element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:11:43 -52.767511 6.848478 BFGS: 1 16:11:43 -56.564480 1.283386 BFGS: 2 16:11:43 -56.736169 0.507471 BFGS: 3 16:11:44 -56.782257 0.459297 BFGS: 4 16:11:44 -56.802968 0.615647 BFGS: 5 16:11:44 -56.829739 0.341464 BFGS: 6 16:11:44 -56.853430 0.291935 BFGS: 7 16:11:44 -56.968859 0.408275 BFGS: 8 16:11:45 -57.053921 0.434414 BFGS: 9 16:11:45 -57.125133 0.379548 BFGS: 10 16:11:45 -57.181392 0.348495 BFGS: 11 16:11:45 -57.221182 0.277776 BFGS: 12 16:11:45 -57.245713 0.190062 BFGS: 13 16:11:45 -57.258444 0.117415 BFGS: 14 16:11:46 -57.262749 0.089963 BFGS: 15 16:11:46 -57.264221 0.088076 BFGS: 16 16:11:46 -57.264835 0.083152 BFGS: 17 16:11:46 -57.265431 0.077767 BFGS: 18 16:11:46 -57.266859 0.068285 BFGS: 19 16:11:46 -57.270188 0.105992 BFGS: 20 16:11:47 -57.274627 0.135346 BFGS: 21 16:11:47 -57.279667 0.152312 BFGS: 22 16:11:47 -57.285194 0.162990 BFGS: 23 16:11:47 -57.291077 0.168737 BFGS: 24 16:11:47 -57.297213 0.171790 BFGS: 25 16:11:47 -57.303511 0.172099 BFGS: 26 16:11:47 -57.309905 0.171009 BFGS: 27 16:11:47 -57.316326 0.167890 BFGS: 28 16:11:48 -57.322723 0.163841 BFGS: 29 16:11:48 -57.329034 0.157831 BFGS: 30 16:11:48 -57.335205 0.150911 BFGS: 31 16:11:48 -57.341162 0.141826 BFGS: 32 16:11:48 -57.346833 0.133878 BFGS: 33 16:11:48 -57.352126 0.126182 BFGS: 34 16:11:48 -57.356957 0.117784 BFGS: 35 16:11:48 -57.361249 0.108400 BFGS: 36 16:11:48 -57.364956 0.098187 BFGS: 37 16:11:48 -57.368070 0.087179 BFGS: 38 16:11:48 -57.370624 0.075782 BFGS: 39 16:11:48 -57.372679 0.064352 BFGS: 40 16:11:48 -57.374302 0.053330 BFGS: 41 16:11:49 -57.375558 0.043011 BFGS: 42 16:11:49 -57.376504 0.033611 BFGS: 43 16:11:49 -57.377182 0.025260 BFGS: 44 16:11:49 -57.377629 0.018203 BFGS: 45 16:11:49 -57.377881 0.015228 BFGS: 46 16:11:49 -57.377981 0.016048 BFGS: 47 16:11:49 -57.378069 0.016354 BFGS: 48 16:11:49 -57.378376 0.017838 BFGS: 49 16:11:49 -57.378889 0.023246 BFGS: 50 16:11:49 -57.379694 0.029130 BFGS: 51 16:11:49 -57.380865 0.034564 BFGS: 52 16:11:50 -57.382484 0.040253 BFGS: 53 16:11:50 -57.384668 0.043427 BFGS: 54 16:11:50 -57.387603 0.039822 BFGS: 55 16:11:50 -57.391420 0.029429 BFGS: 56 16:11:50 -57.393515 0.110373 BFGS: 57 16:11:51 -57.394179 0.033561 BFGS: 58 16:11:51 -57.394490 0.010470 BFGS: 59 16:11:51 -57.394560 0.010428 BFGS: 60 16:11:52 -57.394587 0.011277 BFGS: 61 16:11:52 -57.394597 0.011388 BFGS: 62 16:11:52 -57.394609 0.011830 BFGS: 63 16:11:52 -57.394636 0.012270 BFGS: 64 16:11:52 -57.394708 0.022411 BFGS: 65 16:11:52 -57.394888 0.041474 BFGS: 66 16:11:52 -57.395311 0.069110 BFGS: 67 16:11:52 -57.396036 0.089435 BFGS: 68 16:11:53 -57.396811 0.082941 BFGS: 69 16:11:53 -57.397649 0.055388 BFGS: 70 16:11:53 -57.398292 0.024960 BFGS: 71 16:11:53 -57.398437 0.021196 BFGS: 72 16:11:53 -57.398491 0.007793 BFGS: 73 16:11:53 -57.398487 0.020204 BFGS: 74 16:11:53 -57.398517 0.008584 BFGS: 75 16:11:53 -57.398526 0.008017 BFGS: 76 16:11:53 -57.398603 0.017686 BFGS: 77 16:11:54 -57.398685 0.021671 BFGS: 78 16:11:54 -57.398941 0.021727 BFGS: 79 16:11:54 -57.399328 0.012878 BFGS: 80 16:11:54 -57.399820 0.021888 BFGS: 81 16:11:54 -57.400462 0.034525 BFGS: 82 16:11:54 -57.401155 0.046571 BFGS: 83 16:11:54 -57.401994 0.056440 BFGS: 84 16:11:55 -57.402448 0.060167 BFGS: 85 16:11:55 -57.402943 0.040922 BFGS: 86 16:11:55 -57.403261 0.031471 BFGS: 87 16:11:55 -57.403558 0.026422 BFGS: 88 16:11:55 -57.403781 0.028932 BFGS: 89 16:11:56 -57.403971 0.027609 BFGS: 90 16:11:56 -57.403965 0.058858 BFGS: 91 16:11:56 -57.404106 0.038774 BFGS: 92 16:11:56 -57.404124 0.009600 BFGS: 93 16:11:56 -57.404200 0.012631 BFGS: 94 16:11:56 -57.404315 0.043574 BFGS: 95 16:11:56 -57.404393 0.034897 BFGS: 96 16:11:56 -57.404480 0.019005 BFGS: 97 16:11:56 -57.404516 0.002934 BFGS: 98 16:11:56 -57.404524 0.011025 BFGS: 99 16:11:57 -57.404532 0.007703 BFGS: 100 16:11:57 -57.404534 0.003684 BFGS: 101 16:11:57 -57.404536 0.001732 BFGS: 102 16:11:57 -57.404537 0.001827 BFGS: 103 16:11:57 -57.404539 0.002244 BFGS: 104 16:11:57 -57.404541 0.004111 BFGS: 105 16:11:57 -57.404546 0.007263 BFGS: 106 16:11:57 -57.404559 0.011460 BFGS: 107 16:11:58 -57.404586 0.017236 BFGS: 108 16:11:58 -57.404643 0.024785 BFGS: 109 16:11:58 -57.404756 0.038931 BFGS: 110 16:11:58 -57.404761 0.067179 BFGS: 111 16:11:58 -57.404942 0.004727 BFGS: 112 16:11:58 -57.405015 0.006829 BFGS: 113 16:11:58 -57.405032 0.033673 BFGS: 114 16:11:58 -57.405067 0.010048 BFGS: 115 16:11:58 -57.405085 0.007433 BFGS: 116 16:11:59 -57.405118 0.011386 BFGS: 117 16:11:59 -57.405130 0.003156 BFGS: 118 16:11:59 -57.405136 0.002201 BFGS: 119 16:11:59 -57.405137 0.001877 BFGS: 120 16:11:59 -57.405138 0.001799 BFGS: 121 16:11:59 -57.405140 0.002023 BFGS: 122 16:11:59 -57.405142 0.003815 BFGS: 123 16:11:59 -57.405147 0.004881 BFGS: 124 16:11:59 -57.405154 0.010525 BFGS: 125 16:12:00 -57.405167 0.013053 BFGS: 126 16:12:00 -57.405193 0.021991 BFGS: 127 16:12:00 -57.405246 0.027195 BFGS: 128 16:12:00 -57.405351 0.029368 BFGS: 129 16:12:00 -57.405476 0.026477 BFGS: 130 16:12:00 -57.405605 0.016878 BFGS: 131 16:12:01 -57.405653 0.014082 BFGS: 132 16:12:01 -57.405668 0.007844 BFGS: 133 16:12:01 -57.405678 0.002656 BFGS: 134 16:12:01 -57.405679 0.001717 BFGS: 135 16:12:01 -57.405679 0.000678 BFGS: 136 16:12:01 -57.405679 0.001258 BFGS: 137 16:12:01 -57.405679 0.000654 BFGS: 138 16:12:01 -57.405679 0.000734 BFGS: 139 16:12:02 -57.405680 0.000752 BFGS: 140 16:12:02 -57.405680 0.000888 BFGS: 141 16:12:02 -57.405680 0.001506 BFGS: 142 16:12:03 -57.405681 0.002588 BFGS: 143 16:12:03 -57.405683 0.004111 BFGS: 144 16:12:03 -57.405689 0.006264 BFGS: 145 16:12:04 -57.405702 0.008603 BFGS: 146 16:12:04 -57.405722 0.009781 BFGS: 147 16:12:04 -57.405741 0.007856 BFGS: 148 16:12:04 -57.405751 0.016147 BFGS: 149 16:12:04 -57.405760 0.002462 BFGS: 150 16:12:04 -57.405769 0.002985 BFGS: 151 16:12:05 -57.405773 0.003660 BFGS: 152 16:12:05 -57.405774 0.000868 BFGS: 153 16:12:05 -57.405774 0.000868 BFGS: 154 16:12:05 -57.405774 0.000846 BFGS: 155 16:12:05 -57.405775 0.000878 BFGS: 156 16:12:05 -57.405776 0.001167 BFGS: 157 16:12:05 -57.405778 0.002062 BFGS: 158 16:12:05 -57.405784 0.004252 BFGS: 159 16:12:05 -57.405797 0.007619 BFGS: 160 16:12:06 -57.405821 0.012351 BFGS: 161 16:12:06 -57.405854 0.013753 BFGS: 162 16:12:06 -57.405890 0.010481 BFGS: 163 16:12:06 -57.405915 0.007710 BFGS: 164 16:12:06 -57.405930 0.031235 BFGS: 165 16:12:06 -57.405947 0.012176 BFGS: 166 16:12:06 -57.405961 0.011403 BFGS: 167 16:12:06 -57.405982 0.021171 BFGS: 168 16:12:06 -57.406003 0.013152 BFGS: 169 16:12:06 -57.406028 0.014005 BFGS: 170 16:12:07 -57.406045 0.010407 BFGS: 171 16:12:07 -57.406042 0.021504 BFGS: 172 16:12:07 -57.406055 0.003435 BFGS: 173 16:12:07 -57.406058 0.003711 BFGS: 174 16:12:07 -57.406060 0.014294 BFGS: 175 16:12:07 -57.406065 0.004998 BFGS: 176 16:12:08 -57.406068 0.003514 BFGS: 177 16:12:08 -57.406078 0.006166 BFGS: 178 16:12:08 -57.406082 0.003440 BFGS: 179 16:12:08 -57.406083 0.002387 BFGS: 180 16:12:08 -57.406084 0.001140 BFGS: 181 16:12:08 -57.406084 0.003892 BFGS: 182 16:12:09 -57.406084 0.000386 BFGS: 183 16:12:09 -57.406084 0.000472 BFGS: 184 16:12:09 -57.406084 0.000436 BFGS: 185 16:12:09 -57.406085 0.000386 BFGS: 186 16:12:09 -57.406085 0.000306 BFGS: 187 16:12:09 -57.406085 0.000142 BFGS: 188 16:12:09 -57.406085 0.000030 BFGS: 189 16:12:09 -57.406085 0.000002 BFGS: 190 16:12:10 -57.406085 0.000001 BFGS: 191 16:12:10 -57.406085 0.000000 BFGS: 192 16:12:10 -57.406085 0.000000 BFGS: 193 16:12:11 -57.406085 0.000000 BFGS: 194 16:12:11 -57.406085 0.000000 Minimization converged after 194 steps. Maximum force component: 1.0866101065885958e-09 eV/Angstrom Maximum stress component: 2.8020961015067514e-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'] basis = [[0.90717119 0.57114145 0.7780967 ] [0.59282881 0.42885855 0.2780967 ] [0.09282881 0.07114145 0.7219033 ] [0.40717119 0.92885855 0.2219033 ] [0.09282881 0.42885855 0.2219033 ] [0.40717119 0.57114145 0.7219033 ] [0.90717119 0.92885855 0.2780967 ] [0.59282881 0.07114145 0.7780967 ] [0.87773947 0.68832127 0.8697837 ] [0.62226053 0.31167873 0.3697837 ] [0.12226053 0.18832127 0.6302163 ] [0.37773947 0.81167873 0.1302163 ] [0.12226053 0.31167873 0.1302163 ] [0.37773947 0.68832127 0.6302163 ] [0.87773947 0.81167873 0.3697837 ] [0.62226053 0.18832127 0.8697837 ] [0.77532621 0.65055757 0.97139193] [0.72467379 0.34944243 0.47139193] [0.22467379 0.15055757 0.52860807] [0.27532621 0.84944243 0.02860807] [0.22467379 0.34944243 0.02860807] [0.27532621 0.65055757 0.52860807] [0.77532621 0.84944243 0.47139193] [0.72467379 0.15055757 0.97139193]] cellpar = Cell([[7.393255881424342, -1.0673882863926289e-35, 0.0], [-5.296325493546735e-37, 7.423055051038266, 0.0], [0.0, 0.0, 8.90625063235015]]) forces = [[-3.37875445e-10 9.99259230e-10 1.08229357e-09] [ 3.37875445e-10 -9.99259230e-10 1.08229357e-09] [ 3.37875445e-10 9.99259230e-10 -1.08229357e-09] [-3.37875445e-10 -9.99259230e-10 -1.08229357e-09] [ 3.37875445e-10 -9.99259230e-10 -1.08229357e-09] [-3.37875445e-10 9.99259230e-10 -1.08229357e-09] [-3.37875445e-10 -9.99259230e-10 1.08229357e-09] [ 3.37875445e-10 9.99259230e-10 1.08229357e-09] [-3.61536806e-10 -1.08661011e-09 -1.44441255e-10] [ 3.61536806e-10 1.08661011e-09 -1.44441255e-10] [ 3.61536806e-10 -1.08661011e-09 1.44441255e-10] [-3.61536806e-10 1.08661011e-09 1.44441255e-10] [ 3.61536806e-10 1.08661011e-09 1.44441255e-10] [-3.61536806e-10 -1.08661011e-09 1.44441255e-10] [-3.61536806e-10 1.08661011e-09 -1.44441255e-10] [ 3.61536806e-10 -1.08661011e-09 -1.44441255e-10] [ 7.37647095e-10 1.39287583e-10 -9.52046793e-10] [-7.37647095e-10 -1.39287583e-10 -9.52046793e-10] [-7.37647095e-10 1.39287583e-10 9.52046793e-10] [ 7.37647095e-10 -1.39287583e-10 9.52046793e-10] [-7.37647095e-10 -1.39287583e-10 9.52046793e-10] [ 7.37647095e-10 1.39287583e-10 9.52046793e-10] [ 7.37647095e-10 -1.39287583e-10 -9.52046793e-10] [-7.37647095e-10 1.39287583e-10 -9.52046793e-10]] stress = [ 1.00509162e-11 1.49507343e-11 2.80209610e-11 0.00000000e+00 0.00000000e+00 -3.58216847e-49] energy per atom = -2.304787151163305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0