element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] 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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 14:53:29 -546.577236 2.090846 BFGS: 1 14:53:29 -547.435676 0.975100 BFGS: 2 14:53:29 -547.694110 0.404376 BFGS: 3 14:53:29 -547.776762 0.361496 BFGS: 4 14:53:29 -547.823001 0.253654 BFGS: 5 14:53:30 -547.838187 0.201485 BFGS: 6 14:53:30 -547.849106 0.133352 BFGS: 7 14:53:30 -547.858257 0.132173 BFGS: 8 14:53:30 -547.873261 0.177521 BFGS: 9 14:53:30 -547.893170 0.191443 BFGS: 10 14:53:31 -547.915044 0.181524 BFGS: 11 14:53:31 -547.930928 0.142731 BFGS: 12 14:53:31 -547.940554 0.109790 BFGS: 13 14:53:31 -547.946342 0.100146 BFGS: 14 14:53:31 -547.949965 0.094141 BFGS: 15 14:53:32 -547.952883 0.087454 BFGS: 16 14:53:32 -547.956208 0.081769 BFGS: 17 14:53:32 -547.959964 0.095634 BFGS: 18 14:53:33 -547.963403 0.080465 BFGS: 19 14:53:33 -547.966029 0.076300 BFGS: 20 14:53:33 -547.968313 0.061959 BFGS: 21 14:53:33 -547.970777 0.074285 BFGS: 22 14:53:34 -547.973214 0.055649 BFGS: 23 14:53:34 -547.975359 0.070920 BFGS: 24 14:53:34 -547.977445 0.072662 BFGS: 25 14:53:34 -547.979784 0.077424 BFGS: 26 14:53:35 -547.982116 0.085964 BFGS: 27 14:53:35 -547.983928 0.082974 BFGS: 28 14:53:35 -547.985349 0.070143 BFGS: 29 14:53:35 -547.987123 0.058989 BFGS: 30 14:53:36 -547.990209 0.093894 BFGS: 31 14:53:36 -547.995403 0.111915 BFGS: 32 14:53:36 -548.002046 0.137271 BFGS: 33 14:53:36 -548.009591 0.149112 BFGS: 34 14:53:36 -548.016752 0.124652 BFGS: 35 14:53:37 -548.021589 0.097274 BFGS: 36 14:53:37 -548.024813 0.057695 BFGS: 37 14:53:37 -548.026988 0.043425 BFGS: 38 14:53:37 -548.028464 0.044457 BFGS: 39 14:53:38 -548.029615 0.051470 BFGS: 40 14:53:38 -548.030629 0.055184 BFGS: 41 14:53:38 -548.031508 0.048708 BFGS: 42 14:53:39 -548.032295 0.048687 BFGS: 43 14:53:39 -548.032994 0.050692 BFGS: 44 14:53:39 -548.033526 0.050659 BFGS: 45 14:53:39 -548.033914 0.050216 BFGS: 46 14:53:40 -548.034311 0.048273 BFGS: 47 14:53:40 -548.034869 0.046681 BFGS: 48 14:53:40 -548.035561 0.046369 BFGS: 49 14:53:41 -548.036135 0.042986 BFGS: 50 14:53:41 -548.036475 0.041538 BFGS: 51 14:53:41 -548.036734 0.042071 BFGS: 52 14:53:41 -548.037095 0.040581 BFGS: 53 14:53:41 -548.037635 0.037960 BFGS: 54 14:53:42 -548.038224 0.032374 BFGS: 55 14:53:42 -548.038691 0.029608 BFGS: 56 14:53:42 -548.039032 0.023649 BFGS: 57 14:53:43 -548.039343 0.030090 BFGS: 58 14:53:43 -548.039687 0.042192 BFGS: 59 14:53:43 -548.040091 0.046968 BFGS: 60 14:53:43 -548.040598 0.041358 BFGS: 61 14:53:44 -548.041224 0.039074 BFGS: 62 14:53:44 -548.041919 0.034424 BFGS: 63 14:53:44 -548.042596 0.039268 BFGS: 64 14:53:44 -548.043251 0.045730 BFGS: 65 14:53:45 -548.043924 0.040722 BFGS: 66 14:53:45 -548.044558 0.035505 BFGS: 67 14:53:45 -548.045038 0.023794 BFGS: 68 14:53:46 -548.045390 0.024817 BFGS: 69 14:53:46 -548.045758 0.026100 BFGS: 70 14:53:46 -548.046220 0.037698 BFGS: 71 14:53:46 -548.046728 0.034292 BFGS: 72 14:53:46 -548.047163 0.022916 BFGS: 73 14:53:47 -548.047529 0.024268 BFGS: 74 14:53:47 -548.047895 0.025410 BFGS: 75 14:53:47 -548.048240 0.025098 BFGS: 76 14:53:47 -548.048464 0.016378 BFGS: 77 14:53:48 -548.048578 0.015952 BFGS: 78 14:53:48 -548.048661 0.016478 BFGS: 79 14:53:48 -548.048761 0.013919 BFGS: 80 14:53:48 -548.048866 0.014029 BFGS: 81 14:53:49 -548.048948 0.011386 BFGS: 82 14:53:49 -548.049008 0.009724 BFGS: 83 14:53:49 -548.049064 0.011656 BFGS: 84 14:53:49 -548.049125 0.010717 BFGS: 85 14:53:50 -548.049181 0.013812 BFGS: 86 14:53:50 -548.049222 0.011767 BFGS: 87 14:53:50 -548.049250 0.007528 BFGS: 88 14:53:50 -548.049273 0.008844 BFGS: 89 14:53:50 -548.049296 0.008415 BFGS: 90 14:53:51 -548.049320 0.007858 BFGS: 91 14:53:51 -548.049344 0.007934 BFGS: 92 14:53:51 -548.049366 0.007997 BFGS: 93 14:53:51 -548.049385 0.008071 BFGS: 94 14:53:52 -548.049408 0.008085 BFGS: 95 14:53:52 -548.049442 0.008292 BFGS: 96 14:53:52 -548.049487 0.010222 BFGS: 97 14:53:52 -548.049531 0.007524 BFGS: 98 14:53:52 -548.049558 0.006922 BFGS: 99 14:53:53 -548.049574 0.006670 BFGS: 100 14:53:53 -548.049586 0.006438 BFGS: 101 14:53:53 -548.049597 0.006228 BFGS: 102 14:53:53 -548.049607 0.005998 BFGS: 103 14:53:54 -548.049614 0.005836 BFGS: 104 14:53:54 -548.049621 0.005653 BFGS: 105 14:53:54 -548.049629 0.005451 BFGS: 106 14:53:55 -548.049640 0.005138 BFGS: 107 14:53:55 -548.049655 0.007509 BFGS: 108 14:53:55 -548.049674 0.008577 BFGS: 109 14:53:55 -548.049695 0.007142 BFGS: 110 14:53:56 -548.049717 0.006697 BFGS: 111 14:53:56 -548.049739 0.007496 BFGS: 112 14:53:56 -548.049763 0.007135 BFGS: 113 14:53:56 -548.049787 0.005274 BFGS: 114 14:53:57 -548.049804 0.005180 BFGS: 115 14:53:57 -548.049812 0.004237 BFGS: 116 14:53:57 -548.049817 0.002957 BFGS: 117 14:53:57 -548.049821 0.002890 BFGS: 118 14:53:58 -548.049826 0.003047 BFGS: 119 14:53:58 -548.049830 0.002265 BFGS: 120 14:53:58 -548.049832 0.001377 BFGS: 121 14:53:58 -548.049833 0.001103 BFGS: 122 14:53:59 -548.049834 0.001079 BFGS: 123 14:53:59 -548.049834 0.001060 BFGS: 124 14:53:59 -548.049834 0.001046 BFGS: 125 14:54:00 -548.049834 0.001022 BFGS: 126 14:54:00 -548.049835 0.000982 BFGS: 127 14:54:01 -548.049835 0.001121 BFGS: 128 14:54:02 -548.049836 0.001510 BFGS: 129 14:54:02 -548.049837 0.001553 BFGS: 130 14:54:03 -548.049838 0.001088 BFGS: 131 14:54:03 -548.049838 0.000916 BFGS: 132 14:54:04 -548.049839 0.000501 BFGS: 133 14:54:05 -548.049839 0.000489 BFGS: 134 14:54:05 -548.049839 0.000481 BFGS: 135 14:54:06 -548.049839 0.000469 BFGS: 136 14:54:06 -548.049839 0.000649 BFGS: 137 14:54:06 -548.049839 0.000827 BFGS: 138 14:54:07 -548.049840 0.000927 BFGS: 139 14:54:07 -548.049840 0.000805 BFGS: 140 14:54:08 -548.049841 0.000560 BFGS: 141 14:54:09 -548.049841 0.000193 BFGS: 142 14:54:09 -548.049841 0.000076 BFGS: 143 14:54:10 -548.049841 0.000034 BFGS: 144 14:54:10 -548.049841 0.000018 BFGS: 145 14:54:11 -548.049841 0.000006 BFGS: 146 14:54:11 -548.049841 0.000002 BFGS: 147 14:54:12 -548.049841 0.000000 BFGS: 148 14:54:12 -548.049841 0.000000 BFGS: 149 14:54:13 -548.049841 0.000000 BFGS: 150 14:54:13 -548.049841 0.000000 BFGS: 151 14:54:14 -548.049841 0.000000 BFGS: 152 14:54:14 -548.049841 0.000000 BFGS: 153 14:54:15 -548.049841 0.000000 Minimization converged after 153 steps. Maximum force component: 7.401811847353679e-09 eV/Angstrom Maximum stress component: 3.4107487655831663e-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', '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 = [[7.51026565e-01 3.81604103e-34 6.90229637e-01] [2.51026565e-01 5.00000000e-01 6.90229637e-01] [2.32830524e-01 2.54402735e-35 3.11680879e-01] [7.32830524e-01 5.00000000e-01 3.11680879e-01] [8.65933378e-01 0.00000000e+00 2.82465842e-01] [3.65933378e-01 5.00000000e-01 2.82465842e-01] [1.27622679e-01 4.32484650e-34 7.08484938e-01] [6.27622679e-01 5.00000000e-01 7.08484938e-01] [4.36918873e-01 6.13463942e-01 7.07948826e-01] [4.36918873e-01 3.86536058e-01 7.07948826e-01] [9.36918873e-01 1.13463942e-01 7.07948826e-01] [9.36918873e-01 8.86536058e-01 7.07948826e-01] [8.17461509e-01 1.26394516e-01 4.86297850e-01] [8.17461509e-01 8.73605484e-01 4.86297850e-01] [3.17461509e-01 6.26394516e-01 4.86297850e-01] [3.17461509e-01 3.73605484e-01 4.86297850e-01] [5.52356518e-01 6.16223210e-01 2.87682090e-01] [5.52356518e-01 3.83776790e-01 2.87682090e-01] [5.23565178e-02 1.16223210e-01 2.87682090e-01] [5.23565178e-02 8.83776790e-01 2.87682090e-01] [3.42337485e-01 6.65067774e-01 1.93798821e-01] [3.42337485e-01 3.34932226e-01 1.93798821e-01] [8.42337485e-01 1.65067774e-01 1.93798821e-01] [8.42337485e-01 8.34932226e-01 1.93798821e-01] [6.85623464e-01 1.65680488e-01 7.72448820e-01] [6.85623464e-01 8.34319512e-01 7.72448820e-01] [1.85623464e-01 6.65680488e-01 7.72448820e-01] [1.85623464e-01 3.34319512e-01 7.72448820e-01] [3.06728283e-01 1.63079061e-01 2.23447549e-01] [3.06728283e-01 8.36920939e-01 2.23447549e-01] [8.06728283e-01 6.63079061e-01 2.23447549e-01] [8.06728283e-01 3.36920939e-01 2.23447549e-01] [5.17175018e-01 7.73194199e-01 2.24111333e-02] [5.17175018e-01 2.26805801e-01 2.24111333e-02] [1.71750176e-02 2.73194199e-01 2.24111333e-02] [1.71750176e-02 7.26805801e-01 2.24111333e-02] [2.77152664e-01 2.44748277e-01 9.74940014e-01] [2.77152664e-01 7.55251723e-01 9.74940014e-01] [7.77152664e-01 7.44748277e-01 9.74940014e-01] [7.77152664e-01 2.55251723e-01 9.74940014e-01] [1.71076325e-01 1.29295351e-01 5.10609715e-01] [1.71076325e-01 8.70704649e-01 5.10609715e-01] [6.71076325e-01 6.29295351e-01 5.10609715e-01] [6.71076325e-01 3.70704649e-01 5.10609715e-01] [6.43557841e-01 6.63129614e-01 8.06987707e-01] [6.43557841e-01 3.36870386e-01 8.06987707e-01] [1.43557841e-01 1.63129614e-01 8.06987707e-01] [1.43557841e-01 8.36870386e-01 8.06987707e-01] [6.55387888e-01 7.54342935e-01 8.94229337e-01] [6.55387888e-01 2.45657065e-01 8.94229337e-01] [1.55387888e-01 2.54342935e-01 8.94229337e-01] [1.55387888e-01 7.45657065e-01 8.94229337e-01] [1.92864110e-01 1.03207177e-01 3.32134918e-01] [1.92864110e-01 8.96792823e-01 3.32134918e-01] [6.92864110e-01 6.03207177e-01 3.32134918e-01] [6.92864110e-01 3.96792823e-01 3.32134918e-01] [5.96140013e-01 6.02545111e-01 6.85232986e-01] [5.96140013e-01 3.97454889e-01 6.85232986e-01] [9.61400128e-02 1.02545111e-01 6.85232986e-01] [9.61400128e-02 8.97454889e-01 6.85232986e-01] [3.60063870e-01 7.57912770e-01 1.03714293e-01] [3.60063870e-01 2.42087230e-01 1.03714293e-01] [8.60063870e-01 2.57912770e-01 1.03714293e-01] [8.60063870e-01 7.42087230e-01 1.03714293e-01] [7.95264845e-01 1.02275488e-01 6.65565914e-01] [7.95264845e-01 8.97724512e-01 6.65565914e-01] [2.95264845e-01 6.02275488e-01 6.65565914e-01] [2.95264845e-01 3.97724512e-01 6.65565914e-01] [8.93349720e-01 1.02605113e-01 3.10604365e-01] [8.93349720e-01 8.97394887e-01 3.10604365e-01] [3.93349720e-01 6.02605113e-01 3.10604365e-01] [3.93349720e-01 3.97394887e-01 3.10604365e-01]] cellpar = Cell([[10.34126582588515, 5.332116780045092e-20, -0.019565508792929936], [8.065277563018301e-20, 15.14079589177166, -6.130500784710592e-18], [2.3549605074057003, -3.4634511869652166e-18, 8.672170561850672]]) forces = [[ 1.15611520e-09 -2.50229954e-27 6.25954562e-09] [ 1.15611520e-09 -2.50229954e-27 6.25954562e-09] [-5.27952042e-09 -1.33893998e-27 3.28461956e-09] [-5.27952042e-09 -1.33893998e-27 3.28461956e-09] [ 7.40181185e-09 2.75934543e-27 -6.80727974e-09] [ 7.40181185e-09 2.75934543e-27 -6.80727974e-09] [-1.95386914e-09 1.20869067e-27 -3.03888255e-09] [-1.95386914e-09 1.20869067e-27 -3.03888255e-09] [-6.55389963e-10 -2.20657484e-09 1.92469852e-09] [-6.55389963e-10 2.20657484e-09 1.92469852e-09] [-6.55389963e-10 -2.20657484e-09 1.92469852e-09] [-6.55389963e-10 2.20657484e-09 1.92469852e-09] [-1.56118957e-09 6.25907556e-09 2.02323738e-10] [-1.56118957e-09 -6.25907556e-09 2.02323738e-10] [-1.56118957e-09 6.25907556e-09 2.02323738e-10] [-1.56118957e-09 -6.25907556e-09 2.02323738e-10] [-1.24831230e-09 -6.40464091e-09 -1.39922887e-09] [-1.24831230e-09 6.40464091e-09 -1.39922887e-09] [-1.24831230e-09 -6.40464091e-09 -1.39922887e-09] [-1.24831230e-09 6.40464091e-09 -1.39922887e-09] [-1.03498115e-09 -9.96156378e-10 1.36677140e-09] [-1.03498115e-09 9.96156378e-10 1.36677140e-09] [-1.03498115e-09 -9.96156378e-10 1.36677140e-09] [-1.03498115e-09 9.96156378e-10 1.36677140e-09] [-2.77037888e-09 -1.27671100e-09 -3.00578711e-09] [-2.77037888e-09 1.27671100e-09 -3.00578711e-09] [-2.77037888e-09 -1.27671100e-09 -3.00578711e-09] [-2.77037888e-09 1.27671100e-09 -3.00578711e-09] [-4.36823997e-10 1.36561599e-09 -1.47105605e-09] [-4.36823997e-10 -1.36561599e-09 -1.47105605e-09] [-4.36823997e-10 1.36561599e-09 -1.47105605e-09] [-4.36823997e-10 -1.36561599e-09 -1.47105605e-09] [ 6.37031278e-10 -2.19556991e-09 -3.07142892e-09] [ 6.37031278e-10 2.19556991e-09 -3.07142892e-09] [ 6.37031278e-10 -2.19556991e-09 -3.07142892e-09] [ 6.37031278e-10 2.19556991e-09 -3.07142892e-09] [-3.31492024e-11 -3.88336718e-09 3.29028352e-09] [-3.31492024e-11 3.88336718e-09 3.29028352e-09] [-3.31492024e-11 -3.88336718e-09 3.29028352e-09] [-3.31492024e-11 3.88336718e-09 3.29028352e-09] [ 2.71688995e-09 -2.76775515e-09 -2.05406416e-10] [ 2.71688995e-09 2.76775515e-09 -2.05406416e-10] [ 2.71688995e-09 -2.76775515e-09 -2.05406416e-10] [ 2.71688995e-09 2.76775515e-09 -2.05406416e-10] [-9.70885575e-10 1.88961490e-09 3.00063793e-09] [-9.70885575e-10 -1.88961490e-09 3.00063793e-09] [-9.70885575e-10 1.88961490e-09 3.00063793e-09] [-9.70885575e-10 -1.88961490e-09 3.00063793e-09] [ 3.86028568e-09 4.11066972e-09 1.16220616e-10] [ 3.86028568e-09 -4.11066972e-09 1.16220616e-10] [ 3.86028568e-09 4.11066972e-09 1.16220616e-10] [ 3.86028568e-09 -4.11066972e-09 1.16220616e-10] [-2.32114716e-09 -3.39647171e-10 -1.42616558e-09] [-2.32114716e-09 3.39647171e-10 -1.42616558e-09] [-2.32114716e-09 -3.39647171e-10 -1.42616558e-09] [-2.32114716e-09 3.39647171e-10 -1.42616558e-09] [ 2.63918549e-10 1.54892341e-09 1.53777019e-09] [ 2.63918549e-10 -1.54892341e-09 1.53777019e-09] [ 2.63918549e-10 1.54892341e-09 1.53777019e-09] [ 2.63918549e-10 -1.54892341e-09 1.53777019e-09] [ 3.25371273e-09 -2.69829382e-09 -1.31083566e-09] [ 3.25371273e-09 2.69829382e-09 -1.31083566e-09] [ 3.25371273e-09 -2.69829382e-09 -1.31083566e-09] [ 3.25371273e-09 2.69829382e-09 -1.31083566e-09] [-5.00063331e-10 -4.77586141e-10 -1.09044740e-09] [-5.00063331e-10 4.77586141e-10 -1.09044740e-09] [-5.00063331e-10 -4.77586141e-10 -1.09044740e-09] [-5.00063331e-10 4.77586141e-10 -1.09044740e-09] [ 1.38212786e-10 1.61355131e-10 1.69264981e-09] [ 1.38212786e-10 -1.61355131e-10 1.69264981e-09] [ 1.38212786e-10 1.61355131e-10 1.69264981e-09] [ 1.38212786e-10 -1.61355131e-10 1.69264981e-09]] stress = [ 1.50689721e-11 2.45496715e-11 -3.41074877e-11 5.45105304e-27 8.98741771e-12 1.88676434e-31] energy per atom = -7.611803348168209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0