element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:23:54 -447.158889 1.5674 BFGS: 1 17:23:54 -448.091212 1.2153 BFGS: 2 17:23:54 -449.536645 0.6856 BFGS: 3 17:23:54 -450.393478 0.7382 BFGS: 4 17:23:54 -450.914356 0.7618 BFGS: 5 17:23:54 -451.352899 0.8255 BFGS: 6 17:23:54 -451.699135 0.8780 BFGS: 7 17:23:55 -451.933963 0.8981 BFGS: 8 17:23:55 -452.090013 0.8827 BFGS: 9 17:23:55 -452.223018 0.8500 BFGS: 10 17:23:55 -452.322631 0.8164 BFGS: 11 17:23:55 -452.398378 0.7865 BFGS: 12 17:23:55 -452.460006 0.7604 BFGS: 13 17:23:55 -452.514323 0.7369 BFGS: 14 17:23:55 -452.564327 0.7151 BFGS: 15 17:23:55 -452.610916 0.6943 BFGS: 16 17:23:55 -452.654258 0.6741 BFGS: 17 17:23:55 -452.694447 0.6545 BFGS: 18 17:23:55 -452.731708 0.6353 BFGS: 19 17:23:55 -452.766397 0.6165 BFGS: 20 17:23:55 -452.798932 0.5981 BFGS: 21 17:23:56 -452.829722 0.5801 BFGS: 22 17:23:56 -452.859117 0.5625 BFGS: 23 17:23:56 -452.887399 0.5452 BFGS: 24 17:23:56 -452.914774 0.5283 BFGS: 25 17:23:56 -452.941382 0.5118 BFGS: 26 17:23:56 -452.967313 0.4957 BFGS: 27 17:23:56 -452.992613 0.4799 BFGS: 28 17:23:56 -453.017298 0.4645 BFGS: 29 17:23:56 -453.041363 0.4494 BFGS: 30 17:23:57 -453.064785 0.4347 BFGS: 31 17:23:57 -453.087530 0.4203 BFGS: 32 17:23:57 -453.109559 0.4063 BFGS: 33 17:23:57 -453.130830 0.3927 BFGS: 34 17:23:57 -453.151303 0.3794 BFGS: 35 17:23:57 -453.170937 0.3664 BFGS: 36 17:23:57 -453.189702 0.3537 BFGS: 37 17:23:57 -453.207571 0.3414 BFGS: 38 17:23:57 -453.224530 0.3295 BFGS: 39 17:23:57 -453.240575 0.3178 BFGS: 40 17:23:57 -453.255716 0.3065 BFGS: 41 17:23:57 -453.269978 0.2955 BFGS: 42 17:23:57 -453.283404 0.2849 BFGS: 43 17:23:57 -453.296054 0.2745 BFGS: 44 17:23:57 -453.308005 0.2645 BFGS: 45 17:23:57 -453.319357 0.2547 BFGS: 46 17:23:57 -453.330222 0.2453 BFGS: 47 17:23:57 -453.340728 0.2362 BFGS: 48 17:23:57 -453.351011 0.2413 BFGS: 49 17:23:57 -453.361208 0.2456 BFGS: 50 17:23:57 -453.371449 0.2492 BFGS: 51 17:23:57 -453.381852 0.2520 BFGS: 52 17:23:57 -453.392516 0.2540 BFGS: 53 17:23:57 -453.403518 0.2553 BFGS: 54 17:23:57 -453.414914 0.2558 BFGS: 55 17:23:57 -453.426739 0.2556 BFGS: 56 17:23:58 -453.439008 0.2547 BFGS: 57 17:23:58 -453.451723 0.2531 BFGS: 58 17:23:58 -453.464872 0.2508 BFGS: 59 17:23:58 -453.478434 0.2478 BFGS: 60 17:23:58 -453.492379 0.2442 BFGS: 61 17:23:58 -453.506671 0.2399 BFGS: 62 17:23:58 -453.521268 0.2349 BFGS: 63 17:23:58 -453.536122 0.2292 BFGS: 64 17:23:58 -453.551181 0.2228 BFGS: 65 17:23:58 -453.566385 0.2156 BFGS: 66 17:23:58 -453.581668 0.2076 BFGS: 67 17:23:58 -453.596956 0.1989 BFGS: 68 17:23:58 -453.612163 0.1892 BFGS: 69 17:23:58 -453.627191 0.1786 BFGS: 70 17:23:58 -453.641925 0.1671 BFGS: 71 17:23:59 -453.656229 0.1546 BFGS: 72 17:23:59 -453.669942 0.1412 BFGS: 73 17:23:59 -453.682872 0.1268 BFGS: 74 17:23:59 -453.694795 0.1115 BFGS: 75 17:23:59 -453.705465 0.0955 BFGS: 76 17:23:59 -453.714636 0.0792 BFGS: 77 17:23:59 -453.722157 0.0629 BFGS: 78 17:23:59 -453.728258 0.0725 BFGS: 79 17:23:59 -453.732973 0.0741 BFGS: 80 17:23:59 -453.739646 0.0622 BFGS: 81 17:23:59 -453.744273 0.0548 BFGS: 82 17:23:59 -453.746503 0.0639 BFGS: 83 17:23:59 -453.748160 0.0689 BFGS: 84 17:23:59 -453.750025 0.0692 BFGS: 85 17:23:59 -453.751913 0.0633 BFGS: 86 17:23:59 -453.753180 0.0544 BFGS: 87 17:24:00 -453.753982 0.0482 BFGS: 88 17:24:00 -453.755064 0.0430 BFGS: 89 17:24:00 -453.757209 0.0379 BFGS: 90 17:24:00 -453.761063 0.0405 BFGS: 91 17:24:00 -453.767094 0.0629 BFGS: 92 17:24:00 -453.774982 0.0848 BFGS: 93 17:24:00 -453.781622 0.1076 BFGS: 94 17:24:00 -453.788393 0.1301 BFGS: 95 17:24:00 -453.794899 0.1524 BFGS: 96 17:24:00 -453.800549 0.1735 BFGS: 97 17:24:00 -453.805007 0.1920 BFGS: 98 17:24:00 -453.808824 0.2062 BFGS: 99 17:24:00 -453.813550 0.2142 BFGS: 100 17:24:00 -453.820280 0.2161 BFGS: 101 17:24:00 -453.829295 0.2130 BFGS: 102 17:24:00 -453.840524 0.2058 BFGS: 103 17:24:00 -453.853826 0.1947 BFGS: 104 17:24:00 -453.869062 0.1799 BFGS: 105 17:24:00 -453.886079 0.1613 BFGS: 106 17:24:00 -453.904675 0.1380 BFGS: 107 17:24:00 -453.921798 0.1124 BFGS: 108 17:24:00 -453.934862 0.0969 BFGS: 109 17:24:00 -453.945247 0.0834 BFGS: 110 17:24:01 -453.953721 0.0710 BFGS: 111 17:24:01 -453.960715 0.0627 BFGS: 112 17:24:01 -453.966474 0.0537 BFGS: 113 17:24:01 -453.971140 0.0439 BFGS: 114 17:24:01 -453.974789 0.0360 BFGS: 115 17:24:01 -453.977459 0.0308 BFGS: 116 17:24:01 -453.979158 0.0227 BFGS: 117 17:24:01 -453.979830 0.0129 BFGS: 118 17:24:01 -453.980036 0.0103 BFGS: 119 17:24:01 -453.980232 0.0067 BFGS: 120 17:24:01 -453.980274 0.0063 BFGS: 121 17:24:01 -453.980309 0.0053 BFGS: 122 17:24:01 -453.980333 0.0034 BFGS: 123 17:24:02 -453.980346 0.0022 BFGS: 124 17:24:02 -453.980351 0.0016 BFGS: 125 17:24:02 -453.980354 0.0010 BFGS: 126 17:24:02 -453.980356 0.0009 BFGS: 127 17:24:02 -453.980357 0.0005 BFGS: 128 17:24:02 -453.980357 0.0003 BFGS: 129 17:24:02 -453.980357 0.0001 BFGS: 130 17:24:02 -453.980357 0.0001 BFGS: 131 17:24:02 -453.980357 0.0001 BFGS: 132 17:24:03 -453.980357 0.0001 BFGS: 133 17:24:03 -453.980357 0.0000 BFGS: 134 17:24:03 -453.980357 0.0000 BFGS: 135 17:24:03 -453.980357 0.0000 BFGS: 136 17:24:03 -453.980357 0.0000 BFGS: 137 17:24:03 -453.980357 0.0000 BFGS: 138 17:24:03 -453.980357 0.0000 BFGS: 139 17:24:03 -453.980357 0.0000 BFGS: 140 17:24:03 -453.980357 0.0000 BFGS: 141 17:24:03 -453.980357 0.0000 BFGS: 142 17:24:03 -453.980357 0.0000 BFGS: 143 17:24:03 -453.980357 0.0000 BFGS: 144 17:24:03 -453.980357 0.0000 BFGS: 145 17:24:03 -453.980357 0.0000 Minimization converged after 145 steps. Maximum force component: 7.974186620046678e-09 eV/Angstrom Maximum stress component: 3.11526782838259e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.99705302e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.91412098e-01 9.50403249e-01] [1.43031481e-33 8.08587902e-01 9.50403249e-01] [3.08587902e-01 5.00000000e-01 4.50403249e-01] [6.91412098e-01 5.00000000e-01 4.50403249e-01] [5.00000000e-01 6.91412098e-01 5.49596751e-01] [5.00000000e-01 3.08587902e-01 5.49596751e-01] [1.91412098e-01 9.07097669e-34 4.95967512e-02] [8.08587902e-01 0.00000000e+00 4.95967512e-02] [0.00000000e+00 1.27525702e-01 8.60545667e-01] [1.66865611e-32 8.72474298e-01 8.60545667e-01] [3.72474298e-01 5.00000000e-01 3.60545667e-01] [6.27525702e-01 5.00000000e-01 3.60545667e-01] [5.00000000e-01 6.27525702e-01 6.39454333e-01] [5.00000000e-01 3.72474298e-01 6.39454333e-01] [1.27525702e-01 0.00000000e+00 1.39454333e-01] [8.72474298e-01 9.47200934e-33 1.39454333e-01] [0.00000000e+00 3.79175119e-01 5.23016769e-01] [1.11797987e-32 6.20824881e-01 5.23016769e-01] [1.20824881e-01 5.00000000e-01 2.30167688e-02] [8.79175119e-01 5.00000000e-01 2.30167688e-02] [5.00000000e-01 8.79175119e-01 9.76983231e-01] [5.00000000e-01 1.20824881e-01 9.76983231e-01] [3.79175119e-01 0.00000000e+00 4.76983231e-01] [6.20824881e-01 0.00000000e+00 4.76983231e-01] [9.77578929e-35 2.44188912e-01 6.02725052e-01] [0.00000000e+00 7.55811088e-01 6.02725052e-01] [2.55811088e-01 5.00000000e-01 1.02725052e-01] [7.44188912e-01 5.00000000e-01 1.02725052e-01] [5.00000000e-01 7.44188912e-01 8.97274948e-01] [5.00000000e-01 2.55811088e-01 8.97274948e-01] [2.44188912e-01 0.00000000e+00 3.97274948e-01] [7.55811088e-01 5.72903791e-33 3.97274948e-01] [4.68709262e-33 3.81009171e-01 6.78992593e-01] [0.00000000e+00 6.18990829e-01 6.78992593e-01] [1.18990829e-01 5.00000000e-01 1.78992593e-01] [8.81009171e-01 5.00000000e-01 1.78992593e-01] [5.00000000e-01 8.81009171e-01 8.21007407e-01] [5.00000000e-01 1.18990829e-01 8.21007407e-01] [3.81009171e-01 0.00000000e+00 3.21007407e-01] [6.18990829e-01 0.00000000e+00 3.21007407e-01] [1.83540464e-01 3.14769950e-01 4.72931598e-01] [8.16459536e-01 6.85230050e-01 4.72931598e-01] [1.85230050e-01 6.83540464e-01 9.72931598e-01] [8.14769950e-01 3.16459536e-01 9.72931598e-01] [3.16459536e-01 8.14769950e-01 2.70684018e-02] [6.83540464e-01 1.85230050e-01 2.70684018e-02] [3.14769950e-01 1.83540464e-01 5.27068402e-01] [6.85230050e-01 8.16459536e-01 5.27068402e-01] [3.16459536e-01 1.85230050e-01 2.70684018e-02] [6.83540464e-01 8.14769950e-01 2.70684018e-02] [3.14769950e-01 8.16459536e-01 5.27068402e-01] [6.85230050e-01 1.83540464e-01 5.27068402e-01] [1.83540464e-01 6.85230050e-01 4.72931598e-01] [8.16459536e-01 3.14769950e-01 4.72931598e-01] [1.85230050e-01 3.16459536e-01 9.72931598e-01] [8.14769950e-01 6.83540464e-01 9.72931598e-01] [2.04856858e-01 1.21168930e-01 6.05984331e-01] [7.95143142e-01 8.78831070e-01 6.05984331e-01] [3.78831070e-01 7.04856858e-01 1.05984331e-01] [6.21168930e-01 2.95143142e-01 1.05984331e-01] [2.95143142e-01 6.21168930e-01 8.94015669e-01] [7.04856858e-01 3.78831070e-01 8.94015669e-01] [1.21168930e-01 2.04856858e-01 3.94015669e-01] [8.78831070e-01 7.95143142e-01 3.94015669e-01] [2.95143142e-01 3.78831070e-01 8.94015669e-01] [7.04856858e-01 6.21168930e-01 8.94015669e-01] [1.21168930e-01 7.95143142e-01 3.94015669e-01] [8.78831070e-01 2.04856858e-01 3.94015669e-01] [2.04856858e-01 8.78831070e-01 6.05984331e-01] [7.95143142e-01 1.21168930e-01 6.05984331e-01] [3.78831070e-01 2.95143142e-01 1.05984331e-01] [6.21168930e-01 7.04856858e-01 1.05984331e-01] [3.43422722e-01 2.15305941e-01 6.77411432e-01] [6.56577278e-01 7.84694059e-01 6.77411432e-01] [2.84694059e-01 8.43422722e-01 1.77411432e-01] [7.15305941e-01 1.56577278e-01 1.77411432e-01] [1.56577278e-01 7.15305941e-01 8.22588568e-01] [8.43422722e-01 2.84694059e-01 8.22588568e-01] [2.15305941e-01 3.43422722e-01 3.22588568e-01] [7.84694059e-01 6.56577278e-01 3.22588568e-01] [1.56577278e-01 2.84694059e-01 8.22588568e-01] [8.43422722e-01 7.15305941e-01 8.22588568e-01] [2.15305941e-01 6.56577278e-01 3.22588568e-01] [7.84694059e-01 3.43422722e-01 3.22588568e-01] [3.43422722e-01 7.84694059e-01 6.77411432e-01] [6.56577278e-01 2.15305941e-01 6.77411432e-01] [2.84694059e-01 1.56577278e-01 1.77411432e-01] [7.15305941e-01 8.43422722e-01 1.77411432e-01] [2.01572614e-01 3.72165764e-01 7.30376333e-01] [7.98427386e-01 6.27834236e-01 7.30376333e-01] [1.27834236e-01 7.01572614e-01 2.30376333e-01] [8.72165764e-01 2.98427386e-01 2.30376333e-01] [2.98427386e-01 8.72165764e-01 7.69623667e-01] [7.01572614e-01 1.27834236e-01 7.69623667e-01] [3.72165764e-01 2.01572614e-01 2.69623667e-01] [6.27834236e-01 7.98427386e-01 2.69623667e-01] [2.98427386e-01 1.27834236e-01 7.69623667e-01] [7.01572614e-01 8.72165764e-01 7.69623667e-01] [3.72165764e-01 7.98427386e-01 2.69623667e-01] [6.27834236e-01 2.01572614e-01 2.69623667e-01] [2.01572614e-01 6.27834236e-01 7.30376333e-01] [7.98427386e-01 3.72165764e-01 7.30376333e-01] [1.27834236e-01 2.98427386e-01 2.30376333e-01] [8.72165764e-01 7.01572614e-01 2.30376333e-01]] cellpar = Cell([[10.085096183317724, 3.719780919019976e-36, -2.3210043480814106e-36], [1.3906471784582073e-36, 10.085096183317708, 7.65962660903129e-18], [-1.5103655571434755e-38, 1.7408011968904513e-17, 25.281484031843156]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.28526247e-69 -3.10771020e-32 -2.36030468e-50] [ 4.97233632e-31 3.45331582e-09 -2.22093995e-09] [-1.98893453e-30 -3.45331582e-09 -2.22093995e-09] [-3.45331582e-09 -1.52877016e-27 -2.22093995e-09] [ 3.45331582e-09 -1.52877016e-27 -2.22093995e-09] [ 1.49170089e-30 3.45331582e-09 2.22093995e-09] [ 1.49170089e-30 -3.45331582e-09 2.22093995e-09] [ 3.45331582e-09 1.52926739e-27 2.22093995e-09] [-3.45331582e-09 1.52926739e-27 2.22093995e-09] [-4.97233632e-31 2.12660278e-09 -1.81864948e-09] [-6.21542039e-32 -2.12660278e-09 -1.81864948e-09] [-2.12660278e-09 -1.25263612e-27 -1.81864948e-09] [ 2.12660278e-09 -1.25213888e-27 -1.81864948e-09] [ 2.92153558e-46 2.12660278e-09 1.81864948e-09] [-2.94326552e-46 -2.12660278e-09 1.81864948e-09] [ 2.12660278e-09 1.25226319e-27 1.81864948e-09] [-2.12660278e-09 1.25201457e-27 1.81864948e-09] [-8.13294063e-46 -5.91214183e-09 -3.24554089e-09] [ 8.17171963e-46 5.91214183e-09 -3.24554089e-09] [ 5.91214183e-09 -2.23427722e-27 -3.24554089e-09] [-5.91214183e-09 -2.23427722e-27 -3.24554089e-09] [-8.17171963e-46 -5.91214183e-09 3.24554089e-09] [ 8.13294063e-46 5.91214183e-09 3.24554089e-09] [-5.91214183e-09 2.23527169e-27 3.24554089e-09] [ 5.91214183e-09 2.23427722e-27 3.24554089e-09] [-4.52163293e-46 -3.28141680e-09 -5.28249479e-10] [ 4.52794466e-46 3.28141680e-09 -5.28249479e-10] [ 3.28141680e-09 -3.63890886e-28 -5.28249479e-10] [-3.28141680e-09 -3.64325966e-28 -5.28249479e-10] [ 3.88463775e-31 -3.28141680e-09 5.28249479e-10] [-6.21542039e-32 3.28141680e-09 5.28249479e-10] [-3.28141680e-09 3.63984118e-28 5.28249479e-10] [ 3.28141680e-09 3.63984118e-28 5.28249479e-10] [ 4.97233632e-31 7.97418662e-09 4.11716338e-09] [-1.10203076e-45 -7.97418662e-09 4.11716338e-09] [-7.97418662e-09 2.83395103e-27 4.11716338e-09] [ 7.97418662e-09 2.83544273e-27 4.11716338e-09] [-7.45850447e-31 7.97418662e-09 -4.11716338e-09] [-1.09711141e-45 -7.97418662e-09 -4.11716338e-09] [ 7.97418662e-09 -2.83444827e-27 -4.11716338e-09] [-7.97418662e-09 -2.83494550e-27 -4.11716338e-09] [-6.45681596e-10 -4.21422020e-09 2.93757165e-11] [ 6.45681596e-10 4.21422020e-09 2.93757165e-11] [ 4.21422020e-09 -6.45681596e-10 2.93757165e-11] [-4.21422020e-09 6.45681596e-10 2.93757165e-11] [ 6.45681596e-10 -4.21422020e-09 -2.93757165e-11] [-6.45681596e-10 4.21422020e-09 -2.93757165e-11] [-4.21422020e-09 -6.45681596e-10 -2.93757165e-11] [ 4.21422020e-09 6.45681596e-10 -2.93757165e-11] [ 6.45681596e-10 4.21422020e-09 -2.93757165e-11] [-6.45681596e-10 -4.21422020e-09 -2.93757165e-11] [-4.21422020e-09 6.45681596e-10 -2.93757165e-11] [ 4.21422020e-09 -6.45681596e-10 -2.93757165e-11] [-6.45681596e-10 4.21422020e-09 2.93757165e-11] [ 6.45681596e-10 -4.21422020e-09 2.93757165e-11] [ 4.21422020e-09 6.45681596e-10 2.93757165e-11] [-4.21422020e-09 -6.45681596e-10 2.93757165e-11] [ 2.50134457e-09 2.33750296e-09 -4.01638062e-09] [-2.50134457e-09 -2.33750296e-09 -4.01638062e-09] [-2.33750296e-09 2.50134457e-09 -4.01638062e-09] [ 2.33750296e-09 -2.50134457e-09 -4.01638062e-09] [-2.50134457e-09 2.33750296e-09 4.01638062e-09] [ 2.50134457e-09 -2.33750296e-09 4.01638062e-09] [ 2.33750296e-09 2.50134457e-09 4.01638062e-09] [-2.33750296e-09 -2.50134457e-09 4.01638062e-09] [-2.50134457e-09 -2.33750296e-09 4.01638062e-09] [ 2.50134457e-09 2.33750296e-09 4.01638062e-09] [ 2.33750296e-09 -2.50134457e-09 4.01638062e-09] [-2.33750296e-09 2.50134457e-09 4.01638062e-09] [ 2.50134457e-09 -2.33750296e-09 -4.01638062e-09] [-2.50134457e-09 2.33750296e-09 -4.01638062e-09] [-2.33750296e-09 -2.50134457e-09 -4.01638062e-09] [ 2.33750296e-09 2.50134457e-09 -4.01638062e-09] [ 8.42100139e-10 1.33671403e-09 2.46231543e-09] [-8.42100139e-10 -1.33671403e-09 2.46231543e-09] [-1.33671403e-09 8.42100139e-10 2.46231543e-09] [ 1.33671403e-09 -8.42100139e-10 2.46231543e-09] [-8.42100139e-10 1.33671403e-09 -2.46231543e-09] [ 8.42100139e-10 -1.33671403e-09 -2.46231543e-09] [ 1.33671403e-09 8.42100139e-10 -2.46231543e-09] [-1.33671403e-09 -8.42100139e-10 -2.46231543e-09] [-8.42100139e-10 -1.33671403e-09 -2.46231543e-09] [ 8.42100139e-10 1.33671403e-09 -2.46231543e-09] [ 1.33671403e-09 -8.42100139e-10 -2.46231543e-09] [-1.33671403e-09 8.42100139e-10 -2.46231543e-09] [ 8.42100139e-10 -1.33671403e-09 2.46231543e-09] [-8.42100139e-10 1.33671403e-09 2.46231543e-09] [-1.33671403e-09 -8.42100139e-10 2.46231543e-09] [ 1.33671403e-09 8.42100139e-10 2.46231543e-09] [ 4.76110737e-10 -1.41656134e-09 3.34408563e-10] [-4.76110737e-10 1.41656134e-09 3.34408563e-10] [ 1.41656134e-09 4.76110737e-10 3.34408563e-10] [-1.41656134e-09 -4.76110737e-10 3.34408563e-10] [-4.76110737e-10 -1.41656134e-09 -3.34408563e-10] [ 4.76110737e-10 1.41656134e-09 -3.34408563e-10] [-1.41656134e-09 4.76110737e-10 -3.34408563e-10] [ 1.41656134e-09 -4.76110737e-10 -3.34408563e-10] [-4.76110737e-10 1.41656134e-09 -3.34408563e-10] [ 4.76110737e-10 -1.41656134e-09 -3.34408563e-10] [-1.41656134e-09 -4.76110737e-10 -3.34408563e-10] [ 1.41656134e-09 4.76110737e-10 -3.34408563e-10] [ 4.76110737e-10 1.41656134e-09 3.34408563e-10] [-4.76110737e-10 -1.41656134e-09 3.34408563e-10] [ 1.41656134e-09 -4.76110737e-10 3.34408563e-10] [-1.41656134e-09 4.76110737e-10 3.34408563e-10]] stress = [ 3.11526783e-11 3.11526783e-11 -6.42020121e-12 2.10410746e-27 1.54699115e-33 -2.58796492e-49] energy per atom = -4.282833558825474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0