element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 15:14:17 -730.097283 1.072256 BFGS: 1 15:14:18 -730.484709 0.582579 BFGS: 2 15:14:18 -730.651949 0.337149 BFGS: 3 15:14:18 -730.728954 0.281055 BFGS: 4 15:14:18 -730.775618 0.245154 BFGS: 5 15:14:18 -730.794420 0.243102 BFGS: 6 15:14:19 -730.815329 0.246762 BFGS: 7 15:14:19 -730.836444 0.251773 BFGS: 8 15:14:19 -730.860100 0.256838 BFGS: 9 15:14:19 -730.889257 0.262223 BFGS: 10 15:14:19 -730.923204 0.268652 BFGS: 11 15:14:20 -730.957997 0.275998 BFGS: 12 15:14:20 -730.992623 0.284231 BFGS: 13 15:14:20 -731.025693 0.293136 BFGS: 14 15:14:20 -731.056248 0.302429 BFGS: 15 15:14:20 -731.083844 0.311805 BFGS: 16 15:14:20 -731.108464 0.320938 BFGS: 17 15:14:21 -731.130389 0.329471 BFGS: 18 15:14:21 -731.150094 0.337019 BFGS: 19 15:14:21 -731.168152 0.343100 BFGS: 20 15:14:21 -731.185166 0.347314 BFGS: 21 15:14:21 -731.201663 0.349330 BFGS: 22 15:14:21 -731.218023 0.348889 BFGS: 23 15:14:22 -731.234479 0.345907 BFGS: 24 15:14:22 -731.250911 0.340690 BFGS: 25 15:14:22 -731.267354 0.333395 BFGS: 26 15:14:22 -731.283751 0.324372 BFGS: 27 15:14:22 -731.300049 0.314060 BFGS: 28 15:14:23 -731.316231 0.302898 BFGS: 29 15:14:23 -731.332316 0.291193 BFGS: 30 15:14:23 -731.348293 0.279165 BFGS: 31 15:14:23 -731.364253 0.266955 BFGS: 32 15:14:23 -731.380172 0.258107 BFGS: 33 15:14:24 -731.396045 0.255875 BFGS: 34 15:14:24 -731.411872 0.250974 BFGS: 35 15:14:24 -731.427632 0.243991 BFGS: 36 15:14:24 -731.443390 0.235210 BFGS: 37 15:14:24 -731.459144 0.224974 BFGS: 38 15:14:25 -731.474861 0.213621 BFGS: 39 15:14:25 -731.490518 0.201424 BFGS: 40 15:14:25 -731.506100 0.188605 BFGS: 41 15:14:25 -731.521595 0.176368 BFGS: 42 15:14:25 -731.536982 0.171230 BFGS: 43 15:14:26 -731.552447 0.165312 BFGS: 44 15:14:26 -731.568189 0.158409 BFGS: 45 15:14:26 -731.584062 0.155977 BFGS: 46 15:14:26 -731.599948 0.160566 BFGS: 47 15:14:26 -731.615731 0.164593 BFGS: 48 15:14:27 -731.631319 0.168035 BFGS: 49 15:14:27 -731.646948 0.170839 BFGS: 50 15:14:27 -731.662524 0.173045 BFGS: 51 15:14:27 -731.677903 0.174627 BFGS: 52 15:14:27 -731.693002 0.175529 BFGS: 53 15:14:28 -731.707771 0.175694 BFGS: 54 15:14:28 -731.722182 0.175061 BFGS: 55 15:14:28 -731.736264 0.173547 BFGS: 56 15:14:28 -731.749961 0.171121 BFGS: 57 15:14:28 -731.763232 0.167696 BFGS: 58 15:14:29 -731.776050 0.163162 BFGS: 59 15:14:29 -731.788409 0.157383 BFGS: 60 15:14:29 -731.800313 0.150183 BFGS: 61 15:14:29 -731.811801 0.141279 BFGS: 62 15:14:29 -731.823000 0.143828 BFGS: 63 15:14:30 -731.834031 0.152195 BFGS: 64 15:14:30 -731.844973 0.158160 BFGS: 65 15:14:30 -731.856176 0.160186 BFGS: 66 15:14:30 -731.868445 0.153967 BFGS: 67 15:14:30 -731.880063 0.150958 BFGS: 68 15:14:30 -731.890748 0.148275 BFGS: 69 15:14:31 -731.899545 0.141216 BFGS: 70 15:14:31 -731.904400 0.132759 BFGS: 71 15:14:31 -731.906842 0.126187 BFGS: 72 15:14:31 -731.910804 0.113440 BFGS: 73 15:14:31 -731.916490 0.093610 BFGS: 74 15:14:32 -731.921377 0.090426 BFGS: 75 15:14:32 -731.925728 0.088860 BFGS: 76 15:14:32 -731.929488 0.079035 BFGS: 77 15:14:32 -731.932529 0.082161 BFGS: 78 15:14:32 -731.934697 0.086335 BFGS: 79 15:14:33 -731.936848 0.089011 BFGS: 80 15:14:33 -731.940518 0.090840 BFGS: 81 15:14:33 -731.944118 0.089122 BFGS: 82 15:14:33 -731.948040 0.083939 BFGS: 83 15:14:33 -731.952030 0.076313 BFGS: 84 15:14:33 -731.955507 0.069625 BFGS: 85 15:14:34 -731.958405 0.064976 BFGS: 86 15:14:34 -731.960402 0.063213 BFGS: 87 15:14:34 -731.962253 0.063030 BFGS: 88 15:14:34 -731.964112 0.063473 BFGS: 89 15:14:34 -731.965482 0.063344 BFGS: 90 15:14:35 -731.966461 0.062065 BFGS: 91 15:14:35 -731.967365 0.059788 BFGS: 92 15:14:35 -731.968434 0.056422 BFGS: 93 15:14:35 -731.969638 0.052272 BFGS: 94 15:14:35 -731.970716 0.048286 BFGS: 95 15:14:36 -731.971643 0.044667 BFGS: 96 15:14:36 -731.972696 0.042736 BFGS: 97 15:14:36 -731.974104 0.037442 BFGS: 98 15:14:36 -731.975626 0.033551 BFGS: 99 15:14:36 -731.976754 0.028070 BFGS: 100 15:14:36 -731.977350 0.023909 BFGS: 101 15:14:37 -731.977655 0.014402 BFGS: 102 15:14:37 -731.977839 0.014460 BFGS: 103 15:14:37 -731.977965 0.014211 BFGS: 104 15:14:37 -731.978083 0.013875 BFGS: 105 15:14:37 -731.978238 0.013298 BFGS: 106 15:14:38 -731.978444 0.012384 BFGS: 107 15:14:38 -731.978676 0.012272 BFGS: 108 15:14:38 -731.978881 0.012132 BFGS: 109 15:14:38 -731.979027 0.011369 BFGS: 110 15:14:38 -731.979121 0.008104 BFGS: 111 15:14:39 -731.979177 0.005652 BFGS: 112 15:14:39 -731.979209 0.004877 BFGS: 113 15:14:39 -731.979228 0.004598 BFGS: 114 15:14:39 -731.979242 0.004330 BFGS: 115 15:14:39 -731.979252 0.004446 BFGS: 116 15:14:39 -731.979259 0.004428 BFGS: 117 15:14:40 -731.979265 0.004314 BFGS: 118 15:14:40 -731.979269 0.004170 BFGS: 119 15:14:40 -731.979273 0.004040 BFGS: 120 15:14:40 -731.979278 0.003920 BFGS: 121 15:14:40 -731.979285 0.003778 BFGS: 122 15:14:41 -731.979296 0.003575 BFGS: 123 15:14:41 -731.979313 0.004013 BFGS: 124 15:14:41 -731.979335 0.004668 BFGS: 125 15:14:41 -731.979355 0.005345 BFGS: 126 15:14:41 -731.979368 0.004442 BFGS: 127 15:14:42 -731.979375 0.003266 BFGS: 128 15:14:42 -731.979379 0.003133 BFGS: 129 15:14:42 -731.979384 0.002975 BFGS: 130 15:14:42 -731.979392 0.002788 BFGS: 131 15:14:42 -731.979406 0.003941 BFGS: 132 15:14:42 -731.979431 0.005629 BFGS: 133 15:14:43 -731.979466 0.006406 BFGS: 134 15:14:43 -731.979501 0.005731 BFGS: 135 15:14:43 -731.979526 0.003804 BFGS: 136 15:14:43 -731.979537 0.002714 BFGS: 137 15:14:43 -731.979542 0.001378 BFGS: 138 15:14:44 -731.979543 0.000466 BFGS: 139 15:14:44 -731.979544 0.000139 BFGS: 140 15:14:44 -731.979544 0.000093 BFGS: 141 15:14:44 -731.979544 0.000052 BFGS: 142 15:14:44 -731.979544 0.000026 BFGS: 143 15:14:45 -731.979544 0.000015 BFGS: 144 15:14:45 -731.979544 0.000006 BFGS: 145 15:14:45 -731.979544 0.000003 BFGS: 146 15:14:45 -731.979544 0.000001 BFGS: 147 15:14:45 -731.979544 0.000000 BFGS: 148 15:14:45 -731.979544 0.000000 BFGS: 149 15:14:46 -731.979544 0.000000 BFGS: 150 15:14:46 -731.979544 0.000000 BFGS: 151 15:14:46 -731.979544 0.000000 Minimization converged after 151 steps. Maximum force component: 5.455514685837049e-09 eV/Angstrom Maximum stress component: 3.907245634047264e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[1.04239598e-01 0.00000000e+00 0.00000000e+00] [8.95760402e-01 1.67277901e-35 0.00000000e+00] [6.04239598e-01 5.00000000e-01 0.00000000e+00] [3.95760402e-01 5.00000000e-01 0.00000000e+00] [2.93970859e-01 3.05341617e-36 7.67230469e-36] [7.06029141e-01 7.65494419e-37 1.66456730e-35] [7.93970859e-01 5.00000000e-01 1.81833909e-35] [2.06029141e-01 5.00000000e-01 1.96553260e-35] [1.74337224e-16 2.09627852e-01 5.00000000e-01] [1.74337224e-16 7.90372148e-01 5.00000000e-01] [5.00000000e-01 7.09627852e-01 5.00000000e-01] [5.00000000e-01 2.90372148e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.55911526e-01] [7.50000000e-01 7.50000000e-01 4.55911526e-01] [7.50000000e-01 2.50000000e-01 5.44088474e-01] [2.50000000e-01 7.50000000e-01 5.44088474e-01] [6.85526764e-01 8.47389951e-01 1.34096908e-01] [3.14473236e-01 1.52610049e-01 1.34096908e-01] [3.14473236e-01 8.47389951e-01 8.65903092e-01] [6.85526764e-01 1.52610049e-01 8.65903092e-01] [1.85526764e-01 3.47389951e-01 1.34096908e-01] [8.14473236e-01 6.52610049e-01 1.34096908e-01] [8.14473236e-01 3.47389951e-01 8.65903092e-01] [1.85526764e-01 6.52610049e-01 8.65903092e-01] [6.99797756e-01 8.85346700e-01 6.34551298e-01] [3.00202244e-01 1.14653300e-01 6.34551298e-01] [3.00202244e-01 8.85346700e-01 3.65448702e-01] [6.99797756e-01 1.14653300e-01 3.65448702e-01] [1.99797756e-01 3.85346700e-01 6.34551298e-01] [8.00202244e-01 6.14653300e-01 6.34551298e-01] [8.00202244e-01 3.85346700e-01 3.65448702e-01] [1.99797756e-01 6.14653300e-01 3.65448702e-01] [6.21500099e-01 7.63887431e-01 4.90663684e-01] [3.78499901e-01 2.36112569e-01 4.90663684e-01] [3.78499901e-01 7.63887431e-01 5.09336316e-01] [6.21500099e-01 2.36112569e-01 5.09336316e-01] [1.21500099e-01 2.63887431e-01 4.90663684e-01] [8.78499901e-01 7.36112569e-01 4.90663684e-01] [8.78499901e-01 2.63887431e-01 5.09336316e-01] [1.21500099e-01 7.36112569e-01 5.09336316e-01] [5.83324377e-01 6.53368537e-01 1.42322489e-01] [4.16675623e-01 3.46631463e-01 1.42322489e-01] [4.16675623e-01 6.53368537e-01 8.57677511e-01] [5.83324377e-01 3.46631463e-01 8.57677511e-01] [8.33243768e-02 1.53368537e-01 1.42322489e-01] [9.16675623e-01 8.46631463e-01 1.42322489e-01] [9.16675623e-01 1.53368537e-01 8.57677511e-01] [8.33243768e-02 8.46631463e-01 8.57677511e-01] [5.97705147e-01 6.14675618e-01 6.40524914e-01] [4.02294853e-01 3.85324382e-01 6.40524914e-01] [4.02294853e-01 6.14675618e-01 3.59475086e-01] [5.97705147e-01 3.85324382e-01 3.59475086e-01] [9.77051470e-02 1.14675618e-01 6.40524914e-01] [9.02294853e-01 8.85324382e-01 6.40524914e-01] [9.02294853e-01 1.14675618e-01 3.59475086e-01] [9.77051470e-02 8.85324382e-01 3.59475086e-01] [1.98968264e-01 1.08438488e-01 9.62607865e-01] [8.01031736e-01 8.91561512e-01 9.62607865e-01] [8.01031736e-01 1.08438488e-01 3.73921349e-02] [1.98968264e-01 8.91561512e-01 3.73921349e-02] [6.98968264e-01 6.08438488e-01 9.62607865e-01] [3.01031736e-01 3.91561512e-01 9.62607865e-01] [3.01031736e-01 6.08438488e-01 3.73921349e-02] [6.98968264e-01 3.91561512e-01 3.73921349e-02] [6.88547094e-01 8.12068285e-01 4.28475976e-01] [3.11452906e-01 1.87931715e-01 4.28475976e-01] [3.11452906e-01 8.12068285e-01 5.71524024e-01] [6.88547094e-01 1.87931715e-01 5.71524024e-01] [1.88547094e-01 3.12068285e-01 4.28475976e-01] [8.11452906e-01 6.87931715e-01 4.28475976e-01] [8.11452906e-01 3.12068285e-01 5.71524024e-01] [1.88547094e-01 6.87931715e-01 5.71524024e-01] [5.75259257e-01 6.85589072e-01 4.40643169e-01] [4.24740743e-01 3.14410928e-01 4.40643169e-01] [4.24740743e-01 6.85589072e-01 5.59356831e-01] [5.75259257e-01 3.14410928e-01 5.59356831e-01] [7.52592570e-02 1.85589072e-01 4.40643169e-01] [9.24740743e-01 8.14410928e-01 4.40643169e-01] [9.24740743e-01 1.85589072e-01 5.59356831e-01] [7.52592570e-02 8.14410928e-01 5.59356831e-01] [1.20401399e-01 9.40331729e-02 9.36341303e-01] [8.79598601e-01 9.05966827e-01 9.36341303e-01] [8.79598601e-01 9.40331729e-02 6.36586970e-02] [1.20401399e-01 9.05966827e-01 6.36586970e-02] [6.20401399e-01 5.94033173e-01 9.36341303e-01] [3.79598601e-01 4.05966827e-01 9.36341303e-01] [3.79598601e-01 5.94033173e-01 6.36586970e-02] [6.20401399e-01 4.05966827e-01 6.36586970e-02] [2.77403194e-01 9.36705610e-02 9.29624011e-01] [7.22596806e-01 9.06329439e-01 9.29624011e-01] [7.22596806e-01 9.36705610e-02 7.03759894e-02] [2.77403194e-01 9.06329439e-01 7.03759894e-02] [7.77403194e-01 5.93670561e-01 9.29624011e-01] [2.22596806e-01 4.06329439e-01 9.29624011e-01] [2.22596806e-01 5.93670561e-01 7.03759894e-02] [7.77403194e-01 4.06329439e-01 7.03759894e-02]] cellpar = Cell([20.29544983617111, 16.376503573021846, 5.077399063666701]) forces = [[-5.04699359e-10 0.00000000e+00 0.00000000e+00] [ 5.04699359e-10 0.00000000e+00 0.00000000e+00] [-5.04699359e-10 0.00000000e+00 0.00000000e+00] [ 5.04699359e-10 0.00000000e+00 0.00000000e+00] [ 7.65706725e-10 0.00000000e+00 0.00000000e+00] [-7.65706725e-10 0.00000000e+00 0.00000000e+00] [ 7.65706725e-10 0.00000000e+00 0.00000000e+00] [-7.65706725e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 2.55119886e-09 0.00000000e+00] [ 0.00000000e+00 -2.55119886e-09 0.00000000e+00] [ 0.00000000e+00 2.55119886e-09 1.00134041e-30] [ 0.00000000e+00 -2.55119886e-09 7.51005304e-31] [ 0.00000000e+00 3.22969586e-30 1.18256488e-09] [-8.00514346e-30 0.00000000e+00 1.18256488e-09] [-2.00128587e-30 -6.45939172e-30 -1.18256488e-09] [-8.00514346e-30 6.45939172e-30 -1.18256488e-09] [-2.11125667e-09 -2.95931903e-10 -2.43423880e-09] [ 2.11125667e-09 2.95931903e-10 -2.43423880e-09] [ 2.11125667e-09 -2.95931903e-10 2.43423880e-09] [-2.11125667e-09 2.95931903e-10 2.43423880e-09] [-2.11125667e-09 -2.95931903e-10 -2.43423880e-09] [ 2.11125667e-09 2.95931903e-10 -2.43423880e-09] [ 2.11125667e-09 -2.95931903e-10 2.43423880e-09] [-2.11125667e-09 2.95931903e-10 2.43423880e-09] [ 5.48980192e-10 -7.15481314e-10 1.64877397e-09] [-5.48980192e-10 7.15481314e-10 1.64877397e-09] [-5.48980192e-10 -7.15481314e-10 -1.64877397e-09] [ 5.48980192e-10 7.15481314e-10 -1.64877397e-09] [ 5.48980192e-10 -7.15481314e-10 1.64877397e-09] [-5.48980192e-10 7.15481314e-10 1.64877397e-09] [-5.48980192e-10 -7.15481314e-10 -1.64877397e-09] [ 5.48980192e-10 7.15481314e-10 -1.64877397e-09] [-2.47313990e-10 1.99196371e-10 1.89409907e-09] [ 2.47313990e-10 -1.99196371e-10 1.89409907e-09] [ 2.47313990e-10 1.99196371e-10 -1.89409907e-09] [-2.47313990e-10 -1.99196371e-10 -1.89409907e-09] [-2.47313990e-10 1.99196371e-10 1.89409907e-09] [ 2.47313990e-10 -1.99196371e-10 1.89409907e-09] [ 2.47313990e-10 1.99196371e-10 -1.89409907e-09] [-2.47313990e-10 -1.99196371e-10 -1.89409907e-09] [-2.95112456e-09 9.82313867e-10 -3.79890681e-09] [ 2.95112456e-09 -9.82313867e-10 -3.79890681e-09] [ 2.95112456e-09 9.82313867e-10 3.79890681e-09] [-2.95112456e-09 -9.82313867e-10 3.79890681e-09] [-2.95112456e-09 9.82313867e-10 -3.79890681e-09] [ 2.95112456e-09 -9.82313867e-10 -3.79890681e-09] [ 2.95112456e-09 9.82313867e-10 3.79890681e-09] [-2.95112456e-09 -9.82313867e-10 3.79890681e-09] [-1.15802372e-10 3.24862702e-10 2.93205181e-09] [ 1.15802372e-10 -3.24862702e-10 2.93205181e-09] [ 1.15802372e-10 3.24862702e-10 -2.93205181e-09] [-1.15802372e-10 -3.24862702e-10 -2.93205181e-09] [-1.15802372e-10 3.24862702e-10 2.93205181e-09] [ 1.15802372e-10 -3.24862702e-10 2.93205181e-09] [ 1.15802372e-10 3.24862702e-10 -2.93205181e-09] [-1.15802372e-10 -3.24862702e-10 -2.93205181e-09] [ 5.68779145e-10 -2.02223921e-09 -2.37878147e-09] [-5.68779145e-10 2.02223921e-09 -2.37878147e-09] [-5.68779145e-10 -2.02223921e-09 2.37878147e-09] [ 5.68779145e-10 2.02223921e-09 2.37878147e-09] [ 5.68779145e-10 -2.02223921e-09 -2.37878147e-09] [-5.68779145e-10 2.02223921e-09 -2.37878147e-09] [-5.68779145e-10 -2.02223921e-09 2.37878147e-09] [ 5.68779145e-10 2.02223921e-09 2.37878147e-09] [ 1.64189204e-09 -1.43787944e-09 -5.00541918e-10] [-1.64189204e-09 1.43787944e-09 -5.00541918e-10] [-1.64189204e-09 -1.43787944e-09 5.00541918e-10] [ 1.64189204e-09 1.43787944e-09 5.00541918e-10] [ 1.64189204e-09 -1.43787944e-09 -5.00541918e-10] [-1.64189204e-09 1.43787944e-09 -5.00541918e-10] [-1.64189204e-09 -1.43787944e-09 5.00541918e-10] [ 1.64189204e-09 1.43787944e-09 5.00541918e-10] [ 1.69447272e-10 -2.11153610e-09 -1.63398053e-09] [-1.69447272e-10 2.11153610e-09 -1.63398053e-09] [-1.69447272e-10 -2.11153610e-09 1.63398053e-09] [ 1.69447272e-10 2.11153610e-09 1.63398053e-09] [ 1.69447272e-10 -2.11153610e-09 -1.63398053e-09] [-1.69447272e-10 2.11153610e-09 -1.63398053e-09] [-1.69447272e-10 -2.11153610e-09 1.63398053e-09] [ 1.69447272e-10 2.11153610e-09 1.63398053e-09] [ 5.45551469e-09 6.12317428e-10 1.88013123e-09] [-5.45551469e-09 -6.12317428e-10 1.88013123e-09] [-5.45551469e-09 6.12317428e-10 -1.88013123e-09] [ 5.45551469e-09 -6.12317428e-10 -1.88013123e-09] [ 5.45551469e-09 6.12317428e-10 1.88013123e-09] [-5.45551469e-09 -6.12317428e-10 1.88013123e-09] [-5.45551469e-09 6.12317428e-10 -1.88013123e-09] [ 5.45551469e-09 -6.12317428e-10 -1.88013123e-09] [-4.19966787e-09 -2.71904175e-09 8.56678051e-10] [ 4.19966787e-09 2.71904175e-09 8.56678051e-10] [ 4.19966787e-09 -2.71904175e-09 -8.56678051e-10] [-4.19966787e-09 2.71904175e-09 -8.56678051e-10] [-4.19966787e-09 -2.71904175e-09 8.56678051e-10] [ 4.19966787e-09 2.71904175e-09 8.56678051e-10] [ 4.19966787e-09 -2.71904175e-09 -8.56678051e-10] [-4.19966787e-09 2.71904175e-09 -8.56678051e-10]] stress = [ 3.90724563e-11 1.38421763e-11 -1.86548970e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.624786912781665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0