 BFGS: 61 15:13:22 -1232.468955 0.000000 Minimization converged after 61 steps. Maximum force component: 2.871164677024504e-09 eV/Angstrom Maximum stress component: 2.4552101070694038e-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([[9.131492137809603, 7.999980367937018e-18, -5.143030846882178e-38], [-4.565746068904802, 7.908104165800978, 1.3653331862579359e-38], [-3.7726405341068886e-38, 6.210678241997202e-38, 26.30847773358089]]) forces = [[-4.49948055e-10 2.59777631e-10 8.90048763e-10] [-1.27110475e-26 -5.19555262e-10 8.90048763e-10] [ 4.49948055e-10 2.59777631e-10 8.90048763e-10] [ 4.49948055e-10 -2.59777631e-10 -8.90048763e-10] [-4.49948055e-10 -2.59777631e-10 -8.90048763e-10] [-9.79986256e-26 5.19555262e-10 -8.90048763e-10] [-4.49948055e-10 2.59777631e-10 8.90048763e-10] [ 1.57009510e-25 -5.19555262e-10 8.90048763e-10] [ 4.49948055e-10 2.59777631e-10 8.90048763e-10] [ 4.49948055e-10 -2.59777631e-10 -8.90048763e-10] [-4.49948055e-10 -2.59777631e-10 -8.90048763e-10] [ 1.27110475e-26 5.19555262e-10 -8.90048763e-10] [-4.49948055e-10 2.59777631e-10 8.90048763e-10] [-6.44098358e-26 -5.19555262e-10 8.90048763e-10] [ 4.49948055e-10 2.59777631e-10 8.90048763e-10] [ 4.49948055e-10 -2.59777631e-10 -8.90048763e-10] [-4.49948055e-10 -2.59777631e-10 -8.90048763e-10] [-1.91314564e-27 5.19555262e-10 -8.90048763e-10] [-1.38236646e-09 7.98109650e-10 1.14541006e-10] [-3.80774291e-26 -1.59621930e-09 1.14541006e-10] [ 1.38236646e-09 7.98109650e-10 1.14541006e-10] [ 1.38236646e-09 -7.98109650e-10 -1.14541006e-10] [-1.38236646e-09 -7.98109650e-10 -1.14541006e-10] [ 3.80774291e-26 1.59621930e-09 -1.14541006e-10] [-1.38236646e-09 7.98109650e-10 1.14541006e-10] [-1.26850813e-25 -1.59621930e-09 1.14541006e-10] [ 1.38236646e-09 7.98109650e-10 1.14541006e-10] [ 1.38236646e-09 -7.98109650e-10 -1.14541006e-10] [-1.38236646e-09 -7.98109650e-10 -1.14541006e-10] [ 1.56099199e-25 1.59621930e-09 -1.14541006e-10] [-1.38236646e-09 7.98109650e-10 1.14541006e-10] [-3.80774291e-26 -1.59621930e-09 1.14541006e-10] [ 1.38236646e-09 7.98109650e-10 1.14541006e-10] [ 1.38236646e-09 -7.98109650e-10 -1.14541006e-10] [-1.38236646e-09 -7.98109650e-10 -1.14541006e-10] [ 1.41475006e-25 1.59621930e-09 -1.14541006e-10] [-4.22518853e-10 -2.04627885e-10 -6.66360653e-10] [ 3.88472373e-10 -2.63598118e-10 -6.66360653e-10] [ 3.40464804e-11 4.68226003e-10 -6.66360653e-10] [ 3.40464804e-11 -4.68226003e-10 6.66360653e-10] [-4.22518853e-10 2.04627885e-10 6.66360653e-10] [ 3.88472373e-10 2.63598118e-10 6.66360653e-10] [-4.22518853e-10 -2.04627885e-10 -6.66360653e-10] [ 3.88472373e-10 -2.63598118e-10 -6.66360653e-10] [ 3.40464804e-11 4.68226003e-10 -6.66360653e-10] [ 3.40464804e-11 -4.68226003e-10 6.66360653e-10] [-4.22518853e-10 2.04627885e-10 6.66360653e-10] [ 3.88472373e-10 2.63598118e-10 6.66360653e-10] [-4.22518853e-10 -2.04627885e-10 -6.66360653e-10] [ 3.88472373e-10 -2.63598118e-10 -6.66360653e-10] [ 3.40464804e-11 4.68226003e-10 -6.66360653e-10] [ 3.40464804e-11 -4.68226003e-10 6.66360653e-10] [-4.22518853e-10 2.04627885e-10 6.66360653e-10] [ 3.88472373e-10 2.63598118e-10 6.66360653e-10] [ 4.22518853e-10 2.04627885e-10 6.66360653e-10] [-3.88472373e-10 2.63598118e-10 6.66360653e-10] [-3.40464804e-11 -4.68226003e-10 6.66360653e-10] [-3.40464804e-11 4.68226003e-10 -6.66360653e-10] [ 4.22518853e-10 -2.04627885e-10 -6.66360653e-10] [-3.88472373e-10 -2.63598118e-10 -6.66360653e-10] [ 4.22518853e-10 2.04627885e-10 6.66360653e-10] [-3.88472373e-10 2.63598118e-10 6.66360653e-10] [-3.40464804e-11 -4.68226003e-10 6.66360653e-10] [-3.40464804e-11 4.68226003e-10 -6.66360653e-10] [ 4.22518853e-10 -2.04627885e-10 -6.66360653e-10] [-3.88472373e-10 -2.63598118e-10 -6.66360653e-10] [ 4.22518853e-10 2.04627885e-10 6.66360653e-10] [-3.88472373e-10 2.63598118e-10 6.66360653e-10] [-3.40464804e-11 -4.68226003e-10 6.66360653e-10] [-3.40464804e-11 4.68226003e-10 -6.66360653e-10] [ 4.22518853e-10 -2.04627885e-10 -6.66360653e-10] [-3.88472373e-10 -2.63598118e-10 -6.66360653e-10] [-1.39600877e-09 -6.46295167e-10 -1.16490726e-09] [ 1.25771242e-09 -8.85831479e-10 -1.16490726e-09] [ 1.38296354e-10 1.53212665e-09 -1.16490726e-09] [ 1.38296354e-10 -1.53212665e-09 1.16490726e-09] [-1.39600877e-09 6.46295167e-10 1.16490726e-09] [ 1.25771242e-09 8.85831479e-10 1.16490726e-09] [-1.39600877e-09 -6.46295167e-10 -1.16490726e-09] [ 1.25771242e-09 -8.85831479e-10 -1.16490726e-09] [ 1.38296354e-10 1.53212665e-09 -1.16490726e-09] [ 1.38296354e-10 -1.53212665e-09 1.16490726e-09] [-1.39600877e-09 6.46295167e-10 1.16490726e-09] [ 1.25771242e-09 8.85831479e-10 1.16490726e-09] [-1.39600877e-09 -6.46295167e-10 -1.16490726e-09] [ 1.25771242e-09 -8.85831479e-10 -1.16490726e-09] [ 1.38296354e-10 1.53212665e-09 -1.16490726e-09] [ 1.38296354e-10 -1.53212665e-09 1.16490726e-09] [-1.39600877e-09 6.46295167e-10 1.16490726e-09] [ 1.25771242e-09 8.85831479e-10 1.16490726e-09] [ 1.39600877e-09 6.46295167e-10 1.16490726e-09] [-1.25771242e-09 8.85831479e-10 1.16490726e-09] [-1.38296354e-10 -1.53212665e-09 1.16490726e-09] [-1.38296354e-10 1.53212665e-09 -1.16490726e-09] [ 1.39600877e-09 -6.46295167e-10 -1.16490726e-09] [-1.25771242e-09 -8.85831479e-10 -1.16490726e-09] [ 1.39600877e-09 6.46295167e-10 1.16490726e-09] [-1.25771242e-09 8.85831479e-10 1.16490726e-09] [-1.38296354e-10 -1.53212665e-09 1.16490726e-09] [-1.38296354e-10 1.53212665e-09 -1.16490726e-09] [ 1.39600877e-09 -6.46295167e-10 -1.16490726e-09] [-1.25771242e-09 -8.85831479e-10 -1.16490726e-09] [ 1.39600877e-09 6.46295167e-10 1.16490726e-09] [-1.25771242e-09 8.85831479e-10 1.16490726e-09] [-1.38296354e-10 -1.53212665e-09 1.16490726e-09] [-1.38296354e-10 1.53212665e-09 -1.16490726e-09] [ 1.39600877e-09 -6.46295167e-10 -1.16490726e-09] [-1.25771242e-09 -8.85831479e-10 -1.16490726e-09] [-1.43716841e-09 -1.16221395e-09 2.11612959e-10] [ 1.72509101e-09 -6.63517379e-10 2.11612959e-10] [-2.87922597e-10 1.82573133e-09 2.11612959e-10] [-2.87922597e-10 -1.82573133e-09 -2.11612959e-10] [-1.43716841e-09 1.16221395e-09 -2.11612959e-10] [ 1.72509101e-09 6.63517379e-10 -2.11612959e-10] [-1.43716841e-09 -1.16221395e-09 2.11612959e-10] [ 1.72509101e-09 -6.63517379e-10 2.11612959e-10] [-2.87922597e-10 1.82573133e-09 2.11612959e-10] [-2.87922597e-10 -1.82573133e-09 -2.11612959e-10] [-1.43716841e-09 1.16221395e-09 -2.11612959e-10] [ 1.72509101e-09 6.63517379e-10 -2.11612959e-10] [-1.43716841e-09 -1.16221395e-09 2.11612959e-10] [ 1.72509101e-09 -6.63517379e-10 2.11612959e-10] [-2.87922597e-10 1.82573133e-09 2.11612959e-10] [-2.87922597e-10 -1.82573133e-09 -2.11612959e-10] [-1.43716841e-09 1.16221395e-09 -2.11612959e-10] [ 1.72509101e-09 6.63517379e-10 -2.11612959e-10] [ 1.43716841e-09 1.16221395e-09 -2.11612959e-10] [-1.72509101e-09 6.63517379e-10 -2.11612959e-10] [ 2.87922597e-10 -1.82573133e-09 -2.11612959e-10] [ 2.87922597e-10 1.82573133e-09 2.11612959e-10] [ 1.43716841e-09 -1.16221395e-09 2.11612959e-10] [-1.72509101e-09 -6.63517379e-10 2.11612959e-10] [ 1.43716841e-09 1.16221395e-09 -2.11612959e-10] [-1.72509101e-09 6.63517379e-10 -2.11612959e-10] [ 2.87922597e-10 -1.82573133e-09 -2.11612959e-10] [ 2.87922597e-10 1.82573133e-09 2.11612959e-10] [ 1.43716841e-09 -1.16221395e-09 2.11612959e-10] [-1.72509101e-09 -6.63517379e-10 2.11612959e-10] [ 1.43716841e-09 1.16221395e-09 -2.11612959e-10] [-1.72509101e-09 6.63517379e-10 -2.11612959e-10] [ 2.87922597e-10 -1.82573133e-09 -2.11612959e-10] [ 2.87922597e-10 1.82573133e-09 2.11612959e-10] [ 1.43716841e-09 -1.16221395e-09 2.11612959e-10] [-1.72509101e-09 -6.63517379e-10 2.11612959e-10] [ 3.27360343e-11 2.87116468e-09 1.96830379e-10] [-2.50286957e-09 -1.40723210e-09 1.96830379e-10] [ 2.47013353e-09 -1.46393258e-09 1.96830379e-10] [ 2.47013353e-09 1.46393258e-09 -1.96830379e-10] [ 3.27360343e-11 -2.87116468e-09 -1.96830379e-10] [-2.50286957e-09 1.40723210e-09 -1.96830379e-10] [ 3.27360343e-11 2.87116468e-09 1.96830379e-10] [-2.50286957e-09 -1.40723210e-09 1.96830379e-10] [ 2.47013353e-09 -1.46393258e-09 1.96830379e-10] [ 2.47013353e-09 1.46393258e-09 -1.96830379e-10] [ 3.27360343e-11 -2.87116468e-09 -1.96830379e-10] [-2.50286957e-09 1.40723210e-09 -1.96830379e-10] [ 3.27360343e-11 2.87116468e-09 1.96830379e-10] [-2.50286957e-09 -1.40723210e-09 1.96830379e-10] [ 2.47013353e-09 -1.46393258e-09 1.96830379e-10] [ 2.47013353e-09 1.46393258e-09 -1.96830379e-10] [ 3.27360343e-11 -2.87116468e-09 -1.96830379e-10] [-2.50286957e-09 1.40723210e-09 -1.96830379e-10] [-3.27360343e-11 -2.87116468e-09 -1.96830379e-10] [ 2.50286957e-09 1.40723210e-09 -1.96830379e-10] [-2.47013353e-09 1.46393258e-09 -1.96830379e-10] [-2.47013353e-09 -1.46393258e-09 1.96830379e-10] [-3.27360343e-11 2.87116468e-09 1.96830379e-10] [ 2.50286957e-09 -1.40723210e-09 1.96830379e-10] [-3.27360343e-11 -2.87116468e-09 -1.96830379e-10] [ 2.50286957e-09 1.40723210e-09 -1.96830379e-10] [-2.47013353e-09 1.46393258e-09 -1.96830379e-10] [-2.47013353e-09 -1.46393258e-09 1.96830379e-10] [-3.27360343e-11 2.87116468e-09 1.96830379e-10] [ 2.50286957e-09 -1.40723210e-09 1.96830379e-10] [-3.27360343e-11 -2.87116468e-09 -1.96830379e-10] [ 2.50286957e-09 1.40723210e-09 -1.96830379e-10] [-2.47013353e-09 1.46393258e-09 -1.96830379e-10] [-2.47013353e-09 -1.46393258e-09 1.96830379e-10] [-3.27360343e-11 2.87116468e-09 1.96830379e-10] [ 2.50286957e-09 -1.40723210e-09 1.96830379e-10]] stress = [-2.45521011e-11 -2.45521011e-11 -1.10411662e-11 -6.20989305e-48 -2.26280814e-48 -1.07937273e-26] energy per atom = -6.847049750444516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0