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 16:54:38 -730.097283 1.0723 BFGS: 1 16:54:38 -730.484709 0.5826 BFGS: 2 16:54:38 -730.651949 0.3371 BFGS: 3 16:54:39 -730.728954 0.2811 BFGS: 4 16:54:39 -730.775618 0.2452 BFGS: 5 16:54:39 -730.794420 0.2431 BFGS: 6 16:54:40 -730.815329 0.2468 BFGS: 7 16:54:40 -730.836444 0.2518 BFGS: 8 16:54:41 -730.860100 0.2568 BFGS: 9 16:54:41 -730.889257 0.2622 BFGS: 10 16:54:42 -730.923204 0.2687 BFGS: 11 16:54:42 -730.957997 0.2760 BFGS: 12 16:54:43 -730.992623 0.2842 BFGS: 13 16:54:43 -731.025693 0.2931 BFGS: 14 16:54:43 -731.056248 0.3024 BFGS: 15 16:54:43 -731.083844 0.3118 BFGS: 16 16:54:44 -731.108464 0.3209 BFGS: 17 16:54:44 -731.130389 0.3295 BFGS: 18 16:54:44 -731.150094 0.3370 BFGS: 19 16:54:44 -731.168152 0.3431 BFGS: 20 16:54:45 -731.185166 0.3473 BFGS: 21 16:54:46 -731.201663 0.3493 BFGS: 22 16:54:46 -731.218023 0.3489 BFGS: 23 16:54:48 -731.234479 0.3459 BFGS: 24 16:54:48 -731.250911 0.3407 BFGS: 25 16:54:49 -731.267354 0.3334 BFGS: 26 16:54:50 -731.283751 0.3244 BFGS: 27 16:54:50 -731.300049 0.3141 BFGS: 28 16:54:51 -731.316231 0.3029 BFGS: 29 16:54:52 -731.332316 0.2912 BFGS: 30 16:54:53 -731.348293 0.2792 BFGS: 31 16:54:53 -731.364253 0.2670 BFGS: 32 16:54:54 -731.380172 0.2581 BFGS: 33 16:54:55 -731.396045 0.2559 BFGS: 34 16:54:55 -731.411872 0.2510 BFGS: 35 16:54:55 -731.427632 0.2440 BFGS: 36 16:54:56 -731.443390 0.2352 BFGS: 37 16:54:56 -731.459144 0.2250 BFGS: 38 16:54:57 -731.474861 0.2136 BFGS: 39 16:54:57 -731.490518 0.2014 BFGS: 40 16:54:58 -731.506100 0.1886 BFGS: 41 16:54:59 -731.521595 0.1764 BFGS: 42 16:54:59 -731.536982 0.1712 BFGS: 43 16:54:59 -731.552447 0.1653 BFGS: 44 16:55:00 -731.568189 0.1584 BFGS: 45 16:55:01 -731.584062 0.1560 BFGS: 46 16:55:01 -731.599948 0.1606 BFGS: 47 16:55:01 -731.615731 0.1646 BFGS: 48 16:55:02 -731.631319 0.1680 BFGS: 49 16:55:02 -731.646948 0.1708 BFGS: 50 16:55:03 -731.662524 0.1730 BFGS: 51 16:55:03 -731.677903 0.1746 BFGS: 52 16:55:03 -731.693002 0.1755 BFGS: 53 16:55:04 -731.707771 0.1757 BFGS: 54 16:55:04 -731.722182 0.1751 BFGS: 55 16:55:05 -731.736264 0.1735 BFGS: 56 16:55:05 -731.749961 0.1711 BFGS: 57 16:55:06 -731.763232 0.1677 BFGS: 58 16:55:06 -731.776050 0.1632 BFGS: 59 16:55:07 -731.788409 0.1574 BFGS: 60 16:55:09 -731.800313 0.1502 BFGS: 61 16:55:09 -731.811801 0.1413 BFGS: 62 16:55:10 -731.823000 0.1438 BFGS: 63 16:55:10 -731.834031 0.1522 BFGS: 64 16:55:11 -731.844973 0.1582 BFGS: 65 16:55:12 -731.856176 0.1602 BFGS: 66 16:55:12 -731.868445 0.1540 BFGS: 67 16:55:13 -731.880063 0.1510 BFGS: 68 16:55:14 -731.890748 0.1483 BFGS: 69 16:55:15 -731.899545 0.1412 BFGS: 70 16:55:16 -731.904400 0.1328 BFGS: 71 16:55:17 -731.906842 0.1262 BFGS: 72 16:55:17 -731.910804 0.1134 BFGS: 73 16:55:18 -731.916490 0.0936 BFGS: 74 16:55:18 -731.921377 0.0904 BFGS: 75 16:55:19 -731.925728 0.0889 BFGS: 76 16:55:19 -731.929488 0.0790 BFGS: 77 16:55:21 -731.932529 0.0822 BFGS: 78 16:55:22 -731.934697 0.0863 BFGS: 79 16:55:22 -731.936848 0.0890 BFGS: 80 16:55:23 -731.940518 0.0908 BFGS: 81 16:55:24 -731.944118 0.0891 BFGS: 82 16:55:25 -731.948040 0.0839 BFGS: 83 16:55:26 -731.952030 0.0763 BFGS: 84 16:55:27 -731.955507 0.0696 BFGS: 85 16:55:29 -731.958405 0.0650 BFGS: 86 16:55:30 -731.960402 0.0632 BFGS: 87 16:55:31 -731.962253 0.0630 BFGS: 88 16:55:32 -731.964112 0.0635 BFGS: 89 16:55:33 -731.965482 0.0633 BFGS: 90 16:55:33 -731.966461 0.0621 BFGS: 91 16:55:34 -731.967365 0.0598 BFGS: 92 16:55:36 -731.968434 0.0564 BFGS: 93 16:55:37 -731.969638 0.0523 BFGS: 94 16:55:38 -731.970716 0.0483 BFGS: 95 16:55:39 -731.971643 0.0447 BFGS: 96 16:55:40 -731.972696 0.0427 BFGS: 97 16:55:40 -731.974104 0.0374 BFGS: 98 16:55:41 -731.975626 0.0336 BFGS: 99 16:55:42 -731.976754 0.0281 BFGS: 100 16:55:43 -731.977350 0.0239 BFGS: 101 16:55:44 -731.977655 0.0144 BFGS: 102 16:55:45 -731.977839 0.0145 BFGS: 103 16:55:46 -731.977965 0.0142 BFGS: 104 16:55:47 -731.978083 0.0139 BFGS: 105 16:55:48 -731.978238 0.0133 BFGS: 106 16:55:48 -731.978444 0.0124 BFGS: 107 16:55:49 -731.978676 0.0123 BFGS: 108 16:55:50 -731.978881 0.0121 BFGS: 109 16:55:50 -731.979027 0.0114 BFGS: 110 16:55:51 -731.979121 0.0081 BFGS: 111 16:55:52 -731.979177 0.0057 BFGS: 112 16:55:53 -731.979209 0.0049 BFGS: 113 16:55:54 -731.979228 0.0046 BFGS: 114 16:55:55 -731.979242 0.0043 BFGS: 115 16:55:56 -731.979252 0.0044 BFGS: 116 16:55:57 -731.979259 0.0044 BFGS: 117 16:55:57 -731.979265 0.0043 BFGS: 118 16:55:58 -731.979269 0.0042 BFGS: 119 16:55:59 -731.979273 0.0040 BFGS: 120 16:55:59 -731.979278 0.0039 BFGS: 121 16:56:00 -731.979285 0.0038 BFGS: 122 16:56:00 -731.979296 0.0036 BFGS: 123 16:56:00 -731.979313 0.0040 BFGS: 124 16:56:01 -731.979335 0.0047 BFGS: 125 16:56:02 -731.979355 0.0053 BFGS: 126 16:56:03 -731.979368 0.0044 BFGS: 127 16:56:03 -731.979375 0.0033 BFGS: 128 16:56:04 -731.979379 0.0031 BFGS: 129 16:56:05 -731.979384 0.0030 BFGS: 130 16:56:06 -731.979392 0.0028 BFGS: 131 16:56:07 -731.979406 0.0039 BFGS: 132 16:56:08 -731.979431 0.0056 BFGS: 133 16:56:08 -731.979466 0.0064 BFGS: 134 16:56:08 -731.979501 0.0057 BFGS: 135 16:56:08 -731.979526 0.0038 BFGS: 136 16:56:09 -731.979537 0.0027 BFGS: 137 16:56:10 -731.979542 0.0014 BFGS: 138 16:56:10 -731.979543 0.0005 BFGS: 139 16:56:10 -731.979544 0.0001 BFGS: 140 16:56:11 -731.979544 0.0001 BFGS: 141 16:56:12 -731.979544 0.0001 BFGS: 142 16:56:12 -731.979544 0.0000 BFGS: 143 16:56:13 -731.979544 0.0000 BFGS: 144 16:56:14 -731.979544 0.0000 BFGS: 145 16:56:15 -731.979544 0.0000 BFGS: 146 16:56:15 -731.979544 0.0000 BFGS: 147 16:56:16 -731.979544 0.0000 BFGS: 148 16:56:17 -731.979544 0.0000 BFGS: 149 16:56:17 -731.979544 0.0000 BFGS: 150 16:56:18 -731.979544 0.0000 BFGS: 151 16:56:19 -731.979544 0.0000 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